IMPPAT_Phytochemical_identifier Reference_identifier Phytochemical name_standardised Synonymous chemical names Pubchem_CID ChEMBL ChEBI ZINC FDASRS SureChEMBL MolPort Canonical_SMILES DeepSMILES InChI InChIKey Scaffold Graph Scaffold Graph/Node Scaffold Graph/Node/Bond Functional_Groups IMPPAT3_PHYID000001 CID_145858 Flavylium anthocyanin|anthocyanins|leucoanthocyanin|red anthocyanin|anthocyanidin|anthocyanidin|anthocyanin|anthocyanin|anthocyanins|anthocyanins|anththocyanin|antyocyanins CID_145858 CHEBI:36121 ZINC000001670024 SCHEMBL342020 c1ccc(cc1)c1ccc2c([o+]1)cccc2 cccccc6))ccccc[o+]6)cccc6 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 NWKFECICNXDNOQ-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 c[o+]c IMPPAT3_PHYID000002 CID_5793 D-Glucose d-glucose|glucose CID_5793 CHEMBL1222250 CHEBI:4167 SCHEMBL1278 MolPort-021-782-999 OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000003 CID_94715 D-Glucuronic Acid d-glucuronic acid|d-glucuronic-acid|D-glucuronic acid|Glucuronic acid CID_94715 CHEMBL496672 CHEBI:47952 SCHEMBL30411 MolPort-039-099-202 OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OCO[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 AEMOLEFTQBMNLQ-AQKNRBDQSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(O)C;CC(=O)O;CO IMPPAT3_PHYID000004 CID_439215 D-Galacturonic Acid galacturonic acid|d-galacturonic acid CID_439215 CHEBI:4153 SCHEMBL24470 OC1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O OCO[C@H]C=O)O))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 AEMOLEFTQBMNLQ-YMDCURPLSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(O)C;CC(=O)O;CO IMPPAT3_PHYID000005 CID_5281643 Hyperoside hyperin|quercetin 3-galactoside|hyperoside|quercetin-3-galactoside|quercetin-3-o-galactoside|Hyperoside CID_5281643 CHEMBL251254 CHEBI:67486 ZINC000003973253 8O1CR18L82 SCHEMBL1250514 MolPort-001-740-566 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-DTGCRPNFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID000006 CID_108065 Proanthocyanidin proanthocyanidin|proanthocyanidins|Proanthocyanidin|proanthocyanidin-a-type|proanthocyandin CID_108065 SCHEMBL4747623 COc1c(O)cc(cc1O)C1Oc2c(C[C@H]1O)c(O)cc(c2[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O COccO)cccc6O)))COccC[C@H]6O)))cO)ccc6[C@@H][C@@H]O)[C@H]Occ6cO)ccc6)O)))))))cccccc6))O)))))))))O InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1 JPFCOVZKLAXXOE-XBNSMERZSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cOC;cO;CO IMPPAT3_PHYID000007 CID_5280343 Quercetin 3,3,4,5,7-pentahydroxyflavone|3,3',4',5,7-pentahydroxyflavone|3,3’,4’,5,7-pentahydroxyflavone|3,5,7,3,4-pentahydroxyflavone|quercetin|quercetine|quercetol|quercitin|Quercetin|quercetiin|quercetin (quercetin-3-o-rhamnoside)|quercegtin|quercetm|Quercetin CID_5280343 CHEMBL50 CHEBI:16243 ZINC000003869685 9IKM0I5T1E SCHEMBL19723 MolPort-001-740-557 Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O))cccccc6)O))O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000008 CID_5281621 Gossypin gossypetin-8-glucoside|gossypin|Gossypetin-8-glucoside|gossypetin-8-glucoside|Gossypin CID_5281621 CHEMBL402915 CHEBI:5525 ZINC000004098515 A3Q367XWX9 SCHEMBL1156121 MolPort-009-752-656 OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 SJRXVLUZMMDCNG-KKPQBLLMSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000009 CID_5320844 Spiraeoside quercetin-4-glucoside|quercetin-4'-glucoside|spiraeoside|spireoside|Quercetin-4'-glucoside|quercetin 4'-glucoside CID_5320844 CHEMBL402947 CHEBI:75839 ZINC000004349687 K2B74751XI SCHEMBL1155660 MolPort-006-069-272 OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 OIUBYZLTFSLSBY-HMGRVEAOSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000010 CID_44259222 Quercetin 5-glucoside saxifragin|quercetin-5-glucoside CID_44259222 OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)O))O))))))O))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13?,15-,17+,19?,21-/m1/s1 QJTYCCFDQWFJHU-LQPIGNGESA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID000011 CID_6036 D-Galactose d-galactopyranose|galactose|sugar galactose|d-galactose CID_6036 CHEMBL195923 CHEBI:4139 SCHEMBL38935 MolPort-003-934-464 OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]OCO)[C@@H][C@H][C@H]6O))O))O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000012 CID_10416 Malvalic acid malvalic acid|malvalic-acid|Malvalic acid|malvalic (8,9-methylene-8-heptadecenoic) acid CID_10416 CHEBI:6673 02AJQ7VS2H SCHEMBL25251 CCCCCCCCC1=C(C1)CCCCCCC(=O)O CCCCCCCCC=CC3)CCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20) HPSSZFFAYWBIPY-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 CC1=C(C)C1;CC(=O)O IMPPAT3_PHYID000013 CID_25310 L-Rhamnose rhamnose|l-rhamnose|l rhamnose CID_25310 CHEBI:62346 SCHEMBL713153 MolPort-029-941-784 O[C@H]1[C@H](C)OC([C@@H]([C@@H]1O)O)O O[C@H][C@H]C)OC[C@@H][C@@H]6O))O))O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 SHZGCJCMOBCMKK-JFNONXLTSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000014 CID_12921 Sterculic acid sterculic acid|Sterculic acid|sterculic (9,10-methylene-9-octadecenoic) acid CID_12921 CHEMBL3677268 CHEBI:9261 ZINC000008221051 MXV06G5ROK SCHEMBL31295 MolPort-003-983-378 CCCCCCCCC1=C(C1)CCCCCCCC(=O)O CCCCCCCCC=CC3)CCCCCCCC=O)O InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21) PQRKPYLNZGDCFH-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 CC1=C(C)C1;CC(=O)O IMPPAT3_PHYID000015 CID_6449780 (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid vernolic acid|Vernolic acid|vernolic-acid|vernolic (cis-12,13-epoxyoctadec-cis-9-enoic acid CID_6449780 CHEBI:27706 ZINC000004726635 FR42854EPW SCHEMBL55116 CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O CCCCC[C@H]O[C@H]3C/C=C\CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1 CCPPLLJZDQAOHD-GJGKEFFFSA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;C/C=C\C;CC(=O)O IMPPAT3_PHYID000016 CID_111037 alpha-Terpinyl acetate alpha terpenyl acetate|alpha terpinyl acetate|alpha-terpenyl-acetate|alpha-terpineol acetate|alpha-terpinyl acetate|alpha-terpinyl-acetate|terpenyl acetate|terpinylacetate|alpha-terpinyl acetate|alpha-Terpinyl acetate|α-terpenyl acetate|α-terpinylacetate|terpinyl acetate|Terpinyl acetate|terpenyl acetate,alpha-|α-terpinyl acetate|alpha-terpinyl acetate|p-menth-1-en-8-ol, acetate|terpinyl acetate (a-)|α- terpenyl acetate|α- terpinyl acetate|α-terpineol acetate|alpha-Terpinyl acetate CID_111037 CHEMBL3183581 CHEBI:32320 9RXE0I9F2J SCHEMBL580624 MolPort-003-939-461 CC(=O)OC(C1CCC(=CC1)C)(C)C CC=O)OCCCCC=CC6))C)))))C)C InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 IGODOXYLBBXFDW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID000017 CID_14985 Vitamin E alpha tocopherol|alpha-tocopherol|tocopherol|vitamin e|vitamin e|tocopherol, alpha-|alpha-tocopherol|α-tocopherol CID_14985 CHEMBL47 CHEBI:18145 ZINC000004095858 N9PR3490H9 SCHEMBL3097 MolPort-000-735-907 C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C C[C@@H]CCC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@@H]CCCCC)C)))))C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 GVJHHUAWPYXKBD-IEOSBIPESA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID000018 CID_222284 beta-Sitosterol beta-sitosterol|phytopherols (β-sitosterol)|sitosterol ,beta|sitosterol ,beta-|sitosterol beta-|sitosterol,beta|sitosterol, beta|sitosterol, beta-|sitosterol,beta-|ß-sitosterol|β -sitosterol|β-sitosterol|β-sitos-terol|sitosterol|beta sitosterol|beta- sitosterol|beta -sitosterol|beta-sitosteol|Beta-Sitosterol|(-)-beta-Sitosterol CID_222284 CHEMBL221542 CHEBI:27693 ZINC000004095717 S347WMO6M4 SCHEMBL16105 MolPort-001-742-476 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-OAIXMFQVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID000019 CID_31260 Isoamyl alcohol 3-methyl-1-butanol|3-methyl-butan-1-ol|3-methyl-butanol|isoamyl alcohol|3-methylbutanol|isoamyl alcohol|isopentanol|iso-amyl alcohol|isoamyl alcohol|1- butanol, 3-methyl|isoamyl alcohol (=3-methyl-1-butanol)|isoamyl alcohol(=3-methyl-1-butanol)|Isoamyl alcohol CID_31260 CHEMBL372396 CHEBI:15837 ZINC000000896830 DEM9NIT1J4 SCHEMBL12054 MolPort-001-793-103 OCCC(C)C OCCCC)C InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 PHTQWCKDNZKARW-UHFFFAOYSA-N CO IMPPAT3_PHYID000020 CID_5282745 9-Hexadecenoic acid 9-hexadecenoic-acid|9-hexadecenoic acid|9-Hexadecenoic acid|9-hexadecenoic acid|(e)-9-hexadecenoic acid ((e)-palmitoleic acid)|9-Hexadecenoic acid CID_5282745 CHEMBL3182018 CHEBI:59265 ZINC000014881154 65DJ825A3Z SCHEMBL154754 MolPort-006-169-615 CCCCCC/C=C/CCCCCCCC(=O)O CCCCCC/C=C/CCCCCCCC=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ SECPZKHBENQXJG-BQYQJAHWSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID000021 CID_88101068 4-o-beta-d-Galactopyranosyl-d-galactose 4-o-beta-d-galactopyranosyl-d-galactose CID_88101068 ZINC000026256569 SCHEMBL7152319 OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O OC[C@H][C@@H][C@@H][C@H]C=O))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11-,12-/m0/s1 DKXNBNKWCZZMJT-YPAZOXBYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC=O;CO[C@@H](C)OC IMPPAT3_PHYID000022 CID_70678558 alpha-Copaene α-copaene|α- copaene|alpha-copaene|alpha copaene|copaene, alpha|acopaene|alpha-copaene|alpha-copaene*|alphα-copaene|α-copaene*|α-copeane|ααααα-copaene|alpha-Copaene CID_70678558 CHEBI:10221 CC([C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=CC3)C)C)C CC[C@@H]CC[C@][C@@H][C@H]6C4C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 VLXDPFLIRFYIME-XIQJJJERSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C IMPPAT3_PHYID000023 CID_5281515 beta-Caryophyllene beta-caryophyllene|β caryophyllene|β -caryophyllene|β-caryophyllene|β-caryop hyllene|β-caryop hyl lene|caryophyllene, beta|caryoph yllene|(-)-β-caryophyllene|*β-caryophyllene|(−) (e)-caryophyllene|(b)-caryophyllene|(e)-caryophellene|(e)-caryophyllene-2|(e)-caryophyllene(β-caryophyllene)|bcaryophyllene|beta-caryophyllene|beta-caryophyllene*|caryophylene|caryophyllene*|trans-caryophylene|β- caryophyllene|β- -caryophyllene|β- caryoph yllene|β- caryophyllene 0.3 5.3|β--caryophyllene|β-caryophyl- lene|β-caryophyllene (+β-cedrene?)|β-caryophyllene1|β-caryophyllenea|caryophyllene|(e)-caryophyllene|trans-caryophyllene|caryophyllene, beta-|Caryophyllene|(-)-Caryophyllene CID_5281515 CHEMBL445740 CHEBI:10357 ZINC000008234282 BHW853AU9H SCHEMBL113830 MolPort-001-793-250 C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C C/C=C\CCC=C)[C@@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 NPNUFJAVOOONJE-GFUGXAQUSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID000024 CID_5281520 Humulene alpha humulene|alpha-caryophyllene|alpha-humelene|alpha-humulene|humulene|alpha-humulene|alpha-Humulene|humulene|α-caryophyllene|α-humulene|α-humelene|α-hurnulene|caryophyllene, alpha|humnulene|humulene, alpha|alpha-humulene|α- humulene|α-humulen|Humulene CID_5281520 CHEMBL251280 CHEBI:5768 ZINC000030726967 54W56MD2WD SCHEMBL106386 MolPort-003-936-163 C/C/1=C\CC(C)(C)/C=C/C/C(=C/CC1)/C C/C=C\CCC)C)/C=C/C/C=C/CC\%11)))/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ FAMPSKZZVDUYOS-HRGUGZIWSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCC=CCCC=CC1 C/C=C(\C)C;C/C=C/C IMPPAT3_PHYID000025 CID_91723653 (S,1Z,6Z)-8-Isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene germacrene-D|Germacrene-D|germacrene d|germacrene-d|germacrene D|Germacrene D|Germacrene D|Germacrene D|isogermacrene d|germacrane d|(S,1Z,6Z)-8-Isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene CID_91723653 ZINC000062592242 MolPort-046-509-015 C/C/1=C/CCC(=C)/C=C\[C@@H](CC1)C(C)C C/C=C/CCC=C)/C=C\[C@@H]CC\%10))CC)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-/t15-/m0/s1 GAIBLDCXCZKKJE-ACWLMNNXSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1C=CCCCC=CCC1 C/C=C(/C)C;C=C(C)/C=C\C IMPPAT3_PHYID000026 CID_91746561 (1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane bicycloelemene|(1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane CID_91746561 ZINC000085850227 C=C[C@]1(C)CC[C@H]2[C@@H]([C@H]1C(=C)C)C2(C)C C=C[C@]C)CC[C@H][C@@H][C@H]6C=C)C)))C3C)C InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m0/s1 LKQMMFFQYMYQOJ-SFDCQRBFSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1CCC2CC2C1 C=CC;C=C(C)C IMPPAT3_PHYID000027 CID_93081 beta-Cubebene beta-cubebene|b-cubebene|beta-cubebene|beta-Cubebene|Cubebene, beta-|Cubebene,β-|beta-cubebene|β-cubebene|cubebene, beta|bcubebene|beta-cubebene|β- cubebene|β-cubebenet|beta-Cubebene CID_93081 CHEBI:10363 ZINC000008234285 SCHEMBL4086619 CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=C)CC3)C)C CC[C@@H]CC[C@H][C@][C@H]6[C@H]3C=C)CC6))))))C)))))C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 FSRZGYRCMPZNJF-KHMAMNHCSA-N CC1CCC23CCCCC2C13 CC1CCC23CCCCC2C13 C=C1CCC23CCCCC2C13 C=C(C)C IMPPAT3_PHYID000028 CID_537697 2-Methylbutyl heptanoate 2-methylbutyl heptanoate|2-methylbutyl heptanoate2 CID_537697 SCHEMBL17240694 CCCCCCC(=O)OCC(CC)C CCCCCCC=O)OCCCC))C InChI=1S/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3 NEYFHTHRJVQMPA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000029 CID_530406 2-Methylbutyl octanoate 2-methylbutyl octanoate2 CID_530406 SCHEMBL4624176 CCCCCCCC(=O)OCC(CC)C CCCCCCCC=O)OCCCC))C InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3 XZLBJDGPIWDVIJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000030 CID_112255 2-Methylbutyl nonanoate 2-methylbutyl nonanoate2,3 CID_112255 CCCCCCCCC(=O)OCC(CC)C CCCCCCCCC=O)OCCCC))C InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-14(15)16-12-13(3)5-2/h13H,4-12H2,1-3H3 VJMUYXUHYWZMAT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000031 CID_9016 1,4-Dimethoxybenzene 1,4-dimethoxybenzene|benzene,1,4-dimethoxy|hydroquinone dimethyl ether|p-dimethoxybenzene|1,4-dimethoxybenzene|1,4-di-methoxybenzene|1,4 dimethoxy-benzene|1,4-Dimethoxybenzene CID_9016 CHEMBL1668604 ZINC000000388747 24WC6T6X0G SCHEMBL8489 MolPort-001-768-565 COc1ccc(cc1)OC COcccccc6))OC InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 OHBQPCCCRFSCAX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID000032 CID_8186 Undecanal hendecanal|undecanal|undecanal|n-undecanal|Undecanal CID_8186 CHEMBL1236576 CHEBI:46202 ZINC000001595727 B6P0A9PSHN SCHEMBL22333 MolPort-001-787-580 CCCCCCCCCCC=O CCCCCCCCCCC=O InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 KMPQYAYAQWNLME-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000033 CID_22556 2-Dodecanone 2-dodecanone|dodecan-2-one|2-Dodecanone CID_22556 CHEMBL2228472 CHEBI:89284 ZINC000002034113 P5CN8YSV3P SCHEMBL103221 MolPort-003-912-951 CCCCCCCCCCC(=O)C CCCCCCCCCCC=O)C InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3 LSKONYYRONEBKA-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000034 CID_169223 Isobutyl nonanoate isobutyl nonanoate CID_169223 ZINC000002566348 8J1S30GF9R SCHEMBL2397946 CCCCCCCCC(=O)OCC(C)C CCCCCCCCC=O)OCCC)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-11H2,1-3H3 NVVLMTNIHQHZPR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000035 CID_39742 Butyl nonanoate butyl nonanoate CID_39742 9YX9F28J2N SCHEMBL395831 CCCCCCCCC(=O)OCCCC CCCCCCCCC=O)OCCCC InChI=1S/C13H26O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3 DOLFPCDDMUMIMR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000036 CID_61185 Pentyl octanoate pentyl octanoate|amyl octanoate CID_61185 CHEBI:165637 ZINC000001608718 1KWP15429R SCHEMBL333103 MolPort-003-959-957 CCCCCCCC(=O)OCCCCC CCCCCCCC=O)OCCCCC InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3 GJWGZSBNFSBUPX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000037 CID_121739 Propyl decanoate propyl decanoate CID_121739 CHEBI:86973 ZINC000002516185 S0HE9GRS1W SCHEMBL333896 CCCCCCCCCC(=O)OCCC CCCCCCCCCC=O)OCCC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3 OVFMRFMJVFDSAA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000038 CID_35408 Butyl decanoate butyl decanoate CID_35408 ZINC000002034460 64W3201R25 SCHEMBL332903 CCCCCCCCCC(=O)OCCCC CCCCCCCCCC=O)OCCCC InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 ZRNCNTSXSYXHOW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000039 CID_80354 Dodecyl propionate dodecyl propionate CID_80354 CHEBI:172094 ZINC000059283873 7G537BMD9L SCHEMBL840188 MolPort-006-117-631 CCCCCCCCCCCCOC(=O)CC CCCCCCCCCCCCOC=O)CC InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-14H2,1-2H3 FVGJPCFYGPKBKJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000040 CID_17697 Pentadecanal pentadecanal|pentadecanal|Pentadecanal|1-pentadecanal|Pentadecanal CID_17697 CHEBI:17302 ZINC000008217469 PXR39QX5Q7 SCHEMBL120108 MolPort-006-114-670 CCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCC=O InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 XGQJZNCFDLXSIJ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000041 CID_31283 Ethyl tetradecanoate Ethyl myristate|ethyl tetradecanoate|myristic acid ethyl ester|ethyl tetradecanoate* CID_31283 CHEMBL207555 CHEBI:84849 ZINC000043523728 6995S49749 SCHEMBL116495 MolPort-003-938-660 CCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCC=O)OCC InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3 MMKRHZKQPFCLLS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000042 CID_589365 Nonyl octanoate nonyl octanoate CID_589365 CHEBI:169078 ZINC000086047262 X6F9O759XX SCHEMBL333302 CCCCCCCCCOC(=O)CCCCCCC CCCCCCCCCOC=O)CCCCCCC InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3 HSGQXSBXGSRINJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000043 CID_12366 Ethyl palmitate ethyl hexadecanoate|ethyl palmitate|ethylpalmitate|ethyl hexadecanoate|Ethyl palmitate|Ethyl Palmitate|Ethyl hexadecanoate|Ethyl palmitate|Ethylpalmitate|palmitic acid ethyl ester|ethyl hexadecanoate (=ethyl palmitate)|ethyl hexadecanoate*|hexadecanoic acid, ethyl ester|hexadecanoic acid,ethylester|Ethyl palmitate CID_12366 CHEMBL3561042 CHEBI:84932 ZINC000064858950 IRD3M534ZM SCHEMBL120620 MolPort-003-938-952 CCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCC=O)OCC InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 XIRNKXNNONJFQO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000044 CID_8122 Ethyl stearate ethyl stearate|Ethyl stearate|ethyl octadecanoate|Ethyl stearate CID_8122 CHEBI:84936 ZINC000064858945 C64RTC734W SCHEMBL24287 MolPort-001-783-297 CCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 MVLVMROFTAUDAG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000045 CID_520148 Phenethyl 2-methylbutyrate phenethyl 2-methylbutyrate|Phenethyl 2-methylbutyrate|2-methyl butanoic acid, 2-phenylethyl ester|2-phenylethyl 2-methylbutyrate|2-phenylethyi 2-methyl- butyrate|2-phenylethyl 2-rnethylbutyrate|phenethyl-2-methylbutyrate|Phenethyl 2-methylbutyrate CID_520148 CHEMBL3183389 4D2I5SJ45Q SCHEMBL872788 MolPort-003-960-148 CCC(C(=O)OCCc1ccccc1)C CCCC=O)OCCcccccc6))))))))))C InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 KVKKTLBBYFABAZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000046 CID_22311 Limonene limonene|dipentene|lemonene|limonen|*limonene|lirnonene|litnonene|limonene*|limonenem CID_22311 CHEMBL15799 CHEBI:15384 9MC3I34447 SCHEMBL8829 MolPort-001-782-985 CC1=CCC(CC1)C(=C)C CC=CCCCC6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000047 CID_95978 Pentyl 3-methylbutanoate amyl isovalerate|n-amyl isovalerate|n-amylisovalerate|pentyl isovalerate CID_95978 CHEBI:89724 ZINC000001677780 SCHEMBL1774027 MolPort-003-938-993 CCCCCOC(=O)CC(C)C CCCCCOC=O)CCC)C InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3 QURFFFCYNQXLCU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000048 CID_7799 Ethyl octanoate ethyl octanoate|ethyl octanoate|Ethyl octanoate|ethyl octanoate|Ethyl octanoate CID_7799 CHEBI:87426 ZINC000001648316 81C5MOP582 SCHEMBL454 MolPort-003-925-938 CCCCCCCC(=O)OCC CCCCCCCC=O)OCC InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 YYZUSRORWSJGET-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000049 CID_1549025 Neryl acetate nerol acetate|neryl acetate|neryl-acetate|neryl acetate|Neryl acetate|Nerol acetate|Neryl acetate|nerylacetate|nerol and its acetate|cis-geranyl acetate|neryl acetate|neryl acetate (impure)|Neryl acetate CID_1549025 CHEMBL2268549 CHEBI:141210 ZINC000004528568 OF82IJU18H SCHEMBL236190 MolPort-001-769-752 C/C(=C/COC(=O)C)/CCC=C(C)C C/C=C/COC=O)C)))))/CCC=CC)C InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- HIGQPQRQIQDZMP-FLIBITNWSA-N C/C=C(/C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000050 CID_8834 Citronellyl propionate citronellyl propionate|citronellyl propanoate|citronellyl proprionate CID_8834 CHEMBL3185956 CHEBI:171788 87R1092U7J SCHEMBL396918 MolPort-003-912-431 CCC(=O)OCCC(CCC=C(C)C)C CCC=O)OCCCCCC=CC)C)))))C InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 POPNTVRHTZDEBW-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID000051 CID_229385 Decyl propionate decyl propionate CID_229385 ZINC000001848561 MM6960IBE0 SCHEMBL1052250 CCCCCCCCCCOC(=O)CC CCCCCCCCCCOC=O)CC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3 HUOYUOXEIKDMFT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000052 CID_79545 Octyl valerate octyl valerate CID_79545 ZINC000001584009 SCHEMBL523278 CCCCCCCCOC(=O)CCCC CCCCCCCCOC=O)CCCC InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3 OUYCCOBIJYUMAK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000053 CID_15605 Undecyl acetate undecyl acetate CID_15605 CHEMBL2228459 ZINC000001848558 70Z4PZ8M0S SCHEMBL1300652 CCCCCCCCCCCOC(=O)C CCCCCCCCCCCOC=O)C InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3 CKQGCFFDQIFZFA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000054 CHEMSPIDER_73969 2-Phenylethyl valerate 2-phenylethyl valerate CCCCC(=O)OCCc1ccccc1 CCCCC=O)OCCcccccc6 InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 PDGPIBIURNPBSE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000055 CID_111440 Citronellyl isovalerate citronellyl isovalerate CID_111440 CHEBI:171853 SCHEMBL872895 CC(CCC=C(C)C)CCOC(=O)CC(C)C CCCCC=CC)C)))))CCOC=O)CCC)C InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3 WZTNQQJXPYEGAF-UHFFFAOYSA-N CC=C(C)C;COC(C)=O IMPPAT3_PHYID000056 CID_6441593 2-Dodecenyl acetate (e)-2-dodecenyl acetate CID_6441593 ZINC000002575444 SCHEMBL3506667 CCCCCCCCC/C=C/COC(=O)C CCCCCCCCC/C=C/COC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h11-12H,3-10,13H2,1-2H3/b12-11+ AMIUTTABDVIFDZ-VAWYXSNFSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID000057 CID_5284421 Methyl linoleate methyl linolate|methyl linoleate|methyllinoleate|Methyl linoleate|Methyl linoleate|me-linolenate|linoleic acid methyl ester|methyl ester of linoleic acid|methylester of linoleic acid|methyl linoleate|methyl (z,z )-9,12-octadecadienoate|(z,z)-9,12-methyl octadecadienoate (= methyl linoleate)|methyl linoleate*|methyl linoleolate|Methyl linoleate CID_5284421 CHEMBL3183866 CHEBI:69080 ZINC000004501378 24N6726DE5 SCHEMBL56345 MolPort-001-785-547 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC CCCCC/C=C\C/C=C\CCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- WTTJVINHCBCLGX-NQLNTKRDSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000058 CID_5364509 Methyl oleate methyl oleate|oleic acid methyl ester|oleic acid, methyl ester CID_5364509 CHEMBL465725 CHEBI:27542 ZINC000038141473 39736AJ06R SCHEMBL37371 MolPort-001-740-140 CCCCCCCC/C=C\CCCCCCCC(=O)OC CCCCCCCC/C=C\CCCCCCCC=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- QYDYPVFESGNLHU-KHPPLWFESA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000059 CID_5282184 Ethyl linoleate ethyl linoleate|Ethyl linoleate|linoleic acid ethyl ester|ethyl linolate|ethyl linoleate b|ethyl linoleate|Ethyl Linoleate CID_5282184 CHEMBL2106238 CHEBI:31572 ZINC000004474575 MJ2YTT4J8M SCHEMBL81540 MolPort-003-937-820 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC CCCCC/C=C\C/C=C\CCCCCCCC=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- FMMOOAYVCKXGMF-MURFETPASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000060 CID_5352847 germacrene d-4-ol germacra-1(10),5-dien-4-ol|germacra-1(10),5-dien-4-ol|germacrene d-4-ol|germacrene-d-4-ol|germacrene d-4-ol|germacrene-d-4-ol|germacrene d-4-ol|germacrene d - 4 ol|germacrene d-4- ol|germacrened-4-ol|germacrene δ-4-ol|germacrene d-4-ol CID_5352847 CHEBI:141218 C/C/1=C\CCC(C)(O)/C=C/C(CC1)C(C)C C/C=C\CCCC)O)/C=C/CCC\%10))CC)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+ RHCTXHCNRLCYBN-BMCYRRRCSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCC=CCCC1 C/C=C(\C)C;CO;C/C=C/C IMPPAT3_PHYID000061 CID_7655 Phenethyl isobutyrate 2-phenylethyl isobutyrate|2-phenyl ethyl isobutyrate|phenylethyl isobutyrate|phenethyl isobutyrate CID_7655 CHEMBL3184929 CHEBI:87409 ZINC000000396101 QRZ4RE7DCL SCHEMBL114275 O=C(C(C)C)OCCc1ccccc1 O=CCC)C))OCCcccccc6 InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 JDQVBGQWADMTAM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000062 CID_7600 Isoamyl phenylacetate isoamyl phenylacetate CID_7600 ZINC000000393725 E5RHQ50DDC SCHEMBL996081 MolPort-003-959-959 CC(CCOC(=O)Cc1ccccc1)C CCCCOC=O)Ccccccc6)))))))))))C InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 QWBQBUWZZBUFHN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000063 CID_5365890 (2Z,6E)-Farnesal (2e,6z)-farnesal|2e,6z-farnesal|(2z,6e)-farnesal|(z,e)-farnesal CID_5365890 CHEBI:35968 ZINC000013507228 W294Y02P00 SCHEMBL1301128 O=C/C=C(\CC/C=C(/CCC=C(C)C)\C)/C O=C/C=C\CC/C=C/CCC=CC)C)))))\C)))))/C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11- YHRUHBBTQZKMEX-PVMFERMNSA-N C/C(C)=C\C=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000064 CID_971 Oxalic acid oxalic acid|oxalic-acid|ethanedioic acid CID_971 CHEMBL146755 CHEBI:16995 ZINC000006021239 9E7R5L6H31 SCHEMBL776 MolPort-001-779-798 OC(=O)C(=O)O OC=O)C=O)O InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) MUBZPKHOEPUJKR-UHFFFAOYSA-N O=C(O)C(=O)O IMPPAT3_PHYID000065 CID_6419725 alpha-Carotene alpha carotene|alpha-carotene|α-carotene|carotene|carotin|epsilon carotene|carotene|carotene|α-carotenes CID_6419725 CHEBI:35147 ZINC000008219947 45XWE1Z69V SCHEMBL5313099 MolPort-006-069-097 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@H]C=CCCC6C)C)))))C)))))\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 ANVAOWXLWRTKGA-NTXLUARGSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C)C;CC=C(C)C IMPPAT3_PHYID000066 CID_6037 Folic folacin|folic|folic acid CID_6037 CHEMBL1622 CHEBI:27470 ZINC000008577218 935E97BOY8 SCHEMBL3876 MolPort-044-561-726 OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N OC=O)CC[C@@H]C=O)O))NC=O)cccccc6))NCccnccn6)c=O)nc[nH]6)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N CC1CCCC2CCC(CCC3CCCCC3)CC12 OC1NCNC2NCC(CNC3CCCCC3)NC12 O=c1nc[nH]c2ncc(CNc3ccccc3)nc12 CC(=O)O;cC(=O)NC;cNC;cnc;c=O;c[nH]c;cN IMPPAT3_PHYID000067 CID_1130 Thiamine aneurin|aneurine|thiamin|thiamine|vitamin b1|vitamin b1|vitamin b-1 CID_1130 CHEMBL1547 CHEBI:18385 ZINC000000049153 4ABT0J945J SCHEMBL22129283 MolPort-001-920-086 OCCc1sc[n+](c1C)Cc1cnc(nc1N)C OCCcsc[n+]c5C))Cccncnc6N)))C InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 JZRWCGZRTZMZEH-UHFFFAOYSA-N C1CCC(CC2CCCC2)CC1 C1NCC(CN2CCSC2)CN1 c1ncc(C[n+]2ccsc2)cn1 CO;csc;c[n+](C)c;cnc;cN IMPPAT3_PHYID000068 CID_493570 Riboflavin riboflavin|riboflavine|vitamin b2|vitamin b2 CID_493570 CHEMBL1534 CHEBI:17015 ZINC000002036848 TLM2976OFR SCHEMBL7706 MolPort-003-934-329 OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O OC[C@H][C@H][C@H]Cnc-cncc6ccC)cc6)C)))))))c=O)[nH]c=O)n6))))))))O))O))O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1CC(C)C2CC3CCCCC3CC2C1 OC1NC(O)C2NC3CCCCC3NC2N1 O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1 CO;cn(C)c;cnc;c=O;c[nH]c IMPPAT3_PHYID000069 CID_938 Nicotinic acid niacin|niacine|nicotinic acid|nicotinic-acid CID_938 CHEMBL573 CHEBI:15940 ZINC000000001795 2679MF687A SCHEMBL16147135 MolPort-046-864-773 OC(=O)c1cccnc1 OC=O)ccccnc6 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(=O)O;cnc IMPPAT3_PHYID000070 CID_3503 Gossypol (+)-gossypol|gossoypol|gossypol|Gossypol|Gossypol,(-)- CID_3503 CHEMBL51483 ZINC000003775575 XNA7DR63CQ SCHEMBL3939 MolPort-003-665-510 O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C O=CccO)cO)ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))O))O))))))))))))CC)C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 QBKSWRVVCFFDOT-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 cC=O;cO IMPPAT3_PHYID000071 CID_11005 Myristic acid myristic acid|myristic-acid|tetradecanoic acid|myristic acid|Myristic acid|tetradecanoic acid|Myristic acid|Tetradecanoic acid|myristic acit|myristic(tetradecanoic)acid|crodacid|miristic acid|mylistic acid|myristic (tetradecanoic) acid|n-tetradecanoic acid|tetradecanoic acid|tetradecanoicacid|tetradecanoic acid (myristic acid)|tetradecanoic (myristic) acid|tetradecanoic(myristic)acid|tetradecanonic acid|myristic acid (c14)|myritic acid|tetradecanoic acid (= myristic acid)|tetradecanoic acid (=myristic acid)|tetradecanoic acid (in mixture)|tetradecanoic acid(myristic acid)|myristic|Myristic Acid CID_11005 CHEMBL111077 CHEBI:28875 ZINC000001530417 0I3V7S25AW SCHEMBL6374 MolPort-001-779-744 CCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000072 CID_985 Palmitic acid hexadecanoic acid|hexadecanoic-acid|palmitate|palmitic acid|palmitic-acid|hexadecanoic acid|Palmitic acid|Palmitic acid|hexadecanoic|palmitic|hexadecanoic acid (palmitic acid)|palmitc acid|palmitic acids|palmitic (hexadecanoic) acid|hexadecanoicacid|hexadecanoic acid (palmitic)|n-hexadecanoic acid|palmitic acid (hexadecanoic acid)|hexadecanoic (palmitic) acid|palmistic acid|hexadecanoic acid*|n- hexadecanoic acid|palmitic acid|Palmitic Acid CID_985 CHEMBL82293 CHEBI:15756 ZINC000006072466 2V16EO95H1 SCHEMBL6177 MolPort-001-780-241 CCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCC=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000073 CID_5281 Stearic acid octadecanoic acid|stearic acid|stearic-acid|octadecanoic acid|Octadecanoic acid|stearic acid|Stearic acid|stearic|stearic acids|stearic acid [octadecanoic acid]|octadecanoic acid (stearic acid)|stearicacid(c18_0)|stearicacid|Stearic Acid CID_5281 CHEMBL46403 CHEBI:28842 ZINC000004978673 4ELV7Z65AP SCHEMBL659 MolPort-002-317-291 CCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCC=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000074 CID_445638 Palmitoleic acid cis-9-hexadecenoic acid|palmitoleic|palmitoleic acid|palmitoleic-acid|Palmitoleic acid|palmistoleic acid|cis-9-hexadecenoic acid|Cis-9-hexadecenoic acid|palmitileic acid|(z)-hexadec-9-enoic acid|(z)-9-hexadecenoic acid (syn. palmitoleic acid)|9-hexadecenoic acid (cas)|cis-hexadec-9-enoic acid|palmitoleic acid (c16_1)|Palmitoleic Acid|palmitoleic acid (c16:1) CID_445638 CHEMBL453509 CHEBI:28716 ZINC000008221009 209B6YPZ4I SCHEMBL33310 MolPort-001-740-137 CCCCCC/C=C\CCCCCCCC(=O)O CCCCCC/C=C\CCCCCCCC=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- SECPZKHBENQXJG-FPLPWBNLSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000075 CID_445639 Oleic acid oleate|oleic acid|oleic-acid|z-9-octadecenoic acid|Oleic acid|Oleic acid|oleic|oleic acd|cis-oleic acid|cis-9-octadecenoic acid|oleic acid|Oleic Acid CID_445639 CHEMBL8659 CHEBI:16196 ZINC000006845860 2UMI9U37CP SCHEMBL1138 MolPort-001-788-274 CCCCCCCC/C=C\CCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- ZQPPMHVWECSIRJ-KTKRTIGZSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000076 CID_5280934 Linolenic acid linolenic acid|linolenate|linolenic acid, alpha-|α-linolenic acid|linolenic acid, alpha|Linolenic Acid CID_5280934 CHEMBL8739 CHEBI:27432 ZINC000003802189 0RBV727H71 SCHEMBL15282 MolPort-003-937-817 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000077 CID_5280450 Linoleic acid linoleic acid|linoleic acids|linolic acid|(e,e)-9,12-octadecadienoic acid (syn. linoleic acid)|(z,z,z)-9,12,15-octadecatrienoic acid (linoleic acid)|(z,z)-9,12-octadecadienoic acid (linoleic acid)|linoleic|Linoleic Acid CID_5280450 CHEMBL267476 CHEBI:17351 ZINC000004474613 9KJL21T0QJ SCHEMBL7067 MolPort-001-788-459 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCC/C=C\C/C=C\CCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000078 CID_105563 Glycerides, C14-18 (c14-c18)trialkyl glyceride|glycerides CID_105563 SCHEMBL2326840 CCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCC=O)OCCCO))O InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-14-15(18)13-17/h15,17-18H,2-14H2,1H3 CLRCAFAXMVNJRH-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID000079 CID_5356421 Vernolic acid 12,13-epoxyoleic acid CID_5356421 CHEMBL2447889 CHEBI:38299 SCHEMBL2229311 CCCCCC1OC1C/C=C\CCCCCCCC(=O)O CCCCCCOC3C/C=C\CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- CCPPLLJZDQAOHD-FLIBITNWSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;C/C=C\C;CC(=O)O IMPPAT3_PHYID000080 CID_73981555 Cyanidin 4'-glucoside cyanidin 4'-glucoside|cyanidin 4'-glucoside CID_73981555 CHEBI:175594 OCC1OC(Oc2ccc(cc2O)c2[o+]c3cc(O)cc(c3cc2O)O)C(C(C1O)O)O OCCOCOcccccc6O)))c[o+]cccO)ccc6cc%10O))))O)))))))))))))CCC6O))O))O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 CSNMEDJMOXSNRZ-UHFFFAOYSA-O C1CCC(CC2CCC(C3CCC4CCCCC4C3)CC2)CC1 C1CCC(OC2CCC(C3CCC4CCCCC4O3)CC2)OC1 c1ccc2[o+]c(-c3ccc(OC4CCCCO4)cc3)ccc2c1 CO;cOC(C)OC;cO;c[o+]c IMPPAT3_PHYID000081 CID_332 2-Methoxy-4-vinylphenol 2-methoxy-4-vinyl-phenol|2-methoxy-4-vinylphenol|3-methoxy-4-hydroxystyrene|4-vinyl-2-methoxyphenol|4-vinyl-guaiacol|4-vinylguaiacol|guaiacol, 4-vinyl|3-methoxy-4-hydroxystyrene|4-vinyl-2-methoxyphenol|4-vinylguiacol|4-vinylguiacol|Guaiacol 4-vinyl|Guaiacol, 4-vinyl|2-methoxγ-4-vinylphenol|p-vinylguaiacol|p-vinyl-guaiacol|p-vinylguaicol|2-methoxy-4- vinylphenol|2-methoxy-4-vinylphenol (in mixture)|2-Methoxy-4-vinylphenol|4-Vinylguaiacol CID_332 CHEMBL1232595 CHEBI:42438 ZINC000001849800 DA069CTH0O SCHEMBL54199 MolPort-003-960-024 COc1cc(C=C)ccc1O COcccC=C))ccc6O InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 YOMSJEATGXXYPX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC=C IMPPAT3_PHYID000082 CID_101286238 Aldobiouronic acid aldobiouronic-acid|4-aldobiouronic-acid|aldobiouronic acid|aldobiuronic acid|aldobiuronic-acid|alsobiuronic-acid|aldobiouronic acid CID_101286238 ZINC000238740923 O=C[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O O=C[C@@H][C@H][C@H][C@@H]CO[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O))O))O))O InChI=1S/C12H20O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7-,8-,9+,10-,12+/m0/s1 NBTUEARNKVTGKY-VDQQCXGFSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID000083 CID_71597391 Triterpenoids triterpenoids CID_71597391 O[C@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)[C@]([C@H]1O)(C)O O[C@H]C[C@@]C)C=CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C))))[C@][C@H]6O))C)O InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1 WYJAKKNMIDWZKG-VJZIOILKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CC=C3C4CCCCC4CCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID000084 CID_119250 Epoxyoleic acid cis-9,10-epoxystearic acid|epoxyoleic acid|oxiraneoctanoic acid,3-octyl-,cis- CID_119250 CHEBI:138262 ZINC000008860459 V168Q47TLP SCHEMBL2727903 MolPort-001-790-246 CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O CCCCCCCC[C@H]O[C@H]3CCCCCCCC=O)O InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1 IMYZYCNQZDBZBQ-SJORKVTESA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;CC(=O)O IMPPAT3_PHYID000085 CID_5281672 Myricetin cannabiscetin|myricetin|myricetol|cannabiscetin|Myricetin|Myricetol CID_5281672 CHEMBL164 CHEBI:18152 ZINC000003874317 76XC01FTOJ SCHEMBL19302 MolPort-001-740-532 Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))O))cccO)ccc6)O))O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000086 CID_6602304 Cyanidin 3-O-beta-D-sambubioside cyanidin-3-sambubioside|cyanidin-3-sambubioside|Cyanidin-3-sambubioside CID_6602304 CHEBI:74811 7RKF71MYMB SCHEMBL4266827 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 ZPPQIOUITZSYAO-AOBOYTTNSA-O C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID000087 CID_68972 1-Triacontanol 1-triacontanol|1-tricontanol|melissyl alcohol|myricyl alcohol|myricyl-alcohol|n-triacontanol|prosopol|triacontan-1-ol|triacontanol|triacontanol-1|triacontyl alcohol|Myricyl alcohol|Triacontan-1-ol|Triacontanol|tri-acontanol|tria-contanols CID_68972 CHEMBL1079147 CHEBI:28409 ZINC000006920386 767RD0E90B SCHEMBL16858 MolPort-003-939-655 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3 REZQBEBOWJAQKS-UHFFFAOYSA-N CO IMPPAT3_PHYID000088 CID_12309057 beta-sitosterol-3-O-beta-d-glucoside beta-sitosterol-3-o-beta-d-glucoside CID_12309057 CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CCCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 NPJICTMALKLTFW-YRXDZNBRSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID000089 CID_5486615 Cannabiscitrin cannabiscitrin|cannabiscitrin|myricetin glucoside cannabiscitrin CID_5486615 CHEBI:75816 ZINC000039204543 MolPort-047-581-922 OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O))))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1 ZJYAVUPWMNHHEU-GFOOFYSOSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000090 CID_5282597 Heptatriacontanoic acid heptatriacontanoic acid CID_5282597 CHEMBL3103071 CHEBI:165442 SCHEMBL1471133 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C37H74O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h2-36H2,1H3,(H,38,39) DEQQJCLFURALOA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000091 CID_12592 Tetracosane tetracosane|tetracosane|Tetracosane|Tetracosane|n-tetracosane|tetracosane,n-|tetracosane, n|tetracosane. n|n-tetracosane (c-24)|n-tetracosane*|tetracosane*|Tetracosane CID_12592 CHEMBL4172502 CHEBI:32936 ZINC000006920417 YQ5H1M1D7I SCHEMBL149543 MolPort-003-933-016 CCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 POOSGDOYLQNASK-UHFFFAOYSA-N IMPPAT3_PHYID000092 CID_16061280 1'-OH-gamma-carotene glucoside/(Carotenoids B-G) 1'-oh-gamma-carotene glucoside/ (carotenoids b-g)|carotenoids CID_16061280 OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C))))))/C)))))/C)))))/C)))))C)C)))CC[C@@H]6O))O))O InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42?,43?,44+/m1/s1 WWXDXMCAUBHMOT-LWTADSRSSA-N C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCCC1CCCCC1 C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCOC1CCCCO1 C(C=CC=CC=CC=CC=CC1=CCCCC1)=CC=CC=CC=CC=CCCCCOC1CCCCO1 CO;CO[C@@H](C)OC;CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C)C)C IMPPAT3_PHYID000093 CID_21668201 Cephalin alpha cephalin|alpha-cephalin CID_21668201 SCHEMBL4572659 NCCOP(=O)(OCC(OC(=O)C)COC(=O)C)O NCCOP=O)OCCOC=O)C)))COC=O)C)))))))O InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14) CFWRDBDJAOHXSH-UHFFFAOYSA-N CN;COP(=O)(O)OC;COC(C)=O IMPPAT3_PHYID000094 CID_5365703 Ambrettolide ambrettolide|(z)-oxacycloheptadec-8-en-2-one(ambrettolide) CID_5365703 CHEMBL3727440 ZINC000031771385 095I377U8F SCHEMBL1539181 O=C1CCCCC/C=C\CCCCCCCCO1 O=CCCCCC/C=C\CCCCCCCCO%17 InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- NVIPUOMWGQAOIT-RQOWECAXSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCCO1 O=C1CCCCCC=CCCCCCCCCO1 COC(=O)C;C/C=C\C IMPPAT3_PHYID000095 CID_445070 Farnesol (e,e)-farnesol|(e)(e)-farnesol|farnesol|trans-farnesol|(E,E)-farnesol|(E,E)-Farnesol|farnesol|farnesol|Farnesol|Farnesol, trans-|Farnesol,(EE)-|trans, trans-farnesol|(e, e) -farnesol|e,e-farnesol|(e)-farnesol|farnesol*|trans farnesol|trans-trans-farnesol|trans,trans-farnesol|(e, e )-farnesol|(e, e)-farnesol|(e, e)-farnesolh|farnesol |farnesol+|trans,trans-Farnesol CID_445070 CHEMBL25308 CHEBI:16619 ZINC000001532860 X23PI60R17 SCHEMBL58068 MolPort-001-769-747 OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C OC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ CRDAMVZIKSXKFV-YFVJMOTDSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000096 CID_128861 Cyanidin cyanidin|cyanidin|Cyanidin CID_128861 CHEMBL404515 CHEBI:27843 ZINC000003775158 7732ZHU564 SCHEMBL20799 MolPort-044-559-814 Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O OcccO)ccc6)[o+]ccc6)O))cccccc6)O))O InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c IMPPAT3_PHYID000097 CID_12309055 beta-Sitosterol-beta-D-glucoside sitosterol-beta-d-glucoside, beta-|ß-sitosterol-ß-d-glucoside|β-sitosterol β-d-glucoside|β-sitosterol-β-d-glucoside|β-sitosterol-β-d-glucosides|beta-sitosterol beta-d-glucoside|β-sitosterol and its β-d-glucoside|beta-sitosterol-beta-d-glucoside|sitosterol-beta-d-glucoside|sitosterol beta-d-glucoside CID_12309055 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@@H]6CC=C[C@@]6C)CC[C@@H]C6)O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34-,35-/m1/s1 NPJICTMALKLTFW-BITMJKDVSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@H](C)OC IMPPAT3_PHYID000098 CID_173183 Campesterol campesterol|camposterol CID_173183 CHEMBL520535 CHEBI:28623 ZINC000004095721 5L5O665639 SCHEMBL94161 MolPort-006-111-384 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 SGNBVLSWZMBQTH-PODYLUTMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000099 CID_21187406 (Z)-Oxacyclopentadec-6-en-2-one (z)-5-tetradecen-14-olide CID_21187406 ZINC000014510449 SCHEMBL6119350 O=C1CCC/C=C/CCCCCCCCO1 O=CCCC/C=C/CCCCCCCCO%15 InChI=1S/C14H24O2/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h4,6H,1-3,5,7-13H2/b6-4+ USYAGNRXEGBFEX-GQCTYLIASA-N CC1CCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCO1 O=C1CCCC=CCCCCCCCCO1 COC(=O)C;C/C=C/C IMPPAT3_PHYID000100 CID_5282940 Ambrettolic acid ambrettolic acid|ambrettolic-acid|ambrettolic acid CID_5282940 SCHEMBL580356 OCCCCCCCC/C=C/CCCCCC(=O)O OCCCCCCCC/C=C/CCCCCC=O)O InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19)/b4-2+ MKIFOPBVDBXRTO-DUXPYHPUSA-N CO;C/C=C/C;CC(=O)O IMPPAT3_PHYID000101 CID_5363381 5-Dodecen-1-ol, acetate, (E)- 5-dodecenyl-acetate CID_5363381 ZINC000059725075 M7W821NF8A SCHEMBL1301648 CCCCCC/C=C/CCCCOC(=O)C CCCCCC/C=C/CCCCOC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3/b9-8+ FOEWNRTZASNZJY-CMDGGOBGSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID000102 CID_5363387 5-Dodecen-1-ol, acetate, (Z)- (z)-5-dodecenyl-acetate|(z)-5-dodecenyl acetate CID_5363387 ZINC000059725096 3212656JW4 SCHEMBL593188 CCCCCC/C=C\CCCCOC(=O)C CCCCCC/C=C\CCCCOC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3/b9-8- FOEWNRTZASNZJY-HJWRWDBZSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000103 CID_5365996 trans, trans-Farnesol, trimethylsilyl ether 2-trans-6-trans-farnesol CID_5365996 ZINC000195803162 C/C(=C\CC/C(=C/CO[Si](C)(C)C)/C)/CCC=C(C)C C/C=C\CC/C=C/CO[Si]C)C)C)))))/C)))))/CCC=CC)C InChI=1S/C18H34OSi/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-19-20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+ WMPDMQCCFFSRIM-NXGXIAAHSA-N C/C=C(\C)C;C/C=C(/C)C;CO[Si](C)(C)C;CC=C(C)C IMPPAT3_PHYID000104 CID_5997 Cholesterol cholest-5-en-3beta-ol|cholesterol|cholestrol|cholesterin CID_5997 CHEMBL112570 CHEBI:16113 ZINC000003875383 97C5T2UQ7J SCHEMBL2156 MolPort-002-506-911 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 HVYWMOMLDIMFJA-DPAQBDIFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000105 CID_8167 Decyl acetate decyl-acetate|decyl acetate|decylacetate|n-decyl acetate|acetic acid decyl ester|Decyl acetate CID_8167 CHEMBL2228458 ZINC000001677799 VNW56K9DYT SCHEMBL155855 MolPort-003-909-532 CCCCCCCCCCOC(=O)C CCCCCCCCCCOC=O)C InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3 NUPSHWCALHZGOV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000106 CID_6562 Methacrolein 2-methyl-2-propenal CID_6562 CHEMBL4063095 CHEBI:88384 ZINC000001586526 9HRB24892H SCHEMBL32678 MolPort-001-793-011 CC(=C)C=O CC=C)C=O InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 STNJBCKSHOAVAJ-UHFFFAOYSA-N C=C(C)C=O IMPPAT3_PHYID000107 CID_36744 4-Methyl-2,3-dihydrofuran 2,3-dihydro-4-methylfuran|2,3dihydro-4-methylfuran CID_36744 CHEBI:51678 UPC854280M SCHEMBL216472 CC1=COCC1 CC=COCC5 InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3 FWGYRFWKBWPRJD-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1=COCC1 CC1=COCC1 IMPPAT3_PHYID000108 CID_6184 Hexanal 2-hexanal|alpha-hexanal|hexanal|n-hexaldehyde|n-hexanal|hexanal|hexanal*|Hexanal CID_6184 CHEMBL280331 CHEBI:88528 ZINC000001641021 9DC2K31JJQ SCHEMBL22263 MolPort-001-769-760 CCCCCC=O CCCCCC=O InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 JARKCYVAAOWBJS-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000109 CID_31272 Butyl acetate butyl acetate|butyl-acetate|butylacetate|Butyl acetate|n-butyl acetate|acetic acid butylester CID_31272 CHEMBL284391 CHEBI:31328 ZINC000001699905 464P5N1905 SCHEMBL14969 MolPort-001-783-793 CCCCOC(=O)C CCCCOC=O)C InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 DKPFZGUDAPQIHT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000110 CID_31276 Isoamyl acetate 3-methyl-butyl-acetate|isoamyl acetate|isopentyl acetate|3-methylbutyl acetate|iso-amyl acetate|Isoamyl acetate CID_31276 CHEMBL42013 CHEBI:31725 ZINC000000388082 Z135787824 SCHEMBL27086 MolPort-000-872-035 CC(CCOC(=O)C)C CCCCOC=O)C)))))C InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 MLFHJEHSLIIPHL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000111 CID_638011 Citral alpha citral|citral|citral a|e-citral|geranial|geraniol-aldehyde|trans-citral|citral|Citral|geranial|Geranial|Geranial|α-citral|citral|e-citral (geranial)|e-citral/geranial|gerania1|geranial(citral a)|geranial (e-citral)|geranial/neral ratio|geranioi|geraniol (6)|citral*|decanol; geranial|geranial (in mixture with mw_184) 1|geranial*|Citral|geranial (in mixture with mw:184) 1 CID_638011 CHEMBL1080997 CHEBI:16980 ZINC000001529208 758ZMW724E SCHEMBL23073 MolPort-001-783-112 O=C/C=C(/CCC=C(C)C)\C O=C/C=C/CCC=CC)C)))))\C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ WTEVQBCEXWBHNA-JXMROGBWSA-N C/C(C)=C/C=O;CC=C(C)C IMPPAT3_PHYID000112 CID_5281517 beta-Farnesene (3)-beta-farnesene|beta farnesene|beta-farnesene|beta-Farnesene|(e)-beta-farnesene|e-beta-farnesene|(E)-beta-farnesene|(E)-beta-Farnesene|trans-beta-farnesene|(Ε)-beta-farnesene|Farnesene trans-β-|Farnesene, beta-|Farnesene, β-|Farnesene, β-trans-|Farnesene,beta-|Farnesene,trans beta-|Farnesene,trans-beta-|trans-β-farnesene|β-farnesene|β-farnesenes|farnesene, beta|farnesene, beta, trans|trans beta farnesene|trans- β -farnesene|trans-β -farnesene|trans‐β‐farnesene|(e)- β-farnesene|(e)- -farnesene|(e)-(b)-farnesene|(e)-β- farnesene|beta-farnesene|beta-farnesene*|trance-β-farnesene|β- farnesene|β-farnesene*|(e)-β-farnesene|beta Farnesene|beta-Farnesene|e-beta-farnesene|beta Farnesene|e,β-farnesene|e,β-farnesene|e-β-farnesene CID_5281517 CHEBI:10418 ZINC000001531533 E5STW643HU SCHEMBL83306 MolPort-006-122-759 C=CC(=C)CC/C=C(/CCC=C(C)C)\C C=CC=C)CC/C=C/CCC=CC)C)))))\C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ JSNRRGGBADWTMC-NTCAYCPXSA-N C=CC(=C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000113 CID_5281516 alpha-Farnesene (e,e)-alpha-farnesene|3e,6e-alpha-farnesene|alpha farnesene|alpha-farnesene|farnesene|alpha-farnesene|alpha-Farnesene|(E)-alpha-farnesene|(E,E)-alpha-farnesene|(E,E)-alpha-Farnesene|farnesene|farnesene|Farnesene|Farnesene, alpha-|Farnesene,alpha-|Farnesene,alpha.|Farnesene,α-|Farnesene.α.-|α-farnesene|farnesene, alpha|similar to α-farnesene|*α-farnesene|(e,e)-á-farnesene|(e,e)-α- farnesene|(e,e)-α-famesene5|(e,e)-α-farnesne|(e),(e)-α-farnesene|a-farnesene|â-farnesene|alpha-farnesene|alpha-farnesene *|alpha-farnesene*|e,e-alpha-farnesene|e,e, α-farnesene|α- farnesene|α- farnesene“|α- farnesene*|α--farnesene|α-farnesene (e,e)|α-farnesene *|α-farneseneb|(e,e)-α-farnesene|Alpha-Farnesene CID_5281516 CHEMBL3182226 CHEBI:10280 ZINC000001531529 7E1785CZ0H SCHEMBL83662 C=C/C(=C/C/C=C(/CCC=C(C)C)\C)/C C=C/C=C/C/C=C/CCC=CC)C)))))\C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ CXENHBSYCFFKJS-VDQVFBMKSA-N C=C/C(C)=C/C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000114 CID_5284507 Nerolidol nerolidol|trans-nerolidol|1.6.10-dodecatrien-3-ol nerolidol|trans nerolidol|1, 6, 10-dodecatrien 3-ol, 3,7,11 trimethyl|nerolidol'|nerolidol”|nerolidol*|(e)-nerolidol|e-nerolidol|trans-Nerolidol|Nerolidol CID_5284507 CHEMBL25424 CHEBI:141283 FG5V0N8P2H SCHEMBL114136 MolPort-002-501-626 C=CC(CC/C=C(/CCC=C(C)C)\C)(O)C C=CCCC/C=C/CCC=CC)C)))))\C)))))O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ FQTLCLSUCSAZDY-SDNWHVSQSA-N C=CC;C/C=C(/C)C;CC=C(C)C;CO IMPPAT3_PHYID000115 CID_92231 Spathulenol (+)-spathulenol|spathulenol|spathulenol|Spathulenol|Spathulenol|spathulenol,(+)-|spathulenolb|(+) spathulenol|spa thulenol|spathulenolti|spathuneol|sphatulenol|spanthulenol|Spathulenol CID_92231 CHEMBL518542 CHEBI:132824 ZINC000005765855 7XV9L96SJJ SCHEMBL309962 MolPort-039-338-372 C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C C=CCC[C@@H][C@H][C@H][C@H]7CC[C@]5C)O))))))C3C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1 FRMCCTDTYSRUBE-BGPZULBFSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C;CO IMPPAT3_PHYID000116 CID_8205 Dodecyl acetate dodecyl acetate|lauryl acetate CID_8205 CHEMBL2228460 CHEBI:165649 ZINC000001694423 76J36KE44B SCHEMBL159219 MolPort-003-941-017 CCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCOC=O)C InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 VZWGRQBCURJOMT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000117 CID_15560330 Selin-11-en-4alpha-ol selin-11-en-4-alpha-ol|kongol|selin-11-en-4-á-ol|selin-11-en-4-˛-ol|selin-11-en-4x-ol|selin- 11 en-4α-01|selin-11-en-4- α -ol|selin-11-en-4-α -ol|selin-11-en-4-α-ol|a-seiin-11-en-4o-oi|selin-11-en-4α-ol|Selin-11-en-4alpha-ol|Neointermedeol|Intermedeol CID_15560330,CID_11877394,CID_15560333 CHEMBL505457 ZINC000012153414 SCHEMBL6513304 CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C CC=C)[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m1/s1 DPQYOKVMVCQHMY-KBUPBQIOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID000118 CID_5280341 Dihydrofarnesol (e)-2,3dihydrofarnesoi CID_5280341 2U2PG80P22 SCHEMBL509821 OCCC(CC/C=C(/CCC=C(C)C)\C)C OCCCCC/C=C/CCC=CC)C)))))\C)))))C InChI=1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+ OOOOFOPLSIWRAR-NTEUORMPSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000119 CID_22292263 Tetradecadienyl acetate tetradecadienylacetate CID_22292263 SCHEMBL591301 CCCCCCCCCC/C=C/C=C/OC(=O)C CCCCCCCCCC/C=C/C=C/OC=O)C InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h12-15H,3-11H2,1-2H3/b13-12+,15-14+ RJTJMEBWCASFKZ-SQIWNDBBSA-N C/C=C/C=C/OC(C)=O IMPPAT3_PHYID000120 CID_5363545 5-Tetradecen-1-ol, acetate, (Z)- (z)-5-tetradecenyl acetate CID_5363545 ZINC000059725223 SCHEMBL591804 CCCCCCCC/C=C\CCCCOC(=O)C CCCCCCCC/C=C\CCCCOC=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3/b11-10- IAGBQBDKOCVGCC-KHPPLWFESA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000121 CID_91694871 (E)-3,7,11-trimethyldodeca-6,10-dien-1-yl acetate (e)-2,3dihydrofarnesyi acetate CID_91694871 CC(CCOC(=O)C)CC/C=C(/CCC=C(C)C)\C CCCCOC=O)C)))))CC/C=C/CCC=CC)C)))))\C InChI=1S/C17H30O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+ IAKSWXAQVICMSZ-XNTDXEJSSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000122 CID_1551480 (2Z,6E)-Farnesyl acetate Farnesyl acetate,(EZ)-|(2z,6e)-farnesyl acetate|(z,e)-farnesyl acetate|(2,e)-farnesyl acetate|(z,e)-2,6-farnesyl acetate|(z,e)-farnesylacetate|(z,e)-farnesyle acetate|(ze,6e)-famesyl acetate CID_1551480 ZINC000005829138 24D243N5BV SCHEMBL806690 C/C(=C\CC/C(=C\COC(=O)C)/C)/CCC=C(C)C C/C=C\CC/C=C\COC=O)C)))))/C)))))/CCC=CC)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12- ZGIGZINMAOQWLX-HDVIWIBHSA-N C/C=C(\C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000123 CID_638500 Farnesyl acetate (2E,6E)-Farnesyl acetate|(E,E)-farnesyl acetate|Farnesyl acetate,trans-trans-|trans-trans-farnesyl acetate|(e,e)-2,6-farnesyl acetate|a farnesyl acetate CID_638500 CHEMBL3184169 ZINC000001719908 D5ZJ1FOC2I SCHEMBL133908 MolPort-002-135-206 C/C(=C\CC/C(=C/COC(=O)C)/C)/CCC=C(C)C C/C=C\CC/C=C/COC=O)C)))))/C)))))/CCC=CC)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ ZGIGZINMAOQWLX-NCZFFCEISA-N C/C=C(\C)C;C/C=C(/C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000124 CID_6431104 (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl propionate (e,e)-farnesyl propionate+ CID_6431104 ZINC000033952711 SCHEMBL3089610 CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CCC=O)OC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C18H30O2/c1-6-18(19)20-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ XFACLYNWBJYMCK-IUBLYSDUSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000125 CID_957 1-Octanol 1-octanol|1-octanol|n-octanol|octanol|Octanol|octan-1-ol|octan- 1-01|octan-l-ol|1-octanol*|1-Octanol CID_957 CHEMBL26215 CHEBI:16188 ZINC000001532735 NV1779205D SCHEMBL8822 MolPort-001-787-163 CCCCCCCCO CCCCCCCCO InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 KBPLFHHGFOOTCA-UHFFFAOYSA-N CO IMPPAT3_PHYID000126 CID_88454 Hexyl propionate propanoic acid hexyl ester|hexyl propionate CID_88454 CHEMBL3186132 CHEBI:87549 ZINC000002575201 8R2W3UA8JV SCHEMBL127979 MolPort-003-960-017 CCCCCCOC(=O)CC CCCCCCOC=O)CC InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3 GOKKOFHHJFGZHW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000127 CID_12741 2-Decanone 2-decanone|2-decanone|decan-2-one|decan-zone|methyl octyl ketone|2decanone|2-Decanone CID_12741 CHEMBL47127 CHEBI:77929 ZINC000002031407 GX543OLT0R SCHEMBL103053 MolPort-001-787-992 CCCCCCCCC(=O)C CCCCCCCCC=O)C InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3 ZAJNGDIORYACQU-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000128 CID_8183 1-Dodecene 1-dodecene|dodecene|dodec-1-ene CID_8183 CHEMBL1872885 CHEBI:89713 ZINC000001718715 WYE669F3GR SCHEMBL22919 MolPort-001-756-625 CCCCCCCCCCC=C CCCCCCCCCCC=C InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3 CRSBERNSMYQZNG-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000129 CID_8174 1-Decanol 1-decanol|decanol|decanol|n-Decanol|Decanol|Decanol, 1|1-Decanol CID_8174 CHEMBL25363 CHEBI:28903 ZINC000001529247 89V4LX791F SCHEMBL21645 MolPort-001-792-070 CCCCCCCCCCO CCCCCCCCCCO InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 MWKFXSUHUHTGQN-UHFFFAOYSA-N CO IMPPAT3_PHYID000130 CID_8158 Nonanoic acid nonanoic acid|nonylic acid|pelargonic acid�|n-nonanoic acid|nonanoic acid|pelargonic acid|pelargonic acid (c9)|pelargonic acid (nonanoic acid)|Nonanoic acid CID_8158 CHEMBL108436 CHEBI:29019 ZINC000001529234 97SEH7577T SCHEMBL21966 MolPort-000-881-522 CCCCCCCCC(=O)O CCCCCCCCC=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000131 CID_61030 Octyl butyrate octyl butyrate|Octyl butyrate CID_61030 CHEBI:89726 ZINC000001697409 5YEU4O369L SCHEMBL332746 MolPort-003-960-034 CCCCCCCCOC(=O)CCC CCCCCCCCOC=O)CCC InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 PWLNAUNEAKQYLH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000132 CID_14260 1-Tetradecene 1-tetradecene|tetradec-1-ene|tetradecene CID_14260 CHEMBL1892257 CHEBI:77505 ZINC000001693893 FW23481S7S SCHEMBL22963 MolPort-001-792-158 CCCCCCCCCCCCC=C CCCCCCCCCCCCC=C InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3 HFDVRLIODXPAHB-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000133 CID_1549778 Geranylacetone alpha-beta-dihydropseudoionone|beta-dihydropseudoionone|geranylacetone|geranyl acetone|geranylacetone|Geranylacetone|geran ylacetone|geranyl acetone|trans-geranyl acetone|(e)-6,10-dimethyl-5,9-undecadien-2-one|trans-geranylacetone|Geranylacetone CID_1549778 CHEBI:67206 ZINC000001599359 9B7RY79U9Z SCHEMBL112855 MolPort-001-769-753 C/C(=C\CCC(=O)C)/CCC=C(C)C C/C=C\CCC=O)C)))))/CCC=CC)C InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ HNZUNIKWNYHEJJ-FMIVXFBMSA-N C/C=C(\C)C;CC(C)=O;CC=C(C)C IMPPAT3_PHYID000134 CID_8193 1-Dodecanol 1-dodecanol|dodecan-1-ol|dodecanol, 1-|dodecanol|Dodecanol|n-Dodecanol|1- dodecanol|dodecanol (lauryl alcohol) CID_8193 CHEMBL24722 CHEBI:28878 ZINC000001529403 178A96NLP2 SCHEMBL6844 MolPort-001-779-974 CCCCCCCCCCCCO CCCCCCCCCCCCO InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 LQZZUXJYWNFBMV-UHFFFAOYSA-N CO IMPPAT3_PHYID000135 CID_5363334 1-Dodecen-1-OL, acetate dodecenyl acetate CID_5363334 SCHEMBL1630152 CCCCCCCCCC/C=C/OC(=O)C CCCCCCCCCC/C=C/OC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h12-13H,3-11H2,1-2H3/b13-12+ MAAMIILYYYQTQW-OUKQBFOZSA-N C/C=C/OC(C)=O IMPPAT3_PHYID000136 CID_1549108 (2Z,6E)-Farnesol (z,e)-farnesol|(2Z,6E)-Farnesol|(Z,E)-farnesol|Farnesol,(ZE)-|2(z),6(e)-farnesol|cis,trans-farnesol|(z,e)- farnesol|z,e-farnesol|(2z,6e) farnesol|cis trans-farnesol|cis-trans farnesol|(z)-(e)-farnesol|(2,e)-farnesol|(2z, 6e)-farnesol|(2z,ge)-farnesol|(2z)-(6e)-farnesol|2z,6e-farnesol|(2Z,6E)-Farnesol CID_1549108 CHEBI:16774 ZINC000013507234 SQ4TI19PXT SCHEMBL806894 OC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C OC/C=C\CC/C=C/CCC=CC)C)))))\C)))))/C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- CRDAMVZIKSXKFV-PVMFERMNSA-N CO;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000137 CID_22292273 Tetradecenyl acetate tetradecenyl acetate CID_22292273 SCHEMBL593167 CCCCCCCCCCCC/C=C/OC(=O)C CCCCCCCCCCCC/C=C/OC=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h14-15H,3-13H2,1-2H3/b15-14+ UECPLNNAVLEZGO-CCEZHUSRSA-N C/C=C/OC(C)=O IMPPAT3_PHYID000138 CID_56935989 (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pentanoate farnesyl valerate CID_56935989 ZINC000169622370 CCCCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C CCCCC=O)OC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C20H34O2/c1-6-7-14-20(21)22-16-15-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,15H,6-9,11,13-14,16H2,1-5H3/b18-12+,19-15+ WLNFGKOLWOXXAF-XYAZGONESA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000139 CID_5742590 Daucosterol beta-sitosterol glucoside|daucosterol|sitosterol glucoside,beta|sitosterol glucoside, beta|sitosterol glucoside, beta-|sitosterol glucoside,beta-|β-sitosterol and its glucoside|β-sitosterol glucoside|β-sitosterol glucosides|Sitogluside CID_5742590 CHEMBL506678 CHEBI:67554 ZINC000049888788 U45VN859W3 SCHEMBL137210 MolPort-020-005-907 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 NPJICTMALKLTFW-OFUAXYCQSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID000140 CID_5280794 Stigmasterol beta-stigmasterol|stigmasterol,-beta|β-stigmasterol|stigmasterol|Stigmasterol CID_5280794 CHEMBL400247 CHEBI:28824 ZINC000004096712 99WUK5D0Y8 SCHEMBL23999 MolPort-004-956-055 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-PHZDYDNGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID000141 CID_444679 Ergosterol ergosterol CID_444679 CHEMBL1232562 CHEBI:16933 ZINC000004084618 Z30RAY509F SCHEMBL43194 MolPort-001-740-045 O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 DNVPQKQSNYMLRS-APGDWVJJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 CO;CC1=CC=C(C)CC1;C/C=C/C IMPPAT3_PHYID000142 CID_64689 beta-D-Glucose glucoside CID_64689 CHEMBL1614854 CHEBI:15903 ZINC000003833800 J4R00M814D SCHEMBL25601 MolPort-006-111-449 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 WQZGKKKJIJFFOK-VFUOTHLCSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](O)C IMPPAT3_PHYID000143 CID_12303220 Cyanidin 3-glucoside cyanidin 3-glucoside|cyanidin-3-glucoside CID_12303220 OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C(C1O)O)O.[Cl-] OCCOCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CCC6O))O))O.[Cl-] InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H YTMNONATNXDQJF-UHFFFAOYSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;[Cl-];cOC(C)OC;cO;c[o+]c IMPPAT3_PHYID000144 CID_102247125 Pindrolactone pindrolactone CID_102247125 ZINC000255287534 CC1=C/C(=C\[C@H]([C@H]2CC[C@@]3([C@]2(C)CC=C2C3=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C)C)/OC1=O CC=C/C=C\[C@H][C@H]CC[C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C)))/OC5=O InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,16-18,21,24-25,31H,9-10,12-15H2,1-7H3/b20-16+/t18-,21-,24+,25-,28-,29-,30+/m1/s1 ZPIUPTHPMLQGMP-YPBWBHRZSA-N CC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)C1 OC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)O1 O=C1C=CC(=CCC2CCC3C4=CCC5CCCCC5C4=CCC23)O1 CC1=C/C(=C\C)OC1=O;CC=C(C)C(=CC)C;CO IMPPAT3_PHYID000145 CID_5281294 Okanin okanin CID_5281294 CHEMBL222557 CHEBI:7734 ZINC000004097756 8R55YLB39F SCHEMBL34958 MolPort-020-172-685 Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O Occcccc6O)))/C=C/C=O)cccccc6O))O))O InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ GSBNFGRTUCCBTK-DAFODLJHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID000146 CID_73145 beta-Amyrin beta-amyrin|ß-amyrin|β -amyrin|β-amyrin|amyrin|beta-amyrenol|amyrin, beta-|beta amyrin|amyrin, beta CID_73145 CHEMBL455098 CHEBI:10352 ZINC000003978270 KM8353IPSO SCHEMBL377754 MolPort-003-925-568 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 JFSHUTJDVKUMTJ-QHPUVITPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000147 CID_91472 Friedelin 3-friedelanone|friedelin|friedlin|Friedelan-3-one|Friedelin|friedelan-3-one|friedelein|friedelin-3-one|friedlein|friedelan-3-one(friedelin) CID_91472 CHEMBL485998 CHEBI:5171 ZINC000004097720 AK21264UAD SCHEMBL193053 MolPort-003-873-398 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 OFMXGFHWLZPCFL-SVRPQWSVSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C IMPPAT3_PHYID000148 CID_92097 Taraxerol taraxerol|Taraxerol|taraxerol (d-friedoolean-14-en-3beta-ol)|skimmiol CID_92097 CHEMBL511822 CHEBI:9402 ZINC000004082498 A32778O852 SCHEMBL569463 MolPort-028-754-127 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 GGGUGZHBAOMSFJ-GADYQYKKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID000149 CID_64945 Ursolic acid 3beta-hydroxy-12-ursen-28-oic acid|ursolic acid|ursolic-acid|Ursolic acid|ursolic|ursolic acids CID_64945 CHEMBL169 CHEBI:9908 ZINC000003978827 P3M2575F3F SCHEMBL70205 MolPort-003-939-637 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-GPOJBZKASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID000150 CID_26049 3-Carene 3-carene|carene|delta carene|delta-3-carene|delta-carene|delta3-carene|3-carene|car-3-ene|car-3-ene|Car-3-ene|δ3-carene|(+)-car-3-ene|car-3-ene|l-δ3-carene|carene|*3-carene|delta-3-carene|𝛿- -3-carene|𝛿- 3-carene|δ-3-caren|𝛿-3-carene|𝛿-3-carene*|𝛿-3-carene+|δ−3-carene|δ-3-carene|δ³-carene|3-Carene CID_26049 CHEMBL506854 CHEBI:35661 SCHEMBL112444 MolPort-006-120-436 CC1=CCC2C(C1)C2(C)C CC=CCCCC6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 BQOFWKZOCNGFEC-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CCC2CC2C1 CC=C(C)C IMPPAT3_PHYID000151 CID_5281222 Butein butein|butein CID_5281222 CHEMBL128000 CHEBI:3237 ZINC000012428433 4WVS5M0LGF SCHEMBL139243 MolPort-006-111-425 Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O Occcccc6)O))C=O)/C=C/cccccc6)O))O InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ AYMYWHCQALZEGT-ORCRQEGFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID000152 CID_101781 Flavanomarein flavanomarein CID_101781 CHEMBL1405715 ZINC000013827634 SCHEMBL2490125 MolPort-006-111-920 OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))O[C@@H]CC6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 DGGOLFCPSUVVHX-RTHJTPBESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID000153 CID_6654 alpha-Pinene alpha-pinene|pinene, alpha-|pinene,alpha-|α -pinene|α-pinene|α- pinene|α-pinenes|α-pinine|2-pinene|(r)-(+)-α-pinene|á-pinene|alpha -pinene*|alpha-pinene|alpha-pinene*|apinene|α – pinene|αpinene|alpha-PINENE|(+-)-alpha-Pinene CID_6654 CHEMBL442565 CHEBI:36740 SCHEMBL13301 MolPort-003-926-536 CC1=CCC2CC1C2(C)C CC=CCCCC6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID000154 CID_439250 (-)-Limonene l-limonene|(−)-limonene|l- limonene|Limonene, (-)- CID_439250 CHEMBL236688 CHEBI:15383 ZINC000000968226 47MAJ1Y2NE SCHEMBL233098 MolPort-003-927-778 CC1=CC[C@H](CC1)C(=C)C CC=CC[C@H]CC6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 XMGQYMWWDOXHJM-SNVBAGLBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000155 CID_93009 (-)-Bornyl acetate l-bornyl acetate|(-)-bornyl acetate|(−)-bornyl acetate|(-) bornyl acetate|(-)bornyl acetate CID_93009 CHEMBL3186761 ZINC000000388663 24QAP1VCUX SCHEMBL132358 MolPort-006-110-216 CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C CC=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 KGEKLUUHTZCSIP-HOSYDEDBSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID000156 CID_5280443 Apigenin 4',5,7-tri-o-methyl-apigenin|apigenin|flavone-apigenin|apigenin|chamomile CID_5280443 CHEMBL28 CHEBI:18388 ZINC000003871576 7V515PI7F6 SCHEMBL19428 MolPort-001-740-354 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O Occcccc6))ccc=O)cco6)cccc6O)))O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID000157 CID_5280459 Quercitrin quercitrin|quercitrin (quercetin-3-o-rhamnoside)|quercetin 3-rhamnoside|quercetrin|quercitroside|quercetin-3-rhamnoside|quercetin-3-o-rhamnoside CID_5280459 CHEMBL82242 CHEBI:17558 ZINC000004175638 2Y8906LC5P SCHEMBL147092 MolPort-000-882-121 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-HQBVPOQASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID000158 CID_10621 Hesperidin hesperetin-7-rutinoside|7-rutinoside of hesperetin|hesperidin|hesperidine|hesperidoside|cirantin|hesperidin (hesperetin-7-o-rutinoside) CID_10621 CHEMBL449317 CHEBI:28775 ZINC000008143568 E750O06Y6O SCHEMBL94586 MolPort-001-794-015 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O)))[C@@H]CC=O)ccO6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 cOC;CO;cO;cC(=O)C;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID000159 CID_14896 beta-Pinene beta-pinene|pinene, beta-|β-pinene|nopinene|pinene, beta|$-pinene|beta-pinene|β- -pinene|β-pinene(3)*|beta pinene|pinene,beta-|Beta-Pinene CID_14896 CHEMBL501351 CHEBI:50025 SCHEMBL13300 MolPort-004-956-468 C=C1CCC2CC1C2(C)C C=CCCCCC6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 WTARULDDTDQWMU-UHFFFAOYSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C IMPPAT3_PHYID000160 CID_101423545 Abiesin abiesin|abiesin|abiesin CID_101423545 ZINC000085557948 COc1ccc(cc1)c1oc2cc(O)c(cc2c(=O)c1O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6))cocccO)ccc6c=O)c%10O)))))cccccc6OC)))))ccc=O)cco6)cccc6O)))OC InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)33-32(38)31(37)22-13-20(23(34)14-28(22)43-33)21-10-17(6-9-26(21)41-3)27-15-25(36)30-24(35)11-19(40-2)12-29(30)42-27/h4-15,34-35,38H,1-3H3 VRBHCPVTDBCDME-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCC4CC(C5CCCCC5)CC(C)C4C3)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCC4OC(C5CCCCC5)CC(O)C4C3)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12 c=O;cOC;coc;cO IMPPAT3_PHYID000161 CID_442538 Rhododendrin rhododendrin|betuloside|betuloside|betuloside CID_442538 CHEMBL1086682 CHEBI:8832 5I7QR8C454 OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CCcccccc6))O)))))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1 KLLYDTMVSVIJEH-YYMOATHLSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCOC2CCCCO2)CC1 c1ccc(CCCOC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO IMPPAT3_PHYID000162 CID_6448 Bornyl acetate bornyl acetate|bornyl acetate|bomyl acetate|bomylacetate|bornyl acatate|bornyl acetate (12)*|bornyl acetate (8)|bornyl acetate*|bornyle acetate|isobornyl or bornyl acetate|Bornyl acetate CID_6448 CHEMBL1439452 SCHEMBL117760 MolPort-000-743-453 CC(=O)OC1CC2C(C1(C)CC2)(C)C CC=O)OCCCCC5C)CC5)))C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3 KGEKLUUHTZCSIP-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID000163 CID_6616 Camphene camphene|*camphene|camphene|cainphene|camphene|comphene|(+)-camphene|Camphene CID_6616 CHEMBL2268550 CHEBI:3830 G3VG94Z26E SCHEMBL8921 MolPort-001-785-795 C=C1C2CCC(C1(C)C)C2 C=CCCCCC6C)C))C5 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CRPUJAZIXJMDBK-UHFFFAOYSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C IMPPAT3_PHYID000164 CID_7439 Carvone carvone|1-carvone|catvone CID_7439 CHEMBL15676 CHEBI:38265 75GK9XIA8I SCHEMBL39408 MolPort-002-506-968 CC(=C)C1CC=C(C(=O)C1)C CC=C)CCC=CC=O)C6))C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 ULDHMXUKGWMISQ-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C=C(C)C;CC=C(C)C(=O)C IMPPAT3_PHYID000165 CID_94225 Taraxerol acetate taraxerol acetate|taraxeryl acetate|Taraxerol acetate|Taraxeryl acetate|taraxerol and their acetates|taraxerylacetate CID_94225 ZINC000031334747 MolPort-020-005-732 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1 YWJGYBXHXATAQY-BOTWUFHUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID000166 CID_259846 Lupeol lupeol|clerodol CID_259846 CHEMBL289191 CHEBI:6570 ZINC000004081455 O268W13H3O SCHEMBL148518 MolPort-006-111-741 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 MQYXUWHLBZFQQO-QGTGJCAVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID000167 CID_305 Choline choline CID_305 CHEMBL920 CHEBI:15354 ZINC000003079337 N91BDP6H0X SCHEMBL3142 MolPort-001-792-031 OCC[N+](C)(C)C OCC[N+]C)C)C InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N CO;C[N+](C)(C)C IMPPAT3_PHYID000168 CID_68406 1-Octacosanol 1-octacosanol|n-octacosanol|octacosan-1-ol|octacosanol|octacosyl alcohol|Octacosan-1-ol|Octacosyl alcohol|1-Octacosanol CID_68406 CHEMBL1951714 CHEBI:28243 ZINC000008221075 81I2215OVK SCHEMBL16043 MolPort-003-959-077 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 CNNRPFQICPFDPO-UHFFFAOYSA-N CO IMPPAT3_PHYID000169 CID_247 Betaine betain|betaine|glycine betaine|lycine|trimethylglycine|glycine-betaine CID_247 CHEMBL1182 CHEBI:17750 3SCV180C9W SCHEMBL7739 MolPort-003-926-438 [O-]C(=O)C[N+](C)(C)C [O-]C=O)C[N+]C)C)C InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N CC(=O)[O-];C[N+](C)(C)C IMPPAT3_PHYID000170 CID_54082727 1,28-Octacosanediol octacosane-1,28-diol CID_54082727 ZINC000014616203 SCHEMBL8625706 OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2 MOGIDESHHYPDTP-UHFFFAOYSA-N CO IMPPAT3_PHYID000171 CID_689043 Caffeic acid 3-34-dihydroxyphenyl-2-propenoic acid|3,4-dihydroxycinnamic acid|3,4-dihydroxycinnamic-acid|34-dihydroxycinnamic acid|caffeic acid|caffeic-acid|3,4-dihydroxycinnamic acid|caffeic acid|caffeic acids|caffeic CID_689043 CHEMBL145 CHEBI:16433 ZINC000000058172 U2S3A33KVM SCHEMBL23358 MolPort-000-742-954 OC(=O)/C=C/c1ccc(c(c1)O)O OC=O)/C=C/cccccc6)O))O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO IMPPAT3_PHYID000172 CID_73659 Maslinic acid crataegolic acid|crataegolic-acid|crategolic acid|crotegolic acid|crotegolic (maslinic) acid|maslinic acid|maslinic-acid|Maslinic acid|maslinic CID_73659 CHEMBL201515 CHEBI:66682 ZINC000004273446 E233J88OHQ SCHEMBL570425 MolPort-021-783-255 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 MDZKJHQSJHYOHJ-LLICELPBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID000173 CID_72 3,4-Dihydroxybenzoic acid 3,4-dihydroxybenzoic-acid|3,4-dihydroxybenzoic acid|protocatechuate|protocatechuic acid|protocatechuic-acid|protocatehuic acid|Protocatechuic acid|protacatechuic|protocatechuic|proto-catechuic acid CID_72 CHEMBL37537 CHEBI:36062 ZINC000000013246 36R5QJ8L4B SCHEMBL39435 MolPort-000-881-444 OC(=O)c1ccc(c(c1)O)O OC=O)cccccc6)O))O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID000174 CID_8468 Vanillic acid 4-hydroxy-3-methoxy-benzoic-acid|4-hydroxy-3-methoxybenzoic acid|vanillic acid|vanillic-acid|Vanillic acid|vanillic CID_8468 CHEMBL120568 CHEBI:30816 ZINC000000338275 GM8Q3JM2Y8 SCHEMBL26179 MolPort-000-871-610 COc1cc(ccc1O)C(=O)O COcccccc6O))))C=O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)O IMPPAT3_PHYID000175 CID_160511 Abrine (+)-abrine|abrine CID_160511 CHEMBL552941 CHEBI:57283 ZINC000000056981 P57TWL22IX SCHEMBL18778 MolPort-003-932-771 CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2 CN[C@H]C=O)O))Ccc[nH]cc5cccc6 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 CZCIKBSVHDNIDH-NSHDSACASA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC;CC(=O)O;c[nH]c IMPPAT3_PHYID000176 CID_14982 Glycyrrhizic acid glycyrrhizin|glycyrrhizinic acid CID_14982 CHEMBL441687 CHEBI:15939 ZINC000096015174 6FO62043WK SCHEMBL17684 MolPort-006-113-280 O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-QWBHMCJMSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC(=O)O;CO[C@H](C)OC;CC(=O)C=C(C)C IMPPAT3_PHYID000177 CID_21594203 Triptotriterpenic acid A abrusgenic acid|abrusgenic-acid CID_21594203 CHEMBL458310 CHEBI:132370 ZINC000031415489 O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O O[C@H]C[C@]C)C[C@@H][C@@]6C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))C=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 JTBGJQZJEYVBJZ-YLXTXNMFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID000178 CID_44575701 Abruslactone A abruslactone|abruslactone a|abrus lactone A|abrus lactone a CID_44575701 CHEMBL484855 ZINC000040879544 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@@H]6OC5=O))))))))C)))))))))C)))))C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1 HHQJBWYXBWOFJY-SXKKXCELSA-N CC1CC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 OC1OC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 O=C1OC2CC1CC1C3=CCC4C5CCCCC5CCC4C3CCC21 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID000179 CHEMSPIDER_4477788 Methyl abrusgenate Methyl abrusgenate COC(=O)[C@]1(C)CC(O)[C@]2([C@@H](C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C COC=O)[C@]C)CCO)[C@][C@@H]C6)C=CCC[C@@]C6CC%10))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C31H50O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21?,22?,23-,24?,27-,28+,29-,30?,31+/m0/s1 DNAMZLPKKDEZFD-RNNLFRIHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CO;CC=C(C)C IMPPAT3_PHYID000180 CID_370 Gallic acid gallic acid|gallate CID_370 CHEMBL288114 CHEBI:30778 ZINC000000001504 632XD903SP SCHEMBL15012 MolPort-000-881-260 OC(=O)c1cc(O)c(c(c1)O)O OC=O)cccO)ccc6)O))O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID000181 CID_442106 Hypaphorine hypaphorine|lenticin CID_442106 CHEMBL2235164 CHEBI:5832 GJ3358U63L SCHEMBL1460893 [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2 [O-]C=O)[C@@H][N+]C)C)C))Ccc[nH]cc5cccc6 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 AOHCBEAZXHZMOR-ZDUSSCGKSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)[O-];C[N+](C)(C)C;c[nH]c IMPPAT3_PHYID000182 CID_164619 D-Pinitol pinitol|pinitol,d(+)-|(+)-pinitol|(+)pinitol|d-pinitol|Ononitol, (+)- CID_164619 CHEMBL4303180 ZINC000002561263 SCHEMBL15269258 COC1[C@H](O)[C@@H](O)C([C@@H]([C@@H]1O)O)O COC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 DSCFFEYYQKSRSV-FEPQRWDDSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID000183 CID_92803 5beta-Cholanic acid 5 beta cholanic acid|5-beta-cholanic-acid|5beta-cholanic acid|5β-cholanic acid|5β-cholanic acid CID_92803 CHEMBL429432 CHEBI:36238 ZINC000004683716 970EKW2JTO SCHEMBL190520 OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C OC=O)CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CCCC6)))))))))))))))))C InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 RPKLZQLYODPWTM-LVVAJZGHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC(=O)O IMPPAT3_PHYID000184 CID_54704420 Precatorine precatorine|Precatorine CID_54704420 C[n+]1cccc(c1)C(=O)Oc1c([O-])cc(cc1O)C(=O)O C[n+]ccccc6)C=O)Occ[O-])cccc6O)))C=O)O InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19) KIDWQBQBVJXTPW-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCNC1 O=C(Oc1ccccc1)c1ccc[nH+]c1 c[n+](C)c;cOC(c)=O;c[O-];cO;cC(=O)O IMPPAT3_PHYID000185 CID_95715 Ethylenimine quinone quinone i CID_95715 CHEMBL72536 CHEBI:19363 ZINC000001661246 SCHEMBL1676679 O=C1C=C(N2CC2)C(=O)C=C1N1CC1 O=CC=CNCC3)))C=O)C=C6NCC3 InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2 RCWJMKCTHJPXJV-UHFFFAOYSA-N CC1CC(C2CC2)C(C)CC1C1CC1 OC1CC(N2CC2)C(O)CC1N1CC1 O=C1C=C(N2CC2)C(=O)C=C1N1CC1 O=C1C=C(N2CC2)C(=O)C=C1N1CC1 IMPPAT3_PHYID000186 CID_5570 Trigonelline trigonellin|trigonelline|Trigonellin|Trigonelline|trigonelline(methylbetaine of nicotinic acid CID_5570 CHEMBL350675 CHEBI:18123 3NQ9N60I00 SCHEMBL195666 MolPort-002-495-927 C[n+]1cccc(c1)C(=O)[O-] C[n+]ccccc6)C=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1cc[nH+]cc1 cC(=O)[O-];c[n+](C)c IMPPAT3_PHYID000187 CAS_73030-55-4 Abricin abricin OCC(CCCC(C1CCC2C1(C)CCC1C2C(=O)C=C2C1(C)CCCC2)C)C OCCCCCCCCCCC5C)CCCC6C=O)C=CC6C)CCCC6)))))))))))))))))C)))))C InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3 INGQVDPVKKTMHJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CCC3CCCC3C12 OC1CC2CCCCC2C2CCC3CCCC3C12 O=C1C=C2CCCCC2C2CCC3CCCC3C12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID000188 CID_5460291 L-(+)-Arabinose arabinose CID_5460291 CHEBI:6182 ZINC000002508230 B40ROO395Z SCHEMBL43055 MolPort-001-792-476 OC[C@@H]([C@@H]([C@H](C=O)O)O)O OC[C@@H][C@@H][C@H]C=O))O))O))O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 PYMYPHUHKUWMLA-VAYJURFESA-N CO;CC=O IMPPAT3_PHYID000189 CID_92110 Cycloartenol Handianol|handianol|25-en-cycloartenol|cycloartenol|Cycloartenol|cycloartenol|cycloartenol|cycloartinol|cycloartinol CID_92110 CHEMBL225815 CHEBI:17030 ZINC000004654608 YU32VE82N3 SCHEMBL560780 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 ONQRKEUAIJMULO-YBXTVTTCSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC=C(C)C;CO IMPPAT3_PHYID000190 CID_638072 Squalene 2610151923-hexamethyl-2610141822-tetracosahexaene|squalene|Squalene|trans-squalene|squalene⁄|Squalene CID_638072 CHEMBL458402 CHEBI:15440 ZINC000006845904 7QWM220FJH SCHEMBL15403 MolPort-001-785-792 C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C C/C=C\CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ YYGNTYWPHWGJRM-AAJYLUCBSA-N C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000191 CID_135191 D-Xylose xylose|xyloside CID_135191 CHEMBL502135 CHEBI:53455 SCHEMBL39891 MolPort-003-934-029 O[C@@H]1COC([C@@H]([C@H]1O)O)O O[C@@H]COC[C@@H][C@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 SRBFZHDQGSBBOR-IOVATXLUSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000192 CID_44258417 Abrusin abrusin CID_44258417 OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cOC))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C23H24O11/c1-31-22-15(21-19(30)18(29)16(27)13(8-24)34-21)20-14(17(28)23(22)32-2)11(26)7-12(33-20)9-3-5-10(25)6-4-9/h3-7,13,16,18-19,21,24-25,27-30H,8H2,1-2H3/t13?,16-,18-,19?,21-/m0/s1 ZVIIYPXWZIMUGT-QSFVIRHWSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;cO;COC;cOC;coc;c=O IMPPAT3_PHYID000193 CID_14187089 Taxifolin-3-glucoside taxifolin-3-glucoside CID_14187089 CHEMBL2332678 9Y2629204W OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1 FVQOMEDMFUMIMO-UTZHSPHRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 CO;CO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID000194 CID_21594179 Abrisapogenol J abrisapogenol j CID_21594179 ZINC000138702557 O=C1CC2=C3CC(C)(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O O=CCC=CCCC)C)C[C@H][C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))O InChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)23(33)17-25/h21-24,32-33H,9-17H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30+/m0/s1 JWLMOLHANODCQP-XJNUBZBUSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1CC2=C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)C;CO;CC(=C(C)C)C IMPPAT3_PHYID000195 CID_10467 Arachidic acid 2,4-arachidic acid|arachic acid|arachidic|arachidic acid|arachidic-acid|eicosanoic acid|arachic|arachidic|arachidic acid|Arachidic acid|eicosanoic|eicosanoic acid|Eicosanoic acid|arachic acid|eicosanic acid|arachic acid|eicosanic acid CID_10467 CHEMBL1173381 CHEBI:28822 ZINC000006920376 PQB8MJD4RB SCHEMBL6539 MolPort-002-534-221 CCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) VKOBVWXKNCXXDE-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000196 CID_8215 Docosanoic acid behenic acid|behenic-acid|docosanoic acid|behenic acid|n-docosanoic acid|behenicacid(c22_0)|docosanoic acid,|behenic CID_8215 CHEMBL1173474 CHEBI:28941 ZINC000006920378 H390488X0A SCHEMBL6579 MolPort-000-715-762 CCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) UKMSUNONTOPOIO-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000197 CID_11752118 Hederagenin methyl ester hederagenin methyl ester|Hederagenin methyl ester CID_11752118 ZINC000036411485 3M463IF95D SCHEMBL12958651 COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1 PLMKQQMDOMTZGG-HDUSDABTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000198 CID_9846221 Sophoradiol sophoradiol|Sophoradiol CID_9846221 CHEBI:62458 ZINC000005762505 T25H6K71ZE SCHEMBL829035 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 ZEGUWBQDYDXBNS-FVFJQADASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000199 CID_44257585 Abrectorin abrectorin|abrectorin CID_44257585 ZINC000014757259 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)OC)O COcccccc6O)))ccc=O)cco6)cccc6)OC)))O InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)19)15-7-11(18)10-6-17(22-2)13(20)8-16(10)23-15/h3-8,19-20H,1-2H3 VEBYYFUMPFKKJB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID000200 CID_25201902 delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine delphinidin 3,5-diglucoside|delphinidin-3,5-diglucoside|delphinidin-3-5,diglucoside|delphinidin-3-5,diglucoside|Delphinidin-3,5-diglucoside CID_25201902 OC[C@H]1O[C@@H](Oc2cc(=O)cc3-c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc=O)cc-c6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))co6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,31-39H,6-7H2/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 ZQMDJECDLYTUCE-LCENJUANSA-N CC1CC(CC2CCCCC2)C2CC(CC3CCCCC3)C(C3CCCCC3)CC2C1 OC1CC(OC2CCCCO2)C2CC(OC3CCCCO3)C(C3CCCCC3)OC2C1 O=c1cc2oc(-c3ccccc3)c(OC3CCCCO3)cc-2c(OC2CCCCO2)c1 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID000201 CID_101616457 (1S,3R,6S,7R,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid abrusoside-c|abrusoside c CID_101616457 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40+,41+,42-/m0/s1 NISBQKZXGCOUOU-IFLJGZIKSA-N CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2CC2CCCCC2)CC5CCC34)C1 OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1 O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1 CO;CO[C@@H](C)OC;CC(=O)O;CC1=CCCOC1=O IMPPAT3_PHYID000202 CID_172847 Abruquinone A abruquinone-a CID_172847 COC1=C(OC)C(=O)C(=CC1=O)[C@H]1COc2c(C1)cc(c(c2)OC)OC COC=COC))C=O)C=CC6=O)))[C@H]COccC6)cccc6)OC)))OC InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3/t11-/m1/s1 ILLAZKQERSVUDX-LLVKDONJSA-N CC1CCC(C)C(C2CCC3CCCCC3C2)C1 OC1CCC(O)C(C2COC3CCCCC3C2)C1 O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 COC1=C(OC)C(=O)C(C)=CC1=O;cOC IMPPAT3_PHYID000203 CID_3009614 Abruquinone B abruquinone-b CID_3009614 CHEMBL1172215 ZINC000045097098 COC1=C(OC)C(=O)C=C(C1=O)[C@H]1COc2c(C1)cc(c(c2OC)OC)OC COC=COC))C=O)C=CC6=O))[C@H]COccC6)cccc6OC)))OC)))OC InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m1/s1 TZOHVRDKXUMVIU-LLVKDONJSA-N CC1CCC(C)C(C2CCC3CCCCC3C2)C1 OC1CCC(O)C(C2COC3CCCCC3C2)C1 O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 COC1=C(OC)C(=O)C(C)=CC1=O;cOC IMPPAT3_PHYID000204 CID_44257520 6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone abruquinone-c CID_44257520 CHEBI:169313 COC1=C(OC)C(=O)C(=CC1=O)C1COc2c(C1)cc(c(c2OC)OC)O COC=COC))C=O)C=CC6=O)))CCOccC6)cccc6OC)))OC)))O InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3 JUJPNIDLVJQYEY-UHFFFAOYSA-N CC1CCC(C)C(C2CCC3CCCCC3C2)C1 OC1CCC(O)C(C2COC3CCCCC3C2)C1 O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 COC1=C(OC)C(=O)C(C)=CC1=O;cOC;cO IMPPAT3_PHYID000205 CID_44575935 (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid abrusoside-b CID_44575935 CHEMBL489990 ZINC000253671289 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)OC)))[C@H][C@@H][C@H]6O))O))O InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,36-,37-,39+,40-,41-,42+,43-/m0/s1 INCULGNJNLRUCH-IVXQMWAOSA-N CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2CC2CCCCC2)CC5CCC34)C1 OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1 O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1 CO;CO[C@@H](C)OC;CC(=O)O;CC1=CCCOC1=O;COC(C)=O IMPPAT3_PHYID000206 CID_6451058 Abrusogenin abrusogenin CID_6451058 CC1=CC[C@H](OC1=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C CC=CC[C@H]OC6=O)))[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@@]6C)C=O)O)))O)))))))))))))C)))))C InChI=1S/C30H44O5/c1-17-6-7-20(35-24(17)32)18(2)19-10-12-27(4)21-8-9-22-28(5,25(33)34)23(31)11-13-29(22)16-30(21,29)15-14-26(19,27)3/h6,18-23,31H,7-16H2,1-5H3,(H,33,34)/t18-,19+,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1 IPIKCTWGPWLVBN-PTOBDFHPSA-N CC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 OC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1 O=C1C=CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1 CO;CC1=CCCOC1=O;CC(=O)O IMPPAT3_PHYID000207 CID_6857683 Abrusoside A abrusoside a|abrusoside-a CID_6857683 CHEMBL471718 CHEBI:2364 ZINC000008234231 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1 CJHYXUPCGHKJOO-AYOTXDKCSA-N CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2)CC5CCC34)C1 OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 CO;CC1=CCCOC1=O;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID000208 CID_7463 p-Cymene 1-methoxy-4-isopropyl-benzene|cymene|cymene, p-|cymol|p-cymene|p-cymol|para-cymene|para-Cymene|p-cymene|p-Cymene|cymene|Cymene|Cymene, p-|Cymene,p-|Cymol,p-|p- cymene|p-cimene|p-cymcne|p-cymeme|*p-cymene|p -cymene|p-cymene†|p‐cymene|p-cyrnene|m,o or p-cymene|p-CYMENE CID_7463 CHEMBL442915 CHEBI:28768 ZINC000000968246 1G1C8T1N7Q SCHEMBL1143 MolPort-003-929-568 Cc1ccc(cc1)C(C)C Ccccccc6))CC)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID000209 CID_637511 Cinnamaldehyde cinnamal|cinnamaldehyde|Cinnamaldehyde|cinnamic aldehyde|cinnamic aldehyde|(e)-cinnamaldehyde|(E)-cinnamaldehyde|cinnamaldehyde[=(e)-cinnamaldehyde]|cinnarnic aldehyde|trans-cinnamaldchyde|trans-cinnamaldehyde|Cinnamaldehyde CID_637511 CHEMBL293492 CHEBI:16731 ZINC000001532777 SR60A3XG0F SCHEMBL3441 MolPort-000-871-213 O=C/C=C/c1ccccc1 O=C/C=C/cccccc6 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O IMPPAT3_PHYID000210 CID_79035 Tricyclene 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane|tricyclene|tricyclene|Tricyclene|Tricyclene|Tricyclene CID_79035 CHEBI:64266 SA0ARA1GHB SCHEMBL152340 CC12C3C1CC(C2(C)C)C3 CCCC3CCC6C)C))C5 InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 RRBYUSWBLVXTQN-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 IMPPAT3_PHYID000211 CID_18818 Sabinene sabinene|sabinene = xanthoxylene|thuj-4(10)-ene|sabibene|sahinene|4 (10)-thujene|4(10)-thujene|sab i nene|sabinen|sabinene*|sabinene+|Sabinene|Sabinene CID_18818 CHEMBL452687 CHEBI:50027 SCHEMBL60243 MolPort-006-115-296 C=C1CCC2(C1C2)C(C)C C=CCCCC5C3))CC)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 NDVASEGYNIMXJL-UHFFFAOYSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 C=C(C)C IMPPAT3_PHYID000212 CID_244 Benzyl Alcohol benzyl alcohol|benzyl-alcohol|benzylalcohol|benzylic alcohol|benzyl alcohol|benzyl alcohol|benzyl alcohol|benzylalcohol|benzenemethanol|benzene methanol|benzyl alcohol d|benzyl alcohol*|phenylmethanol CID_244 CHEMBL720 CHEBI:17987 ZINC000000895302 LKG8494WBH SCHEMBL147 MolPort-001-783-216 OCc1ccccc1 OCcccccc6 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID000213 CID_31253 Myrcene beta-myrcene|myrcene|myrecene|beta-Myrcene|myrcene|Myrcene|β-myrcene|myrcene (beta-myrcene)|myrcene, beta-|β- myrcene|mrycene|myrcenc|myrcene, beta|*myrcene|m yrcene|beta-myrcene|inyrcene|myrcene*|myrcene+|rnyrcene|ß-myrcene|β-myrcenea|β-rnyrcene|Myrcene CID_31253 CHEMBL455491 CHEBI:17221 ZINC000001530331 3M39CZS25B SCHEMBL21622 MolPort-001-792-515 C=CC(=C)CCC=C(C)C C=CC=C)CCC=CC)C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 UAHWPYUMFXYFJY-UHFFFAOYSA-N C=CC(=C)C;CC=C(C)C IMPPAT3_PHYID000214 CID_5368821 2,6-Dimethyl-2,4,6-octatriene (4e,6z)-allo-ocimene|alloocimene|allo-ocimene|allo-Ocimene|Allo-ocimene|ocimene |allo ocimene|ocimene|ocimene (allo)|(e, e)-allo-ocimene|allo-ocimene 2|allo-ocimene'|allo-ocimene* CID_5368821 CHEMBL2268552 CHEBI:141222 ZINC000001599076 6TF53L340E SCHEMBL58046 MolPort-002-507-459 C/C=C(/C=C/C=C(C)C)\C C/C=C/C=C/C=CC)C)))))\C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ GQVMHMFBVWSSPF-SOYUKNQTSA-N C/C=C(C)/C=C/C=C(C)C IMPPAT3_PHYID000215 CID_22013424 2,7,7-Trimethylbicyclo[3.1.1]hept-1(6)-en-2-ol pinene-2-ol CID_22013424 SCHEMBL7937133 CC1(O)CCC2C=C1C2(C)C CCO)CCCC=C6C4C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h6-7,11H,4-5H2,1-3H3 HAFVOINCFBIHOU-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=C2CCCC1C2 CO;CC1=CCC1 IMPPAT3_PHYID000216 CID_6451618 (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene alpha thujene|alpha-thujene|alpha-thujene|alpha-Thujene|α-thujene|α -thujene|origanene|thujene, alpha|thujene,alpha|alpha-thujene|athujene|α- thujene|α-thujene*|αlpha-thujene|Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)- CID_6451618,CID_17868 SCHEMBL3452067 CC1=CCC2([C@@H]1C2)C(C)C CC=CCC[C@@H]5C3))CC)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1 KQAZVFVOEIRWHN-YHMJZVADSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=C(C)C IMPPAT3_PHYID000217 CID_6989 Thymol 2-isopropyl-5-methylphenol|thymol|thymol|Thymol|Thymol|thymol*|Thymol CID_6989 CHEMBL29411 CHEBI:27607 ZINC000000967597 3J50XA376E SCHEMBL22165 MolPort-001-791-636 Cc1ccc(c(c1)O)C(C)C Ccccccc6)O))CC)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID000218 CID_10364 Carvacrol carvacrol|isothymol|carvacrol|Carvacrol|isothymol|carvacrol|carvscrol|carvscrol|carvacrol (isothymol)|calvacrol|carvacro|carvacrol*|Carvacrol CID_10364 CHEMBL281202 CHEBI:3440 ZINC000000967563 9B1J4V995Q SCHEMBL24734 MolPort-001-791-894 CC(c1ccc(c(c1)O)C)C CCcccccc6)O))C)))))C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 RECUKUPTGUEGMW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID000219 CID_11460 3'-Methoxyacetophenone 3-methoxyacetophenone CID_11460 ZINC000001692471 1K3UR56Z4N SCHEMBL52445 MolPort-000-156-738 COc1cccc(c1)C(=O)C COcccccc6)C=O)C InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3 BAYUSCHCCGXLAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC IMPPAT3_PHYID000220 CID_7461 gamma-Terpinene Terpinene, gamma-|gamma terpinene|gamma-terpinene|γ-terpinene|terpinene,gamma-|crithmene|terpinene, gamma|/-terpinene|gamma-terpinene|gamma-terpinene*|y- terpinene|y•terpinene|y•terplnene|γ- terpinene|γ-terpinene*|yterpinene|gamma-Terpinene CID_7461 CHEMBL449693 CHEBI:10577 ZINC000000967594 4YGF4PQP49 SCHEMBL60706 MolPort-003-928-067 CC1=CCC(=CC1)C(C)C CC=CCC=CC6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 YKFLAYDHMOASIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C IMPPAT3_PHYID000221 CID_7794 Citronellal citronellal|citronellal|eitronellal|citronella1|citronellal*|Citronellal CID_7794 CHEMBL447944 CHEBI:47856 QB99VZZ7GZ SCHEMBL29275 MolPort-001-787-552 O=CCC(CCC=C(C)C)C O=CCCCCC=CC)C)))))C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 NEHNMFOYXAPHSD-UHFFFAOYSA-N CC=O;CC=C(C)C IMPPAT3_PHYID000222 CID_643779 Neral beta citral|cis-citral|citral b|neral|neral|Neral|(Z)-citral|β-citral|neral (citral b)|beta-citral|neral ((z)-citral)|neral(citralb)|neral (main)|neral*|Neral CID_643779 CHEBI:29020 ZINC000012358789 8M466BQL1X SCHEMBL21491 O=C/C=C(\CCC=C(C)C)/C O=C/C=C\CCC=CC)C)))))/C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7- WTEVQBCEXWBHNA-YFHOEESVSA-N C/C(C)=C\C=O;CC=C(C)C IMPPAT3_PHYID000223 CID_61060 d-Borneol isoborneol|isobomeol|isoborneol|Isoborneol|borneol|camphol|borneol|Borneol|borneol|Isoborneol|iso borneol|lsoborneol|isobornylalcohol|Isoborneol|1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol CID_61060,CID_6321405,CID_64685 ZINC000100014268 SCHEMBL1245683 O[C@@H]1C[C@H]2C([C@@]1(C)CC2)(C)C O[C@@H]C[C@H]C[C@@]5C)CC5)))C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 DTGKSKDOIYIVQL-XKSSXDPKSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID000224 CID_8842 Citronellol citronellol|beta-citronellol|*citronellol?|beta-citronellol|beta-CITRONELLOL, (+/-)- CID_8842 CHEMBL395827 CHEBI:50462 565OK72VNF SCHEMBL21320 MolPort-001-769-687 OCCC(CCC=C(C)C)C OCCCCCC=CC)C)))))C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 QMVPMAAFGQKVCJ-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID000225 CID_2758 Eucalyptol 1,8 cineol|1,8-cineol|1,8-Cineol|1,8-cineole|1,8-cineole|1,8-Cineole|1,8-cineole|1,8-cineole (cineole)|cineol|cineole|cineole|eucalyptol|Eucalyptol|eucalyptol|Eucalyptol|1,8-cineol|cineole|1,8-cineol|1-8_cineol|1, 8- cineol|1 ,8-cineole|1-8-cineole|1,8cineole|1, 8-cineole|1,8 - cineole|1,8- cineole|1,8_cineole|1_ 8-cineole|1_8-cineole|1,8-cineol/limonene|1-8,cineole|1,8 cineole|1,8-cineole**|1,8-cineole*|1.8-cineole|1,8-cineole/limonene|cineol, 1-8|cineol, 1,8|cineol,1-8|eucalyptol (1,8-cineole)|1-8 cineole-5|1-8, cineole|1, 8-cineol|1,8 cineole (eucalyptol)|1,8-cinaole|1,8-cineo1e|1,8-cineoie|1,8-cinéole|1,8-cineole c|1,8-cineole†|1,8-cineole+|1,8-cineolebc|1,8-ineole|1,8–cineole|1,8tineole|1.8 cineole|1.8-cineol|1.8-cineole*|cineol-1,8|cinéol-1,8|cineole-1,8|eucalyptol or 1,8-cineole|cineole,1, 8-|Eucalyptol|1-8:cineol|1:8-cineole|1,8:cineole|1: 8-cineole CID_2758 CHEMBL485259 ZINC000000967566 SCHEMBL19622 MolPort-003-929-343 CC12CCC(CC1)C(O2)(C)C CCCCCCC6))CO6)C)C InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 WEEGYLXZBRQIMU-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1CC2CCC1CO2 COC IMPPAT3_PHYID000226 CID_6549 Linalool "linalool|linalol|linlool|1inalool|23 linalool|linalool*|linalool+|linolool|Linalool, (+/-)-|Linalool|linalol""" CID_6549 CHEMBL25306 CHEBI:17580 D81QY6I88E SCHEMBL20316 MolPort-001-783-101 C=CC(CCC=C(C)C)(O)C C=CCCCC=CC)C)))))O)C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 CDOSHBSSFJOMGT-UHFFFAOYSA-N C=CC;CC=C(C)C;CO IMPPAT3_PHYID000227 CID_17100 alpha-Terpineol terpineol,alpha-|α-tepineol|α -terpineol|α-terpineol|alpha-terpineol|p-menth-1-en-8-ol|terpineol|*α-terpineol|a-terpineol⁄|a–terpineol|alpha -terpineol|alpha- terpineol|alpha-terpineol|alpha-terpineol*|aterpineol|α – terpineol|α- terpineol|α-terpineol (6)|α-terpineol1|αααα-terpineol|alpha terpineol|α-terpeneol|Alpha-Terpineol CID_17100 CHEMBL449810 CHEBI:22469 21334LVV8W SCHEMBL28466 MolPort-002-042-108 CC1=CCC(CC1)C(O)(C)C CC=CCCCC6))CO)C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 WUOACPNHFRMFPN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID000228 CID_11230 4-Carvomenthenol 1-terpen-4-ol|1-terpinen-4-ol|1,4-terpinenol|4-terpinenol|4-terpineol|menth-1-en-4-ol|terpene-4-ol|terpin-4-en-1-ol|terpin-4-ol|terpinen 4-ol|terpinen-4-ol|terpinene-4-ol|terpineol-4|4-Terpineol|terpinen-4-ol|Terpinen-4-ol|terpinene-4-ol|Terpinene-4-ol|Terpineol-4|(-)terpinen-4-ol|4-terpineol|Terpinen-4-ol|terpine-4-ol|Terpinene-4-ol|terpine-4-ol|Terpin-4-en-1-ol|Terpine-4-ol|Terpinene-4-ol|terpenen-4-ol|p-menth-1-en-4-ol|terpincn-4-01|terpinen-4-01|terpinen-4-01 (main) +|terpinen-4-0l|terpinen-4-o1|terpinen-4-olb|terpinen -4-ol|terpinen- 4 - ol|terpinen- 4-ol|terpinen-4 -ol|terpinen-4-ol*|terpinen‐4‐ol|terpinen4ol|terpinene-4-01|terpinene4-ol|terpineol, 4|terpineol-4-ol|terpinin-4-ol|(syn_4-terpineol)|4-terpineol (5)|4-terpineole|l-4-terpineneol|terpinen-4 ol|terpinen-4-of|terpinen-4•ol|terpinen-l-ol|terpineol–4|4-Terpineol, (+/-)-|Terpinen-4-ol CID_11230 CHEMBL507795 CHEBI:78884 L65MV77ZG6 SCHEMBL22344 MolPort-003-959-981 CC1=CCC(CC1)(O)C(C)C CC=CCCCC6))O)CC)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 WRYLYDPHFGVWKC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID000229 CID_5281519 Germacrene B germacrene-b|germacrene B|Germacrene B|Germacrenc B|germacrenc-b|germacrene - b|germacreneb|germacreno b|gemracrene b|germacren-b|germacrene b*|germecrene d|Germacrene B CID_5281519 CHEMBL448125 CHEBI:5337 SCHEMBL309633 C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C C/C=C\CC/C=C/CC=CC)C))CC\%10)))))/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ GXEGJTGWYVZSNR-SJRHNVSNSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1CC=CCCC=CCC1 C/C=C(\C)C;CC(C)=C(C)C IMPPAT3_PHYID000230 CID_14104 Thymol methyl ether methyl thymyl ether|thymol methyl ether|thymyl methyl ether|Thymol methyl ether|Methyl thymyl ether|Thymol methyl ether|Thymyl methyl ether|o-methylthymol|thymol methyl eter|thymol methyl ether a|thymol (methyl ether)|thymol methylether|thymol-methyl ether|thymol,methyl ether|thymyl methylether|thymol methyl ether*|thymolmethylether|2-Isopropyl-5-methylanisole CID_14104 CHEMBL2424841 CHEBI:167336 ZINC000001597137 VTE0C4390U SCHEMBL196752 COc1cc(C)ccc1C(C)C COcccC)ccc6CC)C InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3 LSQXNMXDFRRDSJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID000231 CID_8294 Linalyl acetate (-)-linalyl-acetate|linalool acetate|linalyl acetate|linalyl-acetate|linalyl acetate|Linalyl acetate|Linalool acetate|Linalyl acetate|linalylacetate|linalool and its acetate|linaloo acetate|linalyl acétate|linayl acetate|linalyl acetate*|liýnalyl acetate|Linalyl acetate CID_8294 CHEMBL502773 CHEBI:78333 5K47SSQ51G SCHEMBL58028 MolPort-001-783-102 C=CC(OC(=O)C)(CCC=C(C)C)C C=CCOC=O)C)))CCC=CC)C)))))C InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 UWKAYLJWKGQEPM-UHFFFAOYSA-N C=CC;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000232 CID_67173459 Acetic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol borneol,acetate|borneol acetate CID_67173459 SCHEMBL1819628 OC1CC2C(C1(C)CC2)(C)C.CC(=O)O OCCCCC5C)CC5)))C)C.CC=O)O InChI=1S/C10H18O.C2H4O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2(3)4/h7-8,11H,4-6H2,1-3H3;1H3,(H,3,4) KRWZEWKBDHLCKR-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO;CC(=O)O IMPPAT3_PHYID000233 CID_1549026 Geranyl acetate geraniol acetate|geranyl acetate|geranyl-acetate|geranylacetate|geranyyl-acetate|geranyl acetate|Geranyl acetate|geraniol and its acetate|Geranyl acetate|geranylacetate|geranylacetate|geanyl acetate|geraniyl acetate|geranyl acetate|geranyl acetate.|geranylcetate|geranyl acetate*|geranyl aoetate|geranyle acetate|Geranyl acetate CID_1549026 CHEMBL1369384 CHEBI:5331 ZINC000001531610 3W81YG7P9R SCHEMBL56913 MolPort-003-855-596 C/C(=C\COC(=O)C)/CCC=C(C)C C/C=C\COC=O)C)))))/CCC=CC)C InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ HIGQPQRQIQDZMP-DHZHZOJOSA-N C/C=C(\C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID000234 CID_442359 Caswell No. 264AB alpha-cubebine|a-cubebene|alpha-cubenene|alpha-Cubenene|Cubebene,alpha-|alpha-cubebene|alpha-cubebene|alpha-Cubebene|α-cubebene|alpha cubebene|cubebene, alpha|alpha-cubebene|alpha-Cubebene CID_442359 CHEBI:10224 ZINC000008234284 438H9S5RG9 SCHEMBL310247 CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=CC3)C)C)C CC[C@@H]CC[C@H][C@][C@H]6[C@H]3C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 XUEHVOLRMXNRKQ-KHMAMNHCSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1=CC2C3CCCCC23C1 CC=C(C)C IMPPAT3_PHYID000235 CID_6432404 (+)-gamma-Cadinene gamma cadinene|gamma-cadinene|(+)-gamma-cadinene|γ-cadinene|cadinene, gamma|gamma-cadinene|ycadinene|γ-cadinene*|ϒ-cadinene|gamma-Cadinene|gamma-Cadinene CID_6432404 CHEBI:63205 ZINC000085489252 195FU8L66T CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C CC=C[C@@H][C@@H]CC6))C=C)CC[C@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 WRHGORWNJGOVQY-KKUMJFAQSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC(=CC)C IMPPAT3_PHYID000236 CID_6918391 beta-Elemene (-)-beta-elemene|b-Elemene|beta elemene|beta-elemene|beta-elemene|beta-Elemene|Elemene, (-)beta-|Elemene, beta-|Elemene, β|Elemene,beta-|β-elemene|β-elemen|β-eleme n e|*β-elemene|(−) β-elemene|b -elemene|belemene|beta-elemene|beta-elemene*|β- -elemene|β- elemene|Beta-Elemene CID_6918391 CHEMBL448502 CHEBI:62855 ZINC000014096289 2QG8CX6LXD MolPort-020-005-674 C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))C=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 OPFTUNCRGUEPRZ-QLFBSQMISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;C=C(C)C IMPPAT3_PHYID000237 CID_7136 Acetyleugenol aceteugenol|acetoeugenol|acetyleugenol|eugenol acetate|eugenyl acetate|eugenol acetate|Eugenol acetate|eugenyl acetate|Eugenyl acetate|Eugenol acetate|Eugenyl acetate|eugenylacetate|eugenylacetate|eugenol, acetyl|aceteugenol (phenol,2-methoxy-4-(2-propenyl)-,acetate|eugenyle acetate|Eugenol acetate CID_7136 CHEMBL108299 CHEBI:34522 ZINC000000393900 V9OSB376X8 SCHEMBL112232 MolPort-001-792-302 C=CCc1ccc(c(c1)OC)OC(=O)C C=CCcccccc6)OC)))OC=O)C InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 SCCDQYPEOIRVGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cOC(C)=O IMPPAT3_PHYID000238 CID_10856614 alpha-Selinene a-selinene|(-)alpha selinene|alpha selinene|alpha-selinene|alpha-Selinene|alpha-selinene|α-selinene|selinene,alpha-|α-sellinene|selinene, alpha|alpha-selinene|alpha-Selinene CID_10856614 CHEBI:59961 99ZHA8F274 SCHEMBL567659 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C CC=CCC[C@][C@H]6C[C@@H]CC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 OZQAPQSEYFAMCY-QLFBSQMISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID000239 CID_12313020 gamma-Muurolene γ-muurolene|gamma-muurolene|muurolene,gamma-|muurolene, gamma|(γ-amorphene)|gamma-muurolene|gamma-muurolene*|γ- muurolene+|γ-amorphene|gamma-Muurolene CID_12313020 CHEBI:64798 ZINC000059589136 CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C CC=C[C@@H][C@H]CC6))C=C)CC[C@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 WRHGORWNJGOVQY-ZNMIVQPWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC(=CC)C IMPPAT3_PHYID000240 CID_10248 Elemicin elemicin|elimicin|elemicin|Elemicin|elemicin|Elemicin|elimicin|elimicin|elemicine|elimicine|Elemicin CID_10248 CHEMBL458690 CHEBI:4771 ZINC000000899845 HSZ191AKAN SCHEMBL68542 MolPort-003-824-417 C=CCc1cc(OC)c(c(c1)OC)OC C=CCcccOC))ccc6)OC)))OC InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 BPLQKQKXWHCZSS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID000241 CID_442393 beta-Selinene (+)β-selinene|selinene, beta|beta-selinene|beta-selinene +|β- selinene|β-eudesmene|β-selinene(naphthalene,decahydro-4a-methyl-1-methylene-7-|β-selinene*|β-selineng|β-αselinene|β—selinene|β-selinene|beta-Selinene CID_442393 CHEMBL2287242 CHEBI:10443 ZINC000008234293 SCHEMBL309336 C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C C=CCCC[C@][C@H]6C[C@@H]CC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 YOVSPTNQHMDJAG-QLFBSQMISA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C IMPPAT3_PHYID000242 CID_1742210 Caryophyllene oxide caryophyllene oxide|caryophylene oxide|beta-caryophyllene epoxide|(-)-caryophyllene oxide|caryophyllene oxid|(–)-caryophyllene oxide|caryophyllene oxide|(-) caryophyllene oxide|(-)caryophyllene oxide|beta-caryophyllene oxide|calyophyllene oxide|cariophyllene oxide|carophyllene oxide|carryophyllene oxyde|caryophelen oxide|caryophllene oxide|caryophyl lene oxide|caryophyl-lenoxide|caryophyllene oixde|caryophyllene oxide (4)|caryophylleneoxid|cayophyllene oxide|β- caryophyllene oxide|caryophyllene epoxide|β-caryophyllene oxide|beta-CARYOPHYLLENE OXIDE CID_1742210 CHEMBL508894 CHEBI:67818 ZINC000002083320 S2XU9K448U SCHEMBL127077 MolPort-003-927-963 C=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C C=CCC[C@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 NVEQFIOZRFFVFW-RGCMKSIDSA-N CC1CCC2CC2CCC2CCC12 CC1CCC2OC2CCC2CCC12 C=C1CCC2OC2CCC2CCC12 C=C(C)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID000243 CID_73170 alpha-Amyrin .alpha.-amyrin|alpha-amyrin|urs-12-en-3beta-ol|a-amyrin|alpha amyrin|alpha amyrine|alpha-amyrenol|viminalol|a-amyrin|A-amyrin|α-amyrin|alpha- amyrin|α-amyrins|amyrin, alpha|alpha-Amyrin CID_73170 CHEMBL455357 CHEBI:10213 ZINC000004097713 30ZAG40J8N SCHEMBL377781 MolPort-003-892-645 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 FSLPMRQHCOLESF-SFMCKYFRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID000244 CID_637542 4-Hydroxycinnamic acid 4-coumarate|4-coumaric acid|4-hydroxycinnamic acid|beta coumaric acid|hydroxycinnamate|hydroxycinnamic acid|p-coumaric acid|p-coumaric-acid|p-hydroxycinnamate|p-hydroxycinnamic acid|trans-p-coumaric acid|trans-p-hydroxycinnamic acid|4-hydroxycinnamic acid|p-hydroxycinnamic|p-coumaric acids|p-coumaric CID_637542 CHEMBL66879 CHEBI:32374 ZINC000000039811 IBS9D1EU3J SCHEMBL39106 MolPort-000-860-894 OC(=O)/C=C/c1ccc(cc1)O OC=O)/C=C/cccccc6))O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO IMPPAT3_PHYID000245 CID_11197 Tetracosanoic acid carnaubic acid|carnaubic-acid|lignoceric acid|lignoceric-acid|tetracosanoic acid|carnaubic acid|Lignoceric acid|Tetracosanoic acid|lignoceric acids|n-tetracosanoic acid|lignoceric|Tetracosanoic acid CID_11197 CHEMBL1173620 CHEBI:28866 ZINC000006920380 RK3VCW5Y1L SCHEMBL132795 MolPort-003-939-501 CCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) QZZGJDVWLFXDLK-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000246 CID_167642 Pelargonidin 3,5-diglucoside pelargonidin 3,5-diglucoside|pelargonidin-3,5-diglucoside|pelargonin chloride CID_167642 4OJV6238UJ SCHEMBL350109 MolPort-003-932-237 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1 DIRROHKULXIUCB-DHJOXOLYSA-N C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;[Cl-];c[o+]c IMPPAT3_PHYID000247 CID_443648 Pelargonidin 3-glucoside pelargonidin 3-glucoside|pelargonidin-3-glucoside|pelargonidin-3-o-glucoside|Pelargonidin-3-glucoside CID_443648 CHEBI:31967 ZINC000004102353 W623YHH61A SCHEMBL347415 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1 ABVCUBUIXWJYSE-GQUPQBGVSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID000248 CID_5280441 Vitexin leaves_vitexin|vitexin|vitexin(8-beta-d-glucopyranosyl apigenin)|apigenin 8-c-glucoside|vitexin (apigenin-8-c-glucoside)|leaves:vitexin CID_5280441 CHEMBL487417 CHEBI:16954 ZINC000004245684 9VP70K75OK SCHEMBL25277 MolPort-003-935-138 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 SGEWCQFRYRRZDC-VPRICQMDSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID000249 CID_12410 Hentriacontane hentriacontane|n-hentriacontane|hentri-acontane|hentriacoantane|hentriacontanc|hentriacontane, n|untriacontane|Hentriacontane CID_12410 CHEMBL257490 CHEBI:5659 ZINC000008221060 6SDG640HL3 SCHEMBL147787 MolPort-002-510-447 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 IUJAMGNYPWYUPM-UHFFFAOYSA-N IMPPAT3_PHYID000250 CID_10468 Pentacosanoic acid pentacosanoic acid|Pentacosanoic acid|n-pentacosanoic acid|Pentacosanoic acid CID_10468 CHEMBL4303190 CHEBI:39420 ZINC000032787878 4S768OX95G SCHEMBL2054087 MolPort-003-910-345 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27) MWMPEAHGUXCSMY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000251 CID_5280863 Kaempferol 3,4',5,7-tetrahydroxyflavone|3,4’,5,7-tetrahydroxyflavone|campherol|kaemferol|kaempferol|kamepferol|kampferol|nimbocetin|populnetin|campherol|Kaempferol|Flavone,3,4',5,7-tetrahydroxy|kempferol CID_5280863 CHEMBL150 CHEBI:28499 ZINC000003869768 731P2LE49E SCHEMBL18817 MolPort-001-741-568 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O Occcccc6))cocccO)ccc6c=O)c%10O))))O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000252 CID_160788 Dihydrosterculic acid dihydrosterculic acid CID_160788 CHEMBL9106 SCHEMBL1631151 MolPort-044-637-533 CCCCCCCCC1CC1CCCCCCCC(=O)O CCCCCCCCCCC3CCCCCCCC=O)O InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21) PDXZQLDUVAKMBQ-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CC(=O)O IMPPAT3_PHYID000253 CID_29231 Keracyanin antirhinin|cyanidin-3-rhamnoglucoside|cyanidin-3-rutinoside|keracyanin|sambucin CID_29231 CHEMBL592218 CHEBI:16726 V0N2VMB4FV SCHEMBL161440 MolPort-006-122-704 Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.[Cl-] OcccO)ccc6)[o+]ccc6)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O.[Cl-] InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 ADZHXBNWNZIHIX-XYGAWYNKSA-N C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 cO;CO;c[o+]c;[Cl-];cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID000254 CHEMSPIDER_10300388 Eudesmol eudesmol|eudesmol|eudesmol|Eudesmol|eudesmol C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C C[C@@H]CCC[C@][C@H]6C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H28O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h11-13,16H,5-10H2,1-4H3/t11-,12-,13+,15-/m1/s1 YJHVMPKSUPGGPZ-GUIRCDHDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID000255 CID_2723872 D-Fructose fructose CID_2723872 CHEMBL2325229 CHEBI:37714 SCHEMBL239448 OCC1(O)OC[C@H]([C@H]([C@@H]1O)O)O OCCO)OC[C@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(C)(O)C IMPPAT3_PHYID000256 CID_637566 Geraniol geraniol|trans-geraniol|trans geraniol|geraniol (in mixture)|Geraniol CID_637566 CHEMBL25719 CHEBI:17447 ZINC000001529210 L837108USY SCHEMBL19824 MolPort-001-769-751 OC/C=C(/CCC=C(C)C)\C OC/C=C/CCC=CC)C)))))\C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ GLZPCOQZEFWAFX-JXMROGBWSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000257 CID_72724 Alantolactone alantolactone|alantolactone|helenin CID_72724 CHEMBL136356 CHEBI:2540 ZINC000003881905 M7GSN5Q1M6 SCHEMBL155169 MolPort-002-511-342 C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C C[C@H]CCC[C@]C6=C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 PXOYOCNNSUAQNS-AGNJHWRGSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCCC3=CC12 CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID000258 CID_73285 Isoalantolactone isolantolactone|isoalantolactone|Isoalantolactone|iso-alantolactone CID_73285 CHEMBL137803 CHEBI:5981 ZINC000003882003 QTF89ZHT7V SCHEMBL510111 MolPort-002-512-334 O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C O=CO[C@H][C@@H]C5=C))C[C@@H][C@]C6)C)CCCC6=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 CVUANYCQTOGILD-QVHKTLOISA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 C=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID000259 CID_135 4-Hydroxybenzoic acid 4-hydroxy-benzoic-acid|4-hydroxybenzoate|4-hydroxybenzoic acid|benzoic acid, p-hydroxy|hydroxybenzoic acid|p-hydroxy benzoic acid|p-hydroxy-benzoic acid|p-hydroxy-benzoic-acid|p-hydroxybenzoic|p-hydroxybenzoic acid|hydroxy benzoic acid|p-hydroxybenzoic acids|benzoic acid, 4-hydroxy|benzoic acid,4-hydroxy|4-hydroxy benzoic acid CID_135 CHEMBL441343 CHEBI:30763 ZINC000000332752 JG8Z55Y12H SCHEMBL4110 MolPort-000-871-606 Oc1ccc(cc1)C(=O)O Occcccc6))C=O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID000260 CID_12314995 6-O-(alpha-L-Rhamnopyranosyl)-D-glucopyranose rutinoside CID_12314995 CHEBI:61606 SCHEMBL15956048 C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O C[C@@H]O[C@@H]OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1 OVVGHDNPYGTYIT-ROUHPGRKSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO[C@@H](C)OC;COC(O)C;CO IMPPAT3_PHYID000261 CID_2969 Decanoic acid capric acid|capric-acid|decanoic acid|decylic acid|capric acid|decanoic acid|Decanoic acid|capric|capric acid|decanoic|decanoic acid|Decanoic acid|decylic acid|n-capric acid|n-decanoic acid|capric (decanoic) acid|decanoic acid (capric acid)|decanoicacid|decanoic acidti|capric acid (c10)|decanoic acid*|Capric Acid CID_2969 CHEMBL107498 CHEBI:30813 ZINC000001529229 4G9EDB6V73 SCHEMBL2682 MolPort-000-881-523 CCCCCCCCCC(=O)O CCCCCCCCCC=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000262 CID_379 Octanoic acid caprylic acid|caprylic-acid|octanoate|octanoic acid|octanoic acid|caprylic|caprylic acid|octanoic|n-octanoic acid|caprylic (octanoic) acid|n-caprylic acid|octanoic acid|octanoicacid|caprylic acid (c8)|octanoic acid (caprylic acid)|octanoic acid*|octanoic acidc|Octanoic Acid CID_379 CHEMBL324846 CHEBI:28837 ZINC000001530416 OBL58JN025 SCHEMBL3933 MolPort-001-792-057 CCCCCCCC(=O)O CCCCCCCC=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000263 CID_3893 Lauric acid dodecanoic acid|lauric acid|lauric-acid|dodecanoic acid|lauric acid|Lauric acid|lauric|lauric (dodecanoic) acid|dodecanoic acid|dodecanoicacid|n-dodecanoic acid|dodecanoic acid (lauric acid)|lauric acid (c12)|lauric acid (dodecanoic acid)|Lauric Acid CID_3893 CHEMBL108766 CHEBI:30805 ZINC000001529498 1160N9NU9U SCHEMBL5895 MolPort-000-881-524 CCCCCCCCCCCC(=O)O CCCCCCCCCCCC=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000264 CID_13944249 Alhanol alhanol|alkanol CID_13944249 ZINC000238752874 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)[C@@H](C[C@@H]1O)O)C C[C@@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)[C@@H]C[C@@H]6O)))O))))C InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-11,13,16-17H,4-6H2,1-3H3/t7-,9-,10+,11-,13-,15-/m0/s1 FTWSMHMWRDSQDU-GYNAIRNASA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2CCC3CCCCC3C2O1 O=C1CC2CCC3CCCC=C3C2O1 COC(=O)C;CC(=C(C)C)C;CO IMPPAT3_PHYID000265 CID_12389 Tetradecane n-tetradecane|tetradecane|tetradecane|Tetradecane|tetradecane, n|tetra decane|Tetradecane CID_12389 CHEMBL135488 CHEBI:41253 ZINC000001698519 03LY784Y58 SCHEMBL33320 MolPort-003-665-072 CCCCCCCCCCCCCC CCCCCCCCCCCCCC InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 BGHCVCJVXZWKCC-UHFFFAOYSA-N IMPPAT3_PHYID000266 CID_5280445 Luteolin 3',4',7,8-tetrahydroxyflavonoid|luteolin|Luteolin|luteolin glycoside|luteolin|luteoline CID_5280445 CHEMBL151 CHEBI:15864 ZINC000018185774 KUX1ZNC9J2 SCHEMBL20426 MolPort-000-706-683 Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O)))cccccc6)O))O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000267 CID_68245 Delphinidin delphinidin|delphinidin chloride|delphinidine|delphinidol CID_68245 CHEMBL590878 CHEBI:38701 EM6MD4AEHE SCHEMBL22369 MolPort-003-932-836 Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.[Cl-] OcccO)ccc6)[o+]ccc6)O))cccO)ccc6)O))O.[Cl-] InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H FFNDMZIBVDSQFI-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c;[Cl-] IMPPAT3_PHYID000268 CID_72276 (-)-Epicatechin epicatechin|(-)-epicatechol|l-epicatechin|catechin, epi (-)|catechin, epi, (-)|catechin,epi (-)|catechin,epi,(-)|catechin,epi(-)|catechol,epi,(-)|epi-catechin (-)|(-)-epicatechin|(-)epicatechin|(-) epicatechin|epicatechin,(-)- CID_72276 CHEMBL583912 CHEBI:90 ZINC000000119988 34PHS7TU43 SCHEMBL19412 MolPort-001-740-232 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O OcccO[C@H]cccccc6)O))O)))))[C@@H]Cc6cc%10)O))))O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000269 CID_9064 Cianidanol catechin|(+)-catechin|catechin (+)|(+)catechin|(+) catechin|d-catechin|catechin, (+)- CID_9064 CHEMBL311498 CHEBI:15600 ZINC000000119983 8R1V1STN48 SCHEMBL19741 MolPort-001-740-277 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O OcccO[C@H]cccccc6)O))O)))))[C@H]Cc6cc%10)O))))O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000270 CID_5280805 Rutin quercetin 3-o-galactoside(rutin)|quercetin-3-o-rutinoside (rutin)|quercetin-3-rutinoside (rutin)|rutin|rutin (quercetin-3-o-rutinoside)|quercetin 3-rutinoside|rutoside|quercetin-3-0-beta-d-rutinoside|quercetin-3-rutinoside|quercetin-3-o-rutinoside CID_5280805 CHEMBL226335 CHEBI:28527 ZINC000004096846 5G06TVY3R7 SCHEMBL23243 MolPort-001-740-246 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID000271 CID_164762 Fisetinidol-4alpha-ol Mollisacacidin|(+)mollisacacidin CID_164762 ZINC000006092138 SCHEMBL9161330 Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O Occcccc6)O[C@@H][C@H][C@@H]6O))O))cccccc6)O))O InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1 OFZBQQUVMQGHDJ-QLFBSQMISA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000272 CID_102446682 Acaciaside acaciaside CID_102446682 ZINC000255259669 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@]35[C@H]4CC(C)(C)[C@H](C3)OC5=O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@][C@H]6CCC)C)[C@H]C6)OC7=O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21)16-29(42)64-41(47)58)63-40-37(65-39-35(56)30(51)22(49)18-59-39)34(55)32(53)24(62-40)19-60-38-36(57)33(54)31(52)23(17-48)61-38/h8,21-40,48-57H,9-19H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47+/m0/s1 PPKDVDLTIXVLHW-XWZOUJQYSA-N CC1CC2CCC3C4CCC5C6CCC(CC7CC(CCC8CCCCC8)CCC7CC7CCCCC7)CC6CCC5C4CCC13C2 OC1OC2CCC3C4CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2 O=C1OC2CCC3C4=CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2 CO;CO[C@@H](C)OC;CC=C(C)C;COC(=O)C;CO[C@@H](OC)C IMPPAT3_PHYID000273 CID_102094666 Acaciaside A acaciaside a CID_102094666 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)[C@H](C3)OC(=O)/C(=C/CC[C@](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(C=C)C)/C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H]C6)OC=O)/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C))))))))C=O)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C80H128O39/c1-12-76(8,119-70-62(102)55(95)50(90)38(26-82)111-70)19-13-14-31(2)65(103)114-45-24-80(73(104)118-72-64(117-69-59(99)48(88)36(84)28-106-69)57(97)52(92)40(113-72)29-107-66-60(100)53(93)46(86)32(3)109-66)34(22-74(45,4)5)33-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(33,11)23-43(80)85)115-71-63(116-68-58(98)47(87)35(83)27-105-68)56(96)51(91)39(112-71)30-108-67-61(101)54(94)49(89)37(25-81)110-67/h12,14-15,32,34-64,66-72,81-102H,1,13,16-30H2,2-11H3/b31-14+/t32-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,66+,67+,68-,69-,70-,71-,72-,76+,77-,78+,79+,80+/m0/s1 NQFDXSJMRYGDAA-DWEOZTDRSA-N CC(CCCCCCC1CCCCC1)CC1CCC2C3CCC4C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)CC5CCC4C3CCC2(C(C)CC2CC(CCC3CCCCC3)CCC2CC2CCCCC2)C1 OC(CCCCCOC1CCCCO1)OC1CCC2C3CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1 O=C(C=CCCCOC1CCCCO1)OC1CCC2C3=CCC4C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC4C3CCC2(C(=O)OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)C1 CO;CO[C@@H](C)OC;CC=C(C)C;C/C=C(\C)C(=O)OC;C=CC;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID000274 CID_102094667 Acaciaside B acaciaside b CID_102094667 OC[C@H]1O[C@@H](O[C@@](CC/C=C(/C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H](O)C[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC2(C)C)C)\C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@]CC/C=C/C=O)O[C@H]C[C@]C=O)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))\C)))))C=C))C)))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C85H136O43/c1-12-81(8,128-77-68(58(102)53(97)40(26-87)119-77)126-74-63(107)51(95)38(90)29-114-74)19-13-14-32(2)69(110)122-47-24-85(78(111)127-76-67(125-73-62(106)50(94)37(89)28-113-73)60(104)55(99)42(121-76)30-115-70-64(108)56(100)48(92)33(3)117-70)35(22-79(47,4)5)34-15-16-44-82(9)20-18-46(80(6,7)43(82)17-21-83(44,10)84(34,11)23-45(85)91)123-75-66(124-72-61(105)49(93)36(88)27-112-72)59(103)54(98)41(120-75)31-116-71-65(109)57(101)52(96)39(25-86)118-71/h12,14-15,33,35-68,70-77,86-109H,1,13,16-31H2,2-11H3/b32-14+/t33-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,70+,71+,72-,73-,74-,75-,76-,77-,81+,82-,83+,84+,85+/m0/s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alpha-Spinasterol a-spinasterol|alpha spinasterol|alpha spinosterol|alpha-spinasterol|a-spinasterol|α-spinasterol|spinasterol|Spinasterol|spinasterol, alpha-|spinasterol,alpha-|bessisterol|Alpha-Spinasterol CID_5281331 CHEMBL487783 CHEBI:10333 ZINC000004097824 0LG993QX1A SCHEMBL232490 MolPort-029-887-078 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 JZVFJDZBLUFKCA-FXIAWGAOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID000276 CID_442260 Auriculoside auriculoside CID_442260 CHEBI:2929 SCHEMBL4743855 OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC)))O)))[C@@H]CCccO6)cccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1 IJMWYFHXJWRHQH-PSWNVJQFSA-N C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)CC1 C1CCC(OC2CCCC(C3CCC4CCCCC4O3)C2)OC1 c1cc(OC2CCCCO2)cc(C2CCc3ccccc3O2)c1 CO;cO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID000277 CID_439195 L-Arabinose l(+)-arabinose|l-arabinose CID_439195 CHEMBL1357418 CHEBI:17535 SCHEMBL359263 MolPort-003-925-833 O[C@H]1COC([C@@H]([C@H]1O)O)O O[C@H]COC[C@@H][C@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 SRBFZHDQGSBBOR-HWQSCIPKSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000278 CID_125409 beta-D-Xylopyranose d-xylose CID_125409 CHEBI:28161 ZINC000001529215 0122W3SP9U SCHEMBL624301 MolPort-004-780-270 O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O O[C@@H]CO[C@H][C@@H][C@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 SRBFZHDQGSBBOR-KKQCNMDGSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](O)C IMPPAT3_PHYID000279 CID_12305894 Acacic Acid acacic acid|acacic-acid CID_12305894 CHEMBL2386937 CHEBI:70803 ZINC000033985778 Q40GL8U88D SCHEMBL2168639 OC(=O)[C@@]12C[C@H](O)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC=O)[C@]C[C@H]O)CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1 CFKXWTNHIJAFNL-OOURDANISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID000280 CID_5281614 Fisetin fisetin|Fisetin CID_5281614 CHEMBL31574 CHEBI:42567 ZINC000000039111 OO2ABO9578 SCHEMBL39454 MolPort-000-882-130 Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O Occcccc6)occc6=O))O))cccccc6)O))O InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H XHEFDIBZLJXQHF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000281 CID_5282102 Astragalin astragalin|kaempferol-3-glucoside (astragalin)|kaempferol-3-o-glucoside (astragalin)|kaempferol-3-glucoside|kaempferol 3-o-glucoside|kaempferol-3-o-glucoside|kaempferol and its 3-glucoside|kaempferol and its 3-o-glucoside|kaempferol-3-0-glucoside CID_5282102 CHEMBL233930 CHEBI:30200 ZINC000004102435 APM8UQ3Z9O SCHEMBL23897 MolPort-001-740-346 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID000282 CID_5280804 Isoquercitrin isoquercitrin|quercetin-3-glucopyranoside (isoquercitrin)|hirsutrin|isoquercetin|quercetin, iso|quercitrin, iso|iso-quercitrin CID_5280804 CHEMBL250450 CHEBI:68352 ZINC000004096845 6HN2PC637T SCHEMBL181306 MolPort-001-740-247 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID000283 CID_440833 Leucocianidol leucocyanidin|leucocyanidin|Leucocyanidin|leuco-cyanidin|leucocyanidin(5,7,3',4'-tetrahydroxyflavan-3,4-diol)|leucocyanidol|Leucocyanidol CID_440833 CHEMBL124022 CHEBI:11412 SCHEMBL1649595 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O OcccO[C@H]cccccc6)O))O)))))[C@H][C@H]c6cc%10)O)))O))O InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 SBZWTSHAFILOTE-SOUVJXGZSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000284 CID_122850 Aromadendrin +-dihydrokaempferol|aromadendrin|dihydrokaempferol|aromadendrin CID_122850 CHEMBL9323 CHEBI:15401 ZINC000013517387 7YA4640575 SCHEMBL2036629 MolPort-016-638-406 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 PADQINQHPQKXNL-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID000285 CID_5281654 Isorhamnetin 3-methoxy quercetin|3'-methoxy-quercetin|3'-methoxyquercetin|isorhamentin|isorhamnetin|Isorhamnetin|isorhamnetin(quercetin 3'-methyl ether)|rhamnetin, iso|rhamnetin,iso CID_5281654 CHEMBL379064 CHEBI:6052 ZINC000000517261 07X3IB4R4Z SCHEMBL19235 MolPort-047-152-586 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6O))))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID000286 CID_439533 Taxifolin +-dihydroquercetin|3,5,7,3',4'-pentahydroxyflavanone|dihydroquercetin|taxifolin|taxifoline|Taxifolin|taxifolin (dihydroquercetin) CID_439533 CHEMBL66 CHEBI:17948 ZINC000100018343 EAS93SC1VS SCHEMBL39786 MolPort-001-740-892 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O OcccO[C@H]cccccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 CXQWRCVTCMQVQX-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID000287 CID_442154 Afzelechin (+) afzelechinn|(+)-afzelichin|afzelechin|(+)-afzelchin|(+)-afzelchin CID_442154 CHEMBL3437595 CHEBI:2507 ZINC000001721693 W782YDV47U SCHEMBL445728 MolPort-019-937-484 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O Occcccc6))[C@H]OcccO)ccc6C[C@@H]%10O))))O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1 RSYUFYQTACJFML-DZGCQCFKSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000288 CID_65084 (+)-Gallocatechin (+)-gallocatechin|(+)-gallocatechol|(dl)-gallocatechin|+-gallocatechin|allocatechin 5-o-gallate|gallocatechin|gallocatechol|(+) gallocatechin|Gallocatechin|Gallocatechin, (+)-|Gallocatechin,(+)-|Gallocatechin,d|Gallocatechol|Gallocatechol,(+)-|(+)gallocatechol|catechol,gallo, (+)|gallo catechin|gallocatechin, (+) CID_65084 CHEMBL125743 CHEBI:31018 ZINC000003870338 HEJ6575V1X SCHEMBL3872234 MolPort-001-740-421 Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O OcccO[C@H]cccO)ccc6)O))O)))))[C@H]Cc6cc%10)O))))O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 XMOCLSLCDHWDHP-SWLSCSKDSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000289 CID_146013 3-Methoxyflavone 3-methoxyflavone|3-methoxyflavones CID_146013 CHEMBL144625 ZINC000000162726 V3ZW15O8B6 SCHEMBL253523 MolPort-000-705-303 COc1c(oc2c(c1=O)cccc2)c1ccccc1 COccoccc6=O))cccc6)))))))cccccc6 InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3 ZAIANDVQAMEDFL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 c=O;cOC;coc IMPPAT3_PHYID000290 CID_439764 beta-L-Arabinose 3-(beta-l-arabopyranoside)-l-arabinose|3-o-beta-l-arabinopyranosyl-l-arabinose CID_439764 CHEBI:40886 ZINC000003860202 194RG7YBRS SCHEMBL4430971 MolPort-004-780-307 O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O O[C@H]CO[C@@H][C@@H][C@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 SRBFZHDQGSBBOR-KLVWXMOXSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@H](O)C IMPPAT3_PHYID000291 CID_44258704 7,3',4'-Trihydroxy-3,8-dimethoxyflavone 7,3,4-trihydroxy-3,8-dimethoxyflavone CID_44258704 CHEBI:69452 ZINC000014644621 COc1c(oc2c(c1=O)ccc(c2OC)O)c1ccc(c(c1)O)O COccoccc6=O))cccc6OC)))O)))))))cccccc6)O))O InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3 LLXQONIKJLTKCF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID000292 CID_16129778 Tannic acid tannic acid|tannic-acid|tannin|Tannic acid|tannic|tannin (catechin) CID_16129778 CHEMBL506247 CHEBI:81066 SCHEMBL409692 MolPort-006-116-866 O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O O=CcccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O)))))O[C@@H][C@@H]COC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1 LRBQNJMCXXYXIU-PPKXGCFTSA-N CC(CC1CCCC(C(C)CCC2CC(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C2CC(C)C2CCCC(CC(C)C3CCCCC3)C2)C1)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C1OC(O)C1CCCC(OC(O)C2CCCCC2)C1)C1CCCC(OC(O)C2CCCCC2)C1 O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1 cC(=O)OC;cO;cOC(c)=O;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID000293 CID_102515444 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine phosphatidyl ethanolamine|phosphatidylethanolamine CID_102515444 CHEBI:171353 ZINC000085582301 CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[NH3+])[O-] CCCCCCCC/C=C\CCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))COP=O)OCC[NH3+]))))[O-] InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41H,3-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-/t41-/m1/s1 MHGHFPQRNCAGQZ-IHDWCTMISA-N C/C=C\C;COP(=O)([O-])OC;C[NH3+];COC(C)=O;CC(=O)OC IMPPAT3_PHYID000294 CID_44134894 [3-[Hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate Phosphatidylinositol|phosphatidyl inositol CID_44134894 SCHEMBL13481420 CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OC1C(O)C(O)C(C(C1O)O)O)O CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC)))))))))))))))))))COP=O)OCCO)CO)CCC6O))O))O))))))O InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54) FQZQXPXKJFOAGE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COP(=O)(O)OC;CO;COC(C)=O IMPPAT3_PHYID000295 CID_15817847 3,6,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one isohamnetin CID_15817847 ZINC000021992187 SCHEMBL14259665 COc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O COcccccc6O))))cocccO)ccc6c=O)c%10O)))))O InChI=1S/C16H12O7/c1-22-13-4-7(2-3-9(13)17)16-15(21)14(20)8-5-10(18)11(19)6-12(8)23-16/h2-6,17-19,21H,1H3 KQBHOMRPRBEQFF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID000296 CID_5460029 D-Rhamnose d-rhamnose CID_5460029 CHEBI:28029 ZINC000018082430 53N1T0V28U SCHEMBL25051 MolPort-027-836-953 O=C[C@H]([C@H]([C@@H]([C@H](O)C)O)O)O O=C[C@H][C@H][C@@H][C@H]O)C))O))O))O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1 PNNNRSAQSRJVSB-KVTDHHQDSA-N CC=O;CO IMPPAT3_PHYID000297 CID_71317103 L-Glucurono-3,6-lactone l-glucuronic acid CID_71317103 O[C@H]1C(O)O[C@@H]2C1OC(=O)[C@H]2O O[C@H]CO)O[C@@H]C5OC=O)[C@H]5O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2+,3?,4+,5?/m1/s1 OGLCQHRZUSEXNB-UCDXPBRXSA-N CC1CC2CCCC2C1 OC1CC2OCCC2O1 O=C1CC2OCCC2O1 CO;COC(O)C;COC(=O)C IMPPAT3_PHYID000298 CID_101236698 Catechin tetramer catechin tetramer CID_101236698 Oc1cc(O)c2c(c1)OC([C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)OC[C@H][C@@H]6ccO)cccc6OCcccccc6)O))O)))))[C@H][C@@H]6ccO)cccc6OCcccccc6)O))O)))))[C@H][C@@H]6ccO)cccc6OC[C@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))))))O))))))O))cccccc6)O))O InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54?,55?,56?,57?/m0/s1 QFLMUASKTWGRQE-CPKTYMGRSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000299 CID_88100334 3-o-beta-d-Galactopyranosyl-d-galactose 3-o-β-d-galactopyranosyl-d-galactose|3-o-β-d-galactopyranosyl-d-galactose CID_88100334 ZINC000220577125 SCHEMBL7148511 O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O O=C[C@@H][C@H][C@H][C@@H]CO))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12+/m1/s1 YGEHCIVVZVBCLE-IQVNANRASA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO;CO[C@@H](C)OC IMPPAT3_PHYID000300 CID_89594 Nicotine nicotin|nicotine|Nicotine|β-pyridyl-α-n-methylpyrrolidine (nicotine) CID_89594 CHEMBL3 CHEBI:17688 ZINC000000391812 6M3C89ZY6R SCHEMBL20192 MolPort-000-744-731 CN1CCC[C@H]1c1cccnc1 CNCCC[C@H]5ccccnc6 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2CCCN2)c1 CN(C)C;cnc IMPPAT3_PHYID000301 CID_451674 Triterpenoid triterpenoid CID_451674 ZINC000040164454 O[C@H]1CC[C@]2([C@H]([C@]1(C)COS(=O)(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H][C@]6C)COS=O)=O)O)))))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 XBZYWSMVVKYHQN-MYPRUECHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;COS(=O)(=O)O;CC=C(C)C IMPPAT3_PHYID000302 CID_439655 d-Tartaric acid tartaric acid|Tartaric acid|tartaric|d-tartaric acid|tartaric-acid CID_439655 CHEMBL1200861 CHEBI:15672 ZINC000000895296 RRX6A4PL3C SCHEMBL116846 MolPort-001-761-151 O[C@@H]([C@@H](C(=O)O)O)C(=O)O O[C@@H][C@@H]C=O)O))O))C=O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N CO;CC(=O)O IMPPAT3_PHYID000303 CID_311 Citric acid citirc acid|citric acid|citric-acid|citric|citric acid CID_311 CHEMBL1261 CHEBI:30769 ZINC000000895081 XF417D3PSL SCHEMBL842 MolPort-046-936-449 OC(=O)C(CC(=O)O)(CC(=O)O)O OC=O)CCC=O)O)))CC=O)O)))O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID000304 CID_54670067 Ascorbic acid ascorbate|ascorbic acid|ascorbic-acid|c vitamin|l-ascorbic acid|vitamin c|vitamin c CID_54670067 CHEMBL196 CHEBI:29073 ZINC000100006770 PQ6CK8PD0R SCHEMBL785 MolPort-001-792-501 OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O OC[C@@H][C@H]OC=O)C=C5O))O)))))O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CO;O=C1OCC(O)=C1O IMPPAT3_PHYID000305 CID_6712546 Acacic acid lactone acacic acid lactone CID_6712546 CHEMBL464963 ZINC000005923014 MCC1065ZJ4 SCHEMBL2168256 O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]31C[C@H](OC3=O)C(C2)(C)C O[C@@H]C[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@]6C[C@H]OC5=O)))CC6)C)C InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1 GVUMSYCSEREXHD-BHUKMDKLSA-N CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID000306 CID_606033 (6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-methanol calycotomine CID_606033 SCHEMBL1817701 MolPort-000-003-253 OCC1NCCc2c1cc(OC)c(c2)OC OCCNCCcc6ccOC))cc6)OC InChI=1S/C12H17NO3/c1-15-11-5-8-3-4-13-10(7-14)9(8)6-12(11)16-2/h5-6,10,13-14H,3-4,7H2,1-2H3 JVLGDDNDVOSMSI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 CO;cOC;CNC IMPPAT3_PHYID000307 CID_17106 L-Fucose l-fucose|fucose CID_17106 CHEMBL469449 CHEBI:2181 SCHEMBL63943 O[C@@H]1[C@H](C)OC([C@H]([C@@H]1O)O)O O[C@@H][C@H]C)OC[C@H][C@@H]6O))O))O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 SHZGCJCMOBCMKK-DHVFOXMCSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000308 CID_56843525 Olean-12-en-28-oic acid, 3,21-dihydroxy-, (3beta,21beta)- machaerinic acid|Machaerinic acid CID_56843525 ZINC000095913409 OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H](C1)O)(C)C)C OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H]C%10)O))C)C)))))C InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 AMHZZVCMERHTFM-FMMUPTMQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID000309 CID_439242 Raffinose raffinose CID_439242 CHEMBL603717 CHEBI:16634 ZINC000006920405 N5O3QU595M SCHEMBL33743 MolPort-006-111-569 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N C1CCC(CCC2CCCC(CC3CCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID000310 CID_439531 Stachyose cicerose|stachyose|stachyose|Stachyose CID_439531 CHEMBL1625803 CHEBI:17164 ZINC000085544384 SCHEMBL32922 MolPort-027-835-541 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCC4)C3)C2)CC1 C1CCC(OCC2CCCC(OCC3CCCC(OC4CCCO4)O3)O2)OC1 C1CCC(OCC2CCCC(OCC3CCCC(OC4CCCO4)O3)O2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID000311 CID_5988 Sucrose sucrose|saccharose|sugar CID_5988 CHEMBL253582 CHEBI:17992 ZINC000004217475 C151H8M554 SCHEMBL1005 MolPort-003-926-939 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCO2)OC1 C1CCC(OC2CCCO2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID000312 CID_441434 Verbascose verbascose|Verbascose CID_441434 CHEBI:28586 ZINC000255209453 75493766S3 SCHEMBL38437 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1 FLUADVWHMHPUCG-SWPIJASHSA-N C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CC5CCCC5)C4)C3)C2)CC1 C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OC5CCCO5)O4)O3)O2)OC1 C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OC5CCCO5)O4)O3)O2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID000313 CID_101277276 Acacidiol acacidiol CID_101277276 O[C@H]1CC2=CC[C@@]3([C@@H](C2=CC1(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C O[C@H]CC=CC[C@@][C@@H]C6=CC%10C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C29H46O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h10,17,20-24,30-31H,8-9,11-16H2,1-7H3/t20-,21+,22-,23+,24+,27+,28-,29-/m1/s1 DAOCUMZCHUMZMD-HCOKJODRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCC=C2C2CCC3C4CCCCC4CCC3C2C1 CO;CC=C(C)C(=CC)C IMPPAT3_PHYID000314 CID_21159864 Α-spinasterone alpha spinasterone|α-spinasterone|alpha-spinasterone CID_21159864 ZINC000013551247 MolPort-035-706-300 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,25-,26+,27+,28+,29-/m1/s1 DZUAZCZFSVNHEF-FNTXSUCCSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 C/C=C/C;CC=C(C)C;CC(=O)C IMPPAT3_PHYID000315 CID_68171 1-Hexacosanol 1-hexacosanol|1,26-hexacosanol|ceryl alcohol|ceryl-alcohol|hexacosanol|n-hexacosanol|ceryl alcohol|ceryl alcohols|l-hexacosanol CID_68171 CHEBI:28415 ZINC000006920385 M7SD300NNB SCHEMBL15830 MolPort-003-895-950 CCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3 IRHTZOCLLONTOC-UHFFFAOYSA-N CO IMPPAT3_PHYID000316 CID_67179 (+)-Linalool coriandrol|(+)-linalool|essential oil (coriandrol)|linalool, (+)|d-linalool CID_67179 CHEMBL4452537 CHEBI:98 ZINC000001529819 F4VNO44C09 SCHEMBL254425 C=C[C@](CCC=C(C)C)(O)C C=C[C@]CCC=CC)C)))))O)C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 CDOSHBSSFJOMGT-SNVBAGLBSA-N C=CC;CC=C(C)C;CO IMPPAT3_PHYID000317 CID_7654 Phenethyl acetate 2-phenethylacetate|phenethyl acetate|phenyl ethyl acetate|phenylethyl acetate|2-phenylethyl acetate|beta-phenylethyl acetate|2-phenethyl acetate|2-phenyiethyi acetate CID_7654 CHEMBL3184025 CHEBI:31988 ZINC000000388671 67733846OW SCHEMBL111422 MolPort-002-317-261 CC(=O)OCCc1ccccc1 CC=O)OCCcccccc6 InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 MDHYEMXUFSJLGV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000318 CID_6450182 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one cernuoside CID_6450182 ZINC000033985279 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)/C(=C/c2ccc(c(c2)O)O)/O3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccccc6)O))O))))))/O5))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 ZZERRGHHDDWLEN-YRDFTBLNSA-N CC1C(CC2CCCCC2)CC2CCCC(CC3CCCCC3)C21 OC1C(CC2CCCCC2)OC2CCCC(OC3CCCCO3)C21 O=C1C(=Cc2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cO;c/C=C1\OccC1=O IMPPAT3_PHYID000319 CID_5318659 Isosalipurposide phlorizin chalcone|isosalipurposide|isosalipurposide (4,2',4',6'-tetrahydroxychalcone-2'-glucoside) CID_5318659 CHEMBL2430461 CHEBI:80486 ZINC000013558213 OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccccc6))O)))))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1 WQCWELFQKXIPCN-JSYAWONVSA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)c1ccccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID000320 CID_92729 gamma-Tocopherol Tocopherol, gamma-|gamma-tocopherol|tocopherol,gamma-|γ-tocopherol|gama-tocopherol|tocopherol, gamma|gamma-tocopherol CID_92729 CHEMBL2151591 CHEBI:18185 ZINC000004284471 8EF1Z1238F SCHEMBL120346 MolPort-003-939-630 C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]C)CCccO6)cC)ccc6)O))C InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 QUEDXNHFTDJVIY-DQCZWYHMSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID000321 CID_586537 6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)- delta-tocopherol|tocopherol, delta|(2R)-2,8-Dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CID_586537,CID_12444418 ZL0RFA4E5N SCHEMBL2908170 CC(CCCC1(C)CCc2c(O1)c(C)cc(c2)O)CCCC(CCCC(C)C)C CCCCCCC)CCccO6)cC)ccc6)O))))))))))))CCCCCCCCC)C)))))C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3 GZIFEOYASATJEH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID000322 CID_13849 Pentadecanoic acid pentadecanoic acid|pentadecanoic acid|Pentadecanoic acid|Pentadecanoic acid|penta-decanoic|n-pentadecanoic acid|pentadecyclic acid|pentadecylic acid|pentadecanoic acid|pentadecanoicacid|pentadecanoic(palmitic)acid|pentadecylic acid (c15)|Pentadecanoic acid|Pentadecanoic Acid CID_13849 CHEMBL460025 CHEBI:42504 ZINC000030731069 CCW02D961F SCHEMBL6311 MolPort-001-792-028 CCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCC=O)O InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) WQEPLUUGTLDZJY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000323 CID_193383 L-Mannose, 6-deoxy-3-O-methyl- 3-o-methyl-l-rhamnose CID_193383 4P74XK2UWD O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O)OC)O O=C[C@@H][C@@H][C@H][C@@H]O)C))O))OC)))O InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5-,6-,7-/m0/s1 MPQBLCRFUYGBHE-AXMZGBSTSA-N CC=O;CO;COC IMPPAT3_PHYID000324 CID_5280489 beta-Carotene (-) carotene|beta -carotene|beta carotene|beta-carotene|neo beta carotene|provitamin a|β-carotene|pro-vitamin a|carotene, beta|Beta-Carotene CID_5280489 CHEMBL1293 CHEBI:17579 ZINC000006845076 01YAE03M7J SCHEMBL6151 MolPort-001-785-959 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ OENHQHLEOONYIE-JLTXGRSLSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C)C)C IMPPAT3_PHYID000325 CID_31244 4-Methoxybenzaldehyde 4-methoxybenzaldehyde|anisaldehyde|anisaldehyde solution|anisic aldehyde|p-anisaldehyde|anisaldehyde|p-anisaldehyde|anisaldehyde|4-methox ybenzaldeh yde|p‐anisaldehyde|p-methoxybenzaldehyde CID_31244 CHEMBL161598 CHEBI:28235 ZINC000000157146 9PA5V6656V SCHEMBL1100 MolPort-000-871-198 COc1ccc(cc1)C=O COcccccc6))C=O InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 ZRSNZINYAWTAHE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cOC IMPPAT3_PHYID000326 CID_326 4-Isopropylbenzaldehyde 4-isopropylbenzaldehyde|cumic aldehyde|cuminal|cuminaldehyde|cumin aldehyde|cuminaldehyde|Cumin aldehyde|cumic aldehyde|Cuminal|cuminaldehyde|Cuminaldehyde|cumaldehyde|cuminic aldehyde|cuminaldehyde*|cumine aldehyde|cumine aldehyde*|p-isopropylbenzaldehyde|Cuminaldehyde CID_326 CHEMBL161577 CHEBI:28671 ZINC000000968248 O0893NC35F SCHEMBL87226 MolPort-000-871-215 O=Cc1ccc(cc1)C(C)C O=Ccccccc6))CC)C InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 WTWBUQJHJGUZCY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID000327 CID_5281855 Ellagic acid elagic acid|ellagic|ellagic acid|ellagic-acid|polyphenolic lignoid|elagic acid|ellagic acid|Ellagic acid CID_5281855 CHEMBL6246 CHEBI:4775 ZINC000003872446 19YRN3ZS9P SCHEMBL20429 MolPort-000-861-050 Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cO;c=O;coc IMPPAT3_PHYID000328 CID_439246 Naringetol naringenin|narigenin|Naringenin CID_439246 CHEMBL9352 CHEBI:17846 ZINC000000156701 HN5425SBF2 SCHEMBL20570 MolPort-001-796-145 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 FTVWIRXFELQLPI-ZDUSSCGKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID000329 CID_124021 beta-Glucogallin 1-galloyl-beta-glucose|beta-d-glucogallin|galloyl glucose|galloylglucose|Glucogallin|beta glucogallin|beta-glucogallin|Glucogallin|glucogallin|β-glucogallin|galloyl glucose|Galloylglucose|Galloylglucose|Galloyl glucose|Galloyl glucose|Galloylglucose|Galloylglucose CID_124021 CHEMBL480283 CHEBI:15834 ZINC000004095564 4X7JGS9BFY SCHEMBL1263104 MolPort-028-959-464 OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 GDVRUDXLQBVIKP-HQHREHCSSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cO IMPPAT3_PHYID000330 CID_10095180 kaempferol 7-O-glucoside kaempferol-7-glucoside|kaempferol-7-o-glucoside|Kaempferol-7-O-glucoside|populnin|Populnin|kaemferol-7-glucoside|kaemferol-7-o-glucoside CID_10095180 CHEMBL469441 CHEBI:75790 ZINC000031155604 RZF1QN1Z8R SCHEMBL3462759 MolPort-005-945-833 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 YPWHZCPMOQGCDQ-HMGRVEAOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000331 CID_13250 Ethyl gallate ethyl gallate|ethylgallate|gallic acid ethyl ester|phyllemblin|ethyl gallate|Ethyl gallate|ethylgallate|Gallic acid ethyl ester CID_13250 CHEMBL453196 CHEBI:87247 ZINC000000021790 235I6UDD3L SCHEMBL39599 MolPort-001-789-638 CCOC(=O)c1cc(O)c(c(c1)O)O CCOC=O)cccO)ccc6)O))O InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID000332 CID_341 Digallic acid digallic-acid|m-digallic acid|m-digallic-acid CID_341 CHEMBL366356 CHEBI:30814 ZINC000003869510 404KO0584X SCHEMBL39415 MolPort-003-846-713 O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O O=CcccO)ccc6)O))O)))))Occcccc6O))O)))C=O)O InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21) COVFEVWNJUOYRL-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(Oc1ccccc1)c1ccccc1 cOC(c)=O;cO;cC(=O)O IMPPAT3_PHYID000333 CID_7428 Methyl gallate methyl gallate|methyl-gallate|Methyl gallate|methy gallate|methyl gallete|gallic acid methyl ester CID_7428 CHEMBL65675 CHEBI:145828 ZINC000000021789 623D3XG80C SCHEMBL39513 MolPort-000-881-378 COC(=O)c1cc(O)c(c(c1)O)O COC=O)cccO)ccc6)O))O InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3 FBSFWRHWHYMIOG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID000334 CID_289 Catechol (+)-catechol|(+)-pyrocatechol|catechol|pyrocatechol|catechol|catechol|catechol(pyrocatechin)|catechol(pyrocatechin)|(+)catechol|Catechol CID_289 CHEMBL280998 CHEBI:18135 ZINC000013512214 LF3AJ089DQ SCHEMBL18351 MolPort-000-871-939 Oc1ccccc1O Occcccc6O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID000335 CID_5282108 alpha-Ionone alpha ionone|alpha-ionone|beta-lonone|ionone, alpha-|alpha-ionone|α-ionone|α-ionones|(e)-a-ionone|alpha- ionone|alpha-ionone|alpha-ionone*|α- ionone|α- lonone*|α-(e)-ionone|alpha-IONONE|Alpha-Ionone CID_5282108 CHEMBL472877 CHEBI:32319 I9V075M61R SCHEMBL112670 MolPort-000-719-686 CC(=O)/C=C/C1C(=CCCC1(C)C)C CC=O)/C=C/CC=CCCC6C)C)))))C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ UZFLPKAIBPNNCA-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID000336 CID_6432173 Actinidiolide, dihydro- dihydroactinidiolide|4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4h)-one|dihydroactinidiolide CID_6432173 CHEMBL2271637 ZINC000002018181 O3M4862R3R SCHEMBL2186328 MolPort-019-992-901 O=C1C=C2[C@@](O1)(C)CCCC2(C)C O=CC=C[C@@]O5)C)CCCC6C)C InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1 IMKHDCBNRDRUEB-LLVKDONJSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCCCC2O1 CC1=CC(=O)OC1 IMPPAT3_PHYID000337 CID_11128 Linamarin linamarin|2β-d-glucopyranosyloxy-2-methyl propionitrile (linamarin)|2β-d-glucopyranosyloxy-2-methyl propionitrile (linamarin)|Linamarin|2beta-d-glucopyranosyloxy-2-methylpropionitrile(linamarin) CID_11128 CHEMBL3039425 CHEBI:16441 ZINC000003984017 H3V9RP3WLO SCHEMBL42021 MolPort-003-665-717 OC[C@H]1O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC#N))C)C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 QLTCHMYAEJEXBT-ZEBDFXRSSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID000338 CID_441467 Lotaustralin lotaustralin|Lotaustralin CID_441467 CHEBI:6542 ZINC000004097529 P588137A94 SCHEMBL42924 OC[C@H]1O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C#N))CC))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 WEWBWVMTOYUPHH-QHAQEBJBSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID000339 CID_5320946 Rhamnocitrin 3,4',5-trihydroxy-3',7-dimethoxy-flavanone|3',4',5-trihydroxy-7-methoxy-flavone|3’, 4’, 5’-trihydroxy-7-methoxyflavon|rhamnocitrin|Rhamnocitrin CID_5320946 CHEMBL442289 CHEBI:80897 ZINC000005998754 SCHEMBL1759429 MolPort-000-165-388 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O COcccO)ccc6)occc6=O))O))cccccc6))O InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 MQSZRBPYXNEFHF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID000340 CID_64971 Betulinic acid betulic acid|betulic-acid|betulinic acid|betulinic-acid|betulinicacid|betulinic acid|betulinic acid|betulinic acid|Betulinic acid|betullinic acid|brtulinic acid|brtulinic acid|betulic acid CID_64971 CHEMBL269277 CHEBI:3087 ZINC000004097714 4G6A18707N SCHEMBL61767 MolPort-003-939-279 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 QGJZLNKBHJESQX-FZFNOLFKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID000341 CID_5281612 Diosmetin 3,5,7-trihydroxy-4-methoxyflavone|diosmetin CID_5281612 CHEMBL90568 CHEBI:4630 ZINC000005733652 TWZ37241OT SCHEMBL289337 MolPort-003-665-821 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6O)))ccc=O)cco6)cccc6O)))O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID000342 CID_1150 Tryptamine tryptamine CID_1150 CHEMBL6640 CHEBI:16765 ZINC000000120144 422ZU9N5TV SCHEMBL26725 MolPort-001-002-280 NCCc1c[nH]c2c1cccc2 NCCcc[nH]cc5cccc6 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;c[nH]c IMPPAT3_PHYID000343 CID_398039 Farnesiaside farnesiaside CID_398039 CHEMBL1975448 OCC1OC(O[C@H]2C(=C)[C@H]3C[C@]42[C@@H](O)C2[C@](C4CC3)(C)[C@@H]3[C@@H](O)OC(=O)[C@@]3(CC2)C)C(C(C1O)O)O OCCOCO[C@H]C=C)[C@H]C[C@@]5[C@@H]O)C[C@]C5CC9)))C)[C@@H][C@@H]O)OC=O)[C@@]5CC9))C)))))))))))))))CCC6O))O))O InChI=1S/C26H38O10/c1-10-11-4-5-14-25(3)12(6-7-24(2)18(25)21(32)36-23(24)33)19(31)26(14,8-11)20(10)35-22-17(30)16(29)15(28)13(9-27)34-22/h11-22,27-32H,1,4-9H2,2-3H3/t11-,12?,13?,14?,15?,16?,17?,18-,19+,20+,21+,22?,24-,25+,26-/m1/s1 WMIPXFSQLLVMKU-JLIIVFCQSA-N CC1CCC2C1CCC1CC34CC(CCC3C12)C(C)C4CC1CCCCC1 CC1C2CCC3C4C(CCC5C(O)OCC54)CC3(C2)C1OC1CCCCO1 C=C1C2CCC3C4C(CCC5C(=O)OCC54)CC3(C2)C1OC1CCCCO1 CO;COC(OC)C;C=C(C)C;O=C1CC[C@@H](O)O1 IMPPAT3_PHYID000344 CID_12409 Nonacosane n-nonacosane|nonacosane|nonacosane|Nonacosane|nonacosane,n|nonacosane*|Nonacosane CID_12409 CHEMBL428955 CHEBI:7613 ZINC000006920421 IGL1697BK1 SCHEMBL150511 MolPort-003-929-200 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 IGGUPRCHHJZPBS-UHFFFAOYSA-N IMPPAT3_PHYID000345 CID_8222 Eicosane eicosane|n-eicosane|eicosane|Eicosane|eicosane|Eicosane|icosane|eciosane|eicosane, n|eicosane (c20)|eicosane*|n-eicosane*|Eicosane CID_8222 CHEBI:43619 ZINC000015638542 3AYA9KEC48 SCHEMBL78397 MolPort-003-928-001 CCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 CBFCDTFDPHXCNY-UHFFFAOYSA-N IMPPAT3_PHYID000346 CID_243 Benzoic acid benzoic acid|benzoic-acid|benzoic acid|benzoic acid|benzoic acid*|benzoicacid CID_243 CHEMBL541 CHEBI:30746 ZINC000000001011 8SKN0B0MIM SCHEMBL20185679 MolPort-000-871-563 OC(=O)c1ccccc1 OC=O)cccccc6 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) WPYMKLBDIGXBTP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID000347 CID_338 Salicylic acid salicyclic acid|salicylate|salicylic acid|salicylic-acid|Salicylic acid|Salicyclic acid|2-hydroxybenzoic acid CID_338 CHEMBL424 CHEBI:16914 ZINC000000001554 O414PZ4LPZ SCHEMBL1967 MolPort-001-769-476 OC(=O)c1ccccc1O OC=O)cccccc6O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID000348 CID_323 Coumarin coumarin|cumarin|coumarin|benzo-1,2-pyrone|coumarin|coumarins|coumarins|pygmaeoherin (coumarin) CID_323 CHEMBL6466 CHEBI:28794 ZINC000000074709 A4VZ22K1WT SCHEMBL6252 MolPort-000-881-054 O=c1ccc2c(o1)cccc2 O=ccccco6)cccc6 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc IMPPAT3_PHYID000349 CID_442431 Narirutin naringen|narirutin CID_442431 CHEMBL446246 CHEBI:28705 ZINC000008234300 06M5EAT0YC SCHEMBL669946 MolPort-006-120-936 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 HXTFHSYLYXVTHC-AJHDJQPGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 cO;CO;cC(=O)C;cOC;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID000350 CID_18950 D-Mannose mannose CID_18950 CHEMBL469448 CHEBI:4208 SCHEMBL38300 MolPort-003-937-982 OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]OCO)[C@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID000351 CID_10471 Triacontanoic acid melissic acid|triacontanoic acid|triacontanoic-acid|Melissic acid|Triacontanoic acid|triacontanoic|1-triacontanoic acid|n-triacontanoic acid CID_10471 CHEBI:31003 ZINC000006920383 HLT2OTQ105 SCHEMBL133806 MolPort-003-926-154 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) VHOCUJPBKOZGJD-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000352 CID_161453 (5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl- tectol|Tectol CID_161453 CHEMBL461704 MolPort-046-509-031 Oc1c(c2c3C=CC(Oc3c3c(c2O)cccc3)(C)C)c2C=CC(Oc2c2c1cccc2)(C)C OccccC=CCOc6ccc%10O))cccc6))))))))C)C))))))cC=CCOc6cc%10cccc6))))))))C)C InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3 FVTJXDIACKJEPH-UHFFFAOYSA-N C1CCC2C(C1)CC(C1CC3CCCCC3C3CCCCC31)C1CCCCC21 C1CCC2C(C1)CC(C1CC3CCCCC3C3OCCCC13)C1CCCOC21 C1=Cc2c(-c3cc4ccccc4c4c3C=CCO4)cc3ccccc3c2OC1 cO;cC=CC;cOC IMPPAT3_PHYID000353 CID_72326 Betulin betulin|betulinol|c30h50o2|betulin|betuline CID_72326 CHEMBL23236 CHEBI:3086 ZINC000003978650 6W70HN7X7O SCHEMBL131739 MolPort-001-742-486 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 FVWJYYTZTCVBKE-ROUWMTJPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID000354 CID_119242 Epifriedelanol epi-friedelinol|epifriedelanol|epifriedelinol|friedelan-3beta-ol|friedelin epifriedelinol|friedelin-3beta-ol|epifriedelanol|epifriedelinol|Epifriedelinol|friedelin-3beta-ol|friedelan-3-beta-ol|3-beta-friedelanol|Epi-friedelinol|Epi-friedelinol|epi-friedelanol|friedelan-3β-ol CID_119242 CHEMBL464649 CHEBI:80941 ZINC000006067010 SCHEMBL2989072 MolPort-019-992-917 O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O[C@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 XCDQFROEGGNAER-PFOIMGGJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO IMPPAT3_PHYID000355 CID_92157 Lupeol acetate lupeol acetate|lupenyl acetate|lupeyl acetate|lupeo acetate CID_92157 CHEMBL453802 CHEBI:69744 ZINC000004097722 WJ3A89G0H6 SCHEMBL936136 MolPort-006-113-479 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 ODSSDTBFHAYYMD-YOJQYFTNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)OC;C=C(C)C IMPPAT3_PHYID000356 CID_13889352 Taraxasterol acetate taraxasterylacetate|teraxasteryl acetate|Taraxasterol acetate|taraxasteryl acetate|Taraxasteryl acetate|taraxasterol acetate|taraxasteryl acetate|Taraxasteryl acetate|taraxasterol and its acetate CID_13889352 CHEMBL1796000 CHEBI:67438 ZINC000031350059 9F07Z33516 MolPort-020-005-943 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)C=C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1 SFEUTIOWNUGQMZ-ZHLOSDGBSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC(=O)OC;C=C(C)C IMPPAT3_PHYID000357 CID_15488960 Leucophleol leucophleol|Leucophleol CID_15488960 ZINC000238738969 OC[C@@H]([C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C)O OC[C@@H][C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)[C@H]O)CCC6C)C))))))))))))))O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+/m0/s1 QMPZNDBIBKPBLS-QTGPRJIVSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 CO;CC(=CC)C IMPPAT3_PHYID000358 CID_102239745 Leucophleoxol leucophleoxol|Leucophleoxol CID_102239745 ZINC000238740147 O[C@@H]1C[C@](C)(C=C2[C@H]1[C@@]1(C)[C@H](O)CCC([C@@H]1CC2)(C)C)[C@@H]1CO1 O[C@@H]C[C@]C)C=C[C@H]6[C@@]C)[C@H]O)CCC[C@@H]6CC%10)))C)C)))))))))[C@@H]CO3 InChI=1S/C20H32O3/c1-18(2)8-7-15(22)20(4)14(18)6-5-12-9-19(3,16-11-23-16)10-13(21)17(12)20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19+,20-/m1/s1 PIJPBDSFAHXVGP-NGMKBNETSA-N C1CCC2C(C1)CCC1CC(C3CC3)CCC12 C1CCC2C(C1)CCC1CC(C3CO3)CCC12 C1=C2CCC3CCCCC3C2CCC1C1CO1 CO;CC(=CC)C;C[C@@H]1CO1 IMPPAT3_PHYID000359 CID_20056086 Leucoxol leucoxol|Leucoxol CID_20056086 O[C@@H]1CCC([C@H]2[C@@]1(C)[C@H]1[C@@H]3OC[C@@H]([C@@](C3)(C=C1CC2)C)O)(C)C O[C@@H]CCC[C@H][C@@]6C)[C@H][C@@H]OC[C@@H][C@@]C6)C=C8CC%12))))C))O))))))))C)C InChI=1S/C20H32O3/c1-18(2)8-7-15(21)20(4)14(18)6-5-12-9-19(3)10-13(17(12)20)23-11-16(19)22/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1 FVSKHJYYVSJPBD-SKSNXLECSA-N C1CCC2C(C1)CCC1CC3CCCC(C3)C12 C1CCC2C(C1)CCC1CC3CCOC(C3)C12 C1=C2CCC3CCCCC3C2C2CC1CCO2 CO;COC;CC(=CC)C IMPPAT3_PHYID000360 CID_441688 Cyanin cyanin|cyanidin-3,5-diglucoside CID_441688,CID_44256718 CHEMBL2425137 CHEBI:3978 ZINC000004097727 2U0001Z916 SCHEMBL6138846 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 RDFLLVCQYHQOBU-ZOTFFYTFSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID000361 CID_156804 alpha-L-Mannopyranoside, 3,4-dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl- leucodelphinidin-3-o-alpha-lrhamnopyranoside|leucodelphinidin-3-o-alpha-l-rhamnopyranoside|Leucodelphinidin-3-O-alpha-L-rhamnopyranoside CID_156804 OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(Oc3c(C2O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))OCCOccC6O))cO)ccc6)O)))))))cccO)ccc6)O))O)))))))))))))CCC6O))O))O InChI=1S/C27H34O17/c1-7-23(43-27-21(38)19(36)17(34)14(6-28)42-27)20(37)22(39)26(40-7)44-25-18(35)15-10(30)4-9(29)5-13(15)41-24(25)8-2-11(31)16(33)12(32)3-8/h2-5,7,14,17-39H,6H2,1H3 LTQCWUJVAPKOBF-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CC4CCCCC4CC3C3CCCCC3)CC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCC(OC3CCCCO3)CO2)CC1 c1ccc(C2Oc3ccccc3CC2OC2CCC(OC3CCCCO3)CO2)cc1 CO;COC(OC)C;cOC;cO IMPPAT3_PHYID000362 CID_521199 Stigmast-5-en-3-yl acetate beta sitosterol acetate|beta-sitosterol acetate|β-sitosterol acetate|sitosterol acetate, beta-|sitosterol acetate,beta- CID_521199 MolPort-003-891-594 CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C CCCCC)C))CCCCCCCC5C)CCCC6CC=CC6C)CCCC6)OC=O)C)))))))))))))))))))C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3 PBWOIPCULUXTNY-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;COC(C)=O IMPPAT3_PHYID000363 CID_6251 Mannitol mannitol, d-|mannitol|mannite|d-mannitol CID_6251 CHEMBL689 CHEBI:16899 ZINC000002041302 3OWL53L36A SCHEMBL919 MolPort-003-927-039 OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O OC[C@H][C@H][C@@H][C@@H]CO))O))O))O))O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N CO IMPPAT3_PHYID000364 CID_12408 Octacosane n-octacosane|octacosane|octacosane|Octacosane|Octacosane|octacosane, n|octacosane (c28)|octacosane*|Octacosane CID_12408 CHEBI:32943 ZINC000006920420 VFF49836P8 SCHEMBL105288 MolPort-002-485-404 CCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 ZYURHZPYMFLWSH-UHFFFAOYSA-N IMPPAT3_PHYID000365 CID_25203368 Quercetin-3-glucoside quercetin-3-0-beta-d-glucoside|quercetin-3-o-beta-d-glucoside|quercetin, 3-o-beta-d-glucoside|quercetin-3-o-β-d-glucoside|quercetin-3-glucoside|quercetin-3-o-glucoside CID_25203368 CHEBI:144437 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))[O-]))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-M CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;c[O-] IMPPAT3_PHYID000366 CID_12535 Triacontane n-triacontane|triacontane|triacontane|Triacontane|triacontane-n|triacontane, n-|Triacontane CID_12535 CHEMBL1482375 CHEBI:31006 ZINC000006920422 47A73V7096 SCHEMBL198478 MolPort-002-509-594 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 JXTPJDDICSTXJX-UHFFFAOYSA-N IMPPAT3_PHYID000367 CAS_103482-16-2 Betulinic-acid-3-o-maltoside betulinic-acid-3-o-maltoside OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(50)51)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)34(24(19-44)53-35)55-36-32(48)30(46)29(45)23(18-43)52-36/h21-36,43-49H,1,8-19H2,2-7H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,39-,40+,41+,42-/m0/s1 RCIKCFFWTUXAHW-ZGWNUYKPSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 CO;CC(=O)O;CO[C@@H](C)OC;CO[C@H](C)OC;C=C(C)C IMPPAT3_PHYID000368 CID_12309904 Isookanin isookanin CID_12309904 CHEMBL1505816 O=C1CC(Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O O=CCCOcc6cccc6O))O)))))))cccccc6)O))O InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2 ZPVNWCMRCGXRJD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cC(=O)C;cOC;cO IMPPAT3_PHYID000369 CID_190549 Betulinic acid-3-O-beta-D-maltoside betulinic acid-3-o-beta-d-maltoside CID_190549 SCHEMBL7376340 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(50)51)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)34(24(19-44)53-35)55-36-32(48)30(46)29(45)23(18-43)52-36/h21-36,43-49H,1,8-19H2,2-7H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,39-,40+,41+,42-/m0/s1 RCIKCFFWTUXAHW-ZGWNUYKPSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 CO;CC(=O)O;CO[C@@H](C)OC;CO[C@H](C)OC;C=C(C)C IMPPAT3_PHYID000370 CID_9548595 alpha1-Sitosterol 4-beta-methylstigmasta-7,24(28)-dien-3beta-ol|alpha-sitosterol|(3beta,4alpha,5alpha,24z)-4-methylstigmasta-7,24(28)-dien-3-ol|24-ethylidenelophenol|4-alpha-methylstigmasta-7,24(28)-dien-3beta-ol|alpha sitoterol|citrostadienol|24-ethylidenelophenol|citrostadienol CID_9548595 CHEMBL3184315 CHEBI:33203 ZINC000004074031 U71X1M7968 SCHEMBL396103 C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C C/C=C\CC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 LPZCCMIISIBREI-JXMPMKKESA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID000371 CID_68262 2,6-Dimethoxy-1,4-benzoquinone 2,6-dimethoxy benzoquinone|2,6-dimethoxy-1,4-benzoquinone|2,6-dimethoxy-p-benzoquinone|2,6-dimethoxybenzoquinone|2,6-dimethoxyquinone|2,6-dimethoxybenzoquinone|2,6-dimethoxy benzoquinone|2,6-di-meo-benzoquinone|2-6 dimethoxy-benzoquinone|2,6 dimethoxybenzoquinone|2,6-dimethoxybenzo-quinone|2,6-di-ome-benzoquinone|2,6-di-ome-quinone CID_68262 CHEMBL448515 ZINC000000137119 1Z701W789S SCHEMBL570683 MolPort-001-790-115 COC1=CC(=O)C=C(C1=O)OC COC=CC=O)C=CC6=O))OC InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 OLBNOBQOQZRLMP-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 COC1=CC(=O)C=C(OC)C1=O IMPPAT3_PHYID000372 CID_75801 Ethyl benzylcarbamate benzyl urethane CID_75801 CHEMBL1491504 ZINC000000145618 SCHEMBL423344 MolPort-001-781-782 CCOC(=O)NCc1ccccc1 CCOC=O)NCcccccc6 InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) XSXLCQLOFRENHC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC(=O)OC IMPPAT3_PHYID000373 CID_12388 Tridecane 3-tridecane|tridecane|n-Tridecane|tridecane|Tridecane|tridecane, n|Tridecane CID_12388 CHEMBL135694 CHEBI:35998 ZINC000001693738 A3LZF0L939 SCHEMBL33647 MolPort-003-933-018 CCCCCCCCCCCCC CCCCCCCCCCCCC InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 IIYFAKIEWZDVMP-UHFFFAOYSA-N IMPPAT3_PHYID000374 CID_13751946 N-(Trifluoroacetyl)-L-Ala-L-Phe-OMe l-phenylalanine,n-[n-(trifluoroacetyl)-l-alanyl]-,methyl ester CID_13751946 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)C COC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]NC=O)CF)F)F))))C InChI=1S/C15H17F3N2O4/c1-9(19-14(23)15(16,17)18)12(21)20-11(13(22)24-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,23)(H,20,21)/t9-,11-/m0/s1 MZLFWWZMQCCXJB-ONGXEEELSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;CNC(C)=O;CC(=O)NC;CF IMPPAT3_PHYID000375 CID_12391 Pentadecane n-pentadecane|pentadecane|n-Pentadecane|pentadecane|Pentadecane|Pentadecane|pentadecaneb|pentadecan|Pentadecane CID_12391 CHEMBL1234557 CHEBI:28897 ZINC000001531089 16H6K2S8M2 SCHEMBL39231 MolPort-003-933-014 CCCCCCCCCCCCCCC CCCCCCCCCCCCCCC InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 YCOZIPAWZNQLMR-UHFFFAOYSA-N IMPPAT3_PHYID000376 CID_91748043 Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester propanoic acid,2-methyl-,1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester CID_91748043 CC(C(=O)OCC(C(OC(=O)C(C)C)(C)C)C)C CCC=O)OCCCOC=O)CC)C))))C)C))C)))))C InChI=1S/C14H26O4/c1-9(2)12(15)17-8-11(5)14(6,7)18-13(16)10(3)4/h9-11H,8H2,1-7H3 QAFMMCJZBDBHIE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000377 CID_5364713 Emulphor ethanol,2-(9-octadecenyloxy)-,(z)- CID_5364713 CHEMBL3183983 ZINC000072186740 SCHEMBL285467 CCCCCCCC/C=C\CCCCCCCCOCCO CCCCCCCC/C=C\CCCCCCCCOCCO InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9- KWVPFECTOKLOBL-KTKRTIGZSA-N C/C=C\C;COC;CO IMPPAT3_PHYID000378 CID_590781 Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate cyclopropanepropionic acid,2-[(2-decylcyclopropyl) methyl ester CID_590781 CCCCCCCCCCC1CC1CC1CC1CCC(=O)OC CCCCCCCCCCCCC3CCCC3CCC=O)OC InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-17-14-19(17)16-20-15-18(20)12-13-21(22)23-2/h17-20H,3-16H2,1-2H3 UUEGGKLQKBHHGR-UHFFFAOYSA-N C1CC1CC1CC1 C1CC1CC1CC1 C1CC1CC1CC1 COC(C)=O IMPPAT3_PHYID000379 CID_5362738 9,15-Octadecadienoic acid, methyl ester 9,15-octadecadienoic acid,methyl ester,(z,z)-|9,15,octadecadienoic acid,methyl ester,(z,z)- CID_5362738 87WYY32N54 CC/C=C/CCCC/C=C/CCCCCCCC(=O)OC CC/C=C/CCCC/C=C/CCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,10-11H,3,6-9,12-18H2,1-2H3/b5-4+,11-10+ OTROKOXHZSGHEN-PMXBNEBOSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID000380 CID_602206 2-Thiopheneoctanoic acid, 5-hexyl-, methyl ester methyl 9,12-epithio-9,11-octadecanoate CID_602206 CCCCCCc1ccc(s1)CCCCCCCC(=O)OC CCCCCCccccs5)CCCCCCCC=O)OC InChI=1S/C19H32O2S/c1-3-4-5-9-12-17-15-16-18(22-17)13-10-7-6-8-11-14-19(20)21-2/h15-16H,3-14H2,1-2H3 VQKNKWUMAKMKRX-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 COC(C)=O;csc IMPPAT3_PHYID000381 CID_457801 Clionasterol beta-dihydrofucosterol|sitosterol, gamma-|γ-sitosterol|γ-sitosterols|gamma-sitosterol|gamma sitosterol CID_457801 CHEBI:132823 ZINC000006393492 5LI01C78DD SCHEMBL219424 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-FBZNIEFRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID000382 CID_68345 1-Hentriacontanol 1-hentriacontanol|14-hentriacontanol|hentriacontan-1-ol|hentriacontanol|hentriacontanol-l|n-hentriacontanol|hentriacontanol-1|hentricontanol CID_68345 CHEBI:27640 3P76DL514D SCHEMBL438996 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3 ROOBHHSRWJOKSH-UHFFFAOYSA-N CO IMPPAT3_PHYID000383 CID_3084376 Octacosanal octacosanal CID_3084376 CHEBI:78441 SCHEMBL1696133 CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3 LVXORIXZNUNHGQ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000384 CID_21226150 2-Aminooxyphenol catecholamine CID_21226150 SCHEMBL5557 NOc1ccccc1O NOcccccc6O InChI=1S/C6H7NO2/c7-9-6-4-2-1-3-5(6)8/h1-4,8H,7H2 UQRYMDNYLRCADY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cON;cO IMPPAT3_PHYID000385 CID_155206 (+)-Leucocyanidin (+)-leucocyanidin|(+)leucocyanidin CID_155206 CHEMBL126393 ZINC000003591028 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@@H](c2c(c1)O)O)O OcccO[C@H]cccccc6)O))O)))))[C@H][C@@H]c6cc%10)O)))O))O InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1 SBZWTSHAFILOTE-QLFBSQMISA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000386 CID_72277 Epigallocatechin (-)-epi-gallo-catechol|(-)-epigallocatechin|(-)-epigallocatechol|epigallo catechin|epigallocatechin|epigallocatechol|(-)-epigallocatechin|(-)-epigallocatechol|epigallocatechin|Epigallocatechin|Epigallocatechin,|Epigallocatechin, l-|Epigallocatechin,(-)-|Epigallocatechol|Epigallocatechol, (-)-|Epigallocatechol, l-|catechin, gallo, epi, (-)|gallocatechin, epi (-)|epigallocatechin (-) CID_72277 CHEMBL47386 CHEBI:42255 ZINC000003870336 7Z197MG6QL SCHEMBL19553 MolPort-003-665-790 Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O OcccO[C@H]cccO)ccc6)O))O)))))[C@@H]Cc6cc%10)O))))O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID000387 CID_3884 Lapachol lapachol|tecomin|2-hydroxy-3(3-methyl-2-butenyl)-1,4-naphthaquinone (lapachol)|2-hydroxy-3(3-methyl-2-butenyl)-1,4-naphthaquinone (lapachol)|Lapachol|Tecomin CID_3884 ZINC000078934733 SCHEMBL157256 CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C CC=CCC=CO)ccC=O)C6=O)))cccc6))))))))))C InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 CWPGNVFCJOPXFB-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC=C(C)C;CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID000388 CID_3084131 Paulownin paulownin|Paulownin CID_3084131 CHEMBL479911 ZINC000005037439 SCHEMBL662427 MolPort-001-741-609 O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O[C@]CO[C@@H][C@H]5CO[C@@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1 CAQZFLPWHBKTTR-WNISUXOKSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO;COC;c1cOCO1 IMPPAT3_PHYID000389 CID_6255 beta-Maltose maltose CID_6255 CHEMBL1908365 CHEBI:18147 ZINC000004095762 R4B6462NGR SCHEMBL15064 MolPort-002-330-023 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 GUBGYTABKSRVRQ-QUYVBRFLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;CO[C@@H](O)C;CO[C@H](C)OC IMPPAT3_PHYID000390 CID_11374 6-Hydroxyquinoline 6-hydroxyquinoline CID_11374 CHEMBL1908053 CHEBI:48994 ZINC000000331725 95RU6I7UXL SCHEMBL112289 MolPort-000-140-082 Oc1ccc2c(c1)cccn2 Occcccc6)cccn6 InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H OVYWMEWYEJLIER-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cO;cnc IMPPAT3_PHYID000391 CID_135426866 7-Hydroxyquinoline 7-Hydroxyquinoline|7-hydroxyquinoline CID_135426866 CHEMBL1608633 CHEBI:48980 ZINC000015924560 D2G6YUK7ZJ SCHEMBL115677 Molport-002-344-010 Oc1ccc2c(c1)nccc2 Occcccc6)nccc6 InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H XCRPPAPDRUBKRJ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cO;cnc IMPPAT3_PHYID000392 CID_1794427 Chlorogenic acid 3-caffeoylquinic acid|3-caffeoylquinic-acid|3-mono-o-caffeoylquinic acid (chlorogenic acid)|3-o-caffeoylquinic acid|acid chlorogenic|caffeoyl quinic acid|caffeoylquinic acid|chlorogenic acid|chlorogenic-acid|3-caffeoylquinic acid|chlorogenic acid|chlorogenic scid|chlorogenic scid|Caffeoyl quinic acid CID_1794427 CHEMBL284616 CHEBI:16112 ZINC000002138728 318ADP12RI SCHEMBL19466 MolPort-001-740-212 O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]C[C@@]O)C[C@H][C@H]6O))O)))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID000393 CID_68247 Cyanidin chloride cyanidin chloride CID_68247 CHEMBL511367 2G4283G96U SCHEMBL156277 MolPort-003-939-101 Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O.[Cl-] OcccO)ccc6)[o+]ccc6)O))cccccc6)O))O.[Cl-] InChI=1S/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H COAWNPJQKJEHPG-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c;[Cl-] IMPPAT3_PHYID000394 CID_11061578 Prosapogenin A diosgenin-3-o-alpha-l-rhamnopyranosyl-(1->2)-beta-d-glucopyranoside|prosapogenin a|Prosapogenin A|prosapogenin-a CID_11061578 CHEMBL395415 ZINC000253638169 220IAS5QO7 MolPort-044-181-364 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1 HDXIQHTUNGFJIC-FOAHKCLGSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID000395 CID_5312457 Octadecadienoic acid octadecadienoic acid|octadecadienoicacid CID_5312457 ZINC000070455426 SCHEMBL135345 CCCCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCCCC/C=C/C=C/C=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+ ADHNUPOJJCKWRT-JLXBFWJWSA-N C/C=C/C=C/C(=O)O IMPPAT3_PHYID000396 CID_101667973 1-[(12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone diaboline CID_101667973 O[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1N(C(=O)C)c4c(C51[C@H](C3)N(C2)CC5)cccc4 O[C@@H]OCC=C[C@H][C@@H]7[C@@H]NC=O)C))ccC5[C@H]C9)NC%11)CC5)))))cccc6 InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18+,19-,20+,21?/m0/s1 QSDMAJZSSDNJPO-BEADDXDSSA-N C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 CO[C@@H](O)C;CC=C(C)C;cN(C(C)=O)C;CN(C)C IMPPAT3_PHYID000397 CID_10494 Oleanolic acid 3beta-hydroxyolean-12-en-28-oic acid|oleanolic|oleanolic acid|oleanolic-acid|virgaureagenin b|Oleanolic acid|Virgaureagenin B|oleanolic acids|oleanic acid CID_10494 CHEMBL168 CHEBI:37659 ZINC000003785416 6SMK8R7TGJ SCHEMBL71070 MolPort-004-955-261 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-GTOFXWBISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID000398 CID_5281116 Erucic acid erucic|erucic acid|erucic-acid|erucic acid|Erucic acid CID_5281116 CHEMBL1173380 CHEBI:28792 ZINC000008220981 075441GMF2 SCHEMBL5987 MolPort-003-933-468 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCCCCCC=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- DPUOLQHDNGRHBS-KTKRTIGZSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000399 CID_6089 N,N-Dimethyltryptamine n, n-dimethyltryptamine|n,n-dimethyltryptamine|n,n-dimethyl-tryptamine|dimethyltryptamine CID_6089 CHEMBL12420 CHEBI:28969 ZINC000000897457 WUB601BHAA SCHEMBL335710 CN(CCc1c[nH]c2c1cccc2)C CNCCcc[nH]cc5cccc6)))))))))))C InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 DMULVCHRPCFFGV-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN(C)C;c[nH]c IMPPAT3_PHYID000400 CID_5317435 Fustin dihydrofisetin|fustin|(+)Fustin|Fustin CID_5317435 CHEMBL470267 ZINC000001689527 C308QR79UE SCHEMBL13640269 MolPort-006-069-167 Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)O)O Occcccc6)O[C@@H][C@H]C6=O))O))cccccc6)O))O InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1 FNUPUYFWZXZMIE-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID000401 CID_261165 (2R,4R)-4-hydroxypiperidine-2-carboxylic acid trans-4-hydroxypipecolic acid CID_261165 CHEMBL507830 ZINC000004933658 SCHEMBL1512968 O[C@@H]1CCN[C@H](C1)C(=O)O O[C@@H]CCN[C@H]C6)C=O)O InChI=1S/C6H11NO3/c8-4-1-2-7-5(3-4)6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5-/m1/s1 KRHNXNZBLHHEIU-RFZPGFLSSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC;CC(=O)O IMPPAT3_PHYID000402 CID_9727 N-Methyltyramine n-methyl tyramine|n-methyltyramine|n-me-tyramine CID_9727 CHEBI:17458 ZINC000001529432 G3S4E2F7TA SCHEMBL274906 MolPort-000-004-746 CNCCc1ccc(cc1)O CNCCcccccc6))O InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 AXVZFRBSCNEKPQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;cO IMPPAT3_PHYID000403 CID_122045 D-arabinonic acid arabic-acid|arabinonic acid|arabic acid CID_122045 CHEBI:20912 ZINC000000895294 6MB7RT6FS7 SCHEMBL192117 OC[C@H]([C@H]([C@@H](C(=O)O)O)O)O OC[C@H][C@H][C@@H]C=O)O))O))O))O InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1 QXKAIJAYHKCRRA-JJYYJPOSSA-N CO;CC(=O)O IMPPAT3_PHYID000404 CID_92802 Uvaol urs-12-ene-3beta,28-diol|uvaol|Uvaol CID_92802 CHEMBL399873 CHEBI:67894 ZINC000003978797 W599R31ROT SCHEMBL337913 MolPort-003-959-866 OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C OC[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000405 CID_101761 Erythrodiol erythrodiol|erythrodiol|Erythrodiol CID_101761 CHEMBL400074 CHEBI:67939 ZINC000003964578 3VWF903FSS SCHEMBL610723 MolPort-003-925-627 OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C OC[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 PSZDOEIIIJFCFE-OSQDELBUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000406 CID_12309060 beta-Sitosterol-d-glucoside beta-sitosterol-d-glucoside|β -sitosterol-d-glucoside|β-sitosterol-d-glucoside|beta-Sitosterol-d-glucoside CID_12309060 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 NPJICTMALKLTFW-GATNZVKGSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID000407 CID_5282768 cis-11-Eicosenoic acid cis-11-eicosenoic acid CID_5282768 CHEBI:32425 ZINC000006920439 UDX6WPL94T SCHEMBL148672 MolPort-003-933-186 CCCCCCCC/C=C\CCCCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCCCC=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- BITHHVVYSMSWAG-KTKRTIGZSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID000408 CID_10465 Heptadecanoic acid heptadecanoic acid|margaric acid|margarinic acid|Margaric acid|Margarinic acid|Heptadecanoic acid|Heptadecanoic Acid CID_10465 CHEMBL1172910 CHEBI:32365 ZINC000024805047 V987Y9OZ8L SCHEMBL5941 MolPort-003-935-603 CCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCC=O)O InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) KEMQGTRYUADPNZ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000409 CID_10094117 3-[(1S,4aS,4bR,7R,8aS,10aS)-4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl]propan-1-ol sasanquol|triterpene alcohol CID_10094117 ZINC000005854155 OCCC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@@](C1)(C)CCC=C(C)C)C OCCC[C@@H]C=CC)C))CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@]C6)C)CCC=CC)C)))))))))C InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3/t25-,26+,27-,28+,29+,30-/m1/s1 GEDCRNDZBLEQJG-YPIBMZQWSA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1CCC2C(CCC3CCCCC32)C1 CO;CC(C)=C(C)C;CC=C(C)C IMPPAT3_PHYID000410 CID_21594250 Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)- machaerinic acid lactone|Machaerinic acid lactone CID_21594250 ZINC000033903742 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CCC)C)[C@H]C6)OC7=O)))))))))))))))C)))))C InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 PWZMNBAVCHYMBK-FMMUPTMQSA-N CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID000411 CID_452707 1,3,6-tri-O-galloyl-beta-D-glucose 1,2,3-tri-o-galloyl-beta-d-glucose|1,2,3,6-trigalloylglucose|1,3,6-trigalloylglucose|gallotannin|gallotannins|1,3,6-tri-o-galloy-beta-glucose|ellagitannin|ellagitannin|ellagi tannin CID_452707 CHEMBL389895 ZINC000028639308 O8718334XJ SCHEMBL1004538 MolPort-001-741-806 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 RNKMOGIPOMVCHO-SJMVAQJGSA-N CC(CCC1CC(CC(C)C2CCCCC2)CC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CC(OC(O)C2CCCCC2)CC(OC(O)C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CC(OC(=O)c2ccccc2)CC(OC(=O)c2ccccc2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID000412 CID_5481663 Narcissin narcissin|narcissoside|isorhamnetin-3-o-rutinoside CID_5481663 CHEMBL258394 CHEBI:145096 ZINC000004349406 N4AX11L1TF SCHEMBL7167500 MolPort-027-720-893 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 UIDGLYUNOUKLBM-GEBJFKNCSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID000413 CID_7460 alpha-Phellandrene alpha-phellandrene|phellandrene,alpha-|α-pheliandrene|α-phellandreie|α-phellandrene|α-phellendrene|phellandrene, alpha|*α-phellandrene|alpha-phellandrene|alpha-phellandrene*|aphellandrene|α-fellandrene|α-phellandren|α-phellandrene*|phellandrene|alpha phellandrene|alpha-PHELLANDRENE CID_7460 CHEMBL3188459 CHEBI:50035 49JV13XE39 SCHEMBL159518 MolPort-003-960-040 CC1=CCC(C=C1)C(C)C CC=CCCC=C6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 OGLDWXZKYODSOB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1 IMPPAT3_PHYID000414 CID_11463 Terpinolene Terpineolene|alpha-terpinolene|terpinolene|alpha-terpinolene|terpinolene|Terpinolene|Terpinolene|α-terpinolene|terpeneolene|terpinolcnc|terpinolen|terpinolene, alpha|*terpinolene|terpionolene|alpha-terpinolene|delta-terpinene|isoterpinene|terpino lene|terpinolene +|terpinolene+|α- terpinolene|Terpinolene CID_11463 CHEMBL454697 CHEBI:9457 ZINC000000968225 N9830X5KSL SCHEMBL61306 MolPort-003-932-579 CC1=CCC(=C(C)C)CC1 CC=CCC=CC)C))CC6 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 MOYAFQVGZZPNRA-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID000415 CID_94221 (-)-trans-Carveol (-)-trans-carveol|trans-carveol|trans-carveol|trans-Carveol|e-caryophylene|carveol (trans)|(-)-trans-Carveol CID_94221 CHEMBL1907992 CHEBI:15389 ZINC000000967810 W241K84ZSQ SCHEMBL564464 CC(=C)[C@@H]1CC=C([C@H](C1)O)C CC=C)[C@@H]CC=C[C@H]C6)O))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 BAVONGHXFVOKBV-ZJUUUORDSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID000416 CID_9895 beta-Cyclocitral beta-cyclocitral|beta-Cyclocitral|Cyclocitral, beta-|Cyclocitral,β-|β-cyclocitral|1-cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl or á-cyclocitral|beta-cyclocitral|cyclocitral b|β- cymen-6-ol|β-cyclocitral c|beta-Cyclocitral CID_9895 CHEMBL1952257 CHEBI:53177 ZINC000005766948 77Y0U2X29G SCHEMBL309759 MolPort-001-794-308 O=CC1=C(C)CCCC1(C)C O=CC=CC)CCCC6C)C InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 MOQGCGNUWBPGTQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(C=O)C)C IMPPAT3_PHYID000417 CID_643820 Nerol cis-geraniol|(z)-geraniol|nerol*|nerol⁄|nerol|Nerol CID_643820 CHEMBL452683 CHEBI:29452 ZINC000012405252 38G5P53250 SCHEMBL19825 MolPort-003-928-873 OC/C=C(\CCC=C(C)C)/C OC/C=C\CCC=CC)C)))))/C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- GLZPCOQZEFWAFX-YFHOEESVSA-N CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID000418 CID_6987 Piperitone piperitone|3-carvomenthenone|piperi tone|piperiton|piperitone'|piperitone+|Piperitone CID_6987 CHEMBL2252746 CHEBI:48933 1VZ8RG269R SCHEMBL111913 MolPort-006-110-398 CC1=CC(=O)C(CC1)C(C)C CC=CC=O)CCC6))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3 YSTPAHQEHQSRJD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID000419 CID_637520 Methyl cinnamate (e)-methyl-cinnamate|cinnamic-acid-methyl-ester|methyl cinnamate|methyl-cinnamate|methylcinnamate|(E)-methyl cinnamate|(E)-Methyl cinnamate|methyl cinnamate|trans-methyl cinnamate|Methyl cinnamate|me-cinnamate|methyl (e)-cinnamate|methyltrans-cinnamate|methyl (e)-cinnamate (9)|methyl(e)-cinnamate|Methyl cinnamate CID_637520 CHEMBL55060 CHEBI:6857 ZINC000000896129 533CV2ZCQL SCHEMBL101530 MolPort-001-783-139 COC(=O)/C=C/c1ccccc1 COC=O)/C=C/cccccc6 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ CCRCUPLGCSFEDV-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID000420 CID_9017 Citronellyl acetate citronellyl acetate|citronellyl-acetate|citronellyl acetate|Citronellyl acetate|citronellyl acetate|citronellol acetate|citronelly1 acetate|citronellyl acetate|citronellylacetate|citronely1 acetate|citronelyl acetate|citronelly acetate|citronellyl acetate*|Citronellyl acetate|Citronellyl Acetate CID_9017 CHEMBL1453648 CHEBI:70478 IZ420RT3OY SCHEMBL157075 MolPort-001-815-959 CC(CCC=C(C)C)CCOC(=O)C CCCCC=CC)C)))))CCOC=O)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 JOZKFWLRHCDGJA-UHFFFAOYSA-N CC=C(C)C;COC(C)=O IMPPAT3_PHYID000421 CID_3314 Eugenol eugenic acid|eugenol|eugenol|Eugenol|euenol|Eugenol|eugenol|euganol|eugenol [2-methoxy-4(2-propenyl)-phenol)]|eugenol*|eugenoi|eugenol + unknown|eugenol c|eugenolb|Eugenol CID_3314 CHEMBL42710 CHEBI:4917 ZINC000000001411 3T8H1794QW SCHEMBL20361 MolPort-001-783-095 C=CCc1ccc(c(c1)OC)O C=CCcccccc6)OC)))O InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 RRAFCDWBNXTKKO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cO IMPPAT3_PHYID000422 CID_7127 Methyleugenol 1,2-dimethoxy-4-allyl-benzene|3,4-dimethoxy-allyl-benzene|eugenol methyl ether|eugenol methylether|eugenol-methyl-ether|methyl eugenol|methyl-eugenol|methyleugenol|methyl eugenol|Methyl eugenol|methyl eugenyl ether|Methyl eugenol|Methyleugenol|Eugenol methyl ether|eugenol methylether|methyleujenol|methyl euganol|*methyleugenol|met h yleugenol|meth yleugenol|methyl eugenol|methyl eugenol*|metyl eugenol|methyl eugenol4|Methyleugenol CID_7127 CHEMBL108861 CHEBI:4918 ZINC000000388674 29T9VA6R7M SCHEMBL113794 MolPort-000-154-691 C=CCc1ccc(c(c1)OC)OC C=CCcccccc6)OC)))OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 ZYEMGPIYFIJGTP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID000423 CID_444539 Cinnamic acid cinnamic acid|cinnamic-acid|(e)-cinnamic acid|(E)-cinnamic acid|t-cinnamic acid|trans cinnamic acid|trans-cinnamic acid|trans-cinnamic|cinnamic acid* CID_444539 CHEMBL27246 CHEBI:35697 ZINC000016051516 U14A832J8D SCHEMBL1332 MolPort-000-881-745 OC(=O)/C=C/c1ccccc1 OC=O)/C=C/cccccc6 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O IMPPAT3_PHYID000424 CID_638014 beta-Ionone beta ionone|beta-ionone|beta-ionone|β-ionone|β-ionones|β -ionone|(e )- β -ionone|(e)- β -ionone|(e)- β-ionone|(e)-β -ionone|e- β -ionone|trans-β-ionone|(e)-b-ionone|(e)-p-ionone|(e)-β- ionone|(e)-β-ionene|â-ionone*|beta-ionone|beta-ionone*|e-β-lonone|β- ionone|β-ionone*|(e)-β-ionone|beta-Ionone CID_638014 CHEMBL559945 CHEBI:32325 ZINC000003881456 A7NRR1HLH6 SCHEMBL23953 MolPort-001-783-113 CC(=O)/C=C/C1=C(C)CCCC1(C)C CC=O)/C=C/C=CC)CCCC6C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID000425 CID_12309449 delta-Elemene delta-elemene|δ-elemene|elemene, delta|6-elemene|delta-elemene|𝛿- eiemene|𝛿-eiemene|𝛿-eiemene*|𝛿-elemene|𝛿-elemene*|(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene CID_12309449 CHEBI:132830 SCHEMBL17627747 C=C[C@@]1(C)CCC(=C[C@@H]1C(=C)C)C(C)C C=C[C@@]C)CCC=C[C@@H]6C=C)C))))CC)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1 MXDMETWAEGIFOE-CABCVRRESA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;CC(C)=CC;C=C(C)C IMPPAT3_PHYID000426 CID_15560276 alpha-Gurjunene alpha gurjunene|alpha-gurjunene|alpha-Gurjunene|Gurjunenc, α-|Gurjunene, a.|Gurjunene,alpha-|α-gurjunene|alpha-gurjunene|gurjunene, alpha|(-)-α-gurjunene|a-gurjunene|agurjunene|alpha-gurjunene|α- gurjunene|α-gurjunene*|α.gurjunene|alpha-Gurjunene CID_15560276 CHEBI:61699 ZINC000059200506 SCHEMBL309916 C[C@@H]1CC[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C C[C@@H]CC[C@@H][C@H]C=CCC[C@H]%105)))C)))C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 SPCXZDDGSGTVAW-XIDUGBJDSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2C(CC1)CCCC1CC21 CC(C)=C(C)C IMPPAT3_PHYID000427 CID_6432312 gamma-Elemene gamma-elemene|γ-elemene|elemene, gamma|(+)-γ-elemene|gamma-elemene|y- elemene|y-elemene or germacrene b|yelemene|γ- elemene|γ-elemene*|γ-elemene2|(1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane CID_6432312 CHEBI:132656 ZINC000085644710 C=C[C@]1(C)CCC(=C(C)C)C[C@H]1C(=C)C C=C[C@]C)CCC=CC)C))C[C@H]6C=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1 BQSLMQNYHVFRDT-LSDHHAIUSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=CC;CC(C)=C(C)C;C=C(C)C IMPPAT3_PHYID000428 CID_6429302 trans-alpha-Bergamotene α-trans-bergamotene|trans-alpha bergamotene|trans-α-bergamoten|trans- α -bergamotene|trans-α -bergamotene|trans−α-bergamotene|trans‐α‐bergamotene|α trans bergamotene|trans-α-bergamotene|trans-alpha-bergamotene|alpha-trans-bergamotene|trans-α-bergamotene(bicyclo[3.1.1]hept-2-ene,2,6-dimethyl-6-(4-methyl-3-pentenyl) CID_6429302 CHEBI:62756 ZINC000059587970 599TK2712C SCHEMBL1052322 CC(=CCC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)C CC=CCC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 YMBFCQPIMVLNIU-SOUVJXGZSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID000429 CID_91354 Aromadendrene aromadendrene|aromadcndrene|aromaden drene|decahydro-1,7,7-trimethyl-4-methylene-1-h-cycloprop[e]azulene|allaormadendrene|allo-aromadenarene|allo-aromadenderene|aroma dendrene|aromadenderene|aromadendranes|aromadendren|aromadendrene*|arornadendrene|Aromadendrene CID_91354 CHEBI:145743 SCHEMBL17627675 CC1CCC2C1C1C(C1(C)C)CCC2=C CCCCCC5CCC3C)C))CCC7=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 ITYNGVSTWVVPIC-UHFFFAOYSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C IMPPAT3_PHYID000430 CID_15560252 beta-Guaiene beta-guaiene|β-guaiene|Guaiene,beta-|Guaiene,β-|(+)-β-guaiene|beta-guaiene|β- guaiene|β-guainene⁄4|trans-β-guaiene|beta-Guaiene CID_15560252 ZINC000002169366 1D018Q907T SCHEMBL309533 CC(=C1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)C CC=CCC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1 GIBQERSGRNPMEH-RYUDHWBXSA-N CC1CCCC2CCCC2C1 CC1CCCC2CCCC2C1 C=C1CCCC2=C(CCC2)C1 CC(=C(C)C)C IMPPAT3_PHYID000431 CID_6429077 Calamenene cis-calamenene|(1s-cis)-1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-naphthalene|c/s-caiamenene|calamenene|Calamenene CID_6429077 ZINC000085880350 R8O22WBF8L SCHEMBL309453 CC([C@@H]1CC[C@@H](c2c1cc(C)cc2)C)C CC[C@@H]CC[C@@H]cc6ccC)cc6))))))C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1 PGTJIOWQJWHTJJ-STQMWFEESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID000432 CID_12302243 alpha-Calacorene alpha-calacorene|α-calacorane|(+)-α-calacorene|α-calacorene|a-calacorene|alpha-calacorene|α- calacorene|α-calacorène|α-calacorene*|calacorene|alpha-Calacorene CID_12302243 ZINC000085600895 SCHEMBL19924280 CC([C@@H]1CC=C(c2c1cc(C)cc2)C)C CC[C@@H]CC=Ccc6ccC)cc6))))))C)))))C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1 CUUMXRBKJIDIAY-ZDUSSCGKSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC(C)=CC IMPPAT3_PHYID000433 CID_11996452 Viridiflorol virdifloral|virdifloral|virdiflorol|virididlorol|viridiforol|viridifloral|viridi ̄orol|viridiflorol d|viridiflorol|Viridiflorol CID_11996452 CHEMBL3120647 CHEBI:156228 ZINC000006031137 HN71V2CRMY SCHEMBL17627696 C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O C[C@@H]CC[C@H][C@@H]5[C@H][C@H]C3C)C))CC[C@]7C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1 AYXPYQRXGNDJFU-IMNVLQEYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000434 CID_5318557 Isoelemicin (E)-Isoelemicin|Isoelemicin|elemicin, iso trans|iso-elemicin|isoelemicine|Isoelemicin CID_5318557 CHEMBL121548 CHEBI:80837 ZINC000001747260 9260LA114I SCHEMBL8350155 MolPort-003-824-547 C/C=C/c1cc(OC)c(c(c1)OC)OC C/C=C/cccOC))ccc6)OC)))OC InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+ RRXOQHQFJOQLQR-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC IMPPAT3_PHYID000435 CID_6430754 10-epi-gamma-Eudesmol 10-epi-gamma-eudesmol|10-epi-gamma-eudesmol|10-epi-gamma-Eudesmol|(-)10-epi-γ-eudesmol|(-)10-epi-γ-eudesmol|Epi-10gamma-eudesmol,(-)-|Eudesmol, 10-epi-γ-|10-epi-γ-eudesmol|10-epi- γ -eudesmol|10-epi-γ -eudesmol|10,epi-γ -eudesmol|10-epi-g-eudesmol|10-epi-yeudesrnolt|1o-epi-γ- eudesmd|eudesmol (10-epi-gamma-)|10-epi-gamma-Eudesmol CID_6430754 CHEBI:62514 ZINC000015209455 SCHEMBL310948 MolPort-027-637-273 CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(O)(C)C CC=CC[C@@H]CC[C@@]6CCC%10)))C))))CO)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 WMOPMQRJLLIEJV-DOMZBBRYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(=C(C)C)C;CO IMPPAT3_PHYID000436 CID_22559443 (4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene humulene monoxide|humulene oxide|humulene oxide|humulene oxide I|humulene oxide'|humulene oxide*|humulune oxide CID_22559443 C/C/1=C/CCC2(C)OC2CC(/C=C\C1)(C)C C/C=C/CCCC)OC3CC/C=C\C\%12)))C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8- RKQDKXOBRXTSFS-QZFXXANLSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CCC=CC1 C/C=C(/C)C;CC1OC1(C)C;C/C=C\C IMPPAT3_PHYID000437 CID_90785 Bulnesol bulnesol|Bulnesol|guai-1(10)-en-11-ol|Bulnesol CID_90785 SCHEMBL6511521 CC1CCC2=C(C)CCC(CC12)C(O)(C)C CCCCC=CC)CCCCC%107))CO)C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3 LGOFSGDSFQNIAT-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 CC(=C(C)C)C;CO IMPPAT3_PHYID000438 CID_6431302 (-)-alpha-Cadinol α- cadinol|α- cadinol (5)|α- cadinol”|α-cadinoi|α-cadinol*|alpha-cadinol|α-cadinol|alpha-Cadinol|Alpha-Cadinol CID_6431302,CID_10398656 SCHEMBL14376607 CC1=CC2C(CC1)[C@@](C)(O)CC[C@@H]2C(C)C CC=CCCCC6))[C@@]C)O)CC[C@@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1 LHYHMMRYTDARSZ-URGYJCLVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID000439 CID_92762 alpha-Eudesmol alpha-eudesmol|alpha-Eudesmol|Eudesmol,α-|α-eudesmol|alpha-eudesmol|eudesmol, alpha|alpha-eudesmol|alpha-Eudesmol CID_92762 CHEMBL3120654 CHEBI:10278 SZ9QGL7BOX SCHEMBL1251075 CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C CC=CCC[C@][C@H]6C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 FCSRUSQUAVXUKK-VNHYZAJKSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID000440 CID_8130 Heptanal heptanal|heptanal|Heptanal|Heptanal CID_8130 CHEMBL18104 CHEBI:34787 ZINC000001577197 92N104S3HF SCHEMBL22542 MolPort-001-769-756 CCCCCCC=O CCCCCCC=O InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 FXHGMKSSBGDXIY-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000441 CID_5283316 2-Heptenal (e)-2-heptenal|e-2-heptenal|trans-2-heptenal|2-heptenal|(e)-hept-2-enal|(e)-pheptenal|2-Heptenal CID_5283316 CHEMBL454759 CHEBI:143912 ZINC000002017189 4NJZ8GMQ6F SCHEMBL120185 MolPort-001-769-758 CCCC/C=C/C=O CCCC/C=C/C=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ NDFKTBCGKNOHPJ-AATRIKPKSA-N C/C=C/C=O IMPPAT3_PHYID000442 CID_8093 2-Octanone 2-octanone|octan-2-one CID_8093 CHEMBL18549 CHEBI:87434 ZINC000001672808 J2G84H29AF SCHEMBL43776 MolPort-001-787-588 CCCCCCC(=O)C CCCCCCC=O)C InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000443 CID_5283324 2-Octenal e-2-octenal|trans-2-octenal|(e)-2-octenal|(e)-oct-2-enal|( e )-oct-2-enal|(e)-2-octenai|2-octenal*|2-Octenal CID_5283324 CHEMBL448058 CHEBI:61748 ZINC000002013450 55N91D7775 SCHEMBL159708 MolPort-001-792-107 CCCCC/C=C/C=O CCCCC/C=C/C=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ LVBXEMGDVWVTGY-VOTSOKGWSA-N C/C=C/C=O IMPPAT3_PHYID000444 CID_13187 2-Nonanone 2-nonanone|nonan-2-one|2-nonanone|2-Nonanone|nonanone|Nonan-2-one|2 nonanone|methyl heptyl ketone|2-nonanone c|2-nonanone*|2-Nonanone CID_13187 CHEMBL2228473 CHEBI:77927 ZINC000001653216 ZE5K73YN2Z SCHEMBL103970 MolPort-001-787-669 CCCCCCCC(=O)C CCCCCCCC=O)C InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3 VKCYHJWLYTUGCC-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000445 CID_31289 Nonanal n-nonanal|nonanal|nonyl aldehyde|nonylaldehyde|pelargonaldehyde|n-Nonanal|nonanal|Nonanal|Nonanal|Nonyl aldehyde|Pelargonaldehyde|nonyladehyde|Nonylaldehyde|1-nonanal|nonanal*|Nonanal CID_31289 CHEMBL2228376 CHEBI:84268 ZINC000001686990 2L2WBY9K6T SCHEMBL22860 MolPort-001-783-881 CCCCCCCCC=O CCCCCCCCC=O InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 GYHFUZHODSMOHU-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000446 CID_8175 Decanal decanal|decylaldehyde|n-decanal|decanal|Decanal|n-Decanal|decanal|Decanal|decylaldehyde|Decylaldehyde|decylaldehyde|decyl aldehyde|dccanal|capraldehyde|Decanal CID_8175 CHEMBL2228377 CHEBI:31457 ZINC000001693270 31Z90Q7KQJ SCHEMBL2540 MolPort-001-769-696 CCCCCCCCCC=O CCCCCCCCCC=O InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 KSMVZQYAVGTKIV-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000447 CID_8048 Ethyl decanoate ethylcaprate|ethyl decanoate b|ethyl decanoate|ethyl caprate CID_8048 CHEMBL3184829 CHEBI:87430 ZINC000001648324 GY39FB86UO SCHEMBL116995 MolPort-003-926-589 CCCCCCCCCC(=O)OCC CCCCCCCCCC=O)OCC InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 RGXWDWUGBIJHDO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000448 CID_8207 1-Tridecanol tridecanol|1-tridecanol|1-Tridecanol CID_8207 CHEMBL24832 CHEBI:34123 ZINC000001680803 8I9428H868 SCHEMBL20879 MolPort-002-904-703 CCCCCCCCCCCCCO CCCCCCCCCCCCCO InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 XFRVVPUIAFSTFO-UHFFFAOYSA-N CO IMPPAT3_PHYID000449 CID_11006 Hexadecane hexadecane|l-+-ascorbic acid|n-hexadecane|hexadecane|Hexadecane|n-Hexadecane|hexadecane*|hexeadecane|hexadocosane|Hexadecane CID_11006 CHEMBL134994 CHEBI:45296 ZINC000038141452 F8Z00SHP6Q SCHEMBL22136 MolPort-001-779-919 CCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 DCAYPVUWAIABOU-UHFFFAOYSA-N IMPPAT3_PHYID000450 CID_2682 1-Hexadecanol 1-hexadecanol|cetyl alcohol|hexadecanol|1-Hexadecanol|cetyl alcohol|hexadecan-1-ol|1.11-hexadecanol|hexadecanol*|Cetyl Alcohol CID_2682 CHEMBL706 CHEBI:16125 ZINC000008214519 936JST6JCN SCHEMBL3381 MolPort-001-783-290 CCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCO InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 BXWNKGSJHAJOGX-UHFFFAOYSA-N CO IMPPAT3_PHYID000451 CID_7410 Acetophenone acetophenone|acetophenone|Acetophenone|acetophenone*|(r)acetophenone|acethophenone|Acetophenone CID_7410 CHEMBL274467 CHEBI:27632 ZINC000000896628 RK493WHV10 SCHEMBL737 MolPort-000-871-218 CC(=O)c1ccccc1 CC=O)cccccc6 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 KWOLFJPFCHCOCG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID000452 CID_2345 Benzyl benzoate benzyl benzoate|benzyl benzoate|Benzyl benzoate|benzyl benzoate|benzyl-benzoate|benzylbenzoate|benzylbenzoate|benzylbenzoate|benzyl benzoate*|benzyi benzoate,|benzyl benzoate c|benzyle benzoate|Benzyl Benzoate CID_2345 CHEMBL1239 CHEBI:41237 ZINC000000001021 N863NB338G SCHEMBL3038 MolPort-001-740-297 O=C(c1ccccc1)OCc1ccccc1 O=Ccccccc6))))))OCcccccc6 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 SESFRYSPDFLNCH-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID000453 CID_7194 Phenethyl benzoate 2-phenylethyl benzoate|phenylethyl benzoate|2-phenyl ethyl benzoate|phenyl ethyl benzoate|Phenethyl benzoate CID_7194 CHEMBL2252208 CHEBI:156233 ZINC000000410077 0C143929GK SCHEMBL168823 MolPort-001-740-596 O=C(c1ccccc1)OCCc1ccccc1 O=Ccccccc6))))))OCCcccccc6 InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 OSORMYZMWHVFOZ-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(OCCC1CCCCC1)C1CCCCC1 O=C(OCCc1ccccc1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID000454 CID_73568 Corilagin corilagin|corilagin CID_73568 CHEMBL449392 CHEBI:3884 ZINC000004098612 SCHEMBL329080 MolPort-020-005-758 O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 TUSDEZXZIZRFGC-XIGLUPEJSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 OC(OC1CC2CC(COC(O)C3CCCCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 O=C(OC1CC2CC(COC(=O)c3ccccc3-c3ccccc3C(=O)O2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID000455 CID_10416810 Furosin furosin CID_10416810 CHEMBL447361 OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)O OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)CC[C@@H]6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))O InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1 CXTMLIMZRPKULL-YXYYPBJFSA-N CC1CC2CC3CCCC4C(C)CC5CC(CCC5CC(C)C5CCCCC5)CC(C)C(C1)C2C34 OC1CC2OC3CCCC4C(O)OC5CC(COC5OC(O)C5CCCCC5)OC(O)C(C1)C2C34 O=C1C=C2C(=O)OC3COC(OC(=O)c4ccccc4)C(C3)OC(=O)c3cccc4c3C2C(C1)O4 CO;cC(=O)O[C@@H](C)OC;cO;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC;cC(=O)OC IMPPAT3_PHYID000456 CID_3001497 Geraniin geranin|geraniin CID_3001497 CHEMBL506069 CHEBI:5328 ZINC000169289506 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)cccO)ccc6[C@@H]C=CC=O)[C@]O8)C6O)O))O))))C=O)O[C@H]%29%15)))))))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1 JQQBXPCJFAKSPG-SVYIMCMUSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC3C2CC(C)C2CC(C)C4CC5CCCC(C(C)CC13)C5C2C4)C1CCCCC1 OC1CC2C(O)OC3C4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C(OC(O)C3CCCC5OC1CC2C53)C(OC(O)C1CCCCC1)O4 O=C1OC2C3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C(OC(=O)c2cccc4c2C2CC(O4)C(=O)C=C12)C(OC(=O)c1ccccc1)O3 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC;cO[C@@]1(O)C(=O)C=C(CC1(O)O)C(=O)OC IMPPAT3_PHYID000457 CID_73641 Arjunolic acid arjunolic-acid|arjunolic acid|2,3,23-trihydroxy-olean-12-en-28-oic acid|2,3,23-trihydroxy-olean-12-en-28-oic acid|arjunolic acid|2,3,23-trihydroxyolean-12-en-28-oic acid CID_73641 CHEMBL464466 CHEBI:68381 ZINC000031158038 SCHEMBL565233 MolPort-028-754-124 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-DDHMHSPCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID000458 CID_519960 Cyclosativene cyclosativene|Cyclosativene|(+ )-cyclosativene|(+)-cyclosativene|cyclo sativene|cyclosativene(1,2,4-metheno-1h-indene,octahydro-1,7a-dimethyl-5- CID_519960 CC(C1CCC2(C3C1C1C(C21C)C3)C)C CCCCCCCC6CCC63C))C5)))))C)))))C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3 XBWACJDEQIZTPR-UHFFFAOYSA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 IMPPAT3_PHYID000459 CID_25203064 beta-Longipinene beta-longipinene|beta-Longipinene|β-lofoline|β-longipinene|beta-Longipinene CID_25203064 C=C1CCC2C3C1C2(C)CCCC3(C)C C=CCCCCC6C4C)CCCC7C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3 DQOVXHMHLOWECL-UHFFFAOYSA-N CC1CCC2C3CCCCC2C13 CC1CCC2C3CCCCC2C13 C=C1CCC2C3CCCCC2C13 C=C(C)C IMPPAT3_PHYID000460 CID_5281522 Isocaryophyllene γ-caryophyllen|γ-caryophyllene|gamma-caryophyllene|isocaryophyllene|Isocaryophyllene|(-)-Isocaryophyllene CID_5281522 CHEMBL448700 CHEBI:5993 ZINC000030726969 NRY8I0KNIR SCHEMBL310637 MolPort-000-002-651 C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C C/C=C/CCC=C)[C@@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 NPNUFJAVOOONJE-FLFDDASRSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID000461 CID_6429274 (E)-2-epi-beta-caryophyllene 9-epi-(e)-caryophyllene|9-epi-e-caryophyllene|2-epi-(e)- β -caryophyllene|2-epi-(e)-β-caryophyllene|[9-epi-(e)-]caryophyllene|2-epi-(e)-β-caryophyllene*|9-epi-(e)-caryophillene|9-epi-(e)-caryophyllene*|(E)-2-epi-beta-caryophyllene CID_6429274 CHEBI:68667 ZINC000049538667 C/C/1=C\CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C C/C=C\CCC=C)[C@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 NPNUFJAVOOONJE-QWAJQTJBSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID000462 CID_94275 delta-Guaiene alpha-bulnesene|δ-guaiene|guaia-1(10),11-diene|α-bulnesene|α-bulnesene (=δ-guaiene)|bulnesene, alpha|6-guaiene|alpha-bulnesene|α- bulnesene|α-bulnesene (δguaiene)|𝛿-guaiene|delta-Guaiene CID_94275 CHEBI:63447 ZINC000057986694 SCHEMBL6014078 CC(=C)[C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C CC=C)[C@@H]CCC=C[C@@H]C7)[C@@H]C)CC5)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 YHAJBLWYOIUHHM-GUTXKFCHSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID000463 CID_441005 (+)-delta-Cadinene δ-cadinene|(+)-delta-cadinene|d-cadinene|delta cardinene|delta-cadinene|d-cadinene|(+)-δ-cadinene|d-cadinene|delta -cadinene|δ -cadinene|cadinene, delta|delta cadinene|&cadi nene|&cadinene|6-cadinene*|delta-cadinene|𝛿 -cadinene|𝛿- cadinene|𝛿- amorphene|𝛿- cadinene|𝛿-- cadinene*|𝛿-cadinene|δ-cadinene d|δ-cadinene*|𝛿-cadinene*|𝛿-cadinene+|δcadinene|δ-amorphene|(+)-delta-Cadinene|delta-Cadinene CID_441005 CHEMBL445759 CHEBI:15385 ZINC000008220462 7848KI47OS SCHEMBL1760775 CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1 CC=C[C@@H]C=CC)CC[C@H]6CC)C))))))CC6 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 FUCYIEXQVQJBKY-ZFWWWQNUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CC(=CC)C;CC(=C(C)C)C IMPPAT3_PHYID000464 CID_6429022 trans-Calamenene trans-calamenene|(e)-calamenene|(—)-trans-calamenene|trans-Calamenene CID_6429022 ZINC000059587184 XCK5IBT7TK CC([C@H]1CC[C@@H](c2c1cc(C)cc2)C)C CC[C@H]CC[C@@H]cc6ccC)cc6))))))C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1 PGTJIOWQJWHTJJ-QWHCGFSZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID000465 CID_6430869 (1R,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene trans-cadina-1,4-diene|trans-cadina-1, 4-diene|trans-cadinα-1,4-diene CID_6430869 CC1=CC2C(=CC1)[C@H](C)CC[C@H]2C(C)C CC=CCC=CC6))[C@H]C)CC[C@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m1/s1 JUQGWBAOQUBVFP-NEJHNUGDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=C(C)C IMPPAT3_PHYID000466 CID_91746499 Caryolan-8-ol caryolan-8-ol CID_91746499 C[C@]12CCC[C@](C2)(O)C2C(CC1)C(C2)(C)C C[C@@]CCC[C@]C6)O)CCCC9))CC4)C)C InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11?,12?,14-,15+/m0/s1 FUQAYSQLAOJBBC-CXTZMWEQSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CO IMPPAT3_PHYID000467 CID_7308311 epi-Globulol epi-globulol|1-epi-globuioi|1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol|epi-Globulol CID_7308311,CID_101716 ZINC000136905269 C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CC[C@@]2(C)O C[C@H]CC[C@@H][C@H]5[C@@H][C@@H]C3C)C))CC[C@@]7C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m0/s1 AYXPYQRXGNDJFU-IROTVPAZSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000468 CID_91753440 alpha-Muurolol muurolol<α>|α-muurolol|a-muurolol|amuurolol CID_91753440 ZINC000009222070 CC1=C[C@@H]2[C@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C CC=C[C@@H][C@H]CC6))[C@]C)O)CC[C@@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 LHYHMMRYTDARSZ-CBBWQLFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000469 CID_442347 Carotol carotol|carotol|Carotol|carotol|Carotol CID_442347 CHEBI:3431 ZINC000001729384 NT5C9M36DE SCHEMBL6514107 CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C CC=CC[C@@][C@@]CC7))O)[C@H]CC5))CC)C))))C InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1 XZYQCFABZDVOPN-ILXRZTDVSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID000470 CID_5281535 beta-Sinensal beta-sinensal|beta-Sinensal|β-sinensal|β-sinensals|beta-sinensal|beta-Sinensal CID_5281535 CHEBI:10444 ZINC000004652355 4C2WZT6IRL SCHEMBL231265 C=CC(=C)CC/C=C(/CC/C=C(/C=O)\C)\C C=CC=C)CC/C=C/CC/C=C/C=O))\C)))))\C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+ NOPLRNXKHZRXHT-YFVJMOTDSA-N C=CC(=C)C;C/C=C(/C)C;C/C=C(\C)C=O IMPPAT3_PHYID000471 CID_984 Hexadecanal hexadecanal|hexadecanal|palmitaldehyde|Hexadecanal CID_984 CHEMBL1235338 CHEBI:17600 ZINC000008216082 WQD27655QE SCHEMBL4481 MolPort-001-784-298 CCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCC=O InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 NIOYUNMRJMEDGI-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000472 CID_11635 Octadecane n-octadecane|octadecane|octadecane|Octadecane|octa decane|Octadecane CID_11635 CHEBI:32926 ZINC000059592152 N102P6HAIU SCHEMBL22951 MolPort-002-485-390 CCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 RZJRJXONCZWCBN-UHFFFAOYSA-N IMPPAT3_PHYID000473 CID_61303 2-Pentadecanone 2-pentadecanone|2-pentadecanone|2-Pentadecanone|pentadecan-2-one|pentadecanone|2-Pentadecanone CID_61303 CHEMBL3273567 CHEBI:89254 ZINC000001850860 B2Q48J997N SCHEMBL336157 MolPort-003-938-983 CCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCC=O)C InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3 CJPNOLIZCWDHJK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000474 CID_8363 Benzyl salicylate benzyl 2-hydroxybenzoate|benzyl salicylate|benzyl-salicylate|benzyl salicylate|benzyl salycilate|Benzyl salicylate CID_8363 CHEMBL460124 CHEBI:165211 ZINC000000388079 WAO5MNK9TU SCHEMBL15573 MolPort-001-792-256 O=C(c1ccccc1O)OCc1ccccc1 O=Ccccccc6O)))))))OCcccccc6 InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 ZCTQGTTXIYCGGC-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID000475 CID_8221 Stearyl alcohol octadecan-1-ol|octadecanol|stearyl alcohol|octadecanol|Octadecanol|Stearyl alcohol|1-octadecanol|1-octa decanol|Stearyl Alcohol CID_8221 CHEMBL24640 CHEBI:32154 ZINC000008214679 2KR89I4H1Y SCHEMBL23810 MolPort-001-783-296 CCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCO InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 GLDOVTGHNKAZLK-UHFFFAOYSA-N CO IMPPAT3_PHYID000476 CID_5280435 Phytol phytol|phytol,|(e)-phytol|trans-phytol|( e)-phytol|phytol*|trans phytol|Phytol CID_5280435 CHEMBL1644111 CHEBI:17327 ZINC000003861087 MZQ4XE15TP SCHEMBL22783 MolPort-019-992-228 OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 BOTWFXYSPFMFNR-PYDDKJGSSA-N CO;C/C=C(/C)C IMPPAT3_PHYID000477 CID_80281 1-Nonadecanol 1-nonadecanol|nonadecanol|l-nonadecanol|nonadecanol*|1-Nonadecanol CID_80281 ZINC000043504481 A465X576KO SCHEMBL103937 MolPort-003-929-237 CCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCO InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3 XGFDHKJUZCCPKQ-UHFFFAOYSA-N CO IMPPAT3_PHYID000478 CID_102146496 Acalyphamide acalyphamide CID_102146496 ZINC000085559190 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(cc1)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)NCCcccccc6))O InChI=1S/C40H73NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-40(43)41-37-36-38-32-34-39(42)35-33-38/h32-35,42H,2-31,36-37H2,1H3,(H,41,43) JXEPDSRWVYTNJT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC(C)=O;cO IMPPAT3_PHYID000479 CID_10408 6,10,14-Trimethylpentadecan-2-one 6,10,14-trimethyl-pentadecan-2-one|hexahydrofarnesylacetone|6,10,14-trimethyl-2-pentadecanone|6,10,14-trimethyl-pentadecan-2-one|hexahydrofarnesyl acetone|Hexahydrofarnesyl acetone|pentadecan-2-one, 6,10,14-trimethyl|phytone(6,10,14-trimethylpentadecan-2-one)|phytone|hexahydro farnesyl acetone|2-pentadecanon,6,10,14 trimethyl|2-pentadecanone-6,10,14-trimethyl|6,10,14- trimethyl-2-pentadecanone|6,10,14-trimethyc2-pentadecanone|6,10,14-trimethyl-pentadecane-2-on|6,10,14-trimethylpentadecan-2-on|6,10,14-trimethylpentadecan-2-one (hexahydrofarnesylacetone)|6,10,14-trimetyl-2- pentadecanone|6,10,14,trimethyl-2-pentadecanone|hexa hydro farnesyl acetone|hexahydrofarnesyl aceton|hexahydrofarnesyl acetone (6)|hexahydroxyfarnesyl acetone|pentadecanone 6,10,14-trimethyl|6,10,14-Trimethylpentadecan-2-one CID_10408 CHEBI:145744 SCHEMBL716506 MolPort-001-758-493 CC(CCCC(C)C)CCCC(CCCC(=O)C)C CCCCCCC)C)))))CCCCCCCC=O)C)))))C InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3 WHWDWIHXSPCOKZ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000480 CID_67526 Cyclohexadecane cyclohexadecane CID_67526 SCHEMBL173428 C1CCCCCCCCCCCCCCC1 CCCCCCCCCCCCCCCC%16 InChI=1S/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H2 JJWIOXUMXIOXQN-UHFFFAOYSA-N C1CCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCC1 IMPPAT3_PHYID000481 CID_12534 Tricosane 12-triaconsanone|12n-tricosane|n-tricosane|tricosane|tricosane|Tricosane|Tricosane|tricosane, n|tricosane,n|n-tricosane*|tricosane*|Tricosane CID_12534 CHEBI:32934 ZINC000006920416 T166B8R1VC SCHEMBL198285 MolPort-003-928-820 CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 FIGVVZUWCLSUEI-UHFFFAOYSA-N IMPPAT3_PHYID000482 CID_12406 Pentacosane n-pentacosane|pentacosane|pentacosane|Pentacosane|Pentacosane|pentacosane, n-|pentacosane, n|pentacosane,n|n-pentacosane (c-25)|n-pentacosane*|pentacosane*|Pentacosane CID_12406 CHEBI:32938 ZINC000006920418 BON9H94Y8V SCHEMBL198343 MolPort-003-929-240 CCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3 YKNWIILGEFFOPE-UHFFFAOYSA-N IMPPAT3_PHYID000483 CID_12407 Hexacosane hexacosane|n-hexacosane|hexacosane|hexacosane, n|hexacosane*|Hexacosane CID_12407 CHEBI:32940 ZINC000006920419 0CI4OKE9VO SCHEMBL198427 MolPort-001-783-904 CCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 HMSWAIKSFDFLKN-UHFFFAOYSA-N IMPPAT3_PHYID000484 CID_11636 Heptacosane heptacosane|n-heptacosane|heptacosane|Heptacosane|heptacosane*|Heptacosane CID_11636 CHEBI:32941 ZINC000006920430 VP371W2GJS SCHEMBL198910 MolPort-003-935-594 CCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 BJQWYEJQWHSSCJ-UHFFFAOYSA-N IMPPAT3_PHYID000485 CID_283510 2-Methyltricosane 2-methyltricosane|2-methyl tricosane|tricosane, 2-methyl CID_283510 ZINC000086052449 SCHEMBL3002559 CCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C24H50/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)3/h24H,4-23H2,1-3H3 JNHSEDRFFJZMLH-UHFFFAOYSA-N IMPPAT3_PHYID000486 CID_7770 Propyl butyrate propyl butanoate|propyl butyrate CID_7770 CHEBI:89719 ZINC000002041123 CW590750SQ SCHEMBL125157 CCCOC(=O)CCC CCCOC=O)CCC InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3 HUAZGNHGCJGYNP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000487 CID_7519 Anisole anisole|anisole|anisol|Anisole CID_7519 CHEMBL278024 CHEBI:16579 ZINC000000897131 B3W693GAZH SCHEMBL1205 MolPort-000-219-450 COc1ccccc1 COcccccc6 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 RDOXTESZEPMUJZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID000488 CID_61166 Furfuryl propionate furfuryl propionate|furfuryl propanoate CID_61166 CHEBI:173660 ZINC000001668232 EY0D04ABR5 SCHEMBL151021 MolPort-003-960-098 CCC(=O)OCc1ccco1 CCC=O)OCcccco5 InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3 LGBXNZSSTFWRFS-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC(C)=O;coc IMPPAT3_PHYID000489 CID_92793 Pulegol pulegol|Pulegol CID_92793 SCHEMBL2684088 CC1CCC(=C(C)C)C(C1)O CCCCC=CC)C))CC6)O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3 JGVWYJDASSSGEK-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;CC(C)=C(C)C IMPPAT3_PHYID000490 CID_61290 Methyl citronellate methyl citronellate|Methyl citronellate|methylcitronellate CID_61290 CHEMBL3185204 CHEBI:172062 6J2YGF6EUY SCHEMBL1617378 COC(=O)CC(CCC=C(C)C)C COC=O)CCCCC=CC)C)))))C InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 ZFLPOPCZMXGUOJ-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID000491 CID_94266 Sabinyl acetate sabinyl acetate|sabinyl acetate (1)*|sabinyl acetate**|sabinylacetate CID_94266 CC(=O)OC1CC2(C(C1=C)C2)C(C)C CC=O)OCCCCC5=C))C3))CC)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3 PBWRFXQNNGSAQG-UHFFFAOYSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 COC(C)=O;C=C(C)C IMPPAT3_PHYID000492 CID_325 4-Isopropylbenzyl alcohol cumic alcohol|cumin alcohol|cuminol|cuminyl alcohol|cuminyl alcohol|p-cymen-7-ol|p-Cymen-7-ol|Cumic alcohol|Cuminol|cuminyl alcohol|Cuminyl alcohol|Cumin alcohol|Cumin alcohol|4-Isopropylbenzyl alcohol|Cuminol CID_325 CHEMBL3183500 CHEBI:27628 ZINC000000968247 V261W8XR62 SCHEMBL113930 MolPort-001-766-696 OCc1ccc(cc1)C(C)C OCcccccc6))CC)C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 OIGWAXDAPKFNCQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID000493 CID_7650 Benzyl butyrate benzyl butyrate|benzyl butanoate|benzyl butyrate CID_7650 CHEMBL3183179 CHEBI:173824 ZINC000000388080 84L0NDE31F SCHEMBL19960 MolPort-001-793-807 CCCC(=O)OCc1ccccc1 CCCC=O)OCcccccc6 InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 VONGZNXBKCOUHB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000494 CID_8467 Ethyl vanillin ethylvanillin|ethyl vanillin CID_8467 CHEMBL508676 CHEBI:48408 ZINC000002567934 YC9ST449YJ SCHEMBL30247 MolPort-000-492-568 CCOc1cc(C=O)ccc1O CCOcccC=O))ccc6O InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 CBOQJANXLMLOSS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC=O IMPPAT3_PHYID000495 CID_92139 alpha-Curcumene alpha-curcumene|α-curcumene|ar-curcumene|curcumene|curcumene, alpha|ar-curcumene*|ar-curcumene+|alpha curcumene CID_92139 CHEMBL4210821 CHEBI:62757 S24T013WOF SCHEMBL156333 CC(=CCCC(c1ccc(cc1)C)C)C CC=CCCCcccccc6))C)))))C)))))C InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 VMYXUZSZMNBRCN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C IMPPAT3_PHYID000496 CID_61985 Furfuryl octanoate furfuryl octanoate CID_61985 CHEBI:174158 ZINC000001850468 24FE04Z37C SCHEMBL2395752 MolPort-003-960-109 CCCCCCCC(=O)OCc1ccco1 CCCCCCCC=O)OCcccco5 InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3 JNIWCVWKECYDSV-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC(C)=O;coc IMPPAT3_PHYID000497 CID_12395 1-Hexadecene 1-hexadecene|cetene|hexadec-1-ene|1-Hexadecene CID_12395 CHEMBL3182381 CHEBI:77507 ZINC000059511024 97T015M2UX SCHEMBL24443 MolPort-001-787-067 CCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCC=C InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3 GQEZCXVZFLOKMC-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000498 CID_1549095 Coniferyl alcohol coniferyl alcohol|coniferyl alcohol CID_1549095 CHEMBL501870 CHEBI:17745 ZINC000012359045 E7SM92591P SCHEMBL177683 MolPort-001-785-894 OC/C=C/c1ccc(c(c1)OC)O OC/C=C/cccccc6)OC)))O InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ JMFRWRFFLBVWSI-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C;cOC;cO IMPPAT3_PHYID000499 CID_12300148 6-Epi-beta-bisabolol epi-beta-bisabolol|β-bisabolol|6-Epi-beta-bisabolol CID_12300148 SCHEMBL310456 CC(=CCC[C@@H]([C@@]1(O)CCC(=CC1)C)C)C CC=CCC[C@@H][C@@]O)CCC=CC6))C)))))C)))))C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15-/m0/s1 WTVHAMTYZJGJLJ-GJZGRUSLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID000500 CID_10225 Cadalene cadalene|cadalene|cadalene|cadalin|Cadalene CID_10225 CHEBI:89476 ZINC000002040470 49X2436USB SCHEMBL1299805 Cc1ccc2c(c1)c(ccc2C)C(C)C Ccccccc6)cccc6C))))CC)C InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 VMOJIHDTVZTGDO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID000501 CID_10659 Apiole apiol|apiole|Apiol|Apiole|parsley apiole|apiol|apiol|Apiole (parsley) CID_10659 CHEMBL1560118 CHEBI:70353 ZINC000000000048 QQ67504PXO SCHEMBL497412 MolPort-001-784-597 C=CCc1cc(OC)c2c(c1OC)OCO2 C=CCcccOC))ccc6OC)))OCO5 InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 QQRSPHJOOXUALR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;cOC;c1cOCO1 IMPPAT3_PHYID000502 CID_442343 Levomenol alpha-bisabolol|(-)-α-bisabolol|alpha bisabolol (-)|alpha bisabolol|alpha-bisabolol|alpha-bisabolol*|levomenol|α- bisabolol|α-bisabolol CID_442343 CHEMBL1096927 CHEBI:125 ZINC000001849759 24WE03BX2T SCHEMBL24989 MolPort-006-123-991 CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C CC=CCC[C@@][C@H]CCC=CC6))C)))))O)C)))))C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 RGZSQWQPBWRIAQ-CABCVRRESA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID000503 CID_10466745 Oplopanone oplopanone|oplopanone|Oplopanone|Oplopanone|Oplopanone CID_10466745 CHEMBL4097977 ZINC000038918836 MolPort-035-706-179 CC([C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O)C CC[C@@H]CC[C@@][C@H][C@H]6[C@H]CC5))C=O)C)))))C)O)))))C InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 WLXJHVQYKOJBBN-NJVJYBDUSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC(C)=O;CO IMPPAT3_PHYID000504 CID_49787014 3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile acalyphine CID_49787014 CHEBI:2372 ZINC000004097523 OC[C@H]1O[C@@H](O[C@]2(C#N)C(=CC(=O)N([C@H]2O)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=CC=O)N[C@H]6O))C))))OC)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1 QZRKNNXRNBTODR-JKTRLFLGSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(OC2CCCCO2)CN1 O=C1C=CC(OC2CCCCO2)CN1 CO;CO[C@@H](C)OC;CC#N;COC1=CC(=O)N(C)[C@@H](O)C1 IMPPAT3_PHYID000505 CID_3034034 Quinine Quinine|quinine CID_3034034 CHEMBL170 CHEBI:15854 ZINC000003831404 A7V27PHC7A SCHEMBL27031 MolPort-000-146-082 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O C=C[C@H]CNCC[C@H]6C[C@H]6[C@@H]cccncc6ccOC))cc6))))))))))O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 LOUPRKONTZGTKE-WZBLMQSHSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 C=CC;CN(C)C;cnc;cOC;CO IMPPAT3_PHYID000506 CID_13220 2,2,6,6-Tetramethyl-4-piperidone triacetonamine CID_13220 CHEMBL117614 ZINC000001747064 2K4430S3XP SCHEMBL38953 MolPort-000-141-505 O=C1CC(C)(C)NC(C1)(C)C O=CCCC)C)NCC6)C)C InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 JWUXJYZVKZKLTJ-UHFFFAOYSA-N CC1CCCCC1 OC1CCNCC1 O=C1CCNCC1 CC(=O)C;CNC IMPPAT3_PHYID000507 CID_4650 1,4-Benzoquinone 1,4-benzoquinone|benzoquinones|p-benzoquinone|para-benzoquinone|quinone|p-Benzoquinone|benzoquinone|quinones|benzoquinone, 1,4|1,4-Benzoquinone|Quinone CID_4650 CHEMBL8320 CHEBI:16509 ZINC000000895247 3T006GV98U SCHEMBL18103 MolPort-001-760-607 O=C1C=CC(=O)C=C1 O=CC=CC=O)C=C6 InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H AZQWKYJCGOJGHM-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 O=C1C=CC(=O)C=C1 IMPPAT3_PHYID000508 CID_6773 2-Methylanthraquinone 2-methyl-anthraquinone|2-methyl-anthraquinone (tectoquinone)|2-methylanthraquinone|tectoquinone|2-methyl-anthraquinone|2-methylanthraquinone|Tectoquinone CID_6773 CHEMBL21745 CHEBI:9427 ZINC000003845299 Q9P233HWAJ SCHEMBL36822 MolPort-001-770-304 Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 Ccccccc6)C=O)ccC6=O))cccc6 InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 NJWGQARXZDRHCD-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c IMPPAT3_PHYID000509 CID_185904 Aurantiamide aurantiamide|aurantiamide CID_185904 CHEMBL475827 ZINC000006096537 SCHEMBL4372161 MolPort-035-705-667 OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1 OC[C@@H]NC=O)[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))))Ccccccc6 InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 KSVKECXWDNCRTM-GOTSBHOMSA-N CC(CC(CC1CCCCC1)C(C)CCCC1CCCCC1)C1CCCCC1 OC(NC(CC1CCCCC1)C(O)NCCC1CCCCC1)C1CCCCC1 O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccccc1 CO;CNC(C)=O;cC(=O)NC IMPPAT3_PHYID000510 CID_10026486 Asperglaucide asperglaucide|aurantiamide acetate|aurantiamide acetate|asperglaucide CID_10026486 CHEMBL4071910 ZINC000013374325 SCHEMBL4357298 MolPort-035-705-645 CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1 CC=O)OC[C@@H]NC=O)[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))))Ccccccc6 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1 VZPAURMDJZOGHU-DQEYMECFSA-N CC(CC(CC1CCCCC1)C(C)CCCC1CCCCC1)C1CCCCC1 OC(NC(CC1CCCCC1)C(O)NCCC1CCCCC1)C1CCCCC1 O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccccc1 COC(C)=O;CNC(C)=O;cC(=O)NC IMPPAT3_PHYID000511 CID_11439 Succinimide succinimide|Succinimide CID_11439 CHEMBL275661 CHEBI:9307 ZINC000005133396 10X90O3503 SCHEMBL774 MolPort-000-872-027 O=C1CCC(=O)N1 O=CCCC=O)N5 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) KZNICNPSHKQLFF-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)N1 O=C1CCC(=O)N1 O=C1CCC(=O)N1 IMPPAT3_PHYID000512 CID_33005 Calcium oxalate calcium oxalate|calcium-oxalate|calcium-oxide CID_33005 CHEMBL3184709 CHEBI:60579 2612HC57YE SCHEMBL43709 [O-]C(=O)C(=O)[O-].[Ca+2] [O-]C=O)C=O)[O-].[Ca+2] InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 QXDMQSPYEZFLGF-UHFFFAOYSA-L O=C([O-])C(=O)[O-];[Ca+2] IMPPAT3_PHYID000513 CID_1107 Sterol sterol CID_1107 SCHEMBL4544647 OC1CCC2C(C1)CCC1C2CCC2C1CCC2 OCCCCCC6)CCCC6CCCC6CCC5 InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2 FPXSXMFOYWRHDX-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID000514 CID_5281607 Chrysin chrysin|chrysin CID_5281607 CHEMBL117 CHEBI:75095 ZINC000003872070 3CN01F5ZJ5 SCHEMBL44474 MolPort-001-742-013 Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 OcccO)ccc6)occc6=O)))cccccc6 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000515 CID_5281616 Galangin 3,5,7-trihydroxyflavone|galangin|Galangin CID_5281616 CHEMBL309490 CHEBI:5262 ZINC000000120273 142FWE6ECS SCHEMBL117225 MolPort-001-740-694 Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 OcccO)ccc6)occc6=O))O))cccccc6 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID000516 CID_151108 L-Quebrachitol l-2-o-methyl-chiro-inositol(l-quebrachitol)|l-quebrachitol|monomethylether of inositol(quebrachitol)|quebrachitol|(-)quebrachitol|(-)quebrachitol[(-)2-o-methylchiroinositol] CID_151108 CHEBI:170050 ZINC000004097492 COC1[C@H](O)[C@@H](O)C([C@@H]([C@H]1O)O)O COC[C@H]O)[C@@H]O)C[C@@H][C@H]6O))O))O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1 DSCFFEYYQKSRSV-MBXCVVGISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID000517 CID_86025299 Flavidinin flavidinin|Flavidinin CID_86025299 ZINC000105931569 MolPort-039-338-580 COc1cc2CCc3c4-c2c(c1)COc4cc(c3)O COcccCCcc-c6cc%10)COc6ccc%10)O InChI=1S/C16H14O3/c1-18-13-5-10-3-2-9-4-12(17)7-14-16(9)15(10)11(6-13)8-19-14/h4-7,17H,2-3,8H2,1H3 AWAUZUFYBCBHAO-UHFFFAOYSA-N C1CC2CCC3CCCC4CCC(C1)C2C34 C1CC2CCC3CCCC4OCC(C1)C2C34 c1cc2c3c(c1)COc1cccc(c1-3)CC2 cOC;cO IMPPAT3_PHYID000518 CID_158594 Flavidin flavidin|Flavidin CID_158594 CHEBI:5072 ZINC000000899129 SCHEMBL12073006 Oc1cc2CCc3c4-c2c(c1)OCc4cc(c3)O OcccCCcc-c6cc%10)OCc6ccc%10)O InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2 QMOLHJKSZMURCV-UHFFFAOYSA-N C1CC2CCC3CCCC4CCC(C1)C2C34 C1CC2CCC3CCCC4OCC(C1)C2C34 c1cc2c3c(c1)COc1cccc(c1-3)CC2 cO;cOC IMPPAT3_PHYID000519 CID_160921 Nevadensin nevadensin|nevadensin a|Nevadensin|Nevadensin A CID_160921 CHEMBL312073 CHEBI:7545 ZINC000000898952 SCHEMBL2178589 MolPort-021-804-611 COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O COcccccc6))ccc=O)cco6)cOC))ccc6O))OC)))O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3 KRFBMPVGAYGGJE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID000520 CID_161271 Salvigenin salvigenin|5-hydroxy-6,7,4'-trimethoxyflavone (salvigenin)|5-hydroxy-6,7,4'-trimethoxyflavone (salvigenin)|Salvigenin|Flavone, 5-Hydroxy-4',6,7-trimethoxy|Flavone, 5-hydroxy-6,7,4'-trimethoxy|salvigenin(5-hydroxy-6,7,4'-trimethoxyflavone)|salvigenine (5-hydroxy-6,7,4'-trimethoxyflavone) CID_161271 CHEMBL376644 ZINC000002561268 SCHEMBL1427018 MolPort-035-705-973 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC COcccccc6))ccc=O)cco6)cccc6O))OC)))OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3 QCDYOIZVELGOLZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID000521 CID_21593573 Acanthospermal B acanthospermal b|acanthospermol-b|acanthospermal B CID_21593573 CCC(C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C=O)C CCCC=O)O[C@@H][C@@H]OC=O)C)))/C=C\CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/CO))))))/C=O)))))))C InChI=1S/C22H28O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,11-12,17-20,23H,3,5-7,10H2,1-2,4H3/b15-9-,16-8-/t12?,17-,18+,19+,20+/m1/s1 YRUNQVZUGKDPML-OPGLVATHSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CC(=O)OC;C/C=C(/C=O)C;C/C(C)=C/C;C=C1CCOC1=O;CO IMPPAT3_PHYID000522 CID_441552 1-Tridecene-3,5,7,9,11-pentayne 1-tridecene-3,5,7,9,11-pentayne|1-tridencene-3,5,7,9,11-pentayne|pentaynene|tridec-1-ene-3,5,7,9,11-pentayne|tridecapentaynene|Tridec-1-ene-3,5,7,9,11-pentayne|1-tridecen-3,5,7,9,11-pentayne CID_441552 CHEBI:9699 0W1JQG9623 SCHEMBL9489550 C=CC#CC#CC#CC#CC#CC C=CC#CC#CC#CC#CC#CC InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3 KKBHBCOJHHCOCL-UHFFFAOYSA-N C=CC#CC#CC#CC#CC#CC IMPPAT3_PHYID000523 CID_6450812 beta-Gurjunene beta-gurjunene|beta-Gurjunene|Gurjunene,beta-|Gurjunene.beta-|β-gurjunene|gurjunene, beta|beta-gurjunene|β- gurjunene|beta-Gurjunene CID_6450812 CHEBI:80940 SCHEMBL3438791 C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C C[C@@H]CC[C@@H][C@H][C@H][C@@H]7CCC5=C))))))C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 IRCZVRWQUNZGSH-DKTYCGPESA-N CC1CCC2CCCC3CC3C12 CC1CCC2CCCC3CC3C12 C=C1CCC2CCCC3CC3C12 C=C(C)C IMPPAT3_PHYID000524 CID_42608158 Allo-Aromadendrene alloaromadendrene|allo -aromadendrene|allo- aromadendrene|allo-aromadendrene*|a//o-aromadendrene|aromadendrene allo|aromadendrene, allo|allo-aromdendrene|allo-arornadendrene|alloaromadendren|alloaromadendrène|allo-aromadendrene CID_42608158 CHEBI:166670 C[C@@H]1CC[C@H]2[C@@H]1C1C(C1(C)C)CCC2=C C[C@@H]CC[C@H][C@@H]5CCC3C)C))CCC7=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12?,13-,14?/m1/s1 ITYNGVSTWVVPIC-LRUBOHGLSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C IMPPAT3_PHYID000525 CID_13894537 Bicyclogermacrene bicyclogermacrene|Bicyclogermacrene|bicyclogermacrene|biclyclogermacrene|bicyclo-germacrene|bicyclogermacrene*|biciclogermacrene|biciclogernacrene|bicyclogemacrene|bicyclogermacranes|bicyclogermacrène|bicyclogermcrene|bicyclogerrnacrene|bicylcogermacrene|biyclogermacrene|bycyclogermacrene|Bicyclogermacrene CID_13894537 CHEMBL509566 CHEBI:63709 C/C/1=C\CC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C C/C=C\CC/C=C/[C@H][C@@H]CC\%10))C3C)C)))))/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 VPDZRSSKICPUEY-JEPMYXAXSA-N C1CCCCC2CC2CCC1 C1CCCCC2CC2CCC1 C1=CCCC2CC2C=CCC1 C/C=C(\C)C;C/C(C)=C/C IMPPAT3_PHYID000526 CID_10104370 beta-Bisabolene (+)-beta-bisabolene|beta bisabolene|beta-bisabolene|beta-bisabolene|beta-Bisabolene|β-bisabolene|β -bisabolene|bisabolene, beta|beta-bisabolene|beta-bisabolene*|β- bisabolene|β-bisabolen|β-bisabolene*|beta-Bisabolene CID_10104370 CHEMBL1077088 CHEBI:49263 ZINC000001846611 S19BRC22QA SCHEMBL83912 CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C CC=CCCC=C)[C@H]CCC=CC6))C)))))))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1 XZRVRYFILCSYSP-OAHLLOKOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID000527 CID_91747928 Caryophylladienol caryophylladienol CID_91747928 C=C1CCC2C(C(=C)CC(C1)O)CC2(C)C C=CCCCCC=C)CCC9)O))))CC4C)C InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h12-14,16H,1-2,5-9H2,3-4H3 ASLIKDGYUZGYOV-UHFFFAOYSA-N CC1CCCC(C)C2CCC2CC1 CC1CCCC(C)C2CCC2CC1 C=C1CCCC(=C)C2CCC2CC1 C=C(C)C;CO IMPPAT3_PHYID000528 CID_117301 Bisabolol oxide B alpha-bisabolol-oxide-b|bisabolol oxide b|alpha-bisabolol oxide B|α-bisabolol oxide b|alpha bisabolol oxide b|bisabolol oxide ii|α- -bisabolol oxide-b|alpha-Bisabolol oxide B|bisabolol oxide B CID_117301,CID_6432283 CHEBI:80720 SCHEMBL10865738 CC1=CCC(CC1)C1(C)CCC(O1)C(O)(C)C CC=CCCCC6))CC)CCCO5)CO)C)C InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3 RKBAYVATPNYHLW-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCO2)CC1 C1=CCC(C2CCCO2)CC1 CC=C(C)C;COC;CO IMPPAT3_PHYID000529 CID_442503 Acanthicifoline acanthicifoline|1-methyl-1,2,3,4-tetrahydro-5-methoxy-2,7-naphthyridin-3-one (acanthicifoline)|1-methyl-1,2,3,4-tetrahydro-5-methoxy-2,7-naphthyridin-3-one (acanthicifoline) CID_442503 CHEBI:2374 COc1cncc2c1CC(=O)NC2C COccnccc6CC=O)NC6C InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13) JSJALGZAHYXCKU-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CC2CCNCC2CN1 O=C1Cc2ccncc2CN1 cOC;cnc;CNC(=O)C IMPPAT3_PHYID000530 CID_12912214 Apigenin-7-o-glucuronide apigenin 7-o-glucuronide|apigenin-7-o-glucuronide|apigenin-7-O-glucuronide CID_12912214 ZINC000039339318 OC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 JBFOLLJCGUCDQP-UNJWAJPSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID000531 CID_6043 2-Benzoxazolinone 2-benzoxazolinone|2(3)-benzoxazolinone|benzoxazolin-2-one|benzoxazolinones|benzoxazolone|benzoxazoline-2-one|benzoxazolone|benzoxazolinone CID_6043 CHEMBL280323 CHEBI:145233 ZINC000008801890 3X996Q809V SCHEMBL19555 MolPort-006-110-139 O=c1oc2c([nH]1)cccc2 O=cocc[nH]5)cccc6 InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) ASSKVPFEZFQQNQ-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1NC2CCCCC2O1 O=c1[nH]c2ccccc2o1 c=O;coc;c[nH]c IMPPAT3_PHYID000532 CID_6602508 Stigmasterol glucoside stigmasterol glucoside|Stigmasterol Glucoside|stigmasterol 3-o-beta-d-glucopyranoside|stigmasterol-3-o-β-d-glucopyranoside CID_6602508 CHEMBL447335 CHEBI:68383 ZINC000049833002 MolPort-023-220-690 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 VWDLOXMZIGUBKM-AUGXRQBFSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;C/C=C/C;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID000533 CID_441837 Schottenol stigmast-7-en-3beta-ol|Stigmast-7-en-3beta-ol|stigmast-7-en-3β-ol|schottenol|3-beta-7-stigmastenol|stigmast-7-en-3 beta-ol|Schottenol CID_441837 CHEBI:9049 ZINC000004097823 11L60JD672 SCHEMBL3843445 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21?,22+,23+,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-WJZNMZDTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID000534 CID_5281326 Fucosterol 24-ethylidene-cholesterol|28-isofucosterol|29-isofucosterol|5-avenasterol|isofucosterol|28-isofucosterol|Isofucosterol|δ5-avenasterol|24- ethylidenecholesterol|24- ethylidenecholesterol|δ5-avenasterol (29-isofucosterol)|28-iso fucosterol|28-iso-fucosterol CID_5281326 CHEMBL1836654 CHEBI:28604 ZINC000004097812 S4UL5AI3R2 SCHEMBL597641 MolPort-023-331-232 C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C/C=C\CC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 OSELKOCHBMDKEJ-WGMIZEQOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID000535 CID_7762 Ethyl butyrate ethyl butanoate|ethyl butyrate|ethyl-butyrate|ethylbutyrate|butyric acid ethyl ester CID_7762 CHEMBL44800 CHEBI:88764 ZINC000000404390 UFD2LZ005D SCHEMBL6115 MolPort-001-783-797 CCCC(=O)OCC CCCC=O)OCC InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 OBNCKNCVKJNDBV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000536 CID_5281168 2-Hexenal (e)-2-hexenal|2-hexenal|a-beta-hexenal|hexenal|trans-2-hexenal|trans-hex-2-enal|2-hexenal|(E)-2-hexenal|2-hexen-1-al|e-2-hexenal|(e)-hex-2-enal|(e) -hex-2-enal|( e )-hex-2-enal|(e)-2- hexenal|(e)-2-hexenai|(e)-2-hexenale|(e)-hex-2-en-1-al|(e)–2–hexenal|2-(e)-hexenal|2-hexena|2-hexenal (e)|2-hexenal,€|2e-hexenal|2-Hexenal CID_5281168 CHEMBL2228570 CHEBI:28913 ZINC000001531148 69JX3AIR1I SCHEMBL29822 MolPort-001-769-762 CCC/C=C/C=O CCC/C=C/C=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ MBDOYVRWFFCFHM-SNAWJCMRSA-N C/C=C/C=O IMPPAT3_PHYID000537 CID_5281167 cis-3-Hexen-1-ol (z)-3-hexen-1-ol|(z)-3-hexenol|3-hexen-1-ol|cis-3-hexen-1-ol|cis-3-hexenol|cis-s-3-hexen-1-ol|3-hexenol|(Z)-3-hexen-1-ol|(Z)-3-Hexen-1-ol|(Z)-3-hexenol|(Z),3-hexenol|(Z)-3-Hexenol|(z)-hex-3-en-1-ol|hex-3-en-1-ol|hex-3-en-1-ol, (z)-|hexenol,cis-3-|cis-3 hexenol|cis-hex-3-en- 1-01|cis-hex-3-en-1-01|cis-hex-3en-1-01|(2)-3-hexenoi|(z)- 3- hexenol|(z)-3-hexen-1-olc|(z)-3-hexen-l-o1|(z)-3-hexen-l-ol|(z)-3-hexenai|(z)-3-hexenoi|(z)-3hexenol|cis-3-hexanol|cis-3-hexen-1-ol d|leaf alcohol|cis-3-Hexen-1-ol CID_5281167 CHEMBL2251452 CHEBI:28857 ZINC000004658605 V14F8G75P4 SCHEMBL112920 MolPort-002-501-624 OCC/C=C\CC OCC/C=C\CC InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- UFLHIIWVXFIJGU-ARJAWSKDSA-N CO;C/C=C\C IMPPAT3_PHYID000538 CID_11529 Butyl propionate butyl propanoate|butyl propionate CID_11529 CHEMBL3561586 CHEBI:89831 ZINC000001586746 2NXC4AK99E SCHEMBL26794 CCCCOC(=O)CC CCCCOC=O)CC InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3 BTMVHUNTONAYDX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000539 CID_246728 3-Octanone (+)-octan-3-one|3-octanone|ethyl n-amylketone|3-octanone|3-Octanone|octan-3- one|octan-3-one|3-Octanone CID_246728 CHEMBL2269087 CHEBI:80946 ZINC000001690036 79173B4107 SCHEMBL5593 MolPort-001-769-802 CCCCCC(=O)CC CCCCCC=O)CC InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 RHLVCLIPMVJYKS-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000540 CID_11505 4-Methylbenzyl alcohol p-methylbenzyl alcohol CID_11505 CHEMBL90100 CHEBI:1895 ZINC000000896402 EXZ915A627 SCHEMBL3337 MolPort-001-780-007 OCc1ccc(cc1)C OCcccccc6))C InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 KMTDMTZBNYGUNX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID000541 CID_5281553 (E)-beta-ocimene beta-ocimene|ocimene-beta|β-ocimene|(e)-beta-ocimene|(e)-beta-ocimene(trans-beta-ocimene)|ocimene|ocimene,(e)beta-|ocimene trans-beta-|trans-beta-ocimene|trans-beta-ocimene (e)-beta-ocimene)|trans-beta-ocimene [(e)-beta-ocimene]|trans-β-ocimene|(e )-β -ocimene|(e )-β-ocimene|(e)-β -ocimene|(e)- β -ocimene (trans-ocimene)|ocemene|ocimene, beta trans|ocimene, beta, trans|ocimene'|rruns-β-ocimene|trans-b-ocimene|trans- β -ocimene|trans- β-ocimene|trans‐β‐ocimene|trans-β-ocimine|trans-β -ocinene|trans-β-ocirnene|trans-β-ocmene|trans-β-pocimene|-eβ-ocimene|(e bocimene|(e) -β-ocimene|(e) β-ocimene|(e) -ocimene|(e)- b ocimene|(e)-b-ocimene4|(e)-p-ocirnene|(e)-pocimene|(e)-ß-ocimene|(e)-þ-ocimene|(e)-β- -ocimene|(e)-β- ocimene|(e)-β- ocirnene|(e)-β- ocmene|(e)-β--ocimene|(e)-β-ocimene+|(e)-β-ociβ-ene|(e)-β-wimene|(e)β-ocimene|41(e)-β-ocimene|beta-ocimene|e-β-ocymene|e,β-ocimene|e)-β-ocimene|trans-(β)-ocimene|trans-β -ocimene|trans-β- ocimene|trans-- ocimene|transβ-ocimene|β-e-ocimene|β-ocimene (e)|β-ocimene*|(e)-β-ocimene|trans-ocimene|beta-OCIMENE, (3E)- CID_5281553 CHEMBL2228374 CHEBI:64280 ZINC000001531618 38BQ4UYY06 SCHEMBL23589 MolPort-001-797-395 C=C/C(=C/CC=C(C)C)/C C=C/C=C/CC=CC)C)))))/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ IHPKGUQCSIINRJ-CSKARUKUSA-N C=C/C(C)=C/C;CC=C(C)C IMPPAT3_PHYID000542 CID_7150 Methyl benzoate methyl benzoate|methyl-benzoate|methylbenzoate|methyl benzoate|Methyl benzoate|Methylbenzoate|methyl benzoate*|Methyl benzoate CID_7150 CHEMBL16435 CHEBI:72775 ZINC000000156868 6618K1VJ9T SCHEMBL7200 MolPort-001-783-861 COC(=O)c1ccccc1 COC=O)cccccc6 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 QPJVMBTYPHYUOC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID000543 CID_7165 Ethyl benzoate ethyl benzoate|ethyl benzoate|Ethyl benzoate|ethyl benzoate|Ethyl benzoate|ethyl benzoate*|Ethyl benzoate CID_7165 CHEMBL510714 CHEBI:156074 ZINC000000404389 J115BRJ15H SCHEMBL55674 MolPort-001-783-862 CCOC(=O)c1ccccc1 CCOC=O)cccccc6 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID000544 CID_5367706 cis-3-Hexenyl benzoate (z)-3-hexenyl-benzoate|3-hexenyl-benzoate|cis-3-hexenyl benzoate|cis-3-hexenyl-benzoate|cis-3-hexenylbenzoate|cis-hexenyl-benzoate|(Z)-3-hexenyl benzoate|(Z)-3-Hexenyl benzoate|Cis-3-hexenylbenzoate|(z)-3-hexenyl butyrate|cis-hex-3-enyl benzoate|cis-hexenyl-3-benzoate|(z )-3-hexenyl benzoate|(z)-3-hexenylbenzoate|(z)-3-hexyl benzoate|3-(z)-hexenyl benzoate|cis-3-Hexenyl benzoate CID_5367706 CHEMBL3182851 CHEBI:156235 ZINC000012402005 P4871S0YA9 SCHEMBL130434 MolPort-003-960-155 CC/C=C\CCOC(=O)c1ccccc1 CC/C=C\CCOC=O)cccccc6 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3- BCOXBEHFBZOJJZ-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;cC(=O)OC IMPPAT3_PHYID000545 CID_8163 2-Undecanone 2-undecanon|2-undecanone|methyl nonyl ketone|methyl-n-nonyl-ketone|methylnonylketone|undecan-2-one|2-undecanone|2-Undecanone|undecanone|2-undecanone|Methyl nonyl ketone|Undecan-2-one|methylnonyl ketone|2-undecanon|me-nonyl ketone|undecanone-2|2-undecanone c|2-Undecanone CID_8163 CHEMBL1236582 CHEBI:17700 ZINC000001529305 YV5DSO8CY9 SCHEMBL117635 MolPort-003-933-723 CCCCCCCCCC(=O)C CCCCCCCCCC=O)C InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 KYWIYKKSMDLRDC-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000546 CID_5365910 Methyl geranate methyl geranate|methyl geranate|Methyl geranate|Methyl geranate|(e)-methyl geranate|methylgeranate|methyl geraneate|methyl geraniate|methyl geranoate|Methyl geranate CID_5365910 CHEBI:166666 ZINC000002003763 26YR95MGP2 SCHEMBL115233 COC(=O)/C=C(/CCC=C(C)C)\C COC=O)/C=C/CCC=CC)C)))))\C InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ ACOBBFVLNKYODD-CSKARUKUSA-N COC(=O)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000547 CID_8499 Methyl 4-methoxybenzoate methyl p-methoxybenzoate|methyl anisate|methyl p-anisate CID_8499 CHEMBL1762668 CHEBI:86903 ZINC000000087933 2MFL7873W9 SCHEMBL231243 MolPort-000-690-489 COc1ccc(cc1)C(=O)OC COcccccc6))C=O)OC InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 DDIZAANNODHTRB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID000548 CID_5352543 cis-3-Hexenyl hexanoate (z )-3-hexenyl hexanoate|(z)-3-hexenyl hexanoate|(z)-3-hexenyi hexanoate|(z)-3-hexenylsohexanoate CID_5352543 CHEMBL3187552 CHEBI:171813 ZINC000014438721 UYX8RFU917 SCHEMBL310613 MolPort-003-960-112 CCCCCC(=O)OCC/C=C\CC CCCCCC=O)OCC/C=C\CC InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5- RGACQXBDYBCJCY-ALCCZGGFSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID000549 CID_101607926 (1S,2S,6S,7R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene alpha-ylangene|ylangene, alpha|alpha-ylangene|alpha-ylangene*|aylangene|α- ylangene|α-ylangene CID_101607926 ZINC000100899689 CC([C@H]1CC[C@]2([C@@H]3[C@@H]1[C@H]2C(=CC3)C)C)C CC[C@H]CC[C@][C@@H][C@@H]6[C@H]4C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 VLXDPFLIRFYIME-KHMAMNHCSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C IMPPAT3_PHYID000550 CID_28481 Calarene Calarene|calarene|calarene|Calarene (9-aristolene,(25%), β-gurjunene, 75%)|calarene (9-aristolene,(25%), β-gurjunene, 75%)|calarene|calarene (= -gurjunene)|calarene (=β-gurjunene)|calarene (syn. β-gurjunene)|calarene*|β-gurjunene (= calarene)|β-gurjunene =1(10)-aristolene* CID_28481 CC1CCC=C2C1(C)C1C(C1(C)C)CC2 CCCCC=CC6C)CCC3C)C))CC6 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3 MBIPADCEHSKJDQ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCC3CC3C2CCC1 CC=C(C)C IMPPAT3_PHYID000551 CID_12312615 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl- α-maaliene|1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl- CID_12312615 CC1=CCCC2(C1C1C(C1(C)C)CC2)C CC=CCCCC6CCC3C)C))CC6)))))C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h6,11-13H,5,7-9H2,1-4H3 OULROVQTHHSDPX-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=CC2C(CC1)CCC1CC12 CC=C(C)C IMPPAT3_PHYID000552 CID_12306047 alpha-Muurolene alpha muurolene|alpha-muurolene|alpha-Muurolene|α-muurolene|muurolene, alpha-|muurolene, alpha|muurolene|a-muurolene|alpha-muurolene|amuurolene|α-muu rolene|α-muulroene|α-muurolene*|alpha-Muurolene|Alpha-muurolene, (-)- CID_12306047 CHEBI:64797 SCHEMBL193052 CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C CC=C[C@@H][C@H]CC6))C=CC[C@H]6CC)C)))))C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 QMAYBMKBYCGXDH-ZNMIVQPWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C)C;CC(=CC)C IMPPAT3_PHYID000553 CID_9855795 Valencene valencene|valencene|Valencene|Valencene|(+)-valencene|valancene|Valencene CID_9855795 CHEMBL3186909 CHEBI:61700 ZINC000001734352 96H21P91IG SCHEMBL53289 MolPort-002-507-184 CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C CC=C)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 QEBNYNLSCGVZOH-NFAWXSAZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000554 CID_11276107 Cubebol cubeb-camphor|cubebol|Cubebol|cubebol*|cubedol|Cubebol CID_11276107 CHEBI:63446 ZINC000034632983 9C9ZTS2B3U SCHEMBL246610 CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2[C@@](C)(O)CC3)C)C CC[C@@H]CC[C@H][C@][C@H]6[C@H]3[C@@]C)O)CC6))))))C)))))C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 KONGRWVLXLWGDV-BYGOPZEFSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 CO IMPPAT3_PHYID000555 CID_10910653 Viridiflorene ledene|ledene|viridiflorene|Ledene|leden|(+)-ledene|viridi ̄orene|viridiflorene|(+)-leden|ledene (=viridiflorene)|Viridiflorene CID_10910653 CHEBI:63444 ZINC000057989172 236ZZ41F70 SCHEMBL61032 C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C[C@@H]CCC=CC)CC[C@@H][C@H][C@H]%107)C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 WGTRJVCFDUCKCM-FMKGYKFTSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2CCCC2C2CC2CC1 CC(=C(C)C)C IMPPAT3_PHYID000556 CID_10726905 (-)-7-Epi-alpha-selinene 7-epi-alpha-selinene|7-epi-alpha-Selinene|7-epi-a-selinene|7-epi- α-selinene|7-epi-α-selinene|7-epi- α -selinene|7-epi-α -selinene|selinene (7-epi-alpha)|(-)-7-Epi-alpha-selinene CID_10726905 CHEBI:62224 ZINC000071404509 SCHEMBL17627664 CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C CC=CCC[C@][C@H]6C[C@H]CC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 OZQAPQSEYFAMCY-SOUVJXGZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID000557 CID_10657 beta-Cadinene (-)-cadinene|cadina-39-diene|beta-cadinene|beta-Cadinene|beta-cadinene|β-cadinene|/3-cadinene|cadinene, beta|beta-cadinene|cadina-3,9-dinene|ß-cadinene|β- cadinene|β-cadin ene|beta-Cadinene CID_10657 CHEMBL3120653 CHEBI:27723 ZINC000008234281 Z07LA0GY4J SCHEMBL567918 CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C CC=CC[C@@H][C@@H]C6)[C@@H]CC=C6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 USDOQCCMRDNVAH-KKUMJFAQSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CC=CCC2CC1 CC=C(C)C IMPPAT3_PHYID000558 CID_6427091 Cadina-1,4-diene cadina-1,4-diene|Cadina-1,4-diene|(cadin-1,4-diene)|cadina- 1 ,4-diene|cadina-1-4-diene|cadina-1,4-diene*|cadinα- 1.4-diene|cadinα-1,4-diene*|cis-cadine-1,4-diene|Cadina-1,4-diene CID_6427091 CC1=CC2C(=CC1)[C@@H](C)CCC2C(C)C CC=CCC=CC6))[C@@H]C)CCC6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1 JUQGWBAOQUBVFP-OPFPJEHXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=C(C)C IMPPAT3_PHYID000559 CID_101417765 5-Aromadendranol aromadendran-5-ol CID_101417765 CC1CCC2C(C3(C1CCC3C)O)C2(C)C CCCCCCCC7CCC5C)))))O))C3C)C InChI=1S/C15H26O/c1-9-5-7-12-13(14(12,3)4)15(16)10(2)6-8-11(9)15/h9-13,16H,5-8H2,1-4H3 OHFMYRJCMYNZKO-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000560 CID_243678 2-Heptanol, benzoate 2-heptyl-benzoate|2-heptyl benzoate CID_243678 SCHEMBL6546118 CCCCCC(OC(=O)c1ccccc1)C CCCCCCOC=O)cccccc6))))))))C InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3 WMGISUKBJZWCDP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID000561 CID_10944069 Maalialcohol maaliol|maaliol|Maaliol|Maaliol|Maalialcohol CID_10944069 ZINC000033832364 C[C@]1(O)CCC[C@@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC2)C C[C@]O)CCC[C@@][C@@H]6[C@H][C@H]C3C)C))CC6)))))C InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1 CJRKEDMYNFITCQ-MUGBGTHKSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 CO IMPPAT3_PHYID000562 CID_9794494 (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol palustrol|(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol CID_9794494 ZINC000033961971 MolPort-039-338-383 C[C@@H]1CC[C@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C)O C[C@@H]CC[C@][C@@H]5[C@H][C@H]C3C)C))CC[C@@H]7C)))))))O InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,15+/m1/s1 QWRTXOOFEHOROQ-BFWDZPHWSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000563 CID_12304985 (-)-Globulol (-)-globulol|(-) globulol|globulol c|globulol*|globulolol|globulol|Globulol CID_12304985 CHEMBL2171207 CHEBI:167415 ZINC000005528095 G66H9XM0JK SCHEMBL60792 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O C[C@@H]CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CC[C@@]7C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1 AYXPYQRXGNDJFU-QTPLKFIXSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000564 CID_91747362 2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol cubeban-11-ol CID_91747362 CC1CCC23C1C2C(CC[C@H]3C)C(O)(C)C CCCCCC5C3CCC[C@H]7C))))CO)C)C InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9?,10-,11?,12?,13?,15?/m1/s1 UDKJLEWHLZPFOR-TZHGLVCPSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 CO IMPPAT3_PHYID000565 CID_527256 Rosifoliol rosifoliol|Rosifoliol|Rosifoliol|Rosifoliol CID_527256 CC1CCCC2(C1=CC(CC2)C(O)(C)C)C CCCCCCC6=CCCC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3 SRHDLIDOZXPROB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;CC=C(C)C IMPPAT3_PHYID000566 CID_92812 Ledol ledol|ledol* CID_92812 CHEMBL4525000 CHEBI:6401 SCHEMBL2196676 C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O C[C@@H]CC[C@H][C@@H]5[C@H][C@H]C3C)C))CC[C@@]7C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1 AYXPYQRXGNDJFU-AOWZIMASSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID000567 CID_91457 beta-Eudesmol b-eudesmol|beta cudesmol|beta eudesmol|beta-eudesmol|pterocarpodiolone-beta-eudesmol|beta-eudesmol|beta-Eudesmol|b-Eudesmol|Eudesmol, beta-|Eudesmol,β-|β-eudesmol|b-eudesmol|eudesmol, beta|§-eudesmol|beta-eudesmol|eudesm-4(14)-en-11-ol|β- eudesmol|β-eudesmoi|β-eudesmol*|beta-EUDESMOL CID_91457 CHEMBL88244 CHEBI:10417 ZINC000004098262 6R61524P48 SCHEMBL310604 MolPort-003-927-230 C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C C=CCCC[C@][C@H]6C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 BOPIMTNSYWYZOC-VNHYZAJKSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C;CO IMPPAT3_PHYID000568 CID_102303030 (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol isospathulenol|iso-spathulenol|Isospathulenol CID_102303030 CHEBI:167423 ZINC000059586835 CC1=C2CC[C@]([C@H]2[C@H]2[C@@H](CC1)C2(C)C)(C)O CC=CCC[C@][C@H]5[C@H][C@@H]CC%10))C3C)C)))))C)O InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1 FPRYGNYXOFHMLF-BHPKHCPMSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2CCCC2C2CC2CC1 CC(=C(C)C)C;CO IMPPAT3_PHYID000569 CID_11770062 cubenol cubenol|cubenol* CID_11770062 CHEMBL3120655 CHEBI:156224 ZINC000036421083 SCHEMBL437170 CC1=C[C@@H]2[C@](CC1)(O)[C@H](C)CC[C@H]2C(C)C CC=C[C@@H][C@]CC6))O)[C@H]C)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 COGPRPSWSKLKTF-CBBWQLFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID000570 CID_12046149 epi-Cubenol epi-cubenol|1 -epi-cubenol|1-epi-cubenoi*|1-epi-cubenol b|1-epi-cubenol⁄7|i-epi-cubenol|l-epi-cubenol|1-epi-cubenol|epi-Cubenol|10-epi-Cubenol-12-nor-Ziza-6(13)-en-2-beta-ol|epicubenol|epi-Cubenol CID_12046149,CID_6428334 CHEBI:156227 ZINC000012153511 CC1=C[C@@H]2[C@@](CC1)(O)[C@H](C)CC[C@H]2C(C)C CC=C[C@@H][C@@]CC6))O)[C@H]C)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1 COGPRPSWSKLKTF-QPSCCSFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID000571 CID_12302222 tau-Cadinol τ- cadinol|τ-cadinol (7)|τ-cadinol|tau- cadinol|τ-cadinol|tau-Cadinol|tau-cadinol|t-cadinol CID_12302222 CC1=C[C@H]2[C@H](CC1)[C@](C)(O)CC[C@H]2C(C)C CC=C[C@H][C@H]CC6))[C@]C)O)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1 LHYHMMRYTDARSZ-LJISPDSOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000572 CID_160799 Cedrelanol epi-alpha-cadinol|10-epi-(α)cadinol|10-epi-aα-cadinol(t-cadinol)|cadinol epi-α|(epi-α)-cadinol|epi-α-cadinol(=t-cadinol)|epi-α-cadinol|epi-alpha-Cadinol|α-epi-cadinol CID_160799 CHEMBL2228955 CHEBI:138042 ZINC000005767672 SCHEMBL3679160 CC1=C[C@@H]2[C@@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C CC=C[C@@H][C@@H]CC6))[C@@]C)O)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 LHYHMMRYTDARSZ-XQLPTFJDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000573 CID_31265 Ethyl hexanoate ethyl hexanoate|ethyl-caproate|ethylhexanoate|Ethyl hexanoate|ethyl hexanoate b|eithyl hexanoate|Ethyl hexanoate CID_31265 CHEBI:86055 ZINC000001648304 FLO6YR1SHT SCHEMBL37297 MolPort-003-926-588 CCCCCC(=O)OCC CCCCCC=O)OCC InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 SHZIWNPUGXLXDT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000574 CID_102090476 Acergenin acergenin CID_102090476 OC[C@]12CC(O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(C[C@@H]1O)(C)C)C OC[C@@]CCO)[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CCC[C@@H]%10O)))C)C)))))C InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)23(33)16-30(19,17-31)24(34)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23?,24-,27-,28+,29-,30-/m0/s1 FISNGMDWUWINAI-ZIYPEEBCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID000575 CID_92156 beta-Amyrin acetate beta-amyrin-acetate|β-amyrin acetate|β-amyrinacetate|beta amyrin acetate|beta-amyrin acetate|β-amyrin aceate|β-amyrin and its acetate CID_92156 CHEMBL489760 ZINC000013298265 AM1H7102OC MolPort-035-706-398 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1 UMRPOGLIBDXFNK-ZYGITSNFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID000576 CID_442510 Cleomiscosin A cleomiscosin a CID_442510 CHEMBL510091 CHEBI:3740 ZINC000001580260 SCHEMBL2727534 MolPort-028-599-889 OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 OC[C@H]OccO[C@@H]6cccccc6)OC)))O)))))))cOC))ccc6oc=O)cc6 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 OCBGWPJNUZMLCA-NVXWUHKLSA-N CC1CCC2CCC3CC(C4CCCCC4)CCC3C2C1 OC1CCC2CCC3OC(C4CCCCC4)COC3C2O1 O=c1ccc2ccc3c(c2o1)OCC(c1ccccc1)O3 CO;cOC;cO;coc;c=O IMPPAT3_PHYID000577 CID_11464176 Cleomiscosin C cleomiscosin c CID_11464176 CHEMBL465491 ZINC000013400299 SCHEMBL4545353 MolPort-035-706-073 OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 OC[C@H]OccO[C@@H]6cccOC))ccc6)OC)))O)))))))cOC))ccc6oc=O)cc6 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1 GZXPCBAETDEQAX-CRAIPNDOSA-N CC1CCC2CCC3CC(C4CCCCC4)CCC3C2C1 OC1CCC2CCC3OC(C4CCCCC4)COC3C2O1 O=c1ccc2ccc3c(c2o1)OCC(c1ccccc1)O3 CO;cOC;cO;coc;c=O IMPPAT3_PHYID000578 CID_164642 Betonicine (-)-betonicine|achilleine|betonicine|achillein CID_164642 CHEBI:85533 FBA654632Q SCHEMBL893616 O[C@@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-] O[C@@H]C[C@H][N+]C5)C)C))C=O)[O-] InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 MUNWAHDYFVYIKH-RITPCOANSA-N C1CCCC1 C1CCNC1 C1CC[NH2+]C1 CO;C[N+](C)(C)C;CC(=O)[O-] IMPPAT3_PHYID000579 CID_2537 Camphor camphor|camphor (c10h16o)|*camphor|camphor*|camphor -3|camphor-1|camphor(8)*|camphora|camphore|Camphor CID_2537 CHEMBL15768 CHEBI:36773 SCHEMBL16068 MolPort-002-506-944 O=C1CC2C(C1(C)CC2)(C)C O=CCCCC5C)CC5)))C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 DSSYKIVIOFKYAU-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID000580 CID_10719 Chamazulene chamazulen|chamazulene|chamazulene|chamazulene|Chamazulene CID_10719 CHEMBL495665 CHEBI:3573 ZINC000000968466 Z439UH6E5F SCHEMBL180449 CCc1ccc(c2-c(c1)c(C)cc2)C CCccccc-cc7)cC)cc5)))))C InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 GXGJIOMUZAGVEH-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 IMPPAT3_PHYID000581 CID_5280637 Cynaroside cinaroside|cynaroside|glucoluteolin|luteolin 7-glucoside|luteolin 7-o-glucoside|luteolin-7-glucoside|luteolin-7-glucosylglucuronide|luteolin-7-mono-beta-d-glucopyranoside|luteolin-7-o-beta-glucoside|luteolin-7-o-glucopyranoside|luteolin-7-o-glucoside|7-glucoside of luteolin|7-glucoside of luteolin|Cynaroside|Luteolin-7-glucoside|Luteolin-7-O-glucoside|Gluco Luteolin|Glucoluteolin|luteolin-7-β-d-glucoside|luteolin-7-β-glucoside|7-glucoside of luteolin|luteolin -7- glucoside|luteolin-7-glucosides|luteolin and its 7 glucoside|luteoloside|galuteolin CID_5280637 CHEMBL233929 CHEBI:27994 ZINC000004096258 98J6XDS46I SCHEMBL149118 MolPort-001-740-780 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000582 CID_442139 (3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione achillin CID_442139 CHEBI:2425 SCHEMBL5004433 C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C C[C@H]C=O)O[C@H][C@H]5CCC=C[C@@H]7C=CC5=O)))C))))C InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 BJPSSVHNEGMBDQ-OAACRXHESA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 COC(=O)C;CC1=CC(=O)C(=C(C)C)C1 IMPPAT3_PHYID000583 CID_21159064 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene beta humulene|beta-humulene|β-humulene|β-humuleneb CID_21159064 ZINC000081978259 SCHEMBL17962954 C=C1CCC/C(=C\CC(/C=C\C1)(C)C)/C C=CCCC/C=C\CC/C=C\C%11)))C)C))))/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10- HAVYZKHVTLAPDZ-PRUKLFJYSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1CC=CCCC=CCCC1 C=C(C)C;C/C=C(/C)C;C/C=C\C IMPPAT3_PHYID000584 CID_101600179 Chasmaconitine chasmaconitine|chasmaconitine CID_101600179 ZINC000169658606 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1 SENAVQJHBYGFIW-QXJVXYSCSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000585 CID_6713966 Austricin grossmisin|austricin|Deacetyl matricarin CID_6713966 CHEMBL1623213 CHEBI:93124 ZINC000003881649 SCHEMBL4735162 O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))C=CC5=O)))C))))C InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1 YMUOZXZDDBRJEP-XUNJKSNWSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 CO;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID000586 CID_167683 Desacetoxymatricarin deacetoxymatricarin|desacetoxymatricarin|leucodin|leukodin|Deacetoxymatricarin|Leukodin CID_167683 CHEMBL517040 CHEBI:4441 ZINC000005534507 1G2W00IRUI MolPort-002-507-193 C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C C[C@@H]C=O)O[C@H][C@H]5CCC=C[C@@H]7C=CC5=O)))C))))C InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 BJPSSVHNEGMBDQ-NUZBWSBOSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 COC(=O)C;CC1=CC(=O)C(=C(C)C)C1 IMPPAT3_PHYID000587 CID_3083923 Unii-N0027B7esk 11alpha,13-dihydro,ac -(5alpha,6alpha,8alpha)-8-hydroxy-2-oxo-1(10),3,11(+|matricarin|Matricarin CID_3083923 CHEMBL2087220 CHEBI:174918 ZINC000006018862 N0027B7ESK CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))C=CC5=O)))C))))C InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1 QONYNSMAVSRIRD-UPQAZBFISA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 CC(=O)OC;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID000588 CID_5320351 Artemetin 5-hydroxy-3,6,7,3',4'-pentamethoxyflavone|5-hydroxy-3,6,7,3’,4’-pentamethoxyflavone|artemetin|erianthin|5-hydroxy-3,3',4',6,7-pentamethoxy flavone (artemetin)|5-hydroxy-3,3',4',6,7-pentamethoxy flavone (artemetin)|Erianthin|Flavone, 5-hydroxy-3,3',4',6,7-pentame-thoxy|artemisetin|5-hydroxy-3,6,7,3',4'-pentamethoxy flavone|Artemitin|artemitin CID_5320351 CHEMBL225700 CHEBI:175930 ZINC000005733763 73KMT7R64H SCHEMBL2122576 MolPort-001-742-702 COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC COcccccc6OC))))cocccOC))ccc6c=O)c%10OC)))))O))OC InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3 RIGYMJVFEJNCKD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID000589 CID_9231 Azulene azulen|azulene|azulene|azulene|Azulene|Azulene CID_9231 CHEMBL3272628 CHEBI:31249 ZINC000001570209 82R6M9MGLP SCHEMBL8463 MolPort-001-787-037 c1ccc2-c(cc1)ccc2 cccc-ccc7))ccc5 InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H CUFNKYGDVFVPHO-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 IMPPAT3_PHYID000590 CID_5315263 Casticin casticin|casticin|vitexicarpin CID_5315263 CHEMBL452767 CHEBI:69355 ZINC000006018556 753GT729OU SCHEMBL382354 MolPort-005-938-589 COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)OC COcccoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 PJQLSMYMOKWUJG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID000591 CID_5280704 Cosmosiin cosmosiin|apigenin 7-glucoside|apigetrin|7-glucosides of apigenin|apigenin-7-o-glucoside|apigenin-7-glucoside CID_5280704 CHEMBL487017 CHEBI:16778 ZINC000003983877 7OF2S66PCH SCHEMBL146404 MolPort-001-742-226 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-QNDFHXLGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000592 CID_5319830 Millefin millefin|Millefin CID_5319830 CHEBI:175476 CC(=O)OC1C/C=C(\C)/CC(C2C(/C=C/1\C)OC(=O)C2C)OC(=O)C CC=O)OCC/C=C\C)/CCCC/C=C/%10\C)))OC=O)C5C))))))OC=O)C InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+ OHMAVTDVTQMMMR-BBYAVRKXSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 COC(C)=O;C/C=C(\C)C;COC(=O)C IMPPAT3_PHYID000593 CAS_71616-00-7 Achillicin achillicin CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C CC=O)O[C@H]C[C@]C)O)C=CCC=C5[C@@H][C@@H]%10[C@H]C)C=O)O5))))))C InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3/t9-,12-,14+,15+,17-/m0/s1 ZPTLTKQKVWFFNY-MMXDGPTGSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3CCCC3C2O1 O=C1CC2CCCC3=CCC=C3C2O1 CC(=O)OC;CO;CC1=C(C)C(=CC1)C;COC(=O)C IMPPAT3_PHYID000594 CID_101596794 Acetylbalchanolide acetylbalchanolide CID_101596794 CHEBI:172140 CC(=O)O[C@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1[C@H](C)C(=O)O2)/C)/C CC=O)O[C@H]C/C=C\CC/C=C\[C@@H][C@@H]%10[C@H]C)C=O)O5))))))/C)))))/C InChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6-,11-9-/t12-,14-,15+,16+/m0/s1 MNQOAYZWZSDAKZ-PBKMLNJOSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 CC(=O)OC;C/C=C(/C)C;C/C(C)=C\C;COC(=O)C IMPPAT3_PHYID000595 CID_441438 (-)-Viburnitol (-)-viburnitol|vibo-quercitol|Vibo-quercitol CID_441438 SCHEMBL17925160 O[C@@H]1C[C@@H](O)[C@H](C([C@H]1O)O)O O[C@@H]C[C@@H]O)[C@H]C[C@H]6O))O))O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 IMPKVMRTXBRHRB-RSVSWTKNSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID000596 CID_8129 1-Heptanol heptanol|n-heptylalcohol|1-heptanol|heptan- 1-01|heptan- 1-ol|heptan-1-ol|heptanol* CID_8129 CHEMBL273459 CHEBI:43003 ZINC000001666984 8JQ5607IO5 SCHEMBL2077 MolPort-001-779-717 CCCCCCCO CCCCCCCO InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 BBMCTIGTTCKYKF-UHFFFAOYSA-N CO IMPPAT3_PHYID000597 CID_442484 (+)-beta-Phellandrene (+)-beta-phellandrene|1(7),2-p-menthediene|beta phellandrene|beta-phellandrene|beta-phellandrene|beta-Phellandrene|β-phellandrene|d-beta-phellandrene|beta-phellandrene|beta-phellandrene* CID_442484 CHEBI:53 ZINC000001532247 7554ZL3VUX SCHEMBL2531709 CC([C@@H]1CCC(=C)C=C1)C CC[C@@H]CCC=C)C=C6))))))C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1 LFJQCDVYDGGFCH-JTQLQIEISA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC IMPPAT3_PHYID000598 CID_121719 Pinocarvone 3-methyl-pinocarvone|l-pinocarvone|pinocarvone|pinocarvone|Pinocarvone|Pinocarvone|α-pinocarvone|alpha-pinocarvone|pinocawone|pinocarvone*|Pinocarvone CID_121719 CHEBI:28996 SCHEMBL217966 C=C1C(=O)CC2CC1C2(C)C C=CC=O)CCCC6C4C)C InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 TZDMGBLPGZXHJI-UHFFFAOYSA-N CC1CC2CC(C2)C1C CC1C(O)CC2CC1C2 C=C1C(=O)CC2CC1C2 C=C(C)C(=O)C IMPPAT3_PHYID000599 CID_88297 cis-Pinocarveol cis-pinocarveol CID_88297 ZINC000002118296 MolPort-046-837-840 C=C1[C@@H](O)C[C@@H]2C[C@H]1C2(C)C C=C[C@@H]O)C[C@@H]C[C@H]6C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m0/s1 LCYXQUJDODZYIJ-YIZRAAEISA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CO IMPPAT3_PHYID000600 CID_85568 (+)-trans-Piperitenol tans-piperitol|trans-piperitol|piperitol, trans|piperitol (trans)|trans-Piperitol CID_85568 CHEBI:60 F3D9SL651T CC1=C[C@@H]([C@H](CC1)C(C)C)O CC=C[C@@H][C@H]CC6))CC)C)))O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1 HPOHAUWWDDPHRS-ZJUUUORDSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=CC)C;CO IMPPAT3_PHYID000601 CID_23623868 Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, formate, (1R,2R,4R)-rel- isobornyl formate|Isobornyl formate CID_23623868 CHEBI:132828 ZINC000001850005 8QPT973QF4 MolPort-044-723-564 O=CO[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C O=CO[C@@H]C[C@@H]C[C@@]5C)CC5)))C)C InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1 RDWUNORUTVEHJF-KKZNHRDASA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC=O IMPPAT3_PHYID000602 CID_10363 3-(Isopropyl)-6-methylcyclohex-2-en-1-one Carvenone CID_10363 SCHEMBL812087 O=C1C=C(CCC1C)C(C)C O=CC=CCCC6C))))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6-8H,4-5H2,1-3H3 RLYSXAZAJUMULG-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID000603 CID_289151 Longifolene longifolene|longifolene|Longifolene|Longifolene|longifolene (?)|longifolene(?)|longifolene† CID_289151 CHEBI:6530 SCHEMBL106397 C=C1C2CCC3C1(C)CCCC(C23)(C)C C=CCCCCC6C)CCCCC%107)C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 PDSNLYSELAIEBU-UHFFFAOYSA-N CC1C2CCC3C1CCCCC23 CC1C2CCC3C1CCCCC23 C=C1C2CCC3C1CCCCC23 C=C(C)C IMPPAT3_PHYID000604 CID_5317844 alpha-Guaiene alpha-guaiene|alpha-Guaiene|Guaiene,alpha-|α-guaiene|guaiene, alpha|a-guaiene|aguaiene|alpha-guaiene|α- guaiene|alpha-Guaiene CID_5317844 CHEBI:63443 ZINC000070454368 SCHEMBL19690347 CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C CC=C)[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 ADIDQIZBYUABQK-RWMBFGLXSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2=C(CC1)CCC2 CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID000605 CID_15560285 (+)-gamma-Gurjunene 1,4-dimethyl-7-(1-methylethenyl)-octahydro-azulene|1,4-dimethyl,1,2,3,3a,4,5,6,7-octahydroazulene|Gurjunene gamma-|Gurjunene γ-|Gurjunene.y.|gamma-gurjunene|γ-gurjunene|gamma gurjunene|gurjunene, gamma|gamma-gurjunene|γ - gurjunene|1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene CID_15560285 ZINC000059200507 SCHEMBL17627707 C[C@@H]1CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(=C)C C[C@@H]CC[C@H]C5=C[C@@H]CC[C@H]7C))))C=C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1 DUYRYUZIBGFLDD-AAVRWANBSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000606 CID_529621 beta-Calacorene beta-calacorene|β-calacorene|beta-calacorene|β- calacorene|β-calacorene + unknown|β-calacorene + unknown|beta-Calacorene CID_529621 SCHEMBL21544549 CC(C1CCC(=C)c2c1cc(C)cc2)C CCCCCC=C)cc6ccC)cc6))))))))))C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3 KFYISTOZYAKAPV-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCc2ccccc21 cC(=C)C IMPPAT3_PHYID000607 CID_6432005 gamma-Eudesmol Eudesmol,γ-|γ-eudesmol|gamma-eudesmol|eudesmol, gamma|gamma eudesmol|gamma-eudesmol|uncineol|γ-eudesmole|gamma-EUDESMOL CID_6432005 CHEMBL477900 CHEBI:62513 SCHEMBL194293 CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(O)(C)C CC=CC[C@@H]CC[C@]6CCC%10)))C))))CO)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1 WMOPMQRJLLIEJV-IUODEOHRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(=C(C)C)C;CO IMPPAT3_PHYID000608 CID_13092557 alpha-Bisabolone oxide A α-bisabolone oxide a|alpha-Bisabolone oxide A|alpha-Bisabolone oxide A|alpha-bisaboloneoxide-a CID_13092557,CID_102582076 CC1=CCC(CC1)[C@@]1(C)CC[C@@H](C(O1)(C)C)O CC=CCCCC6))[C@@]C)CC[C@@H]CO6)C)C))O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15+/m0/s1 WJHRAVIQWFQMKF-RGPPAHDHSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCO2)CC1 C1=CCC(C2CCCCO2)CC1 CO;CC=C(C)C;COC IMPPAT3_PHYID000609 CID_6429177 (E)-Nuciferol (E)-Nuciferol|e-nuciferol|(E)-Nuciferol CID_6429177 OC/C(=C/CCCCc1ccc(cc1)C)/C OC/C=C/CCCCcccccc6))C))))))))))/C InChI=1S/C15H22O/c1-13-8-10-15(11-9-13)7-5-3-4-6-14(2)12-16/h6,8-11,16H,3-5,7,12H2,1-2H3/b14-6+ NAYBZOUJGHGOLI-MKMNVTDBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C(/C)C IMPPAT3_PHYID000610 CID_10453 Isophytol isophytol|isophytol|Isophytol|iso-phytol|(iso)phytol|Isophytol CID_10453 CHEMBL453797 A831ZI6VIM SCHEMBL21429 MolPort-000-740-930 C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C C=CCCCCCCCCCCCCCC)C)))))C)))))C)))))O)C InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 KEVYVLWNCKMXJX-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID000611 CID_238797 Nootkatin nootkatin CID_238797 CHEMBL1700891 ZINC000005458295 SCHEMBL13311346 CC(=CCc1ccc(c(=O)cc1C(C)C)O)C CC=CCccccc=O)cc7CC)C)))))O)))))))C InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17) MNMNTZYOZZLKSV-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 c=O;CC=C(C)C;cO IMPPAT3_PHYID000612 CID_443470 Abieta-7,13-diene abietadiene|Abietadiene|abieta-7,13-diene|abietra-7,13-diene CID_443470 CHEBI:30232 SCHEMBL814266 CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 BBPXZLJCPUPNGH-CMKODMSKSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CC=C(C)C=C(C)C IMPPAT3_PHYID000613 CID_12403 Heneicosane heneicosane|n-heneicosane|heneicosane|henicosane|n-Heneicosane|heineicosane|heneicosane, n|n-heicosane|n- heneicosane|n-henicosane|n-heneicosane (c-21)|n-heneicosane*|Heneicosane CID_12403 CHEBI:32931 ZINC000062233929 I93S5U5DMP SCHEMBL198323 MolPort-003-929-227 CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCC InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 FNAZRRHPUDJQCJ-UHFFFAOYSA-N IMPPAT3_PHYID000614 CID_18827 1-Octen-3-OL 1-oct-3-ol|1-octen-3-ol|oct-1-en-3-ol|1-octen-3-ol|1-Octen-3-ol|Octen-3-ol|Oct-1-en-3-ol|1 -octen-3-ol|1- octen-3-ol|1-oct en-3- ol|1-octen-3ol|1‐octen‐3‐ol|1-octene-3-ol(amylvinylcarbinol)|locten-3ol|oct- 1-en-3-01|oct-1 -en-3-01|oct-1-en-3-01|oct- 1 -en-3-ol|1 aten-3-01|1 octen-3-ol|1- octen- 3ol|1-octen 3 ol|1-octen-3-0l|1-octen-3-o1|1-octen-3-ol*|1-octen– 3-ol|1-octen3ol|1-octene 3-ol|amyl-vinyl carbinol|i-octen-3-ol|l-octen-3-ol|1-Octen-3-OL CID_18827 CHEMBL3183573 CHEBI:34118 WXB511GE38 SCHEMBL41968 MolPort-001-782-881 CCCCCC(C=C)O CCCCCCC=C))O InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3 VSMOENVRRABVKN-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID000615 CID_7462 alpha-Terpinene terpenene|Terpinene, alpha-|alpha terpinene|alpha-terpinene|terpinene|alpha-terpinene|alpha-Terpinene|a-terpinene|α-terpinene|terpincne, alpha-|terpinene,alpha-|(α-terpinene)|*α-terpinene|1-terpinene|alpha-terpinene|alpha-terpinene*|α-- terpinene|terpinene,alpha|alpha-Terpinene CID_7462 CHEMBL2251642 CHEBI:10334 ZINC000000967593 I24X278AP1 SCHEMBL44644 MolPort-003-928-066 CC1=CC=C(CC1)C(C)C CC=CC=CCC6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 YHQGMYUVUMAZJR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C)CC1 IMPPAT3_PHYID000616 CID_5320250 (Z)-beta-Ocimene beta-cis-ocimene|cis-beta-ocimene|cis-beta-ocimene [(z)-beta-ocimene]|cis-ocimene|ocimene,cis-|(z)-beta-ocimene/cis-beta-ocimene|(z)-beta-ocimene(cis-beta-ocimene)|cis-ocimenea|(cis-ocimene)|cis-ocirnene|cis- β -ocimene|cis‐β‐ocimene|cis-β–ocimine|ocimene, beta cis|ocimene, beta, cis|(z )- β -ocimene|(z )-β -ocimene|(z )-β-ocimene|(z)- β -ocimene|(z)-β -ocimene|(z)- β -ocimene (cis-ocimene)|(2)-β- ocimene|(z bocimene|(z) β-ocimene|(z)- b ocimene|(z)-$-ocimene|(z)-fbocimene|(z)-p-ocirnene|(z)-pocimene|(z)-ß-ocimene|(z)-þ-ocimene|(z)-β- ocimene|(z)-β- oclmene|(z)-β-acimene|(z)-β-ocimen|(z)-β-ocimene+|(z)-β-ocimenol|(z)-β-ocimenone|(z)-β-ocimsne|(z)−β−ocimene|(z)β-ocimene|cis-p-ocimene|ocimene (z-β)|z-β-ocymene|z,β-ocimene|z)-β-ocimene|β-(z)ocimene|β-ocimene (z)|β-z-ocimene|(z)-β-ocimene|(z)-beta-ocimene|cis-β-ocimene|beta-Ocimene, (3Z)- CID_5320250 CHEBI:87574 ZINC000001531619 472UVP4R7T SCHEMBL83330 C=C/C(=C\CC=C(C)C)/C C=C/C=C\CC=CC)C)))))/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- IHPKGUQCSIINRJ-NTMALXAHSA-N C=C/C(C)=C\C;CC=C(C)C IMPPAT3_PHYID000617 CID_62367 Sabinene hydrate sabinene hydrate|sabine hydrate|sabinene hydrate-1|sabinene hydrate|sabinene hydrate (trans)|sabinene hydrate*|(1S,2R,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol|2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol|cis-sabinene hydrate|cis-sabinene hydrate|cis -sabinene hydrate|cis‐sabinene hydrate|sabinene, cis hydrate|sabinene, cis, hydrate|sabinene hydrate (cis)|c/s-sabinene hydrate|cis-hydrate sabinene|cis-sabinene hydrate + octanol|cis-sabinene hydrate(cis rel. to oh vs. ipp)|cis-sabinene hydrate*|cis-sabinene hydrate/linalool|cis-sabinene hydratea|cis-sbinene hydrate|cis–sabinene hydrate|cissabinene hydrate|ciα- aabinenehydrate*|linalool + cis-sabinene hydrate|linalool+cis sabinene hydrate|sabinene-cis-hydrate CID_62367,CID_11744854 CHEBI:16377 SCHEMBL438844 CC(C12CCC(C2C1)(C)O)C CCCCCCC5C6))C)O)))))C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 KXSDPILWMGFJMM-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID000618 CID_8748 beta-Terpineol beta terpineol|beta-terpineol|cis-beta-terpineol|(E)-beta-terpineol|trans-beta-terpineol|trans-beta-Terpineol|β-terpineol|z-beta-terpineol|cis- β -terpineol|p -menth-8-en-1-ol|terpineol, beta|terpineol, beta, cis|beta-terpineol*|terpineol|β- terpineol|β-terpineol *|cis-β-terpineol|beta-Terpineol CID_8748 CHEMBL3184678 CHEBI:132899 ZINC000002040990 SCHEMBL1245775 CC(=C)C1CCC(CC1)(C)O CC=C)CCCCCC6))C)O InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3 RUJPNZNXGCHGID-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID000619 CID_94147 (+)-cis-Sabinol sabinol|sabinol (3)*|sabinol†|cis-sabinol CID_94147 CHEBI:15387 ZINC000004095827 40873MPA3A SCHEMBL1356240 CC([C@]12C[C@@H]2C(=C)[C@@H](C1)O)C CC[C@@]C[C@@H]3C=C)[C@@H]C6)O))))))C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 MDFQXBNVOAKNAY-BBBLOLIVSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 CO;C=C(C)C IMPPAT3_PHYID000620 CID_61130 Myrtenal d-myrtenal|myrtenal|myrtenal|Myrtenal|D-myrtenal|Myrtenal|Myrtenal CID_61130 SCHEMBL228374 O=CC1=CCC2CC1C2(C)C O=CC=CCCCC6C4C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 KMRMUZKLFIEVAO-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C=O)C IMPPAT3_PHYID000621 CID_10582 Myrtenol myrtenol|myrtenol|Myrtenol|Myrtenol|myertenol|m yrtenol|myrteneol|myrtenol*|myrtenol+|Myrtenol CID_10582 CHEMBL443408 SCHEMBL155709 OCC1=CCC2CC1C2(C)C OCC=CCCCC6C4C)C InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 RXBQNMWIQKOSCS-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID000622 CID_5317320 (Z,Z)-alpha-Farnesene z,z-α-farnesene|(z,z)-α-farnesene CID_5317320 CHEBI:39239 ZINC000062233807 L664C3SC2M SCHEMBL18493449 C=C/C(=C\C/C=C(\CCC=C(C)C)/C)/C C=C/C=C\C/C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12- CXENHBSYCFFKJS-LOQWIJHWSA-N C=C/C(C)=C\C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID000623 CID_86895 Cuparene (+)-cuparene|1-methyl-4-(1,2,2-trimethyl-cyclo-pentyl)-benzene|cuparene|cuparene|cuparene|Cuparene|(r)-cuparene|Cuparene CID_86895 CHEBI:167407 ZINC000059778361 24IR5X2B93 SCHEMBL156545 Cc1ccc(cc1)[C@]1(C)CCCC1(C)C Ccccccc6))[C@]C)CCCC5C)C InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1 SLKPBCXNFNIJSV-HNNXBMFYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 IMPPAT3_PHYID000624 CID_227829 Guaiol guaiol|guaiol|Guaiol|champacol|guaiol (tent.)|guaiol*c|Guaiol CID_227829 CHEMBL226915 CHEBI:5552 ZINC000001996067 I7WP008A91 SCHEMBL114056 MolPort-003-929-356 C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C C[C@H]CC[C@H]CC=C7CC[C@@H]5C)))))))CO)C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1 TWVJWDMOZJXUID-SDDRHHMPSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2=C(CC1)CCC2 CO;CC(=C(C)C)C IMPPAT3_PHYID000625 CID_3084331 T-Muurolol τ-muurolol|10-epi-aα-muurolol(t-muurolol)|t-muuralol|t muurolol|t-muurolol*|10-epi-α- muurolol (t-muurolol)|epi-α-muurolol (t-muurolol)|muurolol t|t-muurolol and/ort-cadinol|τ-muurolol (= epi-α-muurolol)|t-muurolol|epi-α-muurolol|T-Muurolol CID_3084331 CHEMBL2228956 CHEBI:132906 SCHEMBL5653479 CC1=C[C@@H]2[C@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C CC=C[C@@H][C@H]CC6))[C@@]C)O)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1 LHYHMMRYTDARSZ-AJNGGQMLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000626 CID_6510283 Caryophyllenol II caryophyllenol ii|caryophyllenol II|caryophllα-3,8(13)-dien-5β-ol|caryophylla-3,8(13)-dien-5-beta-ol|caryophylla-3,8(13)-dien-5b-ol-|caryophylla-3,8(13)-dien-5β-o|caryophylla-3,8(13)dien-β-ol|caryophyllenol**|Caryophylla-3,8(13)-dien-5-beta-ol CID_6510283 ZINC000033952448 C=C1CC[C@@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C C=CCC[C@@H]O)/C=C\C[C@@H][C@@H]9CC4C)C)))))))/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14-/m1/s1 DWUYGFWOANEJRE-PUHLDHRLSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCCC=CCC2CCC12 C=C(C)C;CO;C/C=C(/C)C IMPPAT3_PHYID000627 CID_1549107 cis,cis-Farnesol (z,z)-farnesol|(Z, Z)-farnesol|(Z,Z)-farnesol|(Z,Z)-Farnesol|Farnesol,cis-|cis,cis-farnesol|(z,z) farnesol|z,z-farnesol|cis,cis-Farnesol CID_1549107 CHEBI:42680 ZINC000013507232 J03523NK03 SCHEMBL2935434 OC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C OC/C=C\CC/C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11- CRDAMVZIKSXKFV-FBXUGWQNSA-N CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID000628 CID_62566 (-)-beta-Bourbonene b-bourbonene|beta-bourbonene|beta-bourbonene|beta-Bourbonene|β-bourbonene|β-bourbenene|(-)-β-bourbonene|bbourbonene|beta- bourbonene|beta-bourbonene|linalool (and β-bourbonene)|β-bourbonene*|beta-Bourbonene CID_62566 ZINC000059778978 KIZ51R7NTL CC([C@@H]1CC[C@@]2([C@H]1[C@H]1C(=C)CC[C@@H]21)C)C CC[C@@H]CC[C@@][C@H]5[C@H]C=C)CC[C@@H]75))))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 YIRAHEODBQONHI-ZQNQSHIBSA-N CC1CCC2C3CCCC3C12 CC1CCC2C3CCCC3C12 C=C1CCC2C3CCCC3C12 C=C(C)C IMPPAT3_PHYID000629 CID_89560 1-Nonen-3-ol 1-nonen-3-ol|non-1-en-3-ol|non-1-en-3-01|1-nonen-3-oi|1-Nonen-3-ol CID_89560 0GKA6U7Q9G SCHEMBL148996 CCCCCCC(C=C)O CCCCCCCC=C))O InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3 DWUPJMHAPOQKGJ-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID000630 CID_519764 3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene beta-sesquiphellandrene|β-sesquiphellandrene|sesquiphellandrene|sesquiphellandrene,beta-|sesquiphellandrene, beta|beta-sesquiphellandrene CID_519764 SCHEMBL158316 CC(C1CCC(=C)C=C1)CCC=C(C)C CCCCCC=C)C=C6))))))CCC=CC)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3 PHWISBHSBNDZDX-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC;CC=C(C)C IMPPAT3_PHYID000631 CID_5320128 cis-Nerolidol cis-nerolidol|nerolidol, cis|nerolidol (cis)|(z)-nerolidol|cis-Nerolidol CID_5320128 CHEMBL3185053 CHEBI:173119 81K23DEF7B SCHEMBL7057492 MolPort-006-115-710 C=CC(CC/C=C(\CCC=C(C)C)/C)(O)C C=CCCC/C=C\CCC=CC)C)))))/C)))))O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11- FQTLCLSUCSAZDY-KAMYIIQDSA-N C=CC;C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID000632 CID_16667385 Germacradienol germacradienol CID_16667385 CHEBI:46734 ZINC000030730225 C[C@H]1CC/C=C(\C)/CC[C@H](/C=C/1)C(O)(C)C C[C@H]CC/C=C\C)/CC[C@H]/C=C/%10))CO)C)C InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 ZVZPKUXZGROCDB-IFRRKGDKSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCC=CCCC1 C/C=C(\C)C;C/C=C/C;CO IMPPAT3_PHYID000633 CID_85567 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel- cis-piperitol|piperitol, cis|p-menth-1-en-3-ol,cis-|2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel- CID_85567 CHEBI:167403 G7666796PG SCHEMBL1301004 CC1=C[C@@H]([C@@H](CC1)C(C)C)O CC=C[C@@H][C@@H]CC6))CC)C)))O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1 HPOHAUWWDDPHRS-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=CC)C;CO IMPPAT3_PHYID000634 CID_12306048 (+)-alpha-Cadinene alpha cadinene|alpha-cadinene|alpha-cadinene|alpha-Cadinene|α-cadinene|α-cadinine|(α-cadinene)|a cadinene|ã-cadinene|a-cadinene *|alpha-cadinene|α- cadinene|α-cadinene‘|alpha-Cadinene, (+)- CID_12306048 CHEBI:80749 X650G04I0A SCHEMBL566939 CC1=C[C@@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C CC=C[C@@H][C@@H]CC6))C=CC[C@H]6CC)C)))))C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1 QMAYBMKBYCGXDH-KKUMJFAQSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C)C;CC(=CC)C IMPPAT3_PHYID000635 CID_6428444 trans-Sesquisabinene hydrate trans-sesquisabinene hydrate|trans-Sesquisabinene hydrate|7-epi-trans-Sesquisabinene hydrate CID_6428444 CC(=CCCC([C@]12CC[C@](C2C1)(C)O)C)C CC=CCCC[C@@]CC[C@]C5C6))C)O)))))C)))))C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m0/s1 IRDFGGRWKUKANK-WUCCLRPBSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID000636 CID_6431225 (6R)-1a-methyl-4-methylidene-6-propan-2-yl-1b,2,3,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-6-ol beta-copaen-4alpha-ol|beta-copaen-4-alpha-ol|β-copaen-4-α-ol|β-copaen-4α-ol|β-copaen4-α-ol|β -copaen-4-α-ol|β-copaen-4α- ol|beta-Copaen-4-alpha-ol CID_6431225 C=C1CCC2C(C1)[C@](O)(C(C)C)C1C2(C)C1 C=CCCCCC6)[C@]O)CC)C))CC5C)C3 InChI=1S/C15H24O/c1-9(2)15(16)12-7-10(3)5-6-11(12)14(4)8-13(14)15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11?,12?,13?,14?,15-/m1/s1 CHFHDTRINHGRJJ-ZPWMNFGTSA-N CC1CCC2C(C1)CC1CC12 CC1CCC2C(C1)CC1CC12 C=C1CCC2C(C1)CC1CC12 CO;C=C(C)C IMPPAT3_PHYID000637 CID_10704181 Humulene epoxide II humulene epoxide 2|humulene epoxide ii|humulene epoxide ii|humulene epoxide II|Humulene epoxide II|humulene oxide II|humulene epoxide-ii|humilene epoxide ii|humuleneepooxideii|humulene epoxideii|humulene-epoxide(ii)|humuleneepoxideii|humulene epoxide ll|humulene expoxide-ii|humulene oxide-ii|humulen epoxide ii|alpha-humulene epoxide ii|humelene epoxyde ii|humulene-epoxide ii|Humulene epoxide II CID_10704181 CHEMBL3120651 ZINC000100060373 C/C/1=C\CC(C)(C)/C=C/C[C@@]2([C@@H](CC1)O2)C C/C=C\CCC)C)/C=C/C[C@@][C@@H]CC\%11))O3))C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 QTGAEXCCAPTGLB-UOAUIWSESA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CC=CCC1 C/C=C(\C)C;C/C=C/C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID000638 CID_121536 Himachalol himachalol|(-himachalol|Himachalol CID_121536 CHEBI:5719 SCHEMBL2854768 CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C CC=C[C@H][C@@H]CC6))[C@]C)O)CCCC7C)C InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1 BBAMLNIPVMLTSQ-VNHYZAJKSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000639 CID_91747230 14-Hydroxy-9-epi-beta-Caryophyllene 14-hydroxy-9-epi-β-caryophyllene|14-hydroxy-9-epi-β- caryophyllene|14-hydroxγ-9-epi-β-caryophyllene|14-hydroxy-9-epi-β -caryophyllene|14-hydroxy-9-epi-(b)-caryophyllene|14-hydroxy-9-epi-(β)-caryophyllene|14-hydroxy-9-epi-§-caryophyilene|14-hydroxy+epi-(β)caryophyilene CID_91747230 OCC1(C)C[C@@H]2[C@H]1CC/C(=C\CCC2=C)/C OCCC)C[C@@H][C@H]4CC/C=C\CCC9=C)))))/C InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15?/m0/s1 DFMBJBXEHZSTJQ-KVBBHTPDSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID000640 CID_1549109 (E,Z)-farnesol (e,z)-farnesol|(2E,6Z)-Farnesol|(E,Z)-farnesol|(2e, 6z)-farnesol|(2e,6z)- farnesol|(2e,6z) farnesol|(z, e)-farnesolg|(z,e)-2,6-farnesol|2(e),6(z)-farnesol|e,z-farnesol|(E,Z)-farnesol CID_1549109 CHEMBL488357 CHEBI:35966 ZINC000005225107 413TVZ4919 SCHEMBL1301184 OC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C OC/C=C/CC/C=C\CCC=CC)C)))))/C)))))\C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+ CRDAMVZIKSXKFV-GNESMGCMSA-N CO;C/C=C(/C)C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID000641 CID_523035 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene 2,3-dehydro-1,8-cineole|2,3-dihydro-1,8-cineole|dehydro-1,8-cineole|1,8-epoxy-p-menth-2-ene|2,3-dehydro-1,8-cineole|dehydro-1,8-cineole|Dehydro-1,8-cineole|2,3-dehydro- 1,8-cineole|dehydro 1,8-cineole|dehydro- 1,8-cineole|dehydro-1,8 -cineole|1,8-dehydro cineol|1,8-dihydro-cineole|2,3dehydro-1,8 cineole|2,3dehydro-1,8-cineole|2.3-dehydro-1.8-cineole|dehydro-1,8-cineol|dehydrocineole|1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene CID_523035 CHEBI:167365 CC12CCC(C=C1)C(O2)(C)C CCCCCC=C6))CO6)C)C InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3 LOOYOTLEOHYYOV-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1=CC2CCC1CO2 COC;CC=CC IMPPAT3_PHYID000642 CID_7247 1,2,4-Trimethylbenzene 1,2,4-trimethyl-benzene|1,2,4-Trimethyl benzene|1,2,4-trimethylbenzene|1,2-4-trimethyl benzene|1,2,4-trimethyibenzene|1,2,44rimethylbenzene CID_7247 CHEMBL1797280 CHEBI:34039 ZINC000001692473 34X0W8052F SCHEMBL60541 MolPort-019-361-390 Cc1ccc(c(c1)C)C Ccccccc6)C))C InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 GWHJZXXIDMPWGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID000643 CID_68346 3,3,6-Trimethylhepta-1,5-dien-4-one artemisia ketone|artemisia ketone|Artemisia ketone|artemisia ketone|isoartemisia ketone|artemisia ketone|3,3,6-Trimethylhepta-1,5-dien-4-one CID_68346 ZINC000001846548 0JA03K53PD SCHEMBL3159032 C=CC(C(=O)C=C(C)C)(C)C C=CCC=O)C=CC)C))))C)C InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3 OTYVBQZXUNBRTK-UHFFFAOYSA-N C=CC;CC(=O)C=C(C)C IMPPAT3_PHYID000644 CID_261491 Thujone 3-isothujone|alpha- thujone|alpha-thujone|alpha-thujone|alpha-Thujone|Thujone|α-thujone|thujone|thujone,alpha-|thujone, alpha|á-thujone|â-thujone|alpha-thujone|α- thujone|Thujone CID_261491 CHEMBL1444078 CHEBI:9577 ZINC000004098408 R0SQ9G0DU5 SCHEMBL122447 O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C O=CC[C@][C@@H][C@H]5C))C3))CC)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1 USMNOWBWPHYOEA-MRTMQBJTSA-N CC1CC2CC2C1 OC1CC2CC2C1 O=C1CC2CC2C1 CC(=O)C IMPPAT3_PHYID000645 CID_91456 beta-Thujone +-isothujone|beta-thujone|d-thujone|trans-thujone|d-thujone|β-thujone|beta- thujone|thujone,beta-|trans-thujone(=β-thujone|thujone, beta|beta-thujone|trans-thujone (β-thujone)|β- thujone|beta-Thujone CID_91456 CHEMBL3277898 CHEBI:50045 ZINC000001081121 8ZI5R3T54Q SCHEMBL337540 O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C O=CC[C@][C@@H][C@@H]5C))C3))CC)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1 USMNOWBWPHYOEA-XKSSXDPKSA-N CC1CC2CC2C1 OC1CC2CC2C1 O=C1CC2CC2C1 CC(=O)C IMPPAT3_PHYID000646 CID_5315406 (E)-2,5,5-Trimethylhepta-3,6-dien-2-ol yomogi alcohol|yomogi alcohol|Yomogi alcohol|yomogi-alcohol|(E)-2,5,5-Trimethylhepta-3,6-dien-2-ol CID_5315406 ZINC000005355869 SCHEMBL1064900 C=CC(/C=C/C(O)(C)C)(C)C C=CC/C=C/CO)C)C))))C)C InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+ CSMMFGCGBLZIJE-BQYQJAHWSA-N C=CC;C/C=C/C;CO IMPPAT3_PHYID000647 CID_26447 Menthone menthone|l-menthone|trans-menthone|(-)-menthone|*menthone|menthone|1-menthone|menthone|Menthone CID_26447 CHEMBL276311 CHEBI:15410 ZINC000000967796 5F709W4OG4 SCHEMBL21709 MolPort-001-793-642 C[C@@H]1CC[C@H](C(=O)C1)C(C)C C[C@@H]CC[C@H]C=O)C6))CC)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 NFLGAXVYCFJBMK-BDAKNGLRSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID000648 CID_240 Benzaldehyde benzaldehyde|benzaldeyhyde|benzoic aldehyde|benzaldeh yde|benzaldehyde*|benaldehyde|benzalde hyde|benzaldehyd|benzaldehyde (artificial essential oil of almond)|benzaldehye|benzaldelyde|benzaldeyde|Benzaldehyde CID_240 CHEMBL15972 CHEBI:17169 ZINC000000895145 TA269SD04T SCHEMBL573 O=Cc1ccccc1 O=Ccccccc6 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H HUMNYLRZRPPJDN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID000649 CID_84532 Isopinocamphone isopinocamphone|iso-pinocamphone|isopinocamphone (cis-3-pinanone)|Isopinocamphone CID_84532 CHEBI:171987 Q366628FXX SCHEMBL15210011 O=C1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C O=CC[C@H]C[C@@H][C@@H]6C))C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1 MQPHVIPKLRXGDJ-RNJXMRFFSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID000650 CID_12025 2-Pyrrolidinone 2-pyrrolidinone|pyrrolidone|2-pyrrolidinone* CID_12025 CHEMBL276849 CHEBI:36592 ZINC000014684428 KKL5D39EOL SCHEMBL2389 MolPort-003-928-391 O=C1CCCN1 O=CCCCN5 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 CNC(=O)C IMPPAT3_PHYID000651 CID_122484 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans- trans-p-menth-2 en-1-ol|trans-p-menth-2-en-1-ol|menth-2-en-1-ol|p-trans-menth-2-en-1-ol|trans-menth-2-en- 1-01|trans-menth-2-en-1-0l|trans-p-ment-2-en-1-ol|trans-p-menth-2-en- 1-01|trans-p-menth-2-en-1-01|trans-p-menth-2-en- 1-0l|trans-p-menth-2-en-1-ol 1|trans-p-menth-2-en-1 -ol|trans-p-menth-2en-1-ol|trans-ρ-menth-2-en, 1-ol|trum-p-menth-2-en-1-ol|tvanz-p-menth-2-en-1-ol|trans,p-menth-2-en-1-ol|2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-|2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, (1R,4S)-rel- CID_122484 ZINC000006036018 SCHEMBL4978490 CC([C@@H]1CC[C@@](C=C1)(C)O)C CC[C@@H]CC[C@@]C=C6))C)O)))))C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1 IZXYHAXVIZHGJV-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID000652 CID_10899521 trans-Chrysanthenyl acetate trans-chrysanthenyl acetate|trans-chrisanthenyl acetate|trans-crysanthenyl acetate|frens-chrysanthenyl acetate|trans-Chrysanthenyl acetate CID_10899521 ZINC000005767311 CC(=O)O[C@@H]1[C@@H]2CC=C([C@H]1C2(C)C)C CC=O)O[C@@H][C@@H]CC=C[C@H]6C6C)C)))C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 UASZOTVHPVEMQR-HBNTYKKESA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID000653 CID_6431301 cis-Chrysanthenyl acetate cis-chrysanthenyl acetate|cis-Chrysanthenyl acetate|cis-chrysanthenyl acetate|cis- chrsanthenyl acetate+|cis-chry-santhenyl acetate|cis-chrysanthenylacetate1262|cis-Chrysanthenyl acetate CID_6431301 CC(=O)OC1[C@H]2CC=C([C@@H]1C2(C)C)C CC=O)OC[C@H]CC=C[C@@H]6C6C)C)))C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11?/m1/s1 UASZOTVHPVEMQR-JKIOLJMWSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID000654 CHEMSPIDER_462015 Thuj-3-en-10-al thuj-3-en-10-al O=CC1=CCC2(C1C2)C(C)C O=CC=CCCC5C3))CC)C InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3 YZNIFKFTGCAOST-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=C(C=O)C IMPPAT3_PHYID000655 CID_13918681 (Z)-p-Menth-2-en-1-ol menth-2-en-1-ol |cis-p-menth-2-en-1-ol|(z)-p-menth-2-en-1-ol|z-p-menth-2-en-1-ol|cis-menth-2-en- 1-01|cis-menth-2-en-1-0l|cis-para menth-2-en-1-ol|cis-p-ment-2-en-1-ol|cis-p- menth-2-en- 1-01|cis-p-menth-2en- 1-0l|cis-p -menth-2-en-1-ol|cis-p-menth-2en-1-ol|cis-p-menth-2-en-l -ol|cis-p-menth-2-en-l-ol|cis-p-mentha-2-en-ol|cis-ρ-menth-2-en, 1-ol|ciz-p-menth-2-en-1-ol|menth-2-en-1-ol|(z)-2-menthenol|cis-2-menthenol|cis-2-p-menthen-1-ol|cis-p-menth-2-en-1-o1|cis-p-menth-2-en-1-of|cis-p-menth-2-en-1-oi|cis-p-menth-2-en-i-ol|cis-β- menth-2-en-1-ol|cisβ-menth-2-en-1-ol|(Z)-p-Menth-2-en-1-ol CID_13918681 SCHEMBL8919384 CC([C@@H]1CC[C@](C=C1)(C)O)C CC[C@@H]CC[C@]C=C6))C)O)))))C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m0/s1 IZXYHAXVIZHGJV-VHSXEESVSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID000656 CID_88302 (1r,3s,5r)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol l-pinocarveol|pinocarveol, trans|rrans- pinocarveol|trans pinocarveol|trans- pinocarveol|trans-pinocarveol|(1r,3s,5r)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol|Isopinocarveol CID_88302,CID_10931630 ZINC000005455871 993483H55R SCHEMBL14484474 MolPort-033-355-978 C=C1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C C=C[C@@H]O)C[C@H]C[C@@H]6C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1 LCYXQUJDODZYIJ-VGMNWLOBSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CO IMPPAT3_PHYID000657 CID_87839 (S)-cis-Verbenol cis-verbenol|(s)-cis-verbeneol|cis-verbenol*|(S)-cis-Verbenol CID_87839 ZINC000004410593 XR9T57F48T SCHEMBL1302577 MolPort-029-945-688 CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C CC=C[C@H]O)[C@H]C[C@@H]6C4C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1 WONIGEXYPVIKFS-YIZRAAEISA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC(=CC)C;CO IMPPAT3_PHYID000658 CID_81722 alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol delta-terpineol|δ-terpineol|terpineol, delta|6-terpineoi|delta-terpineol|𝛿-terpineol|alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol CID_81722 CHEBI:167334 ZINC000005439913 SCHEMBL10779826 MolPort-006-118-614 CC(C1CCC(=C)CC1)(O)C CCCCCC=C)CC6))))))O)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3 SQIFACVGCPWBQZ-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID000659 CID_6428431 (E)-Tagetenone (5e)-ocimenone|trans-ocimenone|(E)-Ocimenone|(e)-tagetenone|trans-tagetenone|(e)-ocimenon|(e)-ocimenone a|(e)-ocirnenone|(e)-β-ocimenone CID_6428431 C=C/C(=C/C(=O)C=C(C)C)/C C=C/C=C/C=O)C=CC)C)))))/C InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7+ XUINKEIPBTYUJP-VQHVLOKHSA-N C=C/C(C)=C/C(=O)C=C(C)C IMPPAT3_PHYID000660 CID_29025 Verbenone verbenone|verbenone|Verbenone|Verbenone|d-verbenone|2-pinen-4-one|d-verbenone c|Verbenone CID_29025 CHEBI:78315 SCHEMBL118161 MolPort-000-706-765 CC1=CC(=O)C2CC1C2(C)C CC=CC=O)CCC6C4C)C InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 DCSCXTJOXBUFGB-UHFFFAOYSA-N CC1CCC2CC1C2 OC1CCC2CC1C2 O=C1C=CC2CC1C2 CC(=O)C=C(C)C IMPPAT3_PHYID000661 CID_10888100 Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)- trans-chrysanthenol CID_10888100 CC1=CC[C@H]2[C@H]([C@@H]1C2(C)C)O CC=CC[C@H][C@H][C@@H]6C4C)C)))O InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1 IRZWAJHUWGZMMT-DJLDLDEBSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C;CO IMPPAT3_PHYID000662 CID_89664 trans-Verbenol trans-verbenol|verbenol, trans|irans-Verbenol|trans-Verbenol CID_89664 ZINC000002242636 5E8197JSI1 SCHEMBL1065045 CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C CC=C[C@H]O)[C@@H]C[C@H]6C4C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1 WONIGEXYPVIKFS-VGMNWLOBSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC(=CC)C;CO IMPPAT3_PHYID000663 CID_10545 Ascaridole ascaridol|ascaridole|Ascaridol|ascaridole|ascaridole|ascaridole”|Ascaridole CID_10545 CHEMBL467614 CHEBI:2866 SCHEMBL156673 CC(C12CCC(OO1)(C=C2)C)C CCCCCCOO6))C=C6))C)))))C InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 MGYMHQJELJYRQS-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1OO2 C1=CC2CCC1OO2 CC=CC;COOC IMPPAT3_PHYID000664 CID_14529 2-(4-Methylphenyl)propan-2-ol p-cymen-8-ol|p-cymene-8-ol|p-cymen-8-ol|p-Cymen-8-ol|p-Cymene-8-ol|Cymen-8-ol,p-|para-cymen-8-ol|p-cumen-8-ol|p-cymen-3-01|p-cymen-8-01 (?)|p-cymen-8-01|p-cymen-8-olb|p -cymen-8-ol|p-cymene-8-01|para-cymen-8 ol|2-(4-Methylphenyl)propan-2-ol CID_14529 CHEMBL3186822 CHEBI:167408 ZINC000001596590 6TFS69V5BW SCHEMBL858049 MolPort-001-837-392 Cc1ccc(cc1)C(O)(C)C Ccccccc6))CO)C)C InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 XLPDVYGDNRIQFV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID000665 CID_1549018 Jasmone cis-jasmone|jasmone|cis-jasmone|(Z)-jasmone|Cis-jasmone|Jasmone|jasmone,cis-|z-jasmone CID_1549018 CHEMBL2251602 CHEBI:6084 ZINC000004467398 RC4W0G9YUK SCHEMBL20385 MolPort-003-929-044 CC/C=C\CC1=C(C)CCC1=O CC/C=C\CC=CC)CCC5=O InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4- XMLSXPIVAXONDL-PLNGDYQASA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 C/C=C\C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID000666 CID_7658 Phenethyl butyrate β-phenylethyl butyrate|phenylethyl butyrate|phenyl ethylbutyrate|phenylethyl butanoate|phenyl ethyl butyrate|β-phenylethyl buterate|2-phenylethyl butanoate|2-phenylethyl butyrate CID_7658 CHEMBL3187974 CHEBI:87413 ZINC000001591828 02E08ZN98R SCHEMBL585144 MolPort-003-960-042 CCCC(=O)OCCc1ccccc1 CCCC=O)OCCcccccc6 InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 WFNDDSQUKATKNX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000667 CID_330573 (-)-cis-Carveol (-)-cis-carveol|cis-carveol|cis-Carveol|(Z)-Carveol|carveol, cis|c/s-carveol|carveol*|carveol**|(-)-cis-Carveol CID_330573 CHEBI:227 ZINC000000967809 OOZ105PLI9 SCHEMBL15011317 CC(=C)[C@@H]1CC=C([C@@H](C1)O)C CC=C)[C@@H]CC=C[C@@H]C6)O))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1 BAVONGHXFVOKBV-NXEZZACHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID000668 CID_11586487 beta-Himachalene beta-himachalene|beta-Himachalene|beta himachalene|beta-himachalene|β-himachalene|β-himachallene|beta-himachalene|beta-Himachalene CID_11586487 CHEBI:49208 F8Y2422O3M SCHEMBL17627761 CC1=C[C@H]2C(=C(C)CCCC2(C)C)CC1 CC=C[C@H]C=CC)CCCC7C)C))))))CC6 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1 LCOSCMLXPAQCLQ-AWEZNQCLSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCCCC=C2CC1 CC(=CC)C;CC(=C(C)C)C IMPPAT3_PHYID000669 CID_521710 alpha-Patchoulene alpha patchoulene|alpha-patchoulene|alpha-patchoulene|alpha-Patchoulene|α-patchoulenes|patchoulene,alpha-|α-patchoulene|alpha-patchoulene|alpha-Patchoulene CID_521710 SCHEMBL17632533 CC1CCC23C1CC(C3(C)C)CC=C2C CCCCCC5CCC5C)C))CC=C7C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 KVQOADNSNSUAJT-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC23CCCC2CC(C1)C3 CC=C(C)C IMPPAT3_PHYID000670 CID_102003488 2-Pentyl-5-propylresorcinol 2-pentyl-5-propylresorcinol CID_102003488 CCCCCc1c(O)cc(cc1O)CCC CCCCCccO)cccc6O)))CCC InChI=1S/C14H22O2/c1-3-5-6-8-12-13(15)9-11(7-4-2)10-14(12)16/h9-10,15-16H,3-8H2,1-2H3 DECZQBFAKSKOMG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID000671 CID_5315646 Campherenone campherenone CID_5315646 CC(=CCCC1(C)C2CCC1(C)C(=O)C2)C CC=CCCCC)CCCC5C)C=O)C6))))))))))C InChI=1S/C15H24O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12H,5,7-10H2,1-4H3 UTVLNNVHVYZXEC-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC=C(C)C;CC(=O)C IMPPAT3_PHYID000672 CID_12315151 trans-Sabinene hydrate rrans-sabinene hydrate|rruns-sabinenehydrate|rruns-sahinene hydrate|sabinene, trans hydrate|trans-sabinene hydrat|trans- sabinene hydrate|trans-sa binene hydrate|trans-sabinene hydrate|trans‐sabinene hydrate|trans-sabinenhydrate|(e)-sabinenhydrate|irans-sabinene hydrate|linalool + trans-sabinene hydrate|sabinene-trans-hydrate|trans-sabinene hydrate(trans rel.to oh vs. ipp)|trans-sabinene hydrate*|trans-sabinene hyrate|trans-sabinene hydrate|trans-Sabinene hydrate|Npc282305 CID_12315151 CC([C@@]12CC[C@](C2C1)(C)O)C CC[C@]CC[C@]C5C6))C)O)))))C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1 KXSDPILWMGFJMM-CBMCFHRWSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID000673 CID_8815 Estragole 4-allylanisole|estragol|estragole|methyl chavicol|methyl-chavicol|methylchavicol|methyl chavicol|Methyl chavicol|4-methoxyl-1-allylbenzene (esdragol)|4-methoxyl-1-allylbenzene (esdragol)|estragol|estragole|Estragole|Methyl chavicol|estragole(1-allyl-4-meo-benzene)|methyl ether (estragole)|p-allylanisole|es t ragole|methyl chavicol (estragole)|4-allyl anisole|methyl chavicolbc|p-allyl anisole|Estragole CID_8815 CHEMBL470671 CHEBI:4867 ZINC000000967635 9NIW07V3ET SCHEMBL57204 MolPort-000-156-967 COc1ccc(cc1)CC=C COcccccc6))CC=C InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 ZFMSMUAANRJZFM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;C=CC IMPPAT3_PHYID000674 CID_442495 Pulegone pulegone|Pulegone|pulegon|pulegone|(+)-pulegone|+-pulegone|(+) pulegone|Pulegon|pulegoneb|(r)-(+)-pulegone|d-pulegone|pulegone c|Pulegone CID_442495 CHEMBL2924219 CHEBI:35596 ZINC000005735752 4LF2673R3G SCHEMBL38305 MolPort-001-793-332 C[C@@H]1CCC(=C(C)C)C(=O)C1 C[C@@H]CCC=CC)C))C=O)C6 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 NZGWDASTMWDZIW-MRVPVSSYSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O CC(=O)C(=C(C)C)C IMPPAT3_PHYID000675 CID_6430313 trans-Sabinyl acetate trans-sabinyl acetate|trans-sabinyl acetate [(e)-sabinyl acetate]|(e)-sabinyl acetate|e-sabinyl acetate|trans-sabiny1 acetate|trans-Sabinyl acetate CID_6430313 CC(=O)O[C@H]1C[C@@]2(C(C1=C)C2)C(C)C CC=O)O[C@H]C[C@@]CC5=C))C3))CC)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12+/m0/s1 PBWRFXQNNGSAQG-GLXQMMQGSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 CC(=O)OC;C=C(C)C IMPPAT3_PHYID000676 CID_1549019 (E)-jasmone (e)-jasmone CID_1549019 CHEBI:88585 ZINC000001531140 7TCS3Y45DR SCHEMBL20383 MolPort-002-514-318 CC/C=C/CC1=C(C)CCC1=O CC/C=C/CC=CC)CCC5=O InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+ XMLSXPIVAXONDL-SNAWJCMRSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 C/C=C/C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID000677 CID_442353 (-)-beta-Chamigrene beta-chamigrene|β-chamigrene|beta-chamigrene|(-)-beta-Chamigrene CID_442353 CHEBI:10359 CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C CC=CC[C@@]CC6))C=C)CCCC6C)C InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1 WLNGPDPILFYWKF-OAHLLOKOSA-N CC1CCCCC12CCCCC2 CC1CCCCC12CCCCC2 C=C1CCCCC12CC=CCC2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000678 CID_13213649 Zingiberenol zingiberenol|zingiberenol|Zingiberenol CID_13213649 SCHEMBL13967724 CC(=CCCC(C1CCC(C=C1)(C)O)C)C CC=CCCCCCCCC=C6))C)O)))))C)))))C InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3 VVCHIOKYQRUBED-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CC=CC;CO IMPPAT3_PHYID000679 CID_10421034 1-Bisabolone 1-bisabolone|Bisabola-3,10-dien-2-one|bisabola-3,10-dien-2-one|6r, 7r-bisabolone|6r,7r-bisabolone|6s,7r-bisabolone|bisabolone (6r,7r-)|bisabolone-(6s,7r)|(6R)-3-Methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one CID_10421034 CC(=CCC[C@@H]([C@H]1CCC(=CC1=O)C)C)C CC=CCC[C@@H][C@H]CCC=CC6=O)))C)))))C)))))C InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1 KNOUERLLBMJGLF-UONOGXRCSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C;CC(C)=CC(=O)C IMPPAT3_PHYID000680 CID_586292 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran dill ether|3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran CID_586292 SCHEMBL6328928 CC1=CC2C(CC1)C(CO2)C CC=CCCCC6))CCO5))C InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 KBPPPUZMFQKLNP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 C1=CC2OCCC2CC1 COC;CC=C(C)C IMPPAT3_PHYID000681 CID_117419 cis-Myrtanol cis-myrtanol|cis-Myrtanol|cis-Myrtanol CID_117419 9C2LHW9ZQJ SCHEMBL8991537 OC[C@H]1CC[C@@H]2C[C@H]1C2(C)C OC[C@H]CC[C@@H]C[C@H]6C4C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1 LDWAIHWGMRVEFR-IWSPIJDZSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID000682 CID_92138 Elemol elemol|alpha-elemol|elemol|Elemol|elemol|Elemol|alpha-elemol|elemol*|elemol**|Elemol|alpha-Elemol|α-elemol|2-[(1R,3R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol CID_92138,CID_6429032,CID_20057139 CHEMBL2287241 CHEBI:141221 ZINC000005158354 L92AJ7G06I SCHEMBL310097 C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(O)(C)C C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))CO)C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1 GFJIQNADMLPFOW-VNHYZAJKSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;C=C(C)C;CO IMPPAT3_PHYID000683 CID_42608172 Salvial-4(14)-en-1-one salvial-4(14)-en-1-one|salvial- 4(14)-en-1-one|salvial-4,(14)-en-1-one|salvial- 4(14)-en-l-one|salvial-4-(14)-en-1-one|salvial-4(14) en-1-one|salvial-4(14)-en-1-one (mint ketone)|salvial-4(14)en-1-one|Salvial-4(14)-en-1-one CID_42608172 ZINC000059778794 C=C1CCC(=O)[C@]2([C@@H](C1)[C@@H](CC2)C(C)C)C C=CCCC=O)[C@][C@@H]C7)[C@@H]CC5))CC)C))))C InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15+/m0/s1 JBOONPKUPONSIB-KCQAQPDRSA-N CC1CCC(C)C2CCCC2C1 CC1CCC(O)C2CCCC2C1 C=C1CCC(=O)C2CCCC2C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID000684 CID_6427108 alpha-Fenchyl alcohol "β-fenchyl alcohol|β-fenchol|β- fenchol|β-fenchol""" CID_6427108 O[C@@H]1C2(C)CCC(C1(C)C)C2 O[C@@H]CC)CCCC6C)C))C5 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1 IAIHUHQCLTYTSF-ZCUBBSJVSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID000685 CID_12306046 Zizanene alpha-amorphene|α-amorphene|zizanene|Zizanene|amorphene|alpha-amorphene|Zizanene CID_12306046 SCHEMBL1826905 CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C CC=C[C@@H][C@H]CC6))C=CC[C@@H]6CC)C)))))C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 QMAYBMKBYCGXDH-KFWWJZLASA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C)C;CC(=CC)C IMPPAT3_PHYID000686 CID_7530950 alpha-Fenchyl acetate alpha-fenchyl-acetate|fenchyl acetate|alpha-fenchyl acetate|alpha-Fenchyl acetate|fenchyl acetate|Fenchyl acetate,α-|α-fenchyl acetate|fenchyl acetate|alpha-fenchyl acetate|α- fenchyl acetate|α-fenchyl acetate (7)|α-fenchyl acetate*|alpha-Fenchyl acetate CID_7530950,CID_6427102 ZINC000005166553 CC(=O)O[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C2 CC=O)O[C@@H][C@]C)CC[C@H]C6C)C))C5 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 JUWUWIGZUVEFQB-JBLDHEPKSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID000687 CID_10819 Perillyl alcohol dihydrocuminyl alcohol|perillyl alcohol|dihydrocuminyl alcohol|perillyl alcohol|Perillyl alcohol|perilla alcohol|perillylalcohol|isocarveol|Perillyl alcohol CID_10819 CHEMBL444711 CHEBI:15420 319R5C7293 SCHEMBL296111 MolPort-003-665-516 OCC1=CCC(CC1)C(=C)C OCC=CCCCC6))C=C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 NDTYTMIUWGWIMO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID000688 CID_521496 1-epi-Bicyclosesquiphellandrene 1-epibicyclosesquiphellandrene|bicyclosesquiphellandrene|bicyclosesqui-phellandrene|bicyclosesquiphellandrene (=trans-muurola-4(14),5-diene)|i-epi-bicyclosesquiphellandrene|1-epi-Bicyclosesquiphellandrene CID_521496 C=C1CCC2C(=C1)C(CCC2C)C(C)C C=CCCCC=C6)CCCC6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3 RNDFUOKDULDZPR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1C=C2CCCCC2CC1 C=C(C)C=C(C)C IMPPAT3_PHYID000689 CID_92776 Zingiberene zingiberene|zingiberene|Zingiberene|Zingiberene|α-zingiberene|*zingiberene|Zingiberene CID_92776 CHEBI:10115 8XOC63EI5F SCHEMBL154620 MolPort-046-692-145 CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C CC=CCC[C@@H][C@H]CC=CC=C6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 KKOXKGNSUHTUBV-LSDHHAIUSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID000690 CID_3033866 (Z)-gamma-bisabolene "bisabolene|bisaboline|Bisabolene|(Z)-gamma-bisabolene|bisabolene|γ-bisabolene|(z)-γ-bisabolene|gamma-bisabolene|(z)- γ -bisabolene|–bisabolene|(-bisabolene|(2)-γ-bisabolene|(z )-γ-bisabolene|(z)-g-bisabolene|gamma-bisabolene|z-γ-bisabolene|gamma-Bisabolene, (Z)-|bisabolene""" CID_3033866 CHEBI:49238 ZINC000030731544 E452K502K0 SCHEMBL1305609 MolPort-009-755-106 CC(=CCC/C(=C\1/CCC(=CC1)C)/C)C CC=CCC/C=C/CCC=CC/6))C)))))/C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ XBGUIVFBMBVUEG-CCEZHUSRSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 CC=C(C)C;C/C(=C(/C)C)C IMPPAT3_PHYID000691 CID_522296 3,7(11)-Eudesmadiene selina-3,7(11)-diene|3,7(11)-selinadiene|selina-3,7 (11)-diene|selina-3.7( 1 1)-diene|selina-3(7),11-diene|selina-3,7(11 )-diene|3,7(11)-Eudesmadiene CID_522296 CHEBI:166668 CC1=CCCC2(C1CC(=C(C)C)CC2)C CC=CCCCC6CC=CC)C))CC6)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3 WNRBYZQFEBIUGD-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCC=CC2C1 CC(C)=C(C)C;CC=C(C)C IMPPAT3_PHYID000692 CID_6432240 Hedycaryol hedycaryol|hedycaryol|Hedycaryol|Hedycaryol CID_6432240 CHEBI:157729 C/C/1=C/CC/C(=C\C[C@H](CC1)C(O)(C)C)/C C/C=C/CC/C=C\C[C@H]CC\%10))CO)C)C)))))/C InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6-,13-9-/t14-/m0/s1 SDMLCXJKAYFHQM-LIJSYYTGSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 C/C=C(/C)C;CO IMPPAT3_PHYID000693 CID_11746218 Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)- caryophyllene alcohol, beta-|caryophyllenol|beta-caryophyllene alcohol|caryophyllenol|b-caryophyllene alcohol (=β-caryolanol)|beta caryophyllene CID_11746218 CHEMBL3120650 ZINC000005762533 9Y50O7OH2E SCHEMBL15262040 C[C@]12CCC[C@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C C[C@@]CCC[C@]C6)O)[C@@H][C@@H]CC9))CC4)C)C InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 FUQAYSQLAOJBBC-PAPYEOQZSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CO IMPPAT3_PHYID000694 CID_5352470 Humulene epoxide humulene epoxide|humulene epoxide|Humulene epoxide|humulene-epoxide|humulenepoxide|humullene epoxide|humulene epoxide*|humulene epoxideh|Humulene epoxide CID_5352470 C/C/1=C\CCC2(C)OC2CC(/C=C/C1)(C)C C/C=C\CCCC)OC3CC/C=C/C\%12)))C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+ RKQDKXOBRXTSFS-PIHCAMFYSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CCC=CC1 C/C=C(\C)C;CC1OC1(C)C;C/C=C/C IMPPAT3_PHYID000695 CID_3084311 delta-Cadinol torreyol|cadinol, delta|torreyol (= 6-cadinol)|6-cadinol|delta-cadinol|torreyol (= scadinol)|torreyol (= α-muurolol)|torreyol (=α-muurolol)|α- muurolol (torreyol)|α-muurolol (= torreyol)|δ-cadinol (=torreyol)|δ-cadinol (=α-muurolol)|δ-cadinol (torreyol)|δ-cadinol(torreyol)|δ-cadinol|delta-Cadinol|Torreyol|epi-alpha-Muurolol|epi-alpha-Muurolol CID_3084311,CID_11990360 CHEBI:156223 SCHEMBL5653564 CC1=C[C@@H]2[C@H](CC1)[C@](C)(O)CC[C@H]2C(C)C CC=C[C@@H][C@H]CC6))[C@]C)O)CC[C@H]6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1 LHYHMMRYTDARSZ-ZQDZILKHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC(=CC)C IMPPAT3_PHYID000696 CID_12401 Nonadecane n-nonadecane|nonadecane|nonadecane|Nonadecane|nonadecane |nonadecane, n|n-nonadecane*|nonadecane*|Nonadecane CID_12401 CHEBI:32927 ZINC000008398603 NMY21D3Y5T SCHEMBL100529 MolPort-002-351-165 CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCC InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 LQERIDTXQFOHKA-UHFFFAOYSA-N IMPPAT3_PHYID000697 CID_449290 (+)-trans-Limonene oxide trans-limonene oxide|(+)-trans-Limonene oxide CID_449290 CHEBI:43812 ZINC000004097365 8VUQ1B30IK SCHEMBL2747634 MolPort-003-937-815 CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C CC=C)[C@@H]CC[C@][C@@H]C6)O3))C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 CCEFMUBVSUDRLG-BBBLOLIVSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)C;C[C@H]1O[C@@]1(C)C IMPPAT3_PHYID000698 CID_557564 Caron carone CID_557564 SCHEMBL215689 CC1CCC2C(C1=O)C2(C)C CCCCCCC6=O))C3C)C InChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3 CNJLMVZFWLNOEP-UHFFFAOYSA-N CC1CCCC2CC12 OC1CCCC2CC12 O=C1CCCC2CC12 CC(=O)C IMPPAT3_PHYID000699 CID_31285 1-Nonene 1-nonene|nonene,1-|1-Nonene CID_31285 CHEBI:77443 ZINC000001699425 YPK83LUD6G SCHEMBL22589 MolPort-001-756-621 CCCCCCCC=C CCCCCCCC=C InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 JRZJOMJEPLMPRA-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000700 CID_6427105 Pinocamphone Pinocamphone CID_6427105 8W3PLY2V8K SCHEMBL20608608 O=C1C[C@H]2C[C@@H]([C@H]1C)C2(C)C O=CC[C@H]C[C@@H][C@H]6C))C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1 MQPHVIPKLRXGDJ-PRJMDXOYSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID000701 CID_11038 3-Pinanone e-pinocamphone CID_11038 CHEBI:171963 SCHEMBL7839978 O=C1CC2CC(C1C)C2(C)C O=CCCCCC6C))C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3 MQPHVIPKLRXGDJ-UHFFFAOYSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID000702 CID_162747 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate chrysanthenyl acetate|chrysanthenol, cis, acetate CID_162747 CC(=O)OC1C2CC=C(C1C2(C)C)C CC=O)OCCCC=CC6C6C)C)))C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3 UASZOTVHPVEMQR-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID000703 CID_30247 Lavandulyl acetate lavandulyl acetate|Lavandulyl acetate|lavandullyl acetate|(r)-lavandulyl acetate|lavandulyl acetate|lavandulyl-acetate|Lavandulyl acetate, (+/-)- CID_30247 OU6ZF37MOM SCHEMBL132576 CC(=O)OCC(C(=C)C)CC=C(C)C CC=O)OCCC=C)C))CC=CC)C InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3 HYNGAVZPWWXQIU-UHFFFAOYSA-N COC(C)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID000704 CID_19725 Copaene copaene CID_19725 SCHEMBL237098 CC(C1CCC2(C3C1C2C(=CC3)C)C)C CCCCCCCC6C4C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3 VLXDPFLIRFYIME-UHFFFAOYSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C IMPPAT3_PHYID000705 CID_15312136 3,4-Difluoro-4'-methoxybiphenyl 3,4'-difluoro-4-methoxybiphenyl CID_15312136 SCHEMBL3614957 COc1ccc(cc1)c1ccc(c(c1)F)F COcccccc6))cccccc6)F))F InChI=1S/C13H10F2O/c1-16-11-5-2-9(3-6-11)10-4-7-12(14)13(15)8-10/h2-8H,1H3 GYBIISSDQGGHSE-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cOC;cF IMPPAT3_PHYID000706 CID_85669481 (1S,3aR,4R,8R,8aS)-1-Isopropyl-3a-methyl-7-methylenedecahydro-4,8-epoxyazulene 1,5-epoxy-salvial-4(14)-ene|1,5-epoxy-salvial(4)14-ene|1,5-epoxisalvial-4(14)ene|1,5-epoxysaivial-4(14)-en-1-one|1,5-epoxysalvial-4-(14)-ene*|1,5-epoxysalvial-4(14)-ene|1,5-epoxysalvial4(14)-en CID_85669481 CC(C1CCC2(C1C1OC2CCC1=C)C)C CCCCCCC5COC5CCC6=C))))))))C)))))C InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 BITBXAWCPCNKKN-UHFFFAOYSA-N CC1CCC2CC1C1CCCC21 CC1CCC2OC1C1CCCC21 C=C1CCC2OC1C1CCCC21 COC;C=C(C)C IMPPAT3_PHYID000707 CID_91747889 alpha-Bisabolene epoxide α-bisabolene epoxide|alpha-Bisabolene epoxide CID_91747889 CC1=CCC(CC1)/C(=C\CC1OC1(C)C)/C CC=CCCCC6))/C=C\CCOC3C)C))))))/C InChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,7,13-14H,6,8-10H2,1-4H3/b12-7- FCTNIRISXRXNLP-GHXNOFRVSA-N C1CCC(CCCC2CC2)CC1 C1CCC(CCCC2CO2)CC1 C1=CCC(C=CCC2CO2)CC1 CC=C(C)C;C/C=C(\C)C;CC1OC1(C)C IMPPAT3_PHYID000708 CID_6908 Hexamethylbenzene benzene,hexamethyl CID_6908 CHEMBL16347 CHEBI:39001 ZINC000001672878 J8SD5741V8 SCHEMBL114857 MolPort-001-779-965 Cc1c(C)c(C)c(c(c1C)C)C CccC)cC)ccc6C))C))C InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 YUWFEBAXEOLKSG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID000709 CID_6440942 Valerenal valerenal|Valerenal CID_6440942 CHEBI:166676 ZINC000033955053 SCHEMBL399594 O=C/C(=C/[C@@H]1CC[C@H]([C@@H]2C1=C(C)CC2)C)/C O=C/C=C/[C@@H]CC[C@H][C@@H]C6=CC)CC5)))))C))))))/C InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1 RJZWGDPBGWGJNU-MTXIQXFFSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 C/C(C=O)=C\C;CC(=C(C)C)C IMPPAT3_PHYID000710 CID_91748781 Vulgarol B vulgarol b CID_91748781 OC1C=C(C)C2C3[C@H]1C2(C)CCCC3(C)C OCC=CC)CC[C@H]6C4C)CCCC7C)C InChI=1S/C15H24O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,10-13,16H,5-7H2,1-4H3/t10?,11?,12-,13?,15?/m0/s1 XQPMEWZJPNAPBK-IDTBKSBVSA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1=CC2C3CCCCC2C3C1 CO;CC=C(C)C IMPPAT3_PHYID000711 CID_3440137 2,4,6-Tri-tert-butylpyrimidine 2,4,6-tri-(t-butyl)pyrimidine CID_3440137 ZINC000000404126 SCHEMBL173244 MolPort-003-936-497 CC(c1cc(nc(n1)C(C)(C)C)C(C)(C)C)(C)C CCcccncn6)CC)C)C))))CC)C)C)))))C)C InChI=1S/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3 VYWSYEDVFVGRGG-UHFFFAOYSA-N C1CCCCC1 C1CNCNC1 c1cncnc1 cnc IMPPAT3_PHYID000712 CID_100197 3,3,6-Trimethylhepta-1,5-dien-4-ol 3,3,6-trimethyl-hepta-1,5-dien-4-ol|artemisia alcohol|artemisia alcohol|Artemisia alcohol|3,3,6-Trimethylhepta-1,5-dien-4-ol CID_100197 SCHEMBL309975 C=CC(C(C=C(C)C)O)(C)C C=CCCC=CC)C)))O))C)C InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3 WPPVSYVQAKQNJK-UHFFFAOYSA-N C=CC;CC=C(C)C;CO IMPPAT3_PHYID000713 CID_6432254 trans-Linalool oxide linalool oxide,trans-|tans-linalool oxide (furanoid)|trans-linalool oxide|linalool oxide a|frans-linalol oxide|linalol oxide ii (pyranoid)|linalool a oxide|linalool oxide, trans|t-linalool oxide|trans-linalol oxide|trans-linalol oxide ( furan isomer)|trans-linalol oxide ( furanoid)|trans-linalol oxide (furanoid)|trans-linalol oxide (furanoide)|trans-linalol oxide (furanoide)|trans-linalooloxide0.49|trans-linalooloxide|trans-linalool oxide (furan)|trans-linalool oxide ( furanoid)|trans-linanol oxide|(e)-linalool oxyde*|linalool oxide (trans)|linalool oxide i(pyr.)|linalool oxide trans|trans-linalool oxide (furan form)|trans-linalool oxide (furaneol)|trans-linalool oxide (furanoid fom)|trans-linalool oxide (furanoid form)|trans-linalool oxide (furanoïd)|trans-linalool oxide (furanoid)*|trans-linalool oxide (furanoidform)|trans-linalool oxide (pyran)|trans-linalool oxide acetate (pyr.)|trans-linalool oxide*|trans-linalool oxide**|trans-linalool oxide+|trans-linalool oxlde (furanoid)|trans-linalool-oxide*|trans-linalooloxide (furanoid)|trans-linalool oxide (furanoid)|trans-linalol oxide furanoid CID_6432254 CHEMBL2252947 ZINC000000391154 986J3104O2 SCHEMBL1116444 C=C[C@]1(C)CC[C@H](O1)C(O)(C)C C=C[C@]C)CC[C@H]O5)CO)C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1 BRHDDEIRQPDPMG-WCBMZHEXSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;CO;COC IMPPAT3_PHYID000714 CID_249286 cis-Thujone isothujone|cis-Thujone|cis-thujone (α-thujone) CID_249286 ZINC000101168100 SCHEMBL1532105 O=C1C[C@]2([C@H]([C@@H]1C)C2)C(C)C O=CC[C@][C@H][C@@H]5C))C3))CC)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 USMNOWBWPHYOEA-NRPADANISA-N CC1CC2CC2C1 OC1CC2CC2C1 O=C1CC2CC2C1 CC(=O)C IMPPAT3_PHYID000715 CID_6054 2-Phenylethanol 2-phenethanol|2-phenylethan-1-ol|2-phenylethanol|2-phenylethyl-alcohol|beta-phenethyl-alcohol|phenethyl alcohol|phenylethanol|phenylethyl alcohol|2-Phenethyl alcohol|2-phenylethanol|2-phenylethyl alcohol|beta-phenylethyl alcohol|phenyl ethyl alcohol|Phenyl ethyl alcohol|2-phenylethanol|b-phenylethanol|b-phenylethanol|Phenethyl alcohol|Phenylethanol|β-phenylethyl alcohol|2-phen ylethanol|j-phenylethylalcohol|phenylethanol,2|2-phenylethanol *|mellol|phenylethyl alkohol|Phenylethyl Alcohol CID_6054 CHEMBL448500 CHEBI:49000 ZINC000000895934 ML9LGA7468 SCHEMBL1838 MolPort-000-872-041 OCCc1ccccc1 OCCcccccc6 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 WRMNZCZEMHIOCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID000716 CID_6429076 trans-Sabinol (e)-sabinol|sabinol (trans)|trans-sabinol+|trans-sabinol|trans-Sabinol CID_6429076 CC([C@]12CC2C(=C)[C@@H](C1)O)C CC[C@@]CC3C=C)[C@@H]C6)O))))))C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10+/m1/s1 MDFQXBNVOAKNAY-XVBQNVSMSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 CO;C=C(C)C IMPPAT3_PHYID000717 CID_5464156 (R)-Lavandulol lavandulol|lavandulol|Lavandulol|lavindulol CID_5464156 CHEBI:50283 ZINC000001846610 T2QB7QHN63 SCHEMBL1301946 OC[C@@H](C(=C)C)CC=C(C)C OC[C@@H]C=C)C))CC=CC)C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1 CZVXBFUKBZRMKR-JTQLQIEISA-N CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID000718 CID_1254 Menthol menthol|menthol1|menthon CID_1254 CHEMBL256087 CHEBI:25187 SCHEMBL4612 MolPort-000-849-729 CC1CCC(C(C1)O)C(C)C CCCCCCC6)O))CC)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3 NOOLISFMXDJSKH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID000719 CID_11116492 2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, cis- cis-linalool oxide|linalool oxide b|linalool oxide,cis-|cis-linalol-oxide|cis-linalol oxide|cis-linaloloxide|cis-linalooloxide|cis‐linalool oxide|cis-lmalol oxide|cis-linalool oxide f|cis-linalool oxide (furanoid) CID_11116492 ZINC000000391155 SCHEMBL11537314 C=C[C@@]1(C)CC[C@H](O1)C(O)(C)C C=C[C@@]C)CC[C@H]O5)CO)C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 BRHDDEIRQPDPMG-WPRPVWTQSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;CO;COC IMPPAT3_PHYID000720 CID_7792 3,7-Dimethyloctan-1-ol dihydrocitronellol|dihydro citronellol CID_7792 CHEMBL3181881 DPY9K1927C SCHEMBL27965 MolPort-001-791-451 OCCC(CCCC(C)C)C OCCCCCCCC)C)))))C InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 PRNCMAKCNVRZFX-UHFFFAOYSA-N CO IMPPAT3_PHYID000721 CID_6432285 Cyclobutaneethanol, 2-isopropenyl-1-methyl-, cis-(+)- fragranol|Cyclobutaneethanol, 2-isopropenyl-1-methyl-, cis-(+)- CID_6432285 SCHEMBL7708509 C[C@]1(CCO)CC[C@@H]1C(=C)C C[C@]CCO)))CC[C@@H]4C=C)C InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3/t9-,10-/m1/s1 SJKPJXGGNKMRPD-NXEZZACHSA-N C1CCC1 C1CCC1 C1CCC1 C=C(C)C;CO IMPPAT3_PHYID000722 CID_6429040 cis-p-Mentha-1(7),8-dien-2-ol cis-p-Mentha-1(7),8-dien-2-ol|cis-p-mentha-1(7),8-diene-2-ol|cis-p-menthe-1(7),8-dien-2-ol|p-cis-mentha-1(7),8-dien-2-ol|cis-p-mentha- 1(7),8-dien-2-ol|cis-p-Mentha-1(7),8-dien-2-ol CID_6429040 CHEMBL507840 SCHEMBL11876152 CC(=C)[C@H]1CCC(=C)[C@@H](C1)O CC=C)[C@H]CCC=C)[C@@H]C6)O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m0/s1 PNVTXOFNJFHXOK-VHSXEESVSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID000723 CID_6432475 Carvotanacetone carvotanacetone|carvotanacetone|canrotanacetone|carvotanace- tone|carvotancetone|Carvotanacetone CID_6432475 CHEBI:171922 ZINC000012153091 SCHEMBL11902533 CC([C@H]1CC=C(C(=O)C1)C)C CC[C@H]CC=CC=O)C6))C)))))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1 WPGPCDVQHXOMQP-VIFPVBQESA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C IMPPAT3_PHYID000724 CID_6427494 cis-Verbenyl acetate cis-verbenyl acetate CID_6427494 CC(=O)O[C@@H]1C=C(C)[C@@H]2C[C@H]1C2(C)C CC=O)O[C@@H]C=CC)[C@@H]C[C@H]6C4C)C InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 OZBFUQLOVFXDNK-HBNTYKKESA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC(=O)OC;CC(=CC)C IMPPAT3_PHYID000725 CID_102553 6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate cis-pinocarvyl acetate|cis-Pinocarvyl acetate|trans-pinocarvyl acetate|trans-Pinocarvyl acetate|pinocarvyl acetate|6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate|Pinocarvyl acetate CID_102553 SCHEMBL11194228 CC(=O)OC1CC2CC(C1=C)C2(C)C CC=O)OCCCCCC6=C))C4C)C InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3 UDBAGFUFASPUFS-UHFFFAOYSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 COC(C)=O;C=C(C)C IMPPAT3_PHYID000726 CID_61262 Myrtenyl acetate myrtenyl acetate|Myrtenyl acetate|myrtenyl acetate|myrtenyl acetate*|Myrtenyl acetate CID_61262 SCHEMBL112577 CC(=O)OCC1=CCC2CC1C2(C)C CC=O)OCC=CCCCC6C4C)C InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3 BKATZVAUANSCKN-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID000727 CID_519966 p-Mentha-1,4-dien-7-ol p-mentha-1,4-dien-7-ol|p-Mentha-1,4-dien-7-ol|p-Mentha-1,4-dien-7-ol CID_519966 SCHEMBL20541879 OCC1=CCC(=CC1)C(C)C OCC=CCC=CC6))CC)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6,8,11H,4-5,7H2,1-2H3 IRZQJXCCKXGQFV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CO;CC=C(C)C IMPPAT3_PHYID000728 CID_6428929 3-Hydroxy-4-phenylbutan-2-one 3-hydroxy-4-phenyl-2-butanone CID_6428929 EP0R730B2H SCHEMBL105702 OC(C(=O)C)Cc1ccccc1 OCC=O)C))Ccccccc6 InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3 QBCUUJGHWFKMDC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CC(C)=O IMPPAT3_PHYID000729 CID_7710 Gamma-nonalactone γ-nonalactone|gamma-nonalactone|gamma nonalactone|nonalactone, gamma|dihydro-5-pentyl-2(3h)-furanone (γ-nonalactone)|gamma-nonalactone|Gamma-nonalactone CID_7710 CHEMBL191935 I1XGH66S8P SCHEMBL112484 MolPort-000-856-082 CCCCCC1CCC(=O)O1 CCCCCCCCC=O)O5 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3 OALYTRUKMRCXNH-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID000730 CID_564934 Longicyclene longicyclene|longicyclene|Longicyclene|Longicyclene CID_564934 CC1(C)CCCC2(C3C1C1C(C21C)C3)C CCC)CCCCCC7CCC63C))C5)))))C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3 WCEIQUQVIOGRBF-UHFFFAOYSA-N C1CCC2C3CC4C(C3C1)C24 C1CCC2C3CC4C(C3C1)C24 C1CCC2C3CC4C(C3C1)C24 IMPPAT3_PHYID000731 CID_60998 Isobutyl phenylacetate isobutyl phenylacetate CID_60998 ZINC000000394965 2QK898564G SCHEMBL769363 MolPort-003-959-975 CC(COC(=O)Cc1ccccc1)C CCCOC=O)Ccccccc6))))))))))C InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 RJASFPFZACBKBE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID000732 CID_91752854 Lavandulyl isobutanoate lavandulyl isobutanoate CID_91752854 CC(C/C=C(\C(C)C)/COC(=O)C(C)C)C CCC/C=C\CC)C))/COC=O)CC)C))))))))C InChI=1S/C14H26O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h8,10-12H,7,9H2,1-6H3/b13-8- ZEOZKJMELMMXOU-JYRVWZFOSA-N C/C=C(\C)C;COC(C)=O IMPPAT3_PHYID000733 CID_228738 Thymol isobutyrate thymyl isobutyrate|Thymyl isobutyrate|thymol isobutyrate CID_228738 ZINC000001583987 SCHEMBL14947268 Cc1ccc(c(c1)OC(=O)C(C)C)C(C)C Ccccccc6)OC=O)CC)C)))))CC)C InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3 HTPVUEJWIFHSCK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID000734 CID_12813 gamma-Decalactone a-decalactone|Decalactone gamma,|Decalactone,gamma-|gamma-decalactone|γ-decalactone|gamma-decalactone|gamma-Decalactone CID_12813 CHEMBL365740 CHEBI:145740 7HLS05KP9O SCHEMBL113200 MolPort-001-769-697 CCCCCCC1CCC(=O)O1 CCCCCCCCCC=O)O5 InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 IFYYFLINQYPWGJ-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID000735 CID_5355853 Geranyl propionate geranyl propionate|geranyl propanoate|geranylpropionate|Geranyl propionate CID_5355853 ZINC000001677808 U9F1RPB24G SCHEMBL356536 MolPort-003-912-442 CCC(=O)OC/C=C(/CCC=C(C)C)\C CCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ BYCHQEILESTMQU-FMIVXFBMSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000736 CID_13192443 3,4-Dimethyl-5-pentylfuran-2(5H)-one 3,4-dimethyl-5-pentyl-(5h)-furan-2-one|3,4-dimethyl-5-pentyl-2(5h)-furanone|3,4-dimethyl-5-pentyl-5h-furan-2-one|3,4-dimetil-5-pentil-5h-furan-2-one CID_13192443 2J5OYJ9XUV SCHEMBL3104384 CCCCCC1OC(=O)C(=C1C)C CCCCCCOC=O)C=C5C))C InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3 LRKURLXWGJNWOJ-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=C(C)C(=O)OC1 IMPPAT3_PHYID000737 CID_15241195 1-[(1S,3aR,7aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one indipone CID_15241195 ZINC000085919683 CC1=C[C@@]2([C@H](CC1)[C@H](CC2)C)C(=O)C(C)C CC=C[C@@][C@H]CC6))[C@H]CC5))C)))C=O)CC)C InChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1 NUTDFMLLZCEHML-GUTXKFCHSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=CC2CCCC2CC1 CC(=CC)C;CC(C)=O IMPPAT3_PHYID000738 CID_91694932 (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 3-methylbutanoate lavandulyl isovalerate CID_91694932 CC(CC(=O)OC[C@@H](C(=C)C)CC=C(C)C)C CCCC=O)OC[C@@H]C=C)C))CC=CC)C)))))))))C InChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,12,14H,5,8-10H2,1-4,6H3/t14-/m0/s1 WFRXIBJXHAPSPP-AWEZNQCLSA-N COC(C)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID000739 CID_91746482 Lavandulyl 2-methyl butanoate lavandulyl-2-methyl butanoate|lavandulyl 2-methyl butanoate CID_91746482 CCC(C(=O)OCC(C(=C)CC)CC=C(C)C)C CCCC=O)OCCC=C)CC)))CC=CC)C))))))))C InChI=1S/C16H28O2/c1-7-13(5)15(10-9-12(3)4)11-18-16(17)14(6)8-2/h9,14-15H,5,7-8,10-11H2,1-4,6H3 WKOIIBFHNHYDRV-UHFFFAOYSA-N COC(C)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID000740 CID_91753726 Salviadienol salviadienol|Salviadienol CID_91753726 C=C1CC[C@@H]([C@@]2(C(=C1)[C@H](CC2)C(C)C)C)O C=CCC[C@@H][C@@]C=C7)[C@H]CC5))CC)C))))C))O InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h9-10,12,14,16H,3,5-8H2,1-2,4H3/t12-,14+,15+/m1/s1 JKYVXHLCMIJYEY-SNPRPXQTSA-N CC1CCCC2CCCC2C1 CC1CCCC2CCCC2C1 C=C1C=C2CCCC2CCC1 C=C(C)C=C(C)C;CO IMPPAT3_PHYID000741 CID_91749998 cis-Dracunculifoliol cis-dracunculifoliol CID_91749998 CC([C@H]([C@@]1(C)CC[C@]2([C@@H]1C(=C)CCC2)C)O)C CC[C@H][C@@]C)CC[C@][C@@H]5C=C)CCC6)))))C)))))O))C InChI=1S/C16H28O/c1-11(2)14(17)16(5)10-9-15(4)8-6-7-12(3)13(15)16/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14+,15-,16-/m0/s1 XOCDJJVJLDUYLX-FZKCQIBNSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 C=C(C)C;CO IMPPAT3_PHYID000742 CID_91747202 Longicamphenylone Longicamphenylone CID_91747202 O=C1C2CCC3C1(C)CCCC(C23C)(C)C O=CCCCCC6C)CCCCC%107C))C)C InChI=1S/C15H24O/c1-13(2)8-5-9-14(3)11-7-6-10(12(14)16)15(11,13)4/h10-11H,5-9H2,1-4H3 VMYWIJUHQAMXNC-UHFFFAOYSA-N CC1C2CCC3C1CCCCC23 OC1C2CCC3C1CCCCC23 O=C1C2CCC3C1CCCCC23 CC(=O)C IMPPAT3_PHYID000743 CID_5355856 Geranyl butyrate geranyl butyrate|geranyl n-butyrate|geranyl-n-butyrate|geranyl butyrate|Geranyl butyrate|Geranyl n-butyrate|geranyl butanoate|geranyl butyrate <-n>|Geranyl butyrate CID_5355856 CHEMBL3187344 ZINC000001677814 69AVH8L7KL SCHEMBL118465 MolPort-003-960-002 CCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+ ZSBOMYJPSRFZAL-JLHYYAGUSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000744 CID_5352449 Fokienol fokienol|Fokienol CID_5352449 C=CC(CC/C=C(/CCC/C=C/C(=C)C)\C)(O)C C=CCCC/C=C/CCC/C=C/C=C)C)))))))\C)))))O)C InChI=1S/C17H28O/c1-6-17(5,18)14-10-13-16(4)12-9-7-8-11-15(2)3/h6,8,11,13,18H,1-2,7,9-10,12,14H2,3-5H3/b11-8+,16-13+ XCTSDLUOCRRDLZ-YZLWMTBJSA-N C=CC;C/C=C(/C)C;C=C(C)/C=C/C;CO IMPPAT3_PHYID000745 CID_5362830 Geranyl isovalerate geranyl isovalerate|geranyl 3-methylbutanoate CID_5362830 CHEBI:172479 ZINC000002038251 OPO8694RK3 SCHEMBL309494 CC(CC(=O)OC/C=C(/CCC=C(C)C)\C)C CCCC=O)OC/C=C/CCC=CC)C)))))\C)))))))C InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+ SOUKTGNMIRUIQN-NTEUORMPSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID000746 CID_91747180 Torilenol torilenol CID_91747180 C=C1CC[C@H]([C@@]2([C@H]1C1C(C1C(C)C)C2)C)O C=CCC[C@H][C@@][C@H]6CCC3CC)C)))C5))))C))O InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10?,11-,12?,13?,14-,15-/m1/s1 WVVFQZGQVPKOMT-PCQKMURISA-N CC1CCCC2CC3CC3C12 CC1CCCC2CC3CC3C12 C=C1CCCC2CC3CC3C12 C=C(C)C;CO IMPPAT3_PHYID000747 CID_6713078 (-)-Epicedrol epi-cedrol|8-epi-cedrol|cedrol (epi)|isocedranol|(-)-Epicedrol CID_6713078 CHEBI:52226 ZINC000034173127 SCHEMBL6510353 C[C@@H]1CC[C@@H]2[C@@]31CC[C@]([C@H](C3)C2(C)C)(C)O C[C@@H]CC[C@@H][C@]5CC[C@][C@H]C6)C7C)C)))C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1 SVURIXNDRWRAFU-MIBAYGRRSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID000748 CID_6429100 Muurola-4,10(14)-dien-1beta-ol muurola-4,10(14)-dien-1β-ol|Muurola-4,10(14)-dien-1beta-ol CID_6429100 CC1=CC2[C@@](CC1)(O)C(=C)CC[C@@H]2C(C)C CC=CC[C@@]CC6))O)C=C)CC[C@@H]6CC)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,13-14,16H,4-8H2,1-3H3/t13-,14?,15+/m1/s1 URABJKMBRKSXSG-LOWNFYCTSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID000749 CID_91746712 allo-Aromadendrene epoxide allo-aromadendrene epoxide|epoxy-allo-alloaromadendrene|allo-aromadrene epoxide|epoxi-allo-aromadendrene|allo-Aromadendrene epoxide CID_91746712 CC1CCC2C1[C@@H]1[C@@H](C1(C)C)CCC12OC1 CCCCCC5[C@@H][C@@H]C3C)C))CCC7OC3 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9?,10?,11-,12?,13-,15?/m0/s1 XPGWKKLDFXNBPJ-GNSINPLFSA-N C1CC2C3CC3CCC3(CC3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 CC1(C)CO1 IMPPAT3_PHYID000750 CID_91746575 Selina-3,11-dien-6alpha-ol selina-3,11-dien-6alpha-ol|selina-3,11-dien-6-α-ol|selina-3,11-dien-6α-ol|selina-3,11-dien-6alpha-ol CID_91746575 CC1=CCCC2(C1[C@@H](O)C(CC2)C(=C)C)C CC=CCCCC6[C@@H]O)CCC6))C=C)C)))))C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,12-14,16H,1,5,7-9H2,2-4H3/t12?,13?,14-,15?/m0/s1 ORZBZGYCCWKLOF-YFXXHVASSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID000751 CID_6430765 (Z)-Methyl jasmonate (Z)-methyl jasmonate CID_6430765 CC/C=C\C[C@H]1C(=O)CC[C@@H]1C(=O)OC CC/C=C\C[C@H]C=O)CC[C@@H]5C=O)OC InChI=1S/C12H18O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h4-5,9-10H,3,6-8H2,1-2H3/b5-4-/t9-,10+/m1/s1 LQBORWCRYHAYHJ-OOMSKYPHSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C\C;CC(=O)C;COC(C)=O IMPPAT3_PHYID000752 CID_5352484 14-Hydroxy-9-epi-(E)-caryophyllene 14-hydroxy-9-epi-(e)-caryophyllene|14-hydroxy-9-epi(e)-caryophyllene|14-hydroxy-9-epi-e-caryophyllene|(e)-14-hydroxy-9-epi-caryophyllene|1 4-hydroxy-9-epi-(e)-caryophyllene|14-hydroxy-9-epi-( e )-caryophyllene|14-hydroxy-9-epi-(e)- caryophylleneb|14-hydroxy-9-epi-(e)-caryophyllene*|14-hydroxy-9-epi-trans-caryophyllene|caryophyllen (14-hydroxy-9-epi-|caryophyllene<14-hydroxy-9-epi-(e)> CID_5352484 OCC1(C)CC2C1CC/C(=C\CCC2=C)/C OCCC)CCC4CC/C=C\CCC9=C)))))/C InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- DFMBJBXEHZSTJQ-WZUFQYTHSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID000753 CID_102316377 (1S,6S,8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one mustakone CID_102316377 CC(C1CC[C@]2([C@H]3C1C2C(=O)C=C3C)C)C CCCCC[C@][C@H]C6C4C=O)C=C6C)))))))C)))))C InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10?,12?,13-,14?,15+/m1/s1 CTFSUCDHRVDRKG-GLYWTINESA-N CC1CCC2C3CCCC2C13 OC1CCC2C3CCCC2C13 O=C1C=CC2C3CCCC2C13 CC(=O)C=C(C)C IMPPAT3_PHYID000754 CID_91746673 8-alpha-11-Elemodiol 8α-11-elemodiol|8-α-11-elemodio CID_91746673 C=C[C@@H]1C[C@@H](O)C(C[C@H]1C(=C)C)C(O)(C)C C=C[C@@H]C[C@@H]O)CC[C@H]6C=C)C))))CO)C)C InChI=1S/C14H24O2/c1-6-10-7-13(15)12(14(4,5)16)8-11(10)9(2)3/h6,10-13,15-16H,1-2,7-8H2,3-5H3/t10-,11+,12?,13-/m1/s1 QKVCTWTVHSDDGI-ZGVCCVRISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;CO;C=C(C)C IMPPAT3_PHYID000755 CID_91746681 14-Oxy-alpha-muurolene 14-oxy-α-muurolene CID_91746681 O=CC1=CCC(C2C1CCC(=C2)C)C(C)C O=CC=CCCCC6CCC=C6)C))))))CC)C InChI=1S/C15H22O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h5,8-10,13-15H,4,6-7H2,1-3H3 DNHAZRYDTSOZHV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C=O)C;CC=C(C)C IMPPAT3_PHYID000756 CID_8042 Isopropyl myristate isopropyl myristate|iso -propyl myristate|isopropyl tetradecanoate|bisomel CID_8042 CHEMBL207602 CHEBI:90027 ZINC000008214588 0RE8K4LNJS SCHEMBL2442 MolPort-003-927-101 CCCCCCCCCCCCCC(=O)OC(C)C CCCCCCCCCCCCCC=O)OCC)C InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 AXISYYRBXTVTFY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000757 CID_8181 Methyl palmitate methyl hexadecanoate|methyl palmitate|methylhexadecanoate|methylpalmitate|palmitic acid methyl ester|Methyl palmitate|Methyl hexadecanoate|Methyl palmitate|methylhexadecanoate|hexadecanoic acid, methyl ester|hexadecanoic acid, methyl ester or methyl palmitate|hexadecanoic acid,methyl ester|methyl hexadecanoate (= methyl palmitate)|methyl hexadecanoate (=methyl palmitate)|methyl hexadecanoate,|Methyl palmitate|Methyl Palmitate CID_8181 CHEMBL335125 CHEBI:69187 ZINC000043871947 DPY8VCM98I SCHEMBL37365 MolPort-001-780-242 CCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCC=O)OC InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 FLIACVVOZYBSBS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000758 CID_8907 Isopropyl palmitate isopropyl hexadecanoate|isopropyl palmitate CID_8907 CHEMBL139055 CHEBI:84262 ZINC000008214589 8CRQ2TH63M SCHEMBL7743 MolPort-003-929-332 CCCCCCCCCCCCCCCC(=O)OC(C)C CCCCCCCCCCCCCCCC=O)OCC)C InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3 XUGNVMKQXJXZCD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000759 CID_8201 Methyl stearate methyl octadecanoate|methyl stearate|methyloctadecanoate|Methyl octadecanoate|Methyl stearate|methyl ester of octadecanoic acid|methyl ester of stearic acid|stearic acid methyl ester|octadecanoic acid methyl ester|methyl octadecanoate (= methyl stearate)|octadecanoic acid, methyl ester|Methyl Stearate CID_8201 CHEBI:69188 ZINC000067913216 8D4NXF3ZH7 SCHEMBL39262 MolPort-001-783-396 CCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 HPEUJPJOZXNMSJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000760 CID_12405 Docosane docosane|n-docosane|docosane|Docosane|n-Docosane|decosane|n-docosane (c-22)|n-docosane*|Docosane CID_12405 CHEBI:46050 ZINC000006920415 OW99Q363KO SCHEMBL60625 MolPort-003-926-308 CCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 HOWGUJZVBDQJKV-UHFFFAOYSA-N IMPPAT3_PHYID000761 CID_163263 Sclareol sclareol|sclareol|Sclareol|Sclareol|labd-14-ene-8,13-diol CID_163263 CHEMBL294740 CHEBI:9053 ZINC000003881344 B607NP0Q8Y SCHEMBL873931 MolPort-009-765-555 C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C C=C[C@@]CC[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 XVULBTBTFGYVRC-HHUCQEJWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;C=CC IMPPAT3_PHYID000762 CID_5318042 2-Hexen-1-OL (e)-2-hexenol|(e)-hex-2-en-1-ol|2-hexen-1-ol|2-hexenol|2-hexenol|(E)-2-hexenol|trans-2-hexene-1-ol|(e)-2-hexen-1-ol|trans-2-hexen-1-ol|trans-2-hexenol|trans-2 hexenol|trans-hex-2-en-1-01|trans-hex-2en- 1-01|(e)-2-hexen-1-o1|2-hexen-1-ol (e)|2-Hexen-1-OL CID_5318042 CHEMBL2228463 CHEBI:141205 ZINC000001726893 BVP79C4821 SCHEMBL75388 MolPort-001-793-740 CCC/C=C/CO CCC/C=C/CO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ ZCHHRLHTBGRGOT-SNAWJCMRSA-N C/C=C/C;CO IMPPAT3_PHYID000763 CID_61098 Linalyl propionate linalylpropionate|linalyl propionate|linalyl propanoate|linalyl propanoate c|Linalyl propionate CID_61098 CHEMBL3186660 CHEBI:174062 BI845A018T SCHEMBL538489 MolPort-002-507-363 CCC(=O)OC(CCC=C(C)C)(C=C)C CCC=O)OCCCC=CC)C)))))C=C))C InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3 WAQIIHCCEMGYKP-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID000764 CID_102024 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, cis- cis-carvyl acetate|(z)-carvyl acetate|cis-carvyl-acetate|2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, cis- CID_102024 ZINC000000404781 5481G91UGI SCHEMBL15914122 CC(=O)O[C@@H]1C[C@@H](CC=C1C)C(=C)C CC=O)O[C@@H]C[C@@H]CC=C6C))))C=C)C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m1/s1 YTHRBOFHFYZBRJ-VXGBXAGGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)OC;CC=C(C)C;C=C(C)C IMPPAT3_PHYID000765 CID_68252 Thymol acetate thymyl acetate|thymol acetate|thymyl acetate|Thymyl acetate|thymyl acetate|thymyl acetate*|Thymol acetate CID_68252 CHEMBL3343661 CHEBI:9583 ZINC000000899536 6I29126I5V SCHEMBL250091 MolPort-006-111-628 CC(=O)Oc1cc(C)ccc1C(C)C CC=O)OcccC)ccc6CC)C InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3 WFMIUXMJJBBOGJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID000766 CID_86608 alpha-Bergamotene alpha-bergamotene|bergamotene, alpha|α-bergamotene|(E)-alpha-bergamotene CID_86608,CID_13889654 CHEBI:62755 SCHEMBL15797848 CC(=CCCC1(C)C2CC=C(C1C2)C)C CC=CCCCC)CCC=CC6C6))C)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3 YMBFCQPIMVLNIU-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID000767 CID_5352653 (Z)-alpha-Bisabolene (z)-alpha-bisabolene|cis-alpha-bisabolene|(Z)-alpha-bisabolene|(z)-α-bisabolene|z-α-bisabolene|cis- α -bisabolene|(z )-α-bisabolene|(z)- α -bisabolene|(2)-α-bisabolene|(z)- α-bisabolene|(z)-α- bisabolene|(z)-α-bisabolene2|z-α-bisabolen,|(Z)-alpha-Bisabolene CID_5352653 CHEBI:49241 SCHEMBL9866541 CC(=CC/C=C(\C1CCC(=CC1)C)/C)C CC=CC/C=C\CCCC=CC6))C)))))/C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7- YHBUQBJHSRGZNF-AUWJEWJLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C(\C)C IMPPAT3_PHYID000768 CID_86597 alpha-Bisabolene alpha-Bisabolene CID_86597 CHEBI:49240 CC(=CCC=C(C1CCC(=CC1)C)C)C CC=CCC=CCCCC=CC6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3 YHBUQBJHSRGZNF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C IMPPAT3_PHYID000769 CID_5463721 Humulene epoxyde 1,2-humulene-epoxide|humulene epoxide i|humulene epoxyde ii|Humulene epoxide I CID_5463721 C/C/1=C\CC(C)(C)/C=C\CC2(C(CC1)O2)C C/C=C\CCC)C)/C=C\CCCCC\%11))O3))C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+ QTGAEXCCAPTGLB-ZYEZJADKSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CC=CCC1 C/C=C(\C)C;C/C=C\C;CC1OC1(C)C IMPPAT3_PHYID000770 CID_12398 Heptadecane heptadecane|n-heptadecane|heptadecane|Heptadecane|heptadeane|n- heptadecane|1-heptadecane|Heptadecane CID_12398 CHEMBL3185332 CHEBI:16148 ZINC000008217397 H7C0J39XUM SCHEMBL100536 MolPort-002-351-156 CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCC InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 NDJKXXJCMXVBJW-UHFFFAOYSA-N IMPPAT3_PHYID000771 CID_18027 2-Heptadecanone heptadecan-2-one|heptadecanone|2-heptadecanone|2-Heptadecanone CID_18027 CHEMBL3273575 ZINC000077293245 01M5W012RI SCHEMBL161232 CCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCC=O)C InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3 TVTCXPXLRKTHAU-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000772 CID_1711945 Farnesylacetone farnesyl acetone|Farnesylacetone|farnesylacetone|(5e,9e)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one|(e, e) -farnesyl acetone|(e,e)-farnesyl acetone|(e, e)-farnesyl acetone|(e,e)-farnesylacetone|Farnesylacetone CID_1711945 CHEMBL486207 CHEBI:67252 ZINC000012358879 3S0G4N267H SCHEMBL17273769 MolPort-005-306-293 C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C C/C=C\CC/C=C/CCC=O)C)))))/C)))))/CCC=CC)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ LTUMRKDLVGQMJU-IUBLYSDUSA-N C/C=C(\C)C;C/C=C(/C)C;CC(C)=O;CC=C(C)C IMPPAT3_PHYID000773 CID_527141 Mentha-1,4,8-triene p-mentha-1,4,8-triene CID_527141 CC1=CCC(=CC1)C(=C)C CC=CCC=CC6))C=C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,7H,1,5-6H2,2-3H3 SCBBUPSCKNUDCO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C;C=C(C)C(=CC)C IMPPAT3_PHYID000774 CID_6998 Salicylaldehyde 2-hydroxy-benzaldehyde|salicyladehyde|salicylaldehyde|salicylaldehyde|Salicylaldehyde|Salicylaldehyde|Salicyladehyde|2-hydroxybenzaldehyde CID_6998 CHEMBL108925 CHEBI:16008 ZINC000000896073 17K64GZH20 SCHEMBL15395 MolPort-000-871-199 O=Cc1ccccc1O O=Ccccccc6O InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H SMQUZDBALVYZAC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID000775 CID_14525 Fenchone fenchone|Fenchone CID_14525 CHEMBL2268554 CHEBI:4999 SCHEMBL57584 MolPort-002-536-693 O=C1C2(C)CCC(C1(C)C)C2 O=CCC)CCCC6C)C))C5 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 LHXDLQBQYFFVNW-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID000776 CID_442463 Chrysanthenone chrysanthenone|chrysanthenone|Chrysanthenone|Chrysanthenone CID_442463 CHEBI:3681 SCHEMBL2384039 CC1=CCC2C(=O)C1C2(C)C CC=CCCC=O)C6C4C)C InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3 IECBDTGWSQNQID-UHFFFAOYSA-N CC1C2CCCC1C2 OC1C2CCCC1C2 O=C1C2C=CCC1C2 CC=C(C)C;CC(=O)C IMPPAT3_PHYID000777 CID_519323 p-Mentha-1,5-dien-8-ol p-menth-1,5-dien-8-ol|p-mentha-1,5-dien-8-ol|p-Mentha-1,5-dien-8-ol|p-mentha- 1,5-dien-8-ol|p-mentha-1,5-dien 8-ol|p-mentha-1,5-dien-8-ol (α-phellandren-8-ol)|p-mentha-1,5-diene-8-ol|p-mentha-1.5-dien-8-ol|α-phellandren-8-ol|p-Mentha-1,5-dien-8-ol CID_519323 SCHEMBL3672407 CC1=CCC(C=C1)C(O)(C)C CC=CCCC=C6))CO)C)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3 FQEXRDMYDXBXEO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1;CO IMPPAT3_PHYID000778 CID_637563 Anethole (e)-anethol|(e)-anethole|(z)-anethol|anethol|anethole|anethole, trans-|e-anethole|oil of aniseed|trans-anethol|trans-anethole|(E)-anethole|(E)-Anethole|anethole|anethole, trans|(e )-anethole|trans‐anethole|(e)-anethole+|anethole*|trans-anethol+|Anethole CID_637563 CHEMBL452630 CHEBI:35616 ZINC000000967630 Q3JEK5DO4K SCHEMBL48599 MolPort-002-507-189 C/C=C/c1ccc(cc1)OC C/C=C/cccccc6))OC InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ RUVINXPYWBROJD-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C IMPPAT3_PHYID000779 CID_5283349 2,4-Decadienal (e,e)-2,4-decadienal|2,4-decadienal|2e4e-deca-24-dienal|trans, trans-2,4-decadienal|deca-2(e),4(e)-dienal|(e,e )-2,4-decadienal|(2e,4e)-2,4-decadienal|(e,e)-2,4-decadienol|(e.e.)-2-4-decadienal|(e.e)2-4-decadienal|2(e), 4(e)-decadienal|2(e), 4(z)-decadienal|trans,trans-2,4-decadienal|2,4-Decadienal CID_5283349 CHEMBL443949 CHEBI:149547 ZINC000002014252 3G88X2RK09 SCHEMBL229020 MolPort-003-927-283 CCCCC/C=C/C=C/C=O CCCCC/C=C/C=C/C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+ JZQKTMZYLHNFPL-BLHCBFLLSA-N C/C=C/C=C/C=O IMPPAT3_PHYID000780 CID_381152 Piperitenone (+)-piperitenone|piperitenone|piperitenone|Piperitenone|pipéritenone|Piperitenone CID_381152 CHEMBL54161 CHEBI:17304 ZINC000018157343 IKR841W74D SCHEMBL220677 MolPort-001-787-631 CC1=CC(=O)C(=C(C)C)CC1 CC=CC=O)C=CC)C))CC6 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 HKZQJZIFODOLFR-UHFFFAOYSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCC=CC1=O CC1=CC(=O)C(=C(C)C)CC1 IMPPAT3_PHYID000781 CID_101731 beta-Patchoulene beta-patchoulene|patchoulene, beta-|β-patchoulene|β-patchoulenes|patchoulene|beta-patchoulene|patchoulene*|β-patchoulene c|beta-Patchoulene CID_101731 SCHEMBL6014077 CC1CCC2=C1CC1CCC2(C1(C)C)C CCCCC=C5CCCCC7C5C)C))C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3 CSKINCSXMLCMAR-UHFFFAOYSA-N C1CC2CC3CCC(C3)C2C1 C1CC2CC3CCC(C3)C2C1 C1CC2=C(C1)C1CCC(C2)C1 CC(=C(C)C)C IMPPAT3_PHYID000782 CID_12300073 (+)-Endo-beta-bergamotene beta-bergamotene|β-bergamotene CID_12300073 CHEBI:61678 ZINC000062612248 CC(=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2)C CC=CCC[C@@]C)[C@H]CCC=C)[C@@H]6C6))))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 DGZBGCMPRYFWFF-KKUMJFAQSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID000783 CID_5319706 Methyl linolenate methyl linolenate|Methyl linolenate|Methyl linolenate|linolenic acid methyl ester|linolenic acid, methyl ester|methyl linolenate|methyl-linolenate|Methyl linolenate|Methyl Linolenate CID_5319706 CHEMBL1172198 CHEBI:133634 ZINC000012405245 0S1NS923K6 SCHEMBL55951 MolPort-003-937-572 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- DVWSXZIHSUZZKJ-YSTUJMKBSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID000784 CID_115244 Stachydrine stachydrine|l-stachydrine CID_115244 CHEMBL1456892 CHEBI:35280 S1L688345C SCHEMBL232688 MolPort-003-873-296 [O-]C(=O)[C@@H]1CCC[N+]1(C)C [O-]C=O)[C@@H]CCC[N+]5C)C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N C1CCCC1 C1CCNC1 C1CC[NH2+]C1 CC(=O)[O-];C[N+](C)(C)C IMPPAT3_PHYID000785 CID_5318516 Pellitorine (e,e)-n-(2-methylpropyl)-2,4-decadienamide|(e,e)-pellitorine|n-isobutyl-2e,4e-decadienamide|pellitorine|Deca-trans-2-trans-4-dienamide, N-isobutyl|Deca-trans-2,trans-4-dienamide, N-isobutyl|Pellitorine|n-isobutyldeca-trans-2-trans-4-dienamide CID_5318516 CHEMBL271242 CHEBI:69686 ZINC000013838505 8IS5231171 SCHEMBL258097 MolPort-001-740-217 CCCCC/C=C/C=C/C(=O)NCC(C)C CCCCC/C=C/C=C/C=O)NCCC)C InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+ MAGQQZHFHJDIRE-BNFZFUHLSA-N C/C=C/C=C/C(=O)NC IMPPAT3_PHYID000786 CID_441447 Homostachydrine (s)-homostachydrine CID_441447 CHEBI:157781 0465W9H168 [O-]C(=O)[C@@H]1CCCC[N+]1(C)C [O-]C=O)[C@@H]CCCC[N+]6C)C InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/t7-/m0/s1 XULZWQRXYTVUTE-ZETCQYMHSA-N C1CCCCC1 C1CCNCC1 C1CC[NH2+]CC1 CC(=O)[O-];C[N+](C)(C)C IMPPAT3_PHYID000787 CID_23305200 [(2R,3R,5S,9S,11R)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl] (E)-2-methylbut-2-enoate alpha-peroxyachifolid CID_23305200 C/C=C(/C(=O)O[C@]1(C)[C@H](O)C[C@@H]2[C@@H](C3C41OO[C@@]3(C=C4)C)OC(=O)C2=C)\C C/C=C/C=O)O[C@]C)[C@H]O)C[C@@H][C@@H]CC7OO[C@@]5C=C6))C))))))OC=O)C5=C)))))))))))\C InChI=1S/C20H24O7/c1-6-10(2)16(22)25-19(5)13(21)9-12-11(3)17(23)24-14(12)15-18(4)7-8-20(15,19)27-26-18/h6-8,12-15,21H,3,9H2,1-2,4-5H3/b10-6+/t12-,13+,14-,15?,18+,19+,20?/m0/s1 UMHHYRUGXILZJB-MLRBWLPBSA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 C/C=C(\C)C(=O)OC;CO;COOC;CC=CC;C=C1CCOC1=O IMPPAT3_PHYID000788 CID_5281131 Anacyclin anacyclin CID_5281131 CHEBI:2698 CCCC#CC#CCC/C=C/C=C/C(=O)NCC(C)C CCCC#CC#CCC/C=C/C=C/C=O)NCCC)C InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ CAZNLADLZFVEBY-SQIWNDBBSA-N CC#CC#CC;C/C=C/C=C/C(=O)NC IMPPAT3_PHYID000789 CID_27208 beta-Bisabolol beta-bisabolol|bisabolol, beta|beta-bisabolol CID_27208 SCHEMBL6519813 CC(=CCCC(C1(O)CCC(=CC1)C)C)C CC=CCCCCO)CCC=CC6))C)))))C)))))C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3 WTVHAMTYZJGJLJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID000790 CID_1549992 Bisabolol bisabolol|d-alpha-bisabolol|(+)-α-bisabolol|alpha bisabolol (+)|(-bisabolol|Bisabolol CID_1549992 CHEMBL1171719 ZINC000001609418 36HQN158VC SCHEMBL24988 MolPort-020-015-946 CC(=CCC[C@]([C@@H]1CCC(=CC1)C)(O)C)C CC=CCC[C@][C@@H]CCC=CC6))C)))))O)C)))))C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 RGZSQWQPBWRIAQ-LSDHHAIUSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID000791 CID_5490298 Luteolin-7,3'-di-O-gflucoside luteolin-37-di-o-glucoside CID_5490298 CHEMBL1744031 CHEBI:167535 ZINC000072129823 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 BISZYPSIZGKOFA-IPOZFMEPSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID000792 CID_442664 Vicenin-2 vicenin 2|vicenin-2|vicenin ii|vincenin-2(6,8-di-c-glucosylapigenin) CID_442664 CHEMBL1442950 CHEBI:69814 ZINC000004098604 SCHEMBL5826175 MolPort-039-141-945 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 FIAAVMJLAGNUKW-VQVVXJKKSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;c=O;COC;cO;coc IMPPAT3_PHYID000793 CID_131752230 8-Angeloylegelolide 8-angeloyl egelolide CID_131752230 CHEBI:175420 C/C=C(/C(=O)OC1CC(C)(O)c2c(C3C1C(C)C(=O)O3)c(oc2)C)\C C/C=C/C=O)OCCCC)O)ccCC7CC)C=O)O5)))))coc5))C)))))))))\C InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6+ UUYOHEAYCPQMKY-RMKNXTFCSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3COCC3C2O1 O=C1CC2CCCc3cocc3C2O1 C/C=C(\C)C(=O)OC;CO;COC(=O)C;coc IMPPAT3_PHYID000794 CID_189086 Dihydroreynosin dihydroreynosin CID_189086 CHEMBL272177 ZINC000006066947 C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O C=CCC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,15-/m0/s1 JWBPWNWPEVPCMJ-DMLGPZFASA-N CC1CC2CCC3CCCC(C)C3C2C1 CC1CCCC2CCC3CC(O)OC3C12 C=C1CCCC2CCC3CC(=O)OC3C12 C=C(C)C;COC(=O)C;CO IMPPAT3_PHYID000795 CID_1292 Mandelic acid Mandelic acid CID_1292 CHEMBL1609 CHEBI:35825 NH496X0UJX SCHEMBL1050 MolPort-000-144-484 OC(c1ccccc1)C(=O)O OCcccccc6))))))C=O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) IWYDHOAUDWTVEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CC(=O)O IMPPAT3_PHYID000796 CID_8091 Methyl octanoate methyl octanoate|methyl ester of caprylic acid|methyl caprylate|methyloctanoate|methyl octaonate|methyl-caprylate|Methyl octanoate CID_8091 CHEMBL3183908 CHEBI:87432 ZINC000001666990 7MO740X6QL SCHEMBL27416 MolPort-003-927-941 CCCCCCCC(=O)OC CCCCCCCC=O)OC InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 JGHZJRVDZXSNKQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000797 CID_177599569 Isoapressin isoapressin|isoapressin CID_177599569 CC(=O)O[C@]1(C)[C@H](O)CC2C(C3C41OO[C@@]3(C=C4)C)OC(=O)C2=C CC=O)O[C@]C)[C@H]O)CCCCC7OO[C@@]5C=C6))C))))))OC=O)C5=C InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10?,11-,12?,13?,15-,16-,17?/m1/s1 GWCCKOPANXZXHK-QZNHEWRWSA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 CC(=O)OC;CO;COOC;CC=CC;C=C1CCOC1=O IMPPAT3_PHYID000798 CID_177399030 10-Isovaleroyldesacetylisoapressin 10-Isovaleroyldesacetylisoapressin|10-isovaleroyldesacetylisoapressin CID_177399030 CC(CC(=O)O[C@]1(C)[C@H](O)C[C@@H]2[C@@H]([C@@H]3[C@@]41OO[C@@]3(C=C4)C)OC(=O)C2=C)C CCCC=O)O[C@]C)[C@H]O)C[C@@H][C@@H][C@@H][C@]7OO[C@@]5C=C6))C))))))OC=O)C5=C))))))))))))C InChI=1S/C20H26O7/c1-10(2)8-14(22)25-19(5)13(21)9-12-11(3)17(23)24-15(12)16-18(4)6-7-20(16,19)27-26-18/h6-7,10,12-13,15-16,21H,3,8-9H2,1-2,4-5H3/t12-,13+,15-,16-,18+,19+,20-/m0/s1 ZQTWAASWTVPCPV-HBBIZSTPSA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 CC(=O)OC;CO;COOC;CC=CC;C=C1CCOC1=O IMPPAT3_PHYID000799 CID_177574097 8-Tigloyldesacetylezomontanin 8-Tigloyldesacetylezomontanin|8-tigloyldesacetylezomontanin CID_177574097 C/C=C(/C(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@@](OO2)(C=C3)C)\C C/C=C/C=O)O[C@H]C[C@@]C)O)[C@@][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@]OO5))C=C5))C)))))))))\C InChI=1S/C20H24O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h6-8,12-15,23H,3,9H2,1-2,4-5H3/b10-6+/t12-,13+,14-,15-,18-,19+,20+/m0/s1 OPFLLZPIXLWOST-AXSLEILASA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 C/C=C(\C)C(=O)OC;CO;C=C1CCOC1=O;COOC;CC=CC IMPPAT3_PHYID000800 CID_5204 5-[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole d-sesamin|sesamin, d-|sesamin,(+)|(+)-sesamin|sesamin CID_5204 CHEMBL1904496 SCHEMBL94518 MolPort-004-955-154 C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2 COccO5)cccc6))COCCC5COC5cccccc6)OCO5 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 PEYUIKBAABKQKQ-UHFFFAOYSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 c1cOCO1;COC IMPPAT3_PHYID000801 CID_5459840 20-Hydroxyecdysone 20-hydroxyecdysone|20-hydroxy ecdysone(β-ecdysone)|beta-ecdysone|commisterone|ecdysterone CID_5459840 CHEMBL224128 CHEBI:16587 ZINC000238809241 779A7KPL0Y SCHEMBL22086 MolPort-002-507-287 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]CCCO)C)C))))O))O)C))))))C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 NKDFYOWSKOHCCO-YPVLXUMRSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID000802 CID_19212 Ecdysone alpha-ecdysone|ecdysone CID_19212 CHEMBL549300 CHEBI:16688 ZINC000004228274 RH692X7B7B SCHEMBL23780 MolPort-003-933-119 O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C O[C@@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))CCCO)C)C InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 UPEZCKBFRMILAV-JMZLNJERSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID000803 CID_547869 2-Tritriacontanone tritriacontanone CID_547869 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3 NJPSQBXYMKTWBI-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000804 CID_85649907 17-Pentatriacontanol 17-pentatriacontanol|17 - pentatriacontanol|17-penta-triacontanol|pentatriacontan-17-ol CID_85649907 CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))))O InChI=1S/C35H72O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3 RPCJTZNNAZELOQ-UHFFFAOYSA-N CO IMPPAT3_PHYID000805 CID_12413 Pentatriacontane n-pentatriacontane|pentatriacontane|Pentatriacontane CID_12413 ZINC000062238214 KP13LFH341 SCHEMBL198663 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 VHQQPFLOGSTQPC-UHFFFAOYSA-N IMPPAT3_PHYID000806 CID_129687427 6-Pentatriacontanone 6-pentatriacontanone|6- pentatria contanone|pentatriacontan-6-one CID_129687427 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCC InChI=1S/C35H70O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-35(36)33-31-6-4-2/h3-34H2,1-2H3 SVCXYYKEVJJKMX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000807 CID_12412 Hexatriacontane hexatriacontane|n-hexatriacontane|Hexatriacontane CID_12412 CHEBI:72688 ZINC000006920425 ZX65M35102 SCHEMBL199066 MolPort-003-933-010 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 YDLYQMBWCWFRAI-UHFFFAOYSA-N IMPPAT3_PHYID000808 CID_322598 1-Methylpyrrolidine-3-carboxylic acid 1-methylpyrrolidine-3-carboxylic acid|achyranthine|achyranthine CID_322598 SCHEMBL992118 MolPort-001-794-865 CN1CCC(C1)C(=O)O CNCCCC5)C=O)O InChI=1S/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9) LJGFIWDOHOWUOY-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)O;CN(C)C IMPPAT3_PHYID000809 CID_545660 3-Tritriacontanone 3-tritriacontanone|4-tritriacontanone|tritriacontan-3-one|3-tritriacontanone|Tritriacontan-3-one CID_545660 ZINC000085974437 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC InChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3 AJSCLJOGICXEJM-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000810 CID_12411 Tritriacontane n-tritriacontane|tritriacontane|Tritriacontane|tritriacontane-n CID_12411 CHEBI:9751 ZINC000006920432 4Y81Q52008 SCHEMBL197712 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 SUJUOAZFECLBOA-UHFFFAOYSA-N IMPPAT3_PHYID000811 CID_441828 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one inokosterone CID_441828 CHEBI:27495 ZINC000008234185 SCHEMBL143421 MolPort-020-005-976 OC[C@@H](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C OC[C@@H]CC[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O))))C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 JQNVCUBPURTQPQ-GYVHUXHASA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID000812 CID_101638317 Saponin A saponin a CID_101638317 ZINC000255265205 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H76O19/c1-20-28(53)30(55)34(59)40(62-20)66-36-31(56)29(54)24(18-49)63-41(36)67-37-33(58)32(57)35(39(60)61)65-42(37)64-27-10-11-45(5)25(46(27,6)19-50)9-12-48(8)38(45)23(51)15-21-22-16-43(2,3)17-26(52)44(22,4)13-14-47(21,48)7/h15,20,22,24-38,40-42,49-50,52-59H,9-14,16-19H2,1-8H3,(H,60,61)/t20-,22-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 SMRPGWBDLOQHOS-VOQKIMHTSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID000813 CID_21606141 Saponin B saponin b CID_21606141 ZINC000255261151 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C48H78O17/c1-22-30(51)33(54)36(57)39(60-22)64-38-35(56)32(53)26(21-50)62-41(38)65-37-34(55)31(52)25(20-49)61-40(37)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 QMJCVEOVVBBZDW-SUBRLUMASA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID000814 CID_156150 1-Tritriacontanol 1-tritriacontanol|tritriacontanol|Tritriacontanol CID_156150 SCHEMBL810872 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3 ZERSFCCIRKUIFX-UHFFFAOYSA-N CO IMPPAT3_PHYID000815 CID_5195001 10-Tricosanone 10-tricosanone CID_5195001 ZINC000086001458 CCCCCCCCCCCCCC(=O)CCCCCCCCC CCCCCCCCCCCCCC=O)CCCCCCCCC InChI=1S/C23H46O/c1-3-5-7-9-11-12-13-14-16-18-20-22-23(24)21-19-17-15-10-8-6-4-2/h3-22H2,1-2H3 YQAGGUFIAQCPGU-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000816 CID_11021533 Andrachamine andrachamine CID_11021533 ZINC000137415982 CCC[C@H](C[C@@H]1CCC[C@@H](N1)C[C@H](CCC)O)O CCC[C@H]C[C@@H]CCC[C@@H]N6)C[C@H]CCC)))O)))))))))O InChI=1S/C15H31NO2/c1-3-6-14(17)10-12-8-5-9-13(16-12)11-15(18)7-4-2/h12-18H,3-11H2,1-2H3/t12-,13+,14+,15- YASYAQIAFYRYBX-PYHGIMPFSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC IMPPAT3_PHYID000817 CID_10682466 Andrachcine andrachcine CID_10682466 ZINC000039171917 CCC[C@H](C[C@@H]1CC=C[C@H](N1C)C[C@@H](CC)O)O CCC[C@H]C[C@@H]CC=C[C@H]N6C))C[C@@H]CC))O)))))))))O InChI=1S/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14+,15+/m0/s1 VTAUDMKQDLSFJI-BYNSBNAKSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=CC;CN(C)C;CO IMPPAT3_PHYID000818 CID_3220 Emodin emodin|emodol|frangula emodin|rheum-emodin|emodin|emodin|Emodin|Emodin|emodol|Emodol|Frangula emodin|emodol|Rheum-emodin|archin(emodin) CID_3220 CHEMBL289277 CHEBI:42223 ZINC000003824868 KA46RNI6HN SCHEMBL177689 MolPort-000-165-354 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O CcccO)ccc6)C=O)ccC6=O))cO)ccc6)O InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID000819 CID_119 gamma-Aminobutyric acid γ-aminobutyric acid|gaba|gamma-aminobutyric acid|butyric acid, 4-amino|butyric acid, gamma-amino|gamma-butyric acid CID_119 CHEMBL96 CHEBI:59888 ZINC000001532620 2ACZ6IPC6I SCHEMBL4878 MolPort-000-146-216 NCCCC(=O)O NCCCC=O)O InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N CN;CC(=O)O IMPPAT3_PHYID000820 CID_21902456 Potassium butanedioate potasium-succinate|potassium-succinate CID_21902456 [O-]C(=O)CCC(=O)[O-].[K+] [O-]C=O)CCC=O)[O-].[K+] InChI=1S/C4H6O4.K/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-2 PWARIDJUMWYDTK-UHFFFAOYSA-L CC(=O)[O-];[K+] IMPPAT3_PHYID000821 CID_631338 Warabisterone ponasteroside a|ponasteroside-a CID_631338 OCC1OC(OC2CC3C(=O)C=C4C(C3(CC2O)C)CCC2(C4(O)CCC2C(C(CCC(C)C)O)(O)C)C)C(C(C1O)O)O OCCOCOCCCC=O)C=CCC6CC%10O)))C))CCCC6O)CCC5CCCCCC)C))))O))O)C))))))C))))))))))))CCC6O))O))O InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3 CNAKQRUFJWYXIC-UHFFFAOYSA-N CC1CC2C3CCCC3CCC2C2CCC(CC3CCCCC3)CC12 OC1CC2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC12 O=C1C=C2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC12 CO;COC(OC)C;CC(=O)C=C(C)C IMPPAT3_PHYID000822 CID_12315102 Rubrosterone rubrosterone|Rubrosterone CID_12315102 CHEMBL2087163 ZINC000006067810 SCHEMBL13649197 MolPort-046-153-808 O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1=O)C O=CC=C[C@@H][C@@][C@H]6C[C@@H]O)[C@H]C6)O)))))C))CC[C@][C@@]6O)CCC5=O)))))C InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1 OMQCWEJQYPUGJG-DTDIXVHCSA-N CC1CC2C3CCC(C)C3CCC2C2CCCCC12 OC1CC2C3CCC(O)C3CCC2C2CCCCC12 O=C1CCC2C3=CC(=O)C4CCCCC4C3CCC12 CC(=O)C=C(C)C;CO;CC(=O)C IMPPAT3_PHYID000823 CID_13909684 Chikusetsusaponin iva calenduloside f|chikusetsusaponin iva CID_13909684 CHEMBL1095348 CHEBI:67977 ZINC000085643466 T3FU6ZPR5V SCHEMBL2987898 MolPort-039-338-664 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 YOSRLTNUOCHBEA-SGVKAIFKSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID000824 CID_637855 Chikusetsusaponin-IVa methyl ester chikusetsusaponin iva methyl ester CID_637855 CHEMBL1773984 CHEBI:67978 ZINC000096085897 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)OC)))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,35-,36+,40-,41+,42+,43-/m0/s1 XPORLJWHBRUXGD-HWIUFREPSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;COC(C)=O IMPPAT3_PHYID000825 CID_11815492 Ginsenoside Ro ginsenoside ro|chikusetsusaponin v CID_11815492 CHEMBL488317 CHEBI:67981 ZINC000238809232 OF1PLT74Q8 SCHEMBL22761640 MolPort-020-006-019 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 NFZYDZXHKFHPGA-QQHDHSITSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID000826 CID_9548717 Oleanane oleanane CID_9548717 CHEBI:36481 ZINC000064624173 CC1(C)CC[C@]2([C@@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C CCC)CC[C@][C@@H]C6)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1 VCNKUCWWHVTTBY-KQCVGMHHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 IMPPAT3_PHYID000827 CAS_129885-23-0 Spilanthene spilanthene OCC1OC(OC2CCC3(C(=C2C)C2OC(=O)C(C2(CC3)O)C)C)C(C(C1O)O)O OCCOCOCCCCC=C6C))COC=O)CC5CC9))O))C))))))C))))))CCC6O))O))O InChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3 XJIHHYMEBKDQFZ-UHFFFAOYSA-N CC1CC2CCC3CCC(CC4CCCCC4)CC3C2C1 OC1CC2CCC3CCC(OC4CCCCO4)CC3C2O1 O=C1CC2CCC3CCC(OC4CCCCO4)C=C3C2O1 CO;COC(OC)C;CC(C)=C(C)C;COC(=O)C IMPPAT3_PHYID000828 CID_11506817 (2e,6e,8e)-n-(2-Methylpropyl)-2,6,8-decatrienamide spilanthol|n-isobutyl-2,6,8-decatrienamide (spilanthol)|spilanthol|Spilanthol CID_11506817 ZINC000096328572 6K2O4RQ57D SCHEMBL614839 C/C=C/C=C/CC/C=C/C(=O)NCC(C)C C/C=C/C=C/CC/C=C/C=O)NCCC)C InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6+,11-10+ BXOCHUWSGYYSFW-RXTMUMTRSA-N C/C=C/C=C/C;C/C=C/C(=O)NC IMPPAT3_PHYID000829 CID_10469 Hexacosanoic acid cerotic acid|cerotic-acid|hexacosanoic acid|cerotic acid|cerotic-acid|hexacosanoic|Hexacosanoic Acid CID_10469 CHEMBL464787 CHEBI:31009 ZINC000006920381 D42CQN6P36 SCHEMBL134632 MolPort-003-895-996 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) XMHIUKTWLZUKEX-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000830 CID_164689 Dipotassium malate dipotassium malate|potassium malate CID_164689 5YO4AE78DB SCHEMBL95331 MolPort-006-111-941 [O-]C(=O)CC(C(=O)[O-])O.[K+].[K+] [O-]C=O)CCC=O)[O-]))O.[K+].[K+] InChI=1S/C4H6O5.2K/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2 SVICABYXKQIXBM-UHFFFAOYSA-L CC(=O)[O-];CO;[K+] IMPPAT3_PHYID000831 CID_129706500 (z)-Dec-2-en-6,8-diynoic acid isobutylamide (z)dec-2-en-6,8-diynoic acid isobutylamide CID_129706500 ZINC000225000623 CC#CC#CCC/C=C\C(=O)NCC(C)C CC#CC#CCC/C=C\C=O)NCCC)C InChI=1S/C14H19NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b11-10- ZERNNWQXDADXOF-KHPPLWFESA-N CC#CC#CC;C/C=C\C(=O)NC IMPPAT3_PHYID000832 CID_92033736 (z)-Non-2-en-6,8-diynoic acid isobutylamide (z)non-2-en-6,8-diynoic acid isobutylamide CID_92033736 CC(CNC(=O)/C=C\CCC#CC#C)C CCCNC=O)/C=C\CCC#CC#C)))))))))))C InChI=1S/C13H17NO/c1-4-5-6-7-8-9-10-13(15)14-11-12(2)3/h1,9-10,12H,7-8,11H2,2-3H3,(H,14,15)/b10-9- RITIPEBSFZSULI-KTKRTIGZSA-N C/C=C\C(=O)NC;C#CC#CC IMPPAT3_PHYID000833 CID_14259836 (2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide 2(e)n-(2-methylbutyl)-2-undecene-8,10-diynamide CID_14259836 CC(CC)CNC(=O)/C=C/CCCCC#CC#C CCCC))CNC=O)/C=C/CCCCC#CC#C InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+ GVXYCOGZGQWTFZ-OUKQBFOZSA-N C/C=C/C(=O)NC;C#CC#CC IMPPAT3_PHYID000834 CID_12105 3-Methylbenzaldehyde 3-methylbenzaldehyde|m-tolualdehyde CID_12105 CHEMBL4475423 CHEBI:28476 ZINC000000896722 OWH6650C4Y SCHEMBL65797 MolPort-000-158-669 O=Cc1cccc(c1)C O=Ccccccc6)C InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 OVWYEQOVUDKZNU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID000835 CID_68316 Perillene perillen|perillene|perillene|Perillene|Perillene|perillene+ CID_68316 CHEBI:74039 ZINC000001846557 SCHEMBL310752 MolPort-044-726-319 CC(=CCCc1cocc1)C CC=CCCccocc5))))))))C InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3 XNGKCOFXDHYSGR-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC=C(C)C;coc IMPPAT3_PHYID000836 CID_642520 (R)-4-Isopropylcyclohex-2-enone cryptone|cryptone|Cryptone|Cryptone|(r)-4-isopropylcyclohex-2-enone|4-isopropenylcyclohex-2-enone|(R)-4-Isopropylcyclohex-2-enone CID_642520 ZINC000004429301 H55SR1JVXM SCHEMBL3986168 CC([C@H]1CCC(=O)C=C1)C CC[C@H]CCC=O)C=C6))))))C InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3/t8-/m1/s1 AANMVENRNJYEMK-MRVPVSSYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=CC IMPPAT3_PHYID000837 CID_61041 Safranal safranal|satranal|safranal|2,6,6-trimethyl-1,3-cyclohexadien-1-carboxaldehyde(safranal)|2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde|Safranal CID_61041 CHEMBL3183495 CHEBI:53169 ZINC000001851022 4393FR07EA SCHEMBL23561 MolPort-003-960-107 O=CC1=C(C)C=CCC1(C)C O=CC=CC)C=CCC6C)C InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 SGAWOGXMMPSZPB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=C(C=O)CCC=C1 IMPPAT3_PHYID000838 CID_61455 Hexyl isovalerate hexyl isovalerate|hexyl 3-methylbutanoate|hexyl isopentanoate CID_61455 ZINC000001850757 5FJ2M7YCY6 SCHEMBL573930 CCCCCCOC(=O)CC(C)C CCCCCCOC=O)CCC)C InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3 RSDDTPVXLMVLQE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000839 CID_89488 Phellandral phellandral|phellandral|Phellandral|p-menth-1-en-7-al†|Phellandral CID_89488 CHEBI:167401 O55U5SW7ZR SCHEMBL220029 O=CC1=CCC(CC1)C(C)C O=CC=CCCCC6))CC)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 AEVLWICMAHGAMS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C=O)C IMPPAT3_PHYID000840 CID_530426 Isoledene isoledene|Isoledene CID_530426 CC1CCC2C(C3=C1CCC3C)C2(C)C CCCCCCC=C7CCC5C))))))C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3 NUQDPKOFUKFKFD-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2=C(C1)C1CC1CCC2 CC(=C(C)C)C IMPPAT3_PHYID000841 CID_12308843 (-)-Cyperene cyperene i|cyperene I|cyperene|cyperene|Cyperene|Cyperene|(-)-Cyperene CID_12308843 SCHEMBL2693066 CC1=C2C[C@@H]3C([C@@]2(CC1)[C@H](C)CC3)(C)C CC=CC[C@@H]C[C@@]5CC8))[C@H]C)CC6))))C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1 RTBLDXVIGWSICW-JMSVASOKSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=C2CC3CCCC2(CC1)C3 CC(=C(C)C)C IMPPAT3_PHYID000842 CID_57339298 beta-Copaene beta-copaene|beta-Copaene|β-copaene|beta copaene|beta-copaene|beta-copaene|β- copaene CID_57339298 CHEBI:64799 CC([C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=C)CC3)C)C CC[C@@H]CC[C@][C@@H][C@H]6C4C=C)CC6))))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 UPVZPMJSRSWJHQ-XIQJJJERSA-N CC1CCC2C3CCCC2C13 CC1CCC2C3CCCC2C13 C=C1CCC2C3CCCC2C13 C=C(C)C IMPPAT3_PHYID000843 CID_25913 1-Pentadecene 1-pentadecene|pentadec-1-ene|l-pentadecene|pentadecene CID_25913 CHEBI:77506 ZINC000001708386 KH577LIA74 SCHEMBL35122 MolPort-003-928-062 CCCCCCCCCCCCCC=C CCCCCCCCCCCCCC=C InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 PJLHTVIBELQURV-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000844 CID_11310616 Kessane kessane|kessane|Kessane|Kessane|Kessane CID_11310616 ZINC000195872877 C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C C[C@@H]CC[C@@H][C@@H]5C[C@H]CC[C@]7C)OC6C)C InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15+/m1/s1 QRVMFXFSGYDNJI-HVNMYJMUSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC IMPPAT3_PHYID000845 CID_14038847 beta-Oplopenone beta-oplopenone|beta-Oplopenone|β-oplopenone|beta-oplopenone|β- oplopenone|beta-Oplopenone CID_14038847 ZINC000034212910 CC([C@@H]1CCC(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C)C CC[C@@H]CCC=C)[C@H][C@H]6[C@H]CC5))C=O)C)))))))))C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m0/s1 YKWVCZPTAAKDIY-XQLPTFJDSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 C=C(C)C;CC(C)=O IMPPAT3_PHYID000846 CID_92842 alpha-Amyrenyl acetate amyrin acetate|α-amyrin aceate|α-amyrin acetate|alpha amyrin acetate|alpha-amyrin acetate|alpha-amyrin-acetate CID_92842 CHEMBL471754 ZINC000003984053 266N1630AL SCHEMBL3486683 MolPort-035-706-459 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1 UDXDFWBZZQHDRO-NSTYLNEOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID000847 CID_9987141 alpha-Amyrin linoleate alpha-amyrin linoleate CID_9987141 SCHEMBL4421505 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C CCCCC/C=C\C/C=C\CCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h14-15,17-18,26,36-37,39-41,43H,10-13,16,19-25,27-35H2,1-9H3/b15-14-,18-17-/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1 WFLXMZSTVQZYRO-SOLHQXLDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;C/C=C\C;CC(=O)OC IMPPAT3_PHYID000848 CID_12443309 Telekin eudesmanolide|telekin|Telekin|eudesmanolide CID_12443309 CHEMBL406233 ZINC000029133928 MolPort-023-274-350 O=C1O[C@H]2[C@@H](C1=C)C[C@@]1([C@](C2)(C)CCCC1=C)O O=CO[C@H][C@@H]C5=C))C[C@@][C@]C6)C)CCCC6=C))))))O InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1 LIDPBIULZNRIJE-QHSBEEBCSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID000849 CID_72503 Polygodial polygodial|Polygodial|tadeonal CID_72503 CHEMBL254550 CHEBI:8305 ZINC000004098293 A00RAV0W57 SCHEMBL258239 MolPort-006-822-493 O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O O=C[C@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C=O InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 AZJUJOFIHHNCSV-KCQAQPDRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=O;CC=C(C=O)C IMPPAT3_PHYID000850 CID_9548706 (-)-Germacrene A germacrene A|Germacrene a|Germacrene A|germacrene a|germacrenea|germecrene-a|germacrene a|germacrene a (cas)|Germacrene a|Germacrene A|germacrene a|germacrenea|germecrene-a|germacrene a|germacrene a (cas)|germacrene|germacrene a*|(+)-germacrene a CID_9548706,CID_5835162,CID_9548705 CHEBI:36515 ZINC000064624190 C/C/1=C\CC/C(=C/C[C@H](CC1)C(=C)C)/C C/C=C\CC/C=C/C[C@H]CC\%10))C=C)C)))))/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1 XMRKUJJDDKYUHV-SDFJSLCBSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID000851 CID_70699351 stigmast-5-en-3beta-yl beta-D-glucopyranoside sitosterol and its glucoside|sitosterol glucoside|sitosterol-glucoside|sitosteryl glucoside CID_70699351 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H]CC6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 NPJICTMALKLTFW-NEOYQNEMSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID000852 CID_94485 Tetratriacontanoic acid tetratriacontanoic acid|Tetratriacontanoic acid CID_94485 CHEBI:76216 ZINC000059065631 VE67QZ85C0 SCHEMBL135988 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36) UTGPYHWDXYRYGT-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID000853 CID_8103 1-Hexanol 1-hexanol|hexan-1-ol|hexanol|1-hexanol|hexanol|Hexanol|1- hexanol|hexan-1-01|hexan- 1-ol|hexanol d|hexanol*|i-hexanol|1-Hexanol CID_8103 CHEMBL14085 CHEBI:87393 ZINC000001699882 6CP2QER8GS SCHEMBL1877 MolPort-001-779-716 CCCCCCO CCCCCCO InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 ZSIAUFGUXNUGDI-UHFFFAOYSA-N CO IMPPAT3_PHYID000854 CID_17095 1-Tridecene 1-tridecene|l-tridecene CID_17095 CHEMBL3186542 CHEBI:89815 ZINC000001718855 5B0U2S314C SCHEMBL34457 MolPort-001-792-157 CCCCCCCCCCCC=C CCCCCCCCCCCC=C InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3 VQOXUMQBYILCKR-UHFFFAOYSA-N C=CC IMPPAT3_PHYID000855 CID_77932 Diisopropyl disulfide diisopropyl disulfide CID_77932 CHEBI:173637 ZINC000001674078 BP550P623A SCHEMBL224884 MolPort-003-941-790 CC(SSC(C)C)C CCSSCC)C))))C InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3 LZAZXBXPKRULLB-UHFFFAOYSA-N CSSC IMPPAT3_PHYID000856 CID_521902 Disulfide, 1-methylpropyl propyl 1-methyl propyl propyl disulfide CID_521902 SCHEMBL20858115 CCCSSC(CC)C CCCSSCCC))C InChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3 KHTNPVYWCGRQEA-UHFFFAOYSA-N CSSC IMPPAT3_PHYID000857 CID_15406 Fenchol fenchol|fenchyl alcohol|fenehyl alcohol|Fenchol CID_15406 CHEMBL1907996 SCHEMBL58038 MolPort-000-734-732 OC1C2(C)CCC(C1(C)C)C2 OCCC)CCCC6C)C))C5 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3 IAIHUHQCLTYTSF-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID000858 CID_11622 2-Tridecanone tridecan-2-one|2-tridecanone|2-tridecanone*|2-Tridecanone CID_11622 CHEMBL480097 CHEBI:77928 ZINC000001653218 5Q35VHX26K SCHEMBL119126 MolPort-003-927-112 CCCCCCCCCCCC(=O)C CCCCCCCCCCCC=O)C InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 CYIFVRUOHKNECG-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000859 CID_5283345 2-Decenal (e)-2-decenal|trans-2-decenal|decenal|2-decenal|(e )-2-decenal|(e)-dec-2-enal|(e)-2-decenai|(e)-2-decenalc|(e)-dec-2-en-1-al|(e)-decenal-2|2•decen-1-at|2e-decenal|decenal <2e->|decenal*|2-Decenal CID_5283345 CHEMBL507518 CHEBI:133455 ZINC000001571216 E93S23U2BU SCHEMBL872778 MolPort-003-929-714 CCCCCCC/C=C/C=O CCCCCCC/C=C/C=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ MMFCJPPRCYDLLZ-CMDGGOBGSA-N C/C=C/C=O IMPPAT3_PHYID000860 CID_15449 2-Tridecanol 2-tridecanol|2- tridecanol|2-tridecan-1-ol CID_15449 SCHEMBL20639 MolPort-006-113-511 CCCCCCCCCCCC(O)C CCCCCCCCCCCCO)C InChI=1S/C13H28O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h13-14H,3-12H2,1-2H3 HKOLRKVMHVYNGG-UHFFFAOYSA-N CO IMPPAT3_PHYID000861 CID_96687 2-Pentadecanol 2-pentadecanol CID_96687 SCHEMBL21279 CCCCCCCCCCCCCC(O)C CCCCCCCCCCCCCCO)C InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3 ALVGHPMGQNBJRC-UHFFFAOYSA-N CO IMPPAT3_PHYID000862 CID_207908 Acobioside a acobioside a CID_207908 ZINC000095859752 CO[C@H]1[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@@H]O)[C@H]O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-/m0/s1 CMUOOPXNBJLJQK-KZYPCYBJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID000863 CID_439501 Ouabain ouabain|Ouabain|ouabain g-strophanthin CID_439501 CHEMBL222863 CHEBI:472805 ZINC000008143614 5ACL011P69 SCHEMBL15433 OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-HBYQJFLCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID000864 CID_20055294 Strophanthin K Strophanthin|strophanthin|K-strophanthin-beta|ouabain k-strophanthin|strophanthin-k|strophanthin, k- CID_20055294 CHEMBL540506 CHEBI:80753 ZINC000085902168 K935S3T1OE SCHEMBL6940151 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1 FHIREUBIEIPPMC-SADZTDHOSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;CC=O;CO[C@@H](C)OC IMPPAT3_PHYID000865 CID_259727 [(1R,4R,5S,6R,16R)-6-Hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate spectabiline CID_259727 CHEMBL1987428 ZINC000031666782 CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O CC=O)O[C@@]C)[C@@H]C)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@]%14C)O InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1 ZVBPCOQJPAOXMI-AGMGMWSQSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 CC(=O)OC;COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID000866 CID_20055381 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide acovenoside a CID_20055381 CHEMBL3391850 CHEBI:71022 ZINC000087530439 SCHEMBL1152589 CO[C@H]1[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C CO[C@H][C@@H]O)[C@H]O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O))C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1 DKYDBQQIQAPGMH-XGOVAQEESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID000867 CID_15558277 Acolongifloroside K acolongifloroside k CID_15558277 ZINC000255227491 OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-PUBTVXBGSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID000868 CID_182185 Hentriacontan-2-one hentriacontanone|2-hentriacontanone CID_182185 SCHEMBL11380533 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C31H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)32/h3-30H2,1-2H3 KTGKDWJBRNYLBP-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID000869 CID_131674266 (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol aconine CID_131674266 COC[C@@]12CN(CC)C3[C@]4([C@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))C[C@][C@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5O))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17+,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 SQMGCPHFHQGPIF-BNJQLZKQSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CN(C)C IMPPAT3_PHYID000870 CID_245005 Aconitine aconitine|Aconitine CID_245005 CHEMBL1979562 CHEBI:2430 SCHEMBL73323 MolPort-002-527-310 COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNCC))C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 XFSBVAOIAHNAPC-XTHSEXKGSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 CO;COC;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000871 CID_102004487 [(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate benzaconine|benzoylaconine CID_102004487 MolPort-039-052-348 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6COC))C5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22?,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1 DHJXZSFKLJCHLH-AGZZDVASSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 CO;COC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000872 CID_23337 [(2R,3R,5R,8R,10R,17R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate hypaconitine CID_23337 COCC12CCC(C34[C@@H]2C(OC)C([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@](C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC COCCCCCC[C@@H]6COC))C[C@H]5NC%11)C)))[C@@][C@@H][C@H]7C[C@@]C5OC=O)cccccc6)))))))))CC7O))OC)))O)))))OC=O)C))))))))OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25-,26?,27?,28?,30?,31-,32?,33-/m1/s1 FIDOCHXHMJHKRW-PYHVONRRSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000873 CID_115161 (+)-Lappaconitine lappaconitine|Lappaconitine CID_115161 MolPort-046-418-650 CCN1C[C@@]2(CCC(C34C1C(C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C CCNC[C@@]CCCCC8CC[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@]7O)[C@H]5OC)))))))OC))))))))OC)))))OC=O)cccccc6NC=O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25?,26?,27+,29-,30+,31?,32+/m1/s1 NWBWCXBPKTTZNQ-HQHLYHSSSA-N CC(CC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 CN(C)C;cNC(C)=O;CO;COC;cC(=O)OC IMPPAT3_PHYID000874 CID_441747 Mesaconitine mesaconitine CID_441747 CHEMBL3400310 CHEBI:6773 COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNC)C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 XUHJBXVYNBQQBD-TUWOXVOMSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000875 CID_20055812 Toroko base II chasmanine CID_20055812 CHEMBL2227793 CHEBI:132641 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))OC InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1 DBODJJZRZFZBBD-RIVIBFSZSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000876 CID_101600178 Chasmanthinine chasmanthinine CID_101600178 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)/C=C/c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)/C=C/cccccc6)))))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1 TUDVGRLJFDPGNJ-VGAWPALCSA-N CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 COC;CO;CC(=O)OC;CN(C)C;c/C=C/C(=O)OC IMPPAT3_PHYID000877 CID_102316290 14-O-Benzoyl-8-ethoxybikhaconine 4-o-benzoyl-8-ethoxy-bikhaconine CID_102316290 ZINC000255205448 CCO[C@]12C[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)CC[C@@H]3OC)OC(=O)c1ccccc1)O CCO[C@]C[C@H]OC))[C@@][C@@H][C@H]6[C@@H]C5)[C@@][C@H][C@@H]%10[C@H]OC))[C@@H]5[C@@]CN7CC))))COC)))CC[C@@H]9OC)))))))))))))OC=O)cccccc6)))))))))O InChI=1S/C34H49NO8/c1-7-35-18-31(19-38-3)15-14-22(39-4)34-21-16-32(37)23(40-5)17-33(42-8-2,25(28(34)35)26(41-6)27(31)34)24(21)29(32)43-30(36)20-12-10-9-11-13-20/h9-13,21-29,37H,7-8,14-19H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1 DEHLDAIYGWHTOY-QXJVXYSCSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 cC(=O)OC;COC;CO;CN(C)C IMPPAT3_PHYID000878 CID_441713 Bikhaconitine bikhaconitine|bikhaconitine CID_441713 CHEBI:3097 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 CYIFGHJXUWZGSW-GRXCUHEDSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;cOC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000879 CID_102239725 [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate delphinine CID_102239725 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)C)))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1 REVYTWNGZDPRKE-PFOCBDCYSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000880 CID_102004410 [(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate indaconitine CID_102004410 MolPort-039-052-260 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6COC))C5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26?,27-,28-,29-,31+,32+,33-,34+/m1/s1 PHDZNMWTZQPAEW-REUUPLRESA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000881 CID_441746 (1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol lycoctonine|Lycoctonine CID_441746 CHEMBL1242718 CHEBI:6590 SCHEMBL2570467 CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@]C[C@]9O)[C@@H]OC))[C@@H]5[C@@]CN7CC))))CO))CC[C@@H]9OC))))))))))))))OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 YOTUXHIWBVZAJQ-YAEAOFIFSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C IMPPAT3_PHYID000882 CID_90478913 Pseudaconitine feraconitine|pseudaconitine|Pseudaconitine CID_90478913 ZINC000049899450 5483BY72RT COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1 YVPYMQHYESYLIR-HZKWNRCISA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 cOC;COC;CN(C)C;CO;CC(=O)OC;cC(=O)OC IMPPAT3_PHYID000883 CID_101457306 Columbianine columbianine CID_101457306 ZINC000255272914 CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O CCNC[C@]CO))CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))))O InChI=1S/C22H35NO5/c1-3-23-9-20(10-24)5-4-16(25)22-12-6-11-14(28-2)8-21(27,17(12)18(11)26)13(19(22)23)7-15(20)22/h11-19,24-27H,3-10H2,1-2H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1 VGMSYPBIRZMVCJ-JEJCSOMWSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CN(C)C;CO;COC IMPPAT3_PHYID000884 CID_101939157 [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate crassicauline a|crassicauline-a CID_101939157 ZINC000079212786 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@H](C1)OC)O)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1 GAZDXIGXYWVWQX-IBOHHWAHSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;cOC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000885 CHEMSPIDER_10211237 Falconericine Falconericine COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)[C@H](C1)OC)OC(=O)C)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))))))OC=O)C))))))))OC InChI=1S/C36H51NO10/c1-9-37-17-34(18-40-3)13-12-26(44-7)36-22-15-21-25(43-6)16-35(47-19(2)38,28(32(36)37)30(45-8)31(34)36)27(22)29(21)46-33(39)20-10-11-23(41-4)24(14-20)42-5/h10-11,14,21-22,25-32H,9,12-13,15-18H2,1-8H3/t21-,22-,25+,26+,27-,28+,29+,30+,31-,32?,34+,35-,36+/m1/s1 OAEWQXOVIJBDNO-BFTBLJQHSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;cOC;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000886 CID_11452543 (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol isotalatizidine|Isotalatizidine CID_11452543 ZINC000070687988 COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6C[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1 RBSZCNOWHDHRFZ-VHNKBEDGSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000887 CID_10003218 Bullatine B neoline|Neoline CID_10003218 CHEBI:132629 SCHEMBL2127034 MolPort-002-526-188 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1 XRARAKHBJHWUHW-QVUBZLTISA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000888 CID_78358520 Deoxyaconine pseudaconine CID_78358520 COCC12CN(CC)C3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3C4C[C@@](C3O)([C@H](C2)OC)O)O)C(CC1O)OC COCCCNCC))CC[C@@H]6COC))C5[C@@][C@@H]C7C[C@@]C5O))[C@H]C7)OC)))O)))))O)))))CCC8O)))OC InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1 WZGCQIYOKDLWMF-MNDTZMJDSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000889 CID_100930481 (1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16,18-tetrol senbusine a|senbusine-a CID_100930481 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]O)[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1 FNRMXORIKJLSGX-IXNKIKKASA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C IMPPAT3_PHYID000890 CID_101324763 Vakognavine[neutral] vakognavine CID_101324763 ZINC000255202873 O=C[C@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]([C@@]23[C@@H]1[C@@H]1C[C@]45[C@H]3[C@H](OC(=O)C)[C@H](C(=O)[C@@H]4[C@H]2N1C)C(=C)[C@H]5OC(=O)C)OC(=O)C O=C[C@]C)C[C@H]OC=O)cccccc6))))))))[C@H][C@][C@@H]6[C@@H]C[C@][C@H]6[C@H]OC=O)C)))[C@H]C=O)[C@@H]6[C@H]%11N%10C)))))C=C)[C@H]6OC=O)C)))))))))))))OC=O)C InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1 COSBAEJVJIUFND-PEPWSDHPSA-N CC(CC1CCC2C3CC4C5C(C)C6CC(C5(CC6C)C3)C24C1)C1CCCCC1 CC1CC23CC4NC5C2C(O)C1CC3C51CC(OC(O)C2CCCCC2)CCC41 C=C1CC23CC4NC5C2C(=O)C1CC3C51CC(OC(=O)c2ccccc2)CCC41 CC=O;cC(=O)OC;CC(=O)OC;CC(=O)C;CN(C)C;C=C(C)C IMPPAT3_PHYID000891 CID_6442092 Methylgymnaconitine Methyl gymnaconitine|methylgymnaconitine CID_6442092 COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2OC(=O)/C=C/c2ccc(c(c2)OC)OC)C(C1)OC)O)OC COCCCCCCC6CCC5NC%11)CC))))CCC7CCC5OC=O)/C=C/cccccc6)OC)))OC)))))))))))CC7)OC)))))))O))))))OC InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+ WLRWZOWXGYYWOQ-PKNBQFBNSA-N CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 COC;cOC;CO;CN(C)C;c/C=C/C(=O)OC IMPPAT3_PHYID000892 CID_118856031 Acoforine acoforine CID_118856031 CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H](C24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(COC)CCC4OC)C3)OC(=O)C CCO[C@]C[C@H]OC))[C@@H][C@@H][C@H]6[C@H]C[C@H][C@@H]%10C[C@@H]5[C@@]CN7CC))))COC)))CCC9OC)))))))))))C5)))OC=O)C InChI=1S/C28H45NO6/c1-7-29-14-26(15-31-4)10-9-22(33-6)28-18-11-17-20(32-5)13-27(34-8-2,19(25(28)29)12-21(26)28)23(18)24(17)35-16(3)30/h17-25H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22?,23-,24+,25-,26+,27+,28?/m1/s1 MBNBAHNWJUHSQR-KQQVDCOKSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CC(=O)OC;COC;CN(C)C IMPPAT3_PHYID000893 CID_24721577 (1S,3S,5R,10R,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol;hydrochloride atisine hydrochloride CID_24721577 O[C@H]1C[C@@]2(C)CN3C4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C(C41)O)C(=C)C2.Cl O[C@H]C[C@@]C)CNC[C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]CC%116)O))C=C)C6.Cl InChI=1S/C20H27NO3.ClH/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18;/h9-17,22-24H,1,3-7H2,2H3;1H/t9-,10-,11-,12?,13?,14+,15+,16+,17?,18-,19-,20-;/m0./s1 FYJNFPYTJQUYMD-BXRMKKEUSA-N CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37 CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 CO;CN(C)C;C=C(C)C;Cl IMPPAT3_PHYID000894 CID_101995817 (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol columbidine CID_101995817 ZINC000255218845 CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H]([C@@]24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(COC)CC[C@@H]4OC)C3)O CCO[C@]C[C@H]OC))[C@@H][C@@H][C@H]6[C@H][C@@][C@H][C@@H]%10C[C@@H]5[C@@]CN7CC))))COC)))CC[C@@H]9OC)))))))))))C5)))O InChI=1S/C26H43NO5/c1-6-27-13-24(14-29-3)9-8-20(31-5)26-16-10-15-18(30-4)12-25(32-7-2,21(16)22(15)28)17(23(26)27)11-19(24)26/h15-23,28H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m1/s1 HVTHYGUXWWSVGZ-LTPKDCRKSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000895 CID_6442091 Gymnaconitine gymnaconitine|Gymnaconitine CID_6442091 COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2OC(=O)/C=C/c2ccc(c(c2)OC)OC)C(C1)OC)O)O COCCCCCCC6CCC5NC%11)CC))))CCC7CCC5OC=O)/C=C/cccccc6)OC)))OC)))))))))))CC7)OC)))))))O))))))O InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)12-11-27(36)34-21-14-20-25(42-5)16-33(38,22(31(34)35)15-26(32)34)29(21)30(20)43-28(37)10-8-19-7-9-23(40-3)24(13-19)41-4/h7-10,13,20-22,25-27,29-31,36,38H,6,11-12,14-18H2,1-5H3/b10-8+ OSGULNOCFPGGSK-CSKARUKUSA-N CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 COC;cOC;CO;CN(C)C;c/C=C/C(=O)OC IMPPAT3_PHYID000896 CID_71307576 (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol talatisamine CID_71307576 COC[C@@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC COC[C@]CC[C@@H][C@@][C@@H]6C[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22-,23+,24-/m1/s1 BDCURAWBZJMFIK-QSTSZCNQSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000897 CID_441709 Atisine atisine|atisine CID_441709 CHEBI:2909 SCHEMBL4187159 C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(CN2C1OCC2)C C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCC[C@][C@H]6CC%10)))CNC8OCC5))))))C InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1 KWVIBDAKHDJCNY-LHCLZMBSSA-N CC1CC23CCC1CC2C12CCCC(CC4CCCC41)C2CC3 CC1CC23CCC1CC2C12CCCC(CN4CCOC41)C2CC3 C=C1CC23CCC1CC2C12CCCC(CN4CCOC41)C2CC3 C=C(C)C;CO;CN1CCOC1C IMPPAT3_PHYID000898 CID_79044 2-Carene 2-carene|2-Carene CID_79044 CHEMBL2286984 SCHEMBL305407 CC1=CC2C(CC1)C2(C)C CC=CCCCC6))C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3 IBVJWOMJGCHRRW-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=C(C)C IMPPAT3_PHYID000899 CID_10703 O-Cymene o-cymene|o-cymene|Cymene,o-|0-cymene|o-cimene|ocymene|2-isopropyltoluene|cymene (ortho)|o-cymene c|ο-cymene|o-Cymene CID_10703 CHEBI:89263 ZINC000001699439 2T13HF3266 SCHEMBL40597 CC(c1ccccc1C)C CCcccccc6C)))))))C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID000900 CID_5281268 Condelphine condelphine CID_5281268 CHEMBL1242535 COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6C[C@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 ZEBMMHUDQRRILP-CQSPPALRSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CC(=O)OC;CO IMPPAT3_PHYID000901 CID_6918110 Guayewuanine B yunaconitine CID_6918110 CHEMBL2227789 CHEBI:132640 SCHEMBL7132822 COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNCC))C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1 LLEMSCWAKNQHHA-SQJQOUDQSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;CC(=O)OC;cC(=O)OC;cOC IMPPAT3_PHYID000902 CID_21606634 Dihydroatisine dihydroatisine CID_21606634 ZINC000004104811 OCCN1C[C@]2(C)CCC[C@]3(C1)[C@@H]2CC[C@]12[C@H]3C[C@H](CC1)C(=C)[C@H]2O OCCNC[C@]C)CCC[C@]C8)[C@@H]6CC[C@][C@H]6C[C@H]CC6))C=C)[C@H]6O InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3/t16-,17+,18+,19+,20-,21-,22-/m0/s1 KNYGXNFGZONVKK-BZDFKLGJSA-N CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3 CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3 C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3 CO;CN(C)C;C=C(C)C IMPPAT3_PHYID000903 CID_441735 (1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one heteratisine CID_441735 CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H](CC1)OC2=O)O)C CO[C@H]CC[C@@][C@@H][C@@]6CNC6)CC)))[C@H][C@H]5O))[C@@][C@@H][C@H]6C[C@@H]CC7))OC6=O)))))))O))))))C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1 YPSAOPXJHSESSR-ATENDURSSA-N CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 COC;CN(C)C;CO;COC(=O)C IMPPAT3_PHYID000904 CID_12299861 Atidine atidine|atidine CID_12299861 CHEMBL4065019 OCCN1C[C@]2(C)CCC[C@]3(C1)[C@@H]2CC(=O)[C@]12[C@H]3C[C@H](CC1)C(=C)[C@H]2O OCCNC[C@]C)CCC[C@]C8)[C@@H]6CC=O)[C@][C@H]6C[C@H]CC6))C=C)[C@H]6O InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-17,19,24,26H,1,3-13H2,2H3/t15-,16+,17-,19+,20-,21-,22+/m0/s1 LDYSWDMNYLEUCU-CCXLZGIPSA-N CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3C CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3O C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3=O CO;CN(C)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID000905 CID_101930091 (1S,3S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol hetisine CID_101930091 O[C@H]1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C([C@H]41)O)C(=C)C2 O[C@H]C[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]C[C@H]%116)O))C=C)C6 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1 PIWJSAMCEMZIDO-UTABCNODSA-N CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37 CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6 CO;CN(C)C;C=C(C)C IMPPAT3_PHYID000906 CID_251575 Aricine aricine|heterophylline|aricine CID_251575 CHEMBL525626 CHEBI:2821 ZINC000053201251 BUW4ULQ00A SCHEMBL17089219 MolPort-039-052-471 COc1ccc2c(c1)c1CCN3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC COcccccc6)cCCN[C@H]c6[nH]9))C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1 DTDADHMBRZKXSC-GKASHWOUSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 cOC;CN(C)C;c[nH]c;COC(=O)C(=COC)C IMPPAT3_PHYID000907 CID_177536834 Heterophyllidine Heterophyllidine|heterophyllidine CID_177536834 CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H]([C@H]([C@H]23)O)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2)O CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H][C@H][C@H]95)O))[C@@]O)CC[C@H]C[C@@H]9[C@@H]7C=O)O6))))))))))))O InChI=1S/C21H31NO5/c1-3-22-9-19(2)6-5-12(23)21-11-8-10-4-7-20(26,13(11)18(25)27-10)14(17(21)22)15(24)16(19)21/h10-17,23-24,26H,3-9H2,1-2H3/t10?,11-,12+,13-,14+,15-,16-,17?,19+,20-,21+/m1/s1 KENJGROHBQKVPH-JAPIDBQGSA-N CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 CN(C)C;CO;COC(=O)C IMPPAT3_PHYID000908 CID_177507120 Heterophyllisine Heterophyllisine|heterophyllisine CID_177507120 CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)[C@H](C3)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C CO[C@H]CC[C@@][C@@H][C@@]6[C@H]NC6)CC)))[C@H]C5)[C@@][C@@H][C@H]6C[C@H]CC7))OC6=O)))))))O))))))C InChI=1S/C22H33NO4/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)19(24)27-12)14(18(22)23)10-15(20)22/h12-18,25H,4-11H2,1-3H3/t12?,13-,14+,15-,16+,17-,18?,20+,21+,22-/m1/s1 FYWKVUJEFHOLFV-KHCXGHQWSA-N CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 COC;CN(C)C;COC(=O)C;CO IMPPAT3_PHYID000909 CID_101685340 Hetidine hetidine CID_101685340 CN1C[C@]2(C)[C@H](O)[C@@H](C[C@]34[C@H]1[C@H]1C(=O)[C@H]5C[C@@H]4[C@]1(CC(=O)[C@H]23)CC5=C)O CNC[C@]C)[C@H]O)[C@@H]C[C@@][C@H]8[C@H]C=O)[C@H]C[C@@H]7[C@]6CC=O)[C@H]%15%11)))CC6=C))))))))))))O InChI=1S/C21H27NO4/c1-9-5-20-6-11(23)16-19(2)8-22(3)17-14(20)15(25)10(9)4-13(20)21(16,17)7-12(24)18(19)26/h10,12-14,16-18,24,26H,1,4-8H2,2-3H3/t10-,12+,13+,14+,16+,17+,18+,19-,20+,21+/m0/s1 LHSMCOYXDSMPQS-ULBWLWKQSA-N CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 CN(C)C;CO;CC(=O)C;C=C(C)C IMPPAT3_PHYID000910 CID_101930090 Hetisinone hetisinone CID_101930090 O=C1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C([C@H]41)O)C(=C)C2 O=CC[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]C[C@H]%116)O))C=C)C6 InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1 WCGQPPIMPLNHFG-UVWZWZDJSA-N CC1CC2CC3C4CC56CC(C)C7CC5C3C(C1)(C24)C6C7 CC1CC23CC4C5C6CC(O)CC57C(C2CC1CC37)N4C6 C=C1CC23CC4C5C6CC(=O)CC57C(C2CC1CC37)N4C6 CC(=O)C;CN(C)C;CO;C=C(C)C IMPPAT3_PHYID000911 CID_158706 Atisenol atisenol|atisenol CID_158706 C=C1C2CCC3(C1O)C(C2)C12CCCC(C2CC3)(C(=O)OC1)C C=CCCCCC6O))CC6)CCCCCC6CC%10)))C=O)OC8)))C InChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3 FYLVGTPFZJPYES-UHFFFAOYSA-N CC1CC23CCC1CC2C12CCCC(C(C)CC1)C2CC3 CC1CC23CCC1CC2C12CCCC(C(O)OC1)C2CC3 C=C1CC23CCC1CC2C12CCCC(C(=O)OC1)C2CC3 C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID000912 CID_122212724 (1R,2S,4S,6R,7S,10S)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol iso-atisine|isoatisine CID_122212724 C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCCC([C@H]2CC3)(C2N(C1)CCO2)C C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCCC[C@H]6CC%10)))CNC8)CCO5)))))C InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20?,21-,22-/m0/s1 NPIYQNRBTZBZPJ-MIQSOVBOSA-N CC1CC23CCC1CC2C12CCCC(C4CCCC4C1)C2CC3 CC1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3 C=C1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3 C=C(C)C;CO;CC1OCCN1C IMPPAT3_PHYID000913 CID_101601320 [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate 14-anisoylaconine CID_101601320 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1 OKZRRYTYGSMPAD-GQPWXMLZSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;cC(=O)OC;cOC IMPPAT3_PHYID000914 CID_24832659 Benzoylmesaconine benzoylmesaconine CID_24832659 CHEMBL2062952 CHEBI:132630 COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNC)C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1 PULWZCUZNRVAHT-IJNXHYLPSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;cC(=O)OC IMPPAT3_PHYID000915 CID_441741 Jesaconitine jesaconitine CID_441741 CHEMBL3400307 CHEBI:6089 SCHEMBL4184478 COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC COC[C@]CNCC))C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 MGTJNQWIXFSPLC-HQARQGIISA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;CC(=O)OC;cC(=O)OC;cOC IMPPAT3_PHYID000916 CID_5487064 6-Benzoylheteratisine 6-benzoylheteratisine CID_5487064 CCN1C[C@]2(C)CCC(C34C1C([C@H]([C@H]23)OC(=O)c1ccccc1)[C@@]1(O)CC[C@H]2CC4C1C(=O)O2)OC CCNC[C@]C)CCCCC8C[C@H][C@H]95)OC=O)cccccc6)))))))))[C@@]O)CC[C@H]CC9C7C=O)O6))))))))))))OC InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19?,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1 XVVZJDDPRFFKTQ-UIXMDRORSA-N CC(CC1C2C3CCC4CC(C)C3C(C4)C34CCCC(CCC23)C14)C1CCCCC1 OC(OC1C2C3CCC4CC(C3C(O)O4)C34CCCC(CNC23)C14)C1CCCCC1 O=C(OC1C2C3CCC4CC(C3C(=O)O4)C34CCCC(CNC23)C14)c1ccccc1 CC(=O)OC;CN(C)C;COC;cC(=O)OC;CO IMPPAT3_PHYID000917 CID_44566630 Panicutine heterophylloidine|panicutine CID_44566630 CHEMBL518069 CHEBI:66726 ZINC000040392656 CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6C=O)C[C@][C@H]6C[C@H]C=O)[C@H]%116))C=C)C6)))))))))))C InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1 CKNLFSFBGRRFCB-OETVPYRWSA-N CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 CC(=O)OC;CN(C)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID000918 CID_6280 Veratridine veratridine|veratrine CID_6280 CHEMBL439496 CHEBI:28051 ZINC000065731559 M4BNP1KR7W SCHEMBL50074 MolPort-006-110-193 COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C COcccccc6OC))))C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 FVECELJHCSPHKY-YFUMOZOISA-N CC(CC1CCC2C3CCC4C5CCC6CC7CCCCC7CC6C5CC24CC13)C1CCCCC1 OC(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)C1CCCCC1 O=C(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)c1ccccc1 cOC;CN(C)C;cC(=O)OC;CO;CO[C@](O)(C)C IMPPAT3_PHYID000919 CID_97960151 (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol delphatine CID_97960151 ZINC000097971823 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O))))))OC InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 FYNCELMSVIDJLX-FQCWPTJPSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000920 CID_177556190 Mithaconitine Mithaconitine|mithaconitine|Mithaconitine CID_177556190 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3C2=C[C@H]([C@@]3(C[C@@H]4[C@@H]2[C@H]3OC(=O)c2ccccc2)O)OC)[C@H](CC1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5C=C[C@H][C@@]C[C@@H]%10[C@@H]7[C@H]5OC=O)cccccc6))))))))))))O))OC))))))))[C@H]CC8O)))OC InChI=1S/C32H43NO8/c1-6-33-15-30(16-37-2)20(34)13-22(39-4)32-19-14-31(36)21(38-3)12-18(24(27(32)33)25(40-5)26(30)32)23(19)28(31)41-29(35)17-10-8-7-9-11-17/h7-12,19-28,34,36H,6,13-16H2,1-5H3/t19-,20?,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32+/m1/s1 CCBSMPVKKCPBNN-KFFMBAHVSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CC=C3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 CO;COC;CN(C)C;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID000921 CID_101938470 [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate 8-deacetylyunaconitine CID_101938470 ZINC000095910350 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H]C7)OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1 DHVYLCVNTWPXSI-XKZPYEFZSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;cC(=O)OC;cOC IMPPAT3_PHYID000922 CID_102150082 Balfourine balfourine CID_102150082 ZINC000255245957 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)(C=C2)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))C=C7))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C33H45NO10/c1-7-34-15-30(16-39-2)21(35)13-22(42-5)33-18-14-31(37)10-11-32(38,24(27(33)34)25(43-6)26(30)33)23(18)28(31)44-29(36)17-8-9-19(40-3)20(12-17)41-4/h8-12,18,21-28,35,37-38H,7,13-16H2,1-6H3/t18-,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32-,33+/m1/s1 NJYZKZQUSDVDQW-JLONTHJPSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2C=CC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 cOC;COC;CC=CC;CO;CN(C)C;cC(=O)OC IMPPAT3_PHYID000923 CID_71456946 Songorine bullatine|Songorine|songorine CID_71456946 CHEMBL2165580 ZINC000028538801 64E5D8C741 MolPort-046-684-154 CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5CC=O)[C@H]C6)C=C)[C@H]7O)))))))))))O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 CBOSLVQFGANWTL-DVPYZRQCSA-N CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4 CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42 C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42 CN(C)C;CC(=O)C;C=C(C)C;CO IMPPAT3_PHYID000924 CID_101426137 [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate ludaconitine|Ludaconitine CID_101426137 ZINC000255274877 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))O)))))[C@H]C[C@H]8O)))OC InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)19(34)12-20(39-3)32-18-13-30(36)21(40-4)14-31(37,23(26(32)33)24(41-5)25(29)32)22(18)27(30)42-28(35)17-10-8-7-9-11-17/h7-11,18-27,34,36-37H,6,12-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27-,29+,30+,31-,32+/m1/s1 WCJLKJORIRSXRT-QJPGOXMJSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;cC(=O)OC IMPPAT3_PHYID000925 CID_102059848 [(1S,2R,3S,4R,5S,6S,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate falaconitine CID_102059848 ZINC000085505929 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3C2=C[C@@H]([C@]3(C[C@@H]4[C@@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)OC)O)OC)[C@H](C[C@H]1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5C=C[C@@H][C@]C[C@@H]%10[C@@H]7[C@H]5OC=O)cccccc6)OC)))OC))))))))))))O))OC))))))))[C@H]C[C@H]8O)))OC InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34+/m1/s1 AWCSAXLOUNZFKK-BKAXPQNUSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CC=C3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 cOC;COC;CO;CN(C)C;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID000926 CID_177489099 Falconerine falconerine|falconerine CID_177489099 COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)[C@H](C2)OC)O)[C@H](CC1O)OC COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))))))O)))))[C@H]CC8O)))OC InChI=1S/C34H49NO10/c1-8-35-15-32(16-39-2)23(36)13-24(43-6)34-19-12-18-22(42-5)14-33(38,26(30(34)35)28(44-7)29(32)34)25(19)27(18)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-11,18-19,22-30,36,38H,8,12-16H2,1-7H3/t18-,19-,22+,23?,24+,25-,26+,27+,28+,29-,30-,32+,33-,34+/m1/s1 YQJDNGKZSGEVPS-RTIQPGIUSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 cOC;COC;CN(C)C;CO;cC(=O)OC IMPPAT3_PHYID000927 CID_5315607 Calacone calacone|calacone CID_5315607 CC(=C)CCC1=C(CCC(C1=O)C)C(C)C CC=C)CCC=CCCCC6=O))C))))CC)C InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3 GPXJKVFRKZAYCC-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C=C(C)C;CC(=O)C(C)=C(C)C IMPPAT3_PHYID000928 CID_449093 trans-Zeatin (e)-zeatin|trans-zeatin|zeatin CID_449093 CHEMBL525239 CHEBI:16522 ZINC000004492895 7I6OOJ9GR6 SCHEMBL49689 MolPort-003-981-851 OC/C(=C/CNc1ncnc2c1[nH]cn2)/C OC/C=C/CNcncncc6[nH]cn5))))))))))))/C InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ UZKQTCBAMSWPJD-FARCUNLSSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 CO;C/C=C(/C)C;cNC;cnc;c[nH]c IMPPAT3_PHYID000929 CID_101021575 14-Acetylneoline 14-acetylneoline|14-acetylneoline CID_101021575 ZINC000085489097 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26+/m1/s1 RVSYWRBZSPBTQV-DKHSYLGWSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CN(C)C;CC(=O)OC IMPPAT3_PHYID000930 CID_21572757 (1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol aconosine CID_21572757 SCHEMBL9012319 CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@@H]2C[C@@H]1[C@H](CN4CC)CC[C@@H]3OC)O CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@]C[C@@H]9C[C@@H]5[C@H]CN7CC))))CC[C@@H]9OC))))))))))))))O InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,20?,21-,22-/m0/s1 VCOQRRVEIUTMFC-XSRLUBOPSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C IMPPAT3_PHYID000931 CID_24832661 Hokbusine A hokbusine a|hokbusine-a CID_24832661 CHEBI:132632 COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC)[C@H](C[C@H]1O)OC COC[C@]CNC)C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC))))))[C@H]C[C@H]8O)))OC InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1 GPKLKIFNFCDMHE-KYSNEVMMSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CN(C)C;cC(=O)OC IMPPAT3_PHYID000932 CID_157773 Fuziline Senbusine C|senbusine c CID_157773 COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4CC([C@@H]2O)[C@H]([C@@H]1O)OC)O)O COC[C@@]CCCC[C@@H]6COC))CC5NC%11)CC))))[C@@][C@@H][C@H]7CC[C@@H]5O))[C@H][C@@H]7O))OC)))))))O))))))O InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19-,20?,21+,22+,23?,24-/m1/s1 FPECZWKKKKZPPP-YEPNDZOOSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000933 CID_101021576 1,14-Diacetylneoline 1,14-diacetylneoline|1,14-diacetylneoline CID_101021576 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC(=O)C COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))OC=O)C InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(36-14(2)30)28-17-10-16-18(34-5)11-27(32,20(17)22(16)37-15(3)31)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m1/s1 MOBBXSBQGVFXHJ-BJWNYVHPSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CC(=O)OC;CN(C)C IMPPAT3_PHYID000934 CID_101604998 12-epi-Dehydronapelline 12-epidehydronapelline|12-epidehydro-napelline CID_101604998 CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@H]2O[C@H]1[C@]4(C)CC2)[C@H]1[C@@]23C[C@H](C(=C)[C@H]2O)[C@@H](C1)O CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]O[C@H]9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))[C@@H]C6)O InChI=1S/C22H31NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-19,24-25H,2,4-9H2,1,3H3/t11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1 ULFMQUVPNJZNKM-BLUNSNFGSA-N CC1CC23CC1CCC2C12C4CCC5C(C4)CC1C3CC52 CC1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4 C=C1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4 CN(C)[C@H](C)OC;C=C(C)C;CO IMPPAT3_PHYID000935 CID_9294 Ephedrine (-)-ephedrine|ephedrine|ephedrine,(-)|Ephedrine|Ephedrine,(-)|Ephedrine,(-)|l-ephedrine|ephedrine (-) CID_9294 CHEMBL211456 CHEBI:15407 ZINC000000074836 GN83C131XS SCHEMBL4785 CN[C@H]([C@@H](c1ccccc1)O)C CN[C@H][C@@H]cccccc6))))))O))C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;CO IMPPAT3_PHYID000936 CID_101289530 Neopelline neopelline CID_101289530 COC[C@]12CCC([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)OC(=O)C)O COC[C@@]CCC[C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))))))OC=O)C))))))))O InChI=1S/C33H45NO8/c1-6-34-16-31(17-38-3)13-12-23(36)33-21-14-20-22(39-4)15-32(42-18(2)35,25(29(33)34)27(40-5)28(31)33)24(21)26(20)41-30(37)19-10-8-7-9-11-19/h7-11,20-29,36H,6,12-17H2,1-5H3/t20-,21-,22+,23?,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1 XLRLDVRIQBZJPD-OQQNHCLFSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CC(=O)OC;CO;CN(C)C;cC(=O)OC IMPPAT3_PHYID000937 CID_100930478 (1R,2R,4S,5R,8S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one songoramine CID_100930478 CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@H]2OC1[C@]4(C)CC2)[C@H]1[C@@]23C[C@H](C(=C)[C@H]2O)C(=O)C1 CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]OC9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))C=O)C6 InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19?,20-,21+,22+/m1/s1 YSSPOBAEOOLGAT-KXMRFWLFSA-N CC1CC2C3(CC(C)C1C3)C1CC3C4CCC5CC4CC1C532 CC1CC23CC1C(O)CC2C12C4CCC5C(NC1C3CC52)O4 C=C1CC23CC1C(=O)CC2C12C4CCC5C(NC1C3CC52)O4 CN(C)C(C)OC;C=C(C)C;CO;CC(=O)C IMPPAT3_PHYID000938 CID_197019 [(2S,3R,4R,5S,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate deoxyaconitine CID_197019 COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@@H]4C[C@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC COC[C@@]CCCC[C@@H]6COC))CC5NC%11)CC))))[C@@][C@@H][C@@H]7C[C@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C))))))))OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22+,23?,24?,25+,26?,27-,28+,29-,31-,32-,33?,34+/m0/s1 PHASMOUKYDUAOZ-GWGMZENKSA-N CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CO;CC(=O)OC;CN(C)C;cC(=O)OC IMPPAT3_PHYID000939 CID_6325720 (1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol napelline (luciculine)|napelline (luciculine) CID_6325720 CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O CCNC[C@]C)CC[C@@H][C@]C8[C@H]C[C@H]95))[C@][C@H]5C[C@@H][C@H]C6)C=C)[C@H]7O))))O))))))))O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 AZAZKLKDEOMJBJ-PJQVMQLNSA-N CC1CC23CC1CCC2C12CCCC4CCC1C3CC42 CC1CC23CC1CCC2C12CCCC4CNC1C3CC42 C=C1CC23CC1CCC2C12CCCC4CNC1C3CC42 CN(C)C;C=C(C)C;CO IMPPAT3_PHYID000940 CID_100964235 Virescenine virescenine CID_100964235 ZINC000255222886 COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6C[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C23H37NO6/c1-4-24-10-20(11-29-2)6-5-16(25)23-13-7-12-14(30-3)8-21(27,17(13)18(12)26)22(28,19(23)24)9-15(20)23/h12-19,25-28H,4-11H2,1-3H3/t12-,13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23-/m1/s1 KLZURCUGZWEIAU-KJJIZPFLSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID000941 CID_101631697 Leroyine leroyine CID_101631697 CO[C@@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)C[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3O)O CO[C@@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)C[C@@H]5[C@@]CN7CC))))C)CC[C@@H]9O)))))))))))))O InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-12-7-11-13(28-3)8-20(26,16(12)17(11)25)21(27,18(22)23)9-14(19)22/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-/m1/s1 XBAVRWWMTJPXJW-RICCOQTBSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C IMPPAT3_PHYID000942 CID_101604994 (1R,2R,4R,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol 12-epi-napelline|12-epi-napelline CID_101604994 ZINC000169671340 CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4C[C@H]([C@H](C1)C(=C)[C@H]2O)O)O CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5C[C@H][C@H]C6)C=C)[C@H]7O))))O))))))))O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 AZAZKLKDEOMJBJ-NQGVWTFRSA-N CC1CC23CC1CCC2C12CCCC4CCC1C3CC42 CC1CC23CC1CCC2C12CCCC4CNC1C3CC42 C=C1CC23CC1CCC2C12CCCC4CNC1C3CC42 CN(C)C;C=C(C)C;CO IMPPAT3_PHYID000943 CID_2331 Benzamide benzamide CID_2331 CHEMBL267373 CHEBI:28179 ZINC000000152996 6X80438640 SCHEMBL16352 MolPort-001-497-861 NC(=O)c1ccccc1 NC=O)cccccc6 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(N)=O IMPPAT3_PHYID000944 CID_530421 Aristolene aristolene|aristol-9-ene|aristolen|(-)-aristolene|Aristolene CID_530421 CHEBI:167397 CC1CCCC2=CCC3C(C12C)C3(C)C CCCCCC=CCCCC%106C))C3C)C InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3 FOBXOZMHEKILEY-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCCCC2C2CC2C1 CC=C(C)C IMPPAT3_PHYID000945 CID_120706 Napellonine napellonines CID_120706 MolPort-046-852-760 CCN1CC2(C)CCC(C34C1C(CC23)C12C4CC(=O)C(C1)C(=C)C2O)O CCNCCC)CCCCC8CCC95))CC5CC=O)CC6)C=C)C7O)))))))))))O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3 CBOSLVQFGANWTL-UHFFFAOYSA-N CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4 CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42 C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42 CN(C)C;CC(=O)C;C=C(C)C;CO IMPPAT3_PHYID000946 CID_636822 alpha-Asarone alpha-asarone|asarone|trans-asarone|trans-isoasarone|asarone|α-asarone|trans-isoasarones|alpha asarone CID_636822 CHEMBL333306 CHEBI:78309 ZINC000000056550 DQY9PNE5FK SCHEMBL528746 MolPort-003-925-787 C/C=C/c1cc(OC)c(cc1OC)OC C/C=C/cccOC))ccc6OC))))OC InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+ RKFAZBXYICVSKP-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC IMPPAT3_PHYID000947 CID_5281758 beta-Asarone beta asarone|beta-asarone|cis-asarone|cis-isoasarone|beta-asarone|(Z)-asarone|Cis-asarone|β-asarone CID_5281758 CHEMBL477752 CHEBI:10353 ZINC000013424754 IGA3MH6IUW SCHEMBL528747 MolPort-003-925-788 C/C=C\c1cc(OC)c(cc1OC)OC C/C=C\cccOC))ccc6OC))))OC InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5- RKFAZBXYICVSKP-WAYWQWQTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C;cOC IMPPAT3_PHYID000948 CID_591309 Epishyobunone epishyobunone CID_591309 CHEBI:168444 C=CC1(C)CCC(C(=O)C1C(=C)C)C(C)C C=CCC)CCCC=O)C6C=C)C))))CC)C InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 GWHRSRIPLDHJHR-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=CC;CC(=O)C;C=C(C)C IMPPAT3_PHYID000949 CID_5318673 (-)-Isoshyobunone isoshyobunone|Isoshyobunone CID_5318673 CHEMBL1814554 CHEBI:68150 ZINC000095536915 C=C[C@]1(C)CC[C@H](C(=O)C1=C(C)C)C(C)C C=C[C@]C)CC[C@H]C=O)C6=CC)C))))CC)C InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1 YMIHAYABXZORPU-SWLSCSKDSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O C=CC;CC(C)=C(C)C(=O)C IMPPAT3_PHYID000950 CID_12304585 Isotelekin isotelekin|Isotelekin CID_12304585 CHEMBL2332641 ZINC000028537107 O[C@@H]1CC[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C O[C@@H]CC[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1 XIUXHZFELXEHSK-WPLOAARJSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID000951 CID_181982 Calameon calamendiol|calamen diol|calameon|calameone CID_181982 C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@]2(C)O)C(C)C C=CCC[C@@H][C@]C6)O)[C@@H]CC[C@]6C)O))))CC)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14-,15+/m0/s1 AHNGXHRYFGQWSL-ZQDZILKHSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID000952 CID_71587143 Isoacolamone isoacolamone|Isoacolamone CID_71587143 G6Z260XW5R CC1=CCC[C@]2([C@H]1C(=O)[C@@H](CC2)C(C)C)C CC=CCC[C@][C@H]6C=O)[C@@H]CC6))CC)C)))))C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1 OUIUORSUNABXEN-GZBFAFLISA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCC=CC12 CC(=O)C;CC=C(C)C IMPPAT3_PHYID000953 CID_12302240 Isocalamendiol isocalamendiol|Isocalamendiol|iso-calamendiol CID_12302240 CHEMBL1165504 ZINC000014918650 MolPort-035-706-210 C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C C=CCC[C@@H][C@]C6)O)[C@@H]CC[C@@]6C)O))))CC)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1 AHNGXHRYFGQWSL-BYNSBNAKSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID000954 CID_75582266 4,7(11)-Guaiadien-8-one isocalamusenone|Isocalamusenone CID_75582266 CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C CCCC=O)C=CC)C))CC=CCCC%105)))C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 KOBSLTSXWKEUCB-UHFFFAOYSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2=CCCC2CCC1=O CC(=O)C(=C(C)C)C;CC(=C(C)C)C IMPPAT3_PHYID000955 CID_12305705 Preisocalamendiol preisocalamendiol|preisocalamendiol|Preisocalamendiol CID_12305705 CHEBI:168606 ZINC000015255435 C=C1CC/C=C(/C)\CC[C@H](C(=O)C1)C(C)C C=CCC/C=C/C)\CC[C@H]C=O)C%10))CC)C InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6-/t14-/m0/s1 QTFJNWQFKJITEE-ZDWRTJATSA-N CC1CCCCCCCC(C)C1 CC1CCCCCCCC(O)C1 C=C1CCC=CCCCC(=O)C1 C=C(C)C;C/C=C(/C)C;CC(=O)C IMPPAT3_PHYID000956 CID_20525 2,4,5-Trimethoxybenzaldehyde 2,4,5-tri-me ether-2,4,5-trihydroxybenzaldehyde|2,4,5-trimethoxy benzaldehyde|2,4,5-trimethoxybenzaldehyde|asaronaldehyde|asarylaldehyde|2,4,5-trimethoxybenzaldehyde|2,4,5-trimethoxy benzaldehyde|asarylaldehyde|2,4,5-trimethoxγ-benzaldehyde|asaraldehyde CID_20525 CHEMBL1164301 CHEBI:113543 ZINC000000336939 NDU8J2Q00D SCHEMBL333451 MolPort-000-871-193 COc1cc(C=O)c(cc1OC)OC COcccC=O))ccc6OC))))OC InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 IAJBQAYHSQIQRE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O IMPPAT3_PHYID000957 CID_101405 2,5-Dimethoxy-1,4-benzoquinone 2,5-dimethoxy-p-benzoquinone|2,5-dimethoxybenzoquinone|2,5-dimethoxyquinone|2,5-dimethoxy-p-benzoquinone|2,5-dimethoxybenzoquinone CID_101405 CHEMBL465063 CHEBI:173763 ZINC000001603364 XJL7OE03FS SCHEMBL49737 MolPort-001-783-256 COC1=CC(=O)C(=CC1=O)OC COC=CC=O)C=CC6=O)))OC InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 RMMPZDDLWLALLJ-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 COC1=CC(=O)C(OC)=CC1=O IMPPAT3_PHYID000958 CID_71587142 Acolamone acolamone|acolamone CID_71587142 NKD3ZNY0IP C=C1CCC[C@]2([C@H]1C(=O)[C@@H](CC2)C(C)C)C C=CCCC[C@][C@H]6C=O)[C@@H]CC6))CC)C)))))C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1 TYQALBNCJWAILN-GZBFAFLISA-N CC1CCCC2CCCC(C)C12 CC1CCCC2CCCC(O)C12 C=C1CCCC2CCCC(=O)C12 CC(=O)C;C=C(C)C IMPPAT3_PHYID000959 CID_126324 Heterotropan heterotropan|acoradin CID_126324 COc1cc(OC)c(cc1C1C(C)C(C1c1cc(OC)c(cc1OC)OC)C)OC COcccOC))ccc6CCC)CC4cccOC))ccc6OC))))OC)))))))C))))))OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3 WCERJEZPIONOJU-UHFFFAOYSA-N C1CCC(C2CCC2C2CCCCC2)CC1 C1CCC(C2CCC2C2CCCCC2)CC1 c1ccc(C2CCC2c2ccccc2)cc1 cOC IMPPAT3_PHYID000960 CID_6452183 Acoragermacrone acoragermacrone CID_6452183 C/C/1=C/CC/C(=C\C(=O)[C@@H](CC1)C(C)C)/C C/C=C/CC/C=C\C=O)[C@@H]CC\%10))CC)C)))))/C InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10-/t14-/m0/s1 RESNWHKKMVJDFA-AWOVNWSUSA-N CC1CCCCCCCCC1 OC1CCCCCCCCC1 O=C1C=CCCC=CCCC1 C/C=C(/C)C;C/C(C)=C\C(=O)C IMPPAT3_PHYID000961 CID_3083746 1-(2,4,5-Trimethoxyphenyl)propan-2-one acoramone|acoramone CID_3083746 CHEMBL481233 CHEBI:174152 ZINC000002558114 SCHEMBL6554363 COc1cc(OC)c(cc1CC(=O)C)OC COcccOC))ccc6CC=O)C)))))OC InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 AQZHZTTUVYQMIN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(C)=O IMPPAT3_PHYID000962 CID_177420827 Epoxyisoacoragermacrone Epoxyisoacoragermacrone|epoxisoacoragermacrone|epoxyisoacoragermacrone|Epoxyisoacoragermacrone CID_177420827 C/C/1=C/C(=O)C(CCC2(C(CC1)O2)C)C(C)C C/C=C/C=O)CCCCCCC\%10))O3))C))))CC)C InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4)14(17-15)6-5-11(3)9-13(12)16/h9-10,12,14H,5-8H2,1-4H3/b11-9- NQZPAWDCWXLOCT-LUAWRHEFSA-N CC1CCCCC2CC2CCC1 OC1CCCCC2OC2CCC1 O=C1C=CCCC2OC2CCC1 CC(=O)/C=C(/C)C;CC1OC1(C)C IMPPAT3_PHYID000963 CID_13255923 mukulol mukulol|mukulol|mukulol (allylcembrol)|mukulol CID_13255923 C/C/1=C\CC/C(=C/CC/C(=C/[C@H]([C@@H](CC1)C(C)C)O)/C)/C C/C=C\CC/C=C/CC/C=C/[C@H][C@@H]CC\%14))CC)C)))O)))/C)))))/C InChI=1S/C20H34O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h9-10,14-15,19-21H,6-8,11-13H2,1-5H3/b16-9+,17-10+,18-14+/t19-,20+/m0/s1 HVZNIISBCURSMR-ALFIBICVSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 C/C=C(\C)C;C/C(C)=C/C;CO IMPPAT3_PHYID000964 CID_91747434 Calamenone calamenone|calamenone|calamenone CID_91747434 O[C@H]1C[C@@H]2C[C@@]31[C@H](C)CCC3C(C2=O)(C)C O[C@H]C[C@@H]C[C@]5[C@H]C)CCC5CC9=O))C)C InChI=1S/C14H22O2/c1-8-4-5-10-13(2,3)12(16)9-6-11(15)14(8,10)7-9/h8-11,15H,4-7H2,1-3H3/t8-,9-,10?,11+,14-/m1/s1 ZPXYQKMXCQAADS-URSAFCLMSA-N CC1CC2CCCC23CCC1C3 OC1CC2CCCC23CCC1C3 O=C1CC2CCCC23CCC1C3 CO;CC(=O)C IMPPAT3_PHYID000965 CID_75250012 Calamensesquiterpinenol calamensesquiterpinenol CID_75250012 CHEBI:173706 CC1CCC2C31CC(CC3O)(C)C(=O)C2(C)C CCCCCC5CCCC5O)))C)C=O)C6C)C InChI=1S/C15H24O2/c1-9-5-6-10-13(2,3)12(17)14(4)7-11(16)15(9,10)8-14/h9-11,16H,5-8H2,1-4H3 DDUWSZBURGHFEW-UHFFFAOYSA-N CC1CC2CCCC23CCC1C3 OC1CC2CCCC23CCC1C3 O=C1CC2CCCC23CCC1C3 CO;CC(=O)C IMPPAT3_PHYID000966 CID_53249445 4,7-Decadienal, (Z,Z)- (z,z)4,7-decadienal CID_53249445 0D7ZQ53IJI SCHEMBL7756368 CC/C=C\C/C=C\CCC=O CC/C=C\C/C=C\CCC=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6- MZLGFRRNMCCNBB-CWWKMNTPSA-N C/C=C\C;CC=O IMPPAT3_PHYID000967 CID_46906714 (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal (z)-3-(2,4,5-trimethoxyphenyl)-2-propenal|(z)3-(2,4,5-trimethoxyphenyl)-2-propenal|z-3-(2,4,5-trimethoxyphenyl)-2-propenal CID_46906714 CHEMBL1163242 CHEBI:174139 ZINC000014822195 O=C/C=C\c1cc(OC)c(cc1OC)OC O=C/C=C\cccOC))ccc6OC))))OC InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4- DNAVOCNYHNNEQI-PLNGDYQASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C=O;cOC IMPPAT3_PHYID000968 CID_518975 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene calamene|cadina-1(10),6,8-triene CID_518975 CC1CCc2c(C1)c(ccc2C)C(C)C CCCCccC6)cccc6C))))CC)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8,10-11H,5,7,9H2,1-4H3 LVIDDMJSLAVTSZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID000969 CID_91752790 (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one 1(5),7(11)-guaiadien-8-one|(+)-calamusenone|calamusenone|calamusenone (3,8-dimethyl-5 (1-methylethylidene-1,2,3,4,5,6,7,8-octahydro azulene-6-one)|calamusenone (3,8-dimethyl-5 (1-methylethylidene-1,2,3,4,5,6,7,8-octahydro azulene-6-one) CID_91752790 ZINC000015264547 C[C@H]1CC(=O)C(=C(C)C)CC2=C1CC[C@@H]2C C[C@H]CC=O)C=CC)C))CC=C7CC[C@@H]5C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1 WJQUHMZHLUTNPJ-QWRGUYRKSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2=C(CCC2)CCC1=O CC(=O)C(=C(C)C)C;CC(=C(C)C)C IMPPAT3_PHYID000970 CID_442615 Lucenin-2 lucenin 2|Lucenin 2|luteolin-6,8-c-diglucoside|lucenin-2|Lucenin-2 CID_442615 CHEBI:6553 ZINC000004098553 OC[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O OC[C@H]O[C@H][C@@H][C@@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22-,23-,24-,26+,27+/m1/s1 ZLPSOQFIIQIIAX-JDGZUBLHSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;c=O;COC;cO;coc IMPPAT3_PHYID000971 CID_172430956 Acorine acorine CID_172430956 CC(=O)O[C@H]1C[C@@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H](C3)C[C@]12[C@H]5[C@H](O)[C@H]([C@@H](C41O)O)C(=C)C2 CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]C6)C[C@][C@H]6[C@H]O)[C@H][C@@H]C%116O))O))C=C)C6 InChI=1S/C23H31NO5/c1-10-4-21-5-12-8-24-9-20(3)6-13(29-11(2)25)7-22(16(12)20)17(21)15(26)14(10)18(27)23(21,28)19(22)24/h12-19,26-28H,1,4-9H2,2-3H3/t12-,13+,14-,15-,16-,17-,18+,19+,20+,21-,22+,23?/m1/s1 MKBDARIDQJIABU-UCRFRDRDSA-N CC1CC23CC4CC5CC6CCCC7(C64)C5C2CC1CC37 CC1CC23CC4CN5CC6CCCC7(C64)C5C2CC1CC37 C=C1CC23CC4CN5CC6CCCC7(C64)C5C2CC1CC37 CC(=O)OC;CN(C)C;CO;C=C(C)C IMPPAT3_PHYID000972 CID_10881 Tropone (-)-tropone CID_10881 ZINC000002034873 CO48X7SUFH SCHEMBL316824 MolPort-003-928-616 O=c1cccccc1 O=ccccccc7 InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H QVWDCTQRORVHHT-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 c=O IMPPAT3_PHYID000973 CID_11972555 alpha-Acorenol acorenol|alpha-acorenol|alpha-Acorenol CID_11972555 CC1=CC[C@]2(CC1)[C@@H](C)CCC2C(O)(C)C CC=CC[C@]CC6))[C@@H]C)CCC5CO)C)C InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13?,15-/m0/s1 XDVDHFJMCJWDPI-YOYPFHDYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;CO IMPPAT3_PHYID000974 CID_12480741 (-)-Acorenone 4-acoren-3-one|acorenone|acorenone|acorenone 1 CID_12480741 CHEMBL1814555 CHEBI:68151 O=C1C[C@@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C O=CC[C@@]CC=C6C))))[C@@H]C)CC[C@H]5CC)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1 HBTHUBMUAHAWBC-YDHLFZDLSA-N CC1CCCC2(CCCC2)C1 OC1CCCC2(CCCC2)C1 O=C1C=CCC2(CCCC2)C1 CC=C(C)C(=O)C IMPPAT3_PHYID000975 CID_14014430 (-)-beta-Curcumene (-)-beta-curcumene|beta-curcumene|beta-curcumene|Curcumene,β-|β-curcumene|beta curcumene|(-)-beta-Curcumene CID_14014430 CHEBI:62760 CC(=CCC[C@H](C1=CCC(=CC1)C)C)C CC=CCC[C@H]C=CCC=CC6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 JXZQZARENYGJMK-CQSZACIVSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C IMPPAT3_PHYID000976 CID_25750964 Acoric acid acoric-acid|acoric acid CID_25750964 ZINC000013307544 OC(=O)C[C@@H]([C@@]1(CC[C@H](C(=O)C1)C)C(=O)C(C)C)C OC=O)C[C@@H][C@@]CC[C@H]C=O)C6))C))))C=O)CC)C))))C InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)O;CC(=O)C;CC(C)=O IMPPAT3_PHYID000977 CID_102443 Isoterpinolene p-Mentha-2,4(8)-diene|cyclohexene, 3-methyl-6-(1-methylethylidene)|iso-terpinolene|cyclohexene, 3-methyl-6-(1- methylethylidene) or isoterpinolene|isoterpinolene|p-mentha-2-4 (8)-diene CID_102443 CHEBI:88840 SCHEMBL2703916 CC1CCC(=C(C)C)C=C1 CCCCC=CC)C))C=C6 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3 CIPXOBMYVWRNLL-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 CC=CC(=C(C)C)C IMPPAT3_PHYID000978 CID_11106485 beta-Cedrene beta-cedrene|beta-Cedrene|β-cedrene|cedrene, beta|beta-cedrene|(+)-beta-Cedrene CID_11106485 ZINC000059778864 6QL7ERD5Q1 SCHEMBL1005543 C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C C=CCC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 DYLPEFGBWGEFBB-OSFYFWSMSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 C=C(C)C IMPPAT3_PHYID000979 CID_11830551 (-)-alpha-Himachalene alpha himachalene|alpha-himachalene|α-himachalene|alpha-himachalene|α-himachalene oxide|a-himachalene|alpha-himachalene|(-)-alpha-Himachalene CID_11830551 CHEMBL3120652 CHEBI:49218 1DB5J66V5P SCHEMBL1004667 CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C CC=C[C@H][C@@H]CC6))C=C)CCCC7C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1 ZJSIKVDEOWWVEH-KBPBESRZSA-N CC1CCCCC2CCCCC12 CC1CCCCC2CCCCC12 C=C1CCCCC2C=CCCC12 C=C(C)C;CC(=CC)C IMPPAT3_PHYID000980 CID_90351 Acoradiene α-acoradiene|acoradiene† CID_90351 CC1=CC[C@@]2(CC1)[C@H](C)CC[C@H]2C(=C)C CC=CC[C@@]CC6))[C@H]C)CC[C@H]5C=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 DVBSKQAFCDJNSL-QLFBSQMISA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID000981 CID_65575 Cedrol cedrol|alpha-cedrol|α-cedrol|Cedrol CID_65575 CHEMBL1974890 CHEBI:10217 ZINC000003978626 63ZM9703BO SCHEMBL107488 MolPort-003-910-655 C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O C[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)C7C)C)))C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 SVURIXNDRWRAFU-OGMFBOKVSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID000982 CID_6858 3,4,5-Trimethoxybenzaldehyde 3,4,5-trimethoxybenzaldehyde CID_6858 CHEMBL3577781 ZINC000002504375 WL86YD76N6 SCHEMBL96635 COc1cc(C=O)cc(c1OC)OC COcccC=O))ccc6OC)))OC InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 OPHQOIGEOHXOGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O IMPPAT3_PHYID000983 CID_165536 Aristolone aristolone|Aristolone CID_165536 CHEMBL512374 ZINC000006030836 MolPort-044-723-195 O=C1C=C2CCC[C@H]([C@@]2([C@H]2[C@@H]1C2(C)C)C)C O=CC=CCCC[C@H][C@@]6[C@H][C@@H]%10C3C)C))))C))C InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1 UGVIZCBJCSXBCJ-JWFUOXDNSA-N CC1CC2CCCCC2C2CC12 OC1CC2CCCCC2C2CC12 O=C1C=C2CCCCC2C2CC12 CC(=CC(=O)C)C IMPPAT3_PHYID000984 CID_5316254 Acorone acorone|acorone CID_5316254 CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@H](C(=O)C2)C)C)C CC[C@H]C=O)C[C@@H][C@@]5CC[C@H]C=O)C6))C)))))C)))))C InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m1/s1 AGUISGUERLMHFF-PKIAMQTDSA-N CC1CCCC2(CCC(C)C2)C1 OC1CCCC2(CCC(O)C2)C1 O=C1CCCC2(CCC(=O)C2)C1 CC(=O)C IMPPAT3_PHYID000985 CID_454 Octanal octanal|n-octanal|octanal|octanal,n|Octanal CID_454 CHEMBL18407 CHEBI:17935 ZINC000001529222 XGE9999H19 SCHEMBL28601 MolPort-001-783-783 CCCCCCCC=O CCCCCCCC=O InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 NUJGJRNETVAIRJ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID000986 CID_62385 1-Methyl-4-(prop-1-en-2-yl)benzene 1-methyl-4-isopropenyl-benzene|alpha-p-dimethyl-styrene|alpha,p dimethylstyrene|alpha,p-dimethylstyrene|dehydro-p-cymene|p-cymenene|dehydro-p-cymcne|dehydro p-cymene|(+α,p-dimethylstyrene)|α- p-dimethylstyrene|α-panasinsen|1-Methyl-4-(prop-1-en-2-yl)benzene CID_62385 CHEBI:89920 ZINC000001584796 XC8HY3OB86 SCHEMBL94501 Cc1ccc(cc1)C(=C)C Ccccccc6))C=C)C InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3 MMSLOZQEMPDGPI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=C)C IMPPAT3_PHYID000987 CID_8164 Octyl acetate octyl acetate|n-octyl acetate|octyl acetate|Octyl acetate|Octyl acetate|octyl-acetate|octylacetate|1-octyl acetate|acetic acid octyl ester CID_8164 CHEMBL2228456 CHEBI:87495 ZINC000001694404 X0FN2J413S SCHEMBL1500 MolPort-003-959-095 CCCCCCCCOC(=O)C CCCCCCCCOC=O)C InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 YLYBTZIQSIBWLI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID000988 CID_6552024 (+)-alpha-Funebrene Funebrene,alpha-|alpha-funebrene|α-funebrene CID_6552024 ZINC000057988891 CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C CC=CC[C@]C[C@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 IRAQOCYXUMOFCW-GUIRCDHDSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CC=C(C)C IMPPAT3_PHYID000989 CID_530816 alpha-Bourbonene bourbonene|alpha-bourbonene|α-bourbonene|abourbonene|alpha-Bourbonene CID_530816 CHEBI:88649 CC(C1CCC2(C1C1C(=CCC21)C)C)C CCCCCCC5CC=CCC75)))C))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3 FAIMMSRDTUMTQR-UHFFFAOYSA-N C1CC2C(C1)C1CCCC21 C1CC2C(C1)C1CCCC21 C1=CC2C(C1)C1CCCC21 CC=C(C)C IMPPAT3_PHYID000990 CID_5362620 cis-4-Decenal (z)-4-decenal|cis-4-decenal CID_5362620 CHEBI:90056 ZINC000004538403 5R675PGU7K SCHEMBL1255463 CCCCC/C=C\CCC=O CCCCC/C=C\CCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6- CWRKZMLUDFBPAO-SREVYHEPSA-N CC=O;C/C=C\C IMPPAT3_PHYID000991 CID_101596917 beta-Maaliene beta maaleine|beta maaliene|beta-maaliene|beta-maaliene|β-maaliene|(1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene CID_101596917 CHEBI:132831 ZINC000085511874 CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C CC=C[C@H][C@H]C3C)C))CC[C@@]6CCC%10)))C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1 UPGLJTCDRBIZKP-KYOSRNDESA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2C(CCC1)CCC1CC21 CC(=C(C)C)C IMPPAT3_PHYID000992 CID_518472 Bornyl formate bornyl formate CID_518472 SCHEMBL309630 O=COC1CC2C(C1(C)CC2)(C)C O=COCCCCC5C)CC5)))C)C InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3 RDWUNORUTVEHJF-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC=O IMPPAT3_PHYID000993 CID_25244198 (1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane beta ylangene|beta-ylangene|β-ylangene|beta-ylangene|beta-Ylangene CID_25244198,CID_519779 CC(C1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C)C CCCCC[C@][C@H][C@@H]6C4C=C)CC6))))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1 UPVZPMJSRSWJHQ-KYRRZXGASA-N CC1CCC2C3CCCC2C13 CC1CCC2C3CCCC2C13 C=C1CCC2C3CCCC2C13 C=C(C)C IMPPAT3_PHYID000994 CID_73950880 Prezizaene prezizaene|Prezizaene CID_73950880 ZINC000059778874 C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(=C)C2(C)C C[C@H]CC[C@H][C@]5CC[C@H]C5)C=C)C7C)C InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-/m0/s1 RFSYBMDOYOBTCL-ZGFBFQLVSA-N CC1CC2CCCC23CCC1C3 CC1CC2CCCC23CCC1C3 C=C1CC2CCCC23CCC1C3 C=C(C)C IMPPAT3_PHYID000995 CID_5317319 cis-beta-Farnesene cis-beta-Farnesene|(z)-beta-farnesene|(Z)-beta-farnesene|(Z)-beta-Farnesene|(z)beta-farnesene|z-beta-farnesene|(z)-β-farnesene|cis beta farnesene|cis-β-famesene|cis-β -farnesene|farnesene, beta, cis|(z )-β -farnesene|(z )-β-farnesene|(z)- β -farnesene|(z)-β -farnesene|(2)-β-farnesene|(z)- beta-farnesene|(z)-(b)-farnesene*|(z)-b-famesene|(z)-b-farnesene|(z)-β- famesene|(z)-β- farnesene|(z)-β-farnesene*|(z)-β-farnesesne|cis-pfarnesene|cis-β- farnesene|cis-β-farnesene+β-santalene|z-β-famesene|z-β-farnesene|z)-β-famesene|beta-Farnesene, (6Z)- CID_5317319 CHEBI:39242 ZINC000059586886 G7F9BVF1UR SCHEMBL16820318 C=CC(=C)CC/C=C(\CCC=C(C)C)/C C=CC=C)CC/C=C\CCC=CC)C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12- JSNRRGGBADWTMC-QINSGFPZSA-N C=CC(=C)C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID000996 CID_12308846 (+)-delta-Selinene δ-selinene|delta-selinene|delta-selinene|𝛿-selinene CID_12308846 CHEBI:49279 CC1=C2C=C(CC[C@]2(CCC1)C)C(C)C CC=CC=CCC[C@]6CCC%10)))C))))CC)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1 VEGYMPQCXPVQJY-OAHLLOKOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID000997 CID_6427071 2,5-Dimethoxy-p-cymene thymohydroquinone dimethyl ether|2,5-dimethoxy-p-cymene|2,5-dimethoxy p-cymene|2,5-dimethoxy-p-cymene ( = thymoquinol dimethyl ether)|2,5-dimethoxy- p-cymene*|p-2,5-dimethoxycymene|thymohydroquinon dimethyether|2,5-Dimethoxy-p-cymene CID_6427071 CHEMBL456933 SCHEMBL12613923 COc1cc(C(C)C)c(cc1C)OC COcccCC)C))ccc6C)))OC InChI=1S/C12H18O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8H,1-5H3 VTRMVHBUTNPBTP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID000998 CID_11458355 Arhimachalene arhimachalene|ar-himachalene CID_11458355 ZINC000085867185 Cc1ccc2c(c1)C(C)(C)CCC[C@@H]2C Ccccccc6)CC)C)CCC[C@@H]7C InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1 RIHWULAZACSXEV-LBPRGKRZSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 c1ccc2c(c1)CCCCC2 IMPPAT3_PHYID000999 CID_10446 Neophytadiene neophytadiene|Neophytadiene|neophytadiene (isomer2)|Neophytadiene CID_10446 CHEBI:145817 HL3QFB56FB SCHEMBL5949551 MolPort-006-395-334 C=CC(=C)CCCC(CCCC(CCCC(C)C)C)C C=CC=C)CCCCCCCCCCCCC)C)))))C)))))C InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3 NIDGCIPAMWNKOA-UHFFFAOYSA-N C=CC(=C)C IMPPAT3_PHYID001000 CID_7128 Methyl isoeugenol cis-methyl isoeugenol|methyl cis-isoeugnol CID_7128 CHEBI:14469 MolPort-006-110-439 CC=Cc1ccc(c(c1)OC)OC CC=Ccccccc6)OC)))OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 NNWHUJCUHAELCL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=CC IMPPAT3_PHYID001001 CID_637776 Methylisoeugenol methylisoeugenol|trans-methylisoeugenol|eugenol iso, methyl ether|trans-methyl isoeugenol|trans‐methyl isoeugenol|methyl isoeugenol'|methyl isoeugenol|methyl-isoeugenol|Methylisoeugenol CID_637776 CHEMBL465829 CHEBI:6877 ZINC000000404370 J6M6C71VVR SCHEMBL112937 MolPort-000-698-027 C/C=C/c1ccc(c(c1)OC)OC C/C=C/cccccc6)OC)))OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ NNWHUJCUHAELCL-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C IMPPAT3_PHYID001002 CID_91750143 Clovenol clovenol|clovenol3 CID_91750143 O[C@@H]1CC[C@@]23C[C@@]1(C)CCC3C(CC2)(C)C O[C@@H]CC[C@]C[C@@]6C)CCC6CCC9))C)C InChI=1S/C15H26O/c1-13(2)8-9-15-7-5-12(16)14(3,10-15)6-4-11(13)15/h11-12,16H,4-10H2,1-3H3/t11?,12-,14-,15+/m1/s1 ZCECGQRKYOENSP-YBVGDJDPSA-N C1CC2CCC3CCCC3(C1)C2 C1CC2CCC3CCCC3(C1)C2 C1CC2CCC3CCCC3(C1)C2 CO IMPPAT3_PHYID001003 CID_21674978 acorenone B acorenone b|acorenone B|acorenone B CID_21674978 O=C1C[C@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C O=CC[C@]CC=C6C))))[C@@H]C)CC[C@H]5CC)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1 HBTHUBMUAHAWBC-KCQAQPDRSA-N CC1CCCC2(CCCC2)C1 OC1CCCC2(CCCC2)C1 O=C1C=CCC2(CCCC2)C1 CC=C(C)C(=O)C IMPPAT3_PHYID001004 CID_91747487 trans-alpha-Bergamotol trans-α-bergamotol|trans-alpha-Bergamotol CID_91747487 OC/C(=C\CC[C@]1(C)C2CC=C(C1C2)C)/C OC/C=C\CC[C@]C)CCC=CC6C6))C)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13?,14?,15-/m1/s1 JGINTSAQGRHGMG-MNWSMPJUSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID001005 CID_636750 gamma-Asarone 1,2,4-trimethoxy-5-(2-propenyl)benzene|gamma-asarone|γ-asarone|euasarone CID_636750 CHEBI:81353 SCHEMBL942820 MolPort-046-141-293 C=CCc1cc(OC)c(cc1OC)OC C=CCcccOC))ccc6OC))))OC InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 AUNAUZZQBAIQFJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID001006 CID_6452086 alpha-Cyperone (+)-alpha-cyperone|alpha-cyperone|alpha-cyperone|Cyperone, (+)alpha-|Cyperone,alpha-|α-cyperone|alpha-cyperone|alpha-Cyperone CID_6452086 CHEMBL1939885 ZINC000001708728 ZL24SG1C2D SCHEMBL8170833 MolPort-020-005-765 CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C CC=C)[C@@H]CC[C@@]C=CC)C=O)CC6))))C6))C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1 KUFXJZXMWHNCEH-DOMZBBRYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 C=C(C)C;CC(=O)C(C)=C(C)C IMPPAT3_PHYID001007 CID_15076 1-Heptadecanol heptadecan-1-ol|heptadecanol|1-heptadecanol|1-hrptadecanol|n-heptadecanol|1-Heptadecanol CID_15076 CHEMBL278989 CHEBI:77470 ZINC000043649353 N3IL85TMCX SCHEMBL29893 MolPort-002-485-402 CCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCO InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 GOQYKNQRPGWPLP-UHFFFAOYSA-N CO IMPPAT3_PHYID001008 CID_11402120 Isoacoron isoacorone|iso-acorone CID_11402120 ZINC000034558073 CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@@H](C(=O)C2)C)C)C CC[C@H]C=O)C[C@@H][C@@]5CC[C@@H]C=O)C6))C)))))C)))))C InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11-,14-,15-/m0/s1 AGUISGUERLMHFF-GVARAGBVSA-N CC1CCCC2(CCC(C)C2)C1 OC1CCCC2(CCC(O)C2)C1 O=C1CCCC2(CCC(=O)C2)C1 CC(=O)C IMPPAT3_PHYID001009 CID_78215 2,3-Dimethoxytoluene 2,3-dimethoxytoluene CID_78215 ZINC000000388105 SCHEMBL134856 MolPort-003-925-911 COc1c(OC)cccc1C COccOC))cccc6C InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3 WMXFNCKPYCAIQW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID001010 CID_8918 Nonyl acetate nonyl acetate|nonyl acetate|Nonyl acetate|n-nonyl acetate CID_8918 CHEMBL2228457 CHEBI:87511 ZINC000001631228 M2SE618B1L SCHEMBL115437 MolPort-003-909-621 CCCCCCCCCOC(=O)C CCCCCCCCCOC=O)C InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3 GJQIMXVRFNLMTB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001011 CID_1549041 cis-Isoeugenol cis isoeugenol|cis-isoeugenol|Cis-isoeugenol|(z)-isoeugenol CID_1549041 CHEMBL445206 CHEBI:50543 ZINC000012405001 2A4KEV8DNH SCHEMBL300766 C/C=C\c1ccc(c(c1)OC)O C/C=C\cccccc6)OC)))O InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3- BJIOGJUNALELMI-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C\C;cO IMPPAT3_PHYID001012 CID_6431015 Cedr-8-ene alpha-cedrene|alpha-Cedrene|alpha-cedrene|α-cedrene|cedrene|cedrene|alpha-cedrene|cedr-8-ene|α- cedrene|alpha-Cedrene CID_6431015 CHEBI:10216 ZINC000008234283 50D4A81G8T SCHEMBL538361 MolPort-002-526-489 CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C CC=CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 IRAQOCYXUMOFCW-OSFYFWSMSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CC=C(C)C IMPPAT3_PHYID001013 CID_853433 Isoeugenol (e)-isoeugenol|(E)-isoeugenol|isoeugenol|Isoeugenol|trans isoeugenol|trans-isoeugenol|isoeugenol,trans-|eugenol, iso|eugenol iso, trans|iso-eugenol|Isoeugenol CID_853433 CHEMBL193598 CHEBI:50545 ZINC000000391122 28FSR1NAY4 SCHEMBL57986 MolPort-000-710-920 C/C=C/c1ccc(c(c1)OC)O C/C=C/cccccc6)OC)))O InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C;cO IMPPAT3_PHYID001014 CID_527247 Zizaene khusimene=khusene|zizaene CID_527247 CC1CCC2C31CCC(C3)C(C2=C)(C)C CCCCCC5CCCC5)CC7=C))C)C InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3 VBZRHXLPRWBPEH-UHFFFAOYSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 C=C(C)C IMPPAT3_PHYID001015 CID_6428280 beta-Acoradiene acoradiene|alpha-acoradiene|alpha-acoradiene CID_6428280 ZINC000062237779 CC1=CC[C@]2(CC1)[C@@H](C)CC[C@@H]2C(=C)C CC=CC[C@]CC6))[C@@H]C)CC[C@@H]5C=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m0/s1 DVBSKQAFCDJNSL-ZNMIVQPWSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID001016 CID_6429134 Acora-4,10-diene acorα-3(10),14-diene CID_6429134 CC1=CCC2(CC1)C(=C)CCC2C(C)C CC=CCCCC6))C=C)CCC5CC)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,14H,4-6,8-10H2,1-3H3 QZGRYPDXCBFNRS-UHFFFAOYSA-N CC1CCCC12CCCCC2 CC1CCCC12CCCCC2 C=C1CCCC12CC=CCC2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID001017 CID_91748860 alpha-Neocallitropsene α-neocallitropscene|α-neocallitropsene CID_91748860 CC1=CCC2(CC1)[C@H](C)CC[C@@H]2C(C)C CC=CCCCC6))[C@H]C)CC[C@@H]5CC)C InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1 OHMAJNDAPNNXHC-GRKKQISMSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C IMPPAT3_PHYID001018 CID_12304273 gamma-Curcumene γ-curcumene|gamma-curcumene|gamma-curcumene|y-curcumene|γ- curcumene|gamma-Curcumene CID_12304273 CHEBI:63696 CC(=CCC[C@H](C1=CC=C(CC1)C)C)C CC=CCC[C@H]C=CC=CCC6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 NGIVKZGKEPRIGG-CQSZACIVSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CC=C(C)CC1 IMPPAT3_PHYID001019 CID_5460659 (+)-5-Epi-aristolochene 5-epi-aristolochene CID_5460659 CHEBI:23925 ZINC000059778440 CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2 CC=C)[C@@H]CC=C[C@@]C6)C)[C@H]C)CCC6 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 YONHOSLUBQJXPR-UMVBOHGHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID001020 CID_91750097 Sesquithuriferol sesquithuriferol CID_91750097 O[C@@H]1[C@@]2(C)CC[C@]3(C2)C(C1(C)C)CC[C@H]3C O[C@@H][C@@]C)CC[C@]C5)CC7C)C))CC[C@H]5C InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1 UQKRCCOELQIGCU-GMRBNDCZSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 CO IMPPAT3_PHYID001021 CID_91753706 6alpha-Hydroxygermacra-1(10),4-diene 6α-hydroxygermacra-1(10),4-diene CID_91753706 C/C/1=C\CC/C(=C/C[C@@H](CC1)C(C)C)/C C/C=C\CC/C=C/C[C@@H]CC\%10))CC)C)))))/C InChI=1S/C15H26/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,12,15H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+/t15-/m1/s1 YDLBHMSVYMFOMI-DFSVIBJJSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 C/C=C(\C)C IMPPAT3_PHYID001022 CID_15161428 Khusiol khusiol CID_15161428 ZINC000034490798 SCHEMBL5066801 C[C@H]1CC[C@H]2[C@@]31CC[C@]([C@@H](C3)O)(C2(C)C)C C[C@H]CC[C@H][C@]5CC[C@][C@@H]C6)O))C6C)C))C InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1 CSTOJISGDOIIDQ-PRSHDEELSA-N C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 CO IMPPAT3_PHYID001023 CID_13357 Methyl 2-methylbutyrate methyl 2-methylbutyrate|me-2-methylbutyrate|me-2-methylbutanoate|methyl-2-methylbutanoate|methyl 2-methyl butanoate|methyl 2-methylbutanoate|methyl-2-methylbutyrate CID_13357 CHEMBL2287316 CHEBI:88538 OLG4D4939V SCHEMBL108113 MolPort-003-929-045 CCC(C(=O)OC)C CCCC=O)OC)))C InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 OCWLYWIFNDCWRZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001024 CID_596373 Phenol, 2-methoxy(2-propenyl)- 2-methoxy-3-(2-propenyl)phenol|2-methoxy-3-allylphenol|phenol-2-methoxy-3-(2-propenyl) CID_596373 SCHEMBL3739900 COc1c(CC=C)cccc1O COccCC=C)))cccc6O InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3 HKHVWTUGAJEQNP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;C=CC IMPPAT3_PHYID001025 CID_20745 6-Methylhept-5-en-2-ol 6-methyl-5-hepten-2-ol|6-methylhept-5-en-2-ol|hept-5-en-2-ol, 6-methyl|sulcatol|6-Methylhept-5-en-2-ol CID_20745 CHEBI:15833 33321H09GI SCHEMBL195482 MolPort-002-501-771 CC(CCC=C(C)C)O CCCCC=CC)C)))))O InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 OHEFFKYYKJVVOX-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID001026 CID_534683 Diepicedrene-1-oxide diepicedrene-1-oxide|dieoicedren-1-oxide|Diepicedrene-1-oxide CID_534683 CC1C2OC2C23CC1C(C)(C)C2CCC3C CCCOC3CCC7CC)C)C5CCC8C InChI=1S/C15H24O/c1-8-5-6-11-14(3,4)10-7-15(8,11)13-12(16-13)9(10)2/h8-13H,5-7H2,1-4H3 HETWPUJFGKDFMN-UHFFFAOYSA-N C1CC2CC3CC4CC4C2(C1)C3 C1CC2CC3CC4OC4C2(C1)C3 C1CC2CC3CC4OC4C2(C1)C3 CC1OC1C IMPPAT3_PHYID001027 CID_13874489 (1R,4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-ol allo-khusinol|khusinol|khusinol|Khusinol|(1R,4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-ol CID_13874489 ZINC000238755843 CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(C)C CC=C[C@H][C@H][C@@H]C6)O))C=C)CC[C@@H]6CC)C InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-16H,4-6,8H2,1-3H3/t12-,13-,14-,15-/m1/s1 WFHKESPONQXPGD-KBUPBQIOSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC(=CC)C;CO;C=C(C)C IMPPAT3_PHYID001028 CID_15600 Decane decane|decane|Decane|n-decane|decane, n|Decane CID_15600 CHEMBL134537 CHEBI:41808 ZINC000001648227 NK85062OIY SCHEMBL20870 MolPort-001-783-724 CCCCCCCCCC CCCCCCCCCC InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 DIOQZVSQGTUSAI-UHFFFAOYSA-N IMPPAT3_PHYID001029 CID_8141 Nonane nonane|n-Nonane|nonane|Nonane|nonane, n|nonane,n|Nonane CID_8141 CHEMBL335900 CHEBI:32892 ZINC000001698517 T9W3VH6G10 SCHEMBL23798 MolPort-003-929-477 CCCCCCCCC CCCCCCCCC InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 BKIMMITUMNQMOS-UHFFFAOYSA-N IMPPAT3_PHYID001030 CID_19602 2-Pentylfuran 2-n-pentylfuran|2-pentyl-furan|2-pentyl-furane|2-pentylfuran|pentylfuran, 2-|2-amyl furan|2-amylfuran|2-penthyl furan CID_19602 CHEMBL3182720 CHEBI:89197 ZINC000001997926 6I0QAJ1JZQ SCHEMBL221257 MolPort-001-767-620 CCCCCc1ccco1 CCCCCcccco5 InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 YVBAUDVGOFCUSG-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID001031 CID_247573 Isobornyl acetate isobornyl acetate|iso-bornyl acetate|Isobornyl acetate CID_247573,CID_6950273 ZINC000100028042 SCHEMBL1133020 CC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C CC=O)O[C@H]C[C@@H]C[C@]5C)CC5)))C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 KGEKLUUHTZCSIP-JFGNBEQYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID001032 CID_91749818 cis-Calamenen-10-ol cis-calamenen-10-ol|cis-Calamenen-10-ol CID_91749818 CC([C@H]1CC[C@@](c2c1cc(C)cc2)(C)O)C CC[C@H]CC[C@@]cc6ccC)cc6))))))C)O)))))C InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15-/m1/s1 MTOMOICLIZNIAM-IUODEOHRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID001033 CID_160491 Cyclocolorenone cyclocolorenone|cyclocolorenone|Cyclocolorenone|Cyclocolorenone CID_160491 C[C@@H]1CC[C@@H]2[C@H](C3=C(C(=O)C[C@H]13)C)C2(C)C C[C@@H]CC[C@@H][C@H]C=CC=O)C[C@H]%105)))C)))C3C)C InChI=1S/C15H22O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11-,14-/m1/s1 ZEEUIOBUKGZKPS-IDTAVKCVSA-N CC1CC2CCCC3CC3C2C1 OC1CC2CCCC3CC3C2C1 O=C1C=C2C(CCCC3CC23)C1 CC1=C(C)CCC1=O IMPPAT3_PHYID001034 CID_8184 1-Undecanol n-Undecanol|undecanol|1-undecanol|undecan-1-ol|undecanol *|1-Undecanol CID_8184 CHEMBL444525 CHEBI:87499 ZINC000001596062 06MJ0P28T3 SCHEMBL20655 MolPort-001-788-271 CCCCCCCCCCCO CCCCCCCCCCCO InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 KJIOQYGWTQBHNH-UHFFFAOYSA-N CO IMPPAT3_PHYID001035 CID_5851118 (Z)-1,2,3-Trimethoxy-5-propenylbenzene (z )-isoelimicin|(Z)-Isoelemicin CID_5851118 ZINC000017147690 YZ13RPH3PQ SCHEMBL5166687 C/C=C\c1cc(OC)c(c(c1)OC)OC C/C=C\cccOC))ccc6)OC)))OC InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5- RRXOQHQFJOQLQR-WAYWQWQTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C;cOC IMPPAT3_PHYID001036 CID_54116259 Deca-4,7-dien-1-OL (4z,7z)-4,7-decadien-1-ol CID_54116259 SCHEMBL8466450 OCCCC=CCC=CCC OCCCC=CCC=CCC InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,11H,2,5,8-10H2,1H3 NKODDQZVUPANMP-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID001037 CID_264 Butyric acid 1-butyric-acid|butanoate|butanoic acid|butyric acid|butyric-acid|butanoate|n-butyric acid|acid butanoic CID_264 CHEMBL14227 CHEBI:30772 ZINC000000895132 40UIR9Q29H SCHEMBL2503 MolPort-001-769-669 CCCC(=O)O CCCC=O)O InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) FERIUCNNQQJTOY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001038 CID_22274848 gamma-Diasarone diasarone 2 CID_22274848 SCHEMBL5280061 COc1cc(OC)c(cc1C1c2c(OC)c(OC)cc(c2C(C1C)CC)OC)OC COcccOC))ccc6CccOC))cOC))ccc6CC9C))CC))))OC))))))))))OC InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3 ZPOQFZFDKXZAGL-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC(C2CCC3CCCCC32)CC1 c1ccc(C2CCc3ccccc32)cc1 cOC IMPPAT3_PHYID001039 CID_8094 Heptanoic acid enanthic acid|enanthic-acid|heptanoic acid|heptylic acid|n-heptanoic acid|heptanoic acid|heptanoicacid|enanthic acid (c7) CID_8094 CHEMBL320358 CHEBI:45571 ZINC000001577199 THE3YNP39D SCHEMBL3564 MolPort-001-780-041 CCCCCCC(=O)O CCCCCCC=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001040 CID_5363523 Thunbergol thunbergol|thunbergolf|Thunbergol CID_5363523 C/C/1=C\CC/C(=C\CCC(/C=C/C(CC1)C(C)C)(C)O)/C C/C=C\CC/C=C\CCC/C=C/CCC\%14))CC)C)))))C)O)))))/C InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10-,18-9+ YAPXSYXFLHDPCK-NOEHIDRGSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCCC=CCCCC=CCC1 C/C=C(\C)C;C/C=C(/C)C;C/C=C/C;CO IMPPAT3_PHYID001041 CID_700861 1-(2,4,5-Trimethoxyphenyl)propan-1-one tri-me ether-1-(2,4,5-trihydroxyphenyl)-1-propanone, CID_700861 CHEMBL1164266 CHEBI:174154 ZINC000000081248 SCHEMBL4764754 MolPort-001-004-322 COc1cc(C(=O)CC)c(cc1OC)OC COcccC=O)CC)))ccc6OC))))OC InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 KUQHFNICKXWOBZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O IMPPAT3_PHYID001042 CID_14083575 1,4,9-Cadinatriene Cadala-1,4,9-triene CID_14083575 CC1=CC2C(=CC1)C(=CCC2C(C)C)C CC=CCC=CC6))C=CCC6CC)C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3 KGEVYKNFJQYULL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2=CC1 CC=C(C)C;CC=C(C)C(C)=CC IMPPAT3_PHYID001043 CID_637760 Chalcone chalcone|chalcone CID_637760 CHEMBL7976 CHEBI:48965 ZINC000038139289 5S5A2Q39HX SCHEMBL27580 MolPort-000-513-959 O=C(c1ccccc1)/C=C/c1ccccc1 O=Ccccccc6))))))/C=C/cccccc6 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ DQFBYFPFKXHELB-VAWYXSNFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 c/C=C/C(c)=O IMPPAT3_PHYID001044 CID_529446 Indane, 1-phenyl phenylindane CID_529446 SCHEMBL503849 c1ccc(cc1)C1CCc2c1cccc2 cccccc6))CCCcc5cccc6 InChI=1S/C15H14/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15/h1-9,15H,10-11H2 VNAFWALXWOAPCK-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC(C2CCC3CCCCC32)CC1 c1ccc(C2CCc3ccccc32)cc1 IMPPAT3_PHYID001045 CID_91754221 (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(((4aR,8aS)-4-isopropyl-1,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol sesquiterpene alcohol CID_91754221 OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3(C)CCC([C@@H]4[C@@H]3CC(=CC4)C)C(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OC[C@@H]O[C@H]OCC)CCC[C@@H][C@@H]6CC=CC6))C)))))CC)C)))))))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H46O11/c1-12(2)14-7-8-27(4,16-9-13(3)5-6-15(14)16)38-26-24(34)22(32)20(30)18(37-26)11-35-25-23(33)21(31)19(29)17(10-28)36-25/h5,12,14-26,28-34H,6-11H2,1-4H3/t14?,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27?/m1/s1 QTUUQMSYZBNFDW-BLJQVZHCSA-N C1CCC(CCC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OCC2CCCC(OC3CCCC4CCCCC43)O2)OC1 C1=CCC2C(C1)CCCC2OC1CCCC(COC2CCCCO2)O1 CO;CO[C@H](C)OC;CC=C(C)C IMPPAT3_PHYID001046 CID_5971 Allyl isothiocyanate allyl isothiocyanate|allyl-isothiocyanate|allylisothiocyanate CID_5971 CHEMBL233248 CHEBI:73224 ZINC000001687017 BN34FX42G3 SCHEMBL41581 MolPort-001-769-093 C=CCN=C=S C=CCN=C=S InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ZOJBYZNEUISWFT-UHFFFAOYSA-N C=CC;CN=C=S IMPPAT3_PHYID001047 CID_15558323 Acronylin acronylin CID_15558323 CHEMBL4584822 ZINC000014819095 COc1c(CC=C(C)C)c(O)cc(c1C(=O)C)O COccCC=CC)C))))cO)ccc6C=O)C)))O InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(17)13(9(3)15)14(10)18-4/h5,7,16-17H,6H2,1-4H3 NYKKDRFAWMGIIT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC=C(C)C;cO;cC(C)=O IMPPAT3_PHYID001048 CID_159969 Acrovestone acrovestone CID_159969 CHEMBL488313 CHEBI:2440 SCHEMBL1230905 COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)C(c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C COccCC=CC)C))))cO)ccc6C=O)C)))O))CccO)cCC=CC)C))))ccc6O))C=O)C)))O)))))CCC)C InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3 KLFWXYAHGSXKAW-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cC(C)=O;cOC;cO;CC=C(C)C IMPPAT3_PHYID001049 CID_2355 Bergapten 5-methoxy psoralen|5-methoxy-psoralen|5-methoxypsoralen|bergapten|5-methoxypsoralen|bergapten|majudin (bergapten)|bergaptene|psoralen, 5-methoxy|Bergapten CID_2355 CHEMBL24171 CHEBI:18293 ZINC000000057731 4FVK84C92X SCHEMBL50066 MolPort-000-880-879 COc1c2ccc(=O)oc2cc2c1cco2 COccccc=O)oc6ccc%10cco5 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 BGEBZHIAGXMEMV-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 coc;cOC;c=O IMPPAT3_PHYID001050 CID_111220 Bauerenol bauerenol|baurenol CID_111220 ZINC000006031047 SCHEMBL3176610 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))[C@]6CC%10))C))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1 TZVDWGXUGGUMCE-JVHXOXOBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID001051 CID_9862 6-Methyl-5-hepten-2-one 6-methyl hept-5-ene-2-one|6-methyl-5-hepten-2-one|6-methyl-hept-5-en-2-one|methyl heptenone|methylheptenone|6-methyl-5-hepten-2-one|6-Methyl-5-hepten-2-one|6-methyl hept-5-en-2-one|6-methyl-hept-5-en-2-one|methyl heptenone|methylheptenone|Methyl heptenone|Methylheptenone|2-methyl-hept-2-en-6-one|6-methy1-5-hepten-2-one|6-methyl–5-hepten-2-one|6-methylhept-5-en-2-0ne|6-methylhept-5-en-2-one|methyl hcptenone|6- methyl-5-hepten-2-one|6-methy-5-hepten-2-one|6-methyk-hepten-2-one|6-methyl 5 hepten-2-one|6-methyl-5 hepten-2-one|6-methyl-5-hepten-2-one,|6-methyl-5-hepten-2-one*|6-methyl-5-hepten-2one|sulcatone|6-Methyl-5-hepten-2-one CID_9862 CHEMBL46340 CHEBI:16310 ZINC000000896810 448353S93V SCHEMBL157735 MolPort-001-788-424 CC(=O)CCC=C(C)C CC=O)CCC=CC)C InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 UHEPJGULSIKKTP-UHFFFAOYSA-N CC(C)=O;CC=C(C)C IMPPAT3_PHYID001052 CID_1252759 alpha-Campholenal alpha-campholenal|alpha-Campholenal|alpha-campholenal|campholenic-aldehyde|alpha-campholene aldehyde|α-campholenal|campholenal, alpha|campholenic aldehyde|alpha-campholenal|α- campholene aldehyde|α-campholenal*|γ-campholene aldehyde|alpha-Campholenal CID_1252759 CHEMBL3184714 CHEBI:49150 ZINC000001063075 75LU5216DI SCHEMBL15316770 MolPort-006-116-272 O=CC[C@H]1CC=C(C1(C)C)C O=CC[C@H]CC=CC5C)C))C InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1 OGCGGWYLHSJRFY-SECBINFHSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID001053 CID_101638579 Caryophylla-4(14),8(15)-dien-5alpha-ol caryophylla-4(14),8(15)-dien-5alpha-ol|caryophylla-4(14),8(15) dien-5α-ol|caryophylla-4(14),8(15)dien-5-α-ol|(3R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-3-ol CID_101638579 C=C1CC[C@@H](O)C(=C)C2C(CC1)C(C2)(C)C C=CCC[C@@H]O)C=C)CCCC9))CC4)C)C InChI=1S/C15H24O/c1-10-5-7-13-12(9-15(13,3)4)11(2)14(16)8-6-10/h12-14,16H,1-2,5-9H2,3-4H3/t12?,13?,14-/m1/s1 SYKFIZVLWNPGLS-JXQTWKCFSA-N CC1CCCC(C)C2CCC2CC1 CC1CCCC(C)C2CCC2CC1 C=C1CCCC(=C)C2CCC2CC1 C=C(C)C;CO IMPPAT3_PHYID001054 CID_10987802 Albicanal albicanal CID_10987802 ZINC000015148100 SCHEMBL6783507 O=C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C O=C[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C15H24O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h10,12-13H,1,5-9H2,2-4H3/t12-,13-,15+/m0/s1 CYNSNODFYUHSCP-KCQAQPDRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC=O;C=C(C)C IMPPAT3_PHYID001055 CID_10974362 26-Deoxyactein 27-deoxyactein CID_10974362 CHEBI:70242 ZINC000096086358 2D5AUV13AX SCHEMBL564106 MolPort-046-683-690 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)OC[C@@]1([C@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@@]O[C@H]6C9)))OC[C@@][C@H]5O3))C)))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 GCMGJWLOGKSUGX-RBKCHLQLSA-N C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C[C@@]1(OC)OC[C@@]2(C)O[C@@H]12;CC(=O)OC;CO[C@@H](OC)C;CO IMPPAT3_PHYID001056 CID_10032468 Actein actein CID_10032468 CHEMBL3391990 CHEBI:70241 ZINC000095627840 I14QO4LW9V SCHEMBL12311788 MolPort-001-740-463 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@@]O[C@H]6C9)))O[C@@H][C@@][C@H]5O3))C))O))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1 NEWMWGLPJQHSSQ-PSDKAYTQSA-N C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C[C@@]1(OC)O[C@H](O)[C@@]2(C)O[C@@H]12;CC(=O)OC;CO[C@@H](OC)C;CO IMPPAT3_PHYID001057 CID_44418833 [(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate 23-epi-26-deoxyactein CID_44418833 CHEMBL387163 ZINC000049781953 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@]3(O[C@H]1C2)OC[C@]1([C@@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@]O[C@H]6C9)))OC[C@][C@@H]5O3))C)))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30+,32+,33+,34-,35-,36+,37-/m1/s1 GCMGJWLOGKSUGX-KKGXZNBCSA-N C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C[C@]1(OC)OC[C@]2(C)O[C@H]12;CC(=O)OC;CO[C@@H](OC)C;CO IMPPAT3_PHYID001058 CID_102439504 25-O-acetylcimigenol 25-o-acetylcimigenol|25-o-acetylcimigenol CID_102439504 CC(=O)OC([C@H]1O[C@]23O[C@@H]1C[C@H]([C@@H]3[C@@]1([C@]([C@H]2O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O)C)C)(C)C CC=O)OC[C@H]O[C@@]O[C@@H]5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O))))))))))C)))C))))))))C)C InChI=1S/C32H50O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h17,19-25,34-35H,9-16H2,1-8H3/t17-,19-,20+,21+,22+,23-,24+,25-,28-,29-,30-,31+,32+/m1/s1 CDYZCRTUEJYWRD-YUWWPCCRSA-N C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 CO;COC(C)=O;C[C@@]1(C)OCCO1 IMPPAT3_PHYID001059 CID_16019986 cimicifoetiside B 25-o-acetylcimigenol 3-o-2-o-acetyl-alpha-l-arabinopyranoside CID_16019986 CHEBI:37780 ZINC000087515238 CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(OC(=O)C)(C)C)C CC=O)O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)[C@@H]O)[C@@][C@@H]5[C@H]C)C[C@@H]O6)[C@H]O7)COC=O)C)))C)C))))))))))C InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1 DEEGQLBLXWGMCY-HNGFUVDTSA-N C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 CO;CC(=O)OC;C[C@@]1(C)OCCO1;CO[C@@H](OC)C;COC(C)=O IMPPAT3_PHYID001060 CID_46881251 [(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate 3-o-acetyl-23-epi-26-deoxyactein|3-o-acetylactein CID_46881251 CHEMBL1077046 ZINC000095549005 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@@H]1[C@H](C2)O[C@@]2(C[C@H]1C)CC[C@]1([C@@H]2O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@@H][C@H]C5)O[C@@]C[C@H]6C)))CC[C@][C@@H]5O3))C)))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))OC=O)C))))O InChI=1S/C40H60O10/c1-20-15-40(14-13-36(7)33(40)50-36)49-24-16-35(6)26-10-9-25-34(4,5)27(48-32-30(44)31(47-22(3)42)23(43)18-45-32)11-12-38(25)19-39(26,38)17-28(46-21(2)41)37(35,8)29(20)24/h20,23-33,43-44H,9-19H2,1-8H3/t20-,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,35+,36+,37-,38-,39+,40-/m1/s1 ZFGRVWJBDIFZRK-QNDJKQGNSA-N C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)OC6CC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)OC6CC3C5CCC4C2)OC1 C[C@@]1(C)O[C@@H]1C;CC(=O)OC;CO[C@@H](OC)C;CO;COC IMPPAT3_PHYID001061 CID_689075 Methyl caffeate caffeic acid methyl ester|methyl caffeate|Methyl caffeate|methyl esters of caffeic acid CID_689075 CHEMBL17001 CHEBI:6856 ZINC000000058222 N79173B9HF SCHEMBL198252 MolPort-002-747-457 COC(=O)/C=C/c1ccc(c(c1)O)O COC=O)/C=C/cccccc6)O))O InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ OCNYGKNIVPVPPX-HWKANZROSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID001062 CID_398801 Cimiaceroside B cimiaceroside b CID_398801 OC1COC(C(C1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CCC1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C OCCOCCC6O))O))O[C@H]CC[C@@][C@H]C6C)C))CCC[C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5[C@H]C)[C@@H][C@@]O6)O)[C@@H]CO5)C)C))O)))))))))C InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1 RQTXEZTYXQREQG-CFLGINFBSA-N C1CCC(CC2CCC34CC35CCC3C6CC7CCCC7CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CC7OCCC7OC6CC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C6CC7OCCC7OC6CC3C5CCC4C2)OC1 CO;CO[C@@](O)(C)C;COC(OC)C;COC IMPPAT3_PHYID001063 CID_441913 [(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate cimicifugoside CID_441913 CHEBI:3700 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)OC(C1(C3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC=C%11[C@][C@@]%15C)[C@H][C@H]C)CCO[C@H]6C9)))OCCC5O3))C))O))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1 XUJMHSCMPCZWOV-UJAIUVFWSA-N C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1 C1=C2C3CC4OC5(CCC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1)OCC1OC15 CC(=O)OC;CC=C(C)C;CC1(OC)OC(O)C2(C)OC12;CO[C@@H](OC)C;CO IMPPAT3_PHYID001064 CID_5315869 (2S,3R,4S,5R,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol cimidahurine CID_5315869 ZINC000033830172 OCCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O OCCcccccc6)O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11+,12+,13-,14-/m1/s1 QOGCASCQGJEYDO-MBJXGIAVSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO IMPPAT3_PHYID001065 CID_20054872 (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol cimigenol CID_20054872 CHEMBL1651287 ZINC000254010154 C[C@@H]1C[C@@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C C[C@@H]C[C@@H]O[C@@][C@H]6[C@@]C)CC[C@][C@H][C@@]6[C@H]9O))C))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O))))))))))))))O[C@@H]5CO)C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 CNBHUROFMYCHGI-ZOJSNPSCSA-N C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 CO;C[C@@]1(C)OCCO1 IMPPAT3_PHYID001066 CID_16019999 cimicifoetiside A cimigenol 3-o-2-o-acetyl-alpha-l-arabinopyranoside CID_16019999 CHEBI:37779 ZINC000087515233 CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C CC=O)O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)[C@@H]O)[C@@][C@@H]5[C@H]C)C[C@@H]O6)[C@H]O7)CO)C)C))))))))))C InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1 IGLQSEIGKREACI-VYWUFNEXSA-N C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 CO;CC(=O)OC;C[C@@]1(C)OCCO1;CO[C@@H](OC)C IMPPAT3_PHYID001067 CID_16088242 Cimigenoside cimigenol-3-o-beta-d-xylopyranoside|cimigenol-xyloside|cimigenoside CID_16088242 CHEMBL218613 CHEBI:70246 ZINC000049942441 1CW26VCP4H MolPort-039-052-391 O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)[C@@H]O)[C@@][C@@H]5[C@H]C)C[C@@H]O6)[C@H]O7)CO)C)C))))))))))C InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1 BTPYUWOBZFGKAI-XYGBCAHESA-N C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 CO;C[C@@]1(C)OCCO1;CO[C@@H](OC)C IMPPAT3_PHYID001068 CID_637017 [(1R,3R,4R,5R,6R,10S,12S,13S,16S,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate cimilactone a CID_637017 CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC(=O)O[C@H]1C2)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)CC=O)O[C@H]6C9))))))))C))))))C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O InChI=1S/C33H50O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h16,18-23,25-28,35,37-38H,7-15H2,1-6H3/t16-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1 RKTWPXXLEHCPIO-ZCADTKORSA-N CC1CCC2C(C1)CC1C2CCC23CC24CCC(CC2CCCCC2)CC4CCC13 OC1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 O=C1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 CO[C@@H](OC)C;CC(=O)OC;CO IMPPAT3_PHYID001069 CID_6324929 (2S,3R,4S,5R)-2-[[(9S,12R,14S,17R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol cimiside e|25-anhydrocimicigenol-3-o-β-d-xylopyranoside(cimiside e) CID_6324929 O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23C(C1(C)C)CCC1[C@@]3(C2)CC[C@]2(C1(C)C(O)C13C2C(C)CC(O3)C(O1)C(=C)C)C O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@]C6C)CO)CC5CC)CCO6)CO7)C=C)C))))))))))C InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18?,19-,20?,21?,22?,23+,24+,25-,26?,27?,28+,29?,31-,32?,33-,34+,35?/m1/s1 CVBALRXHSITZGC-QHNYGKKLSA-N C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 CO;CC1(C)OCCO1;CO[C@@H](OC)C;C=C(C)C IMPPAT3_PHYID001070 CID_5281416 Esculetin 6,7-dihydroxy-coumarin|6,7-dihydroxycoumarin|67-dihydroxycoumarin|aesculetin|esculetin|6,7-dihydroxy-coumarin|6,7-dihydroxycoumarin|6,7-dihydroxycoumarin (aesculetin)|6,7-dihydroxycoumarin (aesculetin)|esculetin|Esculetin|aesculetin|aesculetin CID_5281416 CHEMBL244743 CHEBI:490095 ZINC000000057908 SM2XD6V944 SCHEMBL24641 MolPort-000-709-311 O=c1ccc2c(o1)cc(c(c2)O)O O=ccccco6)cccc6)O))O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;cO;coc IMPPAT3_PHYID001071 CID_6441059 Fukinolic acid fukinolic acid CID_6441059 CHEMBL487192 ZINC000031155506 OLL8DU5J30 SCHEMBL18371556 O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))O))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1 ACYXDIZTQDLTCB-UVIKLTKHSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 c/C=C/C(=O)OC;CC(=O)O;cO;CO IMPPAT3_PHYID001072 CID_736186 Isoferulic acid 2-hydroxy-4-methoxy-trans-cinnamic-acid|isoferulate|isoferulic acid|Isoferulic acid CID_736186 CHEMBL233295 CHEBI:27794 ZINC000000156055 XSQ2K2G7MC SCHEMBL249041 MolPort-000-490-526 COc1ccc(cc1O)/C=C/C(=O)O COcccccc6O)))/C=C/C=O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ QURCVMIEKCOAJU-HWKANZROSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;c/C=C/C(=O)O IMPPAT3_PHYID001073 CID_637775 Sinapic acid 4-hydroxy-3,5-dimethoxycinnamic-acid|35-dimethoxy-4-hydroxycinnamic acid|4-hydroxy-35-dimethoxycinnamic acid|sinapic|sinapic acid|Sinapic acid|sinapic acids|sinapinic acid CID_637775 CHEMBL109341 CHEBI:15714 ZINC000000153654 P0I60993EC SCHEMBL37312 MolPort-000-154-620 COc1cc(/C=C/C(=O)O)cc(c1O)OC COccc/C=C/C=O)O))))ccc6O))OC InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O;cO IMPPAT3_PHYID001074 CID_46240156 Angelicain angelicain|norcimifugin CID_46240156 CHEMBL1077052 ZINC000013359966 MolPort-035-706-142 OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C OCccc=O)cco6)cccc6O))C[C@H]O5)CO)C)C InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1 FHCHSXPHLRBEBR-LBPRGKRZSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3c(cc12)CCO3 CO;c=O;coc;cO;cOC IMPPAT3_PHYID001075 CID_445858 Ferulic acid 4-hydroxy-3-methoxy-cinnamic-acid|4-hydroxy-3-methoxycinnamic acid|ferulate|ferulic acid|ferulic acid, trans-|ferulic-acid|trans-ferulate|trans-ferulic acid|4-hydroxy-3-methoxy cinamic|Ferulic acid|Ferulic acid, trans-|Ferulic acid,trans- CID_445858 CHEMBL32749 CHEBI:17620 ZINC000000058258 AVM951ZWST SCHEMBL15673 MolPort-000-490-395 COc1cc(/C=C/C(=O)O)ccc1O COccc/C=C/C=O)O))))ccc6O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O;cO IMPPAT3_PHYID001076 CID_5280378 Formononetin biochanin b|formononetin|Formononetin|7-hydroxy-4'-methoxyisoflavone CID_5280378 CHEMBL242341 CHEBI:18088 ZINC000018847036 295DQC67BJ SCHEMBL62915 MolPort-000-450-946 COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O COcccccc6))ccoccc6=O))cccc6)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID001077 CAS_163046-73-9 Cimifugoside cimifugoside CC(=O)O[C@@H]1[C@H](O)[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@@H]([C@@H](CC(=O)[C@@H]1OC1(C)C)C)C(=O)C2)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)O[C@@H][C@H]O)[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC=C%11[C@][C@@]%15C)[C@@H][C@@H]CC=O)[C@@H]OC3C)C))))))C))C=O)C5))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H54O11/c1-17(13-19(39)29-33(5,6)48-29)25-20(40)14-34(7)23-10-9-22-32(3,4)24(47-31-27(43)26(42)21(41)15-45-31)11-12-36(22)16-37(23,36)28(44)30(35(25,34)8)46-18(2)38/h10,17,21-22,24-31,41-44H,9,11-16H2,1-8H3/t17-,21-,22+,24+,25+,26+,27-,28+,29+,30-,31+,34+,35+,36-,37+/m1/s1 QBLIDWUUYJDEPL-MZNPMZDBSA-N CC(CCC1C(C)CC2C1CCC13CC14CCC(CC1CCCCC1)CC4CCC23)C1CC1 OC(CCC1C(O)CC2C1CCC13CC14CCC(OC1CCCCO1)CC4CCC23)C1CO1 O=C(CCC1C(=O)CC2C3=CCC4CC(OC5CCCCO5)CCC45CC35CCC12)C1CO1 CC(=O)OC;CO;CC=C(C)C;CC(=O)[C@@H]1OC1(C)C;CC(=O)C;CO[C@@H](OC)C IMPPAT3_PHYID001078 CID_45048779 Cimicifugin cimicifugin CID_45048779 CC1CC2(CO[C@]3(C1C1(C)CCC45C(C1(C3O)C)CCC1C5(C4)CCC(C1(C)C)O)O2)C(C)C CCCCCO[C@]C7CC)CCCCC6C9O))C))CCCC6C7)CCCC6C)C))O))))))))))))))O5))))CC)C InChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30-/m1/s1 SUGCQRXFUUJLDY-OPJGURERSA-N C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1 C[C@]1(C)OCCO1;CO IMPPAT3_PHYID001079 CID_399180 23-O-acetylshengmanol xyloside 23-o-acetylshengmanol xyloside CID_399180 CC(=O)O[C@@H]([C@@H]1OC1(C)C)C[C@H]([C@H]1C(=O)[C@@H]([C@@]2([C@]1(C)CC[C@@]13C2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC1OCC(C(C1O)O)O)C)O)C CC=O)O[C@@H][C@@H]OC3C)C))))C[C@H][C@H]C=O)[C@@H][C@@][C@]5C)CC[C@]C6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OCOCCCC6O))O))O))))))))))))))))))C))O))))C InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20?,21-,22+,23?,24+,25+,26?,28?,29+,30+,31?,34-,35-,36-,37+/m1/s1 IHEJMZHKJYHVFF-QBTGIYHESA-N CC1CC2C(CCC34CC35CCC(CC3CCCCC3)CC5CCC24)C1CCCC1CC1 OC1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1 O=C1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1 CC(=O)OC;COC(OC)C;CC1(C)O[C@H]1C;CO;CC(=O)C IMPPAT3_PHYID001080 CID_399182 25-O-acetylcimigenol xyloside 25-o-acetylcimigenol xyloside CID_399182 CC(=O)OC(C1O[C@@]23OC1C[C@H]([C@@H]2[C@@]1([C@]([C@H]3O)(C)C2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)OC1OCC(C(C1O)O)O)C)C)(C)C CC=O)OCCO[C@@]OC5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)CCC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))OCOCCCC6O))O))O)))))))))))))))C)))C))))))))C)C InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20?,21?,22+,23?,24+,25?,26?,27-,28?,29?,30-,33-,34-,35-,36+,37+/m1/s1 NNFJPOSVDKIWPO-WBPSWEDNSA-N C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 COC(OC)C;COC(C)=O;C[C@@]1(C)OCCO1;CO IMPPAT3_PHYID001081 CID_33510 2,3-Dihydroxypropyl acetate acetin CID_33510 1NA86SF2H2 SCHEMBL33457 MolPort-006-110-613 CC(=O)OCC(CO)O CC=O)OCCCO))O InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3 KMZHZAAOEWVPSE-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID001082 CID_11537736 Actaealactone actaealactone CID_11537736 CHEMBL479497 0N59H42ANL Oc1ccc(cc1O)/C=C\1/C(=O)OCC1(O)C(=O)c1ccc(c(c1)O)O Occcccc6O)))/C=C/C=O)OCC/5O)C=O)cccccc6)O))O InChI=1S/C18H14O8/c19-12-3-1-9(6-14(12)21)5-11-17(24)26-8-18(11,25)16(23)10-2-4-13(20)15(22)7-10/h1-7,19-22,25H,8H2/b11-5- DTECHVPDGIFJTE-WZUFQYTHSA-N CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1 OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1 O=C1OCC(C(=O)c2ccccc2)C1=Cc1ccccc1 cO;c/C=C1\CCOC1=O;CO;cC(C)=O IMPPAT3_PHYID001083 CID_398800 2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol cimiaceroside a CID_398800 CHEMBL286485 OC1C(O)COC(C1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C OCCO)COCC6O))O[C@H]CC[C@@][C@H]C6C)C))CC=C[C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5[C@H]C)[C@@H][C@@]O6)O)[C@@H]CO5)C)C))O)))))))))C InChI=1S/C35H54O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18?,19-,20-,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1 SUWXCVINJBVOAI-GAIXJHAKSA-N C1CCC(CC2CCC34CC35CCC3C6CC7CCCC7CC6CC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C6CC7OCCC7OC6CC3C5CCC4C2)OC1 C1=C2C3CC4OC5CCOC5CC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1 CO;CO[C@@](O)(C)C;COC(OC)C;COC;CC=C(C)C IMPPAT3_PHYID001084 CID_6449879 Cimicifugic acid A cimicifugic acid a CID_6449879 CHEMBL517537 ZINC000015219306 0S0MJU107Z COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1O COccc/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))O))C=O)O)))))))ccc6O InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 LIJMMUDJSMCVDJ-ZHBFVYIWSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 cOC;c/C=C/C(=O)OC;CC(=O)O;cO;CO IMPPAT3_PHYID001085 CID_6449880 Cimicifugic acid B cimicifugic acid b CID_6449880 CHEMBL500586 ZINC000015219274 RMQ0SKL6CI MolPort-019-937-196 COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O COcccccc6O)))/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))O))C=O)O InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 YVHLLZXSGPDXOA-ZHBFVYIWSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 cOC;cO;c/C=C/C(=O)OC;CC(=O)O;CO IMPPAT3_PHYID001086 CID_11742743 Cimicifugic acid D cimicifugic acid d CID_11742743 CHEMBL1095596 ZINC000036401961 D2PCW55V6N O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1 MTGTYFYLZVUKQG-ZUVWSUMTSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 c/C=C/C(=O)OC;CC(=O)O;cO;CO IMPPAT3_PHYID001087 CID_10002902 Cimicifugic acid E cimicifugic acid e CID_10002902 CHEMBL1095920 ZINC000031166504 R8K7J9Q7VA MolPort-005-945-355 COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)ccc1O COccc/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O)))))))ccc6O InChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 CAIGUMKGQLGFBR-PZTMCFHLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 cOC;c/C=C/C(=O)OC;CC(=O)O;cO;CO IMPPAT3_PHYID001088 CID_6450179 Cimicifugic acid F cimicifugic acid f CID_6450179 CHEMBL1097936 ZINC000033985277 5586G4WLE3 COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O COcccccc6O)))/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 WBGMKAAMRFEBHK-PZTMCFHLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 cOC;cO;c/C=C/C(=O)OC;CC(=O)O;CO IMPPAT3_PHYID001089 CID_11655574 Cimicifugic acid G cimicifugic acid g CID_11655574 CHEMBL479308 ZINC000015219333 COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1OC COccc/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))O))C=O)O)))))))ccc6OC InChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1 YMPYAGUNPNITIL-AHKCGJDQSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 cOC;c/C=C/C(=O)OC;CC(=O)O;cO;CO IMPPAT3_PHYID001090 CID_441960 Cimifugin cimifugin CID_441960 CHEBI:3701 ZINC000004097841 MolPort-005-945-307 COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C COccC[C@H]Oc5ccc9c=O)cco6)CO))))))))))CO)C)C InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 ATDBDSBKYKMRGZ-ZDUSSCGKSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3c(cc12)CCO3 cOC;c=O;coc;CO IMPPAT3_PHYID001091 CID_5315876 Cimiracemate B cimiracemate b CID_5315876 ZINC000013396840 2SU4LF1JGS COc1cc(/C=C/C(=O)OCC(=O)Cc2ccc(c(c2)O)O)ccc1O COccc/C=C/C=O)OCC=O)Ccccccc6)O))O))))))))))))ccc6O InChI=1S/C19H18O7/c1-25-18-10-12(2-6-16(18)22)4-7-19(24)26-11-14(20)8-13-3-5-15(21)17(23)9-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+ AOAGZRJZUKYLHH-QPJJXVBHSA-N CC(CCC(C)CC1CCCCC1)CCC1CCCCC1 OC(COC(O)CCC1CCCCC1)CC1CCCCC1 O=C(COC(=O)C=Cc1ccccc1)Cc1ccccc1 cOC;c/C=C/C(=O)OC;CC(C)=O;cO IMPPAT3_PHYID001092 CID_161871 Fukiic acid fukiic acid|Fukiic acid CID_161871 CHEBI:166659 97F6DHV594 OC(=O)[C@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)O OC=O)[C@H][C@@]C=O)O))Ccccccc6)O))O))))))O))O InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1 PHFSBARLASYIFM-LDYMZIIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO;CO IMPPAT3_PHYID001093 CID_6438779 3-(3,4-Dihydroxyphenyl)-2-oxopropyl caffeate petasiphenol CID_6438779 O=C(/C=C/c1ccc(c(c1)O)O)OCC(=O)Cc1ccc(c(c1)O)O O=C/C=C/cccccc6)O))O)))))))OCC=O)Ccccccc6)O))O InChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+ VMNHBRAHVFOYGK-ZZXKWVIFSA-N CC(CCC(C)CC1CCCCC1)CCC1CCCCC1 OC(COC(O)CCC1CCCCC1)CC1CCCCC1 O=C(COC(=O)C=Cc1ccccc1)Cc1ccccc1 c/C=C/C(=O)OC;cO;CC(C)=O IMPPAT3_PHYID001094 CID_8768 3,4-Dihydroxybenzaldehyde 3,4-dihydroxy-benzoic-aldehyde|3,4-dihydroxybenzaldehyde|protocatechualdehyde|protocatechuic aldehyde|benzaldehyde, 3-4-dihydroxy CID_8768 CHEMBL222021 CHEBI:50205 ZINC000000013245 4PVP2HCH4T SCHEMBL36350 MolPort-000-672-422 O=Cc1ccc(c(c1)O)O O=Ccccccc6)O))O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID001095 CID_66948 Protoanemonin protoanemonin|Protoanemonin CID_66948 CHEBI:28906 ZINC000000538242 66FQZ1A5SO SCHEMBL164546 C=C1C=CC(=O)O1 C=CC=CC=O)O5 InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2 RNYZJZKPGHQTJR-UHFFFAOYSA-N CC1CCC(C)C1 CC1CCC(O)O1 C=C1C=CC(=O)O1 C=C1C=CC(=O)O1 IMPPAT3_PHYID001096 CID_9852570 beta-Sitosteryl palmitate β-sitosterolpalmitate|beta sitosterol palmitate|beta sitosteryl palmitate|beta-sitosterol palmitate|beta-sitosterol-palmitate|beta-sitosteryl palmitate|β-sitosterol palmitate|sitosteryl palmitate CID_9852570 ZINC000095918683 LEB596GYDL SCHEMBL4739259 MolPort-035-706-294 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))C6))C InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 IWTJDVBNIUPPPB-FPNUYMRSSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID001097 CID_92166 2-Methyl-2-vinyloxirane 2-methyl-2-vinyloxirane CID_92166 O364AQJ1K5 SCHEMBL346825 MolPort-001-790-247 CC1(CO1)C=C CCCO3))C=C InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3 FVCDMHWSPLRYAB-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC1(C)CO1 IMPPAT3_PHYID001098 CID_78612 1,8-Nonadiene 1-8, nonadiene CID_78612 ZINC000002568009 SCHEMBL23196 C=CCCCCCC=C C=CCCCCCC=C InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2 VJHGSLHHMIELQD-UHFFFAOYSA-N C=CC IMPPAT3_PHYID001099 CID_5367327 9,12,15-Octadecatrien-1-ol 9,12,15-octadecatrien-1-ol CID_5367327 ZINC000033842146 SCHEMBL1249451 OCCCCCCCC/C=C/C/C=C/C/C=C/CC OCCCCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3+,7-6+,10-9+ IKYKEVDKGZYRMQ-IUQGRGSQSA-N CO;C/C=C/C IMPPAT3_PHYID001100 CID_6857447 beta-Tocopherol beta tocopherol|beta-tocopherol|tocopherol, beta-|β-tocopherol|Tocopherol, beta-|tocopherol, beta CID_6857447 CHEBI:47771 ZINC000003875985 9U6A490501 SCHEMBL39202 MolPort-006-109-296 C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]C)CCccO6)cC)ccc6C))O InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 WGVKWNUPNGFDFJ-DQCZWYHMSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID001101 CID_6857438 Stigmastane stigmastane|stigmastan CID_6857438 CHEBI:26773 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1 GKBHKNPLNHLYHT-LWQAOISPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 IMPPAT3_PHYID001102 CID_9266 Cyclooctane cyclooctane CID_9266 CHEMBL452651 ZINC000044308163 KKZ3KBS654 SCHEMBL31262 C1CCCCCCC1 CCCCCCCC8 InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2 WJTCGQSWYFHTAC-UHFFFAOYSA-N C1CCCCCCC1 C1CCCCCCC1 C1CCCCCCC1 IMPPAT3_PHYID001103 CID_246983 Lanosterol lanosterol|Lanosterol CID_246983 CHEMBL225111 CHEBI:16521 ZINC000003870056 1J05Z83K3M SCHEMBL145834 MolPort-000-146-138 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 CAHGCLMLTWQZNJ-BQNIITSRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID001104 CID_160502 Actinodaphnine (+)-actinodaphnine|actinodaphine|actinodaphnine|actinodaphnine|Actinodaphnine CID_160502 CHEMBL518088 CHEBI:2444 ZINC000000898358 227M8EVC3T SCHEMBL2450424 COc1cc2-c3c4OCOc4cc4c3[C@H](Cc2cc1O)NCC4 COccc-ccOCOc5ccc9[C@H]Cc%13cc%17O)))))NCC6 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 VYJUHRAQPIBWNV-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;cO;CNC IMPPAT3_PHYID001105 CID_31415 Laurotetanine laurotetanine CID_31415 CHEMBL464098 CHEBI:175176 ZINC000001697934 SDW3N623LN SCHEMBL905065 COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3NCC2)O COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14)))))))O InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1 GVVXPMORGFYVOO-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC;cO IMPPAT3_PHYID001106 CID_16573 N-Methyllaurotetanine lauroscholtzine|n-methyllaurotetanine|Lauroscholtzine|laurotetanine, n-methyl|lauroscholtzine (n-me-laurotetanine)|n-methyl laurotetanine CID_16573 CHEMBL464099 ZINC000000338123 11558LRZ50 MolPort-003-804-060 COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14))C))))))O InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 ZFLRVRLYWHNAEC-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C;cO IMPPAT3_PHYID001107 CID_5994 Progesterone luteol|progesterone CID_5994 CHEMBL103 CHEBI:17026 ZINC000004428529 4G7DS2Q64Y SCHEMBL7671 MolPort-001-794-643 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C)))))))))C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CC(C)=O IMPPAT3_PHYID001108 CID_5282767 Gadoleic acid gadoleic acid CID_5282767 CHEBI:32419 ZINC000064622623 474JWU0SQ6 SCHEMBL245176 CCCCCCCCCC/C=C\CCCCCCCC(=O)O CCCCCCCCCC/C=C\CCCCCCCC=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11- LQJBNNIYVWPHFW-QXMHVHEDSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID001109 CID_7362 Furfural 2-furaldehyde|2-furancarboxaldehyde|2-furfural|furfural|furfuraldehyde|furfural|Furfural|furan-2-carbaldehyde|furfu ral|furfural*|furfural⁄ CID_7362 CHEMBL189362 CHEBI:34768 ZINC000003861345 DJ1HGI319P SCHEMBL20439 MolPort-000-871-210 O=Cc1ccco1 O=Ccccco5 InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H HYBBIBNJHNGZAN-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC=O;coc IMPPAT3_PHYID001110 CID_931 Naphthalene naphthalene|Naphthalene|Naphthalene CID_931 CHEMBL16293 CHEBI:16482 ZINC000000967522 2166IN72UN SCHEMBL8953 MolPort-001-738-535 c1ccc2c(c1)cccc2 cccccc6)cccc6 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID001111 CID_8182 Dodecane dodecane|n-dodecane|dodecane, n|Dodecane CID_8182 CHEMBL30959 CHEBI:28817 ZINC000001531085 11A386X1QH SCHEMBL27754 MolPort-001-783-725 CCCCCCCCCCCC CCCCCCCCCCCC InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 SNRUBQQJIBEYMU-UHFFFAOYSA-N IMPPAT3_PHYID001112 CID_88474 6-Methylindan-4-ol 6-methyl-4-indanol CID_88474 ZINC000005765241 SCHEMBL3600359 Cc1cc(O)c2c(c1)CCC2 CcccO)ccc6)CCC5 InChI=1S/C10H12O/c1-7-5-8-3-2-4-9(8)10(11)6-7/h5-6,11H,2-4H2,1H3 ZYSDYEFSMQZMQA-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 c1ccc2c(c1)CCC2 cO IMPPAT3_PHYID001113 CID_8030 Thiophene thiophene CID_8030 CHEMBL278958 CHEBI:30856 ZINC000001597767 SMB37IQ40B SCHEMBL243 MolPort-000-165-813 c1cccs1 ccccs5 InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H YTPLMLYBLZKORZ-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID001114 CID_23494 Tetratetracontane n-tetratetracontane|tetratetracontane|Tetratetracontane CID_23494 CHEBI:84289 ZINC000006921186 FPX2NM4VIT SCHEMBL198371 MolPort-003-930-808 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3 KMXFZRSJMDYPPG-UHFFFAOYSA-N IMPPAT3_PHYID001115 CID_5282707 trans-2-Hexenoic acid (e)-hex-2-enoic acid|(e)-hex-2-enoic acid|2- hexenoic acid|2-hexenoic acid CID_5282707 CHEMBL2252747 CHEBI:87721 ZINC000001850698 VQ24908VRU SCHEMBL23614 MolPort-000-156-285 CCC/C=C/C(=O)O CCC/C=C/C=O)O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ NIONDZDPPYHYKY-SNAWJCMRSA-N C/C=C/C(=O)O IMPPAT3_PHYID001116 CID_8082 Piperidine piperidine|hexahydropyridine CID_8082 CHEMBL15487 CHEBI:18049 ZINC000001529277 67I85E138Y SCHEMBL427 MolPort-000-871-527 C1CCCNC1 CCCCNC6 InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 NQRYJNQNLNOLGT-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC IMPPAT3_PHYID001117 CID_91691599 2-Hexyldodecyl isobutyrate 2-hexyldodecyl isobutyrate CID_91691599 CCCCCCCCCCC(COC(=O)C(C)C)CCCCCC CCCCCCCCCCCCOC=O)CC)C)))))CCCCCC InChI=1S/C22H44O2/c1-5-7-9-11-12-13-14-16-18-21(17-15-10-8-6-2)19-24-22(23)20(3)4/h20-21H,5-19H2,1-4H3 FYQJPAMRHFILFU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001118 CID_533716 Ethyl trifluoromethyl trisulfide ethyl trifluoromethyl trisulfide CID_533716 CCSSSC(F)(F)F CCSSSCF)F)F InChI=1S/C3H5F3S3/c1-2-7-9-8-3(4,5)6/h2H2,1H3 BQLGHLGMLFLBTM-UHFFFAOYSA-N CSSSC;CF IMPPAT3_PHYID001119 CID_66281 Octadecane-1-sulphonyl chloride 1-octadecanesulphonyl chloride CID_66281 ZINC000100025870 SCHEMBL743460 CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl CCCCCCCCCCCCCCCCCCS=O)=O)Cl InChI=1S/C18H37ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3 VDRWNKIQBYUKGD-UHFFFAOYSA-N CS(=O)(=O)Cl IMPPAT3_PHYID001120 CID_9253 Cyclopentane cyclopentane CID_9253 CHEMBL1370850 CHEBI:23492 ZINC000001690078 T86PB90RNU SCHEMBL2495 MolPort-001-789-854 C1CCCC1 CCCCC5 InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 RGSFGYAAUTVSQA-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID001121 CID_28378102 2-((Isobutoxycarbonyl)amino)benzoic acid 2-(isobutoxycarbonyl) benzoic acid CID_28378102 SCHEMBL20302610 CC(COC(=O)Nc1ccccc1C(=O)O)C CCCOC=O)Ncccccc6C=O)O))))))))))))C InChI=1S/C12H15NO4/c1-8(2)7-17-12(16)13-10-6-4-3-5-9(10)11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15) QKDQZHYWOFDFOC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC(=O)OC;cC(=O)O IMPPAT3_PHYID001122 CID_9256 Thiazole thiazole CID_9256 CHEMBL15605 CHEBI:43732 ZINC000001484626 320RCW8PEF SCHEMBL6291 MolPort-000-158-628 c1nccs1 cnccs5 InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H FZWLAAWBMGSTSO-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cnc;csc IMPPAT3_PHYID001123 CID_7505 Benzonitrile benzonitrile|Benzonitrile CID_7505 CHEMBL15819 CHEBI:27991 ZINC000000899417 9V9APP5H5S SCHEMBL6640 MolPort-000-872-079 N#Cc1ccccc1 N#Ccccccc6 InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H JFDZBHWFFUWGJE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC#N IMPPAT3_PHYID001124 CID_263213 1-Docosanethiol 1-docosanethiol CID_263213 ZINC000100024357 SCHEMBL272911 MolPort-028-747-939 CCCCCCCCCCCCCCCCCCCCCCS CCCCCCCCCCCCCCCCCCCCCCS InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 NNZMLOHQRXHPOZ-UHFFFAOYSA-N CS IMPPAT3_PHYID001125 CID_88030105 (2E)-Dodec-2-en-1-yl methyl ether 2-dodec-2-en-1-yl methyl ether CID_88030105 SCHEMBL6696768 CCCCCCCCC/C=C/COC CCCCCCCCC/C=C/COC InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h11-12H,3-10,13H2,1-2H3/b12-11+ VHDLPJILDRILOW-VAWYXSNFSA-N C/C=C/C;COC IMPPAT3_PHYID001126 CID_6915 2-Ethylbutyric acid 2-ethylbutyric acid CID_6915 CHEMBL184290 CHEBI:173424 ZINC000000388073 IDY8B990KE SCHEMBL6114 MolPort-001-783-063 CCC(C(=O)O)CC CCCC=O)O))CC InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) OXQGTIUCKGYOAA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001127 CID_5280460 Scopoletin 6-methoxy-7-hydroxycoumarin|6-methylxy-7-hydroxycoumarin|scopoletin|scopoletol|7-hydroxy-6-methoxy coumarin(scopoletin)|7-hydroxy-6-methoxy coumarin(scopoletin)|aesculin (β-methylaesculetin)|aesculin (β-methylaesculetin)|Scopoletin|β-methyl-aesculetin (scopoletin)|Scopoletol|Scopoletol|scopoletin(6-methoxy-7-hydroxycoumarin) CID_5280460 CHEMBL71851 CHEBI:17488 ZINC000000057733 KLF1HS0SXJ SCHEMBL147702 MolPort-000-707-493 COc1cc2ccc(=O)oc2cc1O COcccccc=O)oc6cc%10O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;cOC;cO;coc IMPPAT3_PHYID001128 CID_177801 Bauerenyl acetate bauerenyl acetate|bauerenol acetate CID_177801 ZINC000031494974 MolPort-035-706-316 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))C)))))))))C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1 DTHUXXMWYWKQKX-QXZXTIJDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID001129 CID_11850 Galactitol dulcitol|galactitol CID_11850 CHEMBL1773904 CHEBI:16813 ZINC000018006959 113ZQ1Y7DD SCHEMBL25162 MolPort-003-933-102 OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O OC[C@H][C@@H][C@@H][C@H]CO))O))O))O))O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- FBPFZTCFMRRESA-GUCUJZIJSA-N CO IMPPAT3_PHYID001130 CID_112720 2-aminoethyl Acetate 2-aminoethyl acetate|o-acetylethanolamine CID_112720 CHEBI:173361 ZINC000005161331 SCHEMBL833988 CC(=O)OCCN CC=O)OCCN InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3 HBVZRPAKZOLBPL-UHFFFAOYSA-N COC(C)=O;CN IMPPAT3_PHYID001131 CID_20399 Dihydrorobinetin dihydrorobinetin CID_20399 CHEMBL444171 SCHEMBL432880 Oc1ccc2c(c1)OC(C(C2=O)O)c1cc(O)c(c(c1)O)O Occcccc6)OCCC6=O))O))cccO)ccc6)O))O InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H VSJCDPYIMBSOKN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID001132 CID_5281692 Robinetin robinetin|Robinetin CID_5281692 CHEMBL170405 CHEBI:8876 ZINC000004098600 KJ6DBC4U7E SCHEMBL217743 MolPort-004-960-055 Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O Occcccc6)occc6=O))O))cccO)ccc6)O))O InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H SOEDEYVDCDYMMH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001133 CID_73309 Echinocystic acid albizziagenin|echinocystic acid|Echinocystic acid CID_73309 CHEMBL230128 CHEBI:4747 ZINC000004097828 L4DUW10YOF SCHEMBL42864 MolPort-006-111-539 O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)O O[C@@H]C[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@@]6CCCC6)C)C))))C=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 YKOPWPOFWMYZJZ-PRIAQAIDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID001134 CID_92900 Methyl oleanolate methyloleanolate|methyl oleanolate|Methyl oleanolate|oleanolic acid methyl ester CID_92900 CHEMBL487412 ZINC000003964580 SCHEMBL2871108 MolPort-006-113-596 COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 BTXWOKJOAGWCSN-JBYJGCOVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID001135 CID_161557 Dihydromyricetin (+)-dihydromyricetin|dihydromyricetin|ampelopsin|dihydro derivative(ampelopsin) CID_161557 CHEMBL3348861 CHEBI:28429 ZINC000100037633 KD8QND6427 SCHEMBL723736 MolPort-006-069-341 Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O OcccO[C@H]cccO)ccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 KJXSIXMJHKAJOD-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID001136 CID_44566654 Neritaloside 16-acetylstrospeside|16-ac-strospeside|neritaloside CID_44566654 CHEMBL510771 ZINC000049898889 MolPort-035-706-286 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1 UZQOZJNEDXAJEZ-VZJXLKLWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID001137 CID_5280862 Isokaempferide 3-o-methylkaempferol|isokaempferide|kaempferol-3-o-methylether CID_5280862 CHEMBL165064 CHEBI:1579 ZINC000005732268 SCHEMBL1628023 MolPort-001-740-349 COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O COccoccc6=O))cO)ccc6)O)))))))cccccc6))O InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 VJJZJBUCDWKPLC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID001138 CID_56841096 Hongheloside A hongheloside a CID_56841096 CO[C@H]1CC(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O)C CO[C@H]CCO[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O))C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+/m1/s1 JLPDBLFIVFSOCC-VPOXHDBESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;CC(OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001139 CID_12310598 Somalin somalin|Somalin CID_12310598 CHEMBL1993326 ZINC000073391259 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O))C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 YBZZSZQZDODUAA-QBHHOFBOSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 C[C@H](OC)OC;COC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001140 CID_91809626 Mono-O-acetylacoschimperoside P 2'-o-acetylobeside b CID_91809626 CHEMBL4172328 CO[C@H]1[C@@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3/t17-,21+,22-,23-,24+,25-,27-,28-,29+,30+,31-,32-,33+,34-/m0/s1 QORPSFATKFHVRW-BCPBEFASSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID001141 CID_6281 3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahyd digitalinum verum CID_6281 SCHEMBL5933906 O=C1OCC(=C1)[C@@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@@H]CC[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-ADSZZZNASA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID001142 CID_44566920 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one echujin CID_44566920 CHEMBL505275 ZINC000299808396 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24+,25-,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+/m1/s1 ITKDSJDYFJAVTJ-AVQXZIHCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID001143 CID_71301114 Hongheloside C hongheloside c CID_71301114 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CCC5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26?,27-,29+,30?,31-,32+,33-,34-,35+,36+,37-,38+/m1/s1 ITYAEKHTQKSNBZ-URSVUZJLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;COC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID001144 CID_23259011 Obebioside A obebioside a|Obebioside A CID_23259011 ZINC000255225504 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36+/m1/s1 LBCSKUSUYQVKDB-CWIMVSJKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001145 CID_21636337 Dzdcbmukbvglri-mubjhlhtsa- obebioside b|Obebioside B CID_21636337 ZINC000255208628 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1 DZDCBMUKBVGLRI-MUBJHLHTSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1;CC(=O)OC IMPPAT3_PHYID001146 CID_23259012 Obebioside C obebioside c|Obebioside C CID_23259012 ZINC000255202390 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36+/m1/s1 CKNOLMVLQUPVMU-IZVLHLECSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID001147 CID_23259009 Cpfnikyedjfrat-ypovqpidsa- obeside c|Obeside C CID_23259009 ZINC000255202949 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@H]1O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@H]6O))C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24-,25-,26+,27+,28+,29-,30+/m1/s1 CPFNIKYEDJFRAT-YPOVQPIDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001148 CID_23259014 Gzvmbxdquqrict-usognsfasa- obetrioside a|Obetrioside A CID_23259014 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+/m1/s1 GZVMBXDQUQRICT-USOGNSFASA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID001149 CID_21636338 Obetrioside B obetrioside b|Obetrioside B CID_21636338 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C44H68O20/c1-18-37(64-40-35(53)33(51)31(49)27(63-40)17-58-39-34(52)32(50)30(48)26(15-45)62-39)38(56-5)36(54)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(47)57-16-20)25(60-19(2)46)14-44(24,43)55/h12,18,21-27,29-41,45,48-55H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m1/s1 FZTDHVZBLFCCKK-JRINNRIJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1;CC(=O)OC IMPPAT3_PHYID001150 CID_21636336 Strospeside strospeside|Strospeside CID_21636336 CHEBI:70992 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1 CPFNIKYEDJFRAT-RVPZLBNISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001151 CID_53957771 Cardenolide cardenolide|proceragenin (cardenolide) CID_53957771 CHEBI:71620 SCHEMBL1649319 O=C1OCC(=C1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2 O=COCC=C5)[C@H]CC[C@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6 InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1 JIUWTCXNUNHEGP-GJHPUSIBSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CC1=CC(=O)OC1 IMPPAT3_PHYID001152 CID_61942 Piperitenone oxide* piperitenone oxide*|piperitenone oxide|pipertone oxide|pipertitenone oxide|piperitenone oxide|piperitenoneoxide|Piperitenone oxide CID_61942 SCHEMBL3504077 CC(=C1CCC2(C(C1=O)O2)C)C CC=CCCCCC6=O))O3))C)))))C InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3 AKASWINDKIEEBO-UHFFFAOYSA-N CC1CCC2CC2C1C CC1CCC2OC2C1O C=C1CCC2OC2C1=O CC(C)=C1CCC2(C)OC2C1=O IMPPAT3_PHYID001153 CID_92998 Piperitone oxide piperitone oxide'|piperitone oxide|Piperitone oxide CID_92998 CC(C1CCC2(C(C1=O)O2)C)C CCCCCCCC6=O))O3))C)))))C InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3 IAFONZHDZMCORS-UHFFFAOYSA-N CC1CCCC2CC12 OC1CCCC2OC12 O=C1CCCC2OC12 CC(=O)C1OC1(C)C IMPPAT3_PHYID001154 CID_28930 alpha-Fenchene (-)-alpha-fenchene|alpha-fenchene|alpha-fenchene|Fenchene,alpha-|α-fenchene|l-pinene/α-fenchene|alpha-fenchene|α- fenchene|α-fenchene (in mixture)|alpha-Fenchene CID_28930 CHEBI:89044 SCHEMBL79884 C=C1CC2C(C1CC2)(C)C C=CCCCC5CC5)))C)C InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 XCPQUQHBVVXMRQ-UHFFFAOYSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C IMPPAT3_PHYID001155 CID_40923 7-Octen-4-OL 7-octen-4-ol CID_40923 SCHEMBL2474318 MolPort-014-214-154 CCCC(CCC=C)O CCCCCCC=C))))O InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3 MJWKMORBWQZWOT-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID001156 CID_155626 P-Mentha-2,8-dien-1-ol p-mentha-2,8-dien-1-ol|p‐mentha‐2,8‐dienol|2.8-p-mentha-dien-1-ol|P-Mentha-2,8-dien-1-ol CID_155626 SCHEMBL310153 CC(=C)C1CCC(C=C1)(C)O CC=C)CCCCC=C6))C)O InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 MKPMHJQMNACGDI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=CC;CO IMPPAT3_PHYID001157 CID_7438 Carveol carveol|carveol|l-carveol|Carveol CID_7438 CHEMBL1385229 CHEBI:23046 SCHEMBL56868 MolPort-003-959-979 CC(=C)C1CC=C(C(C1)O)C CC=C)CCC=CCC6)O))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 BAVONGHXFVOKBV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID001158 CID_81117 2-Allyl-p-cresol 2-allyl-4-methyl phenol|2-allyl-4-methylphenol CID_81117 ZINC000001690120 V9ZKZ3DMF3 SCHEMBL3821503 MolPort-001-785-631 Cc1cc(CC=C)c(cc1)O CcccCC=C)))ccc6))O InChI=1S/C10H12O/c1-3-4-9-7-8(2)5-6-10(9)11/h3,5-7,11H,1,4H2,2H3 JVXJWGPWQBPZOI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C=CC IMPPAT3_PHYID001159 CID_5374041 Cinerolon cinerolon|cinerolone|cinerrolon|z-cinerolone|Cinerolon CID_5374041 SCHEMBL10631200 C/C=C\CC1=C(C)C(CC1=O)O C/C=C\CC=CC)CCC5=O)))O InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3- YLKLJBPHNWWPSF-ARJAWSKDSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 C/C=C\C;CC1=C(C)C(=O)CC1;CO IMPPAT3_PHYID001160 CID_10655819 Selina-4(15),7(11)-diene gamma-selinene|γ-selinene|gamma selinene|selina-4(14),7(11)-diene|selina-4(15),7(11)-diene|gamma-selinene|selinα-4(15),7(11)-diene|Selina-4(15),7(11)-diene CID_10655819 CHEBI:138051 ZINC000085644707 SCHEMBL192759 C=C1CCC[C@]2([C@H]1CC(=C(C)C)CC2)C C=CCCC[C@][C@H]6CC=CC)C))CC6)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1 RMZHSBMIZBMVMN-LSDHHAIUSA-N CC1CCC2CCCC(C)C2C1 CC1CCC2CCCC(C)C2C1 C=C1CCC2CCCC(=C)C2C1 C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID001161 CID_5369030 2,5,9-Trimethylcycloundeca-4,8-dienone 2,5,9-trimethyl-4,8-cycloundecadien-1-one CID_5369030 C/C/1=C\CC/C(=C/CC(C(=O)CC1)C)/C C/C=C\CC/C=C/CCC=O)CC\%11)))C))))/C InChI=1S/C14H22O/c1-11-5-4-6-12(2)8-10-14(15)13(3)9-7-11/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6+ ORGDBIUCLXNWCK-IAVOFVOCSA-N CC1CCCCCCCCCC1 OC1CCCCCCCCCC1 O=C1CCC=CCCC=CCC1 C/C=C(\C)C;CC(=O)C IMPPAT3_PHYID001162 CID_111446 Calarene epoxide calarene epoxide|Calarene epoxide CID_111446 CC1CCC2C3(C1(C)C1C(C1(C)C)CC3)O2 CCCCCCC6C)CCC3C)C))CC6)))))O3 InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 UYPPHUAQDGUVKN-UHFFFAOYSA-N C1CC2CC23CCC2CC2C3C1 C1CC2OC23CCC2CC2C3C1 C1CC2OC23CCC2CC2C3C1 CC1OC1(C)C IMPPAT3_PHYID001163 CID_8209 1-Tetradecanol 1-tetradecanol|tetradecanol|Tetradecanol|myristyl alcoho|tetradecan-1-ol|tetradecanol *|tetradecanol (myristyl alcohol)|tetradecan-1-ol (alfol14) CID_8209 CHEMBL24022 CHEBI:77417 ZINC000001644076 V42034O9PU SCHEMBL20286 MolPort-001-792-071 CCCCCCCCCCCCCCO CCCCCCCCCCCCCCO InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3 HLZKNKRTKFSKGZ-UHFFFAOYSA-N CO IMPPAT3_PHYID001164 CID_15095 3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene himachalene CID_15095 CHEBI:49210 SCHEMBL932988 CC1=CC2C(=C(C)CCCC2(C)C)CC1 CC=CCC=CC)CCCC7C)C))))))CC6 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3 LCOSCMLXPAQCLQ-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCCCC=C2CC1 CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID001165 CID_535346 Tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl- 2-methylene-6,8,8-trimethyl-tricyclo[5.2.2.0(1,6)]undecan-3-ol|tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl- CID_535346 OC1CCC2(C3(C1=C)CCC2C(C3)(C)C)C OCCCCCC6=C))CCC5CC6)C)C))))))C InChI=1S/C15H24O/c1-10-11(16)5-7-14(4)12-6-8-15(10,14)9-13(12,2)3/h11-12,16H,1,5-9H2,2-4H3 WAAGDSRYOTWUKB-UHFFFAOYSA-N CC1CCCC2C3CCC12CC3 CC1CCCC2C3CCC12CC3 C=C1CCCC2C3CCC12CC3 CO;C=C(C)C IMPPAT3_PHYID001166 CID_10430 Isovaleric acid 3-methyl-butyric-acid|3-methylbutanoic acid|3-methylbutyric acid|isovalerate|isovaleric acid|isovaleric-acid|isovaleric acid|Isovaleric acid|isovaleric|3-methylbutanoic acid|isovaleric acid CID_10430 CHEMBL568737 CHEBI:28484 ZINC000000388188 1BR7X184L5 SCHEMBL43436 MolPort-000-871-620 CC(CC(=O)O)C CCCC=O)O)))C InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001167 CID_6427476 Verbenene verbenene|verbenene* CID_6427476 C=C1C=CC2CC1C2(C)C C=CC=CCCC6C4C)C InChI=1S/C10H14/c1-7-4-5-8-6-9(7)10(8,2)3/h4-5,8-9H,1,6H2,2-3H3 YOQFOABVDRBYCG-UHFFFAOYSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1C=CC2CC1C2 C=C(C)C=CC IMPPAT3_PHYID001168 CID_80790 Carvacrol methyl ether carvacrol methyl ether|carvacrol-methyl-ether|Carvacrol methyl ether|methyl carvacrol|carvacrol methyl ether|carvacrol methyl eter|carvacryl methylether|carvacrol-methyl ether|carvacrol, methyl ether|carvacrolmethyl ether|carvacryl methyl ether|methyl carvacrol+|Carvacrol methyl ether CID_80790 CHEMBL464709 ZINC000001599255 VG90I876VI SCHEMBL358026 MolPort-006-117-894 COc1cc(ccc1C)C(C)C COcccccc6C))))CC)C InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3 YVLHTQPPMZOCOW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID001169 CID_80792 Carvacryl acetate carvacryl acetate|carvacrol acetate|carvacryl acetate|carvacrolacetate|Carvacryl acetate CID_80792 ZINC000001693693 2A2BR75B36 SCHEMBL247416 CC(=O)Oc1cc(ccc1C)C(C)C CC=O)Occcccc6C))))CC)C InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3 OXZSUQJHKQOGOK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID001170 CID_1268142 Nootkatone (+)-nootkatone|nootkatone|nootkatone|Nootkatone|(+)nootkatone|notkatone|nootaktone|nootktatone|Nootkatone CID_1268142 CHEMBL446299 CHEBI:81377 ZINC000001081321 3K3OKV2A5A SCHEMBL110855 MolPort-002-507-478 O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C O=CC[C@@H]C)[C@]C=C6)CC[C@H]C6)C=C)C))))))C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 WTOYNNBCKUYIKC-JMSVASOKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 CC(=O)C=C(C)C;C=C(C)C IMPPAT3_PHYID001171 CID_10955174 Patchouli alcohol patchoule alcohol|patchouli alcohol|patchouli alcohol|Patchouli alcohol|patchouli alcohol-|patchoulanol|patchoulol|(=patchoulol)|(r)patchouli alcohol|patchouli alcohol=patchoulol|Patchouli alcohol CID_10955174 CHEMBL4588682 CHEBI:7940 ZINC000014984468 HHH8CPR1M2 SCHEMBL108115 MolPort-019-879-469 C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O C[C@H]CC[C@@][C@@][C@H]6C[C@H]C6C)C))CC6)))))C))O InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 GGHMUJBZYLPWFD-CUZKYEQNSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 CO IMPPAT3_PHYID001172 CID_23260136 Adenostemmoic acid A adenostemmoic acid a CID_23260136 ZINC000098214420 O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCC[C@@]([C@H]1CC3)(C)C(=O)O)[C@H](C2=C)O O[C@H]C[C@@H]C[C@][C@@H]6[C@]C)CCC[C@@][C@H]6CC%10)))C)C=O)O))))))))[C@H]C5=C))O InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1 VRVOLALMVUEAHP-HKDRVXNKSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 CO;CC(=O)O;C=C(C)C IMPPAT3_PHYID001173 CID_21672519 Adenostemmoic acid B adenostemmoic acid b CID_21672519 ZINC000165978271 C=C1[C@@H]2C[C@@H]([C@@]3([C@](C1=O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O)O C=C[C@@H]C[C@@H][C@@][C@]C7=O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O)))))))))))O))O InChI=1S/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13-,14+,17-,18-,19+,20-/m1/s1 UVEPVLCUQGRNSH-WPUCUGSTSA-N CC1C2CCC3C4CCCCC4CCC3(C2)C1C CC1C2CCC3C4CCCCC4CCC3(C2)C1O C=C1C(=O)C23CCC4CCCCC4C2CCC1C3 C=C(C)C(=O)C;CC(=O)O;CO IMPPAT3_PHYID001174 CID_23260137 Adenostemmoic acid C adenostemmoic acid c CID_23260137 ZINC000147120786 OC[C@@]1(O)[C@@H]2C[C@@H]([C@@H]3[C@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O OC[C@@]O)[C@@H]C[C@@H][C@@H][C@][C@@H]7O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))))O InChI=1S/C20H32O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-15,21-23,26H,3-10H2,1-2H3,(H,24,25)/t11-,12+,13+,14+,15+,17-,18-,19-,20-/m1/s1 RHWBQGFFSHIXKI-HSJBFBDPSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;CC(=O)O IMPPAT3_PHYID001175 CID_23260141 (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid adenostemmoic acid d CID_23260141 ZINC000147121577 OC[C@@]1(O)[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O OC[C@@]O)[C@@H]C[C@@H][C@@H][C@]C7=O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))))O InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25)/t11-,12+,13+,14+,17-,18-,19-,20-/m1/s1 QDNKMJSMTIFSMN-HUQSQLFPSA-N CC1CC2CCC3C4CCCCC4CCC13C2 OC1CC2CCC3C4CCCCC4CCC13C2 O=C1CC2CCC3C4CCCCC4CCC13C2 CO;CC(=O)C;CC(=O)O IMPPAT3_PHYID001176 CID_23260144 Adenostemmoic acid E adenostemmoic acid e CID_23260144 ZINC000147122196 OC[C@@]1(O)[C@@H]2C[C@@H]([C@@]3([C@](C1=O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O)O OC[C@@]O)[C@@H]C[C@@H][C@@][C@]C7=O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O)))))))))))O))O InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25)/t11-,12-,13+,16-,17-,18+,19-,20-/m1/s1 DPPVSQWFKIAOLU-SRAADMLKSA-N CC1CC2CCC3C4CCCCC4CCC13C2 OC1CC2CCC3C4CCCCC4CCC13C2 O=C1CC2CCC3C4CCCCC4CCC13C2 CO;CC(=O)C;CC(=O)O IMPPAT3_PHYID001177 CID_101532856 Adenostemmoic acid F adenostemmoic acid f CID_101532856 OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)[C@@H]2C[C@H](C1)[C@@]([C@H]3O)(O2)C)C OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)[C@@H]C[C@H]C6)[C@@][C@H]7O))O5)C))))))))))C InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1 SGRXKDSYPFTIOV-ZZITWBARSA-N C1CCC2C(C1)CCC13CC4CC(CC4C1)C23 C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 CC(=O)O;CO;COC IMPPAT3_PHYID001178 CID_25090692 Adenostemmoic acid G adenostemmoic acid g CID_25090692 ZINC000197843321 OC[C@@]12O[C@H]3C[C@@H]1C[C@@]1([C@@H]2O)[C@@H]3[C@]2(C)CCC[C@@]([C@H]2CC1)(C)C(=O)O OC[C@@]O[C@H]C[C@@H]5C[C@@][C@@H]8O))[C@@H]6[C@]C)CCC[C@@][C@H]6CC%10)))C)C=O)O InChI=1S/C20H30O5/c1-17-5-3-6-18(2,16(23)24)13(17)4-7-19-9-11-8-12(14(17)19)25-20(11,10-21)15(19)22/h11-15,21-22H,3-10H2,1-2H3,(H,23,24)/t11-,12+,13+,14+,15+,17-,18-,19-,20-/m1/s1 UBYHEQLEEXWURW-HSJBFBDPSA-N C1CCC2C(C1)CCC13CC4CC(CC4C1)C23 C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 C1CCC2C(C1)CCC13CC4CC(OC4C1)C23 CO;COC;CC(=O)O IMPPAT3_PHYID001179 CID_21593624 Paniculoside II paniculosides ii CID_21593624 ZINC000252494873 MolPort-039-052-557 OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3[C@@H](O)C[C@H](C2)C(=C)[C@H]4O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)[C@H]7O)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H40O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1 OHCCJDCXGVSWSO-WWXRUBGDSA-N CC1CC23CCC4C(C(C)CC5CCCCC5)CCCC4C2CCC1C3 CC1CC23CCC4C(C(O)OC5CCCCO5)CCCC4C2CCC1C3 C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1C3 CO;CO[C@@H](OC(C)=O)C;C=C(C)C IMPPAT3_PHYID001180 CID_21593625 Paniculoside III paniculosides iii CID_21593625 ZINC000255221709 OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3[C@@H](O)C[C@H](C2)C(=C)C4=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H38O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-20,22,27-31H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,22+,24-,25-,26-/m1/s1 JSKLOHJUYDOADP-DQGZFUNPSA-N CC(CC1CCCCC1)C1CCCC2C1CCC13CC(CCC21)C(C)C3C CC1C2CCC3C4CCCC(C(O)OC5CCCCO5)C4CCC3(C2)C1O C=C1C(=O)C23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1C3 CO;CO[C@@H](OC(C)=O)C;C=C(C)C(=O)C IMPPAT3_PHYID001181 CID_15558363 Adiantone adiantone|adiantone CID_15558363 ZINC000002383181 CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC=O)[C@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1 DCBAVUVLEYSTPU-LMDOITEXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(C)=O IMPPAT3_PHYID001182 CID_101297696 Adiantoxide adiantoxide CID_101297696 ZINC000095911306 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CC[C@@H]2[C@@]1(C)O2)C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CC[C@@H][C@@]6C)O3))))))C)))))C)))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-/m1/s1 HJXZAERDMZCHNE-RUPBOFTISA-N C1CC2CCC3C(CCC4C5CCC6CC6C5CCC34)C2C1 C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1 C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1 C[C@H]1O[C@@]1(C)C IMPPAT3_PHYID001183 CID_5318767 Nicotiflorin kaemferol-3-rutinoside|kaempferol-3-o-beta-rutinoside|Kaempferol-3-O-beta-rutinoside|kaempferol-3-o-rutinoside|Kaempferol-3-O-rutinoside|kaempferol-3-o-β-rutinoside|kaempferol-3-rutinoside|kaempferol-3-rutinoside|nicotiflorin|Nicotiflorin|nicotifloroside|kaempferol 3-o-rutinoside|Kaempferol-3-rhamnoglucoside|Kaempferol-3-rutinoside|kaempferol-3-rhamnoglucoside (nicotiflorin)|kaempferol and its 3-o-rutinoside|kaempferol-3-0-beta-d-rutinoside|kaempferol-3-1-rhamno-d-glucoside CID_5318767 CHEMBL498879 CHEBI:69657 ZINC000004349478 4056D20K3H SCHEMBL240355 MolPort-001-740-194 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID001184 CID_5318759 Kaempferol 3-glucuronide kaempferol-3-glucuronide|Kaempferol-3-glucuronide|kaempferol 3-glucuronide|kaempferol-3-o-glucuronide|3-glucuronides of kaempferol|3-glucuronides of kaempferol|Kaempferol-3-O-glucuronide|kaempferol-3-o-beta-d-glucuronide CID_5318759 CHEBI:75721 ZINC000031155995 SCHEMBL1280014 MolPort-001-740-498 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 FNTJVYCFNVUBOL-ZUGPOPFOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID001185 CID_5274585 quercetin 3-O-glucuronide quercetin 3-glucuronide|quercetin-3-glucuronide|Quercetin-3-glucuronide|Quercetin-3-o-beta-D-glucuronide|miquelianin|quercetin 3-o-beta-d-glucuronide|quercetin-3-o-beta-d-glucuronide|querciturone|Miquelianin|Querciturone CID_5274585 CHEMBL520546 CHEBI:66395 ZINC000013515662 RY36PD0CQ2 SCHEMBL578422 MolPort-001-740-497 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 DUBCCGAQYVUYEU-ZUGPOPFOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID001186 CID_5369061 4-Octen-3-one 4-octen-3-one|4-octen-3one CID_5369061 CHEBI:172026 0EN4GO563N SCHEMBL160882 CCC/C=C/C(=O)CC CCC/C=C/C=O)CC InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+ JPTOCTSNXXKSSN-VOTSOKGWSA-N C/C=C/C(C)=O IMPPAT3_PHYID001187 CID_5318599 trans-2-Octen-1-Ol (e)-2-octen-1-ol|(e)-oct-2-en-1-ol|2-octen-1-ol|2-octenal (e)|2-octenol*|trans-2-Octen-1-Ol CID_5318599 CHEMBL2228465 CHEBI:142616 ZINC000002017330 K54ST7V77U SCHEMBL294232 MolPort-003-896-115 CCCCC/C=C/CO CCCCC/C=C/CO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ AYQPVPFZWIQERS-VOTSOKGWSA-N CO;C/C=C/C IMPPAT3_PHYID001188 CID_8914 Nonan-1-ol 1-nonanol|nonan-1-ol|nonanol|n-Nonanol|nonanol|Nonanol|Nonanol|nonyl alcohol|Nonan-1-ol CID_8914 CHEMBL24563 CHEBI:35986 ZINC000001686993 NGK73Q6XMC SCHEMBL19807 MolPort-001-783-730 CCCCCCCCCO CCCCCCCCCO InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 ZWRUINPWMLAQRD-UHFFFAOYSA-N CO IMPPAT3_PHYID001189 CID_16666 l-Menthol (-)-menthol|l-(-)-menthol|l-Menthol CID_16666 CHEMBL470670 CHEBI:15409 ZINC000001482164 YS08XHA860 SCHEMBL4613 MolPort-001-793-392 C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C C[C@@H]CC[C@H][C@@H]C6)O))CC)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 NOOLISFMXDJSKH-KXUCPTDWSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID001190 CID_443181 cis-Dihydrocarvone cis-di hydrocarvone|cis-didhydrocarvone|cis-dihydro-carvone|cis-dihydrocawone|cis-dihyro carvone|cis-dihydrocarvone|cis-dihydrocarvone CID_443181 CHEBI:155 ZINC000004099108 F690VV17TL SCHEMBL2562033 CC(=C)[C@H]1CC[C@H](C(=O)C1)C CC=C)[C@H]CC[C@H]C=O)C6))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 AZOCECCLWFDTAP-BDAKNGLRSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;C=C(C)C IMPPAT3_PHYID001191 CID_8194 Dodecanal dodecanal|dodecanaldehyde|dodecanal|Dodecanal|lauraldehyde|dodecanalb|dodecanolb|Dodecanal CID_8194 CHEMBL2228373 CHEBI:27836 ZINC000001529404 C42O120SEF SCHEMBL75196 MolPort-001-784-297 CCCCCCCCCCCC=O CCCCCCCCCCCC=O InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 HFJRKMMYBMWEAD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001192 CID_5283363 2-Tridecenal e-2-tridecenal|2-tridecenal CID_5283363 CHEMBL1995395 ZINC000001613339 C950P0MYML SCHEMBL631314 CCCCCCCCCC/C=C/C=O CCCCCCCCCC/C=C/C=O InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+ VMUNAKQXJLHODT-VAWYXSNFSA-N C/C=C/C=O IMPPAT3_PHYID001193 CID_6430727 1-endo-Bourbonanol endo-1-bourbonanol|1-endo-bourbonanol|bourbonanol-endo-1|bourbonanol-endo-1* CID_6430727 C=C1CCC2C1C1C2(C)CCC1(O)C(C)C C=CCCCC5CC4C)CCC5O)CC)C InChI=1S/C15H24O/c1-9(2)15(16)8-7-14(4)11-6-5-10(3)12(11)13(14)15/h9,11-13,16H,3,5-8H2,1-2,4H3 REMBOHXSSMDHAC-UHFFFAOYSA-N CC1CCC2C3CCCC3C12 CC1CCC2C3CCCC3C12 C=C1CCC2C3CCCC3C12 C=C(C)C;CO IMPPAT3_PHYID001194 CID_91704770 Caryophyllenyl alcohol caryophyllenyl alcohol|Caryophyllenyl alcohol CID_91704770 CC1CCC(O)/C(=C\CC2C1CC2(C)C)/C CCCCCO)/C=C\CCC9CC4C)C)))))))/C InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5- QYGTVPFTIUUDSL-WZUFQYTHSA-N C1CCCC2CCC2CCC1 C1CCCC2CCC2CCC1 C1=CCC2CCC2CCCC1 CO;C/C=C(/C)C IMPPAT3_PHYID001195 CID_10198387 (-)-Valeranone (-)-valeranone|jatamansone|Jatamansone CID_10198387 2918O3S3MS CC([C@@H]1CC[C@]2([C@](C1)(C)C(=O)CCC2)C)C CC[C@@H]CC[C@][C@]C6)C)C=O)CCC6)))))C)))))C InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1 HDVXJTYHXDVWQO-SNPRPXQTSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCCC12 CC(=O)C IMPPAT3_PHYID001196 CID_12399 Dioctyl ether caprylic ether CID_12399 CHEBI:88651 ZINC000059209122 77JZM5516Z SCHEMBL56447 MolPort-001-789-287 CCCCCCCCOCCCCCCCC CCCCCCCCOCCCCCCCC InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 NKJOXAZJBOMXID-UHFFFAOYSA-N COC IMPPAT3_PHYID001197 CID_6454747 Olean-12-en-3-one beta amyrone|beta-amyrone|olean-12-en-3-one CID_6454747 SCHEMBL2453965 O=C1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C O=CCC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22?,23-,27-,28+,29-,30-/m1/s1 LIIFBMGUDSHTOU-GCNWHLNUSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID001198 CID_21594102 Germanicone olean-18-en-3-one CID_21594102 CHEMBL2023104 ZINC000084586591 SCHEMBL1642921 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-23H,9-18H2,1-8H3/t20-,22+,23-,27-,28+,29-,30-/m1/s1 NQIUPAJMEMKVPU-YZGSOOAFSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCC=C5C4CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID001199 CID_6508 Quinic acid kinic acid|quinic acid|quinic-acid|Kinic acid|Quinic acid|chinic acid CID_6508 ZINC000001764753 SCHEMBL1286208 OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O OC[C@H]O)CCC[C@H]6O)))O)C=O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;CC(=O)O IMPPAT3_PHYID001200 CID_44259052 Kaempferol 3-O-sulfate kaempferol-3 sulphate CID_44259052 ZINC000013508152 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O Occcccc6))cocccO)ccc6c=O)c%10OS=O)=O)O))))))O InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22) VOYLAWHADGDBIE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cOS(=O)(=O)O IMPPAT3_PHYID001201 CID_94741 16-Hentriacontanone 16-hentriacontane|16-hentriacontane|16-hentriacontanone|hentriacontan-16-one|palmitone|Palmitone|16-hentriacontaneone|dipentadecyl ketone CID_94741 CHEBI:5658 ZINC000008221066 GR7I8IC3NO SCHEMBL352951 MolPort-003-906-056 CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCCC InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 UNRFDARCMOHDBJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID001202 CID_441679 Fernene 7-fernene|9(11)-fernene|fern-9(11)-ene|fernene|Fernene|Fernene, 9(11)- CID_441679 CHEBI:5016 SCHEMBL7632762 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1 ZHDRLFGZQZCZKX-BQOUFORSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CC=C(C)C IMPPAT3_PHYID001203 CID_3041569 Isoadiantone isoadiantone|Isoadiantone CID_3041569 ZINC000033823853 CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC=O)[C@@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1 DCBAVUVLEYSTPU-ZTPVQENVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(C)=O IMPPAT3_PHYID001204 CID_12309889 Filic-3-ene filic-3-ene|Filic-3-ene CID_12309889 CC([C@H]1CCC2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@]2(C1CC[C@]1(C2CCC=C1C)C)C)C)C CC[C@H]CCC[C@]5C)CC[C@][C@@]6C)CC[C@]C6CC[C@]C6CCC=C6C))))))C)))))C)))))C)))))))))C InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23?,24?,25?,26-,27-,28-,29+,30-/m1/s1 KETZXRQFCKBMKO-IMNBPYFRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1 CC=C(C)C IMPPAT3_PHYID001205 CID_92794 Prunin naringenin-7-o-beta-d-glucoside|naringenin-7-o-glucoside|prunin|Naringenin-7-O-glucoside|Prunin|naringenin-7-o-b-d-glucoside|naringenin 7-o-beta-d-glucoside|naringenin-7-glucoside|naringenin-7-glucoside|Naringenin-7-glucoside|prunin(naringenin-7-o-glucoside) CID_92794 CHEMBL469654 CHEBI:28327 ZINC000004097895 SCHEMBL318229 MolPort-006-069-106 OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 DLIKSSGEMUFQOK-SFTVRKLSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID001206 CAS_138935-87-2 Fern-9(11)-en-25-oic acid fern-9(11)-en-25-oic acid CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@@]6CCCC6C)C)))))C=O)O)))))))))))C)))))))))C InChI=1S/C30H48O2/c1-19(2)20-9-12-24-27(20,5)17-18-28(6)21-10-11-23-26(3,4)14-8-15-30(23,25(31)32)22(21)13-16-29(24,28)7/h13,19-21,23-24H,8-12,14-18H2,1-7H3,(H,31,32)/t20-,21+,23+,24-,27-,28-,29+,30+/m1/s1 IDFYSKLLXDETRG-SILNRGFASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CC=C(C)C;CC(=O)O IMPPAT3_PHYID001207 CAS_228098-97-3 Fern-9(11)-en-28-ol fern-9(11)-en-28-ol OC[C@@]12CC[C@]3([C@@]([C@@H]2CC[C@@H]1C(C)C)(C)CC=C1[C@@H]3CC[C@@H]2[C@]1(C)CCCC2(C)C)C OC[C@]CC[C@][C@@][C@@H]6CC[C@@H]9CC)C))))))C)CC=C[C@@H]6CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C30H50O/c1-20(2)21-9-12-25-29(7)16-13-22-23(28(29,6)17-18-30(21,25)19-31)10-11-24-26(3,4)14-8-15-27(22,24)5/h13,20-21,23-25,31H,8-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28-,29+,30+/m1/s1 FXWAZZIXKNFADB-HPPMSGQQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID001208 CAS_59102-45-3 Fern-9(11)-en-6alpha-ol fern-9(11)-en-6alpha-ol CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1C[C@H](O)[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6C[C@H]O)[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-10-11-24-27(20,5)16-17-29(7)22-18-23(31)25-26(3,4)13-9-14-28(25,6)21(22)12-15-30(24,29)8/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1 JNGBHARWIKYVCH-YHEBVWOXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID001209 CID_12127456 Adipedatol adipedatol CID_12127456 CC1(O)OC[C@@]23C([C@@H]1CC2)CC[C@@]1(C3CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C CCO)OC[C@@]C[C@@H]6CC5)))CC[C@@]C6CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1 IYQQDCQCRWKPQB-GCTDZDKKSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3 COC(C)(O)C IMPPAT3_PHYID001210 CID_101596938 Filicenal filicenal|Filicenal CID_101596938 ZINC000255212467 O=CC1=CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C O=CC=CCC[C@@H][C@]6C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C InChI=1S/C30H48O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1 GLQVZWPBANIBQW-GAOOKYTESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1 CC=C(C=O)C IMPPAT3_PHYID001211 CHEMSPIDER_4477106 Isofernene isofernene CC(C1CC[C@@H]2C1(C)CC[C@]1(C2(C)CCC2=C1CCC1[C@]2(C)CCCC1(C)C)C)C CCCCC[C@@H]C5C)CC[C@]C6C)CCC=C6CCC[C@]6C)CCCC6C)C))))))))))))))C)))))))))C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21?,24?,25-,27-,28?,29-,30?/m1/s1 FQCKEVJQPWDRQG-PCOLYFNBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCC2C1CC3 CC(=C(C)C)C IMPPAT3_PHYID001212 CID_3286789 Leucopelargonidin leucopelargonidin|Leucopelargonidin CID_3286789 SCHEMBL18196214 Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(C1O)O)O Occcccc6))COcccO)ccc6CC%10O))O)))O InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H FSVMLWOLZHGCQX-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID001213 CID_101170706 23-Hydroxyfernene 23-hydroxyfernene CID_101170706 ZINC000038799564 OC[C@]1(C)CCC[C@]2([C@H]1CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C OC[C@]C)CCC[C@][C@H]6CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C InChI=1S/C30H50O/c1-20(2)21-9-12-25-28(21,5)17-18-29(6)23-10-11-24-26(3,19-31)14-8-15-27(24,4)22(23)13-16-30(25,29)7/h13,20-21,23-25,31H,8-12,14-19H2,1-7H3/t21-,23+,24+,25-,26+,27-,28-,29-,30+/m1/s1 ZIDPSSKTYPPDFY-LZDJYSHRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID001214 CID_13857695 Neohopene neohopene CID_13857695 ZINC000095913849 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12,20-22,24-25H,9-11,13-19H2,1-8H3/t21-,22+,24+,25-,27-,28+,29-,30-/m1/s1 CFSDWXPIIWGIDB-YWMQVRGDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C IMPPAT3_PHYID001215 CAS_2318-80-1 Ferna-7,9(11)-diene ferna-7,9(11)-diene CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=CC6=CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C InChI=1S/C30H48/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,14,20-21,24-25H,9-10,12-13,15-19H2,1-8H3/t21-,24+,25-,27-,28-,29-,30+/m1/s1 PTWDXFXWKUNEOH-CXJLZJCISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C(=CCC3CCCCC23)C2CCC3CCCC3C2C1 CC=C(C)C(=CC)C IMPPAT3_PHYID001216 CAS_3608-07-5 Neohopa-11,13(18)-diene neohopa-11,13(18)-diene O[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CCC1(C)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C O[C@H][C@@H][C@H]CC[C@H][C@@][C@]6C)CC[C@@]%10C)CCC%14C)C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C InChI=1S/C30H50O2/c1-25(2)15-16-27(5)17-18-29(7)19(23(27)24(25)32)9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,29)8/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24+,27-,28+,29-,30-/m1/s1 YCZKXJGSRLQEPL-LLLLWJCJSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID001217 CID_12309888 Filicene filicene CID_12309888 ZINC000085506144 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC=C1C)C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=C6C))))))C)))))C)))))C)))))))))C InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1 KETZXRQFCKBMKO-GAOOKYTESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1 CC=C(C)C IMPPAT3_PHYID001218 CID_12310619 Hopene II neohop-13(18)-ene|Neohop-13(18)-ene CID_12310619 ZINC000071769113 CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCCC2(C)C)C CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))))))C InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1 WGNURPYJZZHCBQ-ZNABNZNXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CC2=C3CCC4C5CCCCC5CCC4C3CCC2C1 CC(=C(C)C)C IMPPAT3_PHYID001219 CID_164874 Diplopterol diplopterol|hydroxyhopane CID_164874 CHEMBL2448591 CHEBI:36484 ZINC000001863676 SCHEMBL3201011 C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C C[C@]CC[C@@H][C@@H]5CC[C@@][C@@H]9CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))CO)C)C InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 PNJBOAVCVAVRGR-UDCAXGDQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID001220 CID_168951 Tetrahymanol tetrahymanol|Tetrahymanol CID_168951 CHEMBL485801 CHEBI:9493 ZINC000004097019 SCHEMBL1401904 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 BFNSRKHIVITRJP-VJBYBJRLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO IMPPAT3_PHYID001221 CID_21159071 Hydroxyadiantone hydroxyadiantone CID_21159071 ZINC000255273721 CC(=O)[C@@]1(O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC=O)[C@@]O)CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1 VRAGAYVLFJOKAS-HAFRZABSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(C)=O;CO IMPPAT3_PHYID001222 CID_441853 Cymarin cymarin|Cymarin CID_441853 CHEMBL1075788 CHEBI:4037 ZINC000008214527 UK3LS8435E SCHEMBL641739 MolPort-002-526-599 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O))C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 XQCGNURMLWFQJR-ZNDDOCHDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001223 CID_6185 Strophanthidin corchorin|corchorogenin|corchsularin|strophanthidin|Strophanthidin CID_6185 CHEMBL111743 CHEBI:38178 ZINC000003875425 W5O632DN33 SCHEMBL240582 MolPort-002-526-048 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 ODJLBQGVINUMMR-HZXDTFASSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID001224 CID_441860 Helveticoside helveticoside|strophanthidin digitoxoside CID_441860 CHEBI:5650 ZINC000008214480 52OAE3C457 SCHEMBL892968 MolPort-002-529-245 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1 QBILRDAMJUPXCX-AGAUEGNUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;C[C@H](OC)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID001225 CID_15558423 Aegicerin aegicerin CID_15558423 CHEMBL522394 ZINC000034582161 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)CC=O)[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1 HAORCLCFRZGQJZ-FZUFEACKSA-N CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23 OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 CO;CC(=O)C;COC IMPPAT3_PHYID001226 CID_100659 Rapanone rapanone|Rapanone|rapanone(2,5-dihydroxy-6-tridecyl 1,4-benzoquinone) CID_100659 CHEMBL462801 CHEBI:8779 ZINC000038143715 SH52PPU72X SCHEMBL2311835 MolPort-000-165-324 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O CCCCCCCCCCCCCC=CO)C=O)C=CC6=O))O InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3 AMKNOBHCKRZHIO-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=C(O)C(=O)C=C(O)C1=O IMPPAT3_PHYID001227 CID_10742 Syringic acid 4-hydroxy-35-dimethoxy-benzoic acid|syringic acid|Syringic acid|syringic CID_10742 CHEMBL1414 CHEBI:68329 ZINC000000156386 E390O181H5 SCHEMBL42751 MolPort-000-555-503 COc1cc(cc(c1O)OC)C(=O)O COcccccc6O))OC))))C=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)O IMPPAT3_PHYID001228 CID_15693867 (2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid aeginetic acid CID_15693867 ZINC000013308490 OC(=O)/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)\C OC=O)/C=C/C=C/[C@@]O)CC)C)CCC[C@@]6C)O)))))))))\C InChI=1S/C15H24O4/c1-11(10-12(16)17)6-9-15(19)13(2,3)7-5-8-14(15,4)18/h6,9-10,18-19H,5,7-8H2,1-4H3,(H,16,17)/b9-6+,11-10+/t14-,15-/m1/s1 JJYFOQHXDGGLPW-PEMDADCSSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(/C=C/C)=C\C(=O)O;CO IMPPAT3_PHYID001229 CID_15948056 Aeginetolide aeginetolide CID_15948056 O=C1O[C@]2([C@](C1)(O)C(C)(C)CCC2)C O=CO[C@][C@]C5)O)CC)C)CCC6)))))C InChI=1S/C11H18O3/c1-9(2)5-4-6-10(3)11(9,13)7-8(12)14-10/h13H,4-7H2,1-3H3/t10-,11-/m1/s1 TWGFYQIUSFIVDO-GHMZBOCLSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1CC2CCCCC2O1 CC(=O)OC;CO IMPPAT3_PHYID001230 CID_1550607 Auraptene 7-geranyloxy coumarin|aurapten|auraptene|auraptene|aurapten|aurapten (7-geranyloxycoumarin)|aurapten (7-geranyloxycoumarin)|7-geranyloxycoumarin CID_1550607 CHEMBL307341 CHEBI:134355 ZINC000001658901 F79I1ZEL2E SCHEMBL2535029 MolPort-001-740-270 C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC=C(C)C C/C=C\COcccccc6)oc=O)cc6))))))))))))/CCC=CC)C InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ RSDDHGSKLOSQFK-RVDMUPIBSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(\C)C;cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID001231 CID_15558419 Aegeline aegelin|aegeline|aegeline CID_15558419 60T59LN3SG SCHEMBL15675391 MolPort-047-585-509 COc1ccc(cc1)C(CNC(=O)/C=C/c1ccccc1)O COcccccc6))CCNC=O)/C=C/cccccc6)))))))))))O InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+ QRFDENJATPJOKG-KPKJPENVSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 cOC;c/C=C/C(=O)NC;CO IMPPAT3_PHYID001232 CID_625070 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-4-(3-methyl-2-butenyl)- alloimperatorin methyl|alloimperatorin methyl ether CID_625070 ZINC000013311174 COc1c2oc(=O)ccc2c(c2c1occ2)CC=C(C)C COccoc=O)ccc6ccc%10occ5)))))CC=CC)C InChI=1S/C17H16O4/c1-10(2)4-5-11-12-6-7-14(18)21-16(12)17(19-3)15-13(11)8-9-20-15/h4,6-9H,5H2,1-3H3 IJGVCIJASVIUAA-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID001233 CID_334704 Marmesin (+)-marmesin|marmesin|marmesin, (+)-|Marmesin|Marmesin, (+)-|marmesin,(+)- CID_334704 CHEMBL442813 CHEBI:6695 ZINC000000051924 H5D33D6K5D SCHEMBL12062107 MolPort-002-321-244 O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)C O=ccccco6)cccc6)C[C@H]O5)CO)C)C InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1 FWYSBEAFFPBAQU-LBPRGKRZSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;cOC;coc;CO IMPPAT3_PHYID001234 CID_65090 Xanthotoxol xanthotoxol|Xanthotoxol CID_65090 CHEMBL1192 CHEBI:15709 ZINC000000895404 SCHEMBL499269 MolPort-000-880-980 O=c1ccc2c(o1)c(O)c1c(c2)cco1 O=ccccco6)cO)ccc6)cco5 InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H JWVYQQGERKEAHW-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;cO;coc IMPPAT3_PHYID001235 CID_6450230 Marmin marmin|Marmin CID_6450230 CHEMBL1078441 ZINC000014587259 MolPort-035-706-527 C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O C/C=C\COcccccc6)oc=O)cc6))))))))))))/CC[C@H]CO)C)C))O InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 QYYKWTUUCOTGNS-JIIJFUIFSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(\C)C;cOC;coc;c=O;CO IMPPAT3_PHYID001236 CID_6760 Skimmianine skimmiamine|skimmianine|Skimmianine|chloroxylonine CID_6760 CHEMBL21396 CHEBI:9172 ZINC000000035525 4E1KLC380B SCHEMBL893654 MolPort-000-742-994 COc1ccc2c(c1OC)nc1c(c2OC)cco1 COcccccc6OC)))nccc6OC)))cco5 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 SLSIBLKBHNKZTB-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cOC;cnc;coc IMPPAT3_PHYID001237 CID_5281426 Umbelliferone 7-hydroxy-coumarin|7-hydroxycoumarin|umbelliferone|7-hydroxy-coumarin|Umbelliferone|7-hydroxy coumarin CID_5281426 CHEMBL51628 CHEBI:27510 ZINC000000058111 60Z60NTL4G SCHEMBL22018 MolPort-000-718-609 Oc1ccc2c(c1)oc(=O)cc2 Occcccc6)oc=O)cc6 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H ORHBXUUXSCNDEV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cO;c=O;coc IMPPAT3_PHYID001238 CID_8417 Scoparone 67-dimethoxy-2h-1-benzopyran-2-one|6,7-dimethoxycoumarin (ayapin)|6,7-dimethoxycoumarin (ayapin)|6,7-dimethoxy-coumarin|6,7-dimethoxycoumarin|67-dimethoxycoumarin|6,7-dimethylaesculetin|6,7-dimethylcoumarin|6,7-dimethylesculetin|aesculetin-6,7-dimethyl-ether|aesculetin dimethyl ether|aesculetin dimethylether|aesculetin-dimethyl-ether|escoparone|Escoparone|esculetin dimethyl ether|Esculetin dimethyl ether|scoparone (6,7-dimethoxycoumarin)|scoparone|Scoparone|scopoletin methyl ether|Scopoletin methyl ether|scoparone(6,7-dimethoxycoumarin) CID_8417 CHEMBL325864 CHEBI:9055 ZINC000000002067 H5841PDT4Y SCHEMBL240777 MolPort-000-881-854 COc1cc2oc(=O)ccc2cc1OC COcccoc=O)ccc6cc%10OC InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 GUAFOGOEJLSQBT-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID001239 CID_440917 D-Limonene (+)-limonene|d -limonene|d‐limonene|limonene (+)|limonene, (+)|limonene, d|d-limonen|limonene+|d-limonene|(+)limonene|Limonene, (+)- CID_440917 CHEMBL449062 CHEBI:15382 ZINC000000967513 GFD7C86Q1W SCHEMBL22013 MolPort-002-507-206 CC1=CC[C@@H](CC1)C(=C)C CC=CC[C@@H]CC6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 XMGQYMWWDOXHJM-JTQLQIEISA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID001240 CID_10212 Imperatorin ammidin|imperatorin|marmelide|Marmelide|marmelosin (imperatorin)|imperatorin(marmelosin)|marmelosin|Imperatorin CID_10212 CHEMBL453805 CHEBI:5885 ZINC000000001904 K713N25C78 SCHEMBL50437 MolPort-000-881-264 CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C CC=CCOccoccc5ccc9oc=O)cc6))))))))))))))))C InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 OLOOJGVNMBJLLR-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;cOC;coc;c=O IMPPAT3_PHYID001241 CID_99693 Skimmin skimmin|Skimmin CID_99693 CHEMBL526377 ZINC000001559620 H072F03PQN SCHEMBL1944336 MolPort-000-881-167 OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1 VPAOSFFTKWUGAD-TVKJYDDYSA-N CC1CCC2CCC(CC3CCCCC3)CC2C1 OC1CCC2CCC(OC3CCCCO3)CC2O1 O=c1ccc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID001242 CID_177583 Tembamide tembamide|Tembamide CID_177583 CHEMBL1985788 COc1ccc(cc1)C(CNC(=O)c1ccccc1)O COcccccc6))CCNC=O)cccccc6)))))))))O InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19) NICURWGAEFHESQ-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 cOC;cC(=O)NC;CO IMPPAT3_PHYID001243 CID_4114 Methoxsalen 8-methoxy-psoralen|8-methoxypsoralen|ammoidin|methoxsalen|xanthotoxin|8-methoxy psoralen|8-methoxypsoralen|xanthotoxin|Xanthotoxin|xanthotoxins CID_4114 CHEMBL416 CHEBI:18358 ZINC000002548959 U4VJ29L7BQ SCHEMBL19168 MolPort-000-696-480 COc1c2oc(=O)ccc2cc2c1occ2 COccoc=O)ccc6ccc%10occ5 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 QXKHYNVANLEOEG-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O IMPPAT3_PHYID001244 CID_69502 Alloimperatorin alloimperatorin|alloimperatorin CID_69502 CHEBI:2599 ZINC000000898013 3043NX3603 SCHEMBL6272567 MolPort-000-880-983 CC(=CCc1c2ccc(=O)oc2c(c2c1cco2)O)C CC=CCccccc=O)oc6ccc%10cco5)))))O)))))))))))C InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3 KDXVVZMYSLWJMA-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID001245 CID_131750976 N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide n-2-hydroxy-2-(4-hydroxyphenyl)ethyl cinnamide CID_131750976 O=C(/C=C\c1ccccc1)NCC(c1ccc(cc1)O)O O=C/C=C\cccccc6))))))))NCCcccccc6))O)))))O InChI=1S/C17H17NO3/c19-15-9-7-14(8-10-15)16(20)12-18-17(21)11-6-13-4-2-1-3-5-13/h1-11,16,19-20H,12H2,(H,18,21)/b11-6- CWMOJJSULWWJSO-WDZFZDKYSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 c/C=C\C(=O)NC;cO;CO IMPPAT3_PHYID001246 CID_617263 Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]- o-(3,3-dimethylallyl)-halfordinol|o-(3,3-dimethyl allyl)-halfordinol|o-isopentenylhalfordinol CID_617263 CHEMBL4066077 CHEBI:174930 CC(=CCOc1ccc(cc1)c1cnc(o1)c1cccnc1)C CC=CCOcccccc6))ccnco5)ccccnc6)))))))))))))))))C InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3 CPMFTHYYYPZYOB-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CNC(C3CCCNC3)O2)CC1 c1ccc(-c2cnc(-c3cccnc3)o2)cc1 CC=C(C)C;cOC;cnc;coc IMPPAT3_PHYID001247 CID_68081 Isoimperatorin isoimperatorin|isoimperatorin|Isoimperatorin CID_68081 CHEMBL448060 CHEBI:66071 ZINC000000296185 0ZMV066080 SCHEMBL15090959 MolPort-001-740-269 CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C CC=CCOccccoc5ccc9ccc=O)o6))))))))))))))))C InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 IGWDEVSBEKYORK-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;cOC;coc;c=O IMPPAT3_PHYID001248 CID_68085 Dictamnine dictamine|dictamnine CID_68085 CHEMBL22533 CHEBI:4512 ZINC000000265517 HQZ3798D0A SCHEMBL1760700 MolPort-003-665-620 COc1c2ccccc2nc2c1cco2 COccccccc6ncc%10cco5 InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 WIONIXOBNMDJFJ-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cOC;cnc;coc IMPPAT3_PHYID001249 CID_68079 Isopimpinellin isopimpinellin|Isopimpinellin|isopimpinellin (5,8-dimethoxy psoralen) CID_68079 CHEMBL140796 CHEBI:28853 ZINC000000314951 20GCF755G6 SCHEMBL498907 MolPort-000-882-064 COc1c2ccc(=O)oc2c(c2c1cco2)OC COccccc=O)oc6ccc%10cco5)))))OC InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 DFMAXQKDIGCMTL-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;c=O;coc IMPPAT3_PHYID001250 CID_131750977 Marmeline marmeline|Marmeline CID_131750977 CHEBI:175495 OC(c1ccc(cc1)OCC=C(C)C)CNC(=O)/C=C\c1ccccc1 OCcccccc6))OCC=CC)C)))))))))CNC=O)/C=C\cccccc6 InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8- AQBWTILJYRVPPH-JYRVWZFOSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 CO;cOC;CC=C(C)C;c/C=C\C(=O)NC IMPPAT3_PHYID001251 CID_216283 Ammijin 2'-beta-d-glucopyranosyloxy-marmesine|ammajin|marmesinin|Marmesinin CID_216283 CHEBI:132401 ZINC000031597169 1C1VEU88IF MolPort-039-338-572 OC[C@H]1O[C@@H](OC([C@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1 HXCGUCZXPFBNRD-NEDVQNLSSA-N CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1 OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1 O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3 CO;CO[C@@H](C)OC;cOC;coc;c=O IMPPAT3_PHYID001252 CID_107936 gamma-Fagarine fagarin|fagarine|gamma fagarine|gamma-fagarine|Fagarine, gamma-|Fagarine,gamma-|γ-fagarine CID_107936 CHEMBL252925 CHEBI:10562 ZINC000000199415 GKS8Q870TY SCHEMBL679918 MolPort-002-112-260 COc1cccc2c1nc1occc1c2OC COcccccc6ncoccc5c9OC InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3 KFBCTNNQFGONHB-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cnc;cOC;coc IMPPAT3_PHYID001253 CID_442858 Halfordinol aegelinine CID_442858 CHEBI:5604 SCHEMBL3194240 Oc1ccc(cc1)c1cnc(o1)c1cccnc1 Occcccc6))ccnco5)ccccnc6 InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H FUXBKWOAAPDDGE-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CNC(C3CCCNC3)O2)CC1 c1ccc(-c2cnc(-c3cccnc3)o2)cc1 cO;cnc;coc IMPPAT3_PHYID001254 CID_7945 Ethyl isovalerate ethyl isovalerate|ethyl 3-methyl butanoate|ethyl 3-methylbutanoate|ethyl isopentanoate|ethyl-iso-valerate|ethyl-isovalerate|ethyl 3-methylbutyrate|ethyl isovalerate* CID_7945 CHEMBL3183097 CHEBI:31571 ZINC000000388077 9ZZ5597636 SCHEMBL27828 MolPort-001-791-909 CCOC(=O)CC(C)C CCOC=O)CCC)C InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 PPXUHEORWJQRHJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001255 CID_76851 4-Allyltoluene p-allyl toluene CID_76851 ZINC000001699434 SCHEMBL87997 MolPort-001-756-697 C=CCc1ccc(cc1)C C=CCcccccc6))C InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3 WAEOXIOXMKNFLQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC IMPPAT3_PHYID001256 CHEMSPIDER_508372 3,9-Epoxy-p-menta-1,8(10)-diene 3,9-epoxy-p-mentha-1,8(10)-diene|3,9-epoxy-p-menta-1,8(10)-diene C=C1CCC2C(C1)OCC2=C C=CCCCCC6)OCC5=C InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h9-10H,1-6H2 XPDXSIYURCKZBY-UHFFFAOYSA-N CC1CCC2C(C)CCC2C1 CC1CCC2C(C)COC2C1 C=C1CCC2C(=C)COC2C1 C=C(C)C;COC IMPPAT3_PHYID001257 CID_5373127 2-Cyclopenten-1-one, 2-(2-butenyl)-3-methyl-, (Z)- (z)-cinerone CID_5373127 ZINC000033845547 SCHEMBL20384 C/C=C\CC1=C(C)CCC1=O C/C=C\CC=CC)CCC5=O InChI=1S/C10H14O/c1-3-4-5-9-8(2)6-7-10(9)11/h3-4H,5-7H2,1-2H3/b4-3- IVLCENBZDYVJPA-ARJAWSKDSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 C/C=C\C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID001258 CID_5370208 (2E)-2-Methyl-2-octenedial 2-methyl-oct-2-enedial CID_5370208 O=CCCCC/C=C(/C=O)\C O=CCCCC/C=C/C=O))\C InChI=1S/C9H14O2/c1-9(8-11)6-4-2-3-5-7-10/h6-8H,2-5H2,1H3/b9-6+ IJKVSODAGYUPNR-RMKNXTFCSA-N CC=O;C/C=C(\C)C=O IMPPAT3_PHYID001259 CID_545235 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl pivalate limonen-6-ol|limonen-6-ol pivalate|limonen-6-ol, pivalate CID_545235 CC1=CCC(CC1OC(=O)C(C)(C)C)C(=C)C CC=CCCCC6OC=O)CC)C)C))))))C=C)C InChI=1S/C15H24O2/c1-10(2)12-8-7-11(3)13(9-12)17-14(16)15(4,5)6/h7,12-13H,1,8-9H2,2-6H3 DWANKGPRCZFGFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;COC(C)=O;C=C(C)C IMPPAT3_PHYID001260 CID_6432706 (1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol (-)-spathulenol CID_6432706 C=C1CCC2C([C@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C C=CCCCC[C@H][C@@H]7CC[C@@]5C)O))))))C3C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15-/m1/s1 FRMCCTDTYSRUBE-VOSWHAFNSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C;CO IMPPAT3_PHYID001261 CID_534398 Isoaromadendrene epoxide iso-aromadendrene epoxide|isoaromadendrene epoxide|(iso)-aromadendrene epoxide|iso aromadendrene epoxide|Isoaromadendrene epoxide CID_534398 CC1CCC2C1C1C(C1(C)C)CC1C2(C)O1 CCCCCC5CCC3C)C))CCC7C)O3 InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3 GLKQAHXBJLGAFT-UHFFFAOYSA-N C1CC2C3CC3CC3CC3C2C1 C1CC2C3CC3CC3OC3C2C1 C1CC2C3CC3CC3OC3C2C1 CC1OC1(C)C IMPPAT3_PHYID001262 CID_6432454 Eudesm-7(11)-en-4-ol Eudesm-7(11)-en-4-ol|eudesma-7(11)-en-4-ol|eudesm-7 (11)-en −4-ol|eudesm-7(11)-en-4-4-ol|eudesm-7(11)-en-4-ol|Eudesm-7(11)-en-4-ol CID_6432454 CC(=C1CC[C@]2(C(C1)[C@@](C)(O)CCC2)C)C CC=CCC[C@]CC6)[C@@]C)O)CCC6)))))C)))))C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13?,14-,15-/m0/s1 STRABSCAWZINIF-FGRDXJNISA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC(=C(C)C)C;CO IMPPAT3_PHYID001263 CID_5280453 Calcitriol calcitriol CID_5280453 CHEMBL846 CHEBI:17823 ZINC000100015048 FXC9231JVH SCHEMBL3245 MolPort-002-045-698 O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 O[C@H]C[C@H]O)C=C)/C=C\C=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]CCCCO)C)C)))))C))))))C))))))))/C6 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 GMRQFYUYWCNGIN-NKMMMXOESA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 CO;C=C(C)/C(=C\C=C(/C)C)C IMPPAT3_PHYID001264 CID_5288209 Fenretinide fenretinide|Fenretinide CID_5288209 CHEMBL7301 CHEBI:42588 ZINC000003871023 187EJ7QEXL SCHEMBL11703 MolPort-003-666-842 O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C O=CNcccccc6))O))))))/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+ AKJHMTWEGVYYSE-FXILSDISSA-N CC(CCCCCCCCC1CCCCC1)CC1CCCCC1 OC(CCCCCCCCC1CCCCC1)NC1CCCCC1 O=C(C=CC=CC=CC=CC1=CCCCC1)Nc1ccccc1 cNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C;cO IMPPAT3_PHYID001265 CID_6428442 trans-1(7),8-p-Menthadien-2-ol 1(7),8(10)-p-menthadien-2-ol?|trans-p-mentha-1(7),8-dien-2-ol|trans-p-Mentha-1(7),8-dien-2-ol|p-trans-mentha-1(7),8-dien-2-ol|trans-1(7),8-p-menthadien-2-ol|trans-menth-1(7),8-dien-2-ol|trans-mentha-1(7),8-dien-2-ol|trans-p-metha-1(7),8-dien-2-ol|frans-mentha-1(7),8-dien-2-ol|frans-menthα-1(7)8-dien-2-of|trans-ρ-mentha-1(7),8-dien-2-ol|trans-1(7),8-p-Menthadien-2-ol CID_6428442 ZINC000014588411 SCHEMBL11876146 CC(=C)[C@@H]1CCC(=C)[C@H](C1)O CC=C)[C@@H]CCC=C)[C@H]C6)O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1 PNVTXOFNJFHXOK-ZJUUUORDSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID001266 CID_5363138 5-Isopropyl-6-methyl-hepta-3,5-dien-2-ol 5-isopropyl-6-methyl-hepta-3,5-dien-2-ol CID_5363138 CC(/C=C/C(=C(C)C)C(C)C)O CC/C=C/C=CC)C))CC)C)))))O InChI=1S/C11H20O/c1-8(2)11(9(3)4)7-6-10(5)12/h6-8,10,12H,1-5H3/b7-6+ YMAQXOPPAMCPRY-VOTSOKGWSA-N C/C=C/C(C)=C(C)C;CO IMPPAT3_PHYID001267 CID_62044 2,3-Pinanediol bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-|2,3-Pinanediol CID_62044 0YBA7G0JSH SCHEMBL557353 OC1CC2CC(C1(C)O)C2(C)C OCCCCCC6C)O))C4C)C InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3 MOILFCKRQFQVFS-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID001268 CID_536547 1-Benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl 1-benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl CID_536547 CC(=O)CCC1(C)C(=O)C2OC2C(=O)C1(C)C CC=O)CCCC)C=O)COC3C=O)C7C)C InChI=1S/C13H18O4/c1-7(14)5-6-13(4)11(16)9-8(17-9)10(15)12(13,2)3/h8-9H,5-6H2,1-4H3 WICCRSLJPMTZJK-UHFFFAOYSA-N CC1CCC(C)C2CC12 OC1CCC(O)C2OC12 O=C1CCC(=O)C2OC12 CC(C)=O;O=C1CCC(=O)C2OC12 IMPPAT3_PHYID001269 CID_53401233 3-Fluorophenyl cyclohexanecarboxylate cyclohexanecarboxylic acid, 3-fluorophenyl ester CID_53401233 ZINC000066326794 O=C(C1CCCCC1)Oc1cccc(c1)F O=CCCCCCC6))))))Occcccc6)F InChI=1S/C13H15FO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2 YDRJRZATXHNIOV-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(Oc1ccccc1)C1CCCCC1 cOC(C)=O;cF IMPPAT3_PHYID001270 CID_534645 Longipinocarveol, trans- trans-longipinocarveol|longipinocarveol,trans- CID_534645 OC1CC2CC3(C1=C)C2(C)CCCC3(C)C OCCCCCC6=C))C4C)CCCC6C)C InChI=1S/C15H24O/c1-10-12(16)8-11-9-15(10)13(2,3)6-5-7-14(11,15)4/h11-12,16H,1,5-9H2,2-4H3 QZIBYWPRLPFUFP-UHFFFAOYSA-N CC1CCC2CC13CCCCC23 CC1CCC2CC13CCCCC23 C=C1CCC2CC13CCCCC23 CO;C=C(C)C IMPPAT3_PHYID001271 CID_10282 p-Menth-1-en-3-ol piperitol CID_10282 SCHEMBL1245098 CC1=CC(C(CC1)C(C)C)O CC=CCCCC6))CC)C)))O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3 HPOHAUWWDDPHRS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID001272 CID_80048 alpha-Elemene alpha-Elemene|α-elemene|alpha-elemene|Elemene, α|Elemene,alpha-|alpha-elemene CID_80048 79BY281T5Y SCHEMBL566178 C=C[C@]1(C)CCC(=C(C)C)C=C1C(C)C C=C[C@]C)CCC=CC)C))C=C6CC)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1 QDUJKDRUFBJYSQ-OAHLLOKOSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=CC;CC(=CC(=C(C)C)C)C IMPPAT3_PHYID001273 CID_10953718 (4S)-1-Methyl-4-(prop-1-EN-2-YL)-7-oxabicyclo[4.1.0]heptane 1,2-epoxy-p-menth-8-ene|limonene oxide CID_10953718 CHEBI:82206 SCHEMBL15580358 CC(=C)[C@H]1CCC2(C(C1)O2)C CC=C)[C@H]CCCCC6)O3))C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 CCEFMUBVSUDRLG-IDKOKCKLSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)C;CC1OC1(C)C IMPPAT3_PHYID001274 CID_6199 Psoralen furocoumarin|psoralen|psoralene|Psoralen|Psoralen|ficusin|furo coumarins CID_6199 CHEMBL164660 CHEBI:27616 ZINC000000120283 KTZ7ZCN2EX SCHEMBL17835 MolPort-001-741-377 O=c1ccc2c(o1)cc1c(c2)cco1 O=ccccco6)cccc6)cco5 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H ZCCUUQDIBDJBTK-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc IMPPAT3_PHYID001275 CID_600671 Aegelinol aegelinol CID_600671 CHEMBL4129793 CHEBI:167957 SCHEMBL3895912 MolPort-003-820-436 O=c1ccc2c(o1)cc1c(c2)CC(C(O1)(C)C)O O=ccccco6)cccc6)CCCO6)C)C))O InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3 BGXFQDFSVDZUIW-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCCC3 c=O;CO;coc;cOC IMPPAT3_PHYID001276 CID_5318829 Kokusagine kokusagine CID_5318829 CHEMBL491782 ZINC000015222598 COc1c2ccc3c(c2nc2c1cco2)OCO3 COccccccc6ncc%10cco5)))))))OCO5 InChI=1S/C13H9NO4/c1-15-11-7-2-3-9-12(18-6-17-9)10(7)14-13-8(11)4-5-16-13/h2-5H,6H2,1H3 SDPOFOYJCOPMMV-UHFFFAOYSA-N C1CC2CC3CCC4CCCC4C3CC2C1 C1CC2CC3CCC4OCOC4C3NC2O1 c1cc2cc3ccc4c(c3nc2o1)OCO4 cOC;cnc;coc;c1cOCO1 IMPPAT3_PHYID001277 CID_176983 p-Mentha-1,3,8-triene 1,3,8-p-Menthatriene|p-mentha-1,3,8-triene|p-menth-1,3,8-triene|p-mentha-1,3,8 triene|1,3,8-para-menthatriene|1,3,8-p-methatriene|p-1,3,8-menthatriene|p-mentha-1.3.8-triene|1,3,8-p-menthatriene*|menthatriene (1,3,8-p)|p-mentha- 1,3,8-triene|p-menthatriene|p-Mentha-1,3,8-triene CID_176983 CHEBI:89242 ZINC000059585784 CC1=CC=C(CC1)C(=C)C CC=CC=CCC6))C=C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3 XNMPFDIYAMOYRM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C=C(C)C1=CC=C(C)CC1 IMPPAT3_PHYID001278 CID_11467 gamma-Terpineol p-menth-4(8)-en-1-ol|γ-terpineol|gamma-terpineol|gamma-Terpineol CID_11467 CHEBI:81151 ZINC000002034648 5PH9U7XEWS SCHEMBL1356337 MolPort-006-111-949 CC(=C1CCC(CC1)(C)O)C CC=CCCCCC6))C)O)))))C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3 NNRLDGQZIVUQTE-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;CC(=C(C)C)C IMPPAT3_PHYID001279 CID_443160 (+)-alpha-Phellandrene d-alpha-phellandrene|α-d-phellandrene CID_443160 CHEBI:367 ZINC000008418983 E45FS72C5K SCHEMBL22497679 CC1=CC[C@H](C=C1)C(C)C CC=CC[C@H]C=C6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 OGLDWXZKYODSOB-JTQLQIEISA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1 IMPPAT3_PHYID001280 CID_10228 Osthole osthol|osthole|osthole|Osthol|Osthole|ostol|Osthol CID_10228 CHEMBL52229 CHEBI:69832 ZINC000000000566 XH1TI1759C SCHEMBL50436 MolPort-000-881-851 COc1ccc2c(c1CC=C(C)C)oc(=O)cc2 COcccccc6CC=CC)C)))))oc=O)cc6 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 MBRLOUHOWLUMFF-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID001281 CID_42607801 Aervanone aervanone CID_42607801 ZINC000059775368 OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@H]6O))O))O))ccO)cccc6O[C@@H]CC6=O)))cccccc6))O InChI=1S/C21H22O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-6,14-15,17-19,21-24,26-28H,7-8H2/t14-,15+,17-,18-,19+,21-/m0/s1 WSJDTGQWBASAKN-QSKLSLQMSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=C1CC(c2ccccc2)Oc2c1cccc2C1CCCCO1 CO;COC;cO;cOC;cC(=O)C IMPPAT3_PHYID001282 CID_243696 1-Nonacosanol non-acosanol|nonacosanol|Nonacosanol|non-acosanol|1-nonacosanol CID_243696 ZINC000062240772 KE2MXY103L SCHEMBL16265 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3 PKBSGDQYUYBUDY-UHFFFAOYSA-N CO IMPPAT3_PHYID001283 CID_26519 Tetratriacontane tetratriacontane|Tetratriacontane|n-tetratriacontane|Tetratriacontane CID_26519 CHEBI:87443 ZINC000006920424 94UA0738YX SCHEMBL54696 MolPort-003-929-242 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3 GWVDBZWVFGFBCN-UHFFFAOYSA-N IMPPAT3_PHYID001284 CID_5462193 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one kaempferol 3-galactoside(trifolin)|kaempferol and 3-galactoside|kaempferol-3-galactoside CID_5462193 MolPort-019-997-648 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))CCC6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC(C)OC;coc;c=O;cO IMPPAT3_PHYID001285 CID_5366074 Damascenone beta-damascenone|damascenone|beta-damascenone|damascenone|Damascenone|damascenone|Damascenone-beta|Damascenone, β-|β-damascenone|trans- β -damascenone|trans-β -damascenone|trans-β-damascenone|(e)-b-damascenone|β-(e)-damascenone|β-damascenone*|Damascenone CID_5366074 CHEMBL3733030 CHEBI:67251 ZINC000100070359 U66V25TBO0 SCHEMBL80947 MolPort-003-846-126 C/C=C/C(=O)C1=C(C)C=CCC1(C)C C/C=C/C=O)C=CC)C=CCC6C)C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ POIARNZEYGURDG-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C/C=C/C(=O)C1=C(C)C=CCC1 IMPPAT3_PHYID001286 CID_158929 10-Hydroxycanthin-6-one aervine CID_158929 CHEMBL454311 CHEBI:66064 MolPort-039-338-444 Oc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3 Occcccc6)cccncc6n9c=O)cc6 InChI=1S/C14H8N2O2/c17-8-1-3-12-10(7-8)9-5-6-15-11-2-4-13(18)16(12)14(9)11/h1-7,17H FZLISVGXWLVEPB-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 cO;cnc;cn(c)c;c=O IMPPAT3_PHYID001287 CID_15109284 9H-Pyrido[3,4-b]indole-1-propanoic acid, 6-methoxy- aervolanin|aervolanine CID_15109284 COc1ccc2c(c1)c1ccnc(c1[nH]2)CCC(=O)O COcccccc6)cccncc6[nH]9))CCC=O)O InChI=1S/C15H14N2O3/c1-20-9-2-3-12-11(8-9)10-6-7-16-13(15(10)17-12)4-5-14(18)19/h2-3,6-8,17H,4-5H2,1H3,(H,18,19) RNKBBUNNBVNHHJ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;cnc;c[nH]c;CC(=O)O IMPPAT3_PHYID001288 CID_15109283 Ervoside aervoside CID_15109283 ZINC000034468951 OC[C@H]1O[C@@H](Oc2ccc3c(c2)c2ccnc4c2n3c(=O)cc4)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)cccncc6n9c=O)cc6))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-3-13-11(7-9)10-5-6-21-12-2-4-15(24)22(13)16(10)12/h1-7,14,17-20,23,25-27H,8H2/t14-,17-,18+,19-,20-/m1/s1 MZSAQIYKZGAUDD-LWUBGYQZSA-N CC1CCC2CCCC3C4CC(CC5CCCCC5)CCC4C1C23 OC1CCC2NCCC3C4CC(OC5CCCCO5)CCC4N1C23 O=c1ccc2nccc3c4cc(OC5CCCCO5)ccc4n1c23 CO;cO[C@@H](C)OC;cnc;cn(c)c;c=O IMPPAT3_PHYID001289 CID_97176 Canthin-6-one canthin-6-one|canthin-6-one CID_97176 CHEMBL156897 CHEBI:3363 ZINC000000898052 3FK17S759N SCHEMBL1515412 MolPort-000-165-436 O=c1ccc2c3n1c1ccccc1c3ccn2 O=cccccn6cccccc6c9ccn%13 InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H ZERVJPYNQLONEK-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 c=O;cnc;cn(c)c IMPPAT3_PHYID001290 CID_5280537 Moupinamide feruloylthyramine|feruloyltyramine|feruloyltyramines|moupinamide|n-feruloyltyramine|n-trans-feruloyl tyramine|n-trans-feruloyltyramine|Moupinamide|Feruloyltyramine|Feruloyltyramine, N-trans|Feruloyltyramine, N-trans-|n-trans- feruloyl tyramine CID_5280537 CHEMBL206555 CHEBI:17818 ZINC000000901461 SCHEMBL1675910 MolPort-001-740-847 COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ NPNNKDMSXVRADT-WEVVVXLNSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 cOC;c/C=C/C(=O)NC;cO IMPPAT3_PHYID001291 CID_5489389 Typhaneoside aervitrin CID_5489389 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10OCO[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34?/m0/s1 POMAQDQEVHXLGT-QQVXUORWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;cOC(C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID001292 CID_6437330 Stigmasterol acetate stigmasteryl acetate|Stigmasteryl acetate|stigmasterol acetate|Stigmasterol acetate CID_6437330 CHEBI:69434 ZINC000008952455 P5M1K7SCX9 SCHEMBL168224 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 IZEUIYYDWBKERE-ZRODXFKISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C/C;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID001293 CID_158928 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 10-methoxy- 10-methoxycanthin-6-one(methylaervin) CID_158928 CHEMBL454057 ZINC000013282481 SCHEMBL12762822 COc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3 COcccccc6)cccncc6n9c=O)cc6 InChI=1S/C15H10N2O2/c1-19-9-2-4-13-11(8-9)10-6-7-16-12-3-5-14(18)17(13)15(10)12/h2-8H,1H3 FDBMONUDUKGKGY-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 c=O;cOC;cnc;cn(c)c IMPPAT3_PHYID001294 CID_5320863 Quercetin-3-D-xyloside reynoutrin|Reynoutrin CID_5320863 Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))OCOC[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1 PZZRDJXEMZMZFD-DUYPVGENSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cOC(C)OC;CO IMPPAT3_PHYID001295 CID_185465 Theasapogenol B theasapogenol b|barringtogenol c|r2-barrigenol(barringtogenol c) CID_185465 CHEMBL487606 CHEBI:2994 ZINC000008234233 EXS7QH1WV9 SCHEMBL1049164 OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 AYDKOFQQBHRXEW-AAUPIIFFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID001296 CID_4555259 Aescin aescin CID_4555259 Molport-044-193-492 OCC1OC(OC2C(OC(C(C2O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)C(C2OC(=O)C)OC(=O)C(=CC)C)CO)O)C)C)C(C(C1O)O)O OCCOCOCCOCCC6O))OCOCCO))CCC6O))O))O)))))))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OC=O)C))))OC=O)C=CC))C))))))))CO)))O))))))))C)))))C)))))))))CCC6O))O))O InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70) AXNVHPCVMSNXNP-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;COC(C)OC;CC(=O)O;CC=C(C)C;COC(C)=O;CC=C(C)C(=O)OC IMPPAT3_PHYID001297 CID_44559628 [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate hippocaesculin CID_44559628 CHEMBL502209 ZINC000049889124 C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)[C@H](O)[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)/C C/C=C\C=O)O[C@H][C@H]OC=O)/C=C/C))/C))))CC)C)C[C@@H][C@@]6CO))[C@H]O)[C@H]O)[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))))))))/C InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12+,23-13-/t25-,26-,27+,28-,29-,30+,31-,32-,37-,38+,39-,40-/m0/s1 FWXLVXABZRYLST-XUOZYSPWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 C/C=C(/C)C(=O)OC;C/C=C(\C)C(=O)OC;CO;CC=C(C)C IMPPAT3_PHYID001298 CID_5490064 Avicularin avicularin|avicularin|avicularoside|polystachoside|quercetin-3-alpha-l-arabinofuranoside|quercetin-3-o-alpha-l-arabinoside|Polystachoside|Quercetin-3-o-alpha-L-arabinoside CID_5490064 CHEMBL471282 CHEBI:65460 ZINC000028540146 SCHEMBL151758 MolPort-021-804-572 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1 BDCDNTVZSILEOY-UXYNSRGZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID001299 CHEMSPIDER_4478816 Quercetin-3-alpha-l-rhamnofuranoside Quercetin-3-alpha-L-rhamnofuranoside Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(O)C)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@@H][C@H][C@H]5O))O))CO)C)))))))cccccc6)O))O InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7?,16-,17+,18+,21-/m0/s1 OEKUVLQNKPXSOY-XCWXPERASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID001300 CID_10211337 Quercetin 3-diglucoside quercetin-3-diglucoside|Quercetin-3-diglucoside CID_10211337 CHEMBL3103833 ZINC000150594725 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14-,15-,17-,19+,20-,21-,22-,24-,26+,27+/m1/s1 UTECWQIXBMWRRR-QXHWVZJPSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID001301 CID_5282149 Trifolin kaempferol-3-o-galactoside|trifolin|trifolioside CID_5282149 CHEMBL453290 CHEBI:31742 ZINC000004654800 SCHEMBL572365 MolPort-001-740-666 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-DTGCRPNFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID001302 CID_6438157 trans-2-Icosenoic acid eicosenoic|eicosenoic acid|eicosenoic-acid CID_6438157 CHEMBL4282100 CHEBI:79014 ZINC000032787454 SCHEMBL20072 MolPort-009-019-066 CCCCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCCC/C=C/C=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+ FIKTURVKRGQNQD-VHEBQXMUSA-N C/C=C/C(=O)O IMPPAT3_PHYID001303 CID_12313974 Parkeol parkeol CID_12313974 CHEBI:63460 ZINC000006416346 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 MLVSYGCURCOSKP-FXCPCPCLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID001304 CID_7895 2-Pentanone 2-pentanone|pentan-2-one|diacetyl and/or 2-pentanone CID_7895 CHEMBL45345 CHEBI:16472 ZINC000000901192 I97392I10V SCHEMBL10577 MolPort-001-783-786 CCCC(=O)C CCCC=O)C InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 XNLICIUVMPYHGG-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID001305 CID_11552 3-Methylbutanal 3-methyl-butanal|3-methylbutanal|isovaleraldehyde|3-methylbutanal|isovaleraldehyde|3-methylbutanal|Isovaleraldehyde|3-methyl!butanal|3-methylbutanal (= isovaleraldehyde)|isovaleraldehyde (3-methylbutanal)|3-methyibutanai|3-methyl butanal (=isovaleraldehyde)|Isovaleraldehyde CID_11552 CHEMBL18360 CHEBI:16638 ZINC000000896832 69931RWI96 SCHEMBL16240 MolPort-001-787-528 O=CCC(C)C O=CCCC)C InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 YGHRJJRRZDOVPD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001306 CID_7966 Cyclohexanol cyclohexanol|Cyclohexanol|cyclohexyl alcohol CID_7966 CHEMBL32010 CHEBI:18099 ZINC000001532765 8E7S519M3P SCHEMBL5545 MolPort-001-783-729 OC1CCCCC1 OCCCCCC6 InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 HPXRVTGHNJAIIH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID001307 CID_11419 2-Methylcyclohexanone 2-methylcyclohexanone CID_11419 CHEMBL1946183 56E8224ZFJ SCHEMBL20714 MolPort-001-781-872 CC1CCCCC1=O CCCCCCC6=O InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 LFSAPCRASZRSKS-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID001308 CID_11747 2,3-Pentanedione 2,3-pentanedione|pentane-2,3-dione CID_11747 CHEMBL192809 CHEBI:52774 ZINC000001683666 K4WBE45SCM SCHEMBL106990 MolPort-003-928-409 CCC(=O)C(=O)C CCC=O)C=O)C InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 TZMFJUDUGYTVRY-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID001309 CID_7708 Benzyl formate benzyl formate CID_7708 CHEBI:3057 ZINC000001530244 79GJF97O0Y SCHEMBL503 MolPort-001-793-270 O=COCc1ccccc1 O=COCcccccc6 InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 UYWQUFXKFGHYNT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC=O IMPPAT3_PHYID001310 CID_10976 2-Heptanol 2-heptanol|heptan-2-ol|2-heptanol|2-Heptanol|2-Heptanol CID_10976 CHEMBL449522 CHEBI:88815 E12FIG07JK SCHEMBL22896 MolPort-001-759-307 CCCCCC(O)C CCCCCCO)C InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 CETWDUZRCINIHU-UHFFFAOYSA-N CO IMPPAT3_PHYID001311 CID_20083 2-Octanol 2-octanol|2-octanol|octan-2-ol|2-Octanol CID_20083 CHEMBL510068 CHEBI:37869 66B0DD5E40 SCHEMBL23502 MolPort-001-779-759 CCCCCCC(O)C CCCCCCCO)C InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 SJWFXCIHNDVPSH-UHFFFAOYSA-N CO IMPPAT3_PHYID001312 CID_5283335 2-Nonenal (e)-2-nonenal|2-nonenal|trans-2-nonenal|2-nonenal|(e)-non-2-enal|trans-2- nonenal|( e )-non-2-enal|(e)-2- nonenal|(e)-2-nonenai|2-nonenal,|nonen-1-al <2e->|2-Nonenal CID_5283335 CHEMBL450072 CHEBI:142592 ZINC000001571215 8VEO649985 SCHEMBL102464 MolPort-001-792-108 CCCCCC/C=C/C=O CCCCCC/C=C/C=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ BSAIUMLZVGUGKX-BQYQJAHWSA-N C/C=C/C=O IMPPAT3_PHYID001313 CID_7302 gamma-Butyrolactone γ-butyrolactone|butyrolactone, gamma|gamma-butyrolactone|gamma-Butyrolactone CID_7302 CHEMBL95681 CHEBI:42639 ZINC000004658567 OL659KIY4X SCHEMBL13481 O=C1CCCO1 O=CCCCO5 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 YEJRWHAVMIAJKC-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID001314 CID_24354 Tetrahydro-2-furancarboxaldehyde tetahydrofurfural CID_24354 SCHEMBL21145 MolPort-001-794-251 O=CC1CCCO1 O=CCCCCO5 InChI=1S/C5H8O2/c6-4-5-2-1-3-7-5/h4-5H,1-3H2 BBNYLDSWVXSNOQ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 CC=O;COC IMPPAT3_PHYID001315 CID_1183 Vanillin 4-hydroxy-3-methoxybenzaldehyde|vanillic aldehyde|vanillin|vanillin|Vanillic aldehyde|Vanillin|vanillin*|vanillin⁄ CID_1183 CHEMBL13883 CHEBI:18346 ZINC000002567933 CHI530446X SCHEMBL1213 MolPort-000-165-443 COc1cc(C=O)ccc1O COcccC=O))ccc6O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC=O IMPPAT3_PHYID001316 CID_5352845 trans-2-Dodecen-1-ol 2-Dodecenol|2e-dodecen-ol|trans-2-Dodecen-1-ol CID_5352845 CHEMBL2228468 ZINC000002560461 SCHEMBL294780 CCCCCCCCC/C=C/CO CCCCCCCCC/C=C/CO InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+ MLRYPOCSLBIUHY-ZHACJKMWSA-N C/C=C/C;CO IMPPAT3_PHYID001317 CID_124025 Proanthocyanidin A2 proanthocyanidin a₂|proanthocyanidin a-2|procyanidin a2 CID_124025 CHEMBL286933 CHEBI:28472 ZINC000004098619 UQN6668Q4R SCHEMBL981582 MolPort-046-426-712 Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@][C@@H][C@H]6ccO6)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 NSEWTSAADLNHNH-LSBOWGMISA-N C1CCC(C2CCC3CCC4CC5(C6CCCCC6)CC6CCCCC6C(C5)C4C3C2)CC1 C1CCC(C2CCC3CCC4OC5(C6CCCCC6)CC(C6CCCCC6O5)C4C3O2)CC1 c1ccc(C2CCc3ccc4c(c3O2)C2CC(c3ccccc3)(Oc3ccccc32)O4)cc1 cO;CO;cO[C@](c)(C)Oc;cOC IMPPAT3_PHYID001318 CID_169853 Procyanidin C1 procyanidin c1|proanthocyanidin c-1|proanthocyanidins c-1 CID_169853 CHEMBL290632 CHEBI:75643 ZINC000096095372 33516LCW4F SCHEMBL678609 MolPort-046-426-713 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))cccccc6)O))O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 MOJZMWJRUKIQGL-XILRTYJMSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC45)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6CCC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID001319 CID_122361323 beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))- aesculuside b CID_122361323 OCC1OC(OC2[C@@H](O[C@@H](C([C@@H]2O)OC2OC(CO)[C@H](C([C@H]2O)O)O)C(=O)O)OC2CCC3([C@H]([C@@]2(C)CO)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2O)O)CO)O)C)C)[C@@H](C([C@@H]1O)O)O OCCOCOC[C@@H]O[C@@H]C[C@@H]6O))OCOCCO))[C@H]C[C@H]6O))O))O)))))))C=O)O))))OCCCC[C@H][C@@]6C)CO)))CCC[C@@H]6CC=C[C@@]6C)C[C@H]CC6CCC)C)C[C@@H]6O))O)))))CO)))O))))))))C)))))C)))))))))[C@@H]C[C@@H]6O))O))O InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20?,21?,22?,23-,24-,25-,26?,27-,28-,29?,30?,31-,32-,33+,34?,35?,36+,37?,38+,40?,41?,42-,44?,45-,46?,47-,48?/m1/s1 TWYGNCHWUKMUKE-RRVIALJDSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CO[C@@H](C)OC;COC(C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID001320 CID_5281417 Esculin aesculin|esculin CID_5281417 CHEMBL482581 CHEBI:4853 ZINC000003860441 1Y1L18LQAF SCHEMBL2893 MolPort-001-683-942 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc=O)oc6cc%10O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1 OC1CCC2CC(OC3CCCCO3)CCC2O1 O=c1ccc2cc(OC3CCCCO3)ccc2o1 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID001321 CID_26397 Ethyl heptadecanoate ethyl heptadecanoate|Ethyl heptadecanoate CID_26397 ZINC000070454038 SCHEMBL346642 MolPort-006-120-780 CCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3 KNXMUFRWYNVISA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001322 CID_54003728 Ethyl octadec-2-enoate "ethyl octadecenoate|Ethyl octadecenoate|ethyl octadecenoate""" CID_54003728 CCCCCCCCCCCCCCCC=CC(=O)OCC CCCCCCCCCCCCCCCC=CC=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-17H2,1-2H3 KNJVPYFJAJRUJF-UHFFFAOYSA-N CC=CC(=O)OC IMPPAT3_PHYID001323 CID_15609 Methyl heptadecanoate methyl heptadecanoate|Methyl heptadecanoate|methyl ester of heptadecanoic acid CID_15609 CHEBI:136920 ZINC000062238196 41PZK7H0KL SCHEMBL346760 MolPort-003-929-228 CCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCC=O)OC InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3 HUEBIMLTDXKIPR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001324 CID_5370350 Methyl octadecenoate methyl octadecenoate|Methyl octadecenoate CID_5370350 ZINC000086020505 SCHEMBL864033 CCCCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCCCC/C=C/C=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h17-18H,3-16H2,1-2H3/b18-17+ CYUVJOWXJUNPHY-ISLYRVAYSA-N C/C=C/C(=O)OC IMPPAT3_PHYID001325 CID_15560300 Protoescigenin protoaescigenin|Protoaescigenin CID_15560300 5G1E3059EV SCHEMBL1050527 OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1 VKJLHZZPVLQJKG-JAGYOTNFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID001326 CID_15558431 Aescigenin aescigenin CID_15558431 SCHEMBL5094371 OC[C@]12[C@@H]3O[C@H]([C@@H]1O)C(C[C@H]2C1=CC[C@H]2[C@@]([C@@]1(C3)C)(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)O)(C)C OC[C@][C@@H]O[C@H][C@@H]5O))CC[C@H]7C=CC[C@H][C@@][C@@]6C%13)C))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O)))))))))))))))C)C InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1 LNFFTNDQZFXWHS-OTRNTIHZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCC4CC(CC12)C3C4 C1CCC2C(C1)CCC1C2CCC2C3CCC4CC3C(CC12)O4 C1=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C2C1)O4 CO;COC;CC=C(C)C IMPPAT3_PHYID001327 CID_442793 Gingerol 6-gingerol|(+)-6-gingerol|[6]-gingerol|gingerol|[6]-gingerol|Gingerol|Gingerol,(6)-|Gingerol,6-|geijerol CID_442793 CHEMBL402978 CHEBI:10136 ZINC000001531846 925QK2Z900 SCHEMBL32102 MolPort-006-822-484 CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 NLDDIKRKFXEWBK-AWEZNQCLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID001328 CID_94378 Paradol 6-paradol|paradol|[6]-paradol CID_94378 CHEMBL2071440 CHEBI:10137 ZINC000001531857 BO24ID7E9U SCHEMBL971599 MolPort-001-741-446 CCCCCCCC(=O)CCc1ccc(c(c1)OC)O CCCCCCCC=O)CCcccccc6)OC)))O InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 CZNLTCTYLMYLHL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID001329 CID_638024 Piperine piperine|Piperine|piperin CID_638024 CHEMBL43185 CHEBI:28821 ZINC000001529772 U71XL721QK SCHEMBL94058 MolPort-001-759-210 O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C/C=C/cccccc6)OCO5 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ MXXWOMGUGJBKIW-YPCIICBESA-N CC(CCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 c/C=C/C=C/C(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID001330 CID_5281794 Shogaol [6]-shogaol|6-shogaol|shogaol|[6]-shogaol|Shogaol|shogaols|shogaol,(6)- CID_5281794 CHEMBL25948 CHEBI:10138 ZINC000001531865 83DNB5FIRF SCHEMBL49054 MolPort-001-741-445 CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O CCCCC/C=C/C=O)CCcccccc6)OC)))O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ OQWKEEOHDMUXEO-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C(C)=O;cOC;cO IMPPAT3_PHYID001331 CID_31211 Zingerone vanillylacetone|zingerone|Zingerone CID_31211 CHEMBL25894 CHEBI:68657 ZINC000000526834 4MMW850892 SCHEMBL119051 MolPort-002-507-485 COc1cc(CCC(=O)C)ccc1O COcccCCC=O)C))))ccc6O InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 OJYLAHXKWMRDGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID001332 CID_11472344 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one 7-gingerol|Gingerol, 7- CID_11472344 CHEMBL4105135 SCHEMBL20668179 CCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O CCCCCCCCC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3 BJUICGMKNZDPOT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID001333 CID_13733135 [7]-Paradol 7-paradol CID_13733135 CHEMBL431200 CHEBI:174779 ZINC000038157245 SCHEMBL4883880 CCCCCCCCC(=O)CCc1ccc(c(c1)OC)O CCCCCCCCC=O)CCcccccc6)OC)))O InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 CNKCFVAEACZBPL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID001334 CID_168114 (8)-Gingerol [8]-gingerol|8-gingerol|Gingero1,8-|Gingerol,(8)|[8]-gingerol|gingerol,(8)- CID_168114 CHEMBL1095671 CHEBI:81133 ZINC000001537498 LB0IJB138K SCHEMBL16488703 MolPort-008-155-945 CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCCCCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 BCIWKKMTBRYQJU-INIZCTEOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID001335 CID_213821 1-(4-Hydroxy-3-methoxyphenyl)dodecan-3-one 8-paradol CID_213821 CHEMBL4075383 CHEBI:174936 SCHEMBL4877010 CCCCCCCCCC(=O)CCc1ccc(c(c1)OC)O CCCCCCCCCC=O)CCcccccc6)OC)))O InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3 TYQRTQZWHUXDLG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID001336 CID_8051 2-Heptanone methyl-n-amyl ketone|2-heptanal|2-heptanone|methyl amyl ketone|methyl-n-amylketone|2-heptanone|heptan-2-one CID_8051 CHEMBL18893 CHEBI:5672 ZINC000001531087 89VVP1B008 SCHEMBL29364 MolPort-001-759-309 CCCCCC(=O)C CCCCCC=O)C InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 CATSNJVOTSVZJV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID001337 CID_80018 1-Methylhexyl acetate 2-heptyl-acetate|2-heptyl acetate|2-heptanol acetate|1-methylhexyl acetate CID_80018 SCHEMBL1301645 CCCCCC(OC(=O)C)C CCCCCCOC=O)C)))C InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3 VJYWBLDDQZIGJI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001338 CID_6427110 (E)-4,8-Dimethyl-1,3,7-nonatriene e-4,8-dimethyl-1,3,7-nonatriene|e-48-dimethyl-137-nonatriene|(e)-4,8-dimethyl-1,3,7-nonatriene|(3e)-4,8-dimethylnona-1,3,7-triene|(e)-4,8 dimethyl-1,3,7-nonatriene|4,8 dimethylnona-1,3,7-triene|4,8-dimethyl-1,3,7-nonatriene|4,8-dimethyl-1,3,7nonatriene|(E)-4,8-Dimethyl-1,3,7-nonatriene CID_6427110 CHEBI:60158 ZINC000055169533 SCHEMBL2146239 C=C/C=C(/CCC=C(C)C)\C C=C/C=C/CCC=CC)C)))))\C InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ LUKZREJJLWEWQM-YRNVUSSQSA-N C=C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID001339 CID_527087 alpha-Phellandrene epoxide α-phellandrene epoxide CID_527087 CC(C1C=CC2(C(C1)O2)C)C CCCC=CCCC6)O3))C)))))C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3 YYOYQZIEGSUHQG-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1=CC2OC2CC1 CC12C=CCCC1O2 IMPPAT3_PHYID001340 CID_94579 Isopulegyl acetate isopulegyl acetate|iso-isopulegol acetate|iso-pulegyl acetate|iso(iso)pulegyl acetate|isopulegol acetate CID_94579 CHEMBL3120645 CHEBI:172063 ZINC000001320177 R3C4VQ5WQM SCHEMBL560313 C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(=C)C C[C@@H]CC[C@H][C@@H]C6)OC=O)C))))C=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1 HLHIVJRLODSUCI-ADEWGFFLSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)OC;C=C(C)C IMPPAT3_PHYID001341 CID_162952 Gingerdione [6]-gingerdione|gingerdione|[6]-gingerdione|Gingerdione|Gingerdione,(6)-|Gingerdione,6- CID_162952 CHEMBL2071439 CHEBI:10135 L2L6JCL6YY SCHEMBL13469402 CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O CCCCCC=O)CC=O)CCcccccc6)OC)))O InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3 KMNVXQHNIWUUSE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID001342 CID_5318734 (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol juniper camphor|juniper camphor|Juniper camphor|juniper camphor c|junipercamphor CID_5318734 SCHEMBL16567847 CC(=C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C CC=CCC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C)))))C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13-,14-,15-/m1/s1 STRABSCAWZINIF-RBSFLKMASA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC(=C(C)C)C;CO IMPPAT3_PHYID001343 CID_101417891 (+)-Humulenol I humulenol-i|humulenol i CID_101417891 C/C/1=C/CCC(=C)C(CC(/C=C\C1)(C)C)O C/C=C/CCC=C)CCC/C=C\C\%11)))C)C)))O InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7- NMGJCQNNUTYSJJ-XDPIJNQUSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1CCC=CCC=CCCC1 C/C=C(/C)C;C=C(C)C;C/C=C\C;CO IMPPAT3_PHYID001344 CID_527418 Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)- caryophylla-2(12),6(13)-dien-5α-ol (= caryophylladienol ii)|caryophylladienol ii|caryophylladienol ii|caryophylladienol-ii|caryophylla-2(12),6(13)-dien-5 α-ol (=caryophylladienol–ii)|caryophylla-2(12),6(13)-dien-5α-ol (=caryophylladienol-ii)|caryophylla-3(15),7(14)-dien-6-ol|caryophylla-4(12),8(13)-dien-5-alpha-ol|Caryophylla-3(15),7(14)-dien-6-ol CID_527418 SCHEMBL11307470 OC1CCC(=C)C2C(CCC1=C)C(C2)(C)C OCCCC=C)CCCCC9=C))))CC4)C)C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3 CIIYOYPOMGIECX-UHFFFAOYSA-N CC1CCCC(C)C2CCC2CC1 CC1CCCC(C)C2CCC2CC1 C=C1CCCC(=C)C2CCC2CC1 CO;C=C(C)C IMPPAT3_PHYID001345 CID_3026 Dibutyl phthalate dibutyl phthalate|di-n-butyl phthalate|butyl phthalate|dibutyl phthalateb|dibutyl phthalate|dibutylphthalate|buthyl phthalate|dibutvl dhthalate|dibutyl phthalate18.84|n-butyl phthalate|Dibutyl Phthalate CID_3026 CHEMBL272485 CHEBI:34687 ZINC000001693431 2286E5R2KE SCHEMBL24051 MolPort-003-665-474 CCCCOC(=O)c1ccccc1C(=O)OCCCC CCCCOC=O)cccccc6C=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 DOIRQSBPFJWKBE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID001346 CID_5320644 Podocarpusflavone A podocarpusflavone a|Podocarpusflavone A|podocarpusflavone-a|mono-o-methylamentoflavone CID_5320644 CHEMBL220745 ZINC000043552595 MolPort-003-804-015 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6))ccc=O)cco6)cccc6O)))O))cccccc6O))))ccc=O)cco6)cccc6O)))O InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3 RBTRUVNXLDXHBJ-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID001347 CID_94162 Sugiol sugiol|Sugiol|sugiol CID_94162 CHEMBL195296 CHEBI:138961 ZINC000001711825 SCHEMBL1086916 MolPort-019-936-838 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C O=CC[C@H]CC)C)CCC[C@@]6cc%10ccCC)C))cc6)O))))))C InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 IPEHJNRNYPOFII-AZUAARDMSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID001348 CID_92783 Totarol totarol|(+)totarol CID_92783 CHEMBL487602 CHEBI:69241 ZINC000001872131 67NH2854WW SCHEMBL285501 MolPort-003-936-051 CC(c1c(O)ccc2c1CC[C@@H]1[C@]2(C)CCCC1(C)C)C CCccO)cccc6CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1 ZRVDANDJSTYELM-FXAWDEMLSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cO IMPPAT3_PHYID001349 CID_5281600 Amentoflavone amentoflavone|amentaflavone|amentoflavone|Amentoflavone CID_5281600 CHEMBL63354 CHEBI:2631 ZINC000003984030 9I1VC79L77 SCHEMBL312563 MolPort-001-741-078 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O Occcccc6))ccc=O)cco6)cccc6O)))O))cccccc6O))))ccc=O)cco6)cccc6O)))O InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H YUSWMAULDXZHPY-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001350 CID_5318569 Isoginkgetin isoginkgetin|Isoginkgetin|ginkgetin, iso CID_5318569 CHEMBL1208903 CHEBI:79087 ZINC000003197535 SCHEMBL22459983 MolPort-003-665-806 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6))ccc=O)cco6)cccc6O)))O))cccccc6OC)))))ccc=O)cco6)cccc6O)))O InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3 HUOOMAOYXQFIDQ-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 c=O;cOC;coc;cO IMPPAT3_PHYID001351 CID_9894522 8-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one kayaflavone|Kayaflavone CID_9894522 CHEMBL453479 ZINC000003204049 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6))ccc=O)cco6)cccc6O)))OC)))cccccc6OC)))))ccc=O)cco6)cccc6O)))O InChI=1S/C33H24O10/c1-39-19-7-4-16(5-8-19)26-14-23(37)32-24(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-25(20)40-2)27-13-22(36)31-21(35)11-18(34)12-29(31)42-27/h4-15,34-35,38H,1-3H3 RROKRDUARFDCDH-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID001352 CID_99535 Podolide podolide CID_99535 CHEMBL465652 CHEBI:8279 ZINC000004097939 O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C O=CO[C@H]CC)C))[C@]C=C6)[C@@]C)CC=C[C@][C@@H]6[C@@H][C@H]%10O%11))OC5=O)))))C InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1 NGMZHPQMBVXJMC-DXNUVPBBSA-N CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1 OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1 O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1 CC1=CC(=O)OC[C@]12O[C@@H]2C;CC=CC;COC(=O)C IMPPAT3_PHYID001353 CID_5481882 Kaempferol 3-O-arabinoside kaempferol-3-arabinoside|kaempferol and its 3-arabinoside CID_5481882 CHEMBL518420 CHEBI:136619 ZINC000031155769 SCHEMBL1279116 MolPort-001-740-449 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1 RNVUDWOQYYWXBJ-IEGSVRCHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID001354 CID_5481224 Guaijaverin guaijaverin|guajavarin|quercetin-3-arabinopyranoside|quercetin-3-arabinoside|Quercetin-3-arabinoside|Guajavarin|quercetin-3-arabinoside CID_5481224 CHEMBL464507 ZINC000006569127 SCHEMBL3635416 MolPort-001-740-448 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 PZZRDJXEMZMZFD-IEGSVRCHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID001355 CID_3083608 Yuccagenin yuccagenin|Yuccagenin CID_3083608 ZINC000038140885 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 ORXKASWXOVPKDV-UBWBUNFISA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID001356 CID_15558507 Agapanthagenin agapanthagenin CID_15558507 ZINC000135635630 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@]3([C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O))))O))))))C InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-22(32-27)11-19-17-6-9-26(30)13-21(29)20(28)12-25(26,4)18(17)7-8-24(19,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 IWRHKMTUIIDCDO-FHSZOFNGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001357 CID_11778225 Octadecatetraenoic acid octadecatetraenoic acid CID_11778225 ZINC000113195230 SCHEMBL138337 CCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O CCCCCCCCC/C=C/C=C/C=C/C=C/C=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-17H,2-9H2,1H3,(H,19,20)/b11-10+,13-12+,15-14+,17-16+ LGHXTTIAZFVCCU-SSVNFBSYSA-N C/C=C/C=C/C=C/C=C/C(=O)O IMPPAT3_PHYID001358 CID_6710641 (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid piscidic acid CID_6710641 CHEMBL3039078 OC(=O)[C@@H]([C@](C(=O)O)(Cc1ccc(cc1)O)O)O OC=O)[C@@H][C@]C=O)O))Ccccccc6))O))))))O))O InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1 TUODPMGCCJSJRH-KWQFWETISA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO;CO IMPPAT3_PHYID001359 CID_91453 Hecogenin hecogenin CID_91453 CHEMBL3185544 CHEBI:5633 ZINC000008234224 3XP44JJ79F SCHEMBL329538 MolPort-004-956-453 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 QOLRLLFJMZLYQJ-LOBDNJQFSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID001360 CID_12303065 Chlorogenin chlorogenin|chlorogenin CID_12303065 CHEMBL2047364 ZINC000084668707 K8Z178V1DG SCHEMBL330411 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 PZNPHSFXILSZTM-JUGSJECZSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001361 CID_12305426 Kammogenin kammogenin|Kammogenin CID_12305426 ZINC000095912611 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2=O)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10=O))))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 VSDHOXTXGGJBPB-CIKVEIHBSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3=CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC=C(C)C;CC(=O)C;CO IMPPAT3_PHYID001362 CID_12304433 Neotigogenin 25beta-tigogenin|25β-tigogenin|tigogenin, neo|neotigogenin CID_12304433 CHEMBL3808706 CHEBI:80752 ZINC000030731556 SCHEMBL15335258 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-PUHUBZITSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001363 CID_99516 Tigogenin tigogenin CID_99516 CHEMBL43871 CHEBI:9595 ZINC000008234227 4SMU15RR44 SCHEMBL330309 MolPort-006-110-229 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 GMBQZIIUCVWOCD-MFRNJXNGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001364 CID_42608105 Agamanone agamanone CID_42608105 CHEBI:175614 SCHEMBL4218782 COc1c(O)cc2c(c1O)C(=O)CC(O2)c1cc(OC)c2c(c1)OCO2 COccO)cccc6O))C=O)CCO6)cccOC))ccc6)OCO5 InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3 OPMVFPLFBRWXER-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 cOC;cO;cC(=O)C;c1cOCO1 IMPPAT3_PHYID001365 CID_13908814 Tetratriacontyl hexadecanoate tetratriacontyl hexadecanoate|Tetratriacontyl hexadecanoate|tetratriacontanyl palmitate CID_13908814 SCHEMBL1042062 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCC InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 RXRMVTCLUMJEEX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001366 CID_3041805 Agavasaponin H agavoside h|agavasaponin h CID_3041805 OCC1OC(OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))O InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3 UUFUBRZQDOOECH-UHFFFAOYSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCC(CC7CCCCC7)C6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 CO;COC(OC)C;CC(=O)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID001367 CID_441876 Agavoside A agavoside a CID_441876 CHEBI:2513 ZINC000008234218 SCHEMBL8743352 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1 NVCUAFIUMZCPGV-RGIGLGGVSA-N CC1CC2C3CCC(CC4CCCCC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@](C)(C)OC;CO[C@@H](C)OC;CC(=O)C IMPPAT3_PHYID001368 CID_101713741 (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one terreside b|agavoside B|agavoside b CID_101713741 ZINC000255284064 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1 YEKZYRCPUZIPAI-FKPXPTAZSA-N CC1CC2C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@](C)(C)OC;CO[C@@H](C)OC;CC(=O)C IMPPAT3_PHYID001369 CID_3041802 Agavasaponin D agavoside d CID_3041802 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3(C2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@]C6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27?,28-,29+,30-,31-,32-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1 OONXKIRGWVQZDH-GQLCFLMWSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID001370 CID_399373 (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one agavoside e|agavoside E CID_399373 CHEMBL1978518 OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)O)O OCCOCO[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3/t21?,22-,23?,24?,25-,26-,27+,28-,29-,30?,31-,32?,33?,34?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62+/m0/s1 HYUWBRLXQLHDHD-SFECIVCUSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;COC(OC)C;CC(=O)C;CO[C@@](C)(C)OC;COC(C)OC IMPPAT3_PHYID001371 CID_85112556 Agavoside F agavoside f|agavoside F CID_85112556 OCC1OC(OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)OC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3 JNWOJVVOILIUQX-UHFFFAOYSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;COC(OC)C;CC(=O)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001372 CID_3041804 Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyloxy)-26-beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)- agavoside g CID_3041804 OCC1OC(OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))O InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-56-47(79)41(73)37(69)23(3)85-56)52(40(72)32(16-64)88-59)93-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3 RYNILKIIIYRQCG-UHFFFAOYSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 CO;COC(OC)C;CC(=O)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID001373 CID_3085146 Agavoside I agavoside i|agavoside I CID_3085146 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CCC2C3CC(=O)[C@]3(C2CC2C3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CCCC6CC=O)[C@]C6CCC5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O))))))))))))O))))))))))))O))O InChI=1S/C74H122O41/c1-23(21-99-64-52(92)48(88)44(84)35(17-75)105-64)10-13-74(98)24(2)40-34(115-74)15-32-30-9-8-28-14-29(11-12-72(28,6)31(30)16-39(80)73(32,40)7)104-68-55(95)49(89)59(37(19-77)107-68)110-69-56(96)50(90)60(38(20-78)108-69)111-71-63(114-65-51(91)43(83)33(79)22-100-65)61(45(85)36(18-76)106-71)112-70-62(113-67-54(94)47(87)42(82)26(4)102-67)57(97)58(27(5)103-70)109-66-53(93)46(86)41(81)25(3)101-66/h23-38,40-71,75-79,81-98H,8-22H2,1-7H3/t23-,24+,25-,26-,27-,28+,29+,30?,31?,32?,33-,34?,35-,36-,37-,38-,40?,41-,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60-,61+,62+,63-,64-,65+,66-,67-,68-,69+,70-,71+,72+,73-,74-/m1/s1 CBAAURVXZXOKCC-LKICMATPSA-N CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;CO[C@@](C)(O)C;CO[C@@H](OC)C;CO[C@H](C)OC IMPPAT3_PHYID001374 CID_441887 Gitogenin gitogenin|Gitogenin CID_441887 CHEMBL1770687 CHEBI:5363 ZINC000008234223 60ZMY8IH51 MolPort-027-835-543 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 FWCXELAAYFYCSR-RYKNUXCGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001375 CID_185639 1-Tetratriacontanol 1-tetratriacontanol|tetratriacontan-1-ol|tetratriacontanol|Tetratriacontanol|sapiol (n-tetratriacontanol) CID_185639 CHEBI:77415 ZINC000062240784 4BV78573LP SCHEMBL16320 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3 OULAJFUGPPVRBK-UHFFFAOYSA-N CO IMPPAT3_PHYID001376 CID_99474 Diosgenin diogenin|diosgenin|nitogenin CID_99474 CHEMBL412437 CHEBI:4629 ZINC000006857614 K49P2K8WLX SCHEMBL83359 MolPort-003-932-544 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 WQLVFSAGQJTQCK-VKROHFNGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID001377 CID_15011079 9-Dehydrohecogenin 9(11)-dehydrohecogenin|Hecogenin, 9-dehydro|δ9(11)-dehydrohecogenin|9-dehydrohecogenin|9,11-dehydrohecogenin CID_15011079 CHEMBL4286279 ZINC000070691824 SCHEMBL17424618 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@](C1=CC2=O)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@]C6=CC%10=O))))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+,26-,27-/m1/s1 YLZUMNXGXFXZNQ-SMCBIBCGSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1C=C2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C=C(C)C;CO IMPPAT3_PHYID001378 CID_10411216 9-Dehydromanogenin 9-dehydromanogenin CID_10411216 ZINC000095910374 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@](C1=CC2=O)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@]C6=CC%10=O))))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15+,16+,17-,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 LXLRCWVAWYFQIU-BOJOXNMBSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1C=C2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C=C(C)C;CO IMPPAT3_PHYID001379 CID_10253011 Manogenin manogenin|Manogenin CID_10253011 ZINC000135672412 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 PBLXVDNSLUFVHF-GENYONHHSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID001380 CID_175951 Cantalasaponin 3 cantalasaponin 3 CID_175951 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1C(O)C(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCCO)CO)CCC6OCOCCO))CCC6O))O))O)))))))O))O InChI=1S/C50H82O22/c1-19-7-12-50(65-17-19)20(2)30-27(72-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)66-47-44(40(63)41(29(16-52)68-47)70-45-38(61)31(54)26(53)18-64-45)69-42-36(59)34(57)35(58)37(60)43(42)71-46-39(62)33(56)32(55)28(15-51)67-46/h19-47,51-63H,5-18H2,1-4H3 FYOUZAVGEYRIAZ-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC;COC IMPPAT3_PHYID001381 CID_101529204 (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol agaveside b CID_101529204 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-51-46(80-50-43(69)40(66)37(63)31(15-56)74-50)45(39(65)32(16-57)75-51)78-52-47(79-49-42(68)36(62)29(60)20-71-49)44(38(64)33(17-58)76-52)77-48-41(67)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21?,22-,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1 OACSKEOLIDHUQF-FTUVSZNYSA-N C1CCC(CC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID001382 CID_195781 3-(alpha-Rhamnopyranopyranosyl-(1-2)-beta-glucopyranosyl-(1-3)-beta-glucopyranosyl-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-2))-beta-glucopyranosyl)-2-hydroxy-5-alpha-spirostane agaveside c CID_195781 OCC1OC(OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C2(O3)CCC(CO2)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)OC1OCC(C(C1O)O)O)O OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCC)CCC6O))OCOCCCC6O))O))O)))))))O InChI=1S/C62H102O31/c1-21-9-12-62(81-19-21)22(2)36-32(93-62)14-28-26-8-7-25-13-31(29(66)15-61(25,6)27(26)10-11-60(28,36)5)84-58-52(92-57-48(79)49(38(69)24(4)83-57)88-54-45(76)39(70)30(67)20-80-54)51(42(73)34(17-64)86-58)90-59-53(91-55-46(77)43(74)37(68)23(3)82-55)50(41(72)35(18-65)87-59)89-56-47(78)44(75)40(71)33(16-63)85-56/h21-59,63-79H,7-20H2,1-6H3 CKIHADOGTATGRK-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)C2)CC1 C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001383 CID_3083320 3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane agaveside d CID_3083320 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C62H102O30/c1-22-9-14-62(80-20-22)23(2)36-32(92-62)16-30-28-8-7-26-15-27(10-12-60(26,5)29(28)11-13-61(30,36)6)83-58-52(91-57-48(78)44(74)49(35(19-65)86-57)87-55-46(76)42(72)37(67)24(3)81-55)51(41(71)33(17-63)84-58)89-59-53(90-56-47(77)43(73)38(68)25(4)82-56)50(40(70)34(18-64)85-59)88-54-45(75)39(69)31(66)21-79-54/h22-59,63-78H,7-21H2,1-6H3 NAQDYYJRPQGJHX-UHFFFAOYSA-N C1CCC(CC2CCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001384 CID_5282938 Phloionolic acid 91018-trihydroxyoctadecanoic acid|9,10, 18-trihydroxyoctadecanoic acid|9,10, 18-trihydroxyoctadecanoic acid CID_5282938 CHEBI:133325 SCHEMBL1134705 MolPort-047-145-711 OCCCCCCCCC(C(CCCCCCCC(=O)O)O)O OCCCCCCCCCCCCCCCCCC=O)O)))))))))O))O InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23) OISFHODBOQNZAG-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID001385 CID_3043894 Agavasaponin C' agavoside C' CID_3043894 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)CCCCO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45?/m0/s1 VGWBUQPQZOSEEG-NNHMZJIGSA-N CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4CC4CCCCC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;COC(C)(C)OC IMPPAT3_PHYID001386 CID_167555 Rockogenin 12-epirockogenin|rockogenin|Rockogenin CID_167555 ZINC000118913798 SCHEMBL8904672 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6C[C@H]%10O))))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 BQNMOLSYHYSCMS-TUUYSWIFSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001387 CID_86733022 (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol;acetate tigogenin acetate CID_86733022 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C.[O-]C(=O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C.[O-]C=O)C InChI=1S/C27H44O3.C2H4O2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4;1-2(3)4/h16-24,28H,5-15H2,1-4H3;1H3,(H,3,4)/p-1/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-;/m1./s1 UBTHUIHBZHFVRW-FCQIFGPTSA-M C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CC(=O)[O-];CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001388 CID_20054922 Gentrogenin gentrogenin|Gentrogenin CID_20054922 ZINC000135851605 143BUS408H SCHEMBL4292594 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-22,24,28H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 UVLDESQWQRMYKD-MOAZMYQBSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3=CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC=C(C)C;CC(=O)C;CO IMPPAT3_PHYID001389 CHEMSPIDER_4478273 Neotigogenone Neotigogenone C[C@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CCC3[C@](C1CC2)(C)CCC(=O)C3)C C[C@H]CCCOC6))OCCC5C))[C@@]CC5)CCCC[C@]C6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1 CIBAPVLFORANSS-RUPSVPAWSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 COC(C)(C)OC;CC(=O)C IMPPAT3_PHYID001390 CID_441900 Yamogenin yamogenin|Yamogenin|(25 r and s)-spirost-5-en-3β-ol CID_441900 CHEMBL400807 CHEBI:10086 ZINC000008234229 M487OD4XW3 SCHEMBL6040875 MolPort-006-665-886 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 WQLVFSAGQJTQCK-CAKNJAFZSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID001391 CID_44149635 Dongnoside A dongnoside a CID_44149635 OC[C@@H]1O[C@@](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@@H]O[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CCCCO6))C))))))))))C)))))))))C)))))[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,23-,24-,25?,26?,27?,28?,29?,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50-,51+,52-,53+,54-,55-,56+,57+,58-,59-,60-,61?,62+/m0/s1 GHMAUSNPKUGEEC-RMJYRNESSA-N C1CCC(CC2CCCCC2CC2C(CC3CCCCC3)C(CC3CCCCC3)CCC2(CC2CCCCC2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2C(OC3CCCCO3)C(OC3CCCCO3)COC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;C[C@@](O[C@H](C)OC)(C)OC;COC(C)(C)OC;CO[C@@H](C)OC;CO[C@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID001392 CID_192451 Dongnoside B dongnoside b CID_192451 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O))))))))))))OCOCCO))CCC6O))O))O)))))))O)))))))O))O InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(48(37(64)31(17-59)77-54)82-52-43(70)39(66)36(63)30(16-58)76-52)83-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3 OFWRPYLODPDMMJ-UHFFFAOYSA-N C1CCC(CC2CCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)OC2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001393 CHEMSPIDER_4475909 Dongnoside D Dongnoside D OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2CC2C3C(C)C3(O2)CC[C@H](CO3)C)C)C)C([C@H]([C@H]1O[C@@H]1O[C@H](CO)C([C@@H](C1O[C@@H]1OCC([C@@H](C1O)O[C@@H]1OCC([C@@H](C1O)O)O)O)O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]CC6)CCCC6CC[C@]C6CCC5CC)CO5)CC[C@H]CO6))C))))))))))C)))))))))C))))))C[C@H][C@H]6O[C@@H]O[C@H]CO))C[C@@H]C6O[C@@H]OCC[C@@H]C6O))O[C@@H]OCC[C@@H]C6O))O))O)))))))O)))))))O[C@@H]O[C@H]CO))C[C@@H]C6O))O))O)))))))O)))))))O))O InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22?,23?,24+,25?,26?,27?,28?,29?,30?,31-,32-,33-,34?,35+,36?,37?,38+,39-,40?,41?,42?,43?,44+,45+,46+,47?,48+,49+,50-,51+,52+,53+,54+,55?/m1/s1 KZEYDXDZMDUSMZ-YXGXWJJMSA-N C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 CO;C[C@H](OC)OC;COC(C)(C)OC;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID001394 CID_129125 Barbourgenin barbourgenin CID_129125 ZINC000095909727 OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C OC[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h16-24,28-29H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 VMVODFKYINXZDT-PUHUBZITSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC IMPPAT3_PHYID001395 CID_52931465 Hongguanggenin hongguanggenin CID_52931465 CC[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O[C@]1(C)OC[C@@H](CC1O)C CC[C@H][C@H]C[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O))))))))))O[C@]C)OC[C@@H]CC6O)))C InChI=1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25?,26-,27-,28+/m1/s1 VBBBEPSYZZJGLL-XIKZFJPTSA-N C1CCC(CC2CC3CCC4C5CCCCC5CCC4C3C2)CC1 C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1 C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1 CO;CO[C@@](C)(OC)C IMPPAT3_PHYID001396 CID_440080 1-Kestose 1-kestotriose|1(f)-beta-fructosyl-sucrose|1-kestose CID_440080 CHEBI:16885 ZINC000008218788 02LN7O412C MolPort-003-938-754 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 VAWYEUIPHLMNNF-OESPXIITSA-N C1CCC(CC2(CCC3CCCC3)CCCC2)CC1 C1CCC(OC2(COC3CCCO3)CCCO2)OC1 C1CCC(OC2(COC3CCCO3)CCCO2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID001397 CID_14282017 Neokestose neokestose CID_14282017 SCHEMBL16144809 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@H]O[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 HQFMTRMPFIZQJF-OESPXIITSA-N C1CCC(CCC2CCCC(CC3CCCC3)C2)C1 C1COC(OCC2CCCC(OC3CCCO3)O2)C1 C1COC(OCC2CCCC(OC3CCCO3)O2)C1 CO;CO[C@@](C)(C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID001398 CID_166775 Nystose fungitetraose|nystose CID_166775 ZINC000085592174 U0MS6Z5RBK SCHEMBL1784416 MolPort-000-773-262 OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO OC[C@H]O[C@][C@H][C@@H]5O))O))OC[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 FLDFNEBHEXLZRX-DLQNOBSRSA-N C1CCC(CC2(CCC3(CCC4CCCC4)CCCC3)CCCC2)CC1 C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1 C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1 CO;CO[C@@](C)(C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID001399 CID_526118 2-Methylpentacosane 2-methylpentacosane|isohexacosane CID_526118 ZINC000103642111 S0NEC7M413 SCHEMBL11225631 CCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C26H54/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)3/h26H,4-25H2,1-3H3 ZRNSSRODJSSVEJ-UHFFFAOYSA-N IMPPAT3_PHYID001400 CID_5459196 Betuletol betuletol CID_5459196 CHEMBL311155 COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC COcccccc6))cocccO)ccc6c=O)c%10O))))O))OC InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3 MSLBFGWANLXSOK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID001401 CID_9805669 Betuletrin betuletrin|eupalitin-3-o-beta-d-galactopyranoside CID_9805669 CHEMBL518337 ZINC000040865690 SCHEMBL5706563 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)OC)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1 FFRYQAOUWMJQCX-LTGKLFRMSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID001402 CID_91885218 (4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione 9-oxo-10,11-dehydroageraphorone|9-oxo-10,11-dehydro-ageraphorone CID_91885218 ZINC000014444998 MolPort-035-706-199 C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1CC(=O)C(=C2)C C[C@@H]CC=O)C=CC)C))[C@@H][C@H]6CC=O)C=C6)C InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m1/s1 RDQAKTSDUZUBQC-USWWRNFRSA-N CC1CCC2C(CCC(C)C2C)C1 CC1C(O)CCC2CC(O)CCC21 C=C1C(=O)CCC2CC(=O)C=CC12 CC(=O)C(=C(C)C)C;CC(=O)C(C)=CC IMPPAT3_PHYID001403 CID_73213927 9-Oxoageraphorone 9-oxoageraphorone|9-oxo-ageraphorone CID_73213927 ZINC000013381583 MolPort-035-706-207 C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C C[C@@H]CC=O)[C@H][C@@H][C@H]6CC=O)C=C6)C))))))CC)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1 CUTPLKRCZNTUMR-ZFVXVEAMSA-N CC1CCC2CC(C)CCC2C1 OC1CCC2CC(O)CCC2C1 O=C1C=CC2CC(=O)CCC2C1 CC(=O)C;CC(=O)C(C)=CC IMPPAT3_PHYID001404 CID_11008 Dotriacontane dotriacontane|n-dotriacontane|dotriacontane (c32)|Dotriacontane CID_11008 CHEBI:36020 ZINC000006920423 7KSV90RN23 SCHEMBL198511 MolPort-003-933-001 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 QHMGJGNTMQDRQA-UHFFFAOYSA-N IMPPAT3_PHYID001405 CID_115250 Taraxasterol taraxasterol CID_115250 CHEBI:9401 ZINC000004027386 64SK2ERN9P SCHEMBL222272 MolPort-027-835-585 C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C=CCC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 XWMMEBCFHUKHEX-ZJJHUPNDSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C(C)C;CO IMPPAT3_PHYID001406 CID_6429037 8,9-Dehydrothymol 89-dehydrothymol|8,9-dehydrothymol CID_6429037 SCHEMBL686122 Cc1ccc(c(c1)O)C(=C)C Ccccccc6)O))C=C)C InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3 IHWFPRKZRRGTTI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=C)C;cO IMPPAT3_PHYID001407 CID_10281 Thymoquinone thymoquinone|Thymoquinone|th ymoquinone CID_10281 CHEMBL1672002 CHEBI:113532 ZINC000000164367 O60IE26NUF SCHEMBL542535 MolPort-001-779-768 CC(C1=CC(=O)C(=CC1=O)C)C CCC=CC=O)C=CC6=O)))C)))))C InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 KEQHJBNSCLWCAE-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=CC(=O)C(C)=CC1=O IMPPAT3_PHYID001408 CID_91747344 exo-Isocamphanyl acetate exo-isocamphanyl acetate CID_91747344 CC(=O)O[C@@H]1C2CCC(C1(C)C)C2 CC=O)O[C@@H]CCCCC6C)C))C5 InChI=1S/C11H18O2/c1-7(12)13-10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3/t8?,9?,10-/m1/s1 AIFCYJPQMNVEEG-UDNWOFFPSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID001409 CID_25202482 Sesquisabinene sesquisabinene|sesquisabinene|Sesquisabinene|Sesquisabinene|Sesquisabinene CID_25202482 CC(=CCCC(C12CCC(=C)C2C1)C)C CC=CCCCCCCC=C)C5C6))))))C)))))C InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 DYUSFBWNOCHOFP-UHFFFAOYSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 CC=C(C)C;C=C(C)C IMPPAT3_PHYID001410 CID_527421 8(9)-Dehydrothymol isobutyrate 8,9-dehydrothymol isobutyrate CID_527421 O=C(C(C)C)Oc1cc(ccc1C)C(=C)C O=CCC)C))Occcccc6C))))C=C)C InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)13(8-12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3 KICUJBIVPALHON-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;cC(=C)C IMPPAT3_PHYID001411 CID_91753509 Amorpha-4,7(11)-diene amorpha-4,7(11)-diene|(1R,4aR,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalene CID_91753509 CC1=C[C@H]2[C@@H](CC1)[C@H](C)CCC2=C(C)C CC=C[C@H][C@@H]CC6))[C@H]C)CCC6=CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14+,15-/m1/s1 YBEONGKDMARZSS-VHDGCEQUSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCC=CC12 CC(=CC)C;CC(C)=C(C)C IMPPAT3_PHYID001412 CID_6429038 Isothymol isobutyrate isothymol isobutyrate CID_6429038 O=C(C(C)C)Oc1ccc(cc1C(C)C)C O=CCC)C))Occcccc6CC)C))))C InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3 PASNZDGKKJGHIH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID001413 CID_6428435 7-epi-cis-Sesquisabinene hydrate cis-sesquisabinene hydrate|sesquisabinene hydrate,cis-|7-epi-cis-sesquisabinene hydrate|(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol CID_6428435 CC(=CCCC([C@]12CC[C@@](C2C1)(C)O)C)C CC=CCCC[C@@]CC[C@@]C5C6))C)O)))))C)))))C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15+/m1/s1 IRDFGGRWKUKANK-CVSAEHQPSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID001414 CID_91747342 Amorpha-4,7-dien-11-ol amorpha-4,7-dien-11-ol CID_91747342 CC1=CC2C(CC1)[C@@H](C)CC=C2C(O)(C)C CC=CCCCC6))[C@@H]C)CC=C6CO)C)C InChI=1S/C15H24O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h8-9,11-13,16H,5-7H2,1-4H3/t11-,12?,13?/m0/s1 NDCHPLODETXAFI-HIFPTAJRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2C=CCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID001415 CID_177040 6-acetyl-2,2-dimethyl-2H-1-benzopyran desmethoxyencecalin|demethoxyencecaline|demethoxyencecalin|desmethoxy-encecalin|encecalin, demethoxy CID_177040 CHEBI:172443 ZINC000005167610 SCHEMBL6648245 MolPort-005-943-234 CC(=O)c1ccc2c(c1)C=CC(O2)(C)C CC=O)cccccc6)C=CCO6)C)C InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 ZAJTXVHECZCXLH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC(C)=O;cC=CC;cOC IMPPAT3_PHYID001416 CID_91895387 4-Cadinen-7-ol amorph-4-en-7-ol CID_91895387 ZINC000014918740 MolPort-035-706-202 CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@@]2(O)C(C)C CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@@]6O)CC)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 MUROKQYXIPVTGD-CBBWQLFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID001417 CID_6429033 (-)-Epi-beta-bisabolol 7-epi-β-bisabolol|(-)-Epi-beta-bisabolol CID_6429033 CC(=CCCC(C1CCC(=C)CC1)(O)C)C CC=CCCCCCCC=C)CC6))))))O)C)))))C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6,14,16H,3,5,7-11H2,1-2,4H3 AOJGKVRVMQAERF-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID001418 CID_6429036 6-Methoxythymol isobutyrate 6-methoxythymol isobutyrate CID_6429036 CCCC(=O)Oc1c(ccc(c1OC)C)C(C)C CCCC=O)Occcccc6OC)))C))))CC)C InChI=1S/C15H22O3/c1-6-7-13(16)18-15-12(10(2)3)9-8-11(4)14(15)17-5/h8-10H,6-7H2,1-5H3 OVEFHMXINPFAGU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cOC(C)=O IMPPAT3_PHYID001419 CID_91747340 Amorpha-4,7(11)-dien-8-one amorpha-4,7(11)-dien-8-one CID_91747340 CC1=CC2C(CC1)[C@H](C)CC(=O)C2=C(C)C CC=CCCCC6))[C@H]C)CC=O)C6=CC)C InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,11-13H,5-6,8H2,1-4H3/t11-,12?,13?/m1/s1 QUSMBBMIOONIAC-PNESKVBLSA-N CC1CCC2CCCCC2C1C CC1C(O)CCC2CCCCC21 C=C1C(=O)CCC2CCC=CC12 CC=C(C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID001420 CID_91747338 Amorph-4-en-3,8-dione amorph-4-en-3,8-dione CID_91747338 C[C@@H]1CC(=O)C([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C C[C@@H]CC=O)C[C@@H][C@H]6CC=O)C=C6)C))))))CC)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15?/m1/s1 CUTPLKRCZNTUMR-MBNMGENJSA-N CC1CCC2CC(C)CCC2C1 OC1CCC2CC(O)CCC2C1 O=C1C=CC2CC(=O)CCC2C1 CC(=O)C;CC(=O)C(C)=CC IMPPAT3_PHYID001421 CID_91747346 Muurol-4-en-3,8-dione muurol-4-en-3,8-dione CID_91747346 CC1CC(=O)[C@H](C2C1CC(=O)C(=C2)C)C(C)C CCCC=O)[C@H]CC6CC=O)C=C6)C))))))CC)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9?,11?,12?,15-/m0/s1 CUTPLKRCZNTUMR-YAUIDTMTSA-N CC1CCC2CC(C)CCC2C1 OC1CCC2CC(O)CCC2C1 O=C1C=CC2CC(=O)CCC2C1 CC(=O)C;CC=C(C)C(=O)C IMPPAT3_PHYID001422 CID_114703 Encecalin encecaline|encecaline|Encecaline|encecalin (methyleupatoriochromene)|encecalin CID_114703 CHEMBL451983 CHEBI:4789 ZINC000000897924 SCHEMBL4310132 MolPort-001-742-371 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C COcccOCC)C)C=Cc6cc%10C=O)C InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 WXVLCNREBFDEKS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cC(C)=O IMPPAT3_PHYID001423 CID_6429035 12-Acetoxycaryophyllene-4,5-epoxide 12-acetoxycaryophyllene-4,5-epoxide CID_6429035 CC(=O)OCC1CCC2OC2(CCC2C1CC2(C)C)C CC=O)OCCCCCOC3CCCC%10CC4C)C)))))))C InChI=1S/C17H28O3/c1-11(18)19-10-12-5-6-15-17(4,20-15)8-7-14-13(12)9-16(14,2)3/h12-15H,5-10H2,1-4H3 JXTAVNIIVRAIGB-UHFFFAOYSA-N C1CC2CCC2CCC2CC2C1 C1CC2CCC2CCC2OC2C1 C1CC2CCC2CCC2OC2C1 COC(C)=O;CC1OC1(C)C IMPPAT3_PHYID001424 CID_91747336 3-Acetoxyamorpha-4,7(11)-dien-8-one 3-acetoxyamorpha-4,7(11)-dien-8-one CID_91747336 CC(=O)OC1CC2[C@H](C)CC(=O)C(=C(C)C)C2C=C1C CC=O)OCCC[C@H]C)CC=O)C=CC)C))C6C=C%10C InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13?,14?,16?/m1/s1 HIEJMYXUMUNVKS-ZCVCMULBSA-N CC1CCC2CCCCC2C1C CC1C(O)CCC2CCCCC21 C=C1C(=O)CCC2CCC=CC12 COC(C)=O;CC(=O)C(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID001425 CID_91747345 Kolavelool (2 epimers) kolavelool (2 epimers) CID_91747345 COC/C=C(/CC[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C)C)\C COC/C=C/CC[C@]C)[C@@H]C)CC[C@][C@H]6CCC=C6C))))))C))))))))\C InChI=1S/C21H36O/c1-16(12-15-22-6)10-13-20(4)18(3)11-14-21(5)17(2)8-7-9-19(20)21/h8,12,18-19H,7,9-11,13-15H2,1-6H3/b16-12+/t18-,19-,20+,21+/m0/s1 YAJBRZZIZBUICV-OBRNYDCISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 COC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID001426 CID_6442554 Kolavenol kolavenol|Kolavenol CID_6442554 CHEMBL99403 ZINC000003811329 MolPort-039-337-113 OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)\C OC/C=C/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C))))))C))))))))\C InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1 PQTMZYKTDFKGKV-UUMJGGROSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID001427 CID_10987385 (+)-Isoitalicene isoitalicene|iso-italicene CID_10987385 ZINC000085614781 CC1=C[C@H]2[C@]3(CC1)[C@H](C)CC[C@@H]3C2(C)C CC=C[C@H][C@]CC6))[C@H]C)CC[C@@H]5C7C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 BWAXOYJGXIEEOE-RGCMKSIDSA-N C1CCC23CCCC2CC3C1 C1CCC23CCCC2CC3C1 C1=CC2CC3CCCC23CC1 CC(=CC)C IMPPAT3_PHYID001428 CID_14475467 beta-Vetivenene beta-vetivenene|β-vetivenene CID_14475467 ZINC000085725446 CC(=C1CC=C2[C@](C1)(C)[C@H](C)CC=C2)C CC=CCC=C[C@]C6)C)[C@H]C)CC=C6)))))))))C InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3/t12-,15+/m1/s1 QSUQBXKPPUWLTH-DOMZBBRYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CC=C2C=CCCC2C1 CC(=C(C)C)C;CC=CC(=CC)C IMPPAT3_PHYID001429 CID_5319694 Kaempferol 5-methyl ether kaempferol-5-methyl ether CID_5319694 ZINC000014813739 SCHEMBL15635189 MolPort-039-338-670 COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O)O COcccO)ccc6c=O)cco6)cccccc6))O))))))O InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 ZWWRUVANJRMPKX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001430 CID_10639 Physcion 1,8-dihydroxy-3-methyl 6-methoxyanthraquinone (physcion)|physcion CID_10639 CHEMBL42624 CHEBI:38167 ZINC000003978794 H6PT94IV61 SCHEMBL486155 MolPort-000-165-355 COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C COcccO)ccc6)C=O)ccC6=O))cO)ccc6)C InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 FFWOKTFYGVYKIR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID001431 CHEMSPIDER_10283592 Taraxasterol palmitate Taraxasterol palmitate CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)C=C)CC6)))))C)))))))))C)))))C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1 DXQGVZZURAURRK-BAZZTPDPSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C(C)C;CC(=O)OC IMPPAT3_PHYID001432 CID_12314885 1-(7-Hydroxy-8-methoxy-2,2-dimethylchromen-6-yl)ethanone ripariochromene a|Ripariochromene A CID_12314885 SCHEMBL14363860 COc1c2OC(C)(C)C=Cc2cc(c1O)C(=O)C COccOCC)C)C=Cc6ccc%10O))C=O)C InChI=1S/C14H16O4/c1-8(15)10-7-9-5-6-14(2,3)18-12(9)13(17-4)11(10)16/h5-7,16H,1-4H3 LJJCHKIUOGODJO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cO;cC(C)=O IMPPAT3_PHYID001433 CID_177148 1-(7,8-Dimethoxy-2,2-dimethylchromen-6-yl)ethanone methylripariochromene a|Methylripariochromene A|methylripariochromene a (6-acetyl-7,8-dimethoxy-2,2-dimethychromene) CID_177148 ZINC000005167549 SCHEMBL5470717 COc1c2OC(C)(C)C=Cc2cc(c1OC)C(=O)C COccOCC)C)C=Cc6ccc%10OC)))C=O)C InChI=1S/C15H18O4/c1-9(16)11-8-10-6-7-15(2,3)19-12(10)14(18-5)13(11)17-4/h6-8H,1-5H3 AVQQLPJWGXTKFZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cC(C)=O IMPPAT3_PHYID001434 CID_10197 [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate echinatine CID_10197 MolPort-046-153-859 O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O O[C@H]CCN[C@H]5C=CC5))COC=O)C[C@@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15?/m0/s1 SFVVQRJOGUKCEG-RZUNFUDNSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID001435 CID_107938 Lycopsamine lycopsamine|Lycopsamine CID_107938 CHEBI:6598 UER4ET3OHI O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 SFVVQRJOGUKCEG-ZGFBFQLVSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID001436 CID_12565 Precocene II precocene ii|precocene-ii|ageratochromene|ageratochromene (precocene ii)|ageratochromene(precocene ii)|Precocene II CID_12565 CHEMBL448964 CHEBI:35606 ZINC000000056510 1W2R4TRY5H SCHEMBL119925 MolPort-002-508-916 COc1cc2OC(C)(C)C=Cc2cc1OC COcccOCC)C)C=Cc6cc%10OC InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 PTIDGSWTMLSGAH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC IMPPAT3_PHYID001437 CID_331149 Eupalestin conyzorigun|eupalestin|5,6,7,8,5'-pentamethoxy-3',4'-methylene-dioxyflavone(eupalestin)|5,6,7,8,5'-pentamethoxy-3',4'-methylene-dioxyflavone(eupalestin)|conyzorigun (=eupalestin)|conyzorigun (=eupalestin)|Eupalestin CID_331149 COc1cc(cc2c1OCO2)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6OCO5))))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C21H20O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-8H,9H2,1-5H3 YPFLOZZPZVKXBX-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;c1cOCO1;c=O;coc IMPPAT3_PHYID001438 CID_12315376 Stigmast-7-en-3-ol 5-alpha-stigmasta-7-enol|stigmast-7-en-3-ol|stigmast-7-enol|Stigmast-7-en-3-ol|stigmasta-7-en-3-ol|Stigmast-7-enol CID_12315376 SCHEMBL1446268 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22?,23?,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-XZHVDHMVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID001439 CID_44258653 4'-Hydroxy-5,6,7,8,3',5'-hexamethoxyflavone 5,6,7,8,3',5'-hexamethoxy-4'-hydroxyflavone|5,6,7,8,3',5'-hexamethoxy-4'-hydroxyflavone|Flavone, 5,6,7,8,3' 5'-hexamethoxy-4'-hydroxy CID_44258653 ZINC000015271847 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6O))OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)16(13)23)12-9-11(22)15-17(26-3)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 FBAFEXJDBWVSTQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001440 CID_5281327 Brassicasterol brassicasterol|brassicasterol|brassicasterol (24β-methylcholesta-5-trans-22-diene-3β-ol)|brassicasterol (24β-methylcholesta-5-trans-22-diene-3β-ol) CID_5281327 CHEBI:3168 ZINC000004097813 2B0KG2XFOF SCHEMBL165980 MolPort-035-882-121 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 OILXMJHPFNGGTO-ZAUYPBDWSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C/C=C/C IMPPAT3_PHYID001441 CID_131751392 24-Ethyl-5alpha-cholest-7-en-3beta-ol 22-dihydrospinasterol|22-dihydro-spinasterol|22 dihydrospinasterol|dihydrospinasterol CID_131751392 CC[C@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CCC[C@]5C)CCCC6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1 YSKVBPGQYRAUQO-BSTNUWHUSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID001442 CID_97151 Linderoflavone B linderoflavone b|lucidin dimethyl ether|5,6,7,8-tetramethoxy-3',4'-methylenedioxyflavone(linderoflavone b)|5,6,7,8-tetramethoxy-3',4'-methylenedioxyflavone(linderoflavone b)|Linderoflavone B|Lucidin dimethyl ether CID_97151 CHEMBL483213 ZINC000001674701 LYH4AL5LI7 COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc2c(c1)OCO2 COccOC))coccc=O)c6cc%10OC)))OC))))))cccccc6)OCO5 InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3 LKUJKDQDJLCGCT-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID001443 CID_145659 Sinensetin sinensetin|5,6,7,3',4'-pentamethoxyflavone(sinensetin)|5,6,7,3',4'-pentamethoxyflavone(sinensetin)|Sinensetin|Flavone, 3',4',5,6,7-pentamethoxy|Flavone,5,6,7,3' 4'-pentamethoxy CID_145659 CHEMBL226507 CHEBI:9159 ZINC000001531698 240LNZ51AT SCHEMBL621101 MolPort-001-741-112 COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC COcccccc6OC))))ccc=O)cco6)cccc6OC)))OC)))OC InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 LKMNXYDUQXAUCZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001444 CID_44257604 5,6,8,3',4',5'-Hexamethoxyflavone 5,6,8,3',4',5'-hexamethoxyflavone|5,6,8,3',4',5'-hexamethoxyflavone CID_44257604 COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)c(OC)cc(c2OC)OC COcccccc6OC)))OC))))ccc=O)cco6)cOC))ccc6OC)))OC InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)27-5)13-9-12(22)18-20(28-6)16(25-3)10-17(26-4)21(18)29-13/h7-10H,1-6H3 YSFDTCPVUDPZGB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001445 CID_14427468 6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran 6-(1-ethoxyethyl)-7-methoxy-2,2-dimethylchromene CID_14427468 CCOC(c1cc2C=CC(Oc2cc1OC)(C)C)C CCOCcccC=CCOc6cc%10OC))))))C)C)))))))C InChI=1S/C16H22O3/c1-6-18-11(2)13-9-12-7-8-16(3,4)19-14(12)10-15(13)17-5/h7-11H,6H2,1-5H3 PBLPXDGEZTUWSO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 COC;cC=CC;cOC IMPPAT3_PHYID001446 CID_14427467 7-Methoxy-6-(1-methoxyethyl)-2,2-dimethyl-2H-1-benzopyran 6-(1-methoxyethyl)-7-methoxy-2,2-dimethylchromene|6-(1-methoxyethyl)-7-methoxy-2,2-dimethylchromene CID_14427467 COC(c1cc2C=CC(Oc2cc1OC)(C)C)C COCcccC=CCOc6cc%10OC))))))C)C)))))))C InChI=1S/C15H20O3/c1-10(16-4)12-8-11-6-7-15(2,3)18-13(11)9-14(12)17-5/h6-10H,1-5H3 KIDINSSIUWCEBX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 COC;cC=CC;cOC IMPPAT3_PHYID001447 CID_188454 6-Vinyl-7-methoxy-2,2-dimethylchromene 6-vinyl-7-methoxy-2,2-dimethylchromene|6-vinyl-7-methoxy-2,2-dimethylchromene CID_188454 SCHEMBL15477922 COc1cc2OC(C)(C)C=Cc2cc1C=C COcccOCC)C)C=Cc6cc%10C=C InChI=1S/C14H16O2/c1-5-10-8-11-6-7-14(2,3)16-13(11)9-12(10)15-4/h5-9H,1H2,2-4H3 RRUFTPKJXNXMAE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cC=C IMPPAT3_PHYID001448 CID_15224755 8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone 8-hydroxy-5,6,7,3',4',5'-hexamethoxyflavone|8-hydroxy-5,6,7,3',4',5'-hexamethoxyflavone CID_15224755 ZINC000015271844 COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(O)c(c(c2OC)OC)OC COccOC))cccc6OC))))ccc=O)cco6)cO)ccc6OC)))OC)))OC InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-18(30-12)16(23)20(28-5)21(29-6)19(15)27-4/h7-9,23H,1-6H3 OQDRNXWYFPDFEO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID001449 CID_72344 Nobiletin nobiletin|5,6,7,8,3',4'-hexamethoxyflavone(nobiletin)|5,6,7,8,3',4'-hexamethoxyflavone(nobiletin)|Nobiletin CID_72344 CHEMBL76447 CHEBI:7602 ZINC000001531669 D65ILJ7WLY SCHEMBL244029 MolPort-001-741-083 COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6OC)))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 MRIAQLRQZPPODS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001450 CID_10089586 Ageconyflavone A 5,6,7-trimethoxy-3’,4’-methylenedioxyflavone (ageconyflavone a)|5,6,7-trimethoxy-3’,4’-methylenedioxyflavone (ageconyflavone a)|ageconyflavone a CID_10089586 COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc2c(c1)OCO2 COcccoccc=O)c6cc%10OC)))OC))))))cccccc6)OCO5 InChI=1S/C19H16O7/c1-21-16-8-15-17(19(23-3)18(16)22-2)11(20)7-13(26-15)10-4-5-12-14(6-10)25-9-24-12/h4-8H,9H2,1-3H3 UWMIBQBUKOVZNB-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID001451 CID_11574015 5,6,7,3'-Tetramethoxy-4'-hydroxyflavone 5,6,7,3'-tetramethoxy-4'-hydroxyflavone(ageconyflavone b)|5,6,7,3'-tetramethoxy-4'-hydroxyflavone(ageconyflavone b)|ageconyflavone b(5,6,7,3'-tetramethoxy-4'-hydroxyflavone)|ageconyflavone b CID_11574015 CHEMBL3741744 ZINC000014644870 SCHEMBL10031342 COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)OC)O COcccoccc=O)c6cc%10OC)))OC))))))cccccc6)OC)))O InChI=1S/C19H18O7/c1-22-14-7-10(5-6-11(14)20)13-8-12(21)17-15(26-13)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 DTWRFKKTAKDLCF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID001452 CID_44258535 4'-Hydroxy-5,6,7,3',5'-pentamethoxyflavone 5,6,7,3',5'-pentamethoxy-4'-hydroxyflavone(ageconyflavone c)|5,6,7,3',5'-pentamethoxy-4'-hydroxyflavone(ageconyflavone c)|ageconyflavone c CID_44258535 ZINC000014437149 COc1cc2oc(cc(=O)c2c(c1OC)OC)c1cc(OC)c(c(c1)OC)O COcccoccc=O)c6cc%10OC)))OC))))))cccOC))ccc6)OC)))O InChI=1S/C20H20O8/c1-23-14-6-10(7-15(24-2)18(14)22)12-8-11(21)17-13(28-12)9-16(25-3)19(26-4)20(17)27-5/h6-9,22H,1-5H3 LRBNYMQUUAIWST-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID001453 CID_15068 2'-Hydroxy-5'-methylacetophenone 1-hydroxy-2-acetyl-4-methylbenzene|2-hydroxy-5-methyl-acetophenone|2-hydroxy-5-methylacetophenone CID_15068 CHEMBL4444601 ZINC000000088245 11661U1ZEN SCHEMBL471440 MolPort-000-669-100 Cc1ccc(c(c1)C(=O)C)O Ccccccc6)C=O)C)))O InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 YNPDFBFVMJNGKZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID001454 CID_28619 Precocene I 7-methoxy-2,2-dimethychromene (preocene 1)|7-methoxy-2,2-dimethylchromene|6-demethoxy ageratochromene|6-demethoxy ageratochromene|7-methoxy-2,2-dimethylchromene|7-methoxy-2,2-dimethylchromene|6-demethoxy-ageratochromene (precocene i)|7-methoxy-2,2-dimethyl chromen c (precocene 1)|7-methoxy-2,2-dimethyl- chromene|Precocene I CID_28619 CHEMBL451866 CHEBI:8368 ZINC000000406976 25HLF91DGR SCHEMBL118080 MolPort-003-927-513 COc1ccc2c(c1)OC(C=C2)(C)C COcccccc6)OCC=C6))C)C InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 CPTJXGLQLVPIGP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC IMPPAT3_PHYID001455 CID_56927990 7-Epi-sesquithujene 7-epi-sesquithujene|7-epi-Sesquithujene|sesquithujene<-7-epi->|7-Epi-sesquithujene CID_56927990 CHEBI:63710 ZINC000087528634 SCHEMBL19920976 CC(=CCC[C@H]([C@]12CC=C([C@@H]2C1)C)C)C CC=CCC[C@H][C@@]CC=C[C@@H]5C6))C)))))C)))))C InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 UCQHFDKBUHCAFR-ILXRZTDVSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=C(C)C IMPPAT3_PHYID001456 CID_91753433 epi-Cubebol epi-cubebol|epicubebol|epi-Cubebol|Epicubebol|epi-cubebol ?|epi-Cubebol CID_91753433 CC([C@H]1C=C[C@@H]([C@@]23[C@@H]1C2C(C)(O)CC3)C)C CC[C@H]C=C[C@@H][C@@][C@@H]6C3CC)O)CC6))))))C)))))C InChI=1S/C15H24O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h5-6,9-13,16H,7-8H2,1-4H3/t10-,11+,12-,13?,14?,15-/m0/s1 LMCRYOCEDDKMQA-ODXVZILUSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1=CCC23CCCC2C3C1 CC=CC;CO IMPPAT3_PHYID001457 CID_10231 Dillapiol dillapiol|dillapiole|dill apiole|dillapiole|Dill apiole|dill apiol|dill-apiole|Dillapiol CID_10231 CHEMBL470874 CHEBI:70453 ZINC000000057585 438CJQ562D SCHEMBL310992 MolPort-002-746-350 C=CCc1cc2OCOc2c(c1OC)OC C=CCcccOCOc5cc9OC)))OC InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 LIKYNOPXHGPMIH-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;c1cOCO1;cOC IMPPAT3_PHYID001458 CID_91748878 Androencecalinol androencecalinol CID_91748878 COc1cc2OCC=Cc2cc1C=C COcccOCC=Cc6cc%10C=C InChI=1S/C12H12O2/c1-3-9-7-10-5-4-6-14-12(10)8-11(9)13-2/h3-5,7-8H,1,6H2,2H3 NQHVGEQCFZFRTI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cC=C IMPPAT3_PHYID001459 CID_9548708 Cadinane (-)-cadinane|cadinene|candinene|candinene|Cadinane CID_9548708 CHEBI:36513 ZINC000064624187 C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C C[C@H]CC[C@@H][C@@H]C6)[C@@H]CC[C@@H]6C))))CC)C InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 FZZNNPQZDRVKLU-YTFOTSKYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID001460 CID_5362889 (Z,E)-alpha-Farnesene (z,e)-alpha-farnesene|(Z,E)-alpha-farnesene|Farnesene,cis-α-|(z, e)-α-farnesene|(z,e)- α -farnesene|(z,e)- α-farnesene|(z,e)-α -farnesene|(z,e)α-farnesene|(z,e) α-farnesene|(z,e)-a-farnesene|(z,e)-α- farnesene|(z,e)-α-farnese|(Z,E)-alpha-Farnesene CID_5362889 CHEBI:39238 ZINC000001531531 4U4U81627K SCHEMBL18493445 C=C/C(=C\C/C=C(/CCC=C(C)C)\C)/C C=C/C=C\C/C=C/CCC=CC)C)))))\C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+ CXENHBSYCFFKJS-OXYODPPFSA-N C=C/C(C)=C\C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID001461 CID_13721211 Dihydroencecalin dihydroencecalin CID_13721211 SCHEMBL11156631 COc1cc2OC(C)(C)CCc2cc1C(=O)C COcccOCC)C)CCc6cc%10C=O)C InChI=1S/C14H18O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h7-8H,5-6H2,1-4H3 KUQPQYWNBDCSDN-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cOC;cC(C)=O IMPPAT3_PHYID001462 CID_180 Acetone acetone|2-propanone|acetone (solvent)|Acetone CID_180 CHEMBL14253 CHEBI:15347 ZINC000000895111 1364PS73AF SCHEMBL662 CC(=O)C CC=O)C InChI=1S/C3H6O/c1-3(2)4/h1-2H3 CSCPPACGZOOCGX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID001463 CID_18635 3-(Methylthio)propionaldehyde 2-butanone|3-methylthiopropanal|methional|3-(methy1thio)propanal|3-(methylthio)propanal|3-methylthio propionaldehyde CID_18635 CHEMBL333298 CHEBI:49017 ZINC000001733699 0AAO8V0F1R SCHEMBL40685 MolPort-001-791-808 CSCCC=O CSCCC=O InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 CLUWOWRTHNNBBU-UHFFFAOYSA-N CSC;CC=O IMPPAT3_PHYID001464 CID_5363388 cis-3-Hexenyl acetate cis-3-hexenyl acetate|cis-3-hexenyl-acetate|cis-hex-3-en-1-yl acetate|cis-hex-3-enyl-acetate|(z)-3-hexenyl-acetate|(Z)-3-hexenyl acetate|(Z)-3-hexenylacetate|(z)3-hexenyl acetate|cis-hex-3-enyl acetate|cis-hexenyl-1-acetate|(z)-hex-3-enyl acetate|(z)-hex-3-enyl acetate|(z)-%hexenyl acetate|3-hexenyl acetate (z)|cis-hex-3-enylacetate|cis-3-Hexenyl acetate CID_5363388 CHEMBL2251454 CHEBI:61316 ZINC000005225119 6INA6GC5I6 SCHEMBL113309 MolPort-003-960-074 CC/C=C\CCOC(=O)C CC/C=C\CCOC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- NPFVOOAXDOBMCE-PLNGDYQASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID001465 CID_29408 Patchoulane patchoulane|Patchoulane|patchulane CID_29408 CHEBI:167348 SCHEMBL2513045 CC1CCC23C1CC(C3(C)C)CCC2C CCCCCC5CCC5C)C))CCC7C InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3 MVZZUMCHPFHUOS-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 IMPPAT3_PHYID001466 CID_94403 Farnesyl acetate Farnesyl acetate|farnesyl acetate|farnesyl acetate*|farnesy lacetate|farnesyl acetate● CID_94403 Molport-006-125-880 CC(=CCCC(=CCOC(=O)C)C)CCC=C(C)C CC=CCCC=CCOC=O)C)))))C)))))CCC=CC)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 ZGIGZINMAOQWLX-UHFFFAOYSA-N CC=C(C)C;COC(C)=O IMPPAT3_PHYID001467 CID_12315492 beta-Sesquiphellandrene (-)-β-sesquiphellandrene|(−)-β -sesquiphellandrene|(-)-beta-Sesquiphellandrene CID_12315492 CHEBI:64361 SCHEMBL17627721 C[C@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C C[C@H][C@H]CCC=C)C=C6))))))CCC=CC)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 PHWISBHSBNDZDX-LSDHHAIUSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC;CC=C(C)C IMPPAT3_PHYID001468 CID_156221 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran 6-(1'-hydroxyethyl)-2,2-dimethylchromene CID_156221 CHEMBL1824096 CC(c1ccc2c(c1)C=CC(O2)(C)C)O CCcccccc6)C=CCO6)C)C)))))))))O InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 ICIIMFRGWJJFIH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC=CC;cOC;CO IMPPAT3_PHYID001469 CID_12523 Phytane phytane|Phytane|phytane,|2,6,10,14-tetramethyl hexadecane|2,6,10,14-tetramethylhexadecane|2,6,10,14-tetramethylhexadecane (phytane)|Phytane CID_12523 CHEBI:48937 27UZX1Q8TR SCHEMBL149808 CCC(CCCC(CCCC(CCCC(C)C)C)C)C CCCCCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3 GGYKPYDKXLHNTI-UHFFFAOYSA-N IMPPAT3_PHYID001470 CID_94334 Widdrol widdrol|Widdrol|Widdrol CID_94334 CHEMBL2253133 SCHEMBL6519819 C[C@@]1(O)CC=C2[C@@](CC1)(C)CCCC2(C)C C[C@@]O)CC=C[C@@]CC7))C)CCCC6C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1 BXGVVQADPFXGHD-LSDHHAIUSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=C2CCCCC2CCCC1 CO;CC=C(C)C IMPPAT3_PHYID001471 CID_519324 alpha-Myrcene α-myrecene|α-myrcene|α -myrcene CID_519324 SCHEMBL245195 C=CC(=C)CCCC(=C)C C=CC=C)CCCC=C)C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3 VYBREYKSZAROCT-UHFFFAOYSA-N C=CC(=C)C;C=C(C)C IMPPAT3_PHYID001472 CID_10329 2,3-Dihydrobenzofuran 2,3-dihydrobenzofuran|coumaran|2.3-dihydrobenzofuran CID_10329 CHEMBL370688 CHEBI:87607 ZINC000006661321 99E861415L SCHEMBL33192 MolPort-000-146-048 c1ccc2c(c1)OCC2 cccccc6)OCC5 InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 HBEDSQVIWPRPAY-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 cOC IMPPAT3_PHYID001473 CID_86609 alpha-Cubebene α-cu bebene|α-cub ebene|α-cubenene|(α-cubebene)|α- cubebene CID_86609 SCHEMBL11068150 CC(C1CCC(C23C1C2C(=CC3)C)C)C CCCCCCCC6C3C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3 XUEHVOLRMXNRKQ-UHFFFAOYSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1=CC2C3CCCCC23C1 CC=C(C)C IMPPAT3_PHYID001474 CID_162464 Cirsilineol 4'5-dihydroxy-3',6,7-trimethoxyflavone|anisomelin|cirsilineol|crsilineol|cirsilineol CID_162464 CHEMBL487213 CHEBI:3718 ZINC000000338331 08DZZ529FE SCHEMBL2045672 MolPort-001-740-873 COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O COcccoccc=O)c6cc%10OC)))O)))))cccccc6)OC)))O InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 VKOSQMWSWLZQPA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID001475 CID_13915404 Ageratochromene dimer 6,7,6',7'-tetramethoxy-2,,2,2',2'-tetramethyl-3',4'-dehydro-3'-4s-bichroman (ageratochromene dimer) CID_13915404 COc1cc2C=C(C3CC(C)(C)Oc4c3cc(OC)c(c4)OC)C(Oc2cc1OC)(C)C COcccC=CCCCC)C)Occ6ccOC))cc6)OC)))))))))))COc6cc%10OC))))))C)C InChI=1S/C26H32O6/c1-25(2)14-17(16-11-22(28-6)24(30-8)13-20(16)31-25)18-9-15-10-21(27-5)23(29-7)12-19(15)32-26(18,3)4/h9-13,17H,14H2,1-8H3 IQLKFKMUIAAVNB-UHFFFAOYSA-N C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 C1CCC2OCC(C3CCOC4CCCCC43)CC2C1 C1=C(C2CCOc3ccccc32)COc2ccccc21 cOC;cC=C(C)C IMPPAT3_PHYID001476 CID_5282743 Hexadecenoic acid hexadecenoic|hexadecenoic acid CID_5282743 CHEMBL4285532 CHEBI:37252 ZINC000032838989 SCHEMBL189080 MolPort-003-987-050 CCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCC/C=C/C=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+ ZVRMGCSSSYZGSM-CCEZHUSRSA-N C/C=C/C(=O)O IMPPAT3_PHYID001477 CID_72815 5,6,7,8,3',4',5'-Heptamethoxyflavone 5,6,7,8,3',4',5'-heptamethoxyflavone|5,6,7,8,3',4',5'-heptamethoxyflavone|5,6,7,8,3',4',5'-heptamethoxyflavone(5'-methoxynobiletin)|5,6,7,8,3',4',5'-heptamethoxyflavone(5'-methoxynobiletin)|flavanone_ 5,6,7,8,3',4',5'-heptamethoxyflavone (5'-methoxynobiletin)|5,6,7,8,3'4'5'-heptamethoxy flavone|flavanone: 5,6,7,8,3',4',5'-heptamethoxyflavone (5'-methoxynobiletin) CID_72815 CHEMBL310982 CHEBI:79477 ZINC000001694496 FE42EJY6FF SCHEMBL6839166 COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COccOC))cccc6OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3 UAELIRBOLQZEAT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001478 CID_129847932 6-Angeloyloxy-7-methoxy-2,2-dimethylchromene 6-angeloyloxy-7-methoxy-2,2-dimethylchromene CID_129847932 C/C=C(\C(=O)Oc1cc2C=CC(Oc2cc1OC)(C)C)/C C/C=C\C=O)OcccC=CCOc6cc%10OC))))))C)C)))))))))/C InChI=1S/C17H20O4/c1-6-11(2)16(18)20-15-9-12-7-8-17(3,4)21-13(12)10-14(15)19-5/h6-10H,1-5H3/b11-6- PVFJOSVRFUYPME-WDZFZDKYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC(=O)/C(C)=C\C;cC=CC;cOC IMPPAT3_PHYID001479 CID_10748 7-Methoxycoumarin 7-methoxycoumarin|ayapanin|hernarin|herniarin|herniarin (7-methoxy-2h-chromen-2-one),|herniarine|7-methoxycoumarin (ayapanin)|7-methoxycoumarin (ayapanin)|7-methoxy derivative of chroman CID_10748 CHEMBL49732 CHEBI:5679 ZINC000000391177 DGK72G008A SCHEMBL61221 MolPort-000-881-224 COc1ccc2c(c1)oc(=O)cc2 COcccccc6)oc=O)cc6 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 LIIALPBMIOVAHH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 coc;cOC;c=O IMPPAT3_PHYID001480 CID_256420 Agecorynin C agecorynin c CID_256420 CHEMBL521296 CHEBI:79466 ZINC000001730690 Q44S2K78D4 COc1cc(OC)c(cc1c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC)OC COcccOC))ccc6ccc=O)cco6)cOC))ccc6OC)))OC)))OC)))))))))))OC InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3 GQZBZQRNQGILGI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001481 CID_389483 Agehoustin A agehoustin a CID_389483 CHEMBL1994389 COc1c(cc(c(c1OC)OC)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6OC)))OC)))OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C23H26O10/c1-25-14-9-11(16(26-2)20(29-5)17(14)27-3)13-10-12(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-13/h9-10H,1-8H3 FQTCPUGUEKKPCH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001482 CID_389484 Agehoustin B agehoustin b CID_389484 CHEMBL1964508 ZINC000001650261 SCHEMBL22680507 COc1c(cc(c(c1OC)OC)OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC COcccccc6OC)))OC)))OC))))ccc=O)cco6)cccc6OC)))OC)))OC InChI=1S/C22H24O9/c1-24-15-8-11(18(26-3)22(30-7)20(15)28-5)13-9-12(23)17-14(31-13)10-16(25-2)19(27-4)21(17)29-6/h8-10H,1-7H3 CNWLLDUECPZGHJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID001483 CID_90470827 Ageratone ageratone CID_90470827 ZINC000096328989 CC(=O)OCC(=C)c1oc2c(c1)cc(c(c2)O)C(=O)C CC=O)OCC=C)coccc5)cccc6)O))C=O)C InChI=1S/C15H14O5/c1-8(7-19-10(3)17)14-5-11-4-12(9(2)16)13(18)6-15(11)20-14/h4-6,18H,1,7H2,2-3H3 BAIHFAXNLDBEGE-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 COC(C)=O;cC(=C)C;coc;cO;cC(C)=O IMPPAT3_PHYID001484 CID_13914992 Agehoustin C agehoustin c CID_13914992 ZINC000014616646 COc1c(cc(c(c1O)OC)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6O))OC)))OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C22H24O10/c1-25-13-8-10(16(26-2)15(24)17(13)27-3)12-9-11(23)14-18(28-4)20(29-5)22(31-7)21(30-6)19(14)32-12/h8-9,24H,1-7H3 KRJLTJWSTDCFMW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001485 CID_13914993 Agehoustin D agehoustin d CID_13914993 ZINC000014616645 COc1c(cc(c(c1O)OC)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COcccccc6O))OC)))OC))))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C21H22O10/c1-25-12-7-9(16(26-2)15(24)17(12)27-3)11-8-10(22)13-14(23)19(28-4)21(30-6)20(29-5)18(13)31-11/h7-8,23-24H,1-6H3 NZPHQXJGYPDNMC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001486 CID_13939319 Agehoustin E agehoustin e CID_13939319 CHEMBL77433 COc1cc(OC)c(cc1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)OC COcccOC))ccc6ccc=O)cco6)cOC))ccc6O))OC)))OC)))))))))))OC InChI=1S/C21H22O9/c1-24-12-9-15(26-3)14(25-2)7-10(12)13-8-11(22)16-17(23)19(27-4)21(29-6)20(28-5)18(16)30-13/h7-9,23H,1-6H3 WEZNCEOIPZBRTB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID001487 CID_13939320 Agehoustin F agehoustin f CID_13939320 COc1cc(c(cc1OC)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COcccccc6OC))))O))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C20H20O9/c1-24-13-6-9(10(21)7-14(13)25-2)12-8-11(22)15-16(23)18(26-3)20(28-5)19(27-4)17(15)29-12/h6-8,21,23H,1-5H3 YJDFIUIKTFAMOM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001488 CID_13939321 Agehoustin G agehoustin g CID_13939321 ZINC000014436601 COc1cc(OC)c(cc1c1cc(=O)c2c(o1)cc(c(c2O)OC)OC)OC COcccOC))ccc6ccc=O)cco6)cccc6O))OC)))OC)))))))))))OC InChI=1S/C20H20O8/c1-23-12-8-15(25-3)14(24-2)6-10(12)13-7-11(21)18-16(28-13)9-17(26-4)20(27-5)19(18)22/h6-9,22H,1-5H3 XXRUPCWFCYTCAP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID001489 CID_14257 Undecane 2-undecane|hendecane|n-undecane|n-Undecane|undecane|n-hendecane|undecane, n|n-undecane*|Undecane CID_14257 CHEMBL132474 CHEBI:46342 ZINC000001693211 JV0QT00NUE SCHEMBL25023 MolPort-001-783-218 CCCCCCCCCCC CCCCCCCCCCC InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 RSJKGSCJYJTIGS-UHFFFAOYSA-N IMPPAT3_PHYID001490 CID_7055 2-Methylnaphthalene 2-methyl-naphthalene|2-methylnaphthalene|2-methyl naphtalene CID_7055 CHEMBL195895 CHEBI:50720 ZINC000001666853 S8MCX3C16H SCHEMBL36453 MolPort-001-785-980 Cc1ccc2c(c1)cccc2 Ccccccc6)cccc6 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 QIMMUPPBPVKWKM-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID001491 CID_11317 1,2-Dimethylnaphthalene 1,2,dimethylnaphthalene|dimethylnaphthalene CID_11317 CHEMBL382541 CHEBI:34052 ZINC000001689808 23T7O135BD SCHEMBL49861 MolPort-000-860-995 Cc1ccc2c(c1C)cccc2 Ccccccc6C))cccc6 InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 QNLZIZAQLLYXTC-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID001492 CID_100768 Eupatoriochromene eupatoriochromene CID_100768 CHEMBL443462 CHEBI:4936 ZINC000000897926 O9Y1UY34HC MolPort-001-742-563 CC(=O)c1cc2C=CC(Oc2cc1O)(C)C CC=O)cccC=CCOc6cc%10O)))))C)C InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 SVUVYHFYZBCYRF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC(C)=O;cC=CC;cOC;cO IMPPAT3_PHYID001493 CID_442736 Heliotridine heliotridine CID_442736 CHEBI:5642 UP6A16MHFO OCC1=CCN2[C@H]1[C@@H](O)CC2 OCC=CCN[C@H]5[C@@H]O)CC5 InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1 HJSJELVDQOXCHO-JGVFFNPUSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID001494 CID_10198 Retronecine retronecine|Retronecine|(+)-retronecine CID_10198 CHEBI:8821 ZINC000001996064 2P5723M6II SCHEMBL673883 MolPort-002-512-353 OCC1=CCN2[C@H]1[C@H](O)CC2 OCC=CCN[C@H]5[C@H]O)CC5 InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1 HJSJELVDQOXCHO-HTQZYQBOSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID001495 CID_175940 Roxburghiadiol A roxburghiadiol a|Roxburghiadiol A|roxburghiadiol a|roxburghiadiol b CID_175940 ZINC000005358721 O[C@H]1CC[C@]23[C@H](C1)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C O[C@H]CC[C@@][C@H]C6)[C@@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)22-10-11-27(6)25-16-24(31)23-15-21(30)9-12-28(23)17-29(25,28)14-13-26(22,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1 FLFAKBJFVNSCHC-HFOFPBCXSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C=C(C)C IMPPAT3_PHYID001496 CID_14524546 31-Norcycloartenol 29-nor-cycloartenal|29-norcycloartenol|cycloartenol, 31-nor|31-Norcycloartenol|31-norcycloartenol|31-norcycloartenol CID_14524546 CHEMBL441883 ZINC000013546907 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C)))))C InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 XZEUYTKSAYNYPK-WXPWFURYSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC=C(C)C;CO IMPPAT3_PHYID001497 CID_6440456 Odorinol (+)-odorinol|odorinol CID_6440456 ZINC000005923638 MolPort-035-705-651 CC[C@@](C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)(O)C CC[C@@]C=O)N[C@H]CCCN5C=O)/C=C/cccccc6))))))))))))))))O)C InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18+/m1/s1 ZSSIVXBCHJDPDR-IHUUNXMQSA-N CC(CCC1CCCCC1)C1CCCC1 OC(CCC1CCCCC1)N1CCCC1 O=C(C=Cc1ccccc1)N1CCCC1 c/C=C/C(=O)N(C)[C@@H](NC(C)=O)C;CO IMPPAT3_PHYID001498 CID_44423588 29-Nor-cycloartanol 29-norcycloartanol|29-norcycloartanol|29-nor-cycloartanol|norcycloartanol, 29-|norcycloartanol,31- CID_44423588 CHEMBL228117 ZINC000028646939 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C)))))C InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 RXPPOAQPYLFCAS-WXPWFURYSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO IMPPAT3_PHYID001499 CID_57369849 2-methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide odorine CID_57369849 CCC(C(=O)NC1CCCN1C(=O)C=Cc1ccccc1)C CCCC=O)NCCCCN5C=O)C=Ccccccc6))))))))))))))))C InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22) KZAOEMMZRGEBST-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCC1 OC(CCC1CCCCC1)N1CCCC1 O=C(C=Cc1ccccc1)N1CCCC1 cC=CC(=O)N(C)C(NC(C)=O)C IMPPAT3_PHYID001500 CID_57404316 Aglaiol aglaiol CID_57404316 ZINC000255219768 C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H]1OC1(C)C C=C[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CC[C@@H]OC3C)C InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 ILQUAQTXYDCHSY-VAGSCCGESA-N CC(CCC1CC1)C1CCC2C1CCC1C3CCCCC3CCC12 CC(CCC1CO1)C1CCC2C1CCC1C3CCCCC3CCC12 C=C(CCC1CO1)C1CCC2C1CCC1C3CCCCC3CCC12 C=C(C)C;CO;C[C@@H]1OC1(C)C IMPPAT3_PHYID001501 CID_7720 2-Ethylhexanol 2-ethyl-1-hexanol|2-ethylhexanol|2 ethyl-1-hexanol,|2-ethylhexan-1 -ol|2-ethylhexan-1-ol|ethyl-2-hexanol|2-ethyl hexanol CID_7720 CHEMBL31637 CHEBI:16011 XZV7TAA77P SCHEMBL16324 MolPort-001-787-201 CCCCC(CO)CC CCCCCCO))CC InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 YIWUKEYIRIRTPP-UHFFFAOYSA-N CO IMPPAT3_PHYID001502 CID_8785 Benzyl acetate benzyl acetate|benzyl-acetate|benzylacetate|benzylacetate|Benzylacetate|Benzyl acetate CID_8785 CHEMBL1233714 CHEBI:52051 ZINC000000157134 0ECG3V79ZJ SCHEMBL43745 MolPort-001-783-867 CC(=O)OCc1ccccc1 CC=O)OCcccccc6 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID001503 CID_10889018 beta-Santalene beta santalene|beta-santalene|beta-santalene|beta-Santalene|β-santalene|beta-santalene|beta-Santalene CID_10889018 CHEBI:10440 ZINC000070455029 SCHEMBL19327397 CC(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)C CC=CCC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 PGBNIHXXFQBCPU-ILXRZTDVSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID001504 CID_6857681 beta-SANTALOL beta santalol|beta-santalol|santalol, beta-|Santalol, beta-|Santalol, beta-|β-santalol*,b|beta-SANTALOL CID_6857681 CHEMBL3586094 CHEBI:10441 ZINC000002507983 1JL7K2LW6L SCHEMBL301322 OC/C(=C\CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C OC/C=C\CC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 OJYKYCDSGQGTRJ-GQYWAMEOSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID001505 CID_101297706 Humuladienone humuladienone|humuladienone* CID_101297706 C/C/1=C/CC(C)(C)/C=C\CC(C(=O)CC1)C C/C=C/CCC)C)/C=C\CCC=O)CC\%11)))C InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,13H,6-8,11H2,1-4H3/b10-5-,12-9- XWFINABYEHNSEP-CGBKSYCJSA-N CC1CCCCCCCCCC1 OC1CCCCCCCCCC1 O=C1CCC=CCCC=CCC1 C/C=C(/C)C;C/C=C\C;CC(=O)C IMPPAT3_PHYID001506 CID_101297587 (1R,4Z,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol Humulenol|humulenol ii|Humulenol II CID_101297587 ZINC000014441779 C/C/1=C/CC(C)(C)/C=C\CC(=C)[C@@H](CC1)O C/C=C/CCC)C)/C=C\CC=C)[C@@H]CC\%11))O InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5-,12-9-/t14-/m1/s1 ZHCPVYWHSOILQL-LWRPEEJLSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1CC=CCCC=CCCC1 C/C=C(/C)C;C/C=C\C;C=C(C)C;CO IMPPAT3_PHYID001507 CID_14093951 Humulol humulol CID_14093951 C/C/1=C\CC(C)(C)/C=C/CC(CCC1)(C)O C/C=C\CCC)C)/C=C/CCCCC\%11)))C)O InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8+ ZLMAVMBYWKVCLV-IMWXLZLDSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCCCCC=CCC1 C/C=C(\C)C;C/C=C/C;CO IMPPAT3_PHYID001508 CID_5281929 Methyl jasmonate methyl jasmonate|methyl jasmonate|Methyl jasmonate|methyl jasmonate|methyl jasmonate, (-)-|cis-methyl jasmonate CID_5281929 CHEMBL2139332 CHEBI:15929 ZINC000004654657 900N171A0F SCHEMBL36186 MolPort-006-109-342 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC CC/C=C\C[C@@H][C@H]CCC5=O))))CC=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 GEWDNTWNSAZUDX-WQMVXFAESA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C\C;CC(=O)C;COC(C)=O IMPPAT3_PHYID001509 CID_15608 Methyl tridecanoate methyl tridecanoate|Methyl tridecanoate CID_15608 CHEBI:143578 ZINC000001635630 O2H463RING SCHEMBL1647268 MolPort-003-939-692 CCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCC=O)OC InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 JNDDPBOKWCBQSM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001510 CID_9826915 Desmethylrocaglamide desmethylrocaglamide|desmethyl rocaglamide CID_9826915 CHEMBL2269306 ZINC000014687544 SCHEMBL17806058 COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)NC)O)c(OC)cc(c3)OC COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)NC))))O)))cOC))ccc6)OC InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1 UUOCVXYUMKAOKK-GWNOIRNCSA-N C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 cOC;CO;CNC(C)=O IMPPAT3_PHYID001511 CID_393601 Aglafoline aglafolin|methyl rocaglate|Methyl rocaglate|methylrocaglate CID_393601 CHEMBL394528 CHEBI:65374 ZINC000005922875 SCHEMBL748617 COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)OC))))O)))cOC))ccc6)OC InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 VFTGDXPPYSWBSO-GWNOIRNCSA-N C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 cOC;CO;COC(C)=O IMPPAT3_PHYID001512 CID_331783 Rocaglamide rocaglamide|Rocaglamide CID_331783 CHEMBL438139 CHEBI:66309 ZINC000005664046 FRG4N852F7 SCHEMBL752144 MolPort-006-822-596 COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)NC)C))))O)))cOC))ccc6)OC InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 DAPAQENNNINUPW-IDAMAFBJSA-N C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 cOC;CO;CN(C)C(C)=O IMPPAT3_PHYID001513 CID_393602 Rocaglaol rocaglaol|Rocaglaol CID_393602 CHEMBL468454 ZINC000003951623 SCHEMBL750024 MolPort-035-706-118 COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC COcccccc6))[C@@]Occ[C@]5O)[C@@H]C[C@H]8cccccc6))))))))O)))cOC))ccc6)OC InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1 RRVZOJQBRVGMMK-HCBGRYSISA-N C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 cOC;CO IMPPAT3_PHYID001514 CID_101297681 beta-Elemen-9beta-ol beta-elemen-9beta-ol CID_101297681 ZINC000238780893 C=C[C@]1(C)[C@@H](O)C[C@H](C[C@H]1C(=C)C)C(=C)C C=C[C@]C)[C@@H]O)C[C@H]C[C@H]6C=C)C))))C=C)C InChI=1S/C15H24O/c1-7-15(6)13(11(4)5)8-12(10(2)3)9-14(15)16/h7,12-14,16H,1-2,4,8-9H2,3,5-6H3/t12-,13-,14-,15-/m0/s1 YFNGGCSSPZBZRN-AJNGGQMLSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;CO;C=C(C)C IMPPAT3_PHYID001515 CID_44144317 Aglaiondiol aglaiondiol CID_44144317 C=C([C@H]1CC[C@@]2([C@@H]1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C)CC[C@H](C(O)(C)C)O C=C[C@H]CC[C@@][C@@H]5CCC[C@@]6C)CCC[C@]6C)CCC=O)C6C)C))))))))))))))C)))))CC[C@H]CO)C)C))O InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22?,23?,25-,28+,29-,30-/m1/s1 RHHDOPOBWMUHDL-RAFYLITPSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 CO;C=C(C)C;CC(=O)C IMPPAT3_PHYID001516 CID_160512 ar-Turmerone ar-turmerone|ar-tumerone|ar- turmerone|ar-Turmerone CID_160512 CHEMBL1668333 CHEBI:70159 ZINC000006071066 1944T899NO SCHEMBL376916 MolPort-005-938-586 CC(=CC(=O)C[C@@H](c1ccc(cc1)C)C)C CC=CC=O)C[C@@H]cccccc6))C)))))C)))))C InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1 NAAJVHHFAXWBOK-ZDUSSCGKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)C=C(C)C IMPPAT3_PHYID001517 CID_91747483 4(15)-Dehydroglobulol 4(15)-dehydroglobulol CID_91747483 C=C1CCC2C1[C@@H]1[C@@H](C1(C)C)CC[C@]2(C)O C=CCCCC5[C@@H][C@@H]C3C)C))CC[C@]7C)O InChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h10-13,16H,1,5-8H2,2-4H3/t10?,11-,12?,13-,15-/m0/s1 GHXWXJHYNMHBGF-PMHIFUKMSA-N CC1CCC2CCCC3CC3C12 CC1CCC2CCCC3CC3C12 C=C1CCC2CCCC3CC3C12 C=C(C)C;CO IMPPAT3_PHYID001518 CID_185199 6-Methyl-2-(4-methylphenyl)hept-5-en-2-ol gossonorol CID_185199 CHEMBL465590 SCHEMBL2944929 CC(=CCCC(c1ccc(cc1)C)(O)C)C CC=CCCCcccccc6))C)))))O)C)))))C InChI=1S/C15H22O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-10,16H,5,11H2,1-4H3 WQIRCLDVWQIBLO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;CO IMPPAT3_PHYID001519 CID_6452077 Junenol junenol|(+)-junenol|Junenol CID_6452077 ZINC000033986117 Z3209PC5TC C=C1CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C C=CCCC[C@][C@H]6[C@@H]O)[C@@H]CC6))CC)C)))))C InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15+/m0/s1 MSJJKJCIFIGTJY-LJISPDSOSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID001520 CID_91747484 Methyl 2,3-di-epi-cucurbate methyl 2,3-di-epi-cucurbate CID_91747484 CC/C=C\C[C@H]1C(O)CC[C@H]1CC(=O)OC CC/C=C\C[C@H]CO)CC[C@H]5CC=O)OC InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11+,12?/m0/s1 OOYCGMQJIWHWHA-WTSPWBOWSA-N C1CCCC1 C1CCCC1 C1CCCC1 C/C=C\C;CO;COC(C)=O IMPPAT3_PHYID001521 CID_91747178 Opposita-4(15),7(11)-dien-1beta-ol opposita-4(15),7(11)-dien-1β-ol|oppositα-4(15),7(11)-dien-1β-ol|Opposita-4(15),7(11)-dien-1beta-ol CID_91747178 CC(=C[C@@H]1CC[C@]2(C1C(=C)CC[C@@H]2O)C)C CC=C[C@@H]CC[C@]C5C=C)CC[C@@H]6O))))))C))))))C InChI=1S/C15H24O/c1-10(2)9-12-7-8-15(4)13(16)6-5-11(3)14(12)15/h9,12-14,16H,3,5-8H2,1-2,4H3/t12-,13-,14?,15+/m0/s1 CZFKRGCIADMIRY-ZAQQFOKRSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 CC(C)=CC;C=C(C)C;CO IMPPAT3_PHYID001522 CID_91747399 10beta-Hydroxycalamenene 10β-hydroxycalamenene|10beta-Hydroxycalamenene CID_91747399 CC([C@@H]1CC[C@](c2c1cccc2)(C)O)C CC[C@@H]CC[C@]cc6cccc6))))))C)O)))))C InChI=1S/C14H20O/c1-10(2)11-8-9-14(3,15)13-7-5-4-6-12(11)13/h4-7,10-11,15H,8-9H2,1-3H3/t11-,14-/m0/s1 AHVLIYTXCGGTNY-FZMZJTMJSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID001523 CID_6429078 4-Isopropyl-6-methyltetralone 10-nor-Calamenen-10-one|4-isopropyl-6-methyltetral-1-one|4-isopropyl-6-methyltetralone|4-Isopropyl-6-methyltetralone CID_6429078 CHEMBL4090724 CC(C1CCC(=O)c2c1cc(C)cc2)C CCCCCC=O)cc6ccC)cc6))))))))))C InChI=1S/C14H18O/c1-9(2)11-6-7-14(15)12-5-4-10(3)8-13(11)12/h4-5,8-9,11H,6-7H2,1-3H3 KIZXBPVAPQXAMH-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 cC(=O)C IMPPAT3_PHYID001524 CID_91747485 Salsolene ketone salsolene ketone CID_91747485 CC1=CC2CC(C(=O)CC1)CC[C@@H]2C(C)C CC=CCCCC=O)CC8)))CC[C@@H]6CC)C InChI=1S/C15H24O/c1-10(2)14-6-5-12-9-13(14)8-11(3)4-7-15(12)16/h8,10,12-14H,4-7,9H2,1-3H3/b11-8-/t12?,13?,14-/m1/s1 MGLWWZNRAQRXLJ-AZMIWKSBSA-N CC1CCCCC2CCCC1C2 OC1CCCCC2CCCC1C2 O=C1CCC=CC2CCCC1C2 CC=C(C)C;CC(=O)C IMPPAT3_PHYID001525 CID_6429099 Methyl myrtenate methyl myrtenate|methyl myrtenate|Methyl myrtenate|Methyl myrtenate CID_6429099 HOC6PI359B COC(=O)C1=CCC2CC1C2(C)C COC=O)C=CCCCC6C4C)C InChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3 HBIHNNBZGOVTTR-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C(=O)OC)C IMPPAT3_PHYID001526 CID_6782 Diisobutyl phthalate diisobutyl phthalate|isobutyl phthalate CID_6782 CHEMBL1370662 CHEBI:79053 ZINC000000388318 IZ67FTN290 SCHEMBL42787 MolPort-003-926-731 CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C CCCOC=O)cccccc6C=O)OCCC)C))))))))))))))C InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 MGWAVDBGNNKXQV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID001527 CID_12533 Octadecanal octadecanal|stearaldehyde|octandecanal|octadecanal (stearaldehyde)|Octadecanal CID_12533 CHEBI:17034 ZINC000008217412 PH4GZ7JT4C SCHEMBL3471 MolPort-001-787-537 CCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCC=O InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 FWWQKRXKHIRPJY-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001528 CID_5316673 Afzelin 3-rhamnoglucosylkaempferol|afzelin|kaempferol-3-rhamnoside|afzelin|Kaempferol-3-rhamnoside|kaempferol-3-o-α-l-rhamnopyranoside|kaempferol-3-rhamnoside (afzelin)|kaempferol-3-o-α-rhamnoside|kaempferol 3 -rhamnoside|kaempferol 3-rhamnoside CID_5316673 CHEMBL240528 CHEBI:80790 ZINC000015657732 5M86W1YH7O SCHEMBL1689477 MolPort-001-740-515 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 SOSLMHZOJATCCP-AEIZVZFYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID001529 CID_102277991 Agrimol A agrimol a CID_102277991 CCC(C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC)O)C CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CC)C))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CC)C))))OC))))))))O))))))C InChI=1S/C37H46O12/c1-11-16(6)28(40)23-32(44)21(12-19-29(41)17(7)36(48-9)24(34(19)46)26(38)14(2)3)31(43)22(33(23)45)13-20-30(42)18(8)37(49-10)25(35(20)47)27(39)15(4)5/h14-16,41-47H,11-13H2,1-10H3 ALLQLKDRPRORFM-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID001530 CID_194000 Agrimol B agrimol b CID_194000 ZINC000085566811 MolPort-028-600-132 CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(c(c3O)C(=O)CCC)OC)c(c(c2O)C(=O)[C@H](CC)C)O)c(c(c1OC)C)O CCCC=O)ccO)cCccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))C=O)[C@H]CC))C))))O))))))ccc6OC)))C))O InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 BVLHMPZMQVWDGX-INIZCTEOSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID001531 CID_442900 Agrimol C agrimol c CID_442900 CHEBI:2516 ZINC000004098828 CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CCC)))))OC))))))))O InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3 PFWJPXGNICZIQB-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID001532 CID_102402554 Agrimol D agrimol d CID_102402554 CCC(C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC)O)C CCCC=O)ccO)cCccO)cC)ccc6O))C=O)C)))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CC)C))))OC))))))))O))))))C InChI=1S/C35H42O12/c1-10-14(4)26(38)23-31(43)20(11-18-27(39)15(5)34(46-8)22(17(7)36)30(18)42)29(41)21(32(23)44)12-19-28(40)16(6)35(47-9)24(33(19)45)25(37)13(2)3/h13-14,39-45H,10-12H2,1-9H3 IDKGXNVKGGQDOC-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cC(C)=O;cO;cOC IMPPAT3_PHYID001533 CID_102154461 Agrimol E agrimol e CID_102154461 CCC(C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O)C CCCC=O)ccO)cCccO)cC)ccc6O))C=O)C)))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)C)))OC))))))))O))))))C InChI=1S/C33H38O12/c1-9-12(2)24(36)23-30(42)19(10-17-25(37)13(3)32(44-7)21(15(5)34)28(17)40)27(39)20(31(23)43)11-18-26(38)14(4)33(45-8)22(16(6)35)29(18)41/h12,37-43H,9-11H2,1-8H3 UNKYSWLTRWUILS-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cC(C)=O;cO;cOC IMPPAT3_PHYID001534 CID_5316827 Agrimol F agrimol f CID_5316827 ZINC000085487129 CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)C)))OC))))))))O InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3 CIVCQBPNDDPMAT-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID001535 CID_5316836 Agrimol G agrimol g CID_5316836 ZINC000085487133 COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)C(C)C)O COccC)cO)ccc6C=O)CC)C))))O))CccO)cCccO)cC)ccc6O))C=O)CC)C))))OC)))))))ccc6O))C=O)CC)C))))O InChI=1S/C36H44O12/c1-13(2)25(37)22-31(43)20(11-18-28(40)16(7)35(47-9)23(33(18)45)26(38)14(3)4)30(42)21(32(22)44)12-19-29(41)17(8)36(48-10)24(34(19)46)27(39)15(5)6/h13-15,40-46H,11-12H2,1-10H3 FBKJBTAHNUQRBX-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cC(C)=O;cOC;cO IMPPAT3_PHYID001536 CID_161362 Agrimonolide agrimonolide CID_161362 ZINC000006018237 MolPort-035-705-786 COc1ccc(cc1)CC[C@@H]1OC(=O)c2c(C1)cc(cc2O)O COcccccc6))CC[C@@H]OC=O)ccC6)cccc6O)))O InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1 TYFJTEPDESMEHE-HNNXBMFYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1OC(CCC2CCCCC2)CC2CCCCC21 O=C1OC(CCc2ccccc2)Cc2ccccc21 cOC;cC(=O)OC;cO IMPPAT3_PHYID001537 CID_128292 6-[(3-Butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one agrimophol CID_128292 SCHEMBL2313302 CCCC(=O)c1c(O)c(CC2(C)C(=C(C)C(=C(C2=O)C(=O)C(CC)C)O)O)c(c(c1OC)C)O CCCC=O)ccO)cCCC)C=CC)C=CC6=O))C=O)CCC))C))))O)))O))))ccc6OC)))C))O InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3 NQGCBDWQKDAGTK-UHFFFAOYSA-N CC1CCCCC1CC1CCCCC1 OC1CCCCC1CC1CCCCC1 O=C1C=CC=CC1Cc1ccccc1 cO;cC(C)=O;CC(=O)C1=C(O)C(C)=C(O)CC1=O;cOC IMPPAT3_PHYID001538 CID_54682467 Fuscin defuscin CID_54682467 CHEMBL512035 0J373729M0 SCHEMBL2134460 MolPort-046-856-938 O=C1OC(C)C2=C(O)C(=O)C3=C(C2=C1)CCC(O3)(C)C O=COCC)C=CO)C=O)C=CC6=C%10))CCCO6)C)C InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3 OSJKAGRXDVEZQO-UHFFFAOYSA-N CC1CCC2CC(C)C3CCCCC3C2C1 OC1CC2C(CO1)CC(O)C1OCCCC21 O=C1C=C2C(=CC(=O)C3=C2CCCO3)CO1 COC1=C(C)C2=CC(=O)OCC2=C(O)C1=O IMPPAT3_PHYID001539 CID_9817839 Dehydroevodiamine dehydroevodiamine|Dehydroevodiamine CID_9817839 ZINC000103550758 MolPort-047-116-610 CN1c2ccccc2C(=O)N2C1=C1N=c3c(=C1CC2)cccc3 CNcccccc6C=O)NC%10=CN=cc=C5CC9)))cccc6 InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 VXHNSVKJHXSKKM-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=C1c2ccccc2NC2=C3N=c4ccccc4=C3CCN12 CC(=C1N(C)ccC(=O)N1C)N=c IMPPAT3_PHYID001540 CID_5487461 Ellagic acid 4-O-xylopyranoside ellagic acid-4-o-beta-d-xylopyranoside CID_5487461 CHEMBL1939391 CHEBI:167700 ZINC000073158469 O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O O[C@@H]CO[C@H][C@@H][C@H]6O))O))Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1 KNURQRIPZJJYQO-PJIMMEPBSA-N CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23 OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23 O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID001541 CID_359 Phloroglucinol phloroglucin|phloroglucinol|Phloroglucinol CID_359 CHEMBL473159 CHEBI:16204 ZINC000000391883 DHD7FFG6YS SCHEMBL26311 MolPort-000-871-966 Oc1cc(O)cc(c1)O OcccO)ccc6)O InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H QCDYQQDYXPDABM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID001542 CID_44257096 Pilosanol A pilosanol a+|pilosanol a CID_44257096 CHEMBL3959830 CCC(C(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O)C CCCC=O)ccO)cCccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))ccc6OC)))C))O))))))C InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1 AXODAJZSINDBPB-WAUBUFGSSA-N C1CCC(CC2CCCC3CCC(C4CCCCC4)CC32)CC1 C1CCC(CC2CCCC3CCC(C4CCCCC4)OC32)CC1 c1ccc(Cc2cccc3c2OC(c2ccccc2)CC3)cc1 cOC;cC(C)=O;cO;CO IMPPAT3_PHYID001543 CID_44257097 Pilosanol B pilosanol b+|pilosanol b CID_44257097 CHEMBL3889597 ZINC000014656288 COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O COccC)cO)ccc6C=O)CC)C))))O))CccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1 KAAFBPHWBXQTAW-KDYSTLNUSA-N C1CCC(CC2CCCC3CCC(C4CCCCC4)CC32)CC1 C1CCC(CC2CCCC3CCC(C4CCCCC4)OC32)CC1 c1ccc(Cc2cccc3c2OC(c2ccccc2)CC3)cc1 cOC;cO;cC(C)=O;CO IMPPAT3_PHYID001544 CID_44257098 Pilosanol C pilosanol c+|pilosanol c CID_44257098 CHEMBL3908614 ZINC000014656300 CCCC(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O CCCC=O)ccO)cCccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))ccc6OC)))C))O InChI=1S/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1 UYBMYSLWGHMDRE-WXVAWEFUSA-N C1CCC(CC2CCCC3CCC(C4CCCCC4)CC32)CC1 C1CCC(CC2CCCC3CCC(C4CCCCC4)OC32)CC1 c1ccc(Cc2cccc3c2OC(c2ccccc2)CC3)cc1 cOC;cC(C)=O;cO;CO IMPPAT3_PHYID001545 CID_5320755 Pseudoaspidin pseudoaspidin CID_5320755 ZINC000014681710 MolPort-039-339-086 CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1OC)C)O CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6OC)))C))O InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3 ASBDWVACJRRBIZ-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID001546 CID_5320686 Tiliroside "tiliroside|Tiliroside|Tribuloside|tribuloside|kaempferol-3-o-α-l-(2""-e-p-coumaroyl)-glucopyranoside(tiliroside)" CID_5320686 CHEMBL266564 CHEBI:80944 ZINC000017654711 15M04TXR9M SCHEMBL23597 MolPort-001-740-347 O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 DVGGLGXQSFURLP-VWMSDXGPSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1 c/C=C/C(=O)OC;CO;cO[C@@H](C)OC;coc;cO;c=O IMPPAT3_PHYID001547 CID_73193 Tormentic acid tormentic acid|tormentic acid.|jacarandic acid CID_73193 CHEMBL239077 CHEBI:70682 ZINC000043574732 SCHEMBL94231 MolPort-028-599-904 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 OXVUXGFZHDKYLS-BLIWDXROSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID001548 CID_6918774 Corosolic acid 2-alpha-hydroxy ursolic acid|2-hydroxyursolic-acid|2alpha-hydroxyursolic acid|2alpha-hydroxyursolic-acid|corosolic acid|corsolic acid|2α-hydroxyursolic acid|corosolic acid|2-alpha-oh-ursolic acid|ursolic acid,2alpha-hydroxy CID_6918774 CHEMBL391533 CHEBI:67895 ZINC000008829484 AMX2I57A98 SCHEMBL335528 MolPort-020-005-953 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 HFGSQOYIOKBQOW-ZSDYHTTISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID001549 CID_1549106 cis-p-Coumaric acid cis-p-coumaric acid|Cis-p-coumaric acid CID_1549106 CHEMBL2336752 CHEBI:17450 ZINC000004632590 SCHEMBL434720 OC(=O)/C=C\c1ccc(cc1)O OC=O)/C=C\cccccc6))O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- NGSWKAQJJWESNS-UTCJRWHESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)O;cO IMPPAT3_PHYID001550 CID_114776 Isoorientin homoorientin|homooritentin|isoorientin|luteolin-6-c-glucoside|Isoorientin|Luteolin-6-C-glucoside|iso-orientin|isoorientin (luteolin-6-c-glucoside)|orientin, iso CID_114776 CHEMBL239559 CHEBI:17965 ZINC000004349262 A37342TIX1 SCHEMBL23761 MolPort-006-823-901 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 ODBRNZZJSYPIDI-VJXVFPJBSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc IMPPAT3_PHYID001551 CID_5281675 Orientin luteolin 8-c-glucoside|lutexin|orientin|Lutexin|Orientin|luteolin-8-c-glucoside (orientin)|orientin (8-c-beta-d-glucopyranosylluteolin)|4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-d-glucopyranosyl-5,7-dihydroxy- CID_5281675 CHEMBL520866 CHEBI:7781 ZINC000004098560 IAX93XCW6C SCHEMBL25942 MolPort-006-823-878 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1 PLAPMLGJVGLZOV-VPRICQMDSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID001552 CID_1548883 cis-Ferulic acid Ferulic acid, cis-|cis-ferulic acid CID_1548883 CHEBI:76117 ZINC000006004762 SCHEMBL1703377 MolPort-044-726-769 COc1cc(/C=C\C(=O)O)ccc1O COccc/C=C\C=O)O))))ccc6O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3- KSEBMYQBYZTDHS-HYXAFXHYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C\C(=O)O;cO IMPPAT3_PHYID001553 CAS_53846-56-3 Githagoside githagoside OCC1OC(OC2C(O)C(OC3C(OC(C(C3O)O)C)OC3CCC4(C(C3(C)C=O)CCC3(C4CC=C4C3(C)CCC3(C4CC(C)(C)CC3)C(=O)O)C)C)OC(C2OC2OCC(C(C2O)O)O)C)C(C(C1O)O)O OCCOCOCCO)COCCOCCC6O))O))C)))OCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))OCC6OCOCCCC6O))O))O)))))))C)))))))CCC6O))O))O InChI=1S/C53H84O21/c1-23-32(57)36(61)42(74-45-39(64)41(73-44-38(63)35(60)34(59)28(20-54)70-44)40(24(2)69-45)72-43-37(62)33(58)27(56)21-67-43)46(68-23)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,47(65)66)18-16-51(25,52)7/h9,22-24,26-46,54,56-64H,10-21H2,1-8H3,(H,65,66) KSCTXYWWXSLZNR-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)CC1 C1CCC(OC2COC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1 CO;COC(OC)C;COC(C)OC;CC=O;CC=C(C)C;CC(=O)O IMPPAT3_PHYID001554 CID_203 Allantoic acid allantoic acid|allantoic-acid CID_203 CHEBI:30837 ZINC000000895265 02WGT7SHWJ SCHEMBL483061 MolPort-002-915-359 OC(=O)C(NC(=O)N)NC(=O)N OC=O)CNC=O)N)))NC=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N NC(=O)NC(NC(N)=O)C(=O)O IMPPAT3_PHYID001555 CID_204 Allantoin allantoin|dl-allantoin|allantoin|Allantoin|allqntoin|allqntoin CID_204 CHEMBL593429 CHEBI:15676 344S277G0Z SCHEMBL3208 MolPort-001-779-876 NC(=O)NC1NC(=O)NC1=O NC=O)NCNC=O)NC5=O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N CC1CCC(C)C1 OC1CNC(O)N1 O=C1CNC(=O)N1 NC(=O)NC1NC(=O)NC1=O IMPPAT3_PHYID001556 CID_92825 Gypsogenin githagenin|gypsogenin|Gypsogenin CID_92825 CHEMBL2386825 CHEBI:5580 ZINC000004097830 2A9SGC905J SCHEMBL828727 O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C O=C[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 QMHCWDVPABYZMC-MYPRUECHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID001557 CID_101810 Quillaic acid quillaic acid|Quillaic acid CID_101810 CHEMBL260060 CHEBI:8710 ZINC000004097834 69O8E4G02B SCHEMBL867115 MolPort-006-112-162 O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C O=C[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 MQUFAARYGOUYEV-UAWZMHPWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID001558 CID_1752 4-Nonylphenol nonylphenol|p-nonylphenol|4-nonylphenol CID_1752 CHEMBL153062 CHEBI:34440 ZINC000001850497 SCHEMBL15887 MolPort-001-792-012 CCCCCCCCCc1ccc(cc1)O CCCCCCCCCcccccc6))O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 IGFHQQFPSIBGKE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID001559 CID_72965 Ailanthone ailanthione|ailanthone|ailantone|qyassi-moids (ailanthone) CID_72965 CHEMBL161015 CHEBI:2522 ZINC000004097776 SCHEMBL10734384 MolPort-020-005-966 O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 WBBVXGHSWZIJST-RLQYZCPESA-N CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1 CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14 C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14 CC(=O)OC;CC(=CC(=O)C)C;C=C(C)C;CO[C@@](O)(C)C;CO IMPPAT3_PHYID001560 CID_86014459 1-Hydroxycanthin-6-one 1-hydroxycanthin-6-one|1-hydroxy-canthin-6-one|1-hydroxy canthine-6-one CID_86014459 ZINC000014445172 MolPort-035-705-626 Oc1cnc2c3c1c1ccccc1n3c(=O)cc2 Occnccc6cccccc6n9c=O)cc%13 InChI=1S/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H LWYFITNQEPSUDK-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 cO;cnc;cn(c)c;c=O IMPPAT3_PHYID001561 CID_73154 Chaparrinone chaparrinone CID_73154 CHEMBL472016 CHEBI:3578 ZINC000004097779 SCHEMBL1276897 O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@H][C@@]6OC7))O))O))))))C))O))))C InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 VLYMLZRDCSQUQF-RZUZYEBMSA-N CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 CC(=O)OC;CC(=CC(=O)C)C;CO[C@@](O)(C)C;CO IMPPAT3_PHYID001562 CID_483522 1-Methoxycanthinone 1-methoxycanthin-6-one|me ether-1-hydroxycanthin-6-one CID_483522 CHEMBL507610 CHEBI:66700 COc1cnc2c3c1c1ccccc1n3c(=O)cc2 COccnccc6cccccc6n9c=O)cc%13 InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3 LEPXKGXTXIACRO-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 c=O;cOC;cnc;cn(c)c IMPPAT3_PHYID001563 CID_259218 5-Methoxycanthin-6-one 5-methoxycanthin-6-one|5-methoxycanthin-6-one CID_259218 CHEMBL508649 CHEBI:174289 VVM1A8LM35 SCHEMBL12762810 MolPort-039-338-738 COc1cc2nccc3c2n(c1=O)c1ccccc31 COcccncccc6nc%10=O))cccccc96 InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3 TXEFUSAHPIYZHD-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 cOC;cn(c)c;c=O;cnc IMPPAT3_PHYID001564 CID_9991699 Canthin-6-one N-oxide canthin-6-one-3-oxide|canthin-6-one 3-oxide CID_9991699 CHEMBL452235 SCHEMBL12762805 MolPort-039-339-008 [O-][n+]1ccc2c3c1ccc(=O)n3c1c2cccc1 [O-][n+]ccccc6ccc=O)n6cc9cccc6 InChI=1S/C14H8N2O2/c17-13-6-5-12-14-10(7-8-15(12)18)9-3-1-2-4-11(9)16(13)14/h1-8H PMKULNRVYULJPO-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2[nH+]ccc3c4ccccc4n1c23 c[n+]([O-])c;c=O;cn(c)c IMPPAT3_PHYID001565 CID_21680077 1-(4-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethane-1,2-diol 1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline|1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline (ii) CID_21680077 CHEMBL3400673 OCC(c1ncc(c2c1[nH]c1c2cccc1)OC)O OCCcncccc6[nH]cc5cccc6)))))))))OC))))))O InChI=1S/C14H14N2O3/c1-19-11-6-15-13(10(18)7-17)14-12(11)8-4-2-3-5-9(8)16-14/h2-6,10,16-18H,7H2,1H3 QPLPZWZBBAMMRR-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 CO;cnc;c[nH]c;cOC IMPPAT3_PHYID001566 CID_617627 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone 1-acetyl-4-methoxy-beta-carboline CID_617627 CHEMBL3400670 SCHEMBL15727068 COc1cnc(c2c1c1ccccc1[nH]2)C(=O)C COccnccc6cccccc6[nH]9)))))))))C=O)C InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3 XUJDMPJVPVPDFB-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;cnc;c[nH]c;cC(C)=O IMPPAT3_PHYID001567 CID_10317384 (1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione shinjudilactone CID_10317384 CHEMBL164428 ZINC000006488796 O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@]3(O)C(=O)OC4)C)O)C O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@]5O)C=O)OC7))))))))C))O))))C InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,18-,19-,20-/m1/s1 XCAPDGKSNAMUQC-XRFSQBOSSA-N CC1CCC2CC3CC(C)CC4CC5C(C)CCC34C5C2C1 OC1CCC2CC3OC(O)CC4CC5C(O)OCC43C5C2C1 O=C1C=CC2CC3OC(=O)CC4CC5C(=O)OCC43C5C2C1 CC(=O)OC;CC(=CC(=O)C)C;CO;COC(=O)C IMPPAT3_PHYID001568 CID_460537 Shinjulactone A shinjulactone a|Shinjulactone A CID_460537 ZINC000005964491 O=C1O[C@@H]2C[C@H]3C(=C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)O)C O=CO[C@@H]C[C@H]C=C[C@@H][C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))O)))C InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15+,16+,17+,18+,19+,20-/m0/s1 RSGAOKBKALIZEE-UBJSMSQJSA-N CC1CC2CC3CCCCC3C3C4CCC23C(C1)C(C)C4 CC1CC2OCC34C(CC5CCCCC5C23)OC(O)CC14 C=C1CC2OCC34C(CC5C=CCCC5C23)OC(=O)CC14 CC(=O)OC;CC(=CC)C;C=C(C)C;CO[C@@](O)(C)C;CO IMPPAT3_PHYID001569 CID_21148461 Shinjulactone B shinjulactone b|Shinjulactone B CID_21148461 CHEMBL1723340 OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)C(=O)C(=C2[C@@](C3)(C)[C@H]1OC(=O)C=C1C)O OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@]C%11)C)[C@H]OC=O)C=C5C))))))))O InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9-,10+,11-,17+,18+,19-/m1/s1 SRNFRTSVHROPLE-ZUHTXRHNSA-N CC1CCC(C2CC3CC(C)CC4CC(C)CC2C43)C1 OC1CC2CC(O)OC3CC(C4CCC(O)O4)C(C1)C23 O=C1C=C2C(C3C=CC(=O)O3)CC3OC(=O)CC(C1)C23 CO;CC(=O)OC;CC(=O)C(O)=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID001570 CID_71717359 (1R,2R,3R,7S,9R,13R,14S,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-trione shinjulactone c CID_71717359 ZINC000095593940 OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@]1([C@@]4(C3)[C@]3([C@@H]2C(=O)[C@@]1([C@@]3(O)C(=O)C=C4C)O)C)C OC[C@][C@@H]OC=O)C[C@H]6[C@][C@@]C8)[C@][C@@H]%10C=O)[C@@]6[C@@]5O)C=O)C=C9C)))))O))))C)))C InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13-,15-,16+,17+,18-,19+,20+/m0/s1 QUDGSOQXSJGXMH-HDFMWDNXSA-N CC1CC2CC34CCC(C)C5C6C(C)C(C2C(C1)C63)C54 OC1CC2C3C(CC45CCC(O)C6C(C(O)C3C64)C25)O1 O=C1CC2C3C(CC45C=CC(=O)C6C(C(=O)C3C64)C25)O1 CO;CC(=O)OC;CC(=O)C;CC(=CC(=O)C)C IMPPAT3_PHYID001571 CID_101320289 Shinjulactone D shinjulactone d|Shinjulactone D CID_101320289 ZINC000255220821 O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)O O=CO[C@@H]C[C@H][C@H]C)C[C@@H][C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@H][C@@]6OC7))O))O))))))C))O))O InChI=1S/C20H30O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8-13,15-17,21,23-25H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1 JDJXPFSXCMQREH-WJZOWIKTSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3OCC24C(CC2CCCCC2C34)O1 CC(=O)OC;CO[C@@](O)(C)C;CO IMPPAT3_PHYID001572 CID_101320290 Shinjulactone E shinjulactone e|Shinjulactone E CID_101320290 ZINC000238762290 O=C1O[C@@H]2[C@H](O)[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C O=CO[C@@H][C@H]O)[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C InChI=1S/C20H24O8/c1-7-4-10(21)15(25)18(3)12(7)13(23)16-19-6-27-20(26,17(18)19)14(24)8(2)9(19)5-11(22)28-16/h4,9,12-17,23-26H,2,5-6H2,1,3H3/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1 HLTSFJKBESDPAD-LELLMMGLSA-N CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1 CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14 C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14 CC(=O)OC;CO;CC(=CC(=O)C)C;C=C(C)C;CO[C@@](O)(C)C IMPPAT3_PHYID001573 CID_101320291 Shinjulactone F shinjulactone f|Shinjulactone F CID_101320291 ZINC000169642856 OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)C(=O)C1=C2[C@@]2([C@H](C3)C(=CC(=O)[C@@]2(O1)O)C)C OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@][C@H]C%12)C=CC=O)[C@@]6O9)O))))C)))C InChI=1S/C20H22O7/c1-8-4-12(22)20(25)18(3)10(8)5-13-19(7-21)11(6-14(23)26-13)9(2)15(24)16(27-20)17(18)19/h4,9-11,13,21,25H,5-7H2,1-3H3/t9-,10-,11+,13-,18+,19-,20+/m1/s1 UNIQAUSKHLEZCB-IYLYTXHUSA-N CC1CC2CC(C)C3CC4C(C)CCC5CC(C1)C2C3C54 OC1CC2CC(O)C3OC4C(O)CCC5CC(O1)C2C3C54 O=C1CC2CC(=O)C3=C4C2C(CC2C=CC(=O)C(O3)C42)O1 CO;CC(=O)OC;CC1=CC(=O)[C@]2(O)OC(=C(C)C2C1)C(=O)C IMPPAT3_PHYID001574 CID_101320292 Shinjulactone G shinjulactone g|Shinjulactone G CID_101320292 ZINC000238782319 OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)[C@H]([C@@H]([C@@H]2[C@@]1([C@@H](C3)C(=CC(=O)[C@H]1O)C)C)O)O OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)[C@H][C@@H][C@@H]%10[C@@][C@@H]C%12)C=CC=O)[C@H]6O))))C)))C)))O))O InChI=1S/C20H28O7/c1-8-4-12(22)18(26)19(3)10(8)5-13-20(7-21)11(6-14(23)27-13)9(2)15(24)16(25)17(19)20/h4,9-11,13,15-18,21,24-26H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16+,17-,18-,19+,20-/m1/s1 LJFUYRFBAVXLSK-HMQKOHLWSA-N CC1CC2CCCC3C4CC(C)CCC4CC(C1)C23 OC1CCC2CC3OC(O)CC4CCCC(C2C1)C43 O=C1C=CC2CC3OC(=O)CC4CCCC(C2C1)C43 CO;CC(=O)OC;CC(=CC(=O)C)C IMPPAT3_PHYID001575 CID_12305842 Shinjulactone H 1-ketone-chaparrolide|shinjulactone h|Shinjulactone H CID_12305842 ZINC000238758930 O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O O=CO[C@@H]C[C@H][C@H]C)C[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@H]C)[C@@H]C6=O))O))))C)))C)))O InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17,21,23H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,19-,20+/m1/s1 HSTCACQRSLZQHZ-GZPFNNFFSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCC(=O)C3C4C(=O)CCCC4CC(O1)C23 CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID001576 CID_441784 [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-methylbutanoate ailanthinone CID_441784 CHEBI:2521 CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C CCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 GCIFFNDSOLTCAI-FPUKFSPFSA-N CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 CO[C@@](O)(C)C;CC(=O)OC;COC(=O)C;CO;CC(=CC(=O)C)C IMPPAT3_PHYID001577 CID_460541 Shinjulactone K shinjulactone k|Shinjulactone K CID_460541 ZINC000136918242 CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C CC=O)O[C@@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,17-,18-,19+,21-,22+/m1/s1 PTDBSDVVEJXDNB-BNCGWYJDSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)CCCC4CC(O1)C23 CC(=O)OC;CO;CC(=O)C IMPPAT3_PHYID001578 CID_101816929 Shinjulactone L 1-ketone12-ac-chaparrolide|shinjulactone l|Shinjulactone L CID_101816929 ZINC000238738989 CC(=O)O[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C CC=O)O[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H]C%10=O))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,18+,19+,21-,22+/m1/s1 XLQVKFMTKLRTHY-WKIJOOPJSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCC(=O)C3C4C(=O)CCCC4CC(O1)C23 CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID001579 CID_460539 Amarolide amarolide CID_460539 CHEMBL345221 ZINC000006488580 R289636IZ6 O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)C(=O)[C@H]3O)C)C)O O=CO[C@@H]C[C@H][C@H]C)C[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@H]C)C=O)[C@H]6O)))))C)))C)))O InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,16-17,21,24H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,16-,17+,19-,20+/m1/s1 UNWAHVGSROASNT-HXNJGWPRSA-N CC1CC2CC(C)CC3C4C(C)CCCC4CC(C1)C23 OC1CC2CC(O)OC3CC4CCCC(O)C4C(C1)C23 O=C1CC2CC(=O)OC3CC4CCCC(=O)C4C(C1)C23 CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID001580 CID_597266 methyl 9H-pyrido[3,4-b]indole-1-carboxylate methyl-beta-carboline-1-carboxylate|1-methoxycarbonyl-beta-carboline|1-methoxy-carbonyl-β-carboline|1-methoxycarbonyl-β-carboline CID_597266 CHEMBL2229719 ZINC000001095283 SCHEMBL5080656 MolPort-003-876-448 COC(=O)c1nccc2c1[nH]c1c2cccc1 COC=O)cncccc6[nH]cc5cccc6 InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3 FRNCTTUBAHKEBZ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC(=O)OC;cnc;c[nH]c IMPPAT3_PHYID001581 CAS_29913-88-0 Acetylamarolide acetylamarolide CC(=O)OC1C(=O)C(C)C2C3(C1C1(C)C(CC3OC(=O)C2)C(C)CC(C1=O)O)C CC=O)OCC=O)CC)CCC6CC)CCC6OC=O)C%10)))))CC)CCC6=O))O)))))))C InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)17(26)18(19(21)22)28-11(3)23/h9-10,12-15,18-19,24H,6-8H2,1-5H3 HTUPNZUADSZJNJ-UHFFFAOYSA-N CC1CC2CC(C)CC3C4C(C)CCCC4CC(C1)C23 OC1CC2CC(O)OC3CC4CCCC(O)C4C(C1)C23 O=C1CC2CC(=O)OC3CC4CCCC(=O)C4C(C1)C23 COC(C)=O;CC(=O)C;COC(=O)C;CO IMPPAT3_PHYID001582 CID_998 Phenylacetaldehyde 2-phenylacetaldehyde|phenylacetaldehyde|phenylacetaldehyde|Phenyl acetaldehyde|Phenylacetaldehyde|benzeneacetaldehyde|phenylacetaldehyde b|phenylacetaldehydeb|phen ylacetaldehyde|phenylacetaldeh yde|phenylacetaldehyde⁄|Phenylacetaldehyde CID_998 CHEMBL1233464 CHEBI:16424 ZINC000000895323 U8J5PLW9MR SCHEMBL18972 MolPort-001-780-108 O=CCc1ccccc1 O=CCcccccc6 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 DTUQWGWMVIHBKE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID001583 CID_121677 1,1,6-Trimethyl-1,2-dihydronaphthalene 1,1,6-trimethyl-1,2-dihydronaphthalene|dehydro-ar-ionene|1,2-dihydro-1,1,6-trimethylnaphthalene|1,2-dihydro-1,1,6-trimethyl naphthalene|1,2-dihydro-1,1,6-trimethyl-naphthalene|1,2-dihydro-1,1,6-trimethylnaphthalene (dehydro-ar-ionene)|1,1,6-Trimethyl-1,2-dihydronaphthalene CID_121677 CHEBI:89773 ZINC000071254667 01HD1KNX99 SCHEMBL2976550 Cc1ccc2c(c1)C=CCC2(C)C Ccccccc6)C=CCC6C)C InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3 RTUMCNDCAVLXEP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC=CC IMPPAT3_PHYID001584 CID_5283356 2-Undecenal trans-2-undecenal|2-undecenal|(e)-2-undecenal|(e )-2-undecenal|(e)-undec-2-enal|( e )-undec-2-enal|(e)-undecanal-2|2-undecenal* CID_5283356 CHEMBL451328 CHEBI:132843 ZINC000001849946 FNP3S9MG30 SCHEMBL107550 MolPort-003-960-116 CCCCCCCC/C=C/C=O CCCCCCCC/C=C/C=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+ PANBRUWVURLWGY-MDZDMXLPSA-N C/C=C/C=O IMPPAT3_PHYID001585 CID_6429301 (1S,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (z)-β-caryophyllene|caryophyllene (z)|(z)-caryophyllene|( z )-caryophyllene CID_6429301 CHEBI:172932 ZINC000049586678 MolPort-005-909-590 C/C/1=C\CCC(=C)[C@@H]2[C@H](CC1)C(C2)(C)C C/C=C\CCC=C)[C@@H][C@H]CC\9))CC4)C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1 NPNUFJAVOOONJE-BLOBHPOZSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID001586 CID_15094 tau-muurolene tau-muurolene|g-muurolene|¿muurolene|1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene CID_15094 SCHEMBL17629456 CC1=CC2C(CC1)C(=C)CCC2C(C)C CC=CCCCC6))C=C)CCC6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3 WRHGORWNJGOVQY-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC=C(C)C IMPPAT3_PHYID001587 CID_31291 Tetradecanal tetradecanal|tetradecanal|Tetradecanal|Tetradecanal|myristaldehyde|n-tetradecanal|tetradecanal*|Tetradecanal CID_31291 CHEMBL2228569 CHEBI:84067 ZINC000001693894 44AJ2LT15N SCHEMBL18604 MolPort-001-792-110 CCCCCCCCCCCCCC=O CCCCCCCCCCCCCC=O InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3 UHUFTBALEZWWIH-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001588 CID_11085337 alpha-Santalol alpha-santalol|alpha santalol|(Z)-alpha-Santalol|α-santalol|(z)-α-santalol|( z )-α- santalol|α-santalol b|α-z-santalol CID_11085337 CHEMBL512210 ZINC000087496269 15X09F2755 OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C OC/C=C\CC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1 PDEQKAVEYSOLJX-RQGDDBKYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CO;C/C=C(\C)C IMPPAT3_PHYID001589 CID_29075 1-Nonadecene 1-nonadecene|nonadecene|nonadec-1-ene|1-Nonadecene CID_29075 CHEBI:64503 ZINC000085599377 41F44CP2NI SCHEMBL35078 MolPort-001-792-160 CCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCC=C InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 NHLUYCJZUXOUBX-UHFFFAOYSA-N C=CC IMPPAT3_PHYID001590 CID_6429304 trans-gamma-Cadinene trans-γ-cadinene CID_6429304 C=C1CCC2C(C1)[C@H](CC=C2C)C(C)C C=CCCCCC6)[C@H]CC=C6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,10,13-15H,3,5,7-9H2,1-2,4H3/t13-,14?,15?/m1/s1 COEMCKKNQLRLNH-WLYUNCDWSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2C=CCCC2C1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID001591 CID_65571 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione nigakilactone-d|quassin|Quassin CID_65571 CHEMBL517016 CHEBI:8692 ZINC000003978633 QP1YAK6QGK SCHEMBL140454 MolPort-039-052-556 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))OC InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 IOSXSVZRTUWBHC-LBTVDEKVSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;COC(=C(C)C)C(=O)C;CC(=O)OC IMPPAT3_PHYID001592 CID_72964 Neoquassin neoquassin|Neoquassin CID_72964 CHEMBL517757 CHEBI:7512 9MQ0P9426V SCHEMBL1276842 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C)OC COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C))OC InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1 BDQNCUODBJZKIY-NUPPOKJBSA-N CC1CCCC2CC3CCCC4CCC(C)C(C12)C43 OC1CCCC2CC3OCCC4CCC(O)C(C12)C43 O=C1C=CCC2CC3OCCC4C=CC(=O)C(C12)C43 COC(=CC)C(=O)C;COC(=C(C)C)C(=O)C;CC(O)OC IMPPAT3_PHYID001593 CID_44593495 9-Methoxycanthin-6-one N-oxide 1-methoxycanthin-6-one n(3)-oxide CID_44593495 CHEMBL462673 MolPort-039-339-007 COc1ccc2c(c1)n1c(=O)ccc3c1c2cc[n+]3[O-] COcccccc6)nc=O)cccc6c9cc[n+]6[O-] InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 IADUHWGVUSHTRQ-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2[nH+]ccc3c4ccccc4n1c23 cOC;cn(c)c;c=O;c[n+]([O-])c IMPPAT3_PHYID001594 CID_31408 Nopol nopol CID_31408 CHEMBL257332 SCHEMBL114153 MolPort-003-930-540 OCCC1=CCC2CC1C2(C)C OCCC=CCCCC6C4C)C InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3 ROKSAUSPJGWCSM-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID001595 CID_44258317 Isoswertisin isoswertisin|Isoswertisin|8-c-beta-d-glucopyranosylgenkwanin(isoswertisin)|7-o-methylvitexin|7-o-me-vitexin CID_44258317 OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15?,18-,19-,20?,22-/m0/s1 HHPLIFSIFJSIBY-UHJXJGFFSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cOC;coc;c=O;cO IMPPAT3_PHYID001596 CID_101289708 Malabaricol malabaricol|Malabaricol CID_101289708 CC(=CCC[C@@]([C@H]1CC[C@@](O1)(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)(O)C)C CC=CCC[C@@][C@H]CC[C@@]O5)C)[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))))))O)C)))))C InChI=1S/C30H50O3/c1-20(2)10-9-16-29(7,32)25-15-19-30(8,33-25)23-12-11-22-27(5)18-14-24(31)26(3,4)21(27)13-17-28(22,23)6/h10,21-23,25,32H,9,11-19H2,1-8H3/t21-,22+,23+,25+,27-,28+,29-,30-/m0/s1 PCKPKTPZLJKCLF-JSJQDBENSA-N CC1CCC2C(CCC3C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C(C4CCCO4)CCC23)C1 O=C1CCC2C(CCC3C(C4CCCO4)CCC23)C1 CC=C(C)C;COC;CC(=O)C;CO IMPPAT3_PHYID001597 CID_101981707 Epoxymalabaricol epoxymalabaricol|Epoxymalabaricol CID_101981707 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CCC(O1)C(O)(C)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H]5[C@]C)CC[C@@H]O5)[C@]C)CCCO5)CO)C)C))))))))))))))C)))))C InChI=1S/C30H50O4/c1-25(2)19-11-15-28(6)20(27(19,5)16-12-22(25)31)9-10-21(28)29(7)17-14-24(34-29)30(8)18-13-23(33-30)26(3,4)32/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21+,23?,24+,27-,28+,29-,30-/m0/s1 IGBRCPFPYSIPQQ-LRZBMHKOSA-N CC1CCC2C(CCC3C(C4CCC(C5CCCC5)C4)CCC23)C1 OC1CCC2C(CCC3C(C4CCC(C5CCCO5)O4)CCC23)C1 O=C1CCC2C(CCC3C(C4CCC(C5CCCO5)O4)CCC23)C1 CC(=O)C;COC;CO IMPPAT3_PHYID001598 CID_101596920 Malabaricanediol malabaricanediol|Malabaricanediol CID_101596920 CC(CCC[C@@](CCCC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)(O)C)C CCCCC[C@@]CCCC[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C InChI=1S/C30H56O2/c1-21(2)11-9-17-28(6,32)18-10-12-22(3)23-13-14-25-29(23,7)19-15-24-27(4,5)26(31)16-20-30(24,25)8/h21-26,31-32H,9-20H2,1-8H3/t22?,23-,24-,25-,26-,28-,29-,30-/m0/s1 CEPVZBZZNRRGQU-XPYKDVDPSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 CO IMPPAT3_PHYID001599 CID_638667 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone 1-acetyl-beta-carboline|1-acetyl-beta-carboline (i) CID_638667 CHEMBL1682931 CHEBI:69598 ZINC000013305154 SCHEMBL4069498 MolPort-039-338-922 CC(=O)c1nccc2c1[nH]c1c2cccc1 CC=O)cncccc6[nH]cc5cccc6 InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 NXZSUJKPVSDFNF-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cC(C)=O;cnc IMPPAT3_PHYID001600 CID_5317256 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole crenatine|1-ethyl-4-methoxy-beta-carboline(crenatine) CID_5317256 CHEMBL3400668 ZINC000014589897 MolPort-035-705-627 CCc1ncc(c2c1[nH]c1c2cccc1)OC CCcncccc6[nH]cc5cccc6)))))))))OC InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3 LWWRUTVIAQDHRE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cnc;cOC IMPPAT3_PHYID001601 CID_64961 9H-Pyrido[3,4-B]indole β-carboline|9h-pyrido[3,4-b]indole|norharman|norharmane|Norharman|Norharmane|beta-carboline|harman, nor CID_64961 CHEMBL275224 CHEBI:109895 ZINC000000066039 94HMA1I78O SCHEMBL25834 MolPort-000-141-389 c1ccc2c(c1)[nH]c1c2ccnc1 cccccc6)[nH]cc5ccnc6 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H AIFRHYZBTHREPW-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cnc;c[nH]c IMPPAT3_PHYID001602 CID_11349 3-Hydroxyflavone flavon-3-ol|flavonol|flavonols CID_11349 CHEMBL294009 CHEBI:5078 ZINC000000057675 ZTG9LSS5QH SCHEMBL20246 MolPort-000-675-877 O=c1c(O)c(oc2c1cccc2)c1ccccc1 O=ccO)cocc6cccc6)))))))cccccc6 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H HVQAJTFOCKOKIN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 c=O;cO;coc IMPPAT3_PHYID001603 CID_49866283 Excelsin excelsin|excelsin|Excelsin CID_49866283 CHEMBL1224742 CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)C CCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))OC7))O))))))))))))C InChI=1S/C25H36O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-19,22,26-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,14+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 OQQPVKBRTSQMEC-VCVHXTQBSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1 CO[C@@](O)(C)C;CC(=O)OC;COC(=O)C;CO;CC(=CC)C IMPPAT3_PHYID001604 CID_441796 Glaucarubinone glaucarubinone|Glaucarubinone CID_441796 CHEMBL458347 CHEBI:5371 ZINC000008221333 SCHEMBL1276887 CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)(O)C CC[C@@]C=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))O)C InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1 WRBGCYVAJRRQKP-STDAJNJZSA-N CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 CO[C@@](O)(C)C;CO;COC(C)=O;COC(=O)C;CC(=CC(=O)C)C IMPPAT3_PHYID001605 CID_225484 Glaucarubol glaucarubol|Glaucarubol CID_225484 CHEMBL1719883 O=C1OC2CC3C(=CC(C(C3(C3C42C(C1O)C(C)C(C3(OC4)O)O)C)O)O)C O=COCCCC=CCCC6CC%10CC%14O))CC)CC6OC7))O))O))))))C))O))O)))C InChI=1S/C20H28O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-15,17,21-24,26H,5-6H2,1-3H3 YJIBLZYQKYKXFP-UHFFFAOYSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1 COC(=O)C;CC=C(C)C;CO;COC(O)(C)C IMPPAT3_PHYID001606 CID_207235 Glaucarubol-15-isovalerate glaucarubol-15-isovalerate|Glaucarubol 15-isovalerate CID_207235 CC(CC(=O)O[C@H]1C(=O)O[C@H]2C34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(CO3)O)C CCCC=O)O[C@H]C=O)O[C@H]C[C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))CO7))O)))))))))))))C InChI=1S/C25H36O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)24(31)9-32-25(17)15(33-21(18)30)8-13-11(3)7-14(26)20(29)23(13,5)22(24)25/h7,10,12-15,17-20,22,26,28-29,31H,6,8-9H2,1-5H3/t12-,13+,14+,15-,17-,18-,19-,20-,22+,23-,24+,25?/m1/s1 GMYKJSSPAJVBRH-ONAYGAPCSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3COC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3COC24C(CC2C=CCCC2C34)O1 CO;CC(=O)OC;COC(=O)C;CC(=CC)C;COC IMPPAT3_PHYID001607 CID_101232102 3,4-Dihydroexcelsin 13,18-dihydroexcelsin CID_101232102 CCCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)[C@H](C)C[C@@H]([C@H]1O)O)C)(OC3)O)C CCCCC=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)[C@H]C)C[C@@H][C@H]6O))O)))))C)))OC7))O))))))))))))C InChI=1S/C26H40O9/c1-6-7-11(2)21(30)35-18-17-13(4)19(28)26(32)23-24(5)14(12(3)8-15(27)20(24)29)9-16(34-22(18)31)25(17,23)10-33-26/h11-20,23,27-29,32H,6-10H2,1-5H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20-,23-,24-,25+,26+/m1/s1 ISKAQULRAKKTGV-AMUZVUSFSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3OCC24C(CC2CCCCC2C34)O1 CO[C@@](O)(C)C;CC(=O)OC;COC(=O)C;CO IMPPAT3_PHYID001608 CID_335 o-Cresol o-cresol|o-cresol|2-methylphenol|2-methyl-phenol CID_335 CHEMBL46931 CHEBI:28054 ZINC000000901022 YW84DH5I7U SCHEMBL16002 MolPort-019-369-022 Cc1ccccc1O Ccccccc6O InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 QWVGKYWNOKOFNN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID001609 CID_5320191 (2E,6E)-Nona-2,6-dien-1-ol 2,6-nonadien-1-ol|2,6-nonadienol|cucumber alcohol|2,6-Nonadien-1-ol CID_5320191 ZINC000002012062 SCHEMBL162446 CC/C=C/CC/C=C/CO CC/C=C/CC/C=C/CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+ AMXYRHBJZOVHOL-DYWGDJMRSA-N C/C=C/C;CO IMPPAT3_PHYID001610 CID_5352800 Phytadiene 1 phytadiene CID_5352800 SCHEMBL5949612 C=C/C(=C/CCC(CCCC(CCCC(C)C)C)C)/C C=C/C=C/CCCCCCCCCCCC)C)))))C)))))C)))))/C InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,12,17,19-20H,1,8-11,13-16H2,2-6H3/b18-12+ HNTNJYMWJHGCBD-LDADJPATSA-N C=C/C(C)=C/C IMPPAT3_PHYID001611 CID_38762 Ethyl pentadecanoate ethyl pentadecanoate CID_38762 CHEBI:172144 ZINC000070454448 HJ2A096Y4T SCHEMBL547039 CCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCC=O)OCC InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3 PTEYJUIKYIKULL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001612 CID_7984 Oxacycloheptadecan-2-one 16-hexadecanolide|oxacycloheptadecan-2-one CID_7984 CHEMBL3189021 ZINC000003875762 64E2HO00C7 SCHEMBL111372 O=C1CCCCCCCCCCCCCCCO1 O=CCCCCCCCCCCCCCCCO%17 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 LOKPJYNMYCVCRM-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID001613 CAS_2462-85-3 9,12-Octadecadienoic acid methyl ester 9,12-octadecadienoic acid methyl ester CCCCCC=CCC=CCCCCCCCC(=O)OC CCCCCC=CCC=CCCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3 WTTJVINHCBCLGX-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID001614 CID_441794 Simarubaceae glaucarubin CID_441794 CHEMBL1997250 CHEBI:5370 ZINC000008221332 EH6H7VS52J CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C CC[C@@]C=O)O[C@H]C=O)O[C@H][C@@][C@@H]6[C@@H]C)[C@@H]O)[C@@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))OC7))O))))))))))))O)C InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1 LZKVXMYVBSNXER-YZPKDWIXSA-N CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1 CO[C@@](O)(C)C;CO;COC(C)=O;COC(=O)C;CC(=CC)C IMPPAT3_PHYID001615 CID_5318214 7-O-Methylluteolin 7-o-methylluteolin|7-o-methyl luteolin|luteolin-7-methyl ether|Luteolin 7-methyl ether CID_5318214 CHEMBL183745 CHEBI:168675 ZINC000014813714 732GA1Z079 SCHEMBL4203893 MolPort-001-740-950 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O)))cccccc6)O))O InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 RRRSSAVLTCVNIQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID001616 CID_68241 2,6-Dimethylbenzoquinone 2,6-dimethylbenzoquinone CID_68241 CHEMBL150643 ZINC000001758822 HET5TF8ZGO SCHEMBL21463 MolPort-003-940-973 O=C1C=C(C)C(=O)C(=C1)C O=CC=CC)C=O)C=C6)C InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3 SENUUPBBLQWHMF-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=CC(=O)C=C(C)C1=O IMPPAT3_PHYID001617 CID_101113617 Ailanthol ailanthol CID_101113617 O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@@H]3C1=CO[C@H](C1)[C@@H]1OC1(C)C)C2)C)O)C O[C@@H]CC[C@][C@H]C6C)C))C[C@H][C@@][C@@H]6CC[C@][C@]6CC[C@@H]5C=CO[C@H]C5)[C@@H]OC3C)C)))))))))))C3))))))C))O))))C InChI=1S/C30H46O4/c1-25(2)21-14-23(32)28(6)20(27(21,5)10-9-22(25)31)8-11-29-16-30(28,29)12-7-18(29)17-13-19(33-15-17)24-26(3,4)34-24/h15,18-24,31-32H,7-14,16H2,1-6H3/t18-,19-,20-,21+,22-,23-,24+,27-,28+,29-,30-/m1/s1 SUFZQEDPLSRMBD-UFNWJZIMSA-N C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1CCC(C2CC2)C1 C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1COC(C2CO2)C1 C1=C(C2CCC34CC23CCC2C3CCCCC3CCC24)CC(C2CO2)O1 CO;CC1=COCC1;CC1(C)O[C@H]1C IMPPAT3_PHYID001618 CID_11979920 Oleoresin tumeric oleoresin CID_11979920 O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O.COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O.COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O InChI=1S/C21H20O6.C20H18O5.C19H16O4/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14;20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h3-12,24-25H,13H2,1-2H3;2-12,21,24H,13H2,1H3;1-12,20-21H,13H2/b7-3+,8-4+;9-4+,10-5+;11-5+,12-6+ IYXGMLAORQQRHW-LITQUBMNSA-N c/C=C/C(C)=O;cO;cOC IMPPAT3_PHYID001619 CID_5281603 Axillarin axillarin|quercetagetin 3,6-dimethyl ether|3', 4', 5,7-tetrahydroxy-3,6-dimethoxyflavone|axillarin|Quercetagetin 3,6-dimethyl ether|Flavone, 3',4' 5,7-tetrahydroxy-3,6-dimethoxy|quercetagetin-3,6-dimethyl ether CID_5281603 CHEMBL487810 CHEBI:2941 SCHEMBL1155670 MolPort-001-740-298 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC COccO)cccc6O))c=O)cco6)cccccc6)O))O))))))OC InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 KIGVXRGRNLQNNI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001620 CID_520384 beta-Thujene thujene|Thujene|β-thujene|beta-thujene CID_520384 CHEBI:138047 SCHEMBL379391 CC1C=CC2(C1C2)C(C)C CCC=CCC5C3))CC)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 GJYKUZUTZNTBEC-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=CC IMPPAT3_PHYID001621 CID_7643 Methyl 3-phenylpropionate methyl dihydrocinnamate|methyl 3-phenylpropanoate|methyl 3-phenylpropionate|methyl hydrocinnamate CID_7643 CHEMBL2252087 CHEBI:89875 ZINC000000396313 111LC1GI10 SCHEMBL168711 MolPort-002-040-582 COC(=O)CCc1ccccc1 COC=O)CCcccccc6 InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 RPUSRLKKXPQSGP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID001622 CID_78153 2-Isopropyl-4-methylphenol 4-methyl-2-isopropylphenol (isothymol)|2-Isopropyl-4-methylphenol CID_78153 CHEMBL2288299 ZINC000001691010 RIM60IN3PY SCHEMBL852892 MolPort-006-116-196 Cc1ccc(c(c1)C(C)C)O Ccccccc6)CC)C)))O InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3 DSTPUJAJSXTJHM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID001623 CID_6429166 (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate (e)-5-hydroxy-2-isopropenyl-5-methylhex-3-enyl acetate CID_6429166 CC(=O)OCC(C(=C)C)/C=C/C(O)(C)C CC=O)OCCC=C)C))/C=C/CO)C)C InChI=1S/C12H20O3/c1-9(2)11(8-15-10(3)13)6-7-12(4,5)14/h6-7,11,14H,1,8H2,2-5H3/b7-6+ VJCYZSSRCAPSRC-VOTSOKGWSA-N COC(C)=O;C=C(C)C;C/C=C/C;CO IMPPAT3_PHYID001624 CID_6429175 Lavandulyl propionate lavandulyl propionate CID_6429175 CCC(=O)OCC(C(=C)C)CCC(=C)C CCC=O)OCCC=C)C))CCC=C)C InChI=1S/C13H22O2/c1-6-13(14)15-9-12(11(4)5)8-7-10(2)3/h12H,2,4,6-9H2,1,3,5H3 MUZPKOFBDLINTJ-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID001625 CID_6429154 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate 2-isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate CID_6429154 CC(=O)OCC(C(=C)C)CC(=O)C(=C)C CC=O)OCCC=C)C))CC=O)C=C)C InChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3 YIMBTHHLSRBHFF-UHFFFAOYSA-N COC(C)=O;C=C(C)C;C=C(C)C(C)=O IMPPAT3_PHYID001626 CID_6429158 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate|4-hydroxy-2-isopropenyl-5-methylhex-5-enyl acetate,epimer CID_6429158 CC(=O)OCC(C(=C)C)CC(C(=C)C)O CC=O)OCCC=C)C))CCC=C)C))O InChI=1S/C12H20O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11-12,14H,1,3,6-7H2,2,4-5H3 WZDDZSJLPOFSIZ-UHFFFAOYSA-N COC(C)=O;C=C(C)C;CO IMPPAT3_PHYID001627 CID_527270 Lavandulyl isobutyrate lavandulyl isobutyrate CID_527270 CC(=CCC(C(=C)C)COC(=O)C(C)C)C CC=CCCC=C)C))COC=O)CC)C))))))))C InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3 HPBLXFPAJRUZKY-UHFFFAOYSA-N CC=C(C)C;C=C(C)C;COC(C)=O IMPPAT3_PHYID001628 CID_6429155 3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene 3,9-diepi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene|3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene|9-epi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene|3,6,6,9-bis-epoxyfarnesa-1,7(14),10-triene|3-epi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene|3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene CID_6429155 C=CC1(C)CCC2(O1)OC(CC2=C)C=C(C)C C=CCC)CCCO5)OCCC5=C)))C=CC)C InChI=1S/C15H22O2/c1-6-14(5)7-8-15(17-14)12(4)10-13(16-15)9-11(2)3/h6,9,13H,1,4,7-8,10H2,2-3,5H3 WKVFNUBTMXSGNM-UHFFFAOYSA-N CC1CCCC12CCCC2 CC1CCOC12CCCO2 C=C1CCOC12CCCO2 C=CC;C=C1CCOC1(C)OC;CC=C(C)C IMPPAT3_PHYID001629 CID_6429153 1,2-Dehydrosesquicineole 1,2-dehydrosesquicineole CID_6429153 CC(=CCCC1(C)O[C@]2(C)CCC1=CC2)C CC=CCCCC)O[C@]C)CCC6=CC6)))))))))))C InChI=1S/C15H24O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6-7H,5,8-11H2,1-4H3/t14-,15?/m0/s1 GWHXPRLXLILZQF-MLCCFXAWSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1=C2CCC(C1)OC2 CC=C(C)C;COC IMPPAT3_PHYID001630 CHEMSPIDER_4934544 (E)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate (e)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate CC(=C)C(/C=C/C(O)(C)C)COC(=O)C(C)C CC=C)C/C=C/CO)C)C))))COC=O)CC)C InChI=1S/C14H24O3/c1-10(2)12(7-8-14(5,6)16)9-17-13(15)11(3)4/h7-8,11-12,16H,1,9H2,2-6H3/b8-7+ RGOXNJSZBDJLHQ-BQYQJAHWSA-N C=C(C)C;C/C=C/C;CO;COC(C)=O IMPPAT3_PHYID001631 CHEMSPIDER_4934550 Lavandulyl 2-methylbutyrate lavandulyl 2-methylbutyrate CCC(C(=O)OCC(C(=C)C)CCC(=C)C)C CCCC=O)OCCC=C)C))CCC=C)C))))))))C InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h13-14H,2,4,7-10H2,1,3,5-6H3 IBKFLDWCDDVSDC-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID001632 CID_6429174 Lavandulyl 3-methylbutyrate lavandulyl 3-methylbutyrate CID_6429174 CC(CC(=O)OCC(C(=C)C)CCC(=C)C)C CCCC=O)OCCC=C)C))CCC=C)C)))))))))C InChI=1S/C15H26O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h12,14H,1,5,7-10H2,2-4,6H3 FXRBIJGTVLCHGJ-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID001633 CID_6429159 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate CID_6429159 CC(=C)C(CC(C(=C)C)O)COC(=O)C(C)C CC=C)CCCC=C)C))O)))COC=O)CC)C InChI=1S/C14H24O3/c1-9(2)12(7-13(15)10(3)4)8-17-14(16)11(5)6/h11-13,15H,1,3,7-8H2,2,4-6H3 JRPNUBRUVFUHGJ-UHFFFAOYSA-N C=C(C)C;CO;COC(C)=O IMPPAT3_PHYID001634 CID_5316534 Dendrolasin dendrolasin|dendrolasin|Dendrolasin|denderalasin|Dendrolasin CID_5316534 CHEBI:80721 ZINC000005158581 SCHEMBL11886113 C/C(=C\CCc1cocc1)/CCC=C(C)C C/C=C\CCccocc5))))))))/CCC=CC)C InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+ LZBXPXAOYQVZEC-RIYZIHGNSA-N C1CCCC1 C1CCOC1 c1ccoc1 C/C=C(\C)C;coc;CC=C(C)C IMPPAT3_PHYID001635 CID_6429045 2-Methylbutyl 3-phenylpropanoate 2-methylbutyl 3-phenylpropanoate CID_6429045 SCHEMBL19024791 CCC(COC(=O)CCc1ccccc1)C CCCCOC=O)CCcccccc6)))))))))))C InChI=1S/C14H20O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 VZQROVHKJNZZDN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID001636 CID_6429164 (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate (e)-5-hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate CID_6429164 CCC(C(=O)OCC(C(=C)C)/C=C/C(O)(C)C)C CCCC=O)OCCC=C)C))/C=C/CO)C)C))))))))C InChI=1S/C15H26O3/c1-7-12(4)14(16)18-10-13(11(2)3)8-9-15(5,6)17/h8-9,12-13,17H,2,7,10H2,1,3-6H3/b9-8+ PDMUAEHZDPIZMR-CMDGGOBGSA-N COC(C)=O;C=C(C)C;C/C=C/C;CO IMPPAT3_PHYID001637 CID_6429165 (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 3-methylbutyrate (e)-5-hydroxy-2-isopropenyl-5-methylhex-3-enyl 3-methylbutyrate CID_6429165 CC(CC(=O)OCC(C(=C)C)/C=C/C(O)(C)C)C CCCC=O)OCCC=C)C))/C=C/CO)C)C)))))))))C InChI=1S/C15H26O3/c1-11(2)9-14(16)18-10-13(12(3)4)7-8-15(5,6)17/h7-8,11,13,17H,3,9-10H2,1-2,4-6H3/b8-7+ GEUJVWYWFCONDI-BQYQJAHWSA-N COC(C)=O;C=C(C)C;C/C=C/C;CO IMPPAT3_PHYID001638 CID_6429156 3,6-diepi-6,9-Epoxyfarnesa-1,7(14),10-trien-3-ol 6,9-epoxyfarnesa-1,7(14),10-trien-3-ol|3,6-diepi-6,9-epoxyfarnesa-1,7(14),10-trien-3-ol|3-epi-6,9-epoxyfarnesa-1,7(14),10-trien-3-ol|6-epi-6,9-epoxyfarnesa-1,7(14),10-trien-3-ol|3,6-diepi-6,9-Epoxyfarnesa-1,7(14),10-trien-3-ol CID_6429156 C=CC(CCC1OC(CC1=C)C=C(C)C)(O)C C=CCCCCOCCC5=C)))C=CC)C))))))))O)C InChI=1S/C15H24O2/c1-6-15(5,16)8-7-14-12(4)10-13(17-14)9-11(2)3/h6,9,13-14,16H,1,4,7-8,10H2,2-3,5H3 LJPFBTWRZZGKFP-UHFFFAOYSA-N CC1CCCC1 CC1CCOC1 C=C1CCOC1 C=CC;COC;C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID001639 CID_520040 Pentyl 3-phenylpropanoate n-pentyl 3-phenylpropanoate CID_520040 SCHEMBL19920977 CCCCCOC(=O)CCc1ccccc1 CCCCCOC=O)CCcccccc6 InChI=1S/C14H20O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3 ZCOWYOGEJLZCOM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID001640 CID_6429157 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl 2-methylbutyrate 4-hydroxy-2-isopropenyl-5-methylhex-5-enyl 2-methylbutyrate CID_6429157 CCC(C(=O)OCC(C(=C)C)CC(C(=C)C)O)C CCCC=O)OCCC=C)C))CCC=C)C))O)))))))C InChI=1S/C15H26O3/c1-7-12(6)15(17)18-9-13(10(2)3)8-14(16)11(4)5/h12-14,16H,2,4,7-9H2,1,3,5-6H3 YQYGOUBLFZCTSE-UHFFFAOYSA-N COC(C)=O;C=C(C)C;CO IMPPAT3_PHYID001641 CID_6429168 (E,E)-Farnesa-1,6,9-trien-3,11-diol (e,e)-farnesa-1,6,9-trien-3,11-diol CID_6429168 C=CC(CC/C=C(/C/C=C/C(O)(C)C)\C)(O)C C=CCCC/C=C/C/C=C/CO)C)C)))))\C)))))O)C InChI=1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10+ WPGYCMWKXXCJMW-JPTKLRQTSA-N C=CC;C/C=C(/C)C;C/C=C/C;CO IMPPAT3_PHYID001642 CID_6429090 (Z)-Hex-3-enyl 3-phenylpropanoate (z)-hex-3-enyl 3-phenylpropanoate CID_6429090 CC/C=C\CCOC(=O)CCc1ccccc1 CC/C=C\CCOC=O)CCcccccc6 InChI=1S/C15H20O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-10H,2,8,11-13H2,1H3/b4-3- AIYOLSZNDXXKPH-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;COC(C)=O IMPPAT3_PHYID001643 CID_6429163 (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate (e)-3-hydroxyfarnesa-1,6,10-trien-9-yl isobutyrate CID_6429163 C=CC(CC/C=C(/CC(OC(=O)C(C)C)C=C(C)C)\C)(O)C C=CCCC/C=C/CCOC=O)CC)C))))C=CC)C)))))\C)))))O)C InChI=1S/C19H32O3/c1-8-19(7,21)11-9-10-16(6)13-17(12-14(2)3)22-18(20)15(4)5/h8,10,12,15,17,21H,1,9,11,13H2,2-7H3/b16-10+ FSIHKFFUYHQELZ-MHWRWJLKSA-N C=CC;C/C=C(/C)C;COC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID001644 CID_6429162 (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate (e)-3-hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate CID_6429162 CCC(C(=O)OC(C=C(C)C)C/C(=C/CCC(C=C)(O)C)/C)C CCCC=O)OCC=CC)C)))C/C=C/CCCC=C))O)C)))))/C))))))C InChI=1S/C20H34O3/c1-8-17(6)19(21)23-18(13-15(3)4)14-16(5)11-10-12-20(7,22)9-2/h9,11,13,17-18,22H,2,8,10,12,14H2,1,3-7H3/b16-11+ GPAYZXDFRBRXPA-LFIBNONCSA-N COC(C)=O;CC=C(C)C;C/C=C(/C)C;C=CC;CO IMPPAT3_PHYID001645 CID_61275 Nerol oxide nerol oxide|neroloxide|2h-pyran, 3,6-dihydro-4-methyl-2-(2- methyl-1-propenyl)-|neryl oxide|Nerol oxide CID_61275 CHEBI:144705 NSW8112Y7S SCHEMBL1471767 CC(=CC1OCC=C(C1)C)C CC=CCOCC=CC6)C)))))))C InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 FRISMOQHTLZZRP-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1=CCOCC1 CC=C(C)C;COC IMPPAT3_PHYID001646 CID_5280666 Chrysoeriol chrysoeriol|chrysoeriol|chrysoseriol|scoparol(α-amyrin)|luteolin 3'-methyl ether CID_5280666 CHEMBL214321 CHEBI:16514 ZINC000000519621 Q813145M20 SCHEMBL293757 MolPort-002-511-856 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6O))))ccc=O)cco6)cccc6O)))O InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001647 CID_5281666 Kaempferide kaempferide|methylkaempferol|Kaempferide CID_5281666 CHEMBL40919 CHEBI:6099 ZINC000006411540 508XL61MPD SCHEMBL426774 MolPort-000-165-394 COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID001648 CID_6442458 [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate ajugacumbin b CID_6442458 C/C=C(/C(=O)OC[C@@]12[C@@H](O)C[C@H]([C@]([C@H]1CCCC12CO1)(C)CCC1=CC(=O)OC1)C)\C C/C=C/C=O)OC[C@@][C@@H]O)C[C@H][C@][C@H]6CCCC%10CO3)))))))C)CCC=CC=O)OC5))))))))C))))))))\C InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1 OPIBUIPAAPHGEN-ZRBKXSIYSA-N CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 C/C=C(\C)C(=O)OC;CO;CC1(C)CO1;CC1=CC(=O)OC1 IMPPAT3_PHYID001649 CID_101370736 Ajugamacrin B ajugamacrin b CID_101370736 CCC(C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@@H](C)C[C@H]([C@@]2([C@@H]1C(CC[C@]12CO1)OC(=O)C)COC(=O)C)OC(=O)C)C CCCC=O)O[C@H]C=CC=O)OC5)))))C[C@@]C)[C@@H]C)C[C@H][C@@][C@@H]6CCC[C@@]6CO3)))))OC=O)C)))))COC=O)C)))))OC=O)C)))))))))))C InChI=1S/C31H44O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3/t17?,18-,23?,24-,25+,27+,29-,30+,31+/m0/s1 JPFTWOXTEMZXOG-TZSZWNSHSA-N CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 CC(=O)OC;CC1=CC(=O)OC1;C[C@]1(C)CO1;COC(C)=O IMPPAT3_PHYID001650 CID_12136681 Ajugapantin A ajugapantin a CID_12136681 CHEMBL522544 CHEBI:69885 ZINC000042890374 CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1[C@@H](CC[C@@]12CO1)OC(=O)C)(C)C[C@@H](C1=CC(=O)OC1)OC(=O)C)C CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6[C@@H]CC[C@]%10CO3)))))OC=O)C)))))C)C[C@@H]C=CC=O)OC5)))))OC=O)C))))))C InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1 KBIJVGBQDPMKKO-BAOLRMIKSA-N CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 COC(C)=O;CC(=O)OC;C[C@@]1(C)CO1;CC1=CC(=O)OC1 IMPPAT3_PHYID001651 CID_61743 9-Decenoic acid 9-decenoic acid|caproleic acid CID_61743 CHEBI:32381 ZINC000001850646 U2E27P3TGK SCHEMBL94016 MolPort-000-153-810 C=CCCCCCCCC(=O)O C=CCCCCCCCC=O)O InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12) KHAVLLBUVKBTBG-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID001652 CID_485711 Epibetulinic acid 3-epi-betulinic acid|epibetulinic acid|Epibetulinic acid CID_485711 CHEMBL519059 ZINC000004716552 SCHEMBL1049971 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 QGJZLNKBHJESQX-ULZDWRHHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID001653 CID_2181 Anabasine anabasine CID_2181 CHEMBL280963 CHEBI:28986 SCHEMBL117530 MolPort-000-145-770 C1CCC(NC1)c1cccnc1 CCCCNC6))ccccnc6 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2 MTXSIJUGVMTTMU-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)NC1 c1cncc(C2CCCCN2)c1 cnc;CNC IMPPAT3_PHYID001654 CID_442166 Ankorine ankorine|ankorine CID_442166 CHEMBL4568442 CHEBI:2740 SCHEMBL3133048 OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1O)OC OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6O))OC InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1 UYQRWUWLBSTWCM-XEZPLFJOSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCN1CCCCC21 c1ccc2c(c1)CCN1CCCCC21 CO;CN(C)C;cOC;cO IMPPAT3_PHYID001655 CID_56842090 5H-2-Pyrindin-6-ol, 6,7-dihydro-7-methyl-, (6R-cis)- gentialutine|isogentialutine|Isogentialutine|gentialutine|Venoterpine|venoterpine CID_56842090 O[C@@H]1Cc2c([C@@H]1C)cncc2 O[C@@H]Ccc[C@@H]5C))cncc6 InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3/t6-,9+/m0/s1 IOIGOIPHPUCFOB-IMTBSYHQSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 CO;cnc IMPPAT3_PHYID001656 CID_101277332 Alangidiol alangidiol|alangidiol (triterpene c)|alangidiol (triterpene c) CID_101277332 CC([C@H]1CC[C@]2([C@]1(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)O)C CC[C@H]CC[C@][C@]5C)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)))))C InChI=1S/C30H52O2/c1-19(2)20-11-16-30(32)23-10-9-22-26(5)14-13-24(31)25(3,4)21(26)12-15-28(22,7)29(23,8)18-17-27(20,30)6/h19-24,31-32H,9-18H2,1-8H3/t20-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1 DNXPKFMWGNHGAW-KVPMBGHQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID001657 CID_442159 Alangimarckine alangimarckine|alangimarkine|alangimarckine CID_442159 CHEMBL4449277 CHEBI:2536 ZINC000004098011 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)cc(c(c3O)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))cccc6O))OC)))OC InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1 BZIKDLPHKDIUHH-PCYHDRSOSA-N C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 cOC;CN(C)C;CNC;c[nH]c;cO IMPPAT3_PHYID001658 CID_165003 Deoxytubulosine deoxytubulosine|deoxytubulosine|Deoxytubulosine CID_165003 CHEMBL4212545 CHEBI:4433 ZINC000004102226 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))cccc6)OC)))OC InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1 AVJZNOIWPGXYKM-LXFCCGDJSA-N C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 cOC;CN(C)C;CNC;c[nH]c IMPPAT3_PHYID001659 CID_5283662 Episterol 24-methyl-cholest-7-en-3-beta-ol|episterol|Episterol|24-methylcholest-7-en-3beta-ol CID_5283662 CHEBI:23929 O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C O[C@H]CC[C@][C@H]C6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))))))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1 BTCAEOLDEYPGGE-JVAZTMFWSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID001660 CID_102117195 Isoalangidiol isoalangidiol|Isoalangidiol|isoalangidiol (triterpene b) CID_102117195 CC([C@H]1CC[C@]2([C@]1(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)O)C CC[C@H]CC[C@][C@]5C)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))O)))))C InChI=1S/C30H52O2/c1-19(2)20-11-16-30(32)23-10-9-22-26(5)14-13-24(31)25(3,4)21(26)12-15-28(22,7)29(23,8)18-17-27(20,30)6/h19-24,31-32H,9-18H2,1-8H3/t20-,21+,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1 DNXPKFMWGNHGAW-SPEATPJRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID001661 CID_442195 Cephaeline cephaeline|cephaeline CID_442195 CHEMBL255708 CHEBI:3533 ZINC000003871989 QA971541A1 SCHEMBL181711 MolPort-001-742-665 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 DTGZHCFJNDAHEN-OZEXIGSWSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;CNC;cO IMPPAT3_PHYID001662 CID_72341 Tubulosine marckine|tubulosine|Marckine|Tubulosine|tubulosine (al 64) CID_72341 CHEMBL518568 CHEBI:9775 ZINC000003954386 112A6Z7SN5 SCHEMBL1920742 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6))O))))))))))))))))cccc6)OC)))OC InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1 JRVWIILYWSBUMC-PRUVNFMMSA-N C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 cOC;CN(C)C;CNC;c[nH]c;cO IMPPAT3_PHYID001663 CID_165327 (1'beta)-10,11-Dimethoxytubulosan-8'-ol isotubulosine|Isotubulosine CID_165327 ZINC000013099112 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@@H]NCCcc6[nH]cc5cccc6))O))))))))))))))))cccc6)OC)))OC InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25-,26-/m0/s1 JRVWIILYWSBUMC-CMWZJFIZSA-N C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 cOC;CN(C)C;CNC;c[nH]c;cO IMPPAT3_PHYID001664 CID_65380 Psychotrine Psychotrine|psychotrine|Psychotrine CID_65380 CHEMBL463445 ZINC000004098236 8S2PXP3P7C SCHEMBL181646 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1 NCALAYAMQHIWMN-REIDKSKDSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;cC(C)=NC;cO IMPPAT3_PHYID001665 CID_44143717 (1R,16R,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one alangiside CID_44143717 CHEMBL2138751 C=C[C@H]1C(OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H]COC=C[C@H]6C[C@H]NC6=O))CCcc6ccO)cc6)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24?,25+/m1/s1 BCYNGTTVQNJTCV-ICGHPWGDSA-N CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12 OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12 C=CC;CO;CN(C)C(=O)C1=COC(O[C@@H](C)OC)CC1;cO;cOC IMPPAT3_PHYID001666 CID_442160 Alangimarine alangimarine|alangimarine CID_442160 CHEBI:2537 COc1cc2CCn3c(-c2cc1O)cc1c(c3=O)cncc1C=C COcccCCnc-c6cc%10O))))cccc6=O))cncc6C=C InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3 JWOCTFIJQXTYOK-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CNCCC2CC2C3CCCCC3CCN12 O=c1c2cnccc2cc2n1CCc1ccccc1-2 cOC;cn(c)C;cO;c=O;cnc;cC=C IMPPAT3_PHYID001667 CID_10853265 (+)-Alangimaridine alangimaridine CID_10853265 ZINC000013309738 COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3=O)cncc1C=C COcccCCN[C@@H]c6cc%10O))))CccC6=O))cncc6C=C InChI=1S/C19H18N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6,8-10,16,22H,1,4-5,7H2,2H3/t16-/m1/s1 JWDQRUUCHPMNSY-MRXNPFEDSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CNCCC2CC2C3CCCCC3CCN12 O=C1c2cnccc2CC2c3ccccc3CCN12 cOC;cC(=O)N(C)C;cO;cnc;cC=C IMPPAT3_PHYID001668 CID_10219 Emetine (-) emetine|emetine|emetine|Emetine|emetin CID_10219 CHEMBL50588 CHEBI:4781 ZINC000003830747 X8D5EPO80M SCHEMBL56277 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 AUVVAXYIELKVAI-CKBKHPSWSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;CNC IMPPAT3_PHYID001669 CHEMSPIDER_23344928 N-methylcephaeline N-methylcephaeline CCC1CN2CCc3c(C2CC1CC1N(C)CCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC CCCCNCCccC6CC%10CCNC)CCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-28(34-4)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-27(33-3)26(32)13-19(22)7-9-30(24)2/h13-16,18,21,24-25,32H,6-12,17H2,1-5H3 DXRJQYIJXWUNSE-UHFFFAOYSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;cO IMPPAT3_PHYID001670 CID_10851977 Alangine alangine|alangine CID_10851977 ZINC000034531379 OC[C@@H]([C@H]1CCN2[C@@H](C1)c1cc(O)c(cc1CC2)OC)C=C OC[C@@H][C@H]CCN[C@@H]C6)cccO)ccc6CC%10))))OC)))))))))))C=C InChI=1S/C18H25NO3/c1-3-12(11-20)13-4-6-19-7-5-14-9-18(22-2)17(21)10-15(14)16(19)8-13/h3,9-10,12-13,16,20-21H,1,4-8,11H2,2H3/t12-,13-,16-/m0/s1 RXHZLYKOFROSQK-XEZPLFJOSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCN1CCCCC21 c1ccc2c(c1)CCN1CCCCC21 CO;CN(C)C;cO;cOC;C=CC IMPPAT3_PHYID001671 CID_442158 Alangicine Alangicine|(+-) alangicine|alangicine|alangicine CID_442158 CHEBI:2535 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6O))OC)))OC InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1 RVJBPTBCDSPZDC-CEXJFXJFSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;cC(C)=NC;cO IMPPAT3_PHYID001672 CID_99615 Betulinaldehyde betulin aldehyde|betulinaldehyde|betulinic aldehyde|betulinaldehyde CID_99615 CHEMBL512622 ZINC000005158349 SCHEMBL208983 MolPort-027-637-299 O=C[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C O=C[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 FELCJAPFJOPHSD-ROUWMTJPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC=O;CO;C=C(C)C IMPPAT3_PHYID001673 CID_6209 Choline chloride choline chloride CID_6209 CHEMBL282468 CHEBI:133341 45I14D8O27 SCHEMBL14957 MolPort-001-785-869 OCC[N+](C)(C)C.[Cl-] OCC[N+]C)C)C.[Cl-] InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1 SGMZJAMFUVOLNK-UHFFFAOYSA-M CO;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID001674 CID_158671 2H-Benzo(a)quinolizine-2-ethanol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-hydroxy-10-methoxy-, (2R,3R,11bS)- 9-demethylprotoemetinol CID_158671 OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)O OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)O InChI=1S/C18H27NO3/c1-3-12-11-19-6-4-14-9-17(21)18(22-2)10-15(14)16(19)8-13(12)5-7-20/h9-10,12-13,16,20-21H,3-8,11H2,1-2H3/t12-,13-,16-/m0/s1 BQKULDKJGYXIKE-XEZPLFJOSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCN1CCCCC21 c1ccc2c(c1)CCN1CCCCC21 CO;cOC;cO;CN(C)C IMPPAT3_PHYID001675 CID_442157 Alamarine alamarine|alamarine CID_442157 CHEBI:2534 COc1cc2CCn3c(-c2cc1O)cc1c(c3=O)cncc1[C@H](O)C COcccCCnc-c6cc%10O))))cccc6=O))cncc6[C@H]O)C InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1 HDIPTJUHEOGXQC-SNVBAGLBSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CNCCC2CC2C3CCCCC3CCN12 O=c1c2cnccc2cc2n1CCc1ccccc1-2 cOC;cn(c)C;cO;c=O;cnc;CO IMPPAT3_PHYID001676 CID_101946254 (R)-Bharatamine bharatamine CID_101946254 COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)cccc1 COcccCCN[C@@H]c6cc%10O))))CccC6)cccc6 InChI=1S/C18H19NO2/c1-21-18-9-13-6-7-19-11-14-5-3-2-4-12(14)8-16(19)15(13)10-17(18)20/h2-5,9-10,16,20H,6-8,11H2,1H3/t16-/m1/s1 FNYIPYRLIHJQLI-MRXNPFEDSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;cO;CN(C)C IMPPAT3_PHYID001677 CID_442217 Emetamine emetamine|emetamine|Emetamine CID_442217 CHEBI:4780 ZINC000004098078 CWM13I408S SCHEMBL3219787 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10Ccncccc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1 MBYXEBXZARTUSS-HMHJJOSWSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN1CCC(Cc3nccc4ccccc34)CC21 cOC;CN(C)C;cnc IMPPAT3_PHYID001678 CID_12302705 Emetan-6'-ol, 7',10,11-trimethoxy-, (1'beta)- isocephaeline|Isocephaeline CID_12302705 CHEMBL486005 ZINC000015150944 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23-,24-/m0/s1 DTGZHCFJNDAHEN-IAUHIMIASA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;CNC;cO IMPPAT3_PHYID001679 CID_46695 Salsoline salsoline|Salsoline CID_46695 CHEMBL1532461 CHEBI:110170 SCHEMBL1009940 MolPort-000-160-611 COc1cc2C(C)NCCc2cc1O COcccCC)NCCc6cc%10O InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3 YTPRLBGPGZHUPD-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cOC;cO;CNC IMPPAT3_PHYID001680 CID_185699 10-Demethylcephaeline 10-o-emethylcephaeline|10-demethylcephaeline CID_185699 ZINC000031502618 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)O CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))O InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1 QBNRQKFLWJOWBD-IKPGRFEGSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cO;CN(C)C;CNC;cOC IMPPAT3_PHYID001681 CID_12009 1-Methyluracil 1-methyl-1h-pyrimidine-2,4-dione CID_12009 CHEBI:69445 ZINC000000409298 4ZB2484Q0M SCHEMBL35355 MolPort-002-470-846 Cn1ccc(=O)[nH]c1=O Cnccc=O)[nH]c6=O InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9) XBCXJKGHPABGSD-UHFFFAOYSA-N CC1CCCC(C)C1 OC1CCNC(O)N1 O=c1cc[nH]c(=O)[nH]1 c=O;cn(C)c;c[nH]c IMPPAT3_PHYID001682 CID_56589461 3-O-Demethyl-2-O-methylalangiside 3-o-dimethyl-2-o-methylalangiside CID_56589461 ZINC000199749975 C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(OC)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccOC))cc6)O)))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-18(33-2)17(28)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 UMQSGTQSQZGJOG-MDXCLUIBSA-N CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12 OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12 C=CC;CO;CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cOC;cO IMPPAT3_PHYID001683 CID_11162971 Protoemetinol protoemetinol CID_11162971 CHEMBL4556326 ZINC000014680756 OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC InChI=1S/C19H29NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h10-11,13-14,17,21H,4-9,12H2,1-3H3/t13-,14-,17-/m0/s1 HZYOXXWBFOLHRJ-ZQIUZPCESA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCN1CCCCC21 c1ccc2c(c1)CCN1CCCCC21 CO;cOC;CN(C)C IMPPAT3_PHYID001684 CID_2179 Amsacrine lamarkine CID_2179 CHEMBL43 CHEBI:2687 ZINC000003812923 00DPD30SOY SCHEMBL4047 MolPort-006-129-370 COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C COcccccc6Nccccccc6ncc%10cccc6))))))))))))))))))NS=O)=O)C InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) XCPGHVQEEXUHNC-UHFFFAOYSA-N C1CCC(CC2C3CCCCC3CC3CCCCC32)CC1 C1CCC(NC2C3CCCCC3NC3CCCCC32)CC1 c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 cOC;cNc;cnc;cNS(C)(=O)=O IMPPAT3_PHYID001685 CID_102039489 N,N-Dimethylpsychosine (+)9-dimethylpsychotrine CID_102039489 CCCCCCCCCCCCC/C=C/[C@H]([C@@H](N(C)C)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O CCCCCCCCCCCCC/C=C/[C@H][C@@H]NC)C))CO[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))))O InChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)20(27(2)3)19-33-26-25(32)24(31)23(30)22(18-28)34-26/h16-17,20-26,28-32H,4-15,18-19H2,1-3H3/b17-16+/t20-,21+,22+,23-,24-,25+,26+/m0/s1 SJWBHOQBARABKH-QHRJNYSLSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C=C/C;CN(C)C;CO[C@@H](C)OC IMPPAT3_PHYID001686 CID_280145 O-Methyltubulosine dimethyltubulosine CID_280145 ZINC000004962848 EC2567JY2T COc1ccc2c(c1)c1CCN[C@@H](c1[nH]2)C[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC COcccccc6)cCCN[C@@H]c6[nH]9))C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC InChI=1S/C30H39N3O3/c1-5-18-17-33-11-9-19-14-28(35-3)29(36-4)16-23(19)27(33)13-20(18)12-26-30-22(8-10-31-26)24-15-21(34-2)6-7-25(24)32-30/h6-7,14-16,18,20,26-27,31-32H,5,8-13,17H2,1-4H3/t18-,20-,26+,27-/m0/s1 YQCYWTNBMKOEPG-CWYCPHMGSA-N C1CCC2C(C1)CCC1CCC(CC3CCCC4C5CCCCC5CC34)CC12 C1CCC2C(C1)CCN1CCC(CC3NCCC4C5CCCCC5NC34)CC21 c1ccc2c(c1)CCN1CCC(CC3NCCc4c3[nH]c3ccccc43)CC21 cOC;CNC;c[nH]c;CN(C)C IMPPAT3_PHYID001687 CID_89640 Loganic acid loganic acid|Loganic acid CID_89640 CHEMBL1081585 CHEBI:30632 ZINC000003978795 SCHEMBL308008 MolPort-003-665-719 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 JNNGEAWILNVFFD-CDJYTOATSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID001688 CID_100005 N-Benzoyl-L-phenylalaninol n-benzoyl-l-phenylalaninol|n-benzoyl-1-phenylalaninol CID_100005 CHEMBL1731675 SCHEMBL3682310 MolPort-001-739-366 OCC(NC(=O)c1ccccc1)Cc1ccccc1 OCCNC=O)cccccc6))))))))Ccccccc6 InChI=1S/C16H17NO2/c18-12-15(11-13-7-3-1-4-8-13)17-16(19)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,17,19) RFYNAVYPYXLVOM-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 CO;cC(=O)NC IMPPAT3_PHYID001689 CID_15484573 Neocephaeline neocephaeline CID_15484573 ZINC000085665114 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1c(O)c(cc2)OC)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6cO)ccc6))OC))))))))))))))cccc6)OC)))OC InChI=1S/C28H38N2O4/c1-5-17-16-30-11-9-19-14-25(33-3)26(34-4)15-21(19)23(30)13-20(17)12-22-27-18(8-10-29-22)6-7-24(32-2)28(27)31/h6-7,14-15,17,20,22-23,29,31H,5,8-13,16H2,1-4H3/t17-,20-,22+,23-/m0/s1 VGVMWYKSFWBRKQ-BPCBYJRWSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;CNC;cO IMPPAT3_PHYID001690 CID_443421 Protoemetine protoemetine CID_443421 CHEBI:8589 ZINC000004102225 O=CC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC O=CC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1 BBVFHYCHEWCGBH-ZQIUZPCESA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCN1CCCCC21 c1ccc2c(c1)CCN1CCCCC21 CC=O;CN(C)C;cOC IMPPAT3_PHYID001691 CID_7046 1,2,3,4-Tetrahydroisoquinoline tetrahydroisoquinoline CID_7046 CHEMBL14346 CHEBI:125498 ZINC000003860771 56W89FBX3E SCHEMBL19085 MolPort-001-004-175 N1CCc2c(C1)cccc2 NCCccC6)cccc6 InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 UWYZHKAOTLEWKK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 CNC IMPPAT3_PHYID001692 CID_102667 Pinocarveol pinocarvcol/cis-verbenol|2(10)-pinen-3-ol|pinocarveol'|Pinocarveol CID_102667 CHEMBL3109299 CHEBI:26137 SCHEMBL296319 MolPort-006-117-020 C=C1C(O)CC2CC1C2(C)C C=CCO)CCCC6C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 LCYXQUJDODZYIJ-UHFFFAOYSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CO IMPPAT3_PHYID001693 CID_62465 4-Ethyl-2-methoxyphenol 2-methoxy-4-ethylphenol|4-ethyl-guaiacol|4-ethylguaiacol|p-ethylguaiacol|4-ethyl-2-methoxyphenol|4-ethyiguaiacol*|4-Ethyl-2-methoxyphenol CID_62465 CHEMBL3186900 ZINC000001631205 C9NFD83BJ5 SCHEMBL109504 MolPort-002-501-772 CCc1ccc(c(c1)OC)O CCcccccc6)OC)))O InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 CHWNEIVBYREQRF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID001694 CID_5144 Safrole 1-allyl-34-methylenedioxybenzene|4-allyl-1,2-(methylenedioxy)-benzene|safrole|safrole|Safrole|safrol|Safrole CID_5144 CHEMBL242273 CHEBI:8994 ZINC000000002050 RSB34337V9 SCHEMBL56828 MolPort-001-788-008 C=CCc1ccc2c(c1)OCO2 C=CCcccccc6)OCO5 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 ZMQAAUBTXCXRIC-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;c1cOCO1 IMPPAT3_PHYID001695 CID_17739 2-Methoxy-4-propylphenol dihydroeugenol|guaiacylpropane|dihydroeugenol*|2-Methoxy-4-propylphenol CID_17739 CHEMBL3186884 CHEBI:167417 ZINC000000494255 A3XE712277 SCHEMBL267532 MolPort-000-804-101 CCCc1ccc(c(c1)OC)O CCCcccccc6)OC)))O InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3 PXIKRTCSSLJURC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID001696 CID_6429347 1,4-Dimethylazulene 1,4-dimethylazulene CID_6429347 SCHEMBL2222213 Cc1ccc2-c1ccccc2C Ccccc-c5ccccc7C InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3 FKBGSRCZHMNHGG-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 IMPPAT3_PHYID001697 CID_637758 Ethyl cinnamate ethyl cinnamate|ethyl trans-cinnamate|ethyl-cinnamate|ethylcinnamate|(E)-ethyl cinnamate|Ethyl cinnamate|Ethyl trans-cinnamate|ethylcinnamate|ethyl cinnamate*|trans-ethyl cinnamate CID_637758 CHEMBL318196 CHEBI:4895 ZINC000012358720 C023P3M5JJ SCHEMBL112445 MolPort-001-779-802 CCOC(=O)/C=C/c1ccccc1 CCOC=O)/C=C/cccccc6 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ KBEBGUQPQBELIU-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID001698 CID_6428455 gamma-Dehydro-Ar-himachalene gamma-dehydro-ar-himachalene|γ-dehydro-ar-himachalene|gamma-Dehydro-Ar-himachalene CID_6428455 Cc1ccc2c(c1)C(C)(C)CC=CC2C Ccccccc6)CC)C)CC=CC7C InChI=1S/C15H20/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h5-8,10,12H,9H2,1-4H3 KSQQTNWAKSYGCR-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CCc2ccccc2CC1 CC=CC IMPPAT3_PHYID001699 CID_14105916 Italicene ether Italicene ether|(−) italicene ether|Italicene ether CID_14105916 CC1=CC2C3(CC1)C(C)CCC3C(O2)(C)C CC=CCCCC6))CC)CCC5CO8)C)C InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3 JGKMDLIITSKWAD-UHFFFAOYSA-N C1CCC23CCCC2CCC3C1 C1CCC23CCCC2COC3C1 C1=CC2OCC3CCCC32CC1 CC=C(C)C;COC IMPPAT3_PHYID001700 CID_14038842 gamma-Calacorene gamma-calacorene|gamma-calacorene CID_14038842 ZINC000085489325 SCHEMBL3312006 Cc1ccc2c(c1)C(=CC[C@@H]2C)C(C)C Ccccccc6)C=CC[C@@H]6C))))CC)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1 YLIAZCIBLKJTKN-LBPRGKRZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC(C)=CC IMPPAT3_PHYID001701 CID_73802832 Eremophila ketone eremophila ketone CID_73802832 CC1CCC2C31CCC(C3)(C)C(=O)C2(C)C CCCCCC5CCCC5)C)C=O)C7C)C InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-11H,5-9H2,1-4H3 FKIMAXRXZJXZBA-UHFFFAOYSA-N CC1CC2CCCC23CCC1C3 OC1CC2CCCC23CCC1C3 O=C1CC2CCCC23CCC1C3 CC(=O)C IMPPAT3_PHYID001702 CID_5315469 Bisacumol bisacumol|ar-turmerol|ar-tumerol|Bisacumol CID_5315469 SCHEMBL6113339 CC(=CC(CC(c1ccc(cc1)C)C)O)C CC=CCCCcccccc6))C)))))C)))O)))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3 NRBFEAZFHRHFFQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;CO IMPPAT3_PHYID001703 CID_6429080 Gleenol gleenol CID_6429080 ZINC000033951407 CC1=C[C@]2(CC1)[C@H](C)CC[C@H]([C@H]2O)C(C)C CC=C[C@]CC5))[C@H]C)CC[C@H][C@H]6O))CC)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(14(13)16)8-7-11(3)9-15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1 MYLXGCVCCZCOHU-LXTVHRRPSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(CC1)CCCCC2 CC(=CC)C;CO IMPPAT3_PHYID001704 CID_91747205 Helifolen-12-al helifolen-12-al (anti-anti-anti)|helifolen-12-al (anti-syn-syn)|helifolen-12-al|helifolen-12-al (syn-anti-anti)|helifolen-12-al (syn-syn-syn)|helifolen-12-al a CID_91747205 O=CC1(C)C2CCC(C32CCC1(C)C=C3)C O=CCC)CCCCC5CCC9C)C=C6))))))C InChI=1S/C15H22O/c1-11-4-5-12-14(3,10-16)13(2)6-8-15(11,12)9-7-13/h6,8,10-12H,4-5,7,9H2,1-3H3 IVGPPCYQIKEJMO-UHFFFAOYSA-N C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 C1=CC23CCCC2CC1CC3 CC=O;CC=CC IMPPAT3_PHYID001705 CID_101289803 Copaborneol copaborneol|(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol CID_101289803 CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H](O)[C@@]2(C)CC3)C)C CC[C@@H]CC[C@@][C@@H][C@H]6[C@@H]O)[C@@]5C)CC6))))))C)))))C InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(14,4)13(16)12(10)11/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13+,14?,15+/m0/s1 OKGYYQFRSOUSFJ-MCWXHMCKSA-N C1CC2CC3CCC2C3C1 C1CC2CC3CCC2C3C1 C1CC2CC3CCC2C3C1 CO IMPPAT3_PHYID001706 CID_5316074 alpha-Corocalene alpha-corocalene|alpha-corocalene|α- corocalene|alpha-Corocalene CID_5316074 SCHEMBL21544568 CC1=Cc2c(CC1)c(C)ccc2C(C)C CC=CccCC6))cC)ccc6CC)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3 VTUZIFHLLUSULC-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC=C(C)C IMPPAT3_PHYID001707 CID_100949538 (1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol alpha-muurolol|alpha-Muurolol|alpha-muurolol|alpha-muurolol*|(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol CID_100949538 C[C@H]1CC[C@@H]2[C@H](C1)[C@H](CC[C@@]2(C)O)C(C)C C[C@H]CC[C@@H][C@H]C6)[C@H]CC[C@@]6C)O))))CC)C InChI=1S/C15H28O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10-14,16H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 RYSZDRWMTKGBFI-NJVJYBDUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID001708 CID_12067196 (4aR,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one cadina-4,10(15)-dien-3-one|cadina-4-10(15)–dien-3-one CID_12067196 ZINC000013381321 C=C1CC[C@H]([C@H]2[C@H]1CC(=O)C(=C2)C)C(C)C C=CCC[C@H][C@H][C@H]6CC=O)C=C6)C))))))CC)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13-,14-/m0/s1 QUTSKAAVYUOEQA-IHRRRGAJSA-N CC1CCC2CCCC(C)C2C1 CC1CCCC2CCC(O)CC12 C=C1CCCC2C=CC(=O)CC12 C=C(C)C;CC(=O)C(C)=CC IMPPAT3_PHYID001709 CID_91179916 Stigmasta-5,22,25-trien-3beta-ol stigmasta-5,22,25-trien-3beta-ol|stigmasta-5,22,25-trien-3β-ol CID_91179916 CC[C@@H](C(=C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]C=C)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 ZTJFINKUHDHOSM-VJSFXXLFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=C(C)C;CC=CC;CC=C(C)C;CO IMPPAT3_PHYID001710 CID_3496498 Psychotrin psychotrin CID_3496498 MolPort-021-804-612 CCC1CN2CCc3c(C2CC1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC CCCCNCCccC6CC%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3 NCALAYAMQHIWMN-UHFFFAOYSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;cC(C)=NC;cO IMPPAT3_PHYID001711 CID_136798824 Isoalangimarine isoalangimarine|Isoalangimarine (benzopyrido-quinolizidines)|isoalangimarine (benzopyrido-quinolizidines) CID_136798824 ZINC000013309740 COc1cc2-c3cc4c(C=C)cncc4c(=O)n3CCc2cc1O COccc-ccccC=C))cncc6c=O)n%10CCc%14cc%18O InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-18(24-2)17(22)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3 SGKHFFAKOLMDJV-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CNCCC2CC2C3CCCCC3CCN12 O=c1c2cnccc2cc2n1CCc1ccccc1-2 cOC;cC=C;cnc;c=O;cn(c)C;cO IMPPAT3_PHYID001712 CID_90895 Abieta-7,13-dien-18-oic acid resin acid CID_90895 SCHEMBL2754762 MolPort-001-781-437 CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C CCC=CC=CCCCC6CC%10)))C)CCCC6C)C=O)O)))))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22) RSWGJHLUYNHPMX-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CC=C(C)C=C(C)C;CC(=O)O IMPPAT3_PHYID001713 CID_170551 (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one lacinilene c|Lacinilene C|lacinilene-c CID_170551 CHEMBL254803 ZINC000006070419 MolPort-035-706-171 CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C CCC=CC=O)[C@]cc6ccC)cc6)O))))))C)O)))))C InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1 JLCJSBOHWRDWQW-OAHLLOKOSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=Cc2ccccc2C1 cC(C)=CC(=O)C;cO;CO IMPPAT3_PHYID001714 CID_101663345 7-O-Methylipecoside 7-o-methylipecoside CID_101663345 ZINC000238742687 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(OC)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6ccOC))cc6)O))))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H37NO12/c1-5-15-17(9-19-16-10-21(37-3)20(32)8-14(16)6-7-29(19)13(2)31)18(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)22(11-30)40-28/h5,8,10,12,15,17,19,22-25,27-28,30,32-35H,1,6-7,9,11H2,2-4H3/t15-,17+,19-,22-,23-,24+,25-,27+,28+/m1/s1 MMDKNWPBIGPCLV-OHLPZASCSA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)N(C)C;cOC;cO;CO IMPPAT3_PHYID001715 CID_5281673 Myricitrin myricitrin|myricitroside CID_5281673 CHEMBL522983 CHEBI:70082 ZINC000004098556 5Z0ZO61WPJ SCHEMBL226022 MolPort-001-740-436 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 DCYOADKBABEMIQ-OWMUPTOHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID001716 CID_493319 Taxifolin 3-O-beta-D-xylopyranoside taxifolin-3-o-beta-d xylopyranosyl-beta-d-arbinopyranoside CID_493319 CHEMBL2332676 CHEBI:75739 ZINC000032066887 MolPort-028-599-885 Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H]C6=O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19+,20+/m1/s1 UKSPRKDZNYSFRL-ARLBNVOWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 cO;cOC;cC(=O)C;CO[C@@H](OC)C;CO IMPPAT3_PHYID001717 CID_373662 Budmunchiamine A budmunchiamine a CID_373662 CHEMBL469081 SCHEMBL5698679 CCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C CCCCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C InChI=1S/C27H56N4O/c1-5-6-7-8-9-10-11-12-13-18-26-25-27(32)28-19-16-22-29(2)20-14-15-21-30(3)23-17-24-31(26)4/h26H,5-25H2,1-4H3,(H,28,32) HQMOQVLQJSZUTH-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCNCCCNCCCCNCCCN1 O=C1CCNCCCNCCCCNCCCN1 CNC(=O)C;CN(C)C IMPPAT3_PHYID001718 CID_10455058 Budmunchiamine B budmunchiamine b CID_10455058 SCHEMBL6316672 CCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C CCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C InChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30) OAURMGVSLFVKFS-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCNCCCNCCCCNCCCN1 O=C1CCNCCCNCCCCNCCCN1 CNC(=O)C;CN(C)C IMPPAT3_PHYID001719 CID_10412907 1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one budmunchiamine c CID_10412907 SCHEMBL6311048 CCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C CCCCCCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C InChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34) BQJBXNLTMGZMKS-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCNCCCNCCCCNCCCN1 O=C1CCNCCCNCCCCNCCCN1 CNC(=O)C;CN(C)C IMPPAT3_PHYID001720 CID_15337611 budmunchiamine G budmunchiamine g CID_15337611 CHEMBL469083 CCCCCCCCCCCCCC1NCCCN(C)CCCCN(CCCNC(=O)C1)C CCCCCCCCCCCCCCNCCCNC)CCCCNCCCNC=O)C%17))))))C InChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33) YCWNIHIHFQDYID-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCNCCCNCCCCNCCCN1 O=C1CCNCCCNCCCCNCCCN1 CNC;CN(C)C;CNC(=O)C IMPPAT3_PHYID001721 CID_169996 Melacacidin melacacidin|Melacacidin CID_169996 ZINC000004933656 SCHEMBL2146441 O[C@H]1[C@@H](O)[C@H](Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O O[C@H][C@@H]O)[C@H]Occ6cccc6O))O)))))))cccccc6)O))O InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1 JEUXGAUBSWADEA-MRVWCRGKSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 CO;cOC;cO IMPPAT3_PHYID001722 CID_15560442 Melanoxetin melanoxetin|Melanoxetin|melanoxetin CID_15560442 CHEMBL3824026 SCHEMBL34972 Oc1cc(ccc1O)c1oc2c(O)c(O)ccc2c(=O)c1O Occcccc6O))))coccO)cO)ccc6c=O)c%10O InChI=1S/C15H10O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,16-18,20-21H RHTZDFORBKRGQU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001723 CID_439260 Norepinephrine l-noradrenaline|noradrenaline|norepinephrine|norepinephrine (ne)|neopinephrine (noradrenaline)|norepinephrine (noradrenaline) CID_439260 CHEMBL1437 CHEBI:18357 ZINC000000057624 X4W3ENH1CV SCHEMBL2609 MolPort-003-666-243 NC[C@@H](c1ccc(c(c1)O)O)O NC[C@@H]cccccc6)O))O)))))O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 SFLSHLFXELFNJZ-QMMMGPOBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cO;CO IMPPAT3_PHYID001724 CID_5281611 3,7,4'-Trihydroxyflavone 3,4,7-trihydroxyflavone|3,4',7-trihydroxyflavone|3,7,4' -trihydroxyflavone|3,7,4'-trihydroxyflavone|3',4',7-trihydroxyflavone|5-deoxykaempferol|3,4',7-trihydroxyflavone|3,7,4'-trihydroxyflavone|4',7-dihydroxy-flavonol|4',7-dihydroxy-flavonol|5-deoxykaempferol|Flavone,3,7,4'-trihydroxy CID_5281611 CHEMBL242383 ZINC000006093351 SCHEMBL344710 MolPort-004-955-094 Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O Occcccc6))cocccO)ccc6c=O)c%10O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H OBWHQJYOOCRPST-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001725 CID_101316870 Acacigenin B acacigenin b CID_101316870 C/C=C/1\COC(C1)/C=C(/C(=O)O[C@H]1C[C@]2(C(=O)O)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)\C C/C=C\COCC\5)/C=C/C=O)O[C@H]C[C@]C=O)O))[C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C)))))))))\C InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1 IXVNNLCMQASQBL-ZNGROYSQSA-N CC1CCC(CCC(C)CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 CC1COC(CCC(O)OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 C=C1COC(C=CC(=O)OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC3C2)C1 C/C=C(\C)C;COC;CO;C/C=C(\C)C(=O)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID001726 CID_12960505 alpha-Spinasterol glucoside alpha-spinasteryl-beta-d-glucoside|alpha-spinasterylglucoside|alpha-spinasterol glucoside|spinasterol glucoside, alpha- CID_12960505 ZINC000085539966 MolPort-035-706-302 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 ITYGLICZKGWOPA-FDZHQVDOSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC2C1 CO;C/C=C/C;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID001727 CID_91884923 Icariside E5 icariside e5 CID_91884923 ZINC000096023690 MolPort-035-706-044 OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/ccc[C@@H]Ccccccc6)OC)))O))))))CO)))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1 UFFRBCKYXMEITK-RUBGFCLFSA-N C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 C1CCC(CCC2CCCCC2OC2CCCCO2)CC1 c1ccc(CCc2ccccc2OC2CCCCO2)cc1 CO;c/C=C/C;cOC;cO;cO[C@@H](C)OC IMPPAT3_PHYID001728 CHEMSPIDER_10237106 Julibroside a2 Julibroside A2 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))CO[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@][C@H]6CCC)C)[C@H]C6)OC7=O))))))))O))))))))C)))))C InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29?,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1 PWWQCRWKPLOXBO-DRAAZBJLSA-N CC1CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC5C4CCC13C2 OC1OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2 O=C1OC2CCC3C4=CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;COC(=O)C IMPPAT3_PHYID001729 CID_21603207 Liriodendrin acanthoside d|syringaresinol diglucoside|Syringaresinol diglucoside|liriodendrin|Liriodendrin|iiriodendrin CID_21603207 CHEMBL445823 ZINC000085486993 SCHEMBL5081926 MolPort-001-741-041 OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34-/m0/s1 FFDULTAFAQRACT-XKBSQSBASA-N C1CCC(CC2CCC(C3CCC4C(C5CCC(CC6CCCCC6)CC5)CCC34)CC2)CC1 C1CCC(OC2CCC(C3OCC4C3COC4C3CCC(OC4CCCCO4)CC3)CC2)OC1 c1cc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)ccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cOC;COC IMPPAT3_PHYID001730 CID_83797 4-Penten-2-one 4-penten-2-one CID_83797 CHEBI:87508 ZINC000097125343 4CUM84CQ9J SCHEMBL478012 CC(=O)CC=C CC=O)CC=C InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3 PNJWIWWMYCMZRO-UHFFFAOYSA-N CC(C)=O;C=CC IMPPAT3_PHYID001731 CID_5320249 3,7-Dimethylocta-1,3,7-triene alpha ocimene|alpha-ocimene|e-α-ocimene|trans-α-ocimene CID_5320249 ZINC000002581958 8DBO41SLJL SCHEMBL111818 C=C/C(=C/CCC(=C)C)/C C=C/C=C/CCC=C)C)))))/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+ XJPBRODHZKDRCB-CSKARUKUSA-N C=C/C(C)=C/C;C=C(C)C IMPPAT3_PHYID001732 CID_19945 2-Amino-3-(2-carboxyethylsulfanyl)propanoic acid s-(beta-carboxy-ethyl)-l-cysteine CID_19945 SCHEMBL1867971 OC(=O)CCSCC(C(=O)O)N OC=O)CCSCCC=O)O))N InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) FBPINGSGHKXIQA-UHFFFAOYSA-N CC(=O)O;CSC;CN IMPPAT3_PHYID001733 CID_92891 Albizziin albizziin CID_92891 CHEBI:6173 ZINC000001531037 RW59AS48CR SCHEMBL690347 MolPort-003-939-370 NC(=O)NC[C@@H](C(=O)O)N NC=O)NC[C@@H]C=O)O))N InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 GZYFIMLSHBLMKF-REOHCLBHSA-N CNC(N)=O;CC(=O)O;CN IMPPAT3_PHYID001734 CID_5202 Serotonin 5-hydroxy-tryptamine|5-hydroxytryptamine|serotonin|serotonine|tryptamine,5-hydroxy|tryptamine, 5-hydroxy CID_5202 CHEMBL39 CHEBI:28790 ZINC000000057058 333DO1RDJY SCHEMBL1495 MolPort-001-779-633 NCCc1c[nH]c2c1cc(O)cc2 NCCcc[nH]cc5ccO)cc6 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;cO;c[nH]c IMPPAT3_PHYID001735 CID_187 Acetylcholine acetylcholine|acetyl-choline|choline, acetyl CID_187 CHEMBL667 CHEBI:15355 ZINC000003079336 N9YNS0M02X SCHEMBL3216 CC(=O)OCC[N+](C)(C)C CC=O)OCC[N+]C)C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N COC(C)=O;C[N+](C)(C)C IMPPAT3_PHYID001736 CID_5281708 Daidzein 4,7-dihydroxyisoflavone|daidzein|diadzein|daidzein|Daidzein CID_5281708 CHEMBL8145 CHEBI:28197 ZINC000018847034 6287WC5J2L SCHEMBL19814 MolPort-000-003-017 Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O Occcccc6))ccoccc6=O))cccc6)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001737 CID_5281618 Geraldone geraldone CID_5281618 CHEMBL3330639 CHEBI:5326 ZINC000006483757 SCHEMBL9663466 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O COcccccc6O))))ccc=O)cco6)cccc6))O InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3 OUMMPAFEQHTYIZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID001738 CID_5318727 5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid julibrogenin a CID_5318727 OC/C(=C/CCC(C=C)(OC)C)/C(=O)OC1CC2(C(=O)O)C(O)CC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)O)C2CC1(C)C)C OC/C=C/CCCC=C))OC))C)))))/C=O)OCCCC=O)O))CO)CCC=CCCC6C)CCCC6C)CCCC6C)C))O))))))))))))C6CC%10C)C)))))C InChI=1S/C41H64O8/c1-11-37(6,48-10)18-12-13-25(24-42)33(45)49-32-23-41(34(46)47)27(21-35(32,2)3)26-14-15-29-38(7)19-17-30(43)36(4,5)28(38)16-20-39(29,8)40(26,9)22-31(41)44/h11,13-14,27-32,42-44H,1,12,15-24H2,2-10H3,(H,46,47)/b25-13- ABUHNUYXXJPKKG-MXAYSNPKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;C/C=C(/C)C(=O)OC;C=CC;COC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID001739 CID_6449968 Julibroside J1 julibroside j1 CID_6449968 OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO OC[C@H]O[C@@H]OC=O)[C@]C[C@H]OC=O)/C=C/CC[C@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CC[C@@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C)))))))))C=C))C)))))/CO)))))CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)65(116)58(109)41(4)134-89)26-18-20-40(3)82(128)143-77-42(5)136-90(75(126)69(77)120)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(68(119)62(113)50(35-104)139-92)147-88-76(127)79(145-87-73(124)66(117)61(112)49(34-103)137-87)78(43(6)135-88)144-86-71(122)63(114)51(36-105)138-86)46(30-94(57,7)8)45-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(45,15)31-55(101)108)142-85-72(123)67(118)64(115)52(140-85)39-133-91-80(60(111)48(107)38-132-91)146-84-70(121)59(110)47(106)37-131-84/h16-17,20-22,41-43,46-81,84-92,102-127H,1-2,18-19,23-39H2,3-15H3/b40-20+,44-21+/t41-,42-,43+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96+,97-,98+,99-,100-,101-/m1/s1 NXNQBJVYRRDDOL-JHSBMFLSSA-N CC(CCCCCCC1CCCCC1)CC1CCC(CCCCCCC(C)CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC5C4CCC3(C(C)CC3CCCCC3CC3CCC(CC4CCCC4)C(CC4CCCCC4)C3)C2)CC1 OC(CCCCCOC1CCCCO1)OC1CCC(OCCCCCC(O)OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1 O=C(C=CCCCOC1CCCCO1)OC1CCC(OCCCC=CC(=O)OC2CCC3C4=CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(=O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;C/C=C(\C)C(=O)OC;C=CC;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID001740 CID_44428631 Kuraridin kuraridin CID_44428631 CHEMBL243362 ZINC000013817033 COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))C[C@H]C=C)C))CC=CC)C InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1 PIAPWPAWQGDOMN-SXAWMYDMSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID001741 CID_5318880 Kuraridinol kuraridinol CID_5318880 CHEBI:81094 COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)CC(C(=C)C)CCC(O)(C)C COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))CCC=C)C))CCCO)C)C InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+ YXLKVASXUULQJH-VQHVLOKHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;C=C(C)C;CO IMPPAT3_PHYID001742 CID_44563198 Kurarinol kurarinol CID_44563198 CHEMBL455667 CHEBI:81093 ZINC000013817026 MolPort-039-338-650 COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C COcccO)ccc6C=O)C[C@H]O6)cccccc6O)))O))))))))))C[C@H]C=C)C))CCCO)C)C InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 XMUPAAIHKAIUSU-QRQCRPRQSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;C=C(C)C;CO IMPPAT3_PHYID001743 CID_11982640 7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone kurarinone CID_11982640 CHEBI:66150 ZINC000014711629 SCHEMBL563362 MolPort-039-339-013 COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C COcccO)ccc6C=O)C[C@H]O6)cccccc6O)))O))))))))))C[C@H]C=C)C))CC=CC)C InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 LTTQKYMNTNISSZ-MWTRTKDXSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID001744 CID_304256 Oxyallobetulin lactone a|oxyallobetulin|Oxyallobetulin CID_304256 OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC13C2C(OC3=O)C(C)(C)CC1)C)C OCCCCCC6C)C))CCCC6CCCC6C)CCCC6COC5=O)))CC)C)CC6)))))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3 BVJDDPRBYGBPKD-UHFFFAOYSA-N CC1CC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 OC1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 O=C1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 CO;COC(=O)C IMPPAT3_PHYID001745 CID_420552 Ginseng prosapogenin CID_420552 CHEMBL1970059 OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CC(C(C4(C)C(=O)OC4OC(CO)C(C(C4O)O)O)O)O)C3CC(CC2)(C)C)CO)C(C(C1O)O)O OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)OCOCCO))CCC6O))O))O))))))))O))O)))))))))))C6CCCC%10))C)C)))))CO))))))))CCC6O))O))O InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3 YDQIRODFTJGGMP-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(C)CC3CCCCC3)CCCCC21 OC(OC1CCCCO1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(O)OC3CCCCO3)CCCCC21 O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4(C(=O)OC5CCCCO5)CCCCC4C3=CCC12 CO;COC(OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID001746 CID_1054 Pyridoxine pyridoxine|vitamin b6|vitamin b6 CID_1054 CHEMBL1364 CHEBI:16709 ZINC000000049154 KV2JZ1BI6Z SCHEMBL3506 MolPort-002-319-991 OCc1c(CO)cnc(c1O)C OCccCO))cncc6O))C InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 CO;cO;cnc IMPPAT3_PHYID001747 CID_11104507 Soyacerebroside I Soyacerebroside I|soya-cerebroside i|soyacerebroside i CID_11104507 CHEMBL4203036 CHEBI:142276 ZINC000095918703 OVF1RF8S49 MolPort-035-705-751 CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O CCCCCCCCCCCCCC[C@H]C=O)N[C@H][C@@H]/C=C/CC/C=C/CCCCCCCCC)))))))))))))))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 HOMYIYLRRDTKAA-HIMJKWBMSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CNC(C)=O;C/C=C/C IMPPAT3_PHYID001748 CID_5281295 Sulfuretin aurone sulfuretin|sulfuretin|sulphuretin CID_5281295 CHEMBL490355 CHEBI:9355 ZINC000000897736 M6410VY6MI SCHEMBL634006 MolPort-001-742-479 Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O Occcccc6)O/C=C\cccccc6)O))O))))))/C5=O InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- RGNXWPVNPFAADO-NSIKDUERSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 cO;c/C=C1\OccC1=O IMPPAT3_PHYID001749 CID_101596822 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid albigenic acid|albigenic|albigenic-acid|albigenic CID_101596822 ZINC000095619495 O[C@@H]1C[C@]2(C)C(=C3[C@@]1(CCC(C3)(C)C)C(=O)O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@@H]C[C@]C)C=C[C@@]6CCCC6)C)C))))C=O)O))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 NOHMTCLUYAVQEY-MUOPKLAXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;CC(=C(C)C)C;CC(=O)O IMPPAT3_PHYID001750 CID_101280261 Albigenin albigenin|albigenin CID_101280261 O=C1C[C@]2(C)C(=C3[C@@H]1CCC(C3)(C)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O=CC[C@]C)C=C[C@@H]6CCCC6)C)C))))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C29H46O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h18,22-24,31H,8-17H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1 KEBNFNINPQTCOU-AQWYDMDASA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1CC2C(=C3CCCCC13)CCC1C3CCCCC3CCC21 CC(=O)C;CC(=C(C)C)C;CO IMPPAT3_PHYID001751 CID_5281232 Crocetin crocetin CID_5281232 CHEMBL464792 CHEBI:3918 ZINC000004097701 20TC155L9C SCHEMBL20977 MolPort-006-069-399 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C C/C=C\C=C\C=C\C=C\C=C\C=O)O))/C)))))/C))))))/C=C/C=C/C=O)O))\C InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ PANKHBYNKQNAHN-MQQNZMFNSA-N CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O IMPPAT3_PHYID001752 CID_5281693 Robinin robinin|Robinin|kaempferol-3-robinobioside-7-rhamnoside (robinin) CID_5281693 CHEBI:8878 ZINC000085643559 75RT1VGM60 SCHEMBL241939 MolPort-005-945-341 Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 PEFASEPMJYRQBW-HKWQTAEVSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cO;coc;cO[C@@H](C)OC;CO;c=O;CO[C@@H](C)OC IMPPAT3_PHYID001753 CID_11511 2,4-Dimethylhexane 2,4-dimethylhexane|2,4-dimethyl hexane|2,4-Dimethylhexane CID_11511 CHEBI:141561 9A9NBD65O2 SCHEMBL83131 MolPort-002-501-953 CCC(CC(C)C)C CCCCCC)C)))C InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3 HDGQICNBXPAKLR-UHFFFAOYSA-N IMPPAT3_PHYID001754 CID_11416 1,2-Dimethylcyclohexane 1,2-dimethyicyclohexane|1,2-dimethyl cyclohexane CID_11416 5D8M6YR6O1 SCHEMBL97107 CC1CCCCC1C CCCCCCC6C InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3 KVZJLSYJROEPSQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID001755 CID_15504 Ethylcyclohexane cyclohexane, ethyl|ethyl cyclohexane|ethylcyclohexane|Ethylcyclohexane CID_15504 CHEMBL1882821 CHEBI:137775 ZINC000001648302 567IJI1215 SCHEMBL5313 MolPort-003-933-653 CCC1CCCCC1 CCCCCCCC6 InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3 IIEWJVIFRVWJOD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID001756 CID_7500 Ethylbenzene ethyl benzene|ethylbenzene CID_7500 CHEMBL371561 CHEBI:16101 ZINC000000968270 L5I45M5G0O SCHEMBL29 MolPort-016-899-218 CCc1ccccc1 CCcccccc6 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 YNQLUTRBYVCPMQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID001757 CID_7809 p-Xylene p-xylene|xylene, para|1,4-dimethylbenzene|benzene 1,4-dimethyl|benzene-1,4-dimethyl (p-xylen)|m- and/or p-xylene|p-xylenec CID_7809 CHEMBL31561 CHEBI:27417 ZINC000000968254 6WAC1O477V SCHEMBL771 MolPort-001-783-900 Cc1ccc(cc1)C Ccccccc6))C InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 URLKBWYHVLBVBO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID001758 CID_7237 o-Xylene o-xylene|1,2-dimethylbenzene|xylene, ortho|1,2-dimethyl benzene|o-oxylene|o-xylenec CID_7237 CHEMBL45005 CHEBI:28063 ZINC000000968282 Z2474E14QP SCHEMBL772 MolPort-016-899-217 Cc1ccccc1C Ccccccc6C InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 CTQNGGLPUBDAKN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID001759 CID_15505 Propylcyclohexane propylcyclohexane|propyl cyclohexane CID_15505 ZINC000001677093 T6QU2W806V SCHEMBL128915 MolPort-003-925-928 CCCC1CCCCC1 CCCCCCCCC6 InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3 DEDZSLCZHWTGOR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID001760 CID_7219 Indene 1h- indene|1h-indene|1h-indenec CID_7219 CHEMBL192812 CHEBI:41921 ZINC000001699888 67H8Y6LB8A SCHEMBL8617 MolPort-000-872-023 c1ccc2c(c1)C=CC2 cccccc6)C=CC5 InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 YBYIRNPNPLQARY-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=Cc2ccccc2C1 cC=CC IMPPAT3_PHYID001761 CID_7406 Cumene cumene|cumene|Cumene|isopropyl benzenec|isopropyl benzene|Cumene CID_7406 CHEMBL1398949 CHEBI:34656 ZINC000001648223 8Q54S3XE7K SCHEMBL6568 MolPort-000-871-975 CC(c1ccccc1)C CCcccccc6))))))C InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 RWGFKTVRMDUZSP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID001762 CHEMSPIDER_3620348 P-nitrobenzoate p-nitrobenzoate [O-]C(=O)c1ccc(cc1)[N+](=O)[O-] [O-]C=O)cccccc6))[N+]=O)[O-] InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 OTLNPYWUJOZPPA-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)[O-];c[N+](=O)[O-] IMPPAT3_PHYID001763 CID_445354 Retinol retinol|vitamin a|vitamin a|Retinol CID_445354 CHEMBL986 CHEBI:17336 ZINC000003831417 G2SH0XKK91 SCHEMBL3112 MolPort-001-785-962 OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C OC/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ FPIPGXGPPPQFEQ-OVSJKPMPSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C IMPPAT3_PHYID001764 CID_5280795 Cholecalciferol vitamin d|vitamin d3|cholecalciferol|Vitamin D3 CID_5280795 CHEMBL1042 CHEBI:28940 ZINC000004474460 SCHEMBL3126 MolPort-001-740-051 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=C\C=C\C[C@@H]O)CCC\6=C))))))))))))))))))C)))))C InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 QYSXJUFSXHHAJI-YRZJJWOYSA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 C=C(C)/C(=C\C=C(/C)C)C;CO IMPPAT3_PHYID001765 CID_69381494 Dihydroflavanol dihydroflavanol CID_69381494 SCHEMBL5273172 OC1CC2CC=CC=C2OC1c1ccccc1 OCCCCC=CC=C6OC%10cccccc6 InChI=1S/C15H16O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-7,9,12-13,15-16H,8,10H2 OAWXDNWZIIUYBX-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 C1=CCC2CCC(c3ccccc3)OC2=C1 CO;COC1=CC=CCC1 IMPPAT3_PHYID001766 CID_5280373 biochanin A 5,7-dihydroxy-4-methoxy isoflavone|5,7-dihydroxy-4'-methoxyisoflavone|biochanin a|biochanin-a|biochannin a|biochannin A|5,7-dihydroxy-4-methoxy isoflavone|Biochanin A CID_5280373 CHEMBL131921 CHEBI:17574 ZINC000018847037 U13J6U390T SCHEMBL61258 MolPort-000-424-557 COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6))ccoccc6=O))cO)ccc6)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID001767 CID_162933 3,9-Dihydroxypterocarpan demethylmedicarpin|Demethylmedicarpin CID_162933 CHEMBL1098413 CHEBI:15648 ZINC000000902004 MolPort-023-298-970 Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O Occcccc6)OC[C@@H][C@H]6Occ5cccc6)O InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 ODMIEGVTNZNSLD-WFASDCNBSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cO;cOC IMPPAT3_PHYID001768 CID_5280961 Genistein 4,5,7-trihydroxyisoflavone|genistein|5,7,4'-trihydroxyisoflavone(genistein)|5,7,4'-trihydroxyisoflavone(genistein)|Genistein CID_5280961 CHEMBL44 CHEBI:28088 ZINC000018825330 DH2M523P0H SCHEMBL19166 MolPort-000-003-911 Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O Occcccc6))ccoccc6=O))cO)ccc6)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001769 CID_151010 4-O-Methylglucuronic acid 4-0-methyl glucuronic acid|4-o-methyl-d-glucuronic acid|4-o-methyl-glucuronic-acid|4-o-methylglucuronic acid|Glucuronic acid, 4-o-methyl CID_151010 SCHEMBL76123 O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)OC)O)O O=C[C@@H][C@H][C@@H][C@@H]C=O)O))O))OC)))O))O InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1 QGGOCWIJGWDKHC-FSIIMWSLSA-N CC=O;CC(=O)O;CO;COC IMPPAT3_PHYID001770 CID_129629182 2,3,4,6-Tetramethyl-d-galactose 2,3,4,6-tetramethyl-d-galactose CID_129629182 [2H]CC([C@H]([C@]([C@]([C@@](C=O)(C[2H])O)(C[2H])O)(C[2H])O)O)O [2H]CC[C@H][C@][C@][C@@]C=O))C[2H]))O))C[2H]))O))C[2H]))O))O))O InChI=1S/C10H20O6/c1-6(12)7(13)9(3,15)10(4,16)8(2,14)5-11/h5-7,12-16H,1-4H3/t6?,7-,8+,9+,10-/m1/s1/i1D,2D,3D,4D DSAKBVMOWYDGMT-MYCDJTNXSA-N CC=O;CO IMPPAT3_PHYID001771 CID_92158 Lupenone lupen-3-one|lupenone|Lupenone|lupeone CID_92158 CHEMBL486393 CHEBI:67823 ZINC000004081760 SCHEMBL1224027 MolPort-027-835-586 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 GRBHNQFQFHLCHO-BHMAJAPKSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID001772 CID_10470 Octacosanoic acid montanic acid|octacosanoic acid|Montanic acid|Octacosanoic acid|n-octacosanoic acid CID_10470 CHEMBL2261064 CHEBI:31001 ZINC000006920382 4BKL1A0KJY SCHEMBL49866 MolPort-002-485-414 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) UTOPWMOLSKOLTQ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001773 CID_5748571 Herbacin herbacin CID_5748571 ZINC000038175154 OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OccO)cccc6occccccc6))O)))))cc6=O))O))))))O))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1 WWEKCPWUOZWBRI-USXYKIIOSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@H](C)OC;cO;coc;c=O IMPPAT3_PHYID001774 CID_5280442 Acacetin 4’-o-methylapigenin|acacetin|acacetin|Acacetin CID_5280442 CHEMBL243664 CHEBI:15335 ZINC000003871358 KWI7J0A2CC SCHEMBL107712 MolPort-003-665-819 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6))ccc=O)cco6)cccc6O)))O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID001775 CID_5280544 Herbacetin herbacetin CID_5280544 CHEMBL611029 CHEBI:27673 ZINC000006536276 SCHEMBL872691 MolPort-019-998-217 Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O Occcccc6))coccO)cO)ccc6c=O)c%10O))))O InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H ZDOTZEDNGNPOEW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID001776 CID_5280379 Gibberellin A1 gibberellin a1|Gibberellin A1|Gibberellin GA1 CID_5280379 CHEBI:27717 ZINC000004095479 SCHEMBL676051 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@@]2(C)C(=O)O3)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CC[C@@H][C@@]6C)C=O)O7)))O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 JLJLRLWOEMWYQK-OBDJNFEBSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID001777 CID_6466 Gibberellic acid gibberellic acid|gibberellin|Gibberellin A3|gibberellins|gibberellic acid (ga(3))|gibberellic acid (ga3)|gibberellin a3 CID_6466 CHEMBL1232952 CHEBI:28833 ZINC000003860467 BU0A7MWB6L SCHEMBL15577 MolPort-003-931-014 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C=C[C@@H][C@@]6C)C=O)O7)))O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 IXORZMNAPKEEDV-OBDJNFEBSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12C=CCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;CC=CC;COC(=O)C IMPPAT3_PHYID001778 CID_5280607 Gibberellin A8 Gibberellin GA8|gibberellin a8 CID_5280607 CHEBI:28861 SCHEMBL8495837 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@@H]([C@@H]([C@@]2(C)C(=O)O3)O)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C[C@@H][C@@H][C@@]6C)C=O)O7)))O))O InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 WZRRJZYYGOOHRC-UQJCXHNCSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID001779 CID_7725 4-Methylbenzaldehyde 4-methylbenzaldehyde|p-tolylaldehyde|p-tolualdehyde|tolualdehyde,p-|4-methyl benzaldehyde (p-tolualdehyde) CID_7725 CHEMBL190927 CHEBI:28617 ZINC000000896404 GAX22QZ28Q SCHEMBL29171 MolPort-000-141-279 O=Cc1ccc(cc1)C O=Ccccccc6))C InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 FXLOVSHXALFLKQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID001780 CID_5281225 Azafrin azafrin CID_5281225 CHEBI:2944 ZINC000004097699 KTC84VDE1O SCHEMBL114812 C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)\C C/C=C\C=C\C=C\C=C\C=O)O))))/C))))))/C=C/C=C/C=C/[C@@]O)CC)C)CCC[C@@]6C)O)))))))))\C InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1 NYWCITDWPAZNBU-DYISAODMSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(/C=C/C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C(=O)O;CO IMPPAT3_PHYID001781 CID_91895364 (2S,3S)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one moluccanin CID_91895364 ZINC000014594698 MolPort-035-706-071 OC[C@@H]1Oc2cc3ccc(=O)oc3cc2O[C@H]1c1cc(OC)c(c(c1)OC)O OC[C@@H]Occcccc=O)oc6cc%10O[C@H]%14cccOC))ccc6)OC)))O InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3/t17-,20-/m0/s1 GBLZBLJGCQTQMB-PXNSSMCTSA-N CC1CCC2CC3CCC(C4CCCCC4)CC3CC2C1 OC1CCC2CC3OCC(C4CCCCC4)OC3CC2O1 O=c1ccc2cc3c(cc2o1)OC(c1ccccc1)CO3 CO;cOC;c=O;coc;cO IMPPAT3_PHYID001782 CID_92817 Melezitose melizitose CID_92817 CHEMBL386007 CHEBI:6731 ZINC000006920403 T4T25QN29L SCHEMBL131977 MolPort-002-507-408 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@H]O)[C@H]O[C@@]5CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))CO))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 QWIZNVHXZXRPDR-WSCXOGSTSA-N C1CCC(CC2CCCC2CC2CCCCC2)CC1 C1CCC(OC2CCOC2OC2CCCCO2)OC1 C1CCC(OC2CCOC2OC2CCCCO2)OC1 CO;CO[C@H](C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID001783 CID_1001 Phenethylamine beta-phenethylamine|phenethylamine|β-phenylethylamine CID_1001 CHEMBL610 CHEBI:18397 ZINC000006579654 327C7L2BXQ SCHEMBL968 MolPort-000-871-498 NCCc1ccccc1 NCCcccccc6 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 BHHGXPLMPWCGHP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN IMPPAT3_PHYID001784 CID_68313 Hordenine hordenine|hordeumin CID_68313 CHEMBL505789 CHEBI:5764 ZINC000000160784 K3489CA082 SCHEMBL36798 MolPort-000-881-627 CN(CCc1ccc(cc1)O)C CNCCcccccc6))O)))))))C InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN(C)C;cO IMPPAT3_PHYID001785 CID_22012 Stigmast-5-en-3-ol 24-ethylcholest-5-en-3beta-ol|24-ethylcholest-5-en-3β-ol|stigmast-5-en-3-ol|Stigmast-5-en-3-ol CID_22012 SCHEMBL3128216 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23?,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-QPMPSIPTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID001786 CID_53870685 24-Ethylcholesta-5,22-dien-3beta-ol 24-ethylcholesta-5,22-dien-3beta-ol|24-ethyl cholesta-5,22-dien-3β-ol|24-ethylcholesta-5,22-dien-3β-ol CID_53870685 CCC(C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CCCCC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-OAIXMFQVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=CC;CC=C(C)C;CO IMPPAT3_PHYID001787 CID_440835 Leucodelphidin leucoanthocyanidin|Leucoanthocyanidin|(+)-leucodelphinidin|leucodelphinidin|leukoefdin|lecuodelphinidin|Leucodelphinidin|leuco-delphinidin|leucoanthocyanidins CID_440835 CHEBI:6417 7Y16CK877U SCHEMBL14374974 Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O OcccO[C@H]cccO)ccc6)O))O)))))[C@H][C@H]c6cc%10)O)))O))O InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 ZEACOKJOQLAYTD-SOUVJXGZSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID001788 CID_580944 (4-Hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid 4-hexyl-2,5-dihydro-2,5-dioxo-3-furanacetic acid CID_580944 CHEBI:87585 ZINC000085550803 CCCCCCC1=C(CC(=O)O)C(=O)OC1=O CCCCCCC=CCC=O)O)))C=O)OC5=O InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14) UMHSTRUKUXAWBA-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)O1 O=C1C=CC(=O)O1 CC1=C(C)C(=O)OC1=O;CC(=O)O IMPPAT3_PHYID001789 CID_11062957 Actinidiolide actinidiolide CID_11062957 SCHEMBL6664621 O=C1C=C2[C@@](O1)(C)C=CCC2(C)C O=CC=C[C@@]O5)C)C=CCC6C)C InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1 VGQSMHFBCKKQHB-LLVKDONJSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCC=CC2O1 CC1=CC(=O)OC1;CC=CC IMPPAT3_PHYID001790 CID_593890 Benzene, 2-(1,3-butadienyl)-1,3,5-trimethyl- 2-(1,3-butadienyl)-1,3,5-trimethylbenzene CID_593890 C=CC=Cc1c(C)cc(cc1C)C C=CC=CccC)cccc6C)))C InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3 YOPHSFAXJIMOIN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC=C IMPPAT3_PHYID001791 CID_69423 2-Nonadecanone 2-nonadecanone|nonadecan-2-one CID_69423 CHEBI:88668 ZINC000062234010 SCHEMBL162684 MolPort-003-912-681 CCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCC=O)C InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3 IEDKVDCIEARIIU-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID001792 CID_292286 9-Octylheptadecane 9-octyl-heptadecane|9-octylheptadecane CID_292286 SCHEMBL224903 CCCCCCCCC(CCCCCCCC)CCCCCCCC CCCCCCCCCCCCCCCCC))))))))CCCCCCCC InChI=1S/C25H52/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3 ZLIOPNROBPMBFI-UHFFFAOYSA-N IMPPAT3_PHYID001793 CID_3080551 Drimenol drimenol|Drimenol|(-)-Drimenol CID_3080551 CHEBI:61148 SCHEMBL2982726 MolPort-001-739-625 OC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C OC[C@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 HMWSKUKBAWWOJL-KCQAQPDRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID001794 CID_521718 13-Tetradecen-1-ol acetate 13-tetradecen-1-ol acetate CID_521718 SCHEMBL8463541 C=CCCCCCCCCCCCCOC(=O)C C=CCCCCCCCCCCCCOC=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 DZXBZPMJYIXTTI-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID001795 CID_5363097 E-15-Heptadecenal (e)-15-heptadecenal|e-15-heptadecenal|E-15-Heptadecenal CID_5363097 O=CCCCCCCCCCCCCC/C=C/C O=CCCCCCCCCCCCCC/C=C/C InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-3,17H,4-16H2,1H3/b3-2+ TWWSXAKLFHYWQT-NSCUHMNNSA-N CC=O;C/C=C/C IMPPAT3_PHYID001796 CID_104396 1,21-Docosadiene 1,21-docosadiene CID_104396 ZINC000006921171 SCHEMBL477953 C=CCCCCCCCCCCCCCCCCCCC=C C=CCCCCCCCCCCCCCCCCCCC=C InChI=1S/C22H42/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-22H2 RBJABTJRYMHYOP-UHFFFAOYSA-N C=CC IMPPAT3_PHYID001797 CID_10302 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline salsolidine|Salsolidine CID_10302 CHEMBL320193 CHEBI:94438 SCHEMBL177753 MolPort-000-141-653 COc1cc2C(C)NCCc2cc1OC COcccCC)NCCc6cc%10OC InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3 HMYJLVDKPJHJCF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cOC;CNC IMPPAT3_PHYID001798 CID_42608057 Alhagitin alhagitin CID_42608057 OCC1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6))CCC=O)ccO6)cccc6OC))))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C22H24O10/c1-29-15-6-11(24)7-16-18(15)13(25)8-14(31-16)10-2-4-12(5-3-10)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14?,17?,19-,20+,21?,22-/m1/s1 ZXWFRMFIGVXAJG-HJQYFGQPSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC;cO IMPPAT3_PHYID001799 CID_42607984 Alhagidin alhagidin CID_42607984 OCC1O[C@@H](OC2[C@H](Oc3cc(O)c4c(c3)OC(CC4=O)c3ccc(c(c3)O)OC)OC([C@H]([C@@H]2O)O)CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OC[C@H]OcccO)ccc6)OCCC6=O)))cccccc6)O))OC))))))))))))))OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18?,20?,21?,23-,24+,25+,26?,27-,28-,29-,30?,31?,32+,33-,34+/m0/s1 RYTOQEJVKIKIBZ-QLJTZZHKSA-N CC1CC(C2CCCCC2)CC2CC(CC3CC(CCC4CCCCC4)CCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID001800 CID_138365 N-Methylmescaline n-methyl mescaline|n-methylmescaline CID_138365 CHEMBL100531 CHEBI:7319 ZINC000001531060 SCHEMBL4320087 CNCCc1cc(OC)c(c(c1)OC)OC CNCCcccOC))ccc6)OC)))OC InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3 OTXANOLOOUNVSR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;cOC IMPPAT3_PHYID001801 CID_11503 N-Methylphenethylamine n-methylphenethylamine|n-methyl-β-phenylethylamine CID_11503 CHEMBL45763 ZINC000001706738 02N4V81704 SCHEMBL1878 CNCCc1ccccc1 CNCCcccccc6 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 SASNBVQSOZSTPD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC IMPPAT3_PHYID001802 CID_12795736 delta7-Avenasterol 7-dehydro-avenasterol|delta avenasterol|delta7-avenasterol|isoavenasterol|avenasterol|δ7-avenasterol|avenasterol|24-ethylidenlathosterol (δ7-avenasterol)|∆7-avenasterol|δ⁷-avenasterol|24 z-ethylidenecholest-7-enol(avenasterol) CID_12795736 CHEBI:166888 ZINC000013548872 I0WYR6393O MolPort-047-605-524 C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C C/C=C\CC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1 MCWVPSBQQXUCTB-OQTIOYDCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID001803 CID_15558616 Alisol A alisol a|Alisol A CID_15558616 CHEMBL467814 ZINC000026826077 MolPort-039-061-801 O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C O[C@H][C@H]CO)C)C))O))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 HNOSJVWYGXOFRP-UNPOXIGHSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 CO;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID001804 CID_15558620 Alisol B alisol b|Alisol B CID_15558620 CHEMBL2059712 CHEBI:81104 ZINC000026829933 MolPort-027-836-480 O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C O[C@H]CC=CCC[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C))))[C@@H]C[C@@H][C@H]OC3C)C))))O)))C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 GBJKHDVRXAVITG-UNPOXIGHSA-N CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1 O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1 CO;CC(=C(C)C)C;CC(=O)C;CC1(C)O[C@@H]1C IMPPAT3_PHYID001805 CID_101306923 (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione alisol c|Alisol C CID_101306923 ZINC000038431997 MolPort-039-338-641 O[C@H]1CC2=C([C@@H](C[C@@H]([C@H]3OC3(C)C)O)C)C(=O)C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C O[C@H]CC=C[C@@H]C[C@@H][C@H]OC3C)C))))O)))C))C=O)C[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 DORJGGFFCMZTHW-KXVAGGRESA-N CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1 OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1 O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1 CO;CC1=C(C)C(=O)CC1;CC1(C)O[C@@H]1C;CC(=O)C IMPPAT3_PHYID001806 CID_86577299 (1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol alismol CID_86577299 ZINC000026833103 MolPort-044-725-883 C=C1CCC(=C[C@H]2[C@H]1CC[C@]2(C)O)C(C)C C=CCCC=C[C@H][C@H]7CC[C@]5C)O)))))))CC)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m0/s1 BUPJOLXWQXEJSQ-KKUMJFAQSA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCC=CC2CCCC12 C=C(C)C;CC(C)=CC;CO IMPPAT3_PHYID001807 CID_10988340 Alismoxide alismoxide|alismoxide CID_10988340 CHEMBL2386511 ZINC000026832397 MolPort-039-052-288 CC(C1=C[C@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)O)C CCC=C[C@H][C@H][C@]CC7))C)O))CC[C@]5C)O))))))))C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1 IWQURBSTAIRNAE-BARDWOONSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2CCCC2CCC1 CC(=CC)C;CO IMPPAT3_PHYID001808 CID_74344393 [2,4-Dihydroxy-6-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-yl] acetate alisol a monoacetate CID_74344393 CC(=O)OC(C(O)(C)C)C(CC(C1=C2CC(O)C3C(C2(CC1)C)(C)CCC1C3(C)CCC(=O)C1(C)C)C)O CC=O)OCCO)C)C))CCCC=CCCO)CCC6CC9))C))C)CCCC6C)CCC=O)C6C)C)))))))))))))))C)))O InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3 WXHUQVMHWUQNTG-UHFFFAOYSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 CC(=O)C;COC(C)=O;CO;CC(=C(C)C)C IMPPAT3_PHYID001809 CID_14036809 23-Acetylalismol B;23-O-Acetylalisol B;Alisol B monoacetate;Alisol B acetate alisol b monoacetate CID_14036809 SCHEMBL22853923 CC(=O)OC(C1OC1(C)C)CC(C1=C2CC(O)C3C(C2(CC1)C)(C)CCC1C3(C)CCC(=O)C1(C)C)C CC=O)OCCOC3C)C))))CCC=CCCO)CCC6CC9))C))C)CCCC6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3 NLOAQXKIIGTTRE-UHFFFAOYSA-N CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1 O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1 CC(=O)C;COC(C)=O;CC1OC1(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID001810 CID_14036813 Alisol C monoacetate alisol c monoacetate CID_14036813 CHEMBL4441811 ZINC000026832141 MolPort-028-754-165 CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C CC=O)O[C@H][C@H]OC3C)C))))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9=O)))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1 KOOCQNIPRJEMDH-QSKXMHMESA-N CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1 OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1 O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1 CC(=O)C;CC(=O)OC;CC1(C)O[C@@H]1C;CC1=C(C)C(=O)CC1;CO IMPPAT3_PHYID001811 CID_5316550 (8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 11-deoxyalisol c CID_5316550 O[C@H]([C@@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C O[C@H][C@@H]CO)C)C))O))C[C@H]C=CCC[C@@H][C@][C@]6CC9))C))C)CCC[C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22?,23+,25+,28+,29+,30+/m1/s1 CXFVPKAJKNKSNF-XDPQAFMSSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 CO;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID001812 CID_12558 Pyrrolizidine pyrrolizidine CID_12558 CHEBI:64950 ZINC000001581211 U81KWZ2JKN SCHEMBL35282 C1CN2C(C1)CCC2 CCNCC5)CCC5 InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2 ADRDEXBBJTUCND-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CN(C)C IMPPAT3_PHYID001813 CID_6986 p-Menthan-3-one isomenthone|p-menthan-3-one CID_6986 CHEMBL1719455 CHEBI:36742 SCHEMBL21710 MolPort-001-779-737 CC1CCC(C(=O)C1)C(C)C CCCCCC=O)C6))CC)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 NFLGAXVYCFJBMK-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID001814 CID_91746617 epi-Longipinanol epi-longipinanol|epi-Longipinanol CID_91746617 C[C@H]1C2CC[C@]([C@H]3C1CCC(C23)(C)C)(C)O C[C@H]CCC[C@][C@H]C7CCCC%106)C)C))))))C)O InChI=1S/C15H26O/c1-9-10-6-8-15(4,16)13-11(9)5-7-14(2,3)12(10)13/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13-,15-/m0/s1 WHIUDXGNUHDGLA-AYMWDHPDSA-N C1CC2CC3CCCC2C3C1 C1CC2CC3CCCC2C3C1 C1CC2CC3CCCC2C3C1 CO IMPPAT3_PHYID001815 CID_129821401 (z,z)-Geranyl linalool (z,z)-geranyl linalool CID_129821401 C/C(=C/C/C=C\C(CCC=C(C)C)(O)C)/CCC=C(C)C C/C=C/C/C=C\CCCC=CC)C)))))O)C))))))/CCC=CC)C InChI=1S/C20H34O/c1-17(2)11-9-14-19(5)13-7-8-15-20(6,21)16-10-12-18(3)4/h8,11-13,15,21H,7,9-10,14,16H2,1-6H3/b15-8-,19-13- SYWIUZCNOUKNSM-JCVFKXLGSA-N C/C=C(/C)C;C/C=C\C;CC=C(C)C;CO IMPPAT3_PHYID001816 CID_72521 Alkannin alkannin CID_72521 CHEMBL28457 CHEBI:2578 ZINC000002015151 075CRZ9995 SCHEMBL33968 MolPort-006-069-191 CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C CC=CC[C@@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))O))))C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 NEZONWMXZKDMKF-JTQLQIEISA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;CO IMPPAT3_PHYID001817 CID_643915 Angelic acid angelic acid|angelic-acid|sumbulic-acid CID_643915 CHEMBL55941 CHEBI:36431 ZINC000000897447 54U4ZPB36F SCHEMBL133954 MolPort-006-111-892 C/C(=C/C)/C(=O)O C/C=C/C))/C=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3- UIERETOOQGIECD-ARJAWSKDSA-N C/C=C(/C)C(=O)O IMPPAT3_PHYID001818 CID_10931 3,3-Dimethylacrylic acid betabeta-dimethylacrylic acid|methyl-crotonic-acid CID_10931 CHEMBL115725 CHEBI:37127 ZINC000000967396 EKV8I38F9I SCHEMBL58395 MolPort-000-676-892 CC(=CC(=O)O)C CC=CC=O)O)))C InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) YYPNJNDODFVZLE-UHFFFAOYSA-N CC(C)=CC(=O)O IMPPAT3_PHYID001819 CID_3806 Juglone hydroxynaphthoquinone|juglone|Juglone CID_3806 CHEMBL43612 CHEBI:15794 ZINC000000526257 W6Q80SK9L6 SCHEMBL34185 MolPort-000-725-926 O=C1C=CC(=O)c2c1c(O)ccc2 O=CC=CC=O)cc6cO)ccc6 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H KQPYUDDGWXQXHS-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 O=C1C=CC(=O)cc1;cO IMPPAT3_PHYID001820 CID_479503 Shikonin shikonin|Shikonin|arnebin-4 CID_479503 CHEMBL9470 CHEBI:81068 ZINC000002015152 3IK6592UBW SCHEMBL33969 MolPort-005-932-876 CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C CC=CC[C@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))O))))C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 NEZONWMXZKDMKF-SNVBAGLBSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;CO IMPPAT3_PHYID001821 CID_591524 2-Hydroxy-6-methoxybenzoic acid 2-hydroxy-6-methoxy-benzoic acid|2-hydroxy-6-methoxybenzoic-acid|6-methoxy-salicylic-acid|2-hydroxy-6-methoxy benzoic acid|2-hydroxy-6-methoxy benzoic acid|2-hydroxy-6-methoxybenzoic acid|2-oh-6-meo benzoic acid CID_591524 CHEMBL3093473 CHEBI:169986 ZINC000000160506 SCHEMBL973470 MolPort-001-760-604 COc1cccc(c1C(=O)O)O COcccccc6C=O)O)))O InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11) AAUQLHHARJUJEH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O;cO IMPPAT3_PHYID001822 CID_317838 Allamandicin allamandicin CID_317838 CHEMBL1996534 COC(=O)C1=COC2C3C1C=CC13OC(=O)C(C1O2)C(O)C COC=O)C=COCCC6C=CC5OC=O)CC5O%11))CO)C InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3 RMYLCIMGXGYTTK-UHFFFAOYSA-N CC1CC2CC3CCCC4CCC2(C1)C43 OC1CC2OC3OCCC4CCC2(O1)C43 O=C1CC2OC3OC=CC4C=CC2(O1)C43 COC(=O)C1=COC(CC1)OC;CC=CC;COC(=O)C;CO IMPPAT3_PHYID001823 CID_5281540 Allamandin allamandin|allamandin CID_5281540 CHEBI:2592 ZINC000004098331 COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2 COC=O)[C@@H][C@@H]O)O[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=C/C))/[C@@H]5O%11 InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1 UEOKCUGZTJHPBW-AAKUPCIZSA-N CC1CC23CCC4CCCC(CC2C1C)C43 CC1C(O)OC23CCC4CCOC(OC12)C43 C=C1C(=O)OC23C=CC4CCOC(OC12)C43 COC(C)=O;CO[C@H](C)O[C@H](O)C;CC=CC;C/C=C1\CCOC1=O IMPPAT3_PHYID001824 CID_5281543 Isoplumericin isoplumericin|Isoplumericin CID_5281543 CHEMBL463014 CHEBI:6042 COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C\C)/[C@@H]1O2 COC=O)C=CO[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=C\C))/[C@@H]5O%11 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1 VFXXNAVZODKBIW-SIEBBUFOSA-N CC1CC23CCC4CCCC(CC2C1C)C43 CC1C(O)OC23CCC4CCOC(OC12)C43 C=C1C(=O)OC23C=CC4C=COC(OC12)C43 COC(=O)C1=CO[C@@H](CC1)OC;CC=CC;C/C=C1/CCOC1=O IMPPAT3_PHYID001825 CID_5281545 Plumericin plumericin|Plumericin CID_5281545 CHEMBL517300 CHEBI:8274 L0126U506Z SCHEMBL4894690 COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2 COC=O)C=CO[C@H][C@H][C@@H]6C=C[C@]5OC=O)/C=C/C))/[C@@H]5O%11 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1 VFXXNAVZODKBIW-JKXVGBJFSA-N CC1CC23CCC4CCCC(CC2C1C)C43 CC1C(O)OC23CCC4CCOC(OC12)C43 C=C1C(=O)OC23C=CC4C=COC(OC12)C43 COC(=O)C1=CO[C@@H](CC1)OC;CC=CC;C/C=C1\CCOC1=O IMPPAT3_PHYID001826 CID_5490292 (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one beta-sitostenone CID_5490292 CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))CC[C@H]CCC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1 KYOFIJXMVNQYFC-VCVIHXEESA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(=CCC3C4CCCC4CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID001827 CID_72281 Hesperetin hesperetin|hesperitin CID_72281 CHEMBL399121 CHEBI:28230 ZINC000000039092 Q9Q3D557F1 SCHEMBL39833 MolPort-003-665-801 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O COcccccc6O)))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID001828 CID_72319 Plumieride plumieride|Plumieride CID_72319 CHEMBL464470 CHEBI:8275 ZINC000004098351 71A048XW8V SCHEMBL419720 MolPort-019-937-205 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)[C@@H]O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 AOPMSFXOYJXDNJ-IRFSQMTFSA-N CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1 OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1 O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=CC;CC1=CCOC1=O IMPPAT3_PHYID001829 CID_6440657 methyl (1S,4aS,7R,7aS)-4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 13-o-p-coumaroylplumieride|plumieride coumarate glucoside|Plumieride coumarate glucoside CID_6440657 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(OC(=O)/C=C/c2ccc(cc2)O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)COC=O)/C=C/cccccc6))O)))))))))C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/b8-5+/t14?,17-,20-,22-,23-,24+,25-,28+,29+,30-/m1/s1 WBCMGDNFDRNGGZ-FKYHQWBNSA-N CC(CCC1CCCCC1)CCC1CC2(CCC3CCCC(CC4CCCCC4)C32)CC1C OC(CCC1CCCCC1)OCC1CC2(CCC3CCOC(OC4CCCCO4)C32)OC1O O=C(C=Cc1ccccc1)OCC1=CC2(C=CC3C=COC(OC4CCCCO4)C32)OC1=O CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=CC;CC1=CCOC1=O;c/C=C/C(=O)OC;cO IMPPAT3_PHYID001830 CID_9223 Benzofuran benzofuran|Benzofuran CID_9223 CHEMBL363614 CHEBI:35260 ZINC000001591814 LK6946W774 SCHEMBL5564 MolPort-000-145-910 c1ccc2c(c1)occ2 cccccc6)occ5 InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H IANQTJSKSUMEQM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 coc IMPPAT3_PHYID001831 CID_8794 Phenylacetonitrile benzyl cyanide|benzyl-cyanide|benzylcyanide|benzylnitrile|phenylacetonitrile|benzyl cyanide|benzylcyanide|Phenylacetonitrile|benzene acetonitrile (=benzyl cyanide)|benzeneacetonitrile|phenylacetonitrile (8)|Phenylacetonitrile CID_8794 CHEMBL3560735 CHEBI:25979 ZINC000001666748 23G40PRP93 SCHEMBL37831 MolPort-001-768-890 N#CCc1ccccc1 N#CCcccccc6 InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 SUSQOBVLVYHIEX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC#N IMPPAT3_PHYID001832 CID_10722 2-Methylbenzaldehyde 2-methyl-benzaldehyde|2-methylbenzaldehyde CID_10722 CHEMBL1487138 CHEBI:27434 ZINC000000896726 Q7E5H6W6BG SCHEMBL58273 MolPort-000-871-244 O=Cc1ccccc1C O=Ccccccc6C InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 BTFQKIATRPGRBS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID001833 CID_2346 Benzyl isothiocyanate 3-benzylisothiocyanate|benzyl isothiocyanate|benzyl-isothiocyanate|benzylisothiocyanate|Benzyl Isothiocyanate CID_2346 CHEMBL55285 CHEBI:17484 ZINC000001529592 871J6YOR8Q SCHEMBL44145 MolPort-000-147-097 S=C=NCc1ccccc1 S=C=NCcccccc6 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 MDKCFLQDBWCQCV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN=C=S IMPPAT3_PHYID001834 CID_8133 2-Butoxyethanol 2-butoxyethanol|ethanol, 2-butoxy CID_8133 CHEMBL284588 CHEBI:63921 ZINC000001690437 I0P9XEZ9WV SCHEMBL15712 MolPort-001-791-489 CCCCOCCO CCCCOCCO InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 POAOYUHQDCAZBD-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID001835 CID_798 Indole indole|indole|Indole|1h-indole|indol CID_798 CHEMBL15844 CHEBI:16881 ZINC000014516984 8724FJW4M5 SCHEMBL698 MolPort-001-738-532 c1ccc2c(c1)[nH]cc2 cccccc6)[nH]cc5 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c IMPPAT3_PHYID001836 CID_5365872 Geranyllinalool geranyl linalool|(E,E)-Geranyl linalool|Geranyl linalool|linalool,geranyl|geranyllinalol|geranyllinalool|(e,e)-geranyl-linalool|Geranyllinalool CID_5365872 CHEBI:74299 VV41XXJ67L SCHEMBL249658 MolPort-004-963-578 C=CC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C C=CCCC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))O)C InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ IQDXAJNQKSIPGB-HQSZAHFGSA-N C=CC;C/C=C(/C)C;CC=C(C)C;CO IMPPAT3_PHYID001837 CID_73399 Pinoresinol (+) pinoresinol|(+)-pinoresinol|Pinoresinol|pinoresinol|(+)pinoresinol CID_73399 CHEMBL260183 CHEBI:40 ZINC000004098921 V4N1UDY811 SCHEMBL122105 MolPort-001-740-983 COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O COcccccc6O))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 HGXBRUKMWQGOIE-AFHBHXEDSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID001838 CID_181681 Medioresinol +-medioresinol|(+)-medioresinol|medioresinol,(+)- CID_181681 CHEMBL376507 CHEBI:67644 ZINC000005665084 SCHEMBL3486411 MolPort-028-754-115 COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O COcccccc6O))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1 VJOBNGRIBLNUKN-BMHXQBNDSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID001839 CID_443023 (+)-Syringaresinol syringaresinol|(+-) syringaresinol|(+)-syringaresinol|(+)syringaresinol|Syringaresinol|+-syringaresinol|syringaresinol,(+)- CID_443023 CHEMBL361362 CHEBI:47 ZINC000004098933 6YWP8N8R9S SCHEMBL120484 MolPort-039-338-974 COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O COcccccc6O))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 KOWMJRJXZMEZLD-HCIHMXRSSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID001840 CID_11617 Diallyl sulfide diallyl sulfide|diallyl sulphide|diallyl-sulfide|allyl sulfide CID_11617 CHEMBL170458 CHEBI:4489 ZINC000001531083 60G7CF7CWZ SCHEMBL45800 MolPort-003-665-654 C=CCSCC=C C=CCSCC=C InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 UBJVUCKUDDKUJF-UHFFFAOYSA-N C=CC;CSC IMPPAT3_PHYID001841 CID_148821 Thiiraneacetonitrile 1-cyano-2,3-epithiopropane|nitrile-thiiraneacetic acid CID_148821 SCHEMBL3671571 C(C#N)C1CS1 CC#N))CCS3 InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 BKIZJNMVTRYGSW-UHFFFAOYSA-N C1CC1 C1CS1 C1CS1 CC#N;CC1CS1 IMPPAT3_PHYID001842 CID_388098 Cardenolide 2 cardeonlides CID_388098 CHEMBL2004236 O=C[C@@]12CC[C@@H](C[C@@]2(O)C=C[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1CC(O)C(C(O1)C)O O=C[C@]CC[C@@H]C[C@@]6O)C=C[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@H]5C=CC=O)OC5)))))))))C))))))))))OCCCO)CCO6)C))O InChI=1S/C29H40O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h5,9,11,15-16,18-22,24-25,31,33-35H,3-4,6-8,10,12-14H2,1-2H3/t16?,18-,19-,20-,21+,22?,24?,25?,26+,27-,28-,29-/m0/s1 YRCCUUYOXFAUMW-NYCXNGLCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C4C=CC5CC(OC6CCCCO6)CCC5C4CCC23)CO1 CC=O;CO;COC(OC)C;CC=CC;CC1=CC(=O)OC1 IMPPAT3_PHYID001843 CID_6439848 Eicosadienoic acid eicosadienic-acid|eicosadienoic acid|Eicosadienoic acid CID_6439848 CHEMBL464983 CHEBI:73731 ZINC000008860490 SCHEMBL416181 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O CCCCC/C=C\C/C=C\CCCCCCCCCC=O)O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- XSXIVVZCUAHUJO-HZJYTTRNSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID001844 CID_9573945 {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid benzylglucosinolate|benzyl glucosinolate|benzylglucosinolate|benzyl glucosinolate|glucotropaeolin|benzyl-glucosinolate|Glucotropaeolin|glucotropeolin CID_9573945 OCC1OC(S/C(=N/OS(=O)(=O)O)/Cc2ccccc2)C(C(C1O)O)O OCCOCS/C=N/OS=O)=O)O))))/Ccccccc6)))))))))CCC6O))O))O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ QQGLQYQXUKHWPX-XNTDXEJSSA-N CC(CC1CCCCC1)CC1CCCCC1 NC(CC1CCCCC1)SC1CCCCO1 N=C(Cc1ccccc1)SC1CCCCO1 CO;COC(S/C(C)=N/OS(=O)(=O)O)C IMPPAT3_PHYID001845 CID_6911854 Sinigrin allyl glucosinolate|allyl-glucosinolate|allylglucosinolate|myronic acid CID_6911854 ZINC000013527691 SCHEMBL325165 C=CC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CC/C=N\OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 PHZOWSSBXJXFOR-PTGZALFTSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID001846 CID_76922 3-Butenyl isothiocyanate 3-butenyl-isothiocyanate|3-butenylisothiocyanate|but-3-enyl-isothiocyanate|3-butenyl* isothiocyanate CID_76922 CHEMBL3593942 CHEBI:138747 ZINC000002556931 13O98H1EW1 SCHEMBL434534 MolPort-006-114-893 C=CCCN=C=S C=CCCN=C=S InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 SKIHGKNFJKJXPX-UHFFFAOYSA-N C=CC;CN=C=S IMPPAT3_PHYID001847 CID_23671158 potassium;[(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate sinigrin CID_23671158 MolPort-044-726-768 C=CC/C(=N\OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+] C=CC/C=N\OS=O)=O)[O-]))))/SCOCCO))CCC6O))O))O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+; QKFAFSGJTMHRRY-ICSBZGNSSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;COC(S/C(C)=N/OS(=O)(=O)[O-])C;CO;[K+] IMPPAT3_PHYID001848 CID_162350 Isovitexin 6-c-glucosylapigenin|apigenin 6-c-glucoside|iso vitexin|isovitexin|Isovitexin|saponaretin|Saponaretin|saponaretin(isovitexin)|vitexin, iso CID_162350 CHEMBL465360 CHEBI:18330 ZINC000004095704 KTQ9R9MS0Q SCHEMBL513620 MolPort-020-005-945 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6))O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 MYXNWGACZJSMBT-VJXVFPJBSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc IMPPAT3_PHYID001849 CID_49777462 Aginoside aginoside CID_49777462 OC[C@H]1O[C@@H](O[C@@H]2CC3[C@H](O)CC4C([C@]3(C[C@H]2O)C)CC[C@]2(C4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CCC(CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]CC[C@H]O)CCC[C@]6C[C@H]%10O)))C))CC[C@]C6C[C@H][C@@H]5[C@@H][C@]O5)CCCCO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18?,19-,20?,21?,22?,23?,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50+/m0/s1 REIZDYUGEPBIJP-IVWYXBSFSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID001850 CID_19310 Dimethyl trisulfide 2,3,4-trithiapentane|dimethyl trisulfide|dimethyl trisulphide|dimethyl-trisulfide|dimethyl trisulde|dimethyl trisulfide|dimethyl- trisulfide|methyl trisulfide CID_19310 CHEBI:4614 3E691T3NL1 SCHEMBL446658 MolPort-003-939-109 CSSSC CSSSC InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 YWHLKYXPLRWGSE-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID001851 CID_79828 Dimethyl tetrasulfide dimethyl tetrasulphide|dimethyl tetrasulfide|dimethyl tetrasulfide|dimethyl- tetrasulfide CID_79828 ZINC000005734567 SCHEMBL565279 CSSSSC CSSSSC InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3 NPNIZCVKXVRCHF-UHFFFAOYSA-N CSSSSC IMPPAT3_PHYID001852 CID_91747207 (Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol valerenol CID_91747207 OC/C(=C\[C@H]1CC[C@@H](C2C1=C(C)CC2)C)/C OC/C=C\[C@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8-/t11-,13+,14?/m0/s1 KIQXKOUFPHTUQS-PNTQQESLSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 CO;C/C(C)=C\C;CC(=C(C)C)C IMPPAT3_PHYID001853 CID_608115 7-Hydroxycadalene 7-hydroxycadalene CID_608115 CHEMBL451475 MolPort-047-585-575 Cc1cc2c(ccc(c2cc1O)C)C(C)C Ccccccccc6cc%10O))))C))))CC)C InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3 RIWNMJBJRPCUBX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cO IMPPAT3_PHYID001854 CID_16590 Diallyl disulfide allitin|allyl disulphide|allyl-disulfide|di-2-propenyl disulfide|diallyl disulfide|diallyl disulphide|diallyl disulphide|diallyl disulphide|diallyl-disulfide|allyl disulfide|allyl disulfide(diallyl disulfide)|diallyl disulfide|diallyl disulfidea|diallyl disulfidea|diallyl sulfide|diallyl sulfidea|diallyl sulfidea CID_16590 CHEMBL366603 CHEBI:4488 ZINC000001531082 5HI47O6OA7 SCHEMBL93944 MolPort-003-665-653 C=CCSSCC=C C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 PFRGXCVKLLPLIP-UHFFFAOYSA-N C=CC;CSSC IMPPAT3_PHYID001855 CID_6430888 3-Mercapto-2-methylpentan-1-ol 3-mercapto-2-methylpentan-1-ol CID_6430888 7XRY329G5S SCHEMBL1011492 MolPort-009-683-202 CCC(C(CO)C)S CCCCCO))C))S InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 HABNNYNSJFKZFE-UHFFFAOYSA-N CO;CS IMPPAT3_PHYID001856 CID_44566818 Agigenin agigenin CID_44566818 CHEMBL468875 CHEBI:72849 N5BOT0UHWR C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@@H]O)[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1 FYRLHXNMINIDCB-LEGLVIAUSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001857 CID_118284 4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one blumenol c CID_118284 CC(CCC1C(=CC(=O)CC1(C)C)C)O CCCCCC=CC=O)CC6C)C)))))C)))))O InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3 UEEJDIUOCUCVHN-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID001858 CID_12377 Dipropyl disulfide dipropyl disulfide|dipropyl disulphide|dipropyl-disulfide|propyl disulfide, di|dipropyl disulfid|dipropyl disulfide CID_12377 CHEBI:45758 ZINC000001531084 I7K169J70F SCHEMBL113363 MolPort-003-926-595 CCCSSCCC CCCSSCCC InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 ALVPFGSHPUPROW-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001859 CID_5364752 trans-2-Pentenal (e)-2-pentenal|e-2-pentenal|(e)-pent-2-enal|(e)-2-pentenai CID_5364752 CHEMBL256368 CHEBI:156100 ZINC000002031161 7A4R3CQA2T SCHEMBL262487 MolPort-001-792-167 CC/C=C/C=O CC/C=C/C=O InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ DTCCTIQRPGSLPT-ONEGZZNKSA-N C/C=C/C=O IMPPAT3_PHYID001860 CID_5283321 2,4-Heptadienal (e,e)-2,4-heptadienal|ee-24-heptadienal|2-4 heptadienal|(e,e)-2-4-hexadienal|(e)-2,(e)-4-heptadienal|2,4-heptadienal|2,4-heptadienal, (e,e)-|2e,4e-heptadienal CID_5283321 CHEMBL2269080 CHEBI:132837 ZINC000002567938 VY79R3SU8X SCHEMBL231267 MolPort-001-769-755 CC/C=C/C=C/C=O CC/C=C/C=C/C=O InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+ SATICYYAWWYRAM-VNKDHWASSA-N C/C=C/C=C/C=O IMPPAT3_PHYID001861 CID_6444309 Mycorradicin mycorradicin CID_6444309 C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C(=O)O C/C=C\C=C\C=C\C=C\C=O)O))))/C))))))/C=C/C=O)O InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+ UXBCAWHJMZPSBQ-HBPHNZTASA-N CC(/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C(=O)O IMPPAT3_PHYID001862 CID_52931439 Neoagigenin neoagigenin CID_52931439 ZINC000139581827 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@@H]O)[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1 FYRLHXNMINIDCB-UAANVFKFSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID001863 CID_8063 Pentanal pentanal|valeraldehyde|valeraldehyde|Pentanal|n-pentanal|valeraldeh yde CID_8063 CHEMBL18602 CHEBI:84069 ZINC000001667603 B975S3014W SCHEMBL28721 MolPort-001-768-920 CCCCC=O CCCCC=O InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 HGBOYTHUEUWSSQ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001864 CID_439213 D-Glucosamine d-glucosamine|glucosamine|glucosamine (d) CID_439213 CHEMBL493287 CHEBI:47977 SCHEMBL167831 OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)N OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))N InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 MSWZFWKMSRAUBD-IVMDWMLBSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C;CN IMPPAT3_PHYID001865 CID_441437 Quercitol d-quercitol|quercitol|d-quercitol|D-quercitol|Quercitol|(+)quercitol CID_441437 CHEMBL1950778 CHEBI:27371 ZINC000004097493 M8H1D7SDLM SCHEMBL6079050 O[C@@H]1C[C@@H](O)[C@@H](C([C@H]1O)O)O O[C@@H]C[C@@H]O)[C@@H]C[C@H]6O))O))O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 IMPKVMRTXBRHRB-MBMOQRBOSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID001866 CID_5366552 Methyl propenyl disulfide methyl-1-propenyl disulphide|disulfide, methyl 1-propenyl CID_5366552 ZINC000005371734 U35908447Y SCHEMBL3505599 CSS/C=C/C CSS/C=C/C InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+ FUDUFCLRGSEHAJ-ONEGZZNKSA-N C/C=C/SSC IMPPAT3_PHYID001867 CID_61926 Allyl methyl trisulfide allyl methyl trisulfide|allyl methyl trisulphide|allylmethyl trisulphides|allylmethyl mono-, di and trisulphides|methylallyl trisulphide|allyl methyl trisulfidea|allyl methyl trisulfidea|methyl allyl trisulfide|trisulfide, methyl 2-propenyl CID_61926 ZINC000001850544 983O8ZL28A SCHEMBL534079 CSSSCC=C CSSSCC=C InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 JGMPRNFEEAJLAJ-UHFFFAOYSA-N CSSSC;C=CC IMPPAT3_PHYID001868 CID_525328 3-Vinyl-1,2-dithiacyclohex-4-ene 3-vinyl-1,2-dithi-4-ene|3-vinyl-1,2-dithiacyclohex-4-ene CID_525328 SCHEMBL2928659 C=CC1SSCC=C1 C=CCSSCC=C6 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-4,6H,1,5H2 UQXHSMWBRGWFBK-UHFFFAOYSA-N C1CCCCC1 C1CCSSC1 C1=CCSSC1 C=CC;CSSC;CC=CC IMPPAT3_PHYID001869 CID_16315 Diallyl trisulfide allyl trisulfide|di-2-propenyl trisulfide|diallyl trisulfide|diallyl trisulphide|di-2-propenyl trisulphide|diallyl-trisulfide|diallyl trisulfide|diallyl trisulfidea|diallyl trisulfidea|trisulfide, di-2-propenyl CID_16315 CHEMBL123040 CHEBI:78492 0ZO1U5A3XX SCHEMBL562845 MolPort-003-665-652 C=CCSSSCC=C C=CCSSSCC=C InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 UBAXRAHSPKWNCX-UHFFFAOYSA-N C=CC;CSSSC IMPPAT3_PHYID001870 CID_39661 5-Methyl-1,2,3-thiadiazole 5-methyl-1,2,3-thiadiazole CID_39661 CHEBI:144324 SCHEMBL762980 MolPort-019-956-537 Cc1cnns1 Cccnns5 InChI=1S/C3H4N2S/c1-3-2-4-5-6-3/h2H,1H3 PJBPUBIFRFCYHE-UHFFFAOYSA-N C1CCCC1 C1CSNN1 c1csnn1 c1csnn1 IMPPAT3_PHYID001871 CID_75552 Diallyl tetrasulfide di-2-propenyl tetrasulfide|diallyl tetrasulphide|diallyl tetrasulfide|diallyl tetrasulfide|tetrasulfide,di-2-propenyl CID_75552 CHEMBL1947232 ZINC000001841213 WRP12IW1D7 SCHEMBL389609 MolPort-006-148-141 C=CCSSSSCC=C C=CCSSSSCC=C InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2 RMKCQUWJDRTEHE-UHFFFAOYSA-N C=CC;CSSSSC IMPPAT3_PHYID001872 CID_247995 Methyl 4-methyl-4-nitropentanoate pentanoic,acid, 4-methyl-4-nitro-,methyl ester CID_247995 ZINC000001691721 SCHEMBL475682 MolPort-001-781-570 COC(=O)CCC([N+](=O)[O-])(C)C COC=O)CCC[N+]=O)[O-]))C)C InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-4-6(9)12-3/h4-5H2,1-3H3 MROVMGGCWUQHMR-UHFFFAOYSA-N COC(C)=O;C[N+](=O)[O-] IMPPAT3_PHYID001873 CID_550010 Methoxyacetic acid, cyclopentyl ester methoxyacetic acid, cyclopentyl ester CID_550010 COCC(=O)OC1CCCC1 COCC=O)OCCCCC5 InChI=1S/C8H14O3/c1-10-6-8(9)11-7-4-2-3-5-7/h7H,2-6H2,1H3 SFUGJRHSCRIYCR-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 COC;COC(C)=O IMPPAT3_PHYID001874 CID_91808874 (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid cycloalliin|cycloallin|cycloallin|Cycloallin|cyclo alliin CID_91808874 C[C@H]1CS(=O)C[C@H](N1)C(=O)O C[C@H]CS=O)C[C@H]N6)C=O)O InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11?/m0/s1 JYMHODZXTIGVPA-OHYCWAGJSA-N CC1CCCCC1 O[SH]1CCNCC1 O=S1CCNCC1 CS(=O)C;CNC;CC(=O)O IMPPAT3_PHYID001875 CID_441491 Propanethial S-oxide e-propanethial s-oxide|thiopropanal-s-oxide|z-propanethial s-oxide|thiopropanal-s-oxide CID_441491 CHEBI:8475 ZINC000004658604 TLN93NUR7S SCHEMBL1490696 CCC=S=O CCC=S=O InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3 BAZSXBOAXJLRNH-UHFFFAOYSA-N CC=S=O IMPPAT3_PHYID001876 CID_25202184 2-Azaniumyl-3-propylsulfinylpropanoate (r)c(r)s- s-propylcysteine sulfoxide CID_25202184 CHEBI:173840 SCHEMBL17789223 [O-]C(=O)C([NH3+])CS(=O)CCC [O-]C=O)C[NH3+])CS=O)CCC InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) JZKMSAGUCSIIAH-UHFFFAOYSA-N CC(=O)[O-];C[NH3+];CS(C)=O IMPPAT3_PHYID001877 CID_7848 1-Propanethiol 1-propanethiol|propanethiol|propane-1-thiol CID_7848 CHEMBL1236818 CHEBI:8473 ZINC000000897490 4AB0N08V2H SCHEMBL5467 CCCS CCCS InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 SUVIGLJNEAMWEG-UHFFFAOYSA-N CS IMPPAT3_PHYID001878 CID_5319754 2-Methyl-2-pentenal 2-methylpent-2-enal|2-methyl-2-pentenal|pent-2-enal, 2-methyl|2-methyl-2-pentanal CID_5319754 CHEMBL2270062 ZINC000001699996 98QAG1U530 SCHEMBL191298 MolPort-001-783-400 C/C(=C\CC)/C=O C/C=C\CC)))/C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ IDEYZABHVQLHAF-GQCTYLIASA-N C/C=C(\C)C=O IMPPAT3_PHYID001879 CID_16591 Allyl propyl disulfide 2-prrpenyl propyl disulfide|allyl propyl disulfide|allylpropyl disulphide|allyl-propyl-disulfide CID_16591 CHEMBL3187351 CHEBI:173628 ZINC000002038819 0167D73R1T SCHEMBL1300739 MolPort-005-940-397 CCCSSCC=C CCCSSCC=C InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 FCSSPCOFDUKHPV-UHFFFAOYSA-N CSSC;C=CC IMPPAT3_PHYID001880 CID_5320835 Quercetin 3,4'-diglucoside 4-o-beta-d-glucopyranoside-hirsutrin|quercetin-3,4'-diglucoside|quercetin 3,4'-diglucoside CID_5320835 CHEMBL1098352 CHEBI:131498 ZINC000049781425 SCHEMBL934200 MolPort-019-937-450 OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 RPVIQWDFJPYNJM-DEFKTLOSSA-N CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID001881 CID_11968881 Quercetin 7,4'-diglucoside 4-o-beta-d-glucopyranoside-quercimeritrin|quercetin-7,4'-diglucoside CID_11968881 CHEMBL2206210 CHEBI:131499 ZINC000095563815 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6)O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1 QZXHFNCQMMUANB-UINLEYECSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID001882 CID_9914062 6-Kestose 6-kestose CID_9914062 CHEBI:64833 ZINC000087529000 G7AZF7CGY8 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 ODEHMIGXGLNAKK-OESPXIITSA-N C1CCC(CC2CCC(CCC3CCCC3)C2)CC1 C1CCC(OC2CCC(COC3CCCO3)O2)OC1 C1CCC(OC2CCC(COC3CCCO3)O2)OC1 CO;CO[C@@](C)(C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID001883 CID_4979367 Alliofuroside A alliofuroside a|alliofuroside abetabetaalpha|alliofuroside A CID_4979367 OCC1OC(OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CC=C4C(C3CC2)(C)C(CC(C4)O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCO)OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)O)))OCOCCCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))C))))))))C))))CCC6O))O))O InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 HWYCRLFVQVFKPD-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C4CCC4CCCC(CC6CCCCC6CC6CCCCC6)C45)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;COC(C)(O)C;CC=C(C)C;COC(C)OC IMPPAT3_PHYID001884 CID_5781 Alloxan alloxan CID_5781 CHEMBL1096009 CHEBI:76451 ZINC000001631379 6SW5YHA5NG SCHEMBL64547 MolPort-001-780-132 O=C1NC(=O)C(=O)C(=O)N1 O=CNC=O)C=O)C=O)N6 InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) HIMXGTXNXJYFGB-UHFFFAOYSA-N CC1CC(C)C(C)C(C)C1 OC1NC(O)C(O)C(O)N1 O=C1NC(=O)C(=O)C(=O)N1 O=C1NC(=O)C(=O)C(=O)N1 IMPPAT3_PHYID001885 CID_3085030 Asperosid asperoside|dichotomin CID_3085030 OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3[C@H](C)[C@@](O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCCCC=CCCC6CCCC6CCC5[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53)80-51-43(68)38(63)35(60)23(3)74-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3/t21?,22-,23-,24-,25-,27?,28?,29?,30?,31?,32+,33+,34?,35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49+,50+,51-,52-,53-,54+,55?,56?,57+/m0/s1 YHKROSUJLZTZDS-IOLWVCCESA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCC(CC9CCCCC9)CC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCC(OC7CCCCO7)CO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCC(OC5CCCCO5)CO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(O)C IMPPAT3_PHYID001886 CID_147806 2,3-Dihydroflavon-3-ol dihydroflavonol CID_147806 CHEBI:48040 SCHEMBL130234 MolPort-000-447-968 OC1C(Oc2c(C1=O)cccc2)c1ccccc1 OCCOccC6=O))cccc6)))))))cccccc6 InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H YEDFEBOUHSBQBT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CO;cOC;cC(=O)C IMPPAT3_PHYID001887 CID_7009567 gamma-Glutamylmethionine gamma-glu-met|l-l-gamma-glutamylmethionine CID_7009567 CHEBI:82965 ZINC000002384789 SCHEMBL237467 CSCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N CSCC[C@@H]C=O)O))NC=O)CC[C@@H]C=O)O))N InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1 RQNSKRXMANOPQY-BQBZGAKWSA-N CSC;CC(=O)O;CC(=O)NC;CN IMPPAT3_PHYID001888 CID_101337437 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol parisaponin i CID_101337437 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,34+,35-,36+,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50?/m0/s1 FAFUWLJMHOPRJO-DPAIGORZSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(O)(C)OC IMPPAT3_PHYID001889 CID_20371837 (E)-1-Propene-1-sulfenic acid propenyl sulfenic acid|propenylsulfenic acid|propenyl sulfenic acid|Propenyl sulfenic acid CID_20371837 ZINC000014679881 SCHEMBL1648561 C/C=C/SO C/C=C/SO InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ MJPOWQTYEJVYKF-NSCUHMNNSA-N C/C=C/SO IMPPAT3_PHYID001890 CID_180441 4-Octylcyclopentane-1,3-dione tsibulin 1|Tsibulin 1 CID_180441 CHEBI:174070 SCHEMBL2812341 CCCCCCCCC1CC(=O)CC1=O CCCCCCCCCCC=O)CC5=O InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3 SKPOJVSKGJMOJV-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)C1 O=C1CCC(=O)C1 CC(=O)C IMPPAT3_PHYID001891 CID_14391671 Tsibulin 2 tsibulin 2|Tsibulin 2 CID_14391671 SCHEMBL2813595 CCCCCCC1CC(=O)CC1=O CCCCCCCCC=O)CC5=O InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 XVMHOOYMJFUEQW-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)C1 O=C1CCC(=O)C1 CC(=O)C IMPPAT3_PHYID001892 CID_11487 Diphenylamine diphenylamine CID_11487 CHEMBL38688 CHEBI:4640 ZINC000000967716 9N3CBB0BIQ SCHEMBL229 MolPort-001-641-019 c1ccc(cc1)Nc1ccccc1 cccccc6))Ncccccc6 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(NC2CCCCC2)CC1 c1ccc(Nc2ccccc2)cc1 cNc IMPPAT3_PHYID001893 CID_65036 Allicin allicin|diallyl thiosulfinate|diallyl thiosulfinate CID_65036 CHEMBL359965 CHEBI:28411 3C39BY17Y6 SCHEMBL2920 MolPort-006-147-918 C=CCSS(=O)CC=C C=CCSS=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 JDLKFOPOAOFWQN-UHFFFAOYSA-N C=CC;CSS(C)=O IMPPAT3_PHYID001894 CID_87310 3-(Allylsulphinyl)-L-alanine alliin|(+)-s-allyl-l-cysteine sulphoxide (alliin) CID_87310 CHEMBL464166 SCHEMBL118140 MolPort-003-665-651 N[C@H](C(=O)O)CS(=O)CC=C N[C@H]C=O)O))CS=O)CC=C InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 XUHLIQGRKRUKPH-ITZCMCNPSA-N CN;CC(=O)O;CS(C)=O;C=CC IMPPAT3_PHYID001895 CID_182092 S-Methyl-L-cysteine sulfoxide 5-methyl-l-cysteine-sulphoxide (methiin)|s-methyl cysteine sulfoxide|(+)-s-methyl-l-cysteine-sulfoxide|(+)s-methyl-l-cysteine sulfoxide|s-me-l-cysteine sulfoxide|methiin CID_182092 CHEMBL464167 CHEBI:157782 SCHEMBL209225 MolPort-003-987-755 CS(=O)C[C@@H](C(=O)O)N CS=O)C[C@@H]C=O)O))N InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 ZZLHPCSGGOGHFW-BUKSALPDSA-N CS(C)=O;CC(=O)O;CN IMPPAT3_PHYID001896 CID_10975657 D-Ribose ribose CID_10975657 CHEBI:47006 SCHEMBL339948 O[C@@H]1COC([C@@H]([C@@H]1O)O)O O[C@@H]COC[C@@H][C@@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 SRBFZHDQGSBBOR-SOOFDHNKSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C IMPPAT3_PHYID001897 CID_6431294 cis-3,5-Diethyl-1,2,4-trithiolane cis-3,5-diethyl-1,2,4-trithiolane|trithiolane, 1-2-4, cis-3-5-diethyl CID_6431294 ZINC000032152906 V2YE273DGE SCHEMBL7131311 CC[C@@H]1SS[C@@H](S1)CC CC[C@@H]SS[C@@H]S5)CC InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6+ WQXXXHMEBYGSBG-OLQVQODUSA-N C1CCCC1 C1SCSS1 C1SCSS1 C[C@@H]1SS[C@H](C)S1 IMPPAT3_PHYID001898 CID_101641343 Alliospiroside A alliospiroside a|alliospiroside A CID_101641343 ZINC000253634399 O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)C1)C O[C@H]C[C@@H]O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1 SKHJNNFXCKTDBG-AVASPMLUSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](OC)C;CO[C@@](C)(C)OC;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID001899 CID_101641344 Alliospiroside B alliospiroside b|alliospiroside B CID_101641344 ZINC000255212052 OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@H]O)CC=CC[C@@H][C@@H][C@@]%106C))CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26+,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1 GHUUTEXYFBCKSM-APVZEETFSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@](C)(C)OC;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID001900 CID_12487714 2,4,6-Triethyl-1,3,5-trithiane 2,4,6-triethyl-1,3,5-trithiane CID_12487714 CHEBI:174133 ZINC000039236335 SCHEMBL11820605 CCC1SC(CC)SC(S1)CC CCCSCCC))SCS6)CC InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3 PHQSYHLEPPMJSU-UHFFFAOYSA-N C1CCCCC1 C1SCSCS1 C1SCSCS1 CC1SC(C)SC(C)S1 IMPPAT3_PHYID001901 CID_547350 2,4,6-Triethyl-1,3,5-dithiazinane 5,6-dihydro-2,4,6-triethyl-4h-1,3,5-dithiazine|5,6-dihydro-2,4,6-triethyl-4H-1,3,5-dithiazine CID_547350 9PHT7XFK4F SCHEMBL4946971 CCC1NC(CC)SC(S1)CC CCCNCCC))SCS6)CC InChI=1S/C9H19NS2/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-10H,4-6H2,1-3H3 AANIECMHWBXFCP-UHFFFAOYSA-N C1CCCCC1 C1NCSCS1 C1NCSCS1 CC1NC(C)SC(C)S1 IMPPAT3_PHYID001902 CID_44256721 Cyanidin 3-laminaribioside Cyanidin-3-laminaribioside|cyanidin-3-laminariobioside CID_44256721 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@@H]1O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O)))))))O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17?,18?,19-,20-,21?,22-,23?,25?,26+,27-/m1/s1 YXBNLEZVGITYGW-VVIARYNYSA-O C1CCC(CC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CC(OC3CCCCO3)CCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CC(OC3CCCCO3)CCO2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID001903 CID_10143380 Cyanidin 3-malonylglucoside cyanidin-3-malonylglucoside|Cyanidin-3-malonylglucoside|cyanidin-3-malonylglucoside CID_10143380 OC(=O)CC(=O)OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C(C1O)O)O OC=O)CC=O)OCCOCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CCC6O))O))O InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1 ROQLTZUOXIQBDO-UHFFFAOYSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CC(=O)O;CO;COC(C)=O;cOC(C)OC;cO;c[o+]c IMPPAT3_PHYID001904 CID_58219327 Thiosulfinate thiosulfinate CID_58219327 SCHEMBL12728371 C/C=C/SS(=O)/C=C/C C/C=C/SS=O)/C=C/C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3/b5-3+,6-4+ GYJUUWJKEUIYPF-GGWOSOGESA-N C/C=C/SS(=O)/C=C/C IMPPAT3_PHYID001905 CID_12514 2,5-Dimethylthiophene 2,5-dimethylthiophene|2,5-dimethylthiophene|2,5-dimethyl-thiophene|thiophene, 2,5-dimethyl- CID_12514 CHEBI:167073 ZINC000001690407 V6DDX6WB12 SCHEMBL64283 MolPort-016-633-153 Cc1ccc(s1)C Cccccs5)C InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GWQOOADXMVQEFT-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID001906 CID_13962928 1-O-feruloyl-beta-D-glucose 1-feruloyl-beta-d-glucoside|1-o-ferruloyl-beta-d-glucose|1-o-feruloyl-beta-d-glucose CID_13962928 CHEMBL1778418 CHEBI:81321 ZINC000013507070 SCHEMBL546975 MolPort-019-936-747 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/cccccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 JWRQVQWBNRGGPK-PMQCXRHVSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCCCO1 CO;c/C=C/C(=O)O[C@@H](C)OC;cOC;cO IMPPAT3_PHYID001907 CID_14158117 1-O-(4-Coumaroyl)-beta-D-glucose 1-o-p-coumaroyl-beta-d-glucose CID_14158117 CHEMBL464612 CHEBI:71498 ZINC000013507867 SCHEMBL545860 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/cccccc6))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 DSNCQKUYZOSARM-QVLXMGEUSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCCCO1 CO;c/C=C/C(=O)O[C@@H](C)OC;cO IMPPAT3_PHYID001908 CID_16592 Methyl propyl disulfide 1-methyldithio-propane|methyl-propyl-disulfide|methyl propyl disulfide|methyl propyl disulfide CID_16592 CHEBI:89629 ZINC000002038818 8M12K3FU0T SCHEMBL441902 CCCSSC CCCSSC InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3 PUCHCUYBORIUSM-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001909 CID_17129 2-Methylbutyl 2-methylbutyrate 2-methyl-butyl-2-methyl-butyrate|2-methyl-butyr-2-aldehyde|2-methyl butyl-2-methyl butyrate|2-methylbutyl 2-methyl butyrate|2-methylbutyl 2-methylbutyrate|(syn_2-methylbutyl 2-methyl butanoate)|2-methyibutyl-2-methyl butyrate|butanoic acid-2-methyl,2-methyl butyl ester|butanoic acid-3-methyl,2-methylbutyl ester|2-Methylbutyl 2-methylbutyrate CID_17129 HYC739X7BP SCHEMBL1172359 MolPort-005-940-404 CCC(COC(=O)C(CC)C)C CCCCOC=O)CCC))C)))))C InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3 PVYFCGRBIREQLL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001910 CID_34295 2,3-Dimethylthiophene 2,3-dimethylthiophene|2,3-dimethyl-thiophene CID_34295 ZINC000001845895 VJY61TQ8W6 SCHEMBL113923 MolPort-016-633-163 Cc1sccc1C Ccsccc5C InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3 BZYUMXXOAYSFOW-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID001911 CID_34296 2,4-Dimethylthiophene 2,4-dimethylthiophene|2,4-dimethylthiophene|2,4-dimethyl-thiophene|thiophene, 2-4-dimethyl CID_34296 ZINC000001845884 Q9B2TF3UVC SCHEMBL40746 MolPort-016-633-162 Cc1scc(c1)C Ccsccc5)C InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 CPULIKNSOUFMPL-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID001912 CID_5281761 1-Caffeoyl-beta-D-glucose 1-caffeoyl-beta-d-glucoside|1-o-caffeoyl-beta-d-glucose CID_5281761 CHEMBL482242 CHEBI:614 ZINC000004098724 SCHEMBL546757 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/cccccc6)O))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 WQSDYZZEIBAPIN-VBQORRLJSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCCCO1 CO;c/C=C/C(=O)O[C@@H](C)OC;cO IMPPAT3_PHYID001913 CID_5362851 2-Methylpent-2-en-1-ol 2-methyl-pent-2-en-1-al CID_5362851 ZINC000002039394 SCHEMBL712008 CC/C=C(/CO)\C CC/C=C/CO))\C InChI=1S/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3/b6-4+ KIKXGIRAIYTCRB-GQCTYLIASA-N C/C=C(/C)C;CO IMPPAT3_PHYID001914 CID_6433417 2-Methyl-2-buten-1-OL 2-methyl-but-2-en-1-al|2-methyl-2-buten-1-ol|(e)-2-methyl-2-buten-1-ol CID_6433417 ZINC000002037668 FF5W0ROP10 SCHEMBL10666 MolPort-044-652-236 C/C(=C\C)/CO C/C=C\C))/CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+ NEJDKFPXHQRVMV-HWKANZROSA-N C/C=C(\C)C;CO IMPPAT3_PHYID001915 CID_7359 2-Ethylbutanal 2-ethyl butanal CID_7359 CHEMBL273782 CHEBI:173345 ZINC000001866965 676JY5569P SCHEMBL29715 MolPort-001-791-807 CCC(C=O)CC CCCC=O))CC InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 UNNGUFMVYQJGTD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001916 CID_9338 2,6-Dihydroxybenzoic acid 2,6-dihydroxy benzoic acid CID_9338 CHEMBL454808 CHEBI:68465 ZINC000000388545 RSA5G6VRPV SCHEMBL224031 MolPort-001-756-368 OC(=O)c1c(O)cccc1O OC=O)ccO)cccc6O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID001917 CID_170833 (-)-Isopulegol isopulegol|isopulegol|Isopulegol|Isopulegol|l-isopulegol|(-)-isopulegol|iso-pulegol|isopulegol (p-menth-8-en-3-ol)|lsopulegol|(-)-Isopulegol CID_170833 CHEMBL237994 CHEBI:70479 ZINC000002558675 3TH92O3BXN SCHEMBL43859 MolPort-003-895-936 C[C@@H]1CC[C@H]([C@@H](C1)O)C(=C)C C[C@@H]CC[C@H][C@@H]C6)O))C=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 ZYTMANIQRDEHIO-KXUCPTDWSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID001918 CID_7361 Furfuryl alcohol 2-furfuryl alcohol|furfurol|furfuryl alcohol|furfurylalcohol|2-Furfuryl alcohol|Furfuryl alcohol|Furfurylalcohol|2-furanmethanol|furfuryl alcohol|2-furanmethanol⁄ CID_7361 CHEMBL308187 CHEBI:207496 ZINC000001648266 D582054MUH SCHEMBL37326 MolPort-000-872-013 OCc1ccco1 OCcccco5 InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 XPFVYQJUAUNWIW-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;coc IMPPAT3_PHYID001919 CID_23217 1-Heptadecene 1-Heptadecene|1 -heptadecene|heptadecene|heptadec-1-ene|hexahydroaplotaxene|1-Heptadecene CID_23217 CHEBI:64502 ZINC000059201194 P33057D09T SCHEMBL35407 CCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCC=C InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 ADOBXTDBFNCOBN-UHFFFAOYSA-N C=CC IMPPAT3_PHYID001920 CID_10409 Cyclopentadecanone cyclopentadecanone CID_10409 CHEMBL3188770 ZINC000003860311 T09G246LET SCHEMBL111707 MolPort-003-929-470 O=C1CCCCCCCCCCCCCC1 O=CCCCCCCCCCCCCCC%15 InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2 OSOIQJGOYGSIMF-UHFFFAOYSA-N CC1CCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCC1 O=C1CCCCCCCCCCCCCC1 CC(=O)C IMPPAT3_PHYID001921 CID_581046 5-Methoxypyrimidin-4-ol 4-hydroxy-5-methoxy pyrimidine CID_581046 ZINC000008100991 SCHEMBL6168921 MolPort-004-758-658 COc1cnc[nH]c1=O COccnc[nH]c6=O InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8) WOKGGVGWBXBJPK-UHFFFAOYSA-N CC1CCCCC1 OC1CCNCN1 O=c1ccnc[nH]1 c=O;cOC;cnc;c[nH]c IMPPAT3_PHYID001922 CID_119097326 1-Propyltrithiopropane 1-propyl-trithio-propane CID_119097326 CCCC(C(S)C)(S)S CCCCCS)C))S)S InChI=1S/C6H14S3/c1-3-4-6(8,9)5(2)7/h5,7-9H,3-4H2,1-2H3 CZPIJYNHCQSOEK-UHFFFAOYSA-N CC(C)(S)S;CS IMPPAT3_PHYID001923 CID_44263331 5-Dehydro-avenasterol 5-dehydro-avenasterol|5-dehydroavenasterol|5-dehydroavenasterol CID_44263331 ZINC000059789297 SCHEMBL4625891 C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C C/C=C\CC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1 XPRWWANUPMYKMF-HVEGQNEHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 C/C=C(\C)C;CC1=CC=C(C)CC1;CO IMPPAT3_PHYID001924 CID_94204 24-Methylenecycloartanol 24-methylene cycloartanol|24-methylene-cycloartanal|24-methylene-cycloartanol|24-methylene-cycloartenal|24-methylene-cycloartenol|24-methylenecycloartanol|24-methylenecycloratenol|24-methylenecycloartanol|24-methyl-cycloartenol|24-methylene cycloartenol|25-methylene cycloartenol|24-methylene cycloartanol|24-methylene cycloartenol|Cycloartanol, 24-methylene|Cycloartanol,24-methylene|Cycloartenol, 24-methylene|24-me-enecycloartanol|24-methylenecycloartenol CID_94204 CHEMBL376350 CHEBI:1307 ZINC000004097817 FI34181G3X SCHEMBL1653320 MolPort-028-599-901 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 BDHQMRXFDYJGII-UEBIAWITSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID001925 CID_79089 3,4-Dimethylthiophene 3,4-dimethylthiophene|3,4-dimethylthiophene|3,4-dimethyl-thiophene|thiophene, 3-4-dimethyl CID_79089 CHEBI:89511 ZINC000002383464 96Q084Q43E SCHEMBL129408 MolPort-001-761-261 Cc1cscc1C Cccscc5C InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3 GPSFYJDZKSRMKZ-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID001926 CID_5280896 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (+) abscisic acid|(+)-abscisic acid|(+)-abscisic-acid|(+)-trans-2-abscisic-acid|(+)-trans-abscisic-acid|abscisic acid|abscisic acid (aba)|abscisin ii|abscissic-acid|abscisin II|abscisic acid|Abscisic acid|abscissin ii (dormin)|abscissin ii (dormin)|absisic acid CID_5280896 CHEMBL288040 CHEBI:2365 ZINC000004492870 72S9A8J5GW SCHEMBL33612 MolPort-003-925-024 OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C OC=O)/C=C\C=C\[C@@]O)C=CC=O)CC6C)C)))))C)))))/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 JLIDBLDQVAYHNE-YKALOCIXSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=C/C(=O)O)/C=C/C;CO;CC(=O)C=C(C)C IMPPAT3_PHYID001927 CID_7765 Acetal 1-1-diethoxy-ethane|acetaldehyde diethyl acetal|1,1-diethoxyethane|acetal|1,1-diethoxy-ethane|diethyl acetal* CID_7765 CHEMBL1338583 ZINC000000404268 5G14F9E2HB SCHEMBL9459 MolPort-001-779-696 CCOC(OCC)C CCOCOCC)))C InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 DHKHKXVYLBGOIT-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID001928 CID_60961 Adenosine adenosine CID_60961 CHEMBL477 CHEBI:16335 ZINC000002169830 K72T3FS567 SCHEMBL731 MolPort-001-838-229 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;COC;cn(C)c;cnc;cN IMPPAT3_PHYID001929 CID_4638509 Alliospiroside C alliospiroside c CID_4638509 OC1CC(OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C2(C(=CCC3C2CCC2(C3CC3C2C(C)C2(O3)OCC(C(C2)O)C)C)C1)C OCCCOCOCCCC6OCOCC)CCC6O))O))O)))))))O))O))))))CC=CCCC6CCCC6CCC5CC)CO5)OCCCC6)O))C))))))))))C))))))))C6))C InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3 CEUOJNPNKKLCDB-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(C)OC;COC(C)(C)OC;CC=C(C)C IMPPAT3_PHYID001930 CID_13939861 Alliospiroside D alliospiroside d CID_13939861 CHEBI:169837 OCC1OC(OC2CC(O)CC3=CCC4C(C23C)CCC2(C4CC3C2C(C)C2(O3)OCC(C(C2)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCCO)CC=CCCCC%106C))CCCC6CCC5CC)CO5)OCCCC6)O))C))))))))))C))))))))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3 WPICZBAEKPIRLJ-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001931 CID_98781 Allyl propyl sulfide allyl-propyl-sulfide CID_98781 ZINC000001644622 6038AN0CTJ SCHEMBL3506130 MolPort-000-005-311 CCCSCC=C CCCSCC=C InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 JMLIYQJQKZYHDQ-UHFFFAOYSA-N CSC;C=CC IMPPAT3_PHYID001932 CID_525330 Allyl propyl trisulfide allyl-propyl-trisulfide CID_525330 SCHEMBL2929093 CCCSSSCC=C CCCSSSCC=C InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3 IXJMGVJLUBBAQW-UHFFFAOYSA-N CSSSC;C=CC IMPPAT3_PHYID001933 CID_12760132 Cycloartanol cycloartanol|cycloartanol|Cycloartanol CID_12760132 CHEMBL225763 ZINC000028646753 52G6Q1IW86 SCHEMBL455049 MolPort-039-338-214 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 YABASAWVVRQMEU-YBXTVTTCSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO IMPPAT3_PHYID001934 CID_101690 Cycloeucalenol cycloeucalenol|cyclo-eucalenol|cyclo-eucalenol|cycloeucalenol|Cycloeucalenol CID_101690 CHEMBL225634 CHEBI:16653 ZINC000004095803 7OF1Q9UE9R SCHEMBL569261 MolPort-028-599-902 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 HUNLTIZKNQDZEI-PGFZVWMDSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID001935 CID_12232 Dimethyl disulfide dimethyl disulphide|dimethyldisulfide|dimethyl disulfide|dimethyl-disulfide|dimethyl disulde|dimethyl disulfide|dimethyl disulfidea|dimethyl disulfidea|methyl disulfide CID_12232 CHEMBL1347061 CHEBI:4608 ZINC000008221057 3P8D642K5E SCHEMBL99 MolPort-003-929-787 CSSC CSSC InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 WQOXQRCZOLPYPM-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001936 CID_81772 Dimethyl pentasulphide dimethyl-pentasulfide|dimethyl pentasulphide|dimethyl pentasulfide CID_81772 SCHEMBL2593497 CSSSSSC CSSSSSC InChI=1S/C2H6S5/c1-3-5-7-6-4-2/h1-2H3 HFHOSCCMQJJVKR-UHFFFAOYSA-N CSSSSSC IMPPAT3_PHYID001937 CID_104285 Dipropyl tetrasulfide dipropyl-tetrasulfide|propyl tetrasulfide, di|dipropyl tetrasulfide CID_104285 CHEMBL2030130 SCHEMBL112636 CCCSSSSCCC CCCSSSSCCC InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3 GJKGKILUTIBVOI-UHFFFAOYSA-N CSSSSC IMPPAT3_PHYID001938 CID_22383 Dipropyl trisulfide dipropyl trisulfide|dipropyl-trisulfide|propyl trisulfide,di|dipropyl trisulfide CID_22383 CHEMBL3222023 CHEBI:173865 ZINC000002168409 U4529NM2C1 SCHEMBL564543 MolPort-006-117-437 CCCSSSCCC CCCSSSCCC InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3 GAZXPZNJTZIGBO-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID001939 CID_6365348 Eicosen-1-ol eicosen-1-ol CID_6365348 SCHEMBL229935 CCCCCCCCCCCCCCCCCC/C=C/O CCCCCCCCCCCCCCCCCC/C=C/O InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h19-21H,2-18H2,1H3/b20-19+ ACJQRYKUUGFHPV-FMQUCBEESA-N C/C=C/O IMPPAT3_PHYID001940 CID_124886 Glutathione glutathione CID_124886 CHEMBL1543 CHEBI:16856 ZINC000003830891 GAN16C9B8O SCHEMBL9167 MolPort-000-003-913 SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N SC[C@@H]C=O)NCC=O)O)))))NC=O)CC[C@@H]C=O)O))N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N CS;CNC(C)=O;CC(=O)O;CC(=O)NC;CN IMPPAT3_PHYID001941 CID_757 Glycolic acid glycolic acid|glycolic-acid|glycollic acid|hydroxyacetic acid CID_757 CHEMBL252557 CHEBI:17497 ZINC000004658557 0WT12SX38S SCHEMBL1222 MolPort-000-871-981 OCC(=O)O OCC=O)O InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) AEMRFAOFKBGASW-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID001942 CID_5283640 24-Methylenelophenol 24-methylenelophenol|24-methylene lophenol|gramisterol|lophenol, 24-methylene CID_5283640 CHEBI:29107 ZINC000033820604 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C C=CCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1 RSMKYRDCCSNYFM-AAGDOFLISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID001943 CID_6442614 Hexadecen-1-ol hexadecen-1-ol CID_6442614 SCHEMBL60198 CCCCCCCCCCCCCC/C=C/O CCCCCCCCCCCCCC/C=C/O InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h15-17H,2-14H2,1H3/b16-15+ GWSURTDMLUFMJH-FOCLMDBBSA-N C/C=C/O IMPPAT3_PHYID001944 CID_160482 Lophenol lophenol|Lophenol CID_160482 CHEBI:18378 ZINC000004654655 X4BL075LYS SCHEMBL5270065 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 LMYZQUNLYGJIHI-SPONXPENSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID001945 CID_5281243 Lutein 3-epilutein|lutein|luteine|Lutein|Luteine|xanthopyll|xanthophyll|xanthophylls CID_5281243 CHEMBL173929 CHEBI:28838 ZINC000008221225 X72A60C9MT SCHEMBL19342 MolPort-023-220-417 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))O)))C)))))\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 KBPHJBAIARWVSC-RGZFRNHPSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C)C;CO;CC(=CC)C IMPPAT3_PHYID001946 CID_896 Melatonin melatonin CID_896 CHEMBL45 CHEBI:16796 ZINC000000057060 JL5DK93RCL SCHEMBL19018 MolPort-000-737-883 COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2 COcccccc6)cCCNC=O)C)))))c[nH]5 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cOC;CNC(C)=O;c[nH]c IMPPAT3_PHYID001947 CID_69961 DL-Methionine sulfone methionine sulfone CID_69961 CHEBI:132188 5503K54L0R SCHEMBL204462 MolPort-001-792-295 OC(=O)C(CCS(=O)(=O)C)N OC=O)CCCS=O)=O)C))))N InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) UCUNFLYVYCGDHP-UHFFFAOYSA-N CC(=O)O;CS(C)(=O)=O;CN IMPPAT3_PHYID001948 CID_528709 Methyl propyl tetrasulphide methyl-propyl-tetrasulfide|propyl tetrasulfide, methyl CID_528709 CCCSSSSC CCCSSSSC InChI=1S/C4H10S4/c1-3-4-6-8-7-5-2/h3-4H2,1-2H3 QQHQQGRHGUQYLO-UHFFFAOYSA-N CSSSSC IMPPAT3_PHYID001949 CID_5319765 Methyl propyl trisulfide methyl-propyl-trisulfide|methyl propyl trisulfide CID_5319765 CHEBI:173654 ON3O10BZAN SCHEMBL3506438 CCCSSSC CCCSSSC InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 ZOYASYRPGHCQHW-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID001950 CID_439230 Mevalonic acid mevalonic acid CID_439230 CHEMBL1794734 CHEBI:17710 ZINC000000895221 SCHEMBL120275 OCC[C@](CC(=O)O)(O)C OCC[C@]CC=O)O)))O)C InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1 KJTLQQUUPVSXIM-ZCFIWIBFSA-N CO;CC(=O)O IMPPAT3_PHYID001951 CID_12591 Nonadecanoic acid nonadecanoic acid|Nonadecanoic acid|nona-decanoic CID_12591 CHEMBL1169674 CHEBI:39246 ZINC000030731058 H6M3VYC62P SCHEMBL107777 MolPort-001-780-112 CCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21) ISYWECDDZWTKFF-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001952 CID_66520 2,4,6-Trihydroxybenzoic acid phloroglucinic acid|phloroglucinol carboxylic acid CID_66520 CHEMBL3747578 CHEBI:165217 ZINC000000389778 3NC0UQ5EMR SCHEMBL180437 MolPort-003-939-709 Oc1cc(O)c(c(c1)O)C(=O)O OcccO)ccc6)O))C=O)O InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) IBHWREHFNDMRPR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID001953 CID_5366351 1-Propene-1-thiol prop-1-ene-1-thiol CID_5366351 SCHEMBL171072 C/C=C/S C/C=C/S InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3/b3-2+ RIZGKEIRSQLIBK-NSCUHMNNSA-N C/C=C/S IMPPAT3_PHYID001954 CID_1031 Propanol propanol|propyl alcohol|propanol|1-propanol|propan-1-ol|propyl alcohol CID_1031 CHEMBL14687 CHEBI:28831 ZINC000000895969 96F264O9SV SCHEMBL1478 MolPort-000-872-058 CCCO CCCO InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 BDERNNFJNOPAEC-UHFFFAOYSA-N CO IMPPAT3_PHYID001955 CID_527 Propionaldehyde propional|propanal|propionaldehyde CID_527 CHEMBL275626 CHEBI:17153 ZINC000000895256 AMJ2B4M67V SCHEMBL4992 MolPort-001-769-727 CCC=O CCC=O InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 NBBJYMSMWIIQGU-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001956 CID_1060 Pyruvic acid pyruvic acid CID_1060 CHEMBL1162144 CHEBI:32816 ZINC000001532517 8558G7RUTR SCHEMBL1750 MolPort-001-779-763 OC(=O)C(=O)C OC=O)C=O)C InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(=O)O IMPPAT3_PHYID001957 CID_99483 (2S)-2-amino-3-methylsulfinylpropanoic acid s-methyl-cysteine sulfoxide CID_99483 SCHEMBL11268932 CS(=O)C[C@H](C(=O)O)N CS=O)C[C@H]C=O)O))N InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m1/s1 ZZLHPCSGGOGHFW-ZMQIUWNVSA-N CS(C)=O;CC(=O)O;CN IMPPAT3_PHYID001958 CID_129704175 s-Propyl cysteine sulfoxide s-propyl-cysteine sulfoxide CID_129704175 CCCS(=O)OC(=O)C(CS)N CCCS=O)OC=O)CCS))N InChI=1S/C6H13NO3S2/c1-2-3-12(9)10-6(8)5(7)4-11/h5,11H,2-4,7H2,1H3 YDSATIYWJAEGQV-UHFFFAOYSA-N CC(=O)OS(C)=O;CS;CN IMPPAT3_PHYID001959 CID_24496 Selenohomocystine seleno homo-cystine CID_24496 CHEBI:27461 NC(C(=O)O)CC[Se][Se]CCC(C(=O)O)N NCC=O)O))CC[Se][Se]CCCC=O)O))N InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) NBQXBIDZPLKFHR-UHFFFAOYSA-N CN;CC(=O)O;C[Se][Se]C IMPPAT3_PHYID001960 CID_129712298 Seleno-methyl-seleno cysteine seleno-methyl-seleno cysteine CID_129712298 C[Se]([Se](=[Se])C)C(C(=O)O)(CS)N C[Se][Se]=[Se])C))CC=O)O))CS))N InChI=1S/C5H12NO2SSe3/c1-11(12(2)10)5(6,3-9)4(7)8/h9H,3,6H2,1-2H3,(H,7,8) AWBBKAHMFAFVMA-UHFFFAOYSA-N C[Se](C)[Se](C)=[Se];CC(=O)O;CS;CN IMPPAT3_PHYID001961 CID_129845685 Selenomethylselenomethionine seleno-methyl-seleno methionine CID_129845685 CSCCC(C(=O)O)([Se]CC=[Se])N CSCCCC=O)O))[Se]CC=[Se]))))N InChI=1S/C7H13NO2SSe2/c1-11-3-2-7(8,6(9)10)13-5-4-12/h4H,2-3,5,8H2,1H3,(H,9,10) PVJVBAMTBGATBU-UHFFFAOYSA-N CSC;CC(=O)O;C[Se]C;CC=[Se];CN IMPPAT3_PHYID001962 CID_108011 Tuliposide A tuliposide a CID_108011 CHEMBL1255769 CHEBI:9777 OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCCC=C)C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 SQRUWMQAWMLKPR-DZEUPHNYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C=C(C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID001963 CID_441643 Tuliposide B tuliposide b CID_441643 CHEBI:9778 OC[C@H]1O[C@@H](OC(=O)C(=C)C(CO)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)C=C)CCO))O)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 KVRQQFBSAHPTAB-FUYPYFFWSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C=C(C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID001964 CID_6912 Xylitol xylitol|ribitol(adonitol) CID_6912 CHEMBL1865120 ZINC000018068098 SCHEMBL1924966 MolPort-044-875-282 OC[C@H](C([C@H](CO)O)O)O OC[C@H]C[C@H]CO))O))O))O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N CO IMPPAT3_PHYID001965 CID_5280899 Zeaxanthin zeaxanthin|3,3'-dihydroxy-β-carotene (zeaxanthin)|3,3'-dihydroxy-β-carotene (zeaxanthin)|Zeaxanthin|zea-xanthin CID_5280899 CHEMBL2359248 CHEBI:27547 ZINC000008220175 CV0IB81ORO SCHEMBL19442 MolPort-003-850-876 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 JKQXZKUSFCKOGQ-QAYBQHTQSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CO;CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C)C)C IMPPAT3_PHYID001966 CID_5281112 Isoalliin isoalliin CID_5281112 CHEMBL464373 SCHEMBL1577045 C/C=C/S(=O)C[C@@H](C(=O)O)N C/C=C/S=O)C[C@@H]C=O)O))N InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 OKYHUOHBRKWCQJ-FTJYXMLISA-N C/C=C/S(C)=O;CC(=O)O;CN IMPPAT3_PHYID001967 CID_3080775 S-Methylthiocysteine s-methylthio-l-cysteine CID_3080775 SCHEMBL6575667 CSSC[C@@H](C(=O)O)N CSSC[C@@H]C=O)O))N InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 PYFNLWPQPNXHCS-VKHMYHEASA-N CSSC;CC(=O)O;CN IMPPAT3_PHYID001968 CID_560398 2-Amino-3-(propyldisulfanyl)propanoic acid s-propylthio-l-cysteine CID_560398 SCHEMBL5003612 CCCSSCC(C(=O)O)N CCCSSCCC=O)O))N InChI=1S/C6H13NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) JVVXIPKJTDVPQZ-UHFFFAOYSA-N CSSC;CC(=O)O;CN IMPPAT3_PHYID001969 CID_5321949 Tianshic acid tianshic acid CID_5321949 CHEMBL2271639 CHEBI:66230 CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O CCCCCCCC/C=C/CCCCCCCC=O)O))))))))O))))O))O InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ YFCZLXRIKFCQFU-BUHFOSPRSA-N C/C=C/C;CC(=O)O;CO IMPPAT3_PHYID001970 CID_637540 2-Hydroxycinnamic acid coumaric-acid|o-coumaric acid|o-coumaric-acid|(e)-2-hydroxycinnamic acid CID_637540 CHEMBL52564 CHEBI:18125 ZINC000000895911 23AU5FZB9C SCHEMBL64885 MolPort-001-641-053 OC(=O)/C=C/c1ccccc1O OC=O)/C=C/cccccc6O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ PMOWTIHVNWZYFI-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO IMPPAT3_PHYID001971 CID_45483610 (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid oleonolic acid|oleanoic acid CID_45483610 ZINC000017021279 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30+/m0/s1 MIJYXULNPSFWEK-ZZAAMMQTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID001972 CID_443654 Peonidin-3-glucoside peonidin-3-glucoside|3-glucoside peonidin|3-glucoside peonidin|Peonidin-3-glucoside CID_443654 CHEMBL1784263 CHEBI:74793 ZINC000004102357 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 ZZWPMFROUHHAKY-OUUKCGNVSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID001973 CID_14283960 Ceposide D ceposide d|ceposide D CID_14283960 OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(OCC(C2O)O)OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))))))))))CCC6O))OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3 ZMXQNYSKYBAHKJ-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCCCC4CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCCC3OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID001974 CID_529383 3(2H)-Furanone, 5-methyl-2-octyl- cepanone|cepanone|2,3-dihydro-2n-octyl-5-methylfuran-3-one|5-methyl-2-octyl-3(2h)-furanone CID_529383 CHEBI:174067 SCHEMBL18548753 CCCCCCCCC1OC(=CC1=O)C CCCCCCCCCOC=CC5=O)))C InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3 ZLLDSWALGJWTSW-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1C=COC1 CC1=CC(=O)CO1 IMPPAT3_PHYID001975 CID_62838 Neodecanoic acid neodecanoic acid CID_62838 ZINC000001849686 3HN3T2UTE6 SCHEMBL23925 MolPort-001-792-721 OC(=O)CCCCCC(C)(C)C OC=O)CCCCCCC)C)C InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12) YPIFGDQKSSMYHQ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID001976 CID_13367 Allyl mercaptan allyl-mercaptan|allylthiol CID_13367 CHEMBL3222024 CHEBI:89888 ZINC000060274334 1X587IBY09 SCHEMBL21461 SCC=C SCC=C InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 ULIKDJVNUXNQHS-UHFFFAOYSA-N CS;C=CC IMPPAT3_PHYID001977 CID_31245 2-Methylpentanal 2-methylpentanal CID_31245 CHEMBL2270061 CHEBI:89986 64L45T2504 SCHEMBL43746 MolPort-001-783-401 CC(C=O)CCC CCC=O))CCC InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 FTZILAQGHINQQR-UHFFFAOYSA-N CC=O IMPPAT3_PHYID001978 CID_440946 Levan n fructane|fructans|fructosan CID_440946 ZINC000008220383 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@][C@H][C@@H]5O))O))O)CO InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1 ZFTFOHBYVDOAMH-XNOIKFDKSA-N C1CCC(CCC2CCC(CCC3CCCC3)C2)C1 C1COC(COC2CCC(COC3CCCO3)O2)C1 C1COC(COC2CCC(COC3CCCO3)O2)C1 CO;CO[C@@](C)(C)OC;C[C@](O)(C)OC IMPPAT3_PHYID001979 CID_44258009 Isorhamnetin 3-glucoside isorhamnetin 3-glucoside|isorhamnetin-3-glucoside|isorhamnetin-3-glucoside|Isorhamnetin-3-glucoside CID_44258009 OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)C(C([C@@H]1O)O)O OC[C@H]O[C@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))CC[C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18?,19?,22-/m1/s1 CQLRUIIRRZYHHS-RQMGYXQJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID001980 CID_73817575 Chinenoside I chinenoside i CID_73817575 OCC1OC(OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CC(=O)C4C(C3CC2)(C)CCC(C4)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)OC2OCC(C(C2O)O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCO)OCCC5C))CCC5)CCC=O)CCC6CC%10)))C)CCCC6)OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C))))))))C))))CCC6O))O))O InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3 JLPOKVNPMNEDMF-UHFFFAOYSA-N CC1CC2C(CCC3C4CC(CCCCCC5CCCCC5)CC4CC32)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12 OC1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 O=C1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 CO;COC(OC)C;COC(C)(O)C;CC(=O)C;COC(C)OC IMPPAT3_PHYID001981 CID_5372945 p-Coumaroyltyramine n-(p-trans-coumaroyl)tyramine|n-p-coumaroyltyramine|n-p-hydroxy-beta-phenylethyl-p-hydroxy-trans-cinnamamide|n-trans-coumaroyltyramine|paprazine|n-trans-p-coumaroyltyramine|p-coumaroyltyramine CID_5372945 CHEMBL64286 CHEBI:65665 ZINC000001662779 SCHEMBL2512193 MolPort-001-741-837 O=C(/C=C/c1ccc(cc1)O)NCCc1ccc(cc1)O O=C/C=C/cccccc6))O)))))))NCCcccccc6))O InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ RXGUTQNKCXHALN-BJMVGYQFSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 c/C=C/C(=O)NC;cO IMPPAT3_PHYID001982 CID_9994897 n-Caffeoyltyramine n-trans-caffeoyltyramine CID_9994897 CHEMBL206646 ZINC000013515185 3LZ974DQ9J SCHEMBL1916311 MolPort-001-741-307 O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O O=C/C=C/cccccc6)O))O)))))))NCCcccccc6))O InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ VSHUQLRHTJOKTA-XBXARRHUSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 c/C=C/C(=O)NC;cO IMPPAT3_PHYID001983 CID_10950057 Laxogenin laxogenin|Laxogenin CID_10950057 ZINC000070691911 HT7W184YG4 SCHEMBL4027062 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 WOJKRRDDERNLBU-BOYSPROGSA-N CC1CC2C(CCC3C4CC5(CCCCC5)CC4CC32)C2CCCCC12 OC1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12 O=C1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID001984 CID_10451 1,3-Dithiane 1,3-dithiane|dithiane-1,3 CID_10451 CHEBI:47845 ZINC000003861206 63527N060G SCHEMBL27723 MolPort-003-926-898 C1CCSCS1 CCCSCS6 InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2 WQADWIOXOXRPLN-UHFFFAOYSA-N C1CCCCC1 C1CSCSC1 C1CSCSC1 CSCSC IMPPAT3_PHYID001985 CID_525329 Allyl methyl tetrasulfide allyl methyl tetrasulfide|allyl methyl tetrasulfide CID_525329 ZINC000014590143 SCHEMBL2931131 C=CCSSSSC C=CCSSSSC InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3 BHIKXWJMZCALEK-UHFFFAOYSA-N C=CC;CSSSSC IMPPAT3_PHYID001986 CID_8857 Ethyl acetate acetic-acid-ester|ethyl acetate|ethyl ester|ethyl acetate|ethyl acetateb|ethyl acetate|ethyl acetate* CID_8857 CHEMBL14152 CHEBI:27750 ZINC000000895412 76845O8NMZ SCHEMBL155 MolPort-000-871-940 CCOC(=O)C CCOC=O)C InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 XEKOWRVHYACXOJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001987 CID_7749 Ethyl propionate ethyl propanoate b|ethyl propanoate|ethyl propionate CID_7749 CHEMBL44115 CHEBI:41330 ZINC000000388078 AT9K8FY49U SCHEMBL16045 MolPort-001-769-743 CCOC(=O)CC CCOC=O)CC InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3 FKRCODPIKNYEAC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID001988 CID_5463194 Ethyl cis-1-propenyl sulfide ethyl cis-1-propenyl sulfide CID_5463194 SCHEMBL9885792 CCS/C=C\C CCS/C=C\C InChI=1S/C5H10S/c1-3-5-6-4-2/h3,5H,4H2,1-2H3/b5-3- GBUNXBFHVUCURS-HYXAFXHYSA-N C/C=C\SC IMPPAT3_PHYID001989 CID_123388 Ethyl methyl disulfide ethyl methyl disulfide CID_123388 ZINC000002581442 13370B0F26 SCHEMBL83094 CCSSC CCSSC InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3 XLTBPTGNNLIKRW-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001990 CID_62434 Allyl methyl disulfide allyl methyl disulfide|allyl methyl disulphide|methyl 2-propenyl disulphide|allyl methyl disulfidea|allyl methyl disulfidea|methyl allyl disulfide CID_62434 CHEBI:6854 ZINC000001531088 OXW45UTR7B SCHEMBL548935 MolPort-006-114-066 CSSCC=C CSSCC=C InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 XNZOTQPMYMCTBZ-UHFFFAOYSA-N CSSC;C=CC IMPPAT3_PHYID001991 CID_35349 Ethyl propyl disulfide ethyl propyl disulphide|ethyl propyl disulfide CID_35349 CHEBI:173572 ZINC000002034568 XEP9793KZB SCHEMBL131892 MolPort-006-390-392 CCCSSCC CCCSSCC InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3 SNGRPWPVGSSZGV-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001992 CID_521941 Methyl butyl disulfide methyl butyl disulfide|butyl methyl disulfide CID_521941 SCHEMBL575853 CCCCSSC CCCCSSC InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3 ABUPWXCYFWRZKL-UHFFFAOYSA-N CSSC IMPPAT3_PHYID001993 CID_525358 Methyl ethyl trisulfide ethyl methyl trisulfide CID_525358 CHEBI:173584 ZINC000015204791 OIG918M987 SCHEMBL3505510 CCSSSC CCSSSC InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3 XEKUTWIJPKGAQT-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID001994 CID_5352907 (E)-1-Propenyl 2-propenyl disulfide (e)-form-1-propenyl-2-propenyl disulfide,|(z)-2-propenyl-1-propenyl-disulfide|(z)-form-1-propenyl-2-propenyl disulfide,|allyl cis-1-propenyl disulfide CID_5352907 CHEBI:173609 ZINC000014679889 SCHEMBL6130004 C=CCSS/C=C\C C=CCSS/C=C\C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4- KBXOGESWPIVMNJ-XQRVVYSFSA-N C=CC;C/C=C\SSC IMPPAT3_PHYID001995 CID_5320722 trans-Propenyl propyl disulfide propyl trans-1-propenyl disulfide CID_5320722 ZINC000033833395 5O37LS610N SCHEMBL1395808 CCCSS/C=C/C CCCSS/C=C/C InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ AAPBYIVJOWCMGH-HWKANZROSA-N C/C=C/SSC IMPPAT3_PHYID001996 CID_5352691 Methyl cis-1-propenyl trisulfide methyl cis-1-propenyl trisulfide CID_5352691 ZINC000033838454 CSSS/C=C\C CSSS/C=C\C InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3- WPRUFZZPIFLBDG-ARJAWSKDSA-N C/C=C\SSSC IMPPAT3_PHYID001997 CID_189722 Butyl methyl trisulfide butyl methyl trisulfide CID_189722 CCCCSSSC CCCCSSSC InChI=1S/C5H12S3/c1-3-4-5-7-8-6-2/h3-5H2,1-2H3 UERQNAZBAUOZKO-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID001998 CID_6429315 1-[[(Z)-prop-1-enyl]tetrasulfanyl]propane propyl cis-l-propenyl tetrasulfide CID_6429315 ZINC000033951649 CCCSSSS/C=C\C CCCSSSS/C=C\C InChI=1S/C6H12S4/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- RKTJCWCBNXCDDQ-HYXAFXHYSA-N C/C=C\SSSSC IMPPAT3_PHYID001999 CID_6429313 Methyl pentyl tetrasulfide methyl pentyl tetrasulfide CID_6429313 CCCCCSSSSC CCCCCSSSSC InChI=1S/C6H14S4/c1-3-4-5-6-8-10-9-7-2/h3-6H2,1-2H3 VWDDVBVZQOYCHO-UHFFFAOYSA-N CSSSSC IMPPAT3_PHYID002000 CID_527477 Allyl propyl tetrasulfide allyl propyl tetrasulfide CID_527477 CCCSSSSCC=C CCCSSSSCC=C InChI=1S/C6H12S4/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-6H2,2H3 WMYACRLMJNCCQB-UHFFFAOYSA-N CSSSSC;C=CC IMPPAT3_PHYID002001 CID_528716 Methyl propyl pentasulfide propyl methyl pentasulfide CID_528716 CCCSSSSSC CCCSSSSSC InChI=1S/C4H10S5/c1-3-4-6-8-9-7-5-2/h3-4H2,1-2H3 RFDQTEOGCIIPEK-UHFFFAOYSA-N CSSSSSC IMPPAT3_PHYID002002 CID_6429314 Propyl cis-1-propenyl pentasulfide propyl cis-l-propenyl pentasulfide CID_6429314 CCCSSSSS/C=C\C CCCSSSSS/C=C\C InChI=1S/C6H12S5/c1-3-5-7-9-11-10-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- FIABOFOWKCHXJG-HYXAFXHYSA-N C/C=C\SSSSSC IMPPAT3_PHYID002003 CID_23304295 (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione chinenoside iis CID_23304295 OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)C3C(O2)CC2[C@]3(C)C(=O)CC3C2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CCC=CC)CCO5)CC[C@]5C)C=O)CCC6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO[C@H]OC[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O[C@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h18,20-24,26-27,29-31,33-47,50,52-53,55-63H,5-17H2,1-4H3/t18-,20+,21?,22?,23?,24-,26-,27+,29?,30-,31-,33?,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1 OUXMFGJJYLHMKI-SBPFCYASSA-N CC1CC2C(CC(C)C3C4CC(CCCCCC5CCCCC5)CC4CC23)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12 OC1CC2C(CC(O)C3C4CC(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 O=C1CC2C(CC(=O)C3C4C=C(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12 CO;CO[C@@H](C)OC;CC1=C(C)OCC1;CC(=O)C;CO[C@H](C)OC;CO[C@H](OC)C IMPPAT3_PHYID002004 CID_24893126 (18S)-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one chinenoside vis CID_24893126 OC[C@H]1O[C@@H](OC2CC3(OCC2C)OC2C(C3C)C3(C(C2)C2CC(=O)[C@@H]4C(C2CC3)(C)CCC(C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCOCC6C))))OCCC5C))CCC5)CCC=O)[C@@H]CC6CC%10)))C)CCCC6)O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-,25+,26?,27?,28-,29-,30?,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42?,43?,44?/m1/s1 IYLGRZBRMFMEOH-YZPQTCFZSA-N CC1CC2C(CCC3C4CC5(CCCC(CC6CCCCC6)C5)CC4CC32)C2CCC(CC3CCCC(CCC4CCCCC4)C3)CC12 OC1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12 O=C1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12 CO;CO[C@@H](C)OC;COC(C)(C)OC;CC(=O)C IMPPAT3_PHYID002005 CID_638278 Isoliquiritigenin 424-trihydroxychalcone|isoliquiritigenin|isoliquirtigenin|4,2',4'-trihydroxy-chalcone|Isoliquiritigenin|isoliquiritigenin (2-,4 ',4-trihydroxychalcone)|liquiritigenin iso CID_638278 CHEMBL129795 CHEBI:310312 ZINC000003869608 B9CTI9GB8F SCHEMBL161168 MolPort-001-741-660 Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O Occcccc6))/C=C/C=O)cccccc6O)))O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ DXDRHHKMWQZJHT-FPYGCLRLSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID002006 CID_5386591 Ajoene ajoene|ajoene (4,5,9-trithiadodeca-1,6,11-triene-9-oxide) CID_5386591 CHEMBL122890 CHEBI:80708 W36UK64JYA SCHEMBL465526 C=CCSS/C=C/CS(=O)CC=C C=CCSS/C=C/CS=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ IXELFRRANAOWSF-FNORWQNLSA-N C=CC;C/C=C/SSC;CS(C)=O IMPPAT3_PHYID002007 CID_92782 Gibberellin A7 gibberellin a7 CID_92782 CHEBI:32903 ZINC000004102250 SCHEMBL383019 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@@H]C5)CC7)))))))C=C[C@@H][C@@]6C)C=O)O7)))O InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 SEEGHKWOBVVBTQ-NFMPGMCNSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12C=CCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CC=CC;COC(=O)C;CO IMPPAT3_PHYID002008 CHEMSPIDER_10142636 Protoeruboside B protoeruboside b|Protoeruboside B OC[C@H]1O[C@@H](OC2CCCC3(C2(C)C(O)CC2C3CCC3C2CC2C3C(C(O2)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCCCCC6C)CO)CCC6CCCC6CCC5CCO5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))))))))))C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-61)81-54)85-52-44(73)40(69)36(65)28(15-59)79-52/h20-54,58-76H,5-19H2,1-4H3/t20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30-,31-,32?,33?,34?,35-,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55?,56?,57?/m1/s1 LJBJOWJLPUWOCJ-YRPCVOJFSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)C6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;COC(C)(O)C IMPPAT3_PHYID002009 CID_133337 2-Vinyl-4H-1,3-dithiine 2-vinyl-4h-13-dithiin|2-vinyl-4H-1, 3-dithiin|2-vinyl-4h-1, 3-dithiin|2-vinyl-4h-1,3-dithiin|2-vinyl-4h[1,3]-dithiin|2-vinyl-4h-1, 3-dithin CID_133337 SCHEMBL1300233 C=CC1SCC=CS1 C=CCSCC=CS6 InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2 XUKBDTUPIIADOP-UHFFFAOYSA-N C1CCCCC1 C1CSCSC1 C1=CSCSC1 C=CC1SC=CCS1 IMPPAT3_PHYID002010 CID_86374 Allixin allixin|allixin[3-hydroxy-5-methoxy-6-methyl-2-penthyl-4h-pyran-4-one] CID_86374 CHEBI:172466 851A356OPF SCHEMBL1229111 CCCCCc1oc(C)c(c(=O)c1O)OC CCCCCcocC)cc=O)c6O)))OC InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3 OHRPDNHRQKOLGN-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 c=O;cO;coc;cOC IMPPAT3_PHYID002011 CID_162401 Degalactotigonin degalactotigonin|desgalactotigonin|uttronin a|Degalactotigonin|Uttronin A CID_162401 CHEMBL454566 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 BJNQXJIQCPPOHN-NUKVSUKUSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID002012 CID_44559009 F-Gitonin 3beta-lycotetraoside-(2alpha,3beta,5alpha,25r)-spirostane-2,3-diol|f-gitonin|prosapogenin-ps-1(f-gitonin) CID_44559009 CHEMBL510031 97MUO7997G OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 AULWDENWMBJIIQ-KHXIKGBRSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID002013 CID_68960 Isobutyl isothiocyanate isobutylisothiocyanate|isobutyl isothiocyanate CID_68960 CHEMBL3593941 ZINC000001846032 A498ZC6Z4F SCHEMBL841951 MolPort-000-146-101 CC(CN=C=S)C CCCN=C=S))))C InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 NSDDRJXKROCWRZ-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID002014 CID_14464368 Sativoside B1 sativoside b1 CID_14464368 OCC1OC(OC2CCC3(C(C2)C(O)CC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CO)CCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))O))O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 QYITWZRZMMUYMO-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCC(CC9CCCCC9)C8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID002015 CID_131752731 Sativoside R1 sativoside r1 CID_131752731 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)O)O)OC1OCC(C(C1O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))O))O)))))))OCOCCCC6O))O))O)))))))O InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3 ALCDRHDQCMYPMK-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8CC8CCCC(CC9CCCCC9)C8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6OCCCC6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6OCCCC6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID002016 CID_3474285 Sativoside R2 sativioside c|sativoside r2 CID_3474285 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3 QERHBVOJJKVACB-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID002017 CID_7858 Allyl alcohol 2-propen-1-ol|allyl alcohol|allylalcohol CID_7858 CHEMBL234926 CHEBI:16605 ZINC000000901213 3W678R12M0 SCHEMBL3782 MolPort-001-779-684 OCC=C OCC=C InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 XXROGKLTLUQVRX-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID002018 CID_13787750 Eruboside B eruboside-b(ii)|eruboside b|eruboside B CID_13787750 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50+,51-/m1/s1 ZQEKBPUAGJKEQO-FMLONHBLSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID002019 CID_71448944 Protojujuboside B proto-isocruboside-b(i)|protojujuboside b CID_71448944 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(CO)CC(=O)[C@@H]3[C@](C[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6CO))CC=O)[C@@H]5[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)C))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/m0/s1 JWDBYPGADNNYPU-KRACRRDZSA-N CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CCCCC6CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)C1CCCCC1CCCCC1 OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 O=C1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)C;CC(C)=CC IMPPAT3_PHYID002020 CID_4970 Protopine corydinine|fumarine|protopine|Protopine|Fumarine|biflorine CID_4970 CHEMBL453019 CHEBI:16415 ZINC000020111233 UIW569HT35 SCHEMBL178013 MolPort-000-882-087 CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 CNCCcccOCOc5cc9C=O)CccC%17)cOCOc5cc9 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 GPTFURBXHJWNHR-UHFFFAOYSA-N CC1CC2CCC3CCCC3C2CCCCC2CC3CCCC3CC12 OC1CC2CCC3OCOC3C2CNCCC2CC3OCOC3CC12 O=C1Cc2ccc3c(c2CNCCc2cc4c(cc21)OCO4)OCO3 CN(C)C;c1cOCO1;cC(=O)C IMPPAT3_PHYID002021 CID_24832095 Hypromellosum sativin ii CID_24832095 COCC1OC(OC2C(COCC(O)C)OC(C(C2OCC(O)C)OCC(O)C)OC)C(C(C1OC1OC(CO)C(C(C1O)O)OC)OC)OC COCCOCOCCCOCCO)C)))))OCCC6OCCO)C)))))OCCO)C)))))OC)))))))CCC6OCOCCO))CCC6O))O))OC))))))))OC)))OC InChI=1S/C32H60O19/c1-15(34)10-44-14-20-25(27(45-11-16(2)35)29(31(43-8)48-20)46-12-17(3)36)51-32-28(42-7)26(41-6)24(19(49-32)13-39-4)50-30-22(38)21(37)23(40-5)18(9-33)47-30/h15-38H,9-14H2,1-8H3 VUKAUDKDFVSVFT-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 COC;COC(OC)C;CO;COC(C)OC IMPPAT3_PHYID002022 CID_12371414 1,2-Dimercaptocyclopentane 1,2-dimercaptocyclopentane CID_12371414 SCHEMBL62317 SC1CCCC1S SCCCCC5S InChI=1S/C5H10S2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2 YZVNURZNMBCWGG-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CS IMPPAT3_PHYID002023 CID_129704166 1-Propenyl allyl thiosulfinate 1-propenyl-allyl-thiosulfinate|1-propenyl allyl thiosulfinates CID_129704166 C=CCSS(=O)O/C=C/C C=CCSS=O)O/C=C/C InChI=1S/C6H10O2S2/c1-3-5-8-10(7)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+ WPDHUYWPDPXLNX-HWKANZROSA-N C=CC;C/C=C/OS(=O)SC IMPPAT3_PHYID002024 CID_14072 Propylene sulfide 1,2-epithiopropane CID_14072 SCHEMBL182351 MolPort-001-782-841 CC1CS1 CCCS3 InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 MBNVSWHUJDDZRH-UHFFFAOYSA-N C1CC1 C1CS1 C1CS1 CC1CS1 IMPPAT3_PHYID002025 CID_31252 2,5-Dimethylpyrazine 2,5-dimethyl-pyrazine|2,5-dimethylpyrazine|25-dimethylpyrazine|2,5-dimethylpyrazine CID_31252 CHEMBL94709 CHEBI:89762 ZINC000000003182 V99Y0MUY1Q SCHEMBL82304 MolPort-001-769-724 Cc1ncc(nc1)C Ccnccnc6))C InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 LCZUOKDVTBMCMX-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID002026 CID_5352855 Allyl prop-1-enyl disulfide (e)-2-propenyl-1-propenyl-disulfide CID_5352855 ZINC000033838538 D5HZ9XV5EI SCHEMBL6130005 C=CCSS/C=C/C C=CCSS/C=C/C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ KBXOGESWPIVMNJ-GQCTYLIASA-N C=CC;C/C=C/SSC IMPPAT3_PHYID002027 CID_70483 2,4-Dimethylsulfolane 2,5-dimethyl-tetrahydrothiophene CID_70483 730490CA09 SCHEMBL487047 MolPort-003-932-353 CC1CC(S(=O)(=O)C1)C CCCCS=O)=O)C5))C InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3 WKFQMDFSDQFAIC-UHFFFAOYSA-N CC1(C)CCCC1 OS1(O)CCCC1 O=S1(=O)CCCC1 CS(=O)(=O)C IMPPAT3_PHYID002028 CID_7938 2,6-Dimethylpyrazine 2,6-dimethyl-pyrazine|2,6-dimethylpyrazine|2,6-dimethylpyrazine|pyrazine,2,6-dimethyl CID_7938 CHEBI:89791 ZINC000000404377 N77Q72C9I3 SCHEMBL110425 MolPort-002-462-001 Cc1cncc(n1)C Cccnccn6)C InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3 HJFZAYHYIWGLNL-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID002029 CID_14252428 3-Methyl-2-cyclopentene-1-thione 3-methylcyclopent-2-ene-1-thione CID_14252428 CC1=CC(=S)CC1 CC=CC=S)CC5 InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 JBWUENDATZQNBX-UHFFFAOYSA-N CC1CCCC1 SC1CCCC1 S=C1C=CCC1 CC1=CC(=S)CC1 IMPPAT3_PHYID002030 CID_7752 Ethyl methylcarbamate ethyl n-methylcarbamate CID_7752 CHEMBL1232511 ZINC000001648261 1W34GCF5CS SCHEMBL42229 MolPort-001-780-046 CCOC(=O)NC CCOC=O)NC InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6) SURZCVYFPAXNGN-UHFFFAOYSA-N CNC(=O)OC IMPPAT3_PHYID002031 CID_999 Phenylacetic acid benzeneacetic acid|phenylacetic acid|phenylacetic acid|2-phenylacetic acid|benzene acetic acid CID_999 CHEMBL1044 CHEBI:30745 ZINC000000388462 ER5I1W795A SCHEMBL1459 OC(=O)Cc1ccccc1 OC=O)Ccccccc6 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O IMPPAT3_PHYID002032 CID_14844709 Cyercene 1 cyercene i CID_14844709 ZINC000034383165 C/C=C(/C=C/c1cc(OC)c(c(=O)o1)C)\C C/C=C/C=C/cccOC))cc=O)o6))C)))))))\C InChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(15-4)10(3)13(14)16-11/h5-8H,1-4H3/b7-6+,9-5+ LQSMAOQNHULBNK-CQCRHSALSA-N CC1CCCCC1 OC1CCCCO1 O=c1cccco1 c/C=C/C(C)=C/C;cOC;c=O;coc IMPPAT3_PHYID002033 CID_69446 1-Ethylquinolinium iodide quinoline ethiodide CID_69446 SCHEMBL186988 MolPort-001-783-122 CC[n+]1cccc2c1cccc2.[I-] CC[n+]ccccc6cccc6.[I-] InChI=1S/C11H12N.HI/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,2H2,1H3;1H/q+1;/p-1 PMYUGMDDIBOXQM-UHFFFAOYSA-M C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2[nH+]cccc2c1 c[n+](C)c;[I-] IMPPAT3_PHYID002034 CID_15133708 1-Methyl-1-(pent-4-enoyl)hydrazine 1-methyl-1-(pent-4-enoyl) hydrazine CID_15133708 CN(C(=O)CCC=C)N CNC=O)CCC=C)))))N InChI=1S/C6H12N2O/c1-3-4-5-6(9)8(2)7/h3H,1,4-5,7H2,2H3 PUZPWTIAQVGQNY-UHFFFAOYSA-N CC(=O)N(C)N;C=CC IMPPAT3_PHYID002035 CID_5315468 (E)-alpha-bisabolene trans-alpha-bisabolene|(e)-alpha-bisabolene|trans-α-bisabolene|α-bisabolene|α-bisabolen|α-bisabolene*|(E)-alpha-bisabolene CID_5315468 CHEBI:49242 SCHEMBL108707 CC(=CC/C=C(/C1CCC(=CC1)C)\C)C CC=CC/C=C/CCCC=CC6))C)))))\C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+ YHBUQBJHSRGZNF-VGOFMYFVSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID002036 CID_16741 Phenethyl isothiocyanate 1-phenylethylisothiocyanate|2-phenylethyl-isothiocyanate|2-phenylethylisothiocyanate|phenethyl isothiocyante|2-phenylethyl isothiocyanate|2-ph-et-isothiocyanate|phenylethyl isothiocyanate|phenylethyl isothiocyanate a CID_16741 CHEMBL151649 CHEBI:351346 ZINC000002022074 6U7TFK75KV SCHEMBL156960 MolPort-000-146-876 S=C=NCCc1ccccc1 S=C=NCCcccccc6 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 IZJDOKYDEWTZSO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN=C=S IMPPAT3_PHYID002037 CID_521985 2-Vinyl-1,3-dithiane 2-vinyl-1,3-dithiane CID_521985 C=CC1SCCCS1 C=CCSCCCS6 InChI=1S/C6H10S2/c1-2-6-7-4-3-5-8-6/h2,6H,1,3-5H2 SIZZLUKBSIWVMD-UHFFFAOYSA-N C1CCCCC1 C1CSCSC1 C1CSCSC1 C=CC(SC)SC IMPPAT3_PHYID002038 CID_535250 Hexamethylene sulfoxide hexamethylene sulfoxide CID_535250 ZINC000032184481 SCHEMBL256066 O=S1CCCCCC1 O=SCCCCCC7 InChI=1S/C6H12OS/c7-8-5-3-1-2-4-6-8/h1-6H2 LBMZLLXZMSMJPJ-UHFFFAOYSA-N CC1CCCCCC1 O[SH]1CCCCCC1 O=S1CCCCCC1 CS(=O)C IMPPAT3_PHYID002039 CID_9881148 (Z)-Ajoene (z)-ajoene CID_9881148 CHEMBL122289 CHEBI:80707 J9XLK7547H SCHEMBL3305767 C=CCSS/C=C\CS(=O)CC=C C=CCSS/C=C\CS=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- IXELFRRANAOWSF-ALCCZGGFSA-N C=CC;C/C=C\SSC;CS(C)=O IMPPAT3_PHYID002040 CID_150636 3-Vinyl-4H-1,2-dithiin 34-dihydro-3-vinyl-12-dithiin|3-vinyl-4H-1, 2-dithiin|3-vinyl-4h-1, 2-dithiin|3-vinyl-3, 4-dihydro-1, 2-dithin|3-vinyl-3,4-dihydro-1,2-dithiin CID_150636 SCHEMBL1301059 C=CC1CC=CSS1 C=CCCC=CSS6 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 NLHCAGKOLUBCBZ-UHFFFAOYSA-N C1CCCCC1 C1CCSSC1 C1=CSSCC1 C=CC;C1=CSSCC1 IMPPAT3_PHYID002041 CID_3037212 N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide allithiamine CID_3037212 CHEBI:169524 ZINC000033753930 83SWN21920 SCHEMBL163426 OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCC=C OCC/C=C/NCccncnc6N)))C))))))C=O)))\C))/SSCC=C InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11- WNCAVNGLACHSRZ-KAMYIIQDSA-N C1CCCCC1 C1CNCNC1 c1cncnc1 CO;CSS/C(C)=C(/C)N(C)C=O;cnc;cN;C=CC IMPPAT3_PHYID002042 CID_66282 Allyl methyl sulfide allyl methyl sulphide|allyl methyl sulfide|allyl methyl sulfide CID_66282 CHEBI:89856 ZINC000002015871 V7QI1R316C SCHEMBL9042 MolPort-001-792-149 CSCC=C CSCC=C InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 NVLPQIPTCCLBEU-UHFFFAOYSA-N CSC;C=CC IMPPAT3_PHYID002043 CID_21201348 N-gamma-Glutamyl-S-propylcysteine n-gamma-glutamyl-s-propylcysteine CID_21201348 CHEBI:169188 SCHEMBL1157964 CCCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N CCCSCCC=O)O))NC=O)CCCC=O)O))N InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18) MTFUIXBAXHURMH-UHFFFAOYSA-N CSC;CC(=O)O;CNC(C)=O;CN IMPPAT3_PHYID002044 CID_5280784 Phytoene phytoene|Phytoene CID_5280784 CHEMBL1988265 CHEBI:8191 ZINC000008219868 87E4NJ6N51 SCHEMBL109310 C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ YVLPJIGOMTXXLP-KEKOKYSKSA-N C/C(C)=C/C=C/C=C(\C)C;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID002045 CID_101975 L-Cysteine, S-propyl- s-propyl-l-cysteine CID_101975 ZINC000005836947 SCHEMBL1157633 CCCSC[C@@H](C(=O)O)N CCCSC[C@@H]C=O)O))N InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 WAAGBMYUYFBZIW-YFKPBYRVSA-N CSC;CC(=O)O;CN IMPPAT3_PHYID002046 CID_444899 Arachidonic acid arachidonates|arachidonic acid|arachidonic-acid|arachidonic acid CID_444899 CHEMBL15594 CHEBI:15843 ZINC000004474696 27YG812J1I SCHEMBL16162 MolPort-003-666-529 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- YZXBAPSDXZZRGB-DOFZRALJSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID002047 CID_129711950 (Allylthio)(methylthio)selenide allythio-methylthioselenide|allythio-methylthioselenide CID_129711950 C=CCSCS[Se]SCSCC=C C=CCSCS[Se]SCSCC=C InChI=1S/C8H14S4Se/c1-3-5-9-7-11-13-12-8-10-6-4-2/h3-4H,1-2,5-8H2 UARQUBXDSSQGRB-UHFFFAOYSA-N C=CC;CSCS[Se]SCSC IMPPAT3_PHYID002048 CID_14933478 Bis(methylthio) selenide bis(methylthio) selenide CID_14933478 CS[Se]SC CS[Se]SC InChI=1S/C2H6S2Se/c1-3-5-4-2/h1-2H3 SMYUGMJGEHVHJO-UHFFFAOYSA-N CS[Se]SC IMPPAT3_PHYID002049 CID_10219489 3-Vinyl-1,2-dithiin vinyldithiins CID_10219489 SCHEMBL1300806 C=CC1=CC=CSS1 C=CC=CC=CSS6 InChI=1S/C6H6S2/c1-2-6-4-3-5-7-8-6/h2-5H,1H2 LMWHRTZSJLYLAJ-UHFFFAOYSA-N C1CCCCC1 C1CCSSC1 C1=CSSC=C1 C=CC1=CC=CSS1 IMPPAT3_PHYID002050 CID_5321950 Tiglic aldehyde (e)-2-methyl-2-butenal|2-methyl-2-butenal|(e)-2-methylbut-2-enal CID_5321950 CHEMBL53493 ZINC000001577193 27ZVE2K81C SCHEMBL282722 MolPort-001-792-101 C/C=C(/C=O)\C C/C=C/C=O))\C InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ ACWQBUSCFPJUPN-HWKANZROSA-N C/C=C(\C)C=O IMPPAT3_PHYID002051 CID_21251947 1-Pentanesulfenothioic acid 1-pentanesulfenothioic acid CID_21251947 CHEBI:173570 SCHEMBL87767 CCCCCSS CCCCCSS InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3 DPLYGYOSWLFGGY-UHFFFAOYSA-N CSS IMPPAT3_PHYID002052 CID_12044565 1,2-Dithiin dithiin CID_12044565 SCHEMBL1042486 S1SC=CC=C1 SSC=CC=C6 InChI=1S/C4H4S2/c1-2-4-6-5-3-1/h1-4H RIYVKHUVXPAOPS-UHFFFAOYSA-N C1CCCCC1 C1CCSSC1 C1=CSSC=C1 C1=CSSC=C1 IMPPAT3_PHYID002053 CID_522459 Amyl methyl disulfide me thioether-1-pentanesulfenothioic acid CID_522459 CHEBI:167086 ZINC000014649287 ES6A12WT0E SCHEMBL3379235 CCCCCSSC CCCCCSSC InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3 VDJXDNLYBDHPHP-UHFFFAOYSA-N CSSC IMPPAT3_PHYID002054 CID_440072 Bis-gamma-glutamylcystine n,n-bis(gamma-glutamyl)cystine CID_440072 CHEBI:17257 SCHEMBL4417044 NC(C(=O)O)CCC(=O)NC(C(=O)O)CSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N NCC=O)O))CCC=O)NCC=O)O))CSSCCC=O)O))NC=O)CCCC=O)O))N InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30) GOZJYXJJQVGDOJ-UHFFFAOYSA-N CN;CC(=O)O;CNC(C)=O;CSSC IMPPAT3_PHYID002055 CID_95200 S-Methyl methanesulfinothioate s-methyl methanethiosulfinate CID_95200 CHEMBL403038 SCHEMBL862565 CSS(=O)C CSS=O)C InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 RRGUMJYEQDVBFP-UHFFFAOYSA-N CSS(C)=O IMPPAT3_PHYID002056 CID_542685 2-Methyl-1,3-oxathiane 2-methyl-1,3-oxathiane CID_542685 CHEBI:173457 SCHEMBL762705 CC1OCCCS1 CCOCCCS6 InChI=1S/C5H10OS/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 VKZBKCJAWXBYBF-UHFFFAOYSA-N C1CCCCC1 C1COCSC1 C1COCSC1 COC(C)SC IMPPAT3_PHYID002057 CID_7850 Allyl chloride allyl chloride CID_7850 CHEMBL451126 CHEBI:82379 ZINC000001577258 V2RFT0R50S SCHEMBL10938 MolPort-001-767-892 ClCC=C ClCC=C InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 OSDWBNJEKMUWAV-UHFFFAOYSA-N CCl;C=CC IMPPAT3_PHYID002058 CID_519456 5-Ethylthiazole 5-ethylthiazole CID_519456 SCHEMBL469221 CCc1cncs1 CCccncs5 InChI=1S/C5H7NS/c1-2-5-3-6-4-7-5/h3-4H,2H2,1H3 ASAMCDOTLOUAAR-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cnc;csc IMPPAT3_PHYID002059 CID_18064 S-Methyl methanethiosulfonate me ester-methanesulfonothioic acid,9cis CID_18064 CHEMBL1236925 CHEBI:74357 ZINC000004268917 0906Z2356U SCHEMBL136797 MolPort-000-157-294 CSS(=O)(=O)C CSS=O)=O)C InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 XYONNSVDNIRXKZ-UHFFFAOYSA-N CSS(C)(=O)=O IMPPAT3_PHYID002060 CHEMSPIDER_8373136 2-Oxetanone,4,4-dimethyl 2-oxetanone,4,4-dimethyl O=C1CC(O1)(C)C O=CCCO4)C)C InChI=1S/C5H8O2/c1-5(2)3-4(6)7-5/h3H2,1-2H3 WHBGXDGQNOAWLX-UHFFFAOYSA-N CC1CCC1 OC1CCO1 O=C1CCO1 O=C1CCO1 IMPPAT3_PHYID002061 CID_6554 2-Bromobutane butane,2-bromo CID_6554 CHEMBL156276 SSI829JO4W SCHEMBL27724 MolPort-001-768-736 CCC(Br)C CCCBr)C InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3 UPSXAPQYNGXVBF-UHFFFAOYSA-N CBr IMPPAT3_PHYID002062 CID_16418 4-Pentenal 4-pentenal CID_16418 CHEBI:173318 ZINC000002038899 71K1W8950B SCHEMBL26598 MolPort-006-113-891 C=CCCC=O C=CCCC=O InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 QUMSUJWRUHPEEJ-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID002063 CID_533662 3-Methyl-2,5-dihydrofuran furane,2,5-dihydro-3-methyl CID_533662 SCHEMBL257417 CC1=CCOC1 CC=CCOC5 InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2H,3-4H2,1H3 GSDYNJRRFBBEJS-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1=CCOC1 CC=C(C)C;COC IMPPAT3_PHYID002064 CID_136214 1-Propene, 3,3,3-trifluoro-2-methyl- 1-propene,3,3,3-trifluoro-2-methyl CID_136214 ZINC000002584258 SCHEMBL347823 CC(=C)C(F)(F)F CC=C)CF)F)F InChI=1S/C4H5F3/c1-3(2)4(5,6)7/h1H2,2H3 VJOAJCOCCYFXPR-UHFFFAOYSA-N C=C(C)C;CF IMPPAT3_PHYID002065 CID_572122 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl- 2,5-cyclohexadien-1-one,4-ethyl-3,4-dimethyl CID_572122 CCC1(C)C=CC(=O)C=C1C CCCC)C=CC=O)C=C6C InChI=1S/C10H14O/c1-4-10(3)6-5-9(11)7-8(10)2/h5-7H,4H2,1-3H3 CQBBARRJOASBCR-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC1=CC(=O)C=CC1 IMPPAT3_PHYID002066 CID_73737 Pyrrolidine-1-carbonitrile 1-pyrrolidine carbonitrile CID_73737 CHEMBL262697 ZINC000001676633 SCHEMBL297005 MolPort-000-145-877 N#CN1CCCC1 N#CNCCCC5 InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2 QJRYYOWARFCJQZ-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CN(C#N)C IMPPAT3_PHYID002067 CID_77678 2,2-Dimethyl-3,4-pentadienal 3,4-pentadienal,2,2-dimethyl CID_77678 SCHEMBL9180209 O=CC(C=C=C)(C)C O=CCC=C=C)))C)C InChI=1S/C7H10O/c1-4-5-7(2,3)6-8/h5-6H,1H2,2-3H3 QAMJLJHOJKMLEU-UHFFFAOYSA-N CC=O;C=C=CC IMPPAT3_PHYID002068 CID_5370886 (E)-Ethylene, 1,2-bis(methylthio)- ethene,1,2-bis(methylthio) CID_5370886 SCHEMBL9518230 CS/C=C/SC CS/C=C/SC InChI=1S/C4H8S2/c1-5-3-4-6-2/h3-4H,1-2H3/b4-3+ MRWRXEYAMMSGNE-ONEGZZNKSA-N CS/C=C/SC IMPPAT3_PHYID002069 CID_4685 1,4-Dichlorobenzene dichlorobenzene|benzene,1,4-dichloro|benzene,1,4-dichloro-|dichloro benzene CID_4685 CHEMBL190982 CHEBI:28618 ZINC000000388507 D149TYB5MK SCHEMBL5191 MolPort-001-770-272 Clc1ccc(cc1)Cl Clcccccc6))Cl InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H OCJBOOLMMGQPQU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cCl IMPPAT3_PHYID002070 CID_14070 2,7-Dimethyloctane octane,2,7-dimethyl CID_14070 ZINC000001693348 SCHEMBL108076 CC(CCCCC(C)C)C CCCCCCCC)C))))))C InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3 KEVMYFLMMDUPJE-UHFFFAOYSA-N IMPPAT3_PHYID002071 CID_542162 Phenyl 5-methoxypentanoate pentanoic acid 5-methoxy,phenyl ester CID_542162 COCCCCC(=O)Oc1ccccc1 COCCCCC=O)Occcccc6 InChI=1S/C12H16O3/c1-14-10-6-5-9-12(13)15-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3 WOQCDQYSIFZYHL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;COC IMPPAT3_PHYID002072 CID_548928 2-Methyl-4-octyne 4-0ctyne,2-methyl CID_548928 SCHEMBL2568081 CCCC#CCC(C)C CCCC#CCCC)C InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4-5,8H2,1-3H3 MBLOALSHICMMKJ-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID002073 CID_142629 1-Propene, 1-(methylthio)- 1-propene,1-(methyl thio)|1-propene,1-(methylthio)|1-propene,1-methylthio|1-propene,1-(methylthio)- CID_142629 CSC=CC CSC=CC InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3 YJOGCMRDEUBRJD-UHFFFAOYSA-N CC=CSC IMPPAT3_PHYID002074 CID_62510 4,5-Dimethylthiazole thiazole,4,5,-dimethyl CID_62510 ZINC000000407027 U3RP5I088G SCHEMBL104484 MolPort-000-154-947 Cc1scnc1C Ccscnc5C InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3 UWSONZCNXUSTKW-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 csc;cnc IMPPAT3_PHYID002075 CID_15906 2-Hydroxyethyl disulfide ethanol,2,2' dithiobis|ethanol,2,2'-dithiobis CID_15906 CHEMBL1233278 CHEBI:43136 ZINC000001665970 45543L74BS SCHEMBL94190 MolPort-003-931-428 OCCSSCCO OCCSSCCO InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 KYNFOMQIXZUKRK-UHFFFAOYSA-N CO;CSSC IMPPAT3_PHYID002076 CID_567880 3,6-Dihydro-2H-thiopyran 2h-thiopyran,5,6-dihydro CID_567880 ZINC000078067302 SCHEMBL1012959 MolPort-044-724-535 S1CCC=CC1 SCCC=CC6 InChI=1S/C5H8S/c1-2-4-6-5-3-1/h1-2H,3-5H2 UNVYSECOIMWWKM-UHFFFAOYSA-N C1CCCCC1 C1CCSCC1 C1=CCSCC1 CSC;CC=CC IMPPAT3_PHYID002077 CID_575308 5-Methoxythiazole thiazole,5-methoxy|thiazole,5-methoxy- CID_575308 SCHEMBL449393 COc1cncs1 COccncs5 InChI=1S/C4H5NOS/c1-6-4-2-5-3-7-4/h2-3H,1H3 ASOREQWGEDVBSR-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cOC;cnc;csc IMPPAT3_PHYID002078 CID_520305 4,5-Dimethylisothiazole isothiazole,4,5-dimethyl CID_520305 SCHEMBL765688 Cc1sncc1C Ccsncc5C InChI=1S/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H3 SPRVGONRQZESPA-UHFFFAOYSA-N C1CCCC1 C1CNSC1 c1cnsc1 cnsc IMPPAT3_PHYID002079 CID_534113 2H-Thiopyran-3(6H)-one 2h-thiopyran-3(6h)-one CID_534113 O=C1CSCC=C1 O=CCSCC=C6 InChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1-2H,3-4H2 LFRAZHPZBTYCQY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCSC1 O=C1C=CCSC1 CC=CC(=O)C;CSC IMPPAT3_PHYID002080 CID_6568 2-Butanol butan-2-ol|2-butanol|2-butanol* CID_6568 CHEMBL45462 CHEBI:35687 0TUL3ENK62 SCHEMBL1418 MolPort-001-783-136 CCC(O)C CCCO)C InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 BTANRVKWQNVYAZ-UHFFFAOYSA-N CO IMPPAT3_PHYID002081 CID_8013 1,3-Propanedithiol 1,3-propanedithiol CID_8013 CHEBI:44864 ZINC000003860693 R4LUJ82U52 SCHEMBL25497 MolPort-003-939-167 SCCCS SCCCS InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 ZJLMKPKYJBQJNH-UHFFFAOYSA-N CS IMPPAT3_PHYID002082 CHEMSPIDER_67186 2-Nonynoicacid 2-nonynoicacid CCCCCCC#CC(=O)O CCCCCCC#CC=O)O InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11) ZAWLBSATNLQTON-UHFFFAOYSA-N CC#CC(=O)O IMPPAT3_PHYID002083 CID_92785 Taraxerone taraxerone|Taraxerone CID_92785 CHEMBL519077 CHEBI:67826 ZINC000004104836 VC7U2M012Z SCHEMBL3155249 MolPort-039-052-487 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1 DBCAVZSSFGIHQZ-YLAYQGCQSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4=CCC5CCCCC5C4CCC32)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID002084 CID_21152828 Arjunetin arjunetin|arjunetin CID_21152828 CHEMBL3987111 ZINC000077269370 SCHEMBL21571939 MolPort-046-790-521 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1 CUOZRGBQTOSWAY-PWEPJYDOSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID002085 CID_14658050 arjunglucoside I arjunglucoside i CID_14658050 CHEMBL446040 ZINC000049823254 SCHEMBL21571937 MolPort-006-130-610 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1 CMZFNIMQBCBHEX-APNSOIJXSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID002086 CID_5487343 Camellianin A camellianin a CID_5487343 ZINC000085489396 MolPort-046-156-407 CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O CC=O)OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1 RHJULGLSOARXMO-YXRGHUGASA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12 CO[C@@H](C)OC;COC(C)=O;cO[C@@H](C)OC;CO;cO;c=O;coc IMPPAT3_PHYID002087 CID_5487342 Camellianin B camellianin b CID_5487342 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1 LRFDUPNLCDXZOE-ZLDQKHMLSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc;CO[C@@H](C)OC IMPPAT3_PHYID002088 CID_101608066 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Quercilicoside A|quercilicoside a|nigaichigoside f1 CID_101608066 ZINC000255276550 OC[C@H]1O[C@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,31+,32+,33-,34-,35-,36+/m1/s1 WKKBYJLXSKPKSC-DOHZVZOHSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID002089 CID_76972524 beta-D-Glucopyranosyl (2alpha,3beta,4beta,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oate sericoside CID_76972524 ZINC000077268868 S4A9325KV4 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@]6C)CO)))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33-,34-,35-,36+/m1/s1 CMZFNIMQBCBHEX-JRIAKSEUSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID002090 CID_6919 2-Furoic acid 2-furancarboxylic acid|2-furoic acid|furan-2-carboxylic acid|pyromucic acid|2-furoic acid|Pyromucic acid|Furoic acid, 2- CID_6919 CHEMBL1232797 CHEBI:30845 ZINC000000158555 P577F6494A SCHEMBL24446 MolPort-000-871-569 OC(=O)c1ccco1 OC=O)cccco5 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) SMNDYUVBFMFKNZ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)O;coc IMPPAT3_PHYID002091 CAS_56816-21-8 Isotriglochinin isotriglochinin OCC1OC(O/C(=C(/CC(=O)O)\C=C\C(=O)O)/C#N)C(C(C1O)O)O OCCOCO/C=C/CC=O)O)))\C=C\C=O)O)))))/C#N))))CCC6O))O))O InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6+ LABCALMTQNDOAI-NRLOHAHISA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O/C(C#N)=C(C)\C=C\C(=O)O)C;CC(=O)O IMPPAT3_PHYID002092 CID_5281124 Triglochinin triglochinin|Triglochinin|triglochinin (cyanogenetic glucoside)|triglochinin (o-[β-d-glucopyranosyl]-1-cyano-1-hydroxy-2-methylcarboxy-4-carboxy-δ-1,2(e)-δ-3, (z)-butadiene) CID_5281124 CHEBI:9717 ZINC000004097538 OC[C@H]1O[C@@H](O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O/C=C\CC=O)O)))/C=C\C=O)O)))))/C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1 LABCALMTQNDOAI-PKNBYVPASA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC(/C=C\C(=O)O)=C(/C#N)O[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID002093 CID_313324 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one aloinoside b CID_313324 OCC1OC(C(C(C1O)O)O)C1c2cc(COC3OC(C)C(C(C3O)O)O)cc(c2C(=O)c2c1cccc2O)O OCCOCCCC6O))O))O))CcccCOCOCC)CCC6O))O))O)))))))ccc6C=O)cc%10cccc6O)))))))))O InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3 BUPDVJFRVYWYEV-UHFFFAOYSA-N CC1C2CCCCC2C(C2CCCCC2)C2CC(CCC3CCCCC3)CCC12 OC1C2CCCCC2C(C2CCCCO2)C2CC(COC3CCCCO3)CCC12 O=C1c2ccccc2C(C2CCCCO2)c2cc(COC3CCCCO3)ccc21 CO;COC;cO;COC(C)OC;cC(=O)c IMPPAT3_PHYID002094 CID_160190 Aloesin aloesin CID_160190 CHEBI:2608 ZINC000004097839 Y27M69Y8ES SCHEMBL6936841 MolPort-044-183-260 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6ocCC=O)C)))cc6=O)))))))C InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 HKIKAXXIWJHWLY-ZIIYPAMZSA-N CC1CCCC2C1CCCC2C1CCCCC1 OC1CCOC2C1CCCC2C1CCCCO1 O=c1ccoc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;CC(C)=O;c=O IMPPAT3_PHYID002095 CID_5317700 Aloesone aloesone CID_5317700 CHEBI:59878 ZINC000013311807 5O7KO4M2YY CC(=O)Cc1cc(=O)c2c(o1)cc(cc2C)O CC=O)Cccc=O)cco6)cccc6C)))O InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3 JHELBXAAAYUKCT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CC(C)=O;c=O;coc;cO IMPPAT3_PHYID002096 CID_12305761 Barbaloin barbaloin|aloin CID_12305761 CHEMBL2103763 CHEBI:2991 ZINC000100018557 648RW354S9 SCHEMBL14837254 MolPort-019-991-813 OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 OCcccO)ccc6)[C@@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-OSYMLPPYSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 CO;cO;COC;cC(=O)c IMPPAT3_PHYID002097 CID_6780 Anthraquinone anthraquinone|anthraquinone|anthraquinones|anthraquinones CID_6780 CHEMBL55659 CHEBI:40448 ZINC000003847491 030MS0JBDO SCHEMBL14943 MolPort-001-783-170 O=C1c2ccccc2C(=O)c2c1cccc2 O=Ccccccc6C=O)cc%10cccc6 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H RZVHIXYEVGDQDX-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c IMPPAT3_PHYID002098 CID_72041 Acemannan acemannan CID_72041 SCHEMBL15532050 OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)OC)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)OC)O)NC(=O)C OC[C@H]O[C@H]O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))OC)))))))))))))))))[C@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]C=O)[O-]))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))OC)))))))))))))))))))))))O))NC=O)C InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1 XOYXESIZZFUVRD-UVSAJTFZSA-M C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1 CO;CO[C@H](C)OC;CC(=O)OC;CC(=O)[O-];COC;CC(=O)NC IMPPAT3_PHYID002099 CID_439336 Galactomannan alpha-d-galactopyranosyl-(1¡ú6)-[beta-d-mannopyranosyl-(1¡ú4)]-d-mannose|galactomannan|Galactomannan CID_439336 ZINC000008216558 SCHEMBL19799345 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@@H]O)[C@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1 OMDQUFIYNPYJFM-XKDAHURESA-N C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 C1CCC(OCC2OCCCC2OC2CCCCO2)OC1 C1CCC(OCC2OCCCC2OC2CCCCO2)OC1 CO;CO[C@H](C)OC;CO[C@@H](O)C;CO[C@@H](C)OC IMPPAT3_PHYID002100 CHEMSPIDER_10145750 Isoaloesin Isoaloesin OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2C)c(=O)cc(o3)CC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cccc6C))c=O)cco6)CC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H22O10/c1-7(21)3-9-4-10(22)14-8(2)18(11(23)5-12(14)27-9)29-19-17(26)16(25)15(24)13(6-20)28-19/h4-5,13,15-17,19-20,23-26H,3,6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1 JQJWMEOMYOPXGM-YRHQEJDOSA-N CC1CCCC2CCC(CC3CCCCC3)CC12 OC1CCOC2CCC(OC3CCCCO3)CC12 O=c1ccoc2ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;c=O;coc;CC(C)=O IMPPAT3_PHYID002101 CID_10207 Aloe emodin 1,8-dihydroxy-3-hydroxymethylantrhaquinone|aloe emodin|aloe-emodin|aloe-emodin dianthrone diglucoside i|aloeemodin|aloe-emodin|Aloe-emodin|aloeemodin CID_10207 CHEMBL40275 CHEBI:2607 ZINC000004098644 C8IYT9CR7C SCHEMBL309756 MolPort-003-931-716 OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 OCcccO)ccc6)C=O)ccC6=O))cO)ccc6 InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 YDQWDHRMZQUTBA-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID002102 CID_10208 Chrysophanol 1,8-dihydroxy-3 methylanthraquinone|1,8-dihydroxy-3-methylanthraquinone|chrysophanic acid|chrysophanic-acid|chrysophanol|chrysophanic acid|chrysophanol|archinin(chrysophanic acid) CID_10208 CHEMBL41092 CHEBI:3687 ZINC000003861630 N1ST8V8RR2 SCHEMBL308131 MolPort-000-165-353 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 CcccO)ccc6)C=O)ccC6=O))cO)ccc6 InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 LQGUBLBATBMXHT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID002103 CID_10648253 10-Hydroxyaloin B 6'-catate 10-hydroxyaloin-b CID_10648253 ZINC000039145976 OCc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 OCcccO)ccc6)[C@]O)[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1 NMZNYMHJMSGXQQ-GXAGFCNZSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 CO;cO;COC;COC(C)=O;cC(=O)c IMPPAT3_PHYID002104 CID_13625 2(3H)-Benzothiazolone 2(3h)-benzothiazolone CID_13625 CHEMBL276936 CHEBI:115196 ZINC000000395576 7T26K7NG46 SCHEMBL54329 MolPort-000-141-501 O=c1sc2c([nH]1)cccc2 O=cscc[nH]5)cccc6 InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) YEDUAINPPJYDJZ-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1NC2CCCCC2S1 O=c1[nH]c2ccccc2s1 c=O;csc;c[nH]c IMPPAT3_PHYID002105 CID_14889736 10-Hydroxyaloin A 10-hydroxyaloin-a CID_14889736 ZINC000238747901 OCc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 OCcccO)ccc6)[C@@]O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21-/m1/s1 WRQPROLXESIJKE-CRZBQJGTSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 CO;cO;COC;cC(=O)c IMPPAT3_PHYID002106 CID_158096 7-Hydroxyaloin 7-hydroxyaloin CID_158096 ZINC000031458979 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@H]cccCO))ccc6C=O)cc%10cccc6O))O))))))))O InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1 HKKOALUTOMGGMT-UUBBYFPSSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 CO;COC;cC(=O)c;cO IMPPAT3_PHYID002107 CID_164860 15-Methylhexadecanoic acid 15-methyl-hexadecanoic-acid CID_164860 CHEBI:70850 ZINC000004557076 Z8I04ZY2JB SCHEMBL346565 MolPort-003-958-803 CC(CCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCC=O)O)))))))))))))))C InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19) IIUXHTGBZYEGHI-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002108 CID_5409279 7-Hydroxy-4-benzopyrone 7-hydroxy-chromone CID_5409279 CHEMBL58827 ZINC000006093697 SCHEMBL546240 MolPort-005-981-097 Oc1ccc2c(c1)occc2=O Occcccc6)occc6=O InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H WVJCRTSTRGRJJT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cO;c=O;coc IMPPAT3_PHYID002109 CID_5780 Sorbitol -d-glucitol|d-sorbitol|sorbitol|glucitol CID_5780 CHEMBL1682 CHEBI:17924 ZINC000018279893 506T60A25R SCHEMBL763 MolPort-003-928-393 OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O OC[C@H][C@H][C@@H][C@H]CO))O))O))O))O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 FBPFZTCFMRRESA-JGWLITMVSA-N CO IMPPAT3_PHYID002110 CID_73219 3,5-Di-tert-butyl-4-hydroxybenzaldehyde 4-hydroxy-3,5-di-tert-butyl-benzaldehyde CID_73219 CHEMBL225623 CHEBI:170060 ZINC000000056443 95VTI93VUL SCHEMBL85764 MolPort-000-197-864 O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C O=Ccccccc6)CC)C)C)))O))CC)C)C InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 DOZRDZLFLOODMB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID002111 CID_9865117 2-Methyl-2-phytyl-6-chromanol 2-methyl-2-phytyl-6-chromanol CID_9865117 S2XEE7OB8X SCHEMBL74101 CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)ccc(c2)O CCCCCCCCCCC)C)))))C)))))CCCCC)CCccO6)cccc6)O InChI=1S/C26H44O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h14-15,19-22,27H,6-13,16-18H2,1-5H3 DFUSDJMZWQVQSF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID002112 CID_14989 Aloin isobarbaloin CID_14989 CHEMBL3617994 CHEBI:74131 ZINC000004214775 69VIB0J2WK SCHEMBL181616 MolPort-006-113-283 OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 OCcccO)ccc6)[C@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-WEZNYRQKSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 CO;cO;COC;cC(=O)c IMPPAT3_PHYID002113 CID_12310964 Rhababerone isoemodin CID_12310964 CHEBI:174543 ZINC000014814387 Cc1cc2c(cc1O)C(=O)c1c(C2=O)c(O)ccc1O Ccccccc6O)))C=O)ccC6=O))cO)ccc6O InChI=1S/C15H10O5/c1-6-4-7-8(5-11(6)18)15(20)13-10(17)3-2-9(16)12(13)14(7)19/h2-5,16-18H,1H3 RLTYFLICIIZAKQ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID002114 CID_19786014 Anthracene-1,8-diol 1,8-di-oh-anthracene CID_19786014 CHEMBL3277319 SCHEMBL430311 Oc1cccc2c1cc1c(c2)cccc1O Occcccc6cccc6)cccc6O InChI=1S/C14H10O2/c15-13-5-1-3-9-7-10-4-2-6-14(16)12(10)8-11(9)13/h1-8,15-16H WUDFEXSJURUGSD-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2CC3CCCCC3CC2C1 c1ccc2cc3ccccc3cc2c1 cO IMPPAT3_PHYID002115 CID_5464178 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone 1,3,6,8-tetranitro-4,5-dihydroxy-2-hydroxymethylanthraquinone CID_5464178 ZINC000085584148 OCc1c([N+](=O)[O-])c(O)c2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)c(O)c(cc1[N+](=O)[O-])[N+](=O)[O-] OCcc[N+]=O)[O-]))cO)ccc6[N+]=O)[O-])))C=O)ccC6=O))cO)ccc6[N+]=O)[O-]))))[N+]=O)[O-] InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2 QFCNNIIPXGJBQT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;c[N+](=O)[O-];cO;cC(=O)c IMPPAT3_PHYID002116 CID_162305 Aloenin aloenin|aloenin CID_162305 ZINC000006070013 OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6cccOC))cc=O)o6)))))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 KFJNVVJUICKJEQ-LQDZTQBFSA-N CC1CCCC(C2CCCCC2CC2CCCCC2)C1 OC1CCCC(C2CCCCC2OC2CCCCO2)O1 O=c1cccc(-c2ccccc2OC2CCCCO2)o1 CO;cO[C@@H](C)OC;cO;cOC;c=O;coc IMPPAT3_PHYID002117 CID_5317657 Aloeresin A aloeresin a CID_5317657 CHEBI:81333 ZINC000056874795 73899319HU MolPort-019-937-281 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O))))))))))ccO)cccc6ocCC=O)C)))cc6=O)))))))C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1 QACRJXSXSVUOFZ-HINKZNOMSA-N CC(CCC1CCCCC1)CC1CCCCC1C1CCCC2C(C)CCCC21 OC(CCC1CCCCC1)OC1CCCOC1C1CCCC2C(O)CCOC21 O=C(C=Cc1ccccc1)OC1CCCOC1c1cccc2c(=O)ccoc12 CO;CC(C)=O;COC;c=O;c/C=C/C(=O)OC;cO;coc IMPPAT3_PHYID002118 CID_660 3,4-Dihydrocoumarin 3,4-dihydro-2h-1-benzopyran-2-one,|dihydrocoumarin|melilotin|Melilotin|3,4-dihydrocoumarin|dih ydrocoumarin|Dihydrocoumarin CID_660 CHEMBL89306 CHEBI:16151 ZINC000005934751 NM5K1Y1BT2 SCHEMBL28795 MolPort-000-824-513 O=C1CCc2c(O1)cccc2 O=CCCccO6)cccc6 InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 VMUXSMXIQBNMGZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=C1CCc2ccccc2O1 cOC(=O)C IMPPAT3_PHYID002119 CID_149138 Danshenxinkun A tanshinone vis CID_149138 I91BP9H8PF OCC(C1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C)C OCCC=CO)ccC=O)C6=O)))cccccc6cc%10)))C))))))))))C InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3 GRGPQNRHXNRJFL-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=Cc2ccc3ccccc3c2C1=O CO;CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID002120 CID_119394 Campestanol ergostanol|campestanol|campestanol CID_119394 CHEBI:36799 ZINC000005761341 5J08LF99N1 SCHEMBL167154 MolPort-046-691-458 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 ARYTXMNEANMLMU-ATEDBJNTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID002121 CID_5281642 6-Hydroxyluteolin 3,4,5,6,7-pentahydroxyflavone|6-hydroxy-luteolin|6-hydroxyluteolin|6-hydroxyluteolin|6-oh-luteolin CID_5281642 CHEMBL464107 CHEBI:2197 T1XT53489D SCHEMBL1155724 Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O Occcccc6O)))ccc=O)cco6)cccc6O))O))O InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H VYAKIUWQLHRZGK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID002122 CID_160237 Cirsiliol cirsiliol CID_160237 CHEMBL72637 CHEBI:3719 ZINC000004098510 SCHEMBL1614677 MolPort-009-754-980 COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O COcccoccc=O)c6cc%10OC)))O)))))cccccc6)O))O InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 IMEYGBIXGJLUIS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002123 CID_188323 Cirsimaritin 6-methoxygenkwanin|7-methylcapillarisin|cirsimaritin|5,4'-dihydroxy-6,7-dimethoxyflavone (cirsimaritin)|5,4'-dihydroxy-6,7-dimethoxyflavone (cirsimaritin) CID_188323 CHEMBL348436 CHEBI:81337 ZINC000001081537 SCHEMBL1663486 MolPort-000-779-119 COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O COcccoccc=O)c6cc%10OC)))O)))))cccccc6))O InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 ZIIAJIWLQUVGHB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002124 CID_5317284 Nepetin 6-methoxyluteolin|eupafolin|nepetin|Nepetin|eupafolin|Eupafolin|nepetin (6-methoxyluteolin)|nepetin(6-methoxyluteolin) CID_5317284 CHEMBL172350 ZINC000005998557 I3O7LF3GED SCHEMBL828390 MolPort-000-774-377 COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O COccO)cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 FHHSEFRSDKWJKJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002125 CID_97214 Eupatorin 5,3'-dihydroxy-6,7,4'-trimethoxyflavone|5,3’-dihydroxy-6,7,4’-trimethoxyflavon|eupatorin|eupatorin|Eupatorin|5,3'-dihydroxy-6,7,4'-trimethoxyflavone|5,3'-dihydroxy-6,7,4'-trimethoxyflavone CID_97214 CHEMBL487402 CHEBI:136666 ZINC000000001412 3J474AV6MY SCHEMBL555597 MolPort-001-742-461 COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC COcccoccc=O)c6cc%10OC)))O)))))cccccc6)O))OC InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 KLAOKWJLUQKWIF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002126 CID_5281628 Hispidulin 4',5,7-trihydroxy-6-methoxyflavone|dinatin|hispidulin|scutellarein 6-methyl ether|4',5,7-Trihydroxy-6-methoxyflacone=dinantin|4',5,7-trihydroxy-6-methoxyflavone|Scutellarein 6-methyl ether|monomethyl ether (dinatin)|hispidulin(6-methoxyapigenin)|scutellarein-6-methyl ether CID_5281628 CHEMBL293776 CHEBI:75902 ZINC000005732241 N7F61604C2 SCHEMBL514926 MolPort-001-740-838 COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O COccO)cccc6O))c=O)cco6)cccccc6))O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 IHFBPDAQLQOCBX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002127 CID_5320438 Pectolinarigenin 4'-methylcapillarisin|pectolinarigenin|Pectolinarigenin|pectolinarigenin (4'-6-dimethyl scutellarein)|pectolinarigenin(6,4'-dimethylscutellarein)|pectolinaringenin CID_5320438 CHEMBL78010 CHEBI:81336 ZINC000005733553 4U3UZ1K35N SCHEMBL243686 MolPort-001-740-364 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O COcccccc6))ccc=O)cco6)cccc6O))OC)))O InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 GPQLHGCIAUEJQK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID002128 CID_91753502 cis-alpha-Bergamotene cis-alpha-bergamotene|α-cis-bergamotene|cis-α-bergamotene*|α cis bergamotene|α-cis bergamotene|cis-α-bergamotene|(1R,5R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene CID_91753502 CC(=CCCC1(C)[C@@H]2CC=C([C@H]1C2)C)C CC=CCCCC)[C@@H]CC=C[C@H]6C6))C)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m1/s1 YMBFCQPIMVLNIU-GRKKQISMSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID002129 CID_11527 3-Octanol 3-octanol|octan-3-ol|3-octanol|3-Octanol|octan-3- ol|3- octanol|octan-3-01|octen-3-01|3-octan-1-ol|3-octane|3-octanoi|3-octanol .|3-octen-1-ol|3-octenol|3octanol|3-Octanol CID_11527 CHEMBL487998 CHEBI:80945 73DZ0U3U1E SCHEMBL112339 MolPort-001-759-253 CCCCCC(CC)O CCCCCCCC))O InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 NMRPBPVERJPACX-UHFFFAOYSA-N CO IMPPAT3_PHYID002130 CID_5370101 6-Methyl-3,5-heptadien-2-one (e)-6-methyl-3,5-heptadien-2-one|6-methyl-3,5-heptadien-2-one *|6-methyl-3,5-heptadien-2-one|6-methyl-3,5-heptadien-2-one c|6-methyl-3,5-heptadiene-2-one|6-methylhepta-3,5-dien-2-one|86- methyl-3,5-heptadien-2-one CID_5370101 ZINC000002018343 P7CMP2E76C SCHEMBL873402 MolPort-002-501-770 CC(=C/C=C/C(=O)C)C CC=C/C=C/C=O)C)))))C InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ KSKXSFZGARKWOW-GQCTYLIASA-N CC(=O)/C=C/C=C(C)C IMPPAT3_PHYID002131 CID_6452061 Limonene oxide, cis-(-)- cis-limonene oxide CID_6452061 ZINC000000968289 215X25J847 SCHEMBL230827 CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C CC=C)[C@H]CC[C@][C@@H]C6)O3))C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 CCEFMUBVSUDRLG-AEJSXWLSSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)C;C[C@H]1O[C@@]1(C)C IMPPAT3_PHYID002132 CID_5275520 Geranic acid gerainic-acid|geranic acid|geranic-acid|geranoic acid|geranoic-acid|Geranic acid CID_5275520 CHEMBL170190 CHEBI:67264 ZINC000001758085 10797G3M5Y SCHEMBL358253 MolPort-001-769-750 CC(=CCC/C(=C/C(=O)O)/C)C CC=CCC/C=C/C=O)O)))/C)))))C InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ ZHYZQXUYZJNEHD-VQHVLOKHSA-N CC=C(C)C;C/C(C)=C/C(=O)O IMPPAT3_PHYID002133 CID_91747125 trans-Muurola-4(14),5-diene trans-muurola-4(14), 5-diene|trans-muurola-4(14),5-diene|epi-bicyclosesquiphellandrene|trans-Muurola-4(14),5-diene CID_91747125 CHEBI:88632 C=C1CCC2C(=C1)[C@H](CC[C@@H]2C)C(C)C C=CCCCC=C6)[C@H]CC[C@@H]6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1 RNDFUOKDULDZPR-WLDKUNSKSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1C=C2CCCCC2CC1 C=C(C)C=C(C)C IMPPAT3_PHYID002134 CID_93135 Xanthorrhizol xanthorrhizol|Xanthorrhizol|xanthorrizol CID_93135 CHEMBL460033 ZINC000002507487 SCHEMBL14879579 MolPort-006-126-026 CC(=CCC[C@H](c1ccc(c(c1)O)C)C)C CC=CCC[C@H]cccccc6)O))C)))))C)))))C InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1 FKWGCEDRLNNZOZ-GFCCVEGCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;cO IMPPAT3_PHYID002135 CID_14259 Methyl arachidate methyl arachidate|methyl eicosanoate|Methyl arachidate|Methyl eicosanoate|arachidic acid methyl ester|methyl ester of eicosanoic acid|eicosanoic acid, methyl ester CID_14259 CHEBI:143582 ZINC000070455484 0ZH75194U0 SCHEMBL586921 MolPort-003-925-868 CCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3 QGBRLVONZXHAKJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002136 CID_6430826 Ipsdienone ipsdienone|myrcenone|Myrcenone CID_6430826 CHEBI:84966 SCHEMBL2167142 C=CC(=C)CC(=O)C=C(C)C C=CC=C)CC=O)C=CC)C InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3 RPDIIOSMVGHNKJ-UHFFFAOYSA-N C=CC(=C)C;CC(=O)C=C(C)C IMPPAT3_PHYID002137 CID_6432474 (-)-Carvomenthone trans-dihydrocarvone|carvone, trans-dihydro|trans-dihydrocarvone* CID_6432474 CHEBI:167338 ZINC000001626973 9089X37X82 CC([C@H]1CC[C@@H](C(=O)C1)C)C CC[C@H]CC[C@@H]C=O)C6))C)))))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 GCRTVIUGJCJVDD-IUCAKERBSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID002138 CID_27866 Rose oxide rose oxide CID_27866 CHEBI:90075 SCHEMBL583714 MolPort-002-527-573 CC1CCOC(C1)C=C(C)C CCCCOCC6)C=CC)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3 CZCBTSFUTPZVKJ-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=C(C)C;COC IMPPAT3_PHYID002139 CID_97897 Bornyl butyrate bornyl butyrate CID_97897 CHEBI:171780 SCHEMBL310464 CCCC(=O)OC1CC2C(C1(C)CC2)(C)C CCCC=O)OCCCCC5C)CC5)))C)C InChI=1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3 VIPNQHBVIDJXJE-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID002140 CID_6086514 Geranyl isobutyrate geranyl isobutyrate CID_6086514 CHEBI:145741 ZINC000001850861 P6D2F72907 SCHEMBL397326 MolPort-006-114-216 C/C(=C\COC(=O)C(C)C)/CCC=C(C)C C/C=C\COC=O)CC)C))))))/CCC=CC)C InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+ OGJYXQFXLSCKTP-UKTHLTGXSA-N C/C=C(\C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID002141 CID_24838 Hexyl 2-methylbutanoate hexyl 2-methylbutyrate|hexyl 2-methylbutanoate|hexyl-2-methyl butanoate|2-methylhexyl butyrate|hexyl-2-methyl-n-butanoate CID_24838 CHEMBL3561573 CHEBI:156491 UI17LL5Q4P SCHEMBL573736 MolPort-003-960-128 CCCCCCOC(=O)C(CC)C CCCCCCOC=O)CCC))C InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 YUECNVSODFDKOQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002142 CID_8257 2-Methyl-3-buten-2-OL 2-methyl-3-buten-2-ol|2-methyl-but-3-en-2-ol|2-methyl-3-buten-2-ol|2-methylbut-3-en-2-ol CID_8257 CHEMBL4245903 CHEBI:132752 ZINC000001733761 SH64HE46L9 SCHEMBL129187 MolPort-001-792-058 C=CC(O)(C)C C=CCO)C)C InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 HNVRRHSXBLFLIG-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID002143 CID_86783 6-Methylheptan-3-ol 6-methyl-3-heptanol|6-methylheptan-3-01|6-methyc3-heptanol|6-methyli3-heptanol CID_86783 SCHEMBL108677 MolPort-006-122-707 CCC(CCC(C)C)O CCCCCCC)C))))O InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3 MNBIBGDICHMQFN-UHFFFAOYSA-N CO IMPPAT3_PHYID002144 CID_296248 Photocitral B photocitral b CID_296248 O=CC1C2CCC1(C2(C)C)C O=CCCCCC5C5C)C))C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(7)6-11/h6-8H,4-5H2,1-3H3 AGTSNXAZDKAPHU-UHFFFAOYSA-N C1CC2CC1C2 C1CC2CC1C2 C1CC2CC1C2 CC=O IMPPAT3_PHYID002145 CID_6428926 2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran rosefuran epoxide|Rosefuran epoxide|rose furan epoxide|rosenfuran epoxide|rosefurane epoxide|2-((3,3-Dimethyloxiran-2-yl)methyl)-3-methylfuran CID_6428926 Cc1ccoc1CC1OC1(C)C Ccccoc5CCOC3C)C InChI=1S/C10H14O2/c1-7-4-5-11-8(7)6-9-10(2,3)12-9/h4-5,9H,6H2,1-3H3 BVTAIXWVSMPSFL-UHFFFAOYSA-N C1CCC(CC2CC2)C1 C1COC(CC2CO2)C1 c1coc(CC2CO2)c1 CC1OC1(C)C;coc IMPPAT3_PHYID002146 CID_61016 2,6-Dimethyl-5-heptenal 2,6-dimethyl-5-heptenal|2,6-dimethylhept-5-enal|2,6-dimethyl-5-heptenal (melonal)|2,6-dimethyl-5-heptenal(bergamal)|melonal CID_61016 CHEMBL3184983 Z331YX9EL9 SCHEMBL29785 MolPort-001-769-721 O=CC(CCC=C(C)C)C O=CCCCC=CC)C)))))C InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 YGFGZTXGYTUXBA-UHFFFAOYSA-N CC=O;CC=C(C)C IMPPAT3_PHYID002147 CID_102684 Photocitral A photo citral a|photocitral-a|epiphotocitral a|photocitral a CID_102684 CHEBI:171976 SCHEMBL20446694 O=CC1C(C)CCC1C(=C)C O=CCCC)CCC5C=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3 JCDLXWAYWSJVTP-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC=O;C=C(C)C IMPPAT3_PHYID002148 CID_5282109 Geranyl formate geranyl-formate|geranyl formate|Geranyl formate|geraniol formate|geranyl formate|geranyl forrnate|Geranyl formate CID_5282109 CHEMBL3182514 CHEBI:31648 ZINC000001583795 72O586X6ZI SCHEMBL226426 MolPort-003-912-443 O=COC/C=C(/CCC=C(C)C)\C O=COC/C=C/CCC=CC)C)))))\C InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ FQMZVFJYMPNUCT-YRNVUSSQSA-N COC=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002149 CID_6631 p-Menthan-8-yl acetate p-menthan-8-yl acetate|terpinyl acetate (cis-dihydro-alpha) CID_6631 ZINC000002041239 SCHEMBL1773678 CC1CCC(CC1)C(OC(=O)C)(C)C CCCCCCC6))COC=O)C)))C)C InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3 HBNHCGDYYBMKJN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID002150 CID_62374 2,6,6-Trimethyl-2-cyclohexene-1,4-dione 3,5,5-trimethyl-2-cyclohexene-1,4-dione|4-ketoisophorone|2,6,6-trimethyl-2-cyclohexene-1,4-dione b|2,6,6-trimethyl-2-cyclohexene-1,4-dione|4-oxo-isophorone|4-oxoisophorone|2,6,6-Trimethyl-2-cyclohexene-1,4-dione CID_62374 ZINC000003881445 72WY3KLB5R SCHEMBL444616 MolPort-002-506-988 O=C1C=C(C)C(=O)C(C1)(C)C O=CC=CC)C=O)CC6)C)C InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 AYJXHIDNNLJQDT-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)CC1 CC1=CC(=O)CCC1=O IMPPAT3_PHYID002151 CID_442402 Thujopsene thujopsene|cis-thujopsene|thujopsene|Thujopsene|thoujopsene|thujopsene (widdrene)|Thujopsene CID_442402 CHEBI:9578 ZINC000008234295 E116U47P7N SCHEMBL5027015 CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C CC=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1 WXQGPFZDVCRBME-QEJZJMRPSA-N C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 C1=CC2CC23CCCCC3C1 CC=C(C)C IMPPAT3_PHYID002152 CID_577062 gamma-Himachalene gamma-himachalene|γ-himachalene|gamma-himachalene|gamma-Himachalene CID_577062 CHEBI:49224 SCHEMBL11075852 CC1=CC2C(CC1)C(=CCCC2(C)C)C CC=CCCCC6))C=CCCC7C)C)))))C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 PUWNTRHCKNHSAT-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCC=CC2CCC1 CC=C(C)C IMPPAT3_PHYID002153 CID_6427117 Dihydroagarofuran beta-dihydroagarofuran|β-dihydroagarofuran|β-dihydro-agarofuran CID_6427117 C[C@H]1CCC[C@]2(C31C[C@@H](C(O3)(C)C)CC2)C C[C@H]CCC[C@]C6C[C@@H]CO5)C)C))CC6)))))C InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m0/s1 HVAVUZLEYSAYGE-KFUGQBAVSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1CCC23CC(CCC2C1)CO3 COC IMPPAT3_PHYID002154 CID_11009509 beta-Biotol β -biotol|β-biotol CID_11009509 ZINC000085488774 SCHEMBL2942847 C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2[C@H](C[C@H]3C)O C=CCC[C@@]C[C@@H]6CC)C)[C@@H]5[C@H]C[C@H]8C)))O InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m1/s1 XXEZIFFYVUWPSP-MCZMQQNQSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 C=C(C)C;CO IMPPAT3_PHYID002155 CID_6428415 Cedr-8(15)-en-9-alpha-ol cedr-8(15)-en-9- α -ol|cedr-8(15)-en-9-α-ol CID_6428415 O[C@H]1CC23CC(C1=C)C(C3CCC2C)(C)C O[C@H]CCCCC6=C))CC5CCC8C)))))C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9?,11?,12-,13?,15?/m0/s1 DJYWGTBEZVORGE-ROCQPJABSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 CO;C=C(C)C IMPPAT3_PHYID002156 CID_12299867 alpha-Atlantone alpha-atlantone|α-atlantone|(2)-α-atlantone|(z)-α-atlantone|alpha-(z)-atlantone|(5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one CID_12299867 CC(=CC(=O)/C=C(\[C@@H]1CCC(=CC1)C)/C)C CC=CC=O)/C=C\[C@@H]CCC=CC6))C)))))/C)))))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1 OJEFBZMKKJTKKK-ZVHGMHCTSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=CC(=O)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002157 CID_579152 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carbaldehyde trans-chrysanthemal CID_579152 SCHEMBL5160236 O=CC1C(C1(C)C)C=C(C)C O=CCCC3C)C))C=CC)C InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3 NQLKPDBZZUIQGM-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CC=O;CC=C(C)C IMPPAT3_PHYID002158 CID_10585158 Allohimachalol allohimachalol|allohimachalol|allo-himachalol CID_10585158 ZINC000013311163 CC1=C[C@@H]2C(C)(C)CCC[C@]2([C@@H](CC1)O)C CC=C[C@@H]CC)C)CCC[C@]6[C@@H]CC%11))O))C InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,15-/m1/s1 ZLJPQFLGGAYZAN-UMVBOHGHSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCCCC2CCC1 CC(=CC)C;CO IMPPAT3_PHYID002159 CID_537071 1-Heptatriacontanol 1-heptatriacontanol|1-heptatriacotanol|1-Heptatriacontanol CID_537071 SCHEMBL868440 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C37H76O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38/h38H,2-37H2,1H3 ZGJKNMPTVDDRRH-UHFFFAOYSA-N CO IMPPAT3_PHYID002160 CID_439711 alpha-Fenchol endo-fenchol|endo-fenchol (α-fenchol)|α-fenchyl alcohol|endo- fenchol|alpha-fenchol|alpha-fenchyl alcohol|fenchol (endo)|α- fenchol|α- fenchol*|α- fenchyl alcohol|α-fenchol*|α-fenchol|alpha-Fenchol CID_439711 CHEBI:15405 ZINC000001081099 UJ108AQX3M SCHEMBL1245968 MolPort-002-506-889 O[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2 O[C@H][C@@]C)CC[C@@H]C6C)C))C5 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 IAIHUHQCLTYTSF-MRTMQBJTSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID002161 CID_11468 p-Menth-3-en-1-ol p-menth-3-en-1-ol|terpinen-1-ol|terpinen-1-ol|Terpinenol|Terpinenol|1-terpineol|terpin-1-ol|terpinen- 1-0l|p-menth-3-en-1-ol*|p-Menth-3-en-1-ol CID_11468 E09RQ2NK3G SCHEMBL1245680 CC(C1=CCC(CC1)(C)O)C CCC=CCCCC6))C)O)))))C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3 XJWZDXFFNOMMTD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID002162 CID_17525 Hexyl butyrate hexyl butyrate|hexylbutyrate|hexyl butanoate|n-hexyl butyrate|Hexyl butyrate CID_17525 CHEMBL3182794 CHEBI:87559 ZINC000002035981 74HY6P24G7 SCHEMBL128437 MolPort-003-960-013 CCCCCCOC(=O)CCC CCCCCCOC=O)CCC InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 XAPCMTMQBXLDBB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002163 CID_637523 Hexyl tiglate hexyl tiglate CID_637523 ZINC000002018241 SCHEMBL36099 CCCCCCOC(=O)/C(=C/C)/C CCCCCCOC=O)/C=C/C))/C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+ JTCIUOKKVACNCK-BJMVGYQFSA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID002164 CID_5280598 Farnesal (2E,6E)-Farnesal|Farnesal,(2E,6E)|farnesal|e-e-farnesal|Farnesal CID_5280598 CHEMBL3120646 CHEBI:15894 ZINC000001529658 G4E58106EW SCHEMBL379953 MolPort-002-501-613 O=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C O=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ YHRUHBBTQZKMEX-YFVJMOTDSA-N C/C(C)=C/C=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002165 CID_7962 Methylcyclohexane methylcyclohexane CID_7962 CHEBI:165745 ZINC000001699964 H5WXT3SV31 SCHEMBL802 MolPort-001-785-800 CC1CCCCC1 CCCCCCC6 InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 UAEPNZWRGJTJPN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID002166 CID_61020 3-Methyl-2-butenal 3-methyl-2-butenal|3-methyl-2-butenal (syn. prenal) CID_61020 CHEMBL453815 CHEBI:15825 ZINC000100006189 2JZ2B60W76 SCHEMBL250376 MolPort-003-929-651 O=CC=C(C)C O=CC=CC)C InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 SEPQTYODOKLVSB-UHFFFAOYSA-N CC(C)=CC=O IMPPAT3_PHYID002167 CID_557171 1-Ethyl-5-methylcyclopentene 2-ethyl-3-methylcyclopentene CID_557171 SCHEMBL1806165 CCC1=CCCC1C CCC=CCCC5C InChI=1S/C8H14/c1-3-8-6-4-5-7(8)2/h6-7H,3-5H2,1-2H3 BZNZWJRSMCINQO-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=C(C)C IMPPAT3_PHYID002168 CID_91753981 trans-p-Mentha-2,8-dienol trans-p-mentha-2,8-dienol|trans-p-Mentha-2,8-dienol CID_91753981 C[C@H]1CC[C@@H](C(=C1)O)C(=C)C C[C@H]CC[C@@H]C=C6)O))C=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3/t8-,9+/m0/s1 FXVHTIGBZHVHOB-DTWKUNHWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(O)C;C=C(C)C IMPPAT3_PHYID002169 CID_84825 Furan, 3-methyl-2-(3-methyl-2-butenyl)- rosefuran|Rosefuran|Furan, 3-methyl-2-(3-methyl-2-butenyl)- CID_84825 PNC9VDU98G SCHEMBL3503787 CC(=CCc1occc1C)C CC=CCcoccc5C))))))))C InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3 UTSGPHXOHJSDBC-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC=C(C)C;coc IMPPAT3_PHYID002170 CID_520984 4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-ol 2-caren-4-ol|trans-2-caren-4-ol CID_520984 SCHEMBL11227456 CC1=CC2C(CC1O)C2(C)C CC=CCCCC6O)))C3C)C InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h4,7-9,11H,5H2,1-3H3 XCIZLAMMPDJKRZ-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=C(C)C;CO IMPPAT3_PHYID002171 CID_34645 Isopulegone isopulegone|isopulegone|Isopulegone|iso-pulegone|isopulegone i|isopulegone ii|isopulegone*|isopulegoneb CID_34645 CHEBI:37046 SCHEMBL727954 CC1CCC(C(=O)C1)C(=C)C CCCCCC=O)C6))C=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3 RMIANEGNSBUGDJ-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=C(C)C;CC(=O)C IMPPAT3_PHYID002172 CID_136330 Eucarvone Eucarvone|2,6,6-trimethyl 2,4cycloheptadien-1-one|eucarvone (tentatively) (?) CID_136330 CHEBI:80820 ZINC000001715897 6H2K49X6B0 SCHEMBL1655454 MolPort-001-812-557 CC1=CC=CC(CC1=O)(C)C CC=CC=CCCC7=O)))C)C InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3 QNGQIURXCUHNAT-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=C1C=CC=CCC1 CC1=CC=CCCC1=O IMPPAT3_PHYID002173 CID_61126 Verbenol verbenol|verbenol (?) CID_61126 CHEBI:167399 SCHEMBL247526 CC1=CC(O)C2CC1C2(C)C CC=CCO)CCC6C4C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 WONIGEXYPVIKFS-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C;CO IMPPAT3_PHYID002174 CID_253228 2,2-Dimethyl-3,4-octadienal 2,2-dimethyl-3,4-octadienal|2,2-dimethyl-3,4-octadienal+|2,2-dimetil-3,4-octadienal CID_253228 ZINC000001701847 CCCC=C=CC(C=O)(C)C CCCC=C=CCC=O))C)C InChI=1S/C10H16O/c1-4-5-6-7-8-10(2,3)9-11/h6,8-9H,4-5H2,1-3H3 VSFHYKIILWBKOH-UHFFFAOYSA-N CC=C=CC;CC=O IMPPAT3_PHYID002175 CID_15560069 (2E)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol (z)-lanceol|(2)-lanceol|(Z)-lanceol CID_15560069 CHEMBL443875 OC/C(=C/CCC(=C)[C@H]1CCC(=CC1)C)/C OC/C=C/CCC=C)[C@H]CCC=CC6))C)))))))))/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5+/t15-/m1/s1 HBVOEGGRCJCMLG-DTHCKZEYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;C/C=C(/C)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID002176 CID_8125 1-Octene octene|1- octene|1-octene|oct-1-ene|1 octene CID_8125 CHEMBL1376677 CHEBI:46708 ZINC000001586749 E5VK21B9RC SCHEMBL15827 MolPort-001-756-620 CCCCCCC=C CCCCCCC=C InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 KWKAKUADMBZCLK-UHFFFAOYSA-N C=CC IMPPAT3_PHYID002177 CID_31225 2-Phenylethyl propionate 2-phenylethyl propionate|2-phenylethylpropionate|2-Phenylethyl propionate CID_31225 CHEMBL1867360 CHEBI:173825 ZINC000000393781 9VFI60EUHW SCHEMBL114088 MolPort-003-909-395 CCC(=O)OCCc1ccccc1 CCC=O)OCCcccccc6 InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 HVGZQCSMLUDISR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID002178 CID_519872 Santolina triene santolina triene|santolina triene|santolinatriene|Santolina triene|Santolina triene CID_519872 CHEBI:90018 C=CC(C(=C)C)C=C(C)C C=CCC=C)C))C=CC)C InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 ZQGDEJAPCUGBRH-UHFFFAOYSA-N C=CC;C=C(C)C;CC=C(C)C IMPPAT3_PHYID002179 CID_21630873 4-Ethenyl-2,5-dimethylhexa-1,5-dien-3-ol isolyratol CID_21630873 C=CC(C(C(=C)C)O)C(=C)C C=CCCC=C)C))O))C=C)C InChI=1S/C10H16O/c1-6-9(7(2)3)10(11)8(4)5/h6,9-11H,1-2,4H2,3,5H3 YAATZFSMWSSRHJ-UHFFFAOYSA-N C=CC;C=C(C)C;CO IMPPAT3_PHYID002180 CID_5462982 Lyratol lyratol|Lyratol CID_5462982 SCHEMBL7939735 C=CC(C(=C)C)/C=C(/CO)\C C=CCC=C)C))/C=C/CO))\C InChI=1S/C10H16O/c1-5-10(8(2)3)6-9(4)7-11/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+ NHJXCMQPMLBAMK-RMKNXTFCSA-N C=CC;C=C(C)C;C/C=C(/C)C;CO IMPPAT3_PHYID002181 CID_329983 Menthofuran menthofuran|menthofurane|Menthofuran CID_329983 CHEMBL1522900 CHEBI:50542 LK024V9U3C SCHEMBL1472618 MolPort-003-960-080 CC1CCc2c(C1)occ2C CCCCccC6)occ5C InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 YGWKXXYGDYYFJU-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1cc2c(o1)CCCC2 coc IMPPAT3_PHYID002182 CID_5282110 Cinnamyl acetate cinnamyl acetate|cinnamyl acetate|(e)-cinnamyl-acetate|(E)-cinnamyl acetate|cinnamyl acetate|cynnamyl acetate|Cinnamyl acetate CID_5282110 CHEBI:156069 ZINC000001677782 LFJ36XSV8K SCHEMBL29599 MolPort-003-927-011 CC(=O)OC/C=C/c1ccccc1 CC=O)OC/C=C/cccccc6 InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ WJSDHUCWMSHDCR-VMPITWQZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;c/C=C/C IMPPAT3_PHYID002183 CID_5365982 Neryl propionate neryl propionate|Neryl propionate|neryl propanoate|Neryl propionate CID_5365982 CHEBI:174072 ZINC000001851030 FAS39QE02Z SCHEMBL1532465 CCC(=O)OC/C=C(\CCC=C(C)C)/C CCC=O)OC/C=C\CCC=CC)C)))))/C InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9- BYCHQEILESTMQU-XFXZXTDPSA-N COC(C)=O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID002184 CID_16754 Glaucine (+)-glaucine|glaucine|Glaucine|Glaucine, d- CID_16754 CHEMBL228082 CHEBI:5373 ZINC000000607911 NU19306XA7 SCHEMBL146441 MolPort-000-880-959 COc1cc2-c3c(OC)c(OC)cc4c3[C@H](Cc2cc1OC)N(C)CC4 COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OC))))))NC)CC6 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 RUZIUYOSRDWYQF-HNNXBMFYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C IMPPAT3_PHYID002185 CID_30835 Norglaucin norglaucine|Norglaucine CID_30835 ZINC000005733035 COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc(c3OC)OC COccc-cc[C@H]Cc6cc%10OC))))))NCCc6ccc%10OC)))OC InChI=1S/C20H23NO4/c1-22-15-9-12-7-14-18-11(5-6-21-14)8-17(24-3)20(25-4)19(18)13(12)10-16(15)23-2/h8-10,14,21H,5-7H2,1-4H3/t14-/m0/s1 MZSUVQFIWWXTFR-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC IMPPAT3_PHYID002186 CID_6428458 (Z)-Methyl cinnamate (z)-methylcinnamate|(Z)-methyl cinnamate|(z )-methyl cinnamate|(z )-methylcinnamate|methyl (z)-cinnamate|methyl-(z)-cinnamate|methyl(z)-cinnamate|z-methyl cinnamate|(Z)-Methyl cinnamate CID_6428458 ZINC000012358780 C8O8SZU001 SCHEMBL2425288 COC(=O)/C=C\c1ccccc1 COC=O)/C=C\cccccc6 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7- CCRCUPLGCSFEDV-FPLPWBNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)OC IMPPAT3_PHYID002187 CID_85582292 2,4-Thujadiene thuja-2,4-diene CID_85582292 SCHEMBL14686427 CC1=C2CC2(C=C1)C(C)C CC=CCC3C=C6))CC)C InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7H,6H2,1-3H3 ZIHBFCOMWAZDMQ-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2=C1 CC1=C2CC2C=C1 IMPPAT3_PHYID002188 CID_93073 3,3-Dimethylbicyclo[2.2.1]heptan-2-one camphenilone|3,3-Dimethylbicyclo[2.2.1]heptan-2-one CID_93073 CHEBI:132827 SCHEMBL14721197 MolPort-006-120-170 O=C1C2CCC(C1(C)C)C2 O=CCCCCC6C)C))C5 InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3 ZYPYEBYNXWUCEA-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID002189 CID_32735 6,6-Dimethylbicyclo[3.1.1]heptan-2-one nopinone|Nopinone|6,6-Dimethylbicyclo[3.1.1]heptan-2-one CID_32735 SCHEMBL720591 O=C1CCC2CC1C2(C)C O=CCCCCC6C4C)C InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3 XZFDKWMYCUEKSS-UHFFFAOYSA-N CC1CCC2CC1C2 OC1CCC2CC1C2 O=C1CCC2CC1C2 CC(=O)C IMPPAT3_PHYID002190 CID_101680 Camphene hydrate camphene hydrate|Camphene hydrate|camphenc hydrate|camphene hydrate+|carnphene hydrate|Camphene hydrate CID_101680 CHEBI:167368 X04T15R450 SCHEMBL2469093 CC1(C)C2CCC(C1(C)O)C2 CCC)CCCCC6C)O))C5 InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3 PXRCIOIWVGAZEP-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID002191 CID_524251 iso-3-Thujyl acetate Thujyl acetate|iso-3-thujyl acetate|neo-3-thujyl acetate|3-thujyl acetate|isothujyl acetate|neo-3-thujanyl acetate|thujyl acetate(3-iso)|iso-3-Thujyl acetate CID_524251 CC(=O)OC1CC2(C(C1C)C2)C(C)C CC=O)OCCCCC5C))C3))CC)C InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3 RYMWIDNPMDLHRP-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 COC(C)=O IMPPAT3_PHYID002192 CID_177773 Daucene 4,8-daucadiene|daucene|daucene|Daucene|Daucene|daucene*|Daucene CID_177773 SCHEMBL21643619 CC1=CCC2(C(=C(CC2)C(C)C)CC1)C CC=CCCC=CCC5))CC)C)))CC7)))C InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3 MGMBZNCFUFRSSP-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCC=C2CC1 CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID002193 CID_5498519 (1R,4Z,9R)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene 9-epi-β-caryophyllene|9-epi-( β )-caryophyllene|9-epi-β -caryophyllene CID_5498519 ZINC000049538668 C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C C/C=C/CCC=C)[C@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14+/m0/s1 NPNUFJAVOOONJE-ULKYWBSGSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID002194 CID_5352145 (E)-Sesquilavandulol trans-sesquilavandulol|(e)-sesquilavandulol CID_5352145 OCC(C(=C)C)C/C=C(/CCC=C(C)C)\C OCCC=C)C))C/C=C/CCC=CC)C)))))\C InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+ JTSPVWIYQLSMER-NTEUORMPSA-N CO;C=C(C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002195 CID_442363 Daucol daucol|Daucol|daucol|Daucol|daucol (11)|daucol*|Daucol CID_442363 CHEBI:4329 I0ZU59LV27 CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C CC[C@H]CC[C@][C@]5CC[C@@]O5)C)[C@H]C7)O))))))C)))))C InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1 VLIUMVVQGMLOJG-SEBNEYGDSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)O3 C1CC2CCC3CCC2(C1)O3 COC;CO IMPPAT3_PHYID002196 CID_12304196 7-epi-alpha-Eudesmol 7-epi-.alpha.-eudesmol|7-epi-alpha-eudesmol|7-epi-alpha-Eudesmol|7-epi-α-eudesmol|eudesmol (7-epi-α-)|eudesmol (7-epi-α)|7-epi-alpha-Eudesmol CID_12304196 CHEBI:138040 ZINC000000968474 SCHEMBL17627637 CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(O)(C)C)C CC=CCC[C@][C@H]6C[C@H]CC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 FCSRUSQUAVXUKK-KCQAQPDRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID002197 CID_12306049 (+)-alpha-Muurolene α-muurrolene|1ξ,6ξ,7ξ-cadina-4,9-diene|α- muurolene+|α-muuralene|α-muurolene/aristolene CID_12306049 ZINC000070455185 SCHEMBL3170183 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C CC=C[C@H][C@@H]CC6))C=CC[C@@H]6CC)C)))))C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m1/s1 QMAYBMKBYCGXDH-QLFBSQMISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C)C;CC(=CC)C IMPPAT3_PHYID002198 CID_460 Guaiacol 2-methoxy-phenol|guaiacol|methoxyphenol|2-methoxyphenol|2-Methoxy phenol|guaiacol|guiacol|Guaiacol|Methoxyphenol|guaicol CID_460 CHEMBL13766 CHEBI:28591 ZINC000013512224 6JKA7MAH9C SCHEMBL21626 MolPort-000-871-969 COc1ccccc1O COcccccc6O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID002199 CID_6429136 3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene Dauca-5,8-diene|Dauca-5,8-diene CID_6429136 CC1=CCC2(C(=CC1)C(CC2)C(C)C)C CC=CCCC=CC7))CCC5))CC)C))))C InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h6-7,11,13H,5,8-10H2,1-4H3 BHBPAHCSCDYJBF-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2=CC1 CC=C(C)C IMPPAT3_PHYID002200 CID_5320651 Pogostol Pogostol|Pogostol CID_5320651 CHEBI:167356 CC1CCC2C1CC(CCC2(C)O)C(=C)C CCCCCC5CCCCC7C)O))))C=C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3 VYOZKWKETGHHDW-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 CO;C=C(C)C IMPPAT3_PHYID002201 CID_5368743 alpha-Bergamotenol (Z)-alpha-trans-bergamotol|(z)alpha-trans-bergamotol|(z)- trans-a-bergamotol|a-bergamotol|bergamotol, - (z)-α-trans|trans-(z)-α-bergamotol|α-bergamotol|(z)-α-trans-bergamotol CID_5368743 SCHEMBL17123412 OC/C(=C\CCC1(C)C2CC=C(C1C2)C)/C OC/C=C\CCCC)CCC=CC6C6))C)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5- JGINTSAQGRHGMG-WZUFQYTHSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID002202 CID_1201521 (+)-Fenchone d-fenchone|(+)-fenchone CID_1201521 CHEBI:165 ZINC000000967571 S436YKU51N SCHEMBL856607 MolPort-002-506-989 O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2 O=C[C@@]C)CC[C@@H]C6C)C))C5 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 LHXDLQBQYFFVNW-XCBNKYQSSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID002203 CID_4484222 Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate 1'-acetoxy-eugenol-acetate|1'-acetoxyeugenol acetate|1'-s-1'-acetoxyeugenol acetate|1'-acetoxyeugenol acetate|1'-acetoxyeugenol acetate (ii) CID_4484222 C=CC(c1ccc(c(c1)OC)OC(=O)C)OC(=O)C C=CCcccccc6)OC)))OC=O)C)))))))OC=O)C InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3 NKRBAUXTIWONOV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cOC(C)=O;COC(C)=O IMPPAT3_PHYID002204 CID_5281946 Galangin 3-methyl ether Galangin,3-O-methyl|galangin-3-methyl ether CID_5281946 CHEMBL1822221 CHEBI:1602 ZINC000005998597 02887TX99X SCHEMBL4631662 MolPort-002-832-070 COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1 COccoccc6=O))cO)ccc6)O)))))))cccccc6 InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 LYISDADPVOHJBJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002205 CID_119104 1'-Acetoxychavicol acetate 1'-acetoxychavicol acetate|1'-acetoxychavicol-acetate|1's-1'-acetoxychavicol acetate|1'-acetoxychavicol acetate|1'-acetoxychavicol acetate (i) CID_119104 CHEMBL323727 CHEBI:469 ZINC000000899803 SQV3080A20 SCHEMBL17454871 MolPort-044-561-622 C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C C=C[C@@H]cccccc6))OC=O)C)))))))OC=O)C InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O;CC(=O)OC IMPPAT3_PHYID002206 CID_21119823 (S)-4-(1-Hydroxyallyl)phenyl acetate 1'-hydroxychavicol-acetate|1'-hydroxychavicol acetate CID_21119823 CHEMBL322787 ZINC000014505076 C=C[C@@H](c1ccc(cc1)OC(=O)C)O C=C[C@@H]cccccc6))OC=O)C)))))))O InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m0/s1 GKYVDAMMLMMJGZ-NSHDSACASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O;CO IMPPAT3_PHYID002207 CID_3050416 Galanal A galanal a|Galanal A CID_3050416 O=CC1=CC[C@H]2[C@@]([C@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C O=CC=CC[C@H][C@@][C@H]C7)O))C=O))CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1 UDKRLAJJSYRYRU-VYMYIBDJSA-N C1CCC2CCC3CCCCC3C2CC1 C1CCC2CCC3CCCCC3C2CC1 C1=CCC2C(CC1)CCC1CCCCC12 CC=C(C=O)C;CO;CC=O IMPPAT3_PHYID002208 CID_3086504 Galanal B galanal b|Galanal B CID_3086504 O=CC1=CC[C@H]2[C@@]([C@@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C O=CC=CC[C@H][C@@][C@@H]C7)O))C=O))CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1 UDKRLAJJSYRYRU-NIMBFUQJSA-N C1CCC2CCC3CCCCC3C2CC1 C1CCC2CCC3CCCCC3C2CC1 C1=CCC2C(CC1)CCC1CCCCC12 CC=C(C=O)C;CO;CC=O IMPPAT3_PHYID002209 CID_11141699 Galanolactone galanolactone|Galanolactone CID_11141699 CHEMBL4520851 CHEBI:81135 ZINC000033831303 MolPort-035-705-926 O=C1OCC/C/1=C\C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2 O=COCC/C/5=C\C[C@H][C@]CC[C@@H][C@]6C)CCCC6C)C)))))))))OC3 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1 MBPTXJNHCBXMBP-SDIIOJARSA-N CC1CCCC1CCC1C2CCCCC2CCC12CC2 OC1OCCC1CCC1C2CCCCC2CCC12CO2 O=C1OCCC1=CCC1C2CCCCC2CCC12CO2 C/C=C1\CCOC1=O;C[C@]1(C)CO1 IMPPAT3_PHYID002210 CID_641301 p-Coumaraldehyde p-hydroxycinnamaldehyde|trans-p-hydroxycinnamaldehyde CID_641301 CHEMBL431836 CHEBI:28353 ZINC000001530240 SCHEMBL196960 MolPort-003-665-677 O=C/C=C/c1ccc(cc1)O O=C/C=C/cccccc6))O InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ CJXMVKYNVIGQBS-OWOJBTEDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cO IMPPAT3_PHYID002211 CID_10049 DL-Borneol l-borneol|l(-)-borneol|(-)-borneol CID_10049 ZINC000100014262 SCHEMBL115723 O[C@@H]1C[C@@H]2C([C@]1(C)CC2)(C)C O[C@@H]C[C@@H]C[C@]5C)CC5)))C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1 DTGKSKDOIYIVQL-NQMVMOMDSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID002212 CID_440966 (-)-Camphene l-camphene|(−)-camphene CID_440966 CHEMBL506889 CHEBI:89 ZINC000000968230 M5YAV509FN SCHEMBL6675451 C=C1[C@@H]2CC[C@H](C1(C)C)C2 C=C[C@@H]CC[C@H]C6C)C))C5 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 CRPUJAZIXJMDBK-BDAKNGLRSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C IMPPAT3_PHYID002213 CID_126 4-Hydroxybenzaldehyde 4-hydroxybenzaldehyde|p-hydroxybenzaldehyde|benzaldehyde, 4-hydroxy|4-Hydroxybenzaldehyde CID_126 CHEMBL14193 CHEBI:17597 ZINC000000156709 O1738X3Y38 SCHEMBL37193 MolPort-000-871-206 O=Cc1ccc(cc1)O O=Ccccccc6))O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID002214 CID_525032 Heptadec-7-ene 7-heptadecane|heptadec-7-ene CID_525032 SCHEMBL388256 CCCCCCCCCC=CCCCCCC CCCCCCCCCC=CCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-17H2,1-2H3 YIGCKYYSOGYETL-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID002215 CID_5470187 Zerumbone zerumbone|zerumbone|Zerumbone|Zerumbone|zerumbone (2, 6, 9, 9-tetramethyl-2, 6, 10-cycloundecatrien-1-one)|2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one|zerumbone*|Zerumbone CID_5470187 CHEMBL245412 CHEBI:63892 ZINC000028878195 SCHEMBL12831266 MolPort-019-939-283 C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C C/C=C\CCC)C)/C=C/C=O)/C=C/CC\%11)))/C InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ GIHNTRQPEMKFKO-SKTNYSRSSA-N CC1CCCCCCCCCC1 OC1CCCCCCCCCC1 O=C1C=CCCC=CCCC=C1 C/C=C(\C)C;C/C=C/C(=O)/C(C)=C/C IMPPAT3_PHYID002216 CID_12404 1-Eicosanol arachidyl alcohol|eicosan-1-ol|eicosanol|n-1-eicosanol|arachidyl alcohol|eicosanol|Eicosanol|eicosanol|Eicosanol|1-eicosanol|1-Eicosanol CID_12404 CHEMBL451717 CHEBI:75627 ZINC000032840992 1QR1QRA9BU SCHEMBL108302 MolPort-003-928-300 CCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCO InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 BTFJIXJJCSYFAL-UHFFFAOYSA-N CO IMPPAT3_PHYID002217 CID_20928 1-Hexen-3-OL 1-hexen-3-ol|1-hexen-3-ol|hexen-3-ol CID_20928 CHEMBL2270634 CHEBI:173346 Q5O8U05965 SCHEMBL187270 MolPort-003-941-594 CCCC(C=C)O CCCCC=C))O InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 BVOSSZSHBZQJOI-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID002218 CID_7909 Methyl isobutyl ketone methylisobutyl ketone|4-methyl-2-pentanone|4-methylpentan-2-one|methyl isobutyl ketone|methyl isobutylketone|Methyl isobutyl ketone CID_7909 CHEMBL285323 CHEBI:82344 ZINC000001482107 U5T7B88CNP SCHEMBL15458 MolPort-001-789-273 CC(CC(=O)C)C CCCC=O)C)))C InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 NTIZESTWPVYFNL-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002219 CID_12348 Pentyl acetate amyl acetate|amyl-acetate|amyl acetate|pentyl acetate CID_12348 CHEMBL47769 CHEBI:87362 ZINC000001586314 92Q24NH7AS SCHEMBL10663 CCCCCOC(=O)C CCCCCOC=O)C InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 PGMYKACGEOXYJE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002220 CID_117336 Isobornyl benzoate bornyl benzoate CID_117336 SCHEMBL309536 O=C(c1ccccc1)OC1CC2C(C1(C)CC2)(C)C O=Ccccccc6))))))OCCCCC5C)CC5)))C)C InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3 FLOISDYCXINJOB-UHFFFAOYSA-N CC(CC1CC2CCC1C2)C1CCCCC1 OC(OC1CC2CCC1C2)C1CCCCC1 O=C(OC1CC2CCC1C2)c1ccccc1 cC(=O)OC IMPPAT3_PHYID002221 CID_68148 4-Allylphenol 4-allyl-phenol|chavicol|chavicol|Chavicol|chavicol|4-allylphenol|allyl phenol (chavicol)|chavicol-(4-allyl phenol) CID_68148 CHEMBL108862 CHEBI:50158 ZINC000001565456 Q5ER4K6969 SCHEMBL30870 MolPort-006-111-494 C=CCc1ccc(cc1)O C=CCcccccc6))O InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 RGIBXDHONMXTLI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO IMPPAT3_PHYID002222 CID_15560275 (+)-alpha-Gurjunene gurjunene CID_15560275 CHEBI:132832 ZINC000059200504 C[C@H]1CC[C@H]2[C@@H](C3=C(CC[C@@H]13)C)C2(C)C C[C@H]CC[C@H][C@@H]C=CCC[C@@H]%105)))C)))C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m0/s1 SPCXZDDGSGTVAW-HVTMNAMFSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2C(CC1)CCCC1CC21 CC(C)=C(C)C IMPPAT3_PHYID002223 CID_5354125 Benzene, (1-methyl-1-propenyl)-, (E)- α-β-dimethylstyrene|α,β-dimethylstyrene CID_5354125 CHEMBL40948 ZINC000001587695 SCHEMBL395021 C/C=C(/c1ccccc1)\C C/C=C/cccccc6))))))\C InChI=1S/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h3-8H,1-2H3/b9-3+ UGUYQBMBIJFNRM-YCRREMRBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C(C)=C/C IMPPAT3_PHYID002224 CID_523825 4-Allylphenyl acetate chavicol acetate|4-Allylphenyl acetate CID_523825 CHEMBL108937 ZINC000021994919 SCHEMBL797506 C=CCc1ccc(cc1)OC(=O)C C=CCcccccc6))OC=O)C InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3 AXHHVVBUOKYKJO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O IMPPAT3_PHYID002225 CID_91753195 7-epi--Selinene 7-epi-selinene|7-epi-˛-selinene CID_91753195 CC1=CCC[C@@]2([C@@H]1CC(CC2)C(=C)C)C CC=CCC[C@@][C@@H]6CCCC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13?,14-,15+/m1/s1 OZQAPQSEYFAMCY-DMJDIKPUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID002226 CID_14638401 Dihydrogalangal acetate Dihydrogalangal acetate|Dihydrogalangal acetate CID_14638401 CHEMBL181165 5NKX5Z17DY SCHEMBL4242567 CCC(c1ccc(cc1)OC(=O)C)OC(=O)C CCCcccccc6))OC=O)C)))))))OC=O)C InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3 UAWHZODFGAHJCC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;COC(C)=O IMPPAT3_PHYID002227 CID_12312991 Caryophyllenol I caryophyllenol i|caryophyllenol I|Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel- CID_12312991 CHEMBL4065660 C=C1CC[C@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C C=CCC[C@H]O)/C=C\C[C@@H][C@@H]9CC4C)C)))))))/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1 DWUYGFWOANEJRE-GEMYPJNZSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCCC=CCC2CCC12 C=C(C)C;CO;C/C=C(/C)C IMPPAT3_PHYID002228 CID_102326871 (1Z,4Z)-1,5-Bis(4-hydroxyphenyl)-1,4-pentadiene di-(p-hydroxy-cis-styryl)methane CID_102326871 CHEBI:172493 ZINC000222558530 SCHEMBL23728175 Oc1ccc(cc1)/C=C\C/C=C\c1ccc(cc1)O Occcccc6))/C=C\C/C=C\cccccc6))O InChI=1S/C17H16O2/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15/h2-13,18-19H,1H2/b4-2-,5-3- YAICIVXHPPILRT-JVLMNHKTSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCCCCC2CCCCC2)CC1 C(=Cc1ccccc1)CC=Cc1ccccc1 cO;c/C=C\C IMPPAT3_PHYID002229 CID_11254485 Galanganal galanganal CID_11254485 ZINC000015250733 O=C/C(=C/c1ccc(cc1)O)/C/C=C/c1ccc(cc1)O O=C/C=C/cccccc6))O))))))/C/C=C/cccccc6))O InChI=1S/C18H16O3/c19-13-16(12-15-6-10-18(21)11-7-15)3-1-2-14-4-8-17(20)9-5-14/h1-2,4-13,20-21H,3H2/b2-1+,16-12+ JULGSMRIWAOCJV-WQTQKZEZSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCCCCC2CCCCC2)CC1 C(=Cc1ccccc1)CC=Cc1ccccc1 c/C=C(\C)C=O;cO;c/C=C/C IMPPAT3_PHYID002230 CID_11335585 Galanganol b Galanganol B|galanganol b CID_11335585 OC[C@@H]([C@@H](c1ccc(cc1)O)O)C/C=C/c1ccc(cc1)O OC[C@@H][C@@H]cccccc6))O)))))O))C/C=C/cccccc6))O InChI=1S/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2/b2-1+/t15-,18+/m0/s1 HPWAVLBKHKUIQJ-XRYBMZHVSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCCCCC2CCCCC2)CC1 C(=Cc1ccccc1)CCCc1ccccc1 CO;cO;c/C=C/C IMPPAT3_PHYID002231 CID_11177963 Galanganol C galanganol c CID_11177963 Oc1ccc(cc1)[C@@H]1OC[C@@H](C[C@H]1C/C=C/c1ccc(cc1)O)C(c1ccc(cc1)O)O Occcccc6))[C@@H]OC[C@@H]C[C@H]6C/C=C/cccccc6))O))))))))))Ccccccc6))O)))))O InChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26?,27+/m1/s1 JFEPBHGKNWISIN-GBTLIRRBSA-N C1CCC(CCCC2CC(CC3CCCCC3)CCC2C2CCCCC2)CC1 C1CCC(CCCC2CC(CC3CCCCC3)COC2C2CCCCC2)CC1 C(=Cc1ccccc1)CC1CC(Cc2ccccc2)COC1c1ccccc1 cO;COC;c/C=C/C;CO IMPPAT3_PHYID002232 CID_82229 (-)-Fenchone l-fenchone|(-)-fenchone|(-)-Fenchone CID_82229 CHEBI:36612 ZINC000000967570 K6G5Y2Y3Q2 SCHEMBL527930 MolPort-001-793-341 O=C1[C@]2(C)CC[C@H](C1(C)C)C2 O=C[C@]C)CC[C@H]C6C)C))C5 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 LHXDLQBQYFFVNW-OIBJUYFYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID002233 CID_91496 Limonene oxide limonene epoxide|limonene mono-oxide|1,2-limonene epoxide|a limonene oxide|limonene oxide i|limonene oxide ii CID_91496 CHEMBL2268547 CHEBI:16431 SCHEMBL93297 MolPort-002-507-166 CC(=C)C1CCC2(C(C1)O2)C CC=C)CCCCCC6)O3))C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 CCEFMUBVSUDRLG-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)C;CC1OC1(C)C IMPPAT3_PHYID002234 CID_26396 2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl- cnidiol c|2,6,6-trimethyl-2-vinyl-5-hydroxy-tetrahydropyran|2,6,6-trimethyl-2-vinyl-5-hydroxy-tetrahydropyran|epoxylinalol CID_26396 CHEBI:144708 SCHEMBL309187 MolPort-006-120-865 C=CC1(C)CCC(C(O1)(C)C)O C=CCC)CCCCO6)C)C))O InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3 BCTBAGTXFYWYMW-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;C=CC;CO IMPPAT3_PHYID002235 CID_929262 Sclareolide sclareolide|Sclareolide CID_929262 CHEMBL304461 CHEBI:156168 ZINC000000519827 37W4O0O6E6 SCHEMBL83395 MolPort-002-507-502 O=C1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C O=CC[C@H][C@@]O5)C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 IMKJGXCIJJXALX-SHUKQUCYSA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2C(CCC3CCCCC32)O1 O=C1CC2C(CCC3CCCCC32)O1 CC(=O)OC IMPPAT3_PHYID002236 CID_5367548 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)- 4,8,13-duvatriene-1,3-diol|4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)- CID_5367548 C/C/1=C/CC/C(=C\C(O)CC(/C=C\C(CC1)C(C)C)(C)O)/C C/C=C/CC/C=C\CO)CC/C=C\CCC\%14))CC)C)))))C)O)))))/C InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13- RIVKDDXPCFBMOV-KEBCYCLUSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCCC=CCCCC=CCC1 C/C=C(/C)C;CO;C/C=C\C IMPPAT3_PHYID002237 CID_16913 2-Methylisoborneol 2-bornanol|2-methyl isoborneol|2-Methylisoborneol CID_16913 SCHEMBL50282 CC12CCC(C2(C)C)CC1(C)O CCCCCC5C)C))CC6C)O InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3 LFYXNXGVLGKVCJ-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID002238 CID_12492569 trans-Piperitone epoxide trans-piperitone epoxide|trans-Piperitone epoxide CID_12492569 Y4ZF10N3DK CC([C@H]1CC[C@@]2([C@H](C1=O)O2)C)C CC[C@H]CC[C@@][C@H]C6=O))O3))C)))))C InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m1/s1 IAFONZHDZMCORS-FKTZTGRPSA-N CC1CCCC2CC12 OC1CCCC2OC12 O=C1CCCC2OC12 C[C@]1(C)O[C@H]1C(=O)C IMPPAT3_PHYID002239 CID_14109432 Gymnomitrol Gymnomitrol|(1S,2S,6S,7R,11S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-11-ol CID_14109432 ZINC000238769222 C=C1CC[C@@]2([C@H]([C@H]1[C@]1(C)CCC[C@]21C)O)C C=CCC[C@@][C@H][C@H]6[C@]C)CCC[C@]85C)))))))O))C InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1 JKHYQMRSAYOHOA-LXFSFDBISA-N CC1CCC2CC1C1CCCC21 CC1CCC2CC1C1CCCC21 C=C1CCC2CC1C1CCCC21 C=C(C)C;CO IMPPAT3_PHYID002240 CID_136745 2,6-Diethylpyridine 2,6-diethylpyridine CID_136745 ZINC000013282472 SCHEMBL45869 MolPort-009-684-799 CCc1cccc(n1)CC CCcccccn6)CC InChI=1S/C9H13N/c1-3-8-6-5-7-9(4-2)10-8/h5-7H,3-4H2,1-2H3 WHTDCOSHHMXZNE-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID002241 CID_521268 Isolimonene isolimonene CID_521268 SCHEMBL5502133 CC1CCC(C=C1)C(=C)C CCCCCC=C6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3 TWCNAXRPQBLSNO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=CC IMPPAT3_PHYID002242 CID_521302 gamma-Patchoulene gamma-patchoulene|patchoulene, gamma-|γ-patchoulene|gamma-patchoulene|gamma-Patchoulene CID_521302 CC1CCC23C1CC(C3(C)C)CCC2=C CCCCCC5CCC5C)C))CCC7=C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 SLTLKLCDQWGISZ-UHFFFAOYSA-N CC1CCC2CC3CCCC13C2 CC1CCC2CC3CCCC13C2 C=C1CCC2CC3CCCC13C2 C=C(C)C IMPPAT3_PHYID002243 CID_519743 Seychellene seychellen|seychellene|seychellene|Seychellene|Seychellene|seychallene|Seychellene CID_519743 CC1CCC2(C3(C1CC(C2=C)CC3)C)C CCCCCCC6CCC6=C))CC6)))))C))C InChI=1S/C15H24/c1-10-5-7-14(3)11(2)12-6-8-15(14,4)13(10)9-12/h10,12-13H,2,5-9H2,1,3-4H3 QQWUXXGYAQMTAT-UHFFFAOYSA-N CC1C2CCC3C(CCCC13)C2 CC1C2CCC3C(CCCC13)C2 C=C1C2CCC3C(CCCC13)C2 C=C(C)C IMPPAT3_PHYID002244 CID_6427070 trans-Isolongifolanone trans-isolongifolanone|trans-Isolongifolanone|(trans)-isolongifolanone|trans-Isolongifolanone CID_6427070 O=C1CCC([C@]23C1C(C)(C)[C@@H](C3)CC2)(C)C O=CCCC[C@@]C6CC)C)[C@@H]C5)CC6))))))C)C InChI=1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3/t10-,12?,15-/m1/s1 VCOCESNMLNDPLX-KCOKAVLFSA-N CC1CCCC23CCC(CC12)C3 OC1CCCC23CCC(CC12)C3 O=C1CCCC23CCC(CC12)C3 CC(=O)C IMPPAT3_PHYID002245 CID_167519 Khusimol khusenol|khusimol|khusimol|Khusenol|Khusimol|khusimol=khusenol|Khusimol CID_167519 CHEMBL511334 T4N33ECG0W SCHEMBL16982577 OC[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C OC[C@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1 OOYRHNIVDZZGQV-BHPKHCPMSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 CO;C=C(C)C IMPPAT3_PHYID002246 CID_6432025 Labd-14-ene, 8,13-epoxy-, (13S)- manoyl oxide|13-epi-manoyl oxide|Manoyl oxide|Manoyl oxide|mannoyl oxide|Labd-14-ene, 8,13-epoxy-, (13S)- CID_6432025 ZINC000003153996 SCHEMBL3967644 C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 IGGWKHQYMAJOHK-HHUCQEJWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1CCC2C(C1)CCC1OCCCC12 COC;C=CC IMPPAT3_PHYID002247 CAS_100761-20-4 5-Epidihydroyashabushiketol 5-epidihydroyashabushiketol O[C@@H](CC(=O)CCc1ccccc1)CCc1ccccc1 O[C@@H]CC=O)CCcccccc6))))))))))CCcccccc6 InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1 CCNKTMMNRPJQHV-GOSISDBHSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCCCc1ccccc1)CCc1ccccc1 CO;CC(C)=O IMPPAT3_PHYID002248 CAS_1039756-27-8 5-Hydroxy-7-(4'-hydroxyphenyl)1-phenyl-3-heptanone 5-hydroxy-7-(4'-hydroxyphenyl)1-phenyl-3-heptanone O[C@H](CC(=O)CCc1ccccc1)CCc1ccc(cc1)O O[C@H]CC=O)CCcccccc6))))))))))CCcccccc6))O InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2/t19-/m0/s1 UNMNJFPAJOHXMT-IBGZPJMESA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCCCc1ccccc1)CCc1ccccc1 CO;CC(C)=O;cO IMPPAT3_PHYID002249 CID_102134029 1,7-Diphenyl-5-hydroxy-4-benzyl-3-heptanone 5-hydroxy-1,7-diphenylheptan-3-one CID_102134029 OC(C(C(=O)CCc1ccccc1)Cc1ccccc1)CCc1ccccc1 OCCC=O)CCcccccc6)))))))))Ccccccc6))))))))CCcccccc6 InChI=1S/C26H28O2/c27-25(18-16-21-10-4-1-5-11-21)24(20-23-14-8-3-9-15-23)26(28)19-17-22-12-6-2-7-13-22/h1-15,24-25,27H,16-20H2 SEMDIZXPDPRXML-UHFFFAOYSA-N CC(CCC1CCCCC1)C(CCCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)C(CCCC1CCCCC1)CC1CCCCC1 O=C(CCc1ccccc1)C(CCCc1ccccc1)Cc1ccccc1 CO;CC(C)=O IMPPAT3_PHYID002250 CID_44593373 1,7-Diphenyl-6-heptene-3-one 1,7-diphenylhept-4-en-3-one CID_44593373 CHEMBL470676 ZINC000015121922 SCHEMBL11155173 O=C(CCc1ccccc1)CC/C=C/c1ccccc1 O=CCCcccccc6))))))))CC/C=C/cccccc6 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2/b13-7+ VNFWNGSEJXPCSW-NTUHNPAUSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCC=Cc1ccccc1)CCc1ccccc1 CC(C)=O;c/C=C/C IMPPAT3_PHYID002251 CID_5318228 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone 5-hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-phenyl-3-heptanone|5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenylheptan-3-one CID_5318228 CHEMBL1506910 CHEBI:121564 SCHEMBL32090 MolPort-001-741-272 COc1cc(CCC(CC(=O)CCc2ccccc2)O)ccc1O COcccCCCCC=O)CCcccccc6))))))))))O))))ccc6O InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 JHJPDDBIHSFERA-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCCCc1ccccc1)CCc1ccccc1 cOC;CC(C)=O;CO;cO IMPPAT3_PHYID002252 CID_5319430 5-Methoxy-1,7-diphenyl-3-heptanone 5-methoxy-1,7-diphenylheptan-3-one CID_5319430 CHEMBL240485 CHEBI:174142 COC(CC(=O)CCc1ccccc1)CCc1ccccc1 COCCC=O)CCcccccc6))))))))))CCcccccc6 InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3 PVYORFBABSDDNC-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCCCc1ccccc1)CCc1ccccc1 COC;CC(C)=O IMPPAT3_PHYID002253 CID_69757384 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (E)- 1-phenyl-7-(4''-hydroxyphenyl)-hept-4-en-3-one CID_69757384 O=C(CCc1ccccc1)C=CCCc1ccc(cc1)O O=CCCcccccc6))))))))C=CCCcccccc6))O InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2 VPCHZECKYCDVSA-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CCCc1ccccc1)CCc1ccccc1 CC=CC(C)=O;cO IMPPAT3_PHYID002254 CID_5280681 3-O-Methylquercetin 3-methylquercetin|3’-o-methyl-quercetin|quercetin 3-methyl ether|quercetin-3-methyl ether|quercetin-3-methylether|Quercetin 3-methyl ether|quercetin-3-o-methyl ether|Quercetin-3-methyl ether|Quercetin-3-methyl ether|Quercetin-3-o-methyl ether|quercetin 3-me ether|quercetin, 3-methyl ether CID_5280681 CHEMBL163316 CHEBI:16860 ZINC000005998596 7J92C373RH SCHEMBL380558 MolPort-001-740-922 COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 WEPBGSIAWZTEJR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002255 CID_5318039 Hexahydrocurcumin hexahydrocurcumin CID_5318039 CHEMBL479650 CHEBI:81358 SCHEMBL290121 MolPort-001-741-439 COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O COcccCCCCC=O)CCcccccc6)OC)))O)))))))))O))))ccc6O InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 RSAHICAPUYTWHW-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(CCCCc1ccccc1)CCc1ccccc1 cOC;CC(C)=O;cO;CO IMPPAT3_PHYID002256 CID_10106 1,4-Cineole 1-4-cineol|1,4-cineole|1,4-cineole|1_4-cineole|1-4-cineole|1_4-cineol|1,4-cineol|1,4-cineole (in a mixture with a p-menthene isomer, mw_ 138)|1.4-cineole|1:4-cineol|1:4-cineole|1,4-cineole (in a mixture with a p-menthene isomer, mw: 138) CID_10106 CHEMBL2288022 ZINC000002040513 SCHEMBL231925 MolPort-003-928-943 CC(C12CCC(O2)(CC1)C)C CCCCCCO5)CC6))C)))))C InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 RFFOTVCVTJUTAD-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1O2 C1CC2CCC1O2 COC IMPPAT3_PHYID002257 CID_4276 Myristicin myristicin|myristicine|myristicin|Myristicin|Myristicine|miristicin|Myristicin CID_4276 CHEMBL481044 CHEBI:68234 ZINC000000403089 04PD6CT78W SCHEMBL68041 MolPort-003-925-569 C=CCc1cc(OC)c2c(c1)OCO2 C=CCcccOC))ccc6)OCO5 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 BNWJOHGLIBDBOB-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;cOC;c1cOCO1 IMPPAT3_PHYID002258 CID_12294 Butyl hexanoate butyl hexanoate|butyl-hexanoate|butylhexanoate|Butyl hexanoate CID_12294 CHEBI:89561 ZINC000001672954 EBK588Q27T SCHEMBL48779 MolPort-003-959-971 CCCCCC(=O)OCCCC CCCCCC=O)OCCCC InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 RPRPDTXKGSIXMD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002259 CID_22873 Hexyl hexanoate hexyl hexanoate|hexyl-hexanoate|hexylhexanoate|hexanoic acid, hexyl ester CID_22873 CHEMBL3187323 CHEBI:156492 ZINC000001684740 GI6FE1QMW6 SCHEMBL309476 MolPort-001-787-833 CCCCCCOC(=O)CCCCC CCCCCCOC=O)CCCCC InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 NCDCLPBOMHPFCV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002260 CID_61517 4-Phenyl-2-butyl acetate 1-methyl-3-phenylpropyl acetate|phenylpropanol,α-methylacetate|4-Phenyl-2-butyl acetate CID_61517 7BV1134YBV SCHEMBL1532473 CC(OC(=O)C)CCc1ccccc1 CCOC=O)C)))CCcccccc6 InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 IVEWTAOGAGBQGG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID002261 CID_12297 2-Hexanol 2-hexanol|2-hexanol|hexan-2-ol|hexane-2-ol CID_12297 CHEMBL45425 CHEBI:88370 9CDT0V6T4P SCHEMBL15074 MolPort-001-759-238 CCCCC(O)C CCCCCO)C InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 QNVRIHYSUZMSGM-UHFFFAOYSA-N CO IMPPAT3_PHYID002262 CID_10550 Thujyl alcohol thujyl alcohol|thujyl alcohol|thujanol|thujol|isothujol|thujol+|4-Methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol CID_10550 SCHEMBL872814 OC1CC2(C(C1C)C2)C(C)C OCCCCC5C))C3))CC)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3 DZVXRFMREAADPP-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID002263 CID_526762 1,3-p-Menthadien-7-al 1,3-menthadien-7-al|1,3-p-menthadien-7-al|alpha-terpinen-7-al|p-mentha-1,3-dien-7-al|1,3 - p - menthadien -7-al|α-terpinen-7-al|p-mentha-1,3 dien-7-al CID_526762 UT41AAJ8BE SCHEMBL229737 O=CC1=CC=C(CC1)C(C)C O=CC=CC=CCC6))CC)C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3 MKVBITWQDIIUMF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C=O)CC1 IMPPAT3_PHYID002264 CID_82227 (+)-alpha-Pinene (+)-α-pinene CID_82227 CHEMBL1236329 CHEBI:28261 ZINC000000967579 H6CM4TWH1W SCHEMBL156802 MolPort-003-928-859 CC1=CC[C@@H]2C[C@H]1C2(C)C CC=CC[C@@H]C[C@H]6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 GRWFGVWFFZKLTI-RKDXNWHRSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID002265 CID_440968 (-)-alpha-Pinene pinene, alpha, (-)|(−)-α-pinene CID_440968 CHEMBL3109297 CHEBI:28660 ZINC000000967580 JPF3YI7O34 SCHEMBL3341532 MolPort-002-507-223 CC1=CC[C@H]2C[C@@H]1C2(C)C CC=CC[C@H]C[C@@H]6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1 GRWFGVWFFZKLTI-IUCAKERBSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID002266 CID_10290825 (+)-beta-Pinene pinene, beta, (+)|(+)-β-pinene|(+) β-pinene CID_10290825 CHEMBL2269085 CHEBI:50026 ZINC000000967582 IGO73S04D5 SCHEMBL3506800 MolPort-003-939-133 C=C1CC[C@@H]2C[C@H]1C2(C)C C=CCC[C@@H]C[C@H]6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 WTARULDDTDQWMU-RKDXNWHRSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C IMPPAT3_PHYID002267 CID_440967 (-)-beta-Pinene pinene, beta, (-)|(-)-β-pinene|(−)-β-pinene|(-)-beta-Pinene CID_440967 CHEMBL3184774 CHEBI:28359 ZINC000001530385 4MS8VHZ1HJ SCHEMBL1636093 MolPort-002-512-433 C=C1CC[C@H]2C[C@@H]1C2(C)C C=CCC[C@H]C[C@@H]6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 WTARULDDTDQWMU-IUCAKERBSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C IMPPAT3_PHYID002268 CID_2724161 (+)-Terpinen-4-ol (+)-terpinen-4-ol|(+) terpinen-4-ol CID_2724161 ZINC000003861537 HZK34LN80N SCHEMBL5718779 MolPort-003-959-980 CC1=CC[C@](CC1)(O)C(C)C CC=CC[C@]CC6))O)CC)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1 WRYLYDPHFGVWKC-SNVBAGLBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID002269 CID_5325830 (-)-Terpinen-4-ol (-)-terpinen-4-ol|(−)-terpinen-4-ol|(r)-p-menth-1-en-4-ol CID_5325830 CHEMBL2287509 ZINC000004262096 8VI196VS5T SCHEMBL13180470 MolPort-009-756-326 CC1=CC[C@@](CC1)(O)C(C)C CC=CC[C@@]CC6))O)CC)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1 WRYLYDPHFGVWKC-JTQLQIEISA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID002270 CID_232703 Limonene dioxide dipentene oxide|limonene dioxide|limonene diepoxide CID_232703 CHEMBL1880461 M6TUW5WEJ9 SCHEMBL215026 CC1(OC1)C1CCC2(C(C1)O2)C CCOC3))CCCCCC6)O3))C InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3 RBHIUNHSNSQJNG-UHFFFAOYSA-N C1CC1C1CCC2CC2C1 C1CC2OC2CC1C1CO1 C1CC2OC2CC1C1CO1 CC1(C)CO1;CC1OC1(C)C IMPPAT3_PHYID002271 CID_160673 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)- dihydro-5,6-dehydrokawain CID_160673 CHEMBL1946699 CHEBI:157717 SCHEMBL19679894 COc1cc(CCc2ccccc2)oc(=O)c1 COcccCCcccccc6))))))))oc=O)c6 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3 OVXOWIKMOIVICB-UHFFFAOYSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=c1cccc(CCc2ccccc2)o1 cOC;coc;c=O IMPPAT3_PHYID002272 CID_5273621 Desmethoxyyangonin 5,6-dehydrokawain CID_5273621 CHEMBL254218 CHEBI:1995 ZINC000000899562 F2MBQ8QRUN SCHEMBL236641 MolPort-016-638-410 COc1cc(/C=C/c2ccccc2)oc(=O)c1 COccc/C=C/cccccc6))))))))oc=O)c6 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ DKKJNZYHGRUXBS-BQYQJAHWSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=c1cccc(C=Cc2ccccc2)o1 cOC;c/C=C/c;coc;c=O IMPPAT3_PHYID002273 CHEMSPIDER_10202216 Srilankine Srilankine COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1OC)N(C)C[C@@H]4O COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14OC))))))NC)C[C@@H]6O InChI=1S/C20H23NO5/c1-21-9-15(23)12-7-14(22)20(26-4)19-11-8-17(25-3)16(24-2)6-10(11)5-13(21)18(12)19/h6-8,13,15,22-23H,5,9H2,1-4H3/t13-,15-/m0/s1 JOCWWTNEHQHRAA-ZFWWWQNUSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C;CO IMPPAT3_PHYID002274 CID_85473463 picralstonine picralstonine|picralstonine|picralstonine CID_85473463 COC(=O)[C@H]1[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5 COC=O)[C@H][C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9 InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17+,19-,20-/m0/s1 BDXYPHKGNUGUFG-UYIKASJQSA-N CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 COC(C)=O;cN[C@]12CC[C@H](O1)N(C)C2;C/C=C(/C)C IMPPAT3_PHYID002275 CID_101297632 methyl (1R,9R,11S,14Z,15R,17S,19S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate picrinine|Picrinine CID_101297632 ZINC000238771638 COC(=O)[C@H]1[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C\C)c1ccccc1N5 COC=O)[C@H][C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C\C)))))))cccccc6N9 InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3+/t12-,15-,16-,17+,19-,20-/m0/s1 BDXYPHKGNUGUFG-BISQCJCYSA-N CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 COC(C)=O;cN[C@]12CC[C@H](O1)N(C)C2;C/C=C(\C)C IMPPAT3_PHYID002276 CID_5382842 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester quebrachidine|Quebrachidine|vincarine CID_5382842 COC(=O)[C@@]12[C@@H]3C[C@]4([C@@H]2O)[C@@H]([C@H]2N3C/C(=C/C)/C1C2)Nc1c4cccc1 COC=O)[C@][C@@H]C[C@][C@@H]5O))[C@@H][C@H]N6C/C=C/C))/C%10C6))))))Ncc5cccc6 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15-,16-,17+,18-,20+,21+/m0/s1 RLUORQGMBKDXPO-BELZCFSLSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 COC(C)=O;CO;CN(C)C;C/C=C(/C)C;cNC IMPPAT3_PHYID002277 CID_102069292 1-[(12S,13R,18R)-7-[[(12S,13R,18R)-16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone macralstonine|Macralstonine CID_102069292 COc1cc2c(cc1CC1[C@@H]3CC4N([C@H]([C@@H]3COC1(C)O)Cc1c4n(C)c3c1cccc3)C)c1c(n2C)C2C[C@@H]3[C@H]([C@H](C1)N2C)COC=C3C(=O)C COcccccc6CC[C@@H]CCN[C@H][C@@H]6COC%10C)O)))))Ccc6nC)cc5cccc6)))))))))))C)))))))))ccn5C))CC[C@@H][C@H][C@H]C8)N6C)))COC=C6C=O)C InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33?,35-,36-,38?,39?,43?/m0/s1 JGXFRVOHTXTCCH-BKNHQHATSA-N C1CCC2C(C1)CC1CC2CC2C3CC(CC4CCCC5C6CC(CC45)C4CC5CCCCC5C4C6)CCC3CC12 C1CCC2C(C1)NC1C3CC4C(CC5CCC6NC7C8CC9CCOCC9C(CC7C6C5)N8)COCC4C(CC21)N3 C1=CC2CC3NC(Cc4c3[nH]c3ccc(CC5COCC6C7Cc8c([nH]c9ccccc89)C(CC56)N7)cc43)C2CO1 cOC;cn(C)c;CN(C)C;COC=C(C(C)=O)C;COC(C)(O)C IMPPAT3_PHYID002278 CID_11131571 Talcarpine talcarpine|Talcarpine CID_11131571 CHEMBL2332140 ZINC000038287545 O=C[C@@H]1[C@H](C)OC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1n(C)c1c2cccc1)C O=C[C@@H][C@H]C)OC[C@@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6)))))))))))C InChI=1S/C21H26N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,10,12,14,16-17,19-20H,8-9,11H2,1-3H3/t12-,14-,16+,17+,19-,20-/m0/s1 NTXSRNQQLHZNTH-YONURWJNSA-N C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 CC=O;COC;CN(C)C;cn(C)c IMPPAT3_PHYID002279 CID_101286292 methyl (9S,12S,13Z,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate vincamajine CID_101286292 COC(=O)[C@@]12[C@@H]3CC4([C@@H]2O)c2ccccc2N([C@@H]4C2N3C/C(=C\C)/[C@@H]1C2)C COC=O)[C@][C@@H]CC[C@@H]5O))cccccc6N[C@@H]9CN%13C/C=C\C))/[C@@H]%17C6)))))))C InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+/t14-,16?,17-,18+,19-,21?,22+/m0/s1 DOUQNGAJTIRQPP-IMDPRPAXSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 COC(C)=O;CO;cN(C)C;CN(C)C;C/C=C(\C)C IMPPAT3_PHYID002280 CID_101967169 Vincorine vincorine|Vincorine CID_101967169 COC(=O)[C@@H]1[C@H]2CCC34[C@@]1(CCN3C/C/2=C\C)c1cc(OC)ccc1N4C COC=O)[C@@H][C@H]CCC[C@@]6CCN5C/C/%10=C\C)))))))cccOC))ccc6N9C InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5+/t16-,19-,21-,22?/m0/s1 LEWDAIUYDSBFND-PQXUHRRKSA-N CC1CC2CCC34CC1CCC23CC1CCCCC14 CC1CN2CCC34CC1CCC23NC1CCCCC14 C=C1CN2CCC34CC1CCC23Nc1ccccc14 COC(C)=O;cN(C)C(C)(C)N(C)C;C/C=C(\C)C;cOC IMPPAT3_PHYID002281 CID_1038238 N-[3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide alstonerine CID_1038238 CSc1ccc(cc1)C=C(C(=O)N1CCN(CC1)C)NC(=O)c1ccccc1 CScccccc6))C=CC=O)NCCNCC6))C))))))NC=O)cccccc6 InChI=1S/C22H25N3O2S/c1-24-12-14-25(15-13-24)22(27)20(16-17-8-10-19(28-2)11-9-17)23-21(26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,26) ILGFAGCIZCYDBW-UHFFFAOYSA-N CC(CC(CC1CCCCC1)C(C)C1CCCCC1)C1CCCCC1 OC(NC(CC1CCCCC1)C(O)N1CCNCC1)C1CCCCC1 O=C(NC(=Cc1ccccc1)C(=O)N1CCNCC1)c1ccccc1 cSC;cC=C(NC(c)=O)C(=O)N(C)C;CN(C)C IMPPAT3_PHYID002282 CID_14191522 Alstonisine alstonisine CID_14191522 CHEMBL592449 ZINC000034245510 SCHEMBL21832078 CC(=O)C1=COC[C@@H]2[C@H]1C[C@@H]1N[C@H]2C[C@@]21c1ccccc1N(C2=O)C CC=O)C=COC[C@@H][C@H]6C[C@@H]N[C@H]6C[C@]5cccccc6NC9=O))C InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1 JUWMPKQYUSKQSY-KWJBKDRPSA-N CC1CC2CCCCC2C12CC1CC2CC2CCCCC21 OC1NC2CCCCC2C12CC1NC2CC2CCOCC21 O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21 COC=C(C(C)=O)C;CNC;cN(C)C(=O)C IMPPAT3_PHYID002283 CID_100949563 Alstophylline alstophylline CID_100949563 COc1ccc2c(c1)n(C)c1c2C[C@@H]2N(C1C[C@@H]1[C@H]2COC=C1C(=O)C)C COcccccc6)nC)cc5C[C@@H]NC6C[C@@H][C@H]6COC=C6C=O)C))))))))))C InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21?/m0/s1 XFPCHWBAIJUKFN-JQBZYZAUSA-N C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 C1=CC2CC3NC(Cc4c3[nH]c3ccccc43)C2CO1 cOC;cn(C)c;CN(C)C;COC=C(C(C)=O)C IMPPAT3_PHYID002284 CID_3058605 beta-Yohimbine beta-yohimbine|β-yohimbine CID_3058605 CHEMBL2079555 ZINC000008681447 3O5A4HTP2B SCHEMBL564078 MolPort-006-111-565 COC(=O)[C@H]1[C@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@H][C@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1 BLGXFZZNTVWLAY-MQPLHJKPSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID002285 CID_101548614 Cathafoline cathafoline CID_101548614 ZINC000238740564 COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H]4[C@@]1(CCN3C/C/2=C/C)c1ccccc1N4 COC=O)[C@@H][C@H]C[C@H][C@H][C@@]6CCN6C/C/%10=C/C)))))))cccccc6N9 InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-18,21H,8-11H2,1-2H3/b12-3-/t13?,16-,17-,18-,20?/m0/s1 UBWVEGSADBOAEC-TZZZHGQUSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3Nc1ccccc14 COC(C)=O;CN(C)C;C/C=C(/C)C;cNC IMPPAT3_PHYID002286 CHEMSPIDER_16738113 Macroxine Macroxine C[C@@H](C[C@H]1C[C@H]2N3[C@@H]([C@H]1COC3)C[C@@]12c2ccccc2N(C1=O)C)O C[C@@H]C[C@H]C[C@H]N[C@@H][C@H]6COC6))))C[C@]5cccccc6NC9=O))C))))))))))))))))O InChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12-,13-,14-,17+,18+,20-/m0/s1 IEZFIXTXFGQQGQ-SPNCAKCLSA-N CC1CC2CCCCC2C12CC1C3CCCC1C2CC3 OC1NC2CCCCC2C12CC1C3CCC2N1COC3 O=C1Nc2ccccc2C12CC1C3CCC2N1COC3 COCN(C)C;cN(C)C(=O)C;CO IMPPAT3_PHYID002287 CID_6442563 Alstopicralamine Quaternine|alstopicralamine CID_6442563 COC(=O)C1[C@@H]2CC3C45C1(C[C@@H](O4)N3C/C/2=C/C)c1cc(OC)c(cc1N5C)OC COC=O)C[C@@H]CCCC6C[C@@H]O5)N6C/C/%10=C/C)))))))cccOC))ccc6N9C))))OC InChI=1S/C23H28N2O5/c1-6-12-11-25-18-7-13(12)20(21(26)29-5)22-10-19(25)30-23(18,22)24(2)15-9-17(28-4)16(27-3)8-14(15)22/h6,8-9,13,18-20H,7,10-11H2,1-5H3/b12-6-/t13-,18?,19-,20?,22?,23?/m1/s1 IMTNXQPCOHYKEO-ISSULDDSSA-N CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 COC(C)=O;cN(C)C12CC[C@@H](O1)N(C)C2;C/C=C(/C)C;cOC IMPPAT3_PHYID002288 CID_6444325 methyl (10S,12R,13E,18S)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate strictamine|vincamidine|Strictamine CID_6444325 COC(=O)[C@H]1[C@H]2C[C@H]3C4=Nc5c(C14CCN3C/C/2=C/C)cccc5 COC=O)[C@H][C@H]C[C@H]C=NccC95CCN9C/C/%13=C/C))))))))cccc6 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13?,16-,17+,20?/m0/s1 LITYYRLWHAQJQS-PVNAXRQKSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 COC(C)=O;cN=C(C)C;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID002289 CID_8969 Yohimbine yohimbine|Yohimbine|yihimbine|yohimibine CID_8969 CHEMBL15245 CHEBI:10093 ZINC000003860825 2Y49VWD90Q SCHEMBL33954 MolPort-001-794-653 COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 BLGXFZZNTVWLAY-SCYLSFHTSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID002290 CID_5477999 Cabucraline cabucraline CID_5477999 COC(=O)C1C2CC3C4C1(CCN3C/C/2=C\C)c1ccc(cc1N4C)OC COC=O)CCCCCC6CCN6C/C/%10=C\C)))))))cccccc6N9C))))OC InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-7-6-14(26-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+ YNZQTHCMRFWODK-WLRTZDKTSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3Nc1ccccc14 COC(C)=O;CN(C)C;C/C=C(/C)C;cN(C)C;cOC IMPPAT3_PHYID002291 CID_15287083 Nb-Demethylalstophylline Oxindole nb-demethylalstophylline oxindole CID_15287083 CHEMBL2332142 ZINC000095586733 COc1ccc2c(c1)N(C)C(=O)[C@]12C[C@@H]2N[C@H]1C[C@@H]1[C@H]2COC=C1C(=O)C COcccccc6)NC)C=O)[C@@]5C[C@@H]N[C@H]5C[C@@H][C@H]6COC=C6C=O)C InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1 SIRGNISPBNTBGI-WSPVJSELSA-N CC1CC2CCCCC2C12CC1CC2CC2CCCCC21 OC1NC2CCCCC2C12CC1NC2CC2CCOCC21 O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21 cOC;cN(C)C(=O)C;CNC;COC=C(C(C)=O)C IMPPAT3_PHYID002292 CID_5476353 Villalstonine villalstonine CID_5476353 COC(=O)C1C2CC3C45N1c1ccccc1C5(CCN3C/C/2=C\C)CC1C(O4)(C)OCC2C1CC1N(C2Cc2c1n(C)c1c2cccc1)C COC=O)CCCCCN6cccccc6C9CCN%13C/C/%17=C\C)))))))CCCO%13)C)OCCC6CCNC6Ccc6nC)cc5cccc6)))))))))))C InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+ XXNYZYBYNFRERU-TXNBCWFRSA-N CC1CC2CCC34CC5C(CCC6C7CC(CC65)C5CC6CCCCC6C5C7)CC35C2CC1CC5C1CCCCC14 CC1CN2CCC34CC5C(OCC6C7CC8C9CCCCC9NC8C(CC65)N7)OC35C2CC1CN5C1CCCCC14 C=C1CN2CCC34CC5C(OCC6C7Cc8c([nH]c9ccccc89)C(CC65)N7)OC35C2CC1CN5c1ccccc14 COC(C)=O;CN(C)C;cn(C)c;cN(C)C(C)(C)OC(C)(C)OC;C/C=C(/C)C IMPPAT3_PHYID002293 CID_5472477 Macrocarpamine macrocarpamine CID_5472477 CHEMBL1979029 ZINC000082175034 COC(=O)[C@@H]1[C@H]2C[C@H]3[C@]4(N1c1ccccc1[C@H]4CCN3C/C/2=C/C)/C=C/C1=COC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1n(C)c1c2cccc1)C COC=O)[C@@H][C@H]C[C@H][C@]N6cccccc6[C@H]9CCN%13C/C/%17=C/C)))))))))))))))/C=C/C=COC[C@@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6)))))))))))C InChI=1S/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(27)45-39(40(46)47-4)29(24)20-37(44)41(32,45)16-14-25-22-48-23-31-28(25)18-36-38-30(19-35(31)42(36)2)26-10-6-8-12-33(26)43(38)3/h5-14,16,22,28-29,31-32,35-37,39H,15,17-21,23H2,1-4H3/b16-14+,24-5-/t28-,29-,31+,32+,35-,36-,37-,39-,41-/m0/s1 NOKYQXVIWFQLED-HXCLOJFDSA-N CC1CC2CCC3C4CCCCC4C4CC1CC2C34CCC1CCCC2C3CC(CC12)C1CC2CCCCC2C1C3 CC1CN2CCC3C4CCCCC4N4CC1CC2C34CCC1COCC2C3CC4C5CCCCC5NC4C(CC12)N3 C=C1CN2CCC3c4ccccc4N4CC1CC2C34C=CC1=COCC2C3Cc4c([nH]c5ccccc45)C(CC12)N3 COC(C)=O;CN(C)C;cn(C)c;cN(C)C;C/C=C(/C)C;COC=C(/C=C/C)C IMPPAT3_PHYID002294 CID_6325075 [(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol affinisine CID_6325075 CHEBI:2503 MolPort-044-754-108 C/C=C\1/CN2[C@@H]3C([C@H]1C[C@H]2c1c(C3)c2c(n1C)cccc2)CO C/C=C/CN[C@@H]C[C@H]/6C[C@H]6ccC8)ccn5C))cccc6)))))))))))CO InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1 UVWQYWHKTZABSO-FZGOZLGSSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;cn(C)c;CO IMPPAT3_PHYID002295 CID_5385014 Pleiocarpamine pleiocarpamine|Pleiocarpamine CID_5385014 CHEMBL3338254 CHEBI:141939 COC(=O)[C@@H]1[C@H]2C[C@H]3c4n1c1ccccc1c4CCN3C/C/2=C/C COC=O)[C@@H][C@H]C[C@H]cn6cccccc6c9CCN%13C/C/%17=C/C InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 NTMOAQDHNZYZMZ-QWCNWJGKSA-N CC1CC2CCC3C4CCCCC4C4CC1CC2C34 CC1CN2CCC3C4CCCCC4N4CC1CC2C34 C=C1CN2CCc3c4n(c5ccccc35)CC1CC42 COC(C)=O;cn(c)C;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID002296 CID_10045636 Echitamine chloride echitamine chloride CID_10045636 COC(=O)C1(CO)C2CC(C34C1(CC[N+]4(C/C/2=C\C)C)c1ccccc1N3)O COC=O)CCO))CCCCC6CC[N+]5C/C/%10=C\C))))C))))cccccc6N9)))))))))O InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4+ AFJPGVUCVDCFPM-LNKIKWGQSA-N CC1CC2CCC34CC1CCC23CC1CCCCC14 CC1CN2CCC34CC1CCC23NC1CCCCC14 C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14 COC(C)=O;CO;cNC(C)(C)[N+](C)(C)C;C/C=C(/C)C IMPPAT3_PHYID002297 CID_11953926 Echitamine echitamine CID_11953926 CHEBI:4751 COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N@+]4(C/C/2=C/C)C)c1ccccc1N3)O COC=O)CCO))[C@H]C[C@@H][C@@][C@@]6CC[N@+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24?/m0/s1 AFJPGVUCVDCFPM-NOSKJILUSA-N CC1CC2CCC34CC1CCC23CC1CCCCC14 CC1CN2CCC34CC1CCC23NC1CCCCC14 C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14 COC(C)=O;CO;cN[C@@](C)(C)[N@@+](C)(C)C;C/C=C(/C)C IMPPAT3_PHYID002298 CID_190982 Echitamidin echitamidine CID_190982 COC(=O)C1=C2Nc3c(C42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3 COC=O)C=CNccC5[C@@H]C[C@H]9[C@@H]CN6CC9))))[C@@H]O)C)))))))cccc6 InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20?/m0/s1 DWLJVOJBWLYMJO-CZGIKHJPSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C;CO IMPPAT3_PHYID002299 CID_5770 Reserpine reserpine CID_5770 CHEMBL772 CHEBI:28487 ZINC000003938746 8B1QWR724A SCHEMBL2589 MolPort-000-881-944 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OC)))OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 QEVHRUUCFGRFIF-MDEJGZGSSA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 cOC;c[nH]c;CN(C)C;COC(C)=O;COC;cC(=O)OC IMPPAT3_PHYID002300 CID_3000633 Echitamine, hydrochloride echitamine hydrochloride CID_3000633 CO/C=C(/C1CC2N(CC1CC)CCC12C(=O)Nc2c1cccc2)\C(=O)OC.Cl CO/C=C/CCCNCC6CC))))CCC5C=O)Ncc5cccc6)))))))))))))))\C=O)OC.Cl InChI=1S/C22H28N2O4.ClH/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3;/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26);1H/b16-13-; YZEHFWIJWUTTOF-UNVLYCKESA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(/C)C(=O)OC;CN(C)C;cNC(=O)C;Cl IMPPAT3_PHYID002301 CID_433154 Substance B substance b CID_433154 O=COC1C(OC(=O)C(C(CC)C)O)C2(C)C(CC3C2(C(=C)C1C1(C)C(OC(=O)C)CC(=O)OC2(C1CC(=O)OC2)C)O3)c1ccoc1 O=COCCOC=O)CCCC))C))O))))CC)CCCC5C=C)C9CC)COC=O)C)))CC=O)OCC7CC=O)OC6)))))C)))))))))O3))))cccoc5 InChI=1S/C35H44O13/c1-8-17(2)28(40)31(41)46-30-29(44-16-36)27(18(3)35-24(47-35)11-21(34(30,35)7)20-9-10-42-14-20)33(6)22-12-25(38)43-15-32(22,5)48-26(39)13-23(33)45-19(4)37/h9-10,14,16-17,21-24,27-30,40H,3,8,11-13,15H2,1-2,4-7H3 OMOVVBIIQSXZSZ-UHFFFAOYSA-N CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)C2CC(C)CCC2C1 CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC3OC312 C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C(c3ccoc3)CC3OC132 COC=O;COC(C)=O;CO;C=C(C)C1(C)OC1C;COC(=O)C;coc IMPPAT3_PHYID002302 CID_46229103 Picralinal picralinal|Picralinal CID_46229103 CHEMBL590273 ZINC000045338460 COC(=O)[C@]1(C=O)[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5 COC=O)[C@]C=O))[C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9 InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1 RHBAENOZUZWALZ-GGZNVOGHSA-N CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 COC(C)=O;CC=O;cN[C@]12CC[C@H](O1)N(C)C2;C/C=C(/C)C IMPPAT3_PHYID002303 CID_90479136 Akuammine, 10-deoxy- pseudoakuammigine|pseudo-akuammigine|psi-akuammigine|ψ-akuammigine CID_90479136 ZINC000033985290 674R7808HC COC(=O)[C@]12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@H]1/C(=C\C)/C2)c1ccccc1N4C COC=O)[C@@]CO[C@@][C@@]5CCN[C@H]6C[C@H]%11/C=C\C))/C6))))))))cccccc6N9C InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18-,20-,21-,22+/m0/s1 HAGBWVNSVWLTKY-ZFWLQQAWSA-N CC1CC2CCC34C5CCCCC5CC35CCC4C1CC25 CC1CN2CCC34C5CCCCC5NC35OCC4C1CC25 C=C1CN2CCC34c5ccccc5NC35OCC4C1CC25 COC(C)=O;cN(C)[C@@](C)(C)OC;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID002304 CID_72340 Tetrahydroalstonine tetrahydroalstonine|Tetrahydroalstonine|tatrahydroalstonine CID_72340 CHEMBL498734 CHEBI:9479 ZINC000053147420 SCHEMBL564502 MolPort-003-894-753 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 GRTOGORTSDXSFK-DLLGKBFGSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID002305 CID_13783720 Tubotaiwine tubotaiwine|Tubotaiwine CID_13783720 CHEMBL508920 CHEBI:70515 ZINC000034154543 SCHEMBL6239856 MolPort-039-338-395 COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@H]([C@@H]1CCN2CC4)CC)cccc3 COC=O)C=CNcc[C@@]5[C@H][C@H][C@@H]9CCN6CC9))))))CC)))))cccc6 InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1 RLAKWLFUMAABBE-STJTYLQHSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C IMPPAT3_PHYID002306 CID_50900051 Scholaricine scholaricine|Scholaricine CID_50900051 CHEMBL1651108 CHEBI:70516 ZINC000066100114 MolPort-035-705-634 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3O COC=O)C=CNcc[C@]5[C@@H]C[C@H]9[C@@H]CN6CC9))))[C@@H]O)C)))))))cccc6O InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1 GNCUCBQZLQLSOF-IGWMUPSQSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C;CO;cO IMPPAT3_PHYID002307 CID_101589338 17-O-Acetylechitamine 17-o-acetylechitamine|17-o-acetyl-echitamine CID_101589338 COC(=O)[C@]1(COC(=O)C)[C@H]2CC(C34[C@@]1(CC[N+]4(C/C/2=C/C)C)c1ccccc1N3)O COC=O)[C@]COC=O)C))))[C@H]CCC[C@@]6CC[N+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O InChI=1S/C24H31N2O5/c1-5-16-13-26(3)11-10-23-17-8-6-7-9-19(17)25-24(23,26)20(28)12-18(16)22(23,21(29)30-4)14-31-15(2)27/h5-9,18,20,25,28H,10-14H2,1-4H3/q+1/b16-5-/t18-,20?,22-,23-,24?,26?/m0/s1 BDGDVRSRRTXNLI-BFQFSCTLSA-N CC1CC2CCC34CC1CCC23CC1CCCCC14 CC1CN2CCC34CC1CCC23NC1CCCCC14 C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14 COC(C)=O;cNC(C)(C)[N+](C)(C)C;C/C=C(/C)C;CO IMPPAT3_PHYID002308 CID_101587171 19-Epischolaricine Epischolaricine, 19-|19-epischolaricine|19-epi-scholaricine CID_101587171 COC(=O)C1=C2Nc3c(C42[C@@H]2C[C@H]1[C@H](CN2CC4)[C@H](O)C)cccc3O COC=O)C=CNccC5[C@@H]C[C@H]9[C@H]CN6CC9))))[C@H]O)C)))))))cccc6O InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11+,12-,15+,20?/m1/s1 GNCUCBQZLQLSOF-GFCAGFEPSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C;CO;cO IMPPAT3_PHYID002309 CID_11969856 Methyl (1r,9r,10s,13z,14r)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate|alschomine|alschomine CID_11969856 CO[C@H]1OC23C(C1)(C(C(=O)OC)C1CC3[N+](=C/C/1=C\C)[O-])c1c(N2)cccc1 CO[C@H]OCCC5)CC=O)OC)))CCC6[N+]=C/C/6=C\C))))[O-]))))))ccN5)cccc6 InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4+/t13?,16?,17-,18?,20?,21?/m0/s1 WHAYYXYTINYKPT-XWEYRWPWSA-N CC1CCC2CC1CC13CCCC21CC1CCCCC13 CC1CNC2CC1CC13CCOC21NC1CCCCC13 C=C1C=[NH+]C2CC1CC13CCOC21Nc1ccccc13 cNC1(C)CC[C@@H](OC)O1;COC(C)=O;C/C=C(/C)C=[N+]([O-])C IMPPAT3_PHYID002310 CID_14706138 Lagunamine lagunamine|Lagunamine CID_14706138 ZINC000238780466 COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@H]([C@@H]1CCN2CC4)[C@@H](O)C)cccc3 COC=O)C=CNcc[C@@]5[C@H][C@H][C@@H]9CCN6CC9))))))[C@@H]O)C)))))cccc6 InChI=1S/C20H24N2O3/c1-11(23)15-12-7-9-22-10-8-20(18(15)22)13-5-3-4-6-14(13)21-17(20)16(12)19(24)25-2/h3-6,11-12,15,18,21,23H,7-10H2,1-2H3/t11-,12-,15-,18+,20+/m0/s1 ZRLPIWDSOJCSDR-ADQWLHOYSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C;CO IMPPAT3_PHYID002311 CID_101589339 Losbanine losbanine|Losbanine|6,7-seco-6-norangustilobine B(losbanine)|6,7-seco-6-norangustilobine B(losbanine) CID_101589339 OC(=O)[C@]1(COCC=C2[C@@H]1CCNC2)c1cc2c([nH]1)cccc2 OC=O)[C@]COCC=C[C@@H]7CCNC6))))))))))cccc[nH]5)cccc6 InChI=1S/C18H20N2O3/c21-17(22)18(16-9-12-3-1-2-4-15(12)20-16)11-23-8-6-13-10-19-7-5-14(13)18/h1-4,6,9,14,19-20H,5,7-8,10-11H2,(H,21,22)/t14-,18-/m0/s1 NCJBMKOLGAKGTI-KSSFIOAISA-N C1CCC2CC(C3CCCCC4CCCCC43)CC2C1 C1CCC2NC(C3COCCC4CNCCC43)CC2C1 C1=C2CNCCC2C(c2cc3ccccc3[nH]2)COC1 CC(=O)O;COC;CC=C(C)C;CNC;c[nH]c IMPPAT3_PHYID002312 CID_13783712 19,20-(E)-Vallesamine vallesamine|Vallesamine CID_13783712 ZINC000014827320 MolPort-039-338-177 C/C=C\1/CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2 C/C=C/CNCC[C@@H]/6[C@]CO))C=O)OC)))ccC8)cc[nH]5)cccc6 InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1 JZKSIYFJGCTTET-WBUQUAQWSA-N CC1CC2CCC1CC1CC3CCCCC3C1C2 CC1CN2CCC1CC1NC3CCCCC3C1C2 C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 C/C=C(/C)C;CN(C)C;CO;COC(C)=O;c[nH]c IMPPAT3_PHYID002313 CID_441976 Akuammicine akuammicine|akuammicine CID_441976 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1C(=CC)CN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H]C[C@H]9C=CC))CN6CC9)))))))))cccc6 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/t13-,16-,20+/m0/s1 AGZMFTKKLPHOMT-ZSOFBXJNSA-N CC1CC2CCC34C(CC1CC23)CC1CCCCC14 CC1CN2CCC34C(CC1CC23)NC1CCCCC14 C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14 cNC(=C(C(=O)OC)C)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID002314 CID_1268096 Akuammigine akuammigine|akuammigine CID_1268096 CHEMBL122404 CHEBI:141878 ZINC000053174616 1E21YYE0UM SCHEMBL563799 MolPort-039-052-713 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1 GRTOGORTSDXSFK-BMYCAMMWSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID002315 CID_101324838 methyl (1R,10S,12R,13E,17S,18R,19R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate nareline|Nareline CID_101324838 COC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5c([C@@]14[C@@H]1C(/C/2=C/C)N3O[C@@H]1O)cccc5 COC=O)[C@@H][C@H]C[C@H]C=Ncc[C@@]95[C@@H]C/C/%11=C/C)))N9O[C@@H]5O)))))))cccc6 InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13-,14-,15+,16?,19-,20-/m0/s1 RTKCXWGAPBPXSB-QXMSMGTMSA-N CC1C2CC3C4CCC(C14)C1(C2)C2CCCCC2CC31 CC1C2CC3C4NC5CCCCC5C4(C2)C2CON3C12 C=C1C2CC3C4=Nc5ccccc5C4(C2)C2CON3C12 COC(C)=O;cN=C(C)C;C/C=C(/C)C;CN1CC[C@@H](O)O1 IMPPAT3_PHYID002316 CID_186702 4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol p-menthane-1,2,8-triol CID_186702 CHEBI:171752 OC1CC(CCC1(C)O)C(O)(C)C OCCCCCC6C)O))))CO)C)C InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3 KANCZQSRUGHECB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID002317 CID_131636670 Picraline picraline CID_131636670 CHEBI:141938 ZINC000238766954 COC(=O)[C@]1(COC(=O)C)[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5 COC=O)[C@]COC=O)C))))[C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9 InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18-,19-,21-,22-,23-/m0/s1 DXTJMQCRVFWNBD-FTHDSKJGSA-N CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 COC(C)=O;cN[C@]12CC[C@H](O1)N(C)C2;C/C=C(/C)C IMPPAT3_PHYID002318 CID_7947 Mesitylene mesitylene|mesitilene|1,3,5-trimethyl benzene|1,3,5-trimethyl-benzene|1,3,5-trimethylbenzene CID_7947 CHEMBL1797281 CHEBI:34833 ZINC000001699890 887L18KQ6X SCHEMBL26115 MolPort-001-757-274 Cc1cc(C)cc(c1)C CcccC)ccc6)C InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 AUHZEENZYGFFBQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID002319 CID_6427501 Linalool oxide acetate (pyranoid) trans-linalol oxide (pyranoid)|trans-linalol oxide (pyranoide)|trans-linalool oxide acetate|trans-linalool oxide (pyranoid)|trans linalool oxide acetate(pyranoid)|trans-linalool oxide acetate (pyranoid) CID_6427501 C=C[C@@]1(C)CC[C@@H](C(O1)(C)C)OC(=O)C C=C[C@@]C)CC[C@@H]CO6)C)C))OC=O)C InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12-/m0/s1 IRWLDXUJBJPFNV-JQWIXIFHSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;COC;CC(=O)OC IMPPAT3_PHYID002320 CID_4133 Methyl salicylate methyl salicylate|methyl-salicylate|methyl salicylate|Methyl salicylate|Methyl salicylate|methylsalicylate|betula|me-salicylate|methyl 2-hydroxyl-benzoate|methyl salicylate*|methyl salicylatea|methyl salicylicate|Methyl Salicylate CID_4133 CHEMBL108545 CHEBI:31832 ZINC000000000490 LAV5U5022Y SCHEMBL5312 MolPort-001-783-865 COC(=O)c1ccccc1O COC=O)cccccc6O InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 OSWPMRLSEDHDFF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID002321 CID_8365 Ethyl salicylate ethyl salicylate|ethyl salicylate|Ethyl salicylate|ethylsalicylate|ethylsalicylate|Ethyl salicylate CID_8365 CHEMBL2251610 CHEBI:88839 ZINC000000157490 555U6TZ2MV SCHEMBL39622 MolPort-001-783-866 CCOC(=O)c1ccccc1O CCOC=O)cccccc6O InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 GYCKQBWUSACYIF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID002322 CID_15558574 Akuammidine akuammidine|akuammidine|Akuammidine(rhazine)|Akuammidine(rhazine) CID_15558574 ZINC000056871287 R0Q989C5D1 C/C=C\1/CN2[C@H]3C[C@@H]1[C@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC C/C=C/CN[C@H]C[C@@H]/6[C@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-/m0/s1 RCEFXZXHYFOPIE-GJZACXSBSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;c[nH]c;CO;COC(C)=O IMPPAT3_PHYID002323 CID_7424 3,5-Dihydroxybenzoic acid 3,5-dihydroxybenzoic acid|alpha resorcylic acid|alpha-resorcylic-acid|alpha-resorcylic acid|α-resorcyclic acid|α-resorcylic|α-resorcylic acid CID_7424 CHEMBL95308 CHEBI:39912 ZINC000000388546 2WC5LMO6L1 SCHEMBL28106 MolPort-001-759-970 Oc1cc(O)cc(c1)C(=O)O OcccO)ccc6)C=O)O InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID002324 CID_13891905 angustilobine B, (rac)- angustilobine b|angustilobine B CID_13891905 CHEBI:70511 COC(=O)C12COCC=C3C1CCN(C3)Cc1c2[nH]c2c1cccc2 COC=O)CCOCC=CC7CCNC6)Ccc%13[nH]cc5cccc6 InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3 IFPNVCKONQNHIZ-UHFFFAOYSA-N C1CCC2C3CCC(CC3C1)CC1C3CCCCC3CC21 C1CCC2C(C1)NC1C3COCCC4CN(CCC43)CC21 C1=C2CN3CCC2C(COC1)c1[nH]c2ccccc2c1C3 COC(C)=O;COC;CC=C(C)C;CN(C)C;c[nH]c IMPPAT3_PHYID002325 CID_129317087 methyl (12S,13R,14Z)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate 19,20-E-vallesamine|19,20-e-vallesamine CID_129317087 C/C=C/1\CN2CC[C@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2 C/C=C\CNCC[C@H]\6[C@]CO))C=O)OC)))ccC8)cc[nH]5)cccc6 InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3+/t16-,20+/m1/s1 JZKSIYFJGCTTET-WQPQUKQQSA-N CC1CC2CCC1CC1CC3CCCCC3C1C2 CC1CN2CCC1CC1NC3CCCCC3C1C2 C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 C/C=C(\C)C;CN(C)C;CO;COC(C)=O;c[nH]c IMPPAT3_PHYID002326 CID_23650 Echitovenidine echitovenidine|Echitovenidine CID_23650 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)C(OC(=O)C=C(C)C)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))COC=O)C=CC)C)))))C)))))cccc6 InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1 JJCJKGZUGDPHMN-RURBMAKNSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C;COC(=O)C=C(C)C IMPPAT3_PHYID002327 CID_94255 Vincadifformine vincadifformine CID_94255 CHEMBL251690 CHEBI:70507 ZINC000000525687 SCHEMBL4660755 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCCN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))CCCN6CC9)))))))))cccc6 InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1 GIGFIWJRTMBSRP-ACRUOGEOSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C IMPPAT3_PHYID002328 CID_199742 Alstovenine alstovenine CID_199742 ZINC000005640664 COC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2c(OC)ccc1 COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cOC))ccc6 InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16+,17-,20+/m1/s1 WMMZYEBFJWWUJX-IFBQROQASA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID002329 CID_160525 Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)- kopsinine|Kopsinine CID_160525 COC(=O)[C@@H]1C[C@@]23CCCN4C3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4 COC=O)[C@@H]C[C@]CCCNC6[C@@][C@]%10CC%10))Ncc5cccc6))))))))CC5 InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1 IYLRRIUNGGQRTN-GKCDKPGPSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)CC3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)CC3 c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)CC3 COC(C)=O;CN(C)C;cNC IMPPAT3_PHYID002330 CID_73061 Venenatine venenatine|Venenatine CID_73061 ZINC000005734226 COC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2c(OC)ccc1 COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cOC))ccc6 InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1 WMMZYEBFJWWUJX-YCSGKXEJSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID002331 CID_12444713 Venoxidine venoxidine|Venoxidine|venoxidine(venenatine-nb-oxide) CID_12444713 ZINC000238785134 COC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@@H]1c3[nH]c4c(c3CC[N+]1(C2)[O-])c(OC)ccc4 COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@@H]c[nH]ccc5CC[N+]9C%13)[O-])))))cOC))ccc6 InChI=1S/C22H28N2O5/c1-28-18-5-3-4-15-19(18)13-8-9-24(27)11-12-6-7-17(25)20(22(26)29-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+,24?/m1/s1 SANIGXXUGRLAGR-BXUFFXRESA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2C[NH+]1CC3 COC(C)=O;CO;c[nH]c;C[N+]([O-])(C)C;cOC IMPPAT3_PHYID002332 CID_443402 Echitovenine echitovenine|Echitovenine CID_443402 CHEBI:4752 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)C(OC(=O)C)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))COC=O)C)))C)))))cccc6 InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1 UELNVPGLHDEZFM-PKQGEJGHSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C;COC(C)=O IMPPAT3_PHYID002333 CID_66577093 16-epi-Venenatine isovenenatine|Isovenenatine CID_66577093 ZINC000203556890 COC(=O)[C@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2c(OC)ccc1 COC=O)[C@H][C@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cOC))ccc6 InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20-/m1/s1 WMMZYEBFJWWUJX-CSENRNQMSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID002334 CID_176438 Venalstonidine Venalstonidine CID_176438 COC(=O)[C@@H]1C[C@]23CC[C@]41Nc1c(C54[C@H]3N(CC5)C[C@H]3[C@@H]2O3)cccc1 COC=O)[C@@H]C[C@@]CC[C@@]6NccC5[C@H]9NCC5))C[C@H][C@@H]%13O3)))))))cccc6 InChI=1S/C21H24N2O3/c1-25-17(24)13-10-19-6-7-21(13)20(12-4-2-3-5-14(12)22-21)8-9-23(18(19)20)11-15-16(19)26-15/h2-5,13,15-16,18,22H,6-11H2,1H3/t13-,15-,16-,18-,19+,20?,21+/m0/s1 PKVIZXKEMISSGB-JDGDXTPDSA-N C1CCC2C(C1)CC13CCC4(CC1)C1CC1CC1CCC23C14 C1CCC2C(C1)NC13CCC4(CC1)C1OC1CN1CCC23C14 c1ccc2c(c1)NC13CCC4(CC1)C1OC1CN1CCC23C14 COC(C)=O;cNC;CN(C)C;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID002335 CID_821468 methyl (1R,9R,16R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate venalstonine|Venalstonine CID_821468 ZINC000000338360 COC(=O)[C@@H]1C[C@@]23C=CCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4 COC=O)[C@@H]C[C@]C=CCN[C@@H]6[C@@][C@]%10CC%10))Ncc5cccc6))))))))CC5 InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1 ZHVZVHMDHAWEBG-NWRWZVFGSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)CC3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)CC3 C1=CC23CCC4(CC2)Nc2ccccc2C42CCN(C1)C32 COC(C)=O;CC=CC;CN(C)C;cNC IMPPAT3_PHYID002336 CID_102090416 Echitoserpidine echitoserpidine|Echitoserpidine CID_102090416 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CCCN2CC4)[C@H](OC(=O)c1cc(OC)c2c(c1)OCO2)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C)))))cccc6 InChI=1S/C30H32N2O7/c1-17(39-26(33)18-13-22(35-2)24-23(14-18)37-16-38-24)29-9-6-11-32-12-10-30(28(29)32)20-7-4-5-8-21(20)31-25(30)19(15-29)27(34)36-3/h4-5,7-8,13-14,17,28,31H,6,9-12,15-16H2,1-3H3/t17-,28+,29-,30+/m1/s1 YBIKFMPJKNFTQC-PTWHGLQUSA-N CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCC2CCCC2C1 OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCC2OCOC2C1 O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccc2c(c1)OCO2 c1cOCO1;cNC(=C(C(=O)OC)C)C;CN(C)C;cC(=O)OC;cOC IMPPAT3_PHYID002337 CID_102117082 Echitoserpine echitoserpine|Echitoserpine CID_102117082 COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CCC3)[C@H](OC(=O)c1cc(OC)c2c(c1)OCO2)C)C(=O)OC COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9))))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C))))C=O)OC InChI=1S/C31H34N2O8/c1-17(41-27(34)18-12-23(37-3)25-24(13-18)39-16-40-25)30-8-5-10-33-11-9-31(29(30)33)21-7-6-19(36-2)14-22(21)32-26(31)20(15-30)28(35)38-4/h6-7,12-14,17,29,32H,5,8-11,15-16H2,1-4H3/t17-,29+,30+,31+/m1/s1 ZVLITPGUZVSYOS-OOBHTYFASA-N CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCC2CCCC2C1 OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCC2OCOC2C1 O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccc2c(c1)OCO2 cOC;c1cOCO1;cNC(=C(C(=O)OC)C)C;CN(C)C;cC(=O)OC IMPPAT3_PHYID002338 CID_102090470 Echitovenaldine echitovenaldine|Echitovenaldine CID_102090470 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)[C@H](OC(=O)C)C)ccc(c3)OC COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)C)))C)))))cccc6)OC InChI=1S/C24H30N2O5/c1-14(31-15(2)27)23-8-5-10-26-11-9-24(22(23)26)18-7-6-16(29-3)12-19(18)25-20(24)17(13-23)21(28)30-4/h6-7,12,14,22,25H,5,8-11,13H2,1-4H3/t14-,22+,23+,24+/m1/s1 WQLDCBFCPROBTH-SELBWQTGSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C;CC(=O)OC;cOC IMPPAT3_PHYID002339 CID_66577094 16-epi-Alstovenine 16-epivenenatine|16-epialstovenine CID_66577094 ZINC000014827790 COC(=O)[C@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2c(OC)ccc1 COC=O)[C@H][C@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cOC))ccc6 InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16+,17-,20-/m1/s1 WMMZYEBFJWWUJX-MRNIIBAQSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID002340 CID_131636676 methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate alstolenine CID_131636676 ZINC000238739984 COC(=O)[C@]1(COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5 COC=O)[C@]COC=O)cccOC))ccc6)OC)))OC)))))))))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6 InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23-,30+,31-/m0/s1 VFYWKVVSDATOPJ-ZETIQUPNSA-N CC(CCC1C2CC3C(CCC14C1CCCCC1CC34)CC2C)C1CCCCC1 CC1CN2CCC34C5CCCCC5NC3C2CC1C4COC(O)C1CCCCC1 C=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4COC(=O)c1ccccc1 COC(C)=O;C/C=C(/C)C;cC(=O)OC;cOC;cN=C(C)C;CN(C)C IMPPAT3_PHYID002341 CID_15558573 Polyneuridine polyneuridine|Polyneuridine CID_15558573 CHEMBL454572 ZINC000034582177 C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC C/C=C/CN[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1 RCEFXZXHYFOPIE-QZQCDTMFSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;c[nH]c;CO;COC(C)=O IMPPAT3_PHYID002342 CID_56927714 Raucaffrinoline raucaffrinoline|Raucaffrinoline CID_56927714 CHEBI:63167 OC[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1C2C(OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 OC[C@@H][C@@H]C[C@@H]N[C@H]6C))[C@@H]C6COC=O)C)))[C@]C7=Ncc5cccc6))))))))C5 InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20?,21+/m0/s1 XIMPCXFLDSKALH-GJBHJOTDSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)N=C1C3CC4CCN3C3CC12CC43 CO;CN(C)C;COC(C)=O;cN=C(C)C IMPPAT3_PHYID002343 CID_101297737 Veneserpine veneserpine CID_101297737 ZINC000238734448 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c2c(c1)OCO2 COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OCO5 InChI=1S/C32H36N2O9/c1-37-18-5-6-19-20-7-8-34-14-17-11-26(43-31(35)16-9-24(38-2)29-25(10-16)41-15-42-29)30(39-3)27(32(36)40-4)21(17)13-23(34)28(20)33-22(19)12-18/h5-6,9-10,12,17,21,23,26-27,30,33H,7-8,11,13-15H2,1-4H3/t17-,21+,23-,26-,27+,30+/m1/s1 NNFNBOIIPVQUQN-AROYDKDISA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCC2CCCC2C1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCC2OCOC2C1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccc2c(c1)OCO2 cOC;c[nH]c;c1cOCO1;CN(C)C;COC(C)=O;COC;cC(=O)OC IMPPAT3_PHYID002344 CID_134714943 Echitoveniline echitoveniline CID_134714943 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)[C@H](OC(=O)c1cc(OC)c(c(c1)OC)OC)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OC)))OC))))))))C)))))cccc6 InChI=1S/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3/t18-,29+,30+,31+/m1/s1 YEMKFBSUDUKXBV-JZGDGXNWSA-N CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCCCC1 OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCCCC1 O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccccc1 cNC(=C(C(=O)OC)C)C;cOC;CN(C)C;cC(=O)OC IMPPAT3_PHYID002345 CID_579873 Methyl 2,3-didehydroaspidospermidine-3-carboxylate (-)-vincadifformine CID_579873 CHEMBL1617045 MolPort-047-132-854 COC(=O)C1=C2Nc3c(C42C2C(C1)(CC)CCCN2CC4)cccc3 COC=O)C=CNccC5CCC9)CC))CCCN6CC9)))))))))cccc6 InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3 GIGFIWJRTMBSRP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C IMPPAT3_PHYID002346 CID_44258156 Alternanthin alternanthin CID_44258156 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1CC(O)[C@@H]([C@H](O1)C)O)O COcccccc6O))))ccc=O)cco6)cccc6O))[C@@H]CCO)[C@@H][C@H]O6)C))O))))))O InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14?,17+,21-/m1/s1 ZRNTZPKUNIPEAL-YHAWUTMOSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 cOC;cO;c=O;coc;CO;COC IMPPAT3_PHYID002347 CID_12978153 Elemol acetate elemol acetate|Elemol acetate CID_12978153 C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(OC(=O)C)(C)C C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))COC=O)C)))C)C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1 WIOCBQJVVCZHFB-HLLBOEOZSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;C=C(C)C;COC(C)=O IMPPAT3_PHYID002348 CID_13747841 Campesteryl palmitate campesterol palmitate CID_13747841 ZINC000153366230 3H3RLE97D6 SCHEMBL4735294 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 BHGYUIZFHKUJAB-ZBGFAQEVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID002349 CID_13828740 Stigmasterol 3-palmitate stigmasterol palmitate|Stigmasterol palmitate CID_13828740 ZINC000118937097 X46Z285780 SCHEMBL4738484 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C1)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@H]CC)C))CC)))))C))))))C))))))))C6))C InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 OHLDETMXEXJUDZ-SYYHSBNDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C/C;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID002350 CID_11124 Methyl propionate methyl propanoate|methyl propionate CID_11124 CHEMBL3183973 CHEBI:89873 ZINC000001699947 NB21C0D33W SCHEMBL15434 MolPort-003-925-859 CCC(=O)OC CCC=O)OC InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 RJUFJBKOKNCXHH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002351 CID_11752 2,4-Dimethyl-3-pentanol 2,4-dimethyl-3-pentanol CID_11752 CHEMBL2260956 ZINC000001648183 N54K81P01F SCHEMBL21031 MolPort-001-793-382 OC(C(C)C)C(C)C OCCC)C))CC)C InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3 BAYAKMPRFGNNFW-UHFFFAOYSA-N CO IMPPAT3_PHYID002352 CID_558511 Cyclopentanone, 2-(1-methylpropyl)- 2-(1-methylpropyl)cyclopentanone CID_558511 SCHEMBL10453942 CCC(C1CCCC1=O)C CCCCCCCC5=O))))))C InChI=1S/C9H16O/c1-3-7(2)8-5-4-6-9(8)10/h7-8H,3-6H2,1-2H3 WVPBKXPDHMXIKD-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C IMPPAT3_PHYID002353 CID_176505 2,3,4-Trimethylpentanoic acid 2,3,4-trimethylpentanoic acid CID_176505 SCHEMBL1572816 CC(C(C(C(=O)O)C)C)C CCCCC=O)O))C))C))C InChI=1S/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10) RWJKYJZSUKHVAN-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002354 CID_12775311 alpha-D-Xylofuranoside, methyl 2,3-di-O-methyl- methyl-2-o-methyl-α-d-xylofuranoside CID_12775311 OC[C@H]1O[C@@H]([C@@H]([C@H]1OC)OC)OC OC[C@H]O[C@@H][C@@H][C@H]5OC)))OC)))OC InChI=1S/C8H16O5/c1-10-6-5(4-9)13-8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1 FYKMACNFDGQAMI-CWKFCGSDSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO;CO[C@H](C)OC;COC IMPPAT3_PHYID002355 CID_565253 7-Octen-3-ol, 2,6-dimethyl- 2,6-dimethyl-7-octen-3-ol CID_565253 C=CC(CCC(C(C)C)O)C C=CCCCCCC)C))O))))C InChI=1S/C10H20O/c1-5-9(4)6-7-10(11)8(2)3/h5,8-11H,1,6-7H2,2-4H3 QBRDZEOXRCJJJS-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID002356 CID_79098 2,5-Dimethoxytetrahydrofuran tetrahydro-2,5-dimethoxy furan CID_79098 SCHEMBL58448 MolPort-001-779-635 COC1CCC(O1)OC COCCCCO5)OC InChI=1S/C6H12O3/c1-7-5-3-4-6(8-2)9-5/h5-6H,3-4H2,1-2H3 GFISDBXSWQMOND-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC1CCC(OC)O1 IMPPAT3_PHYID002357 CID_10887 9-Heptadecanone 9-oxoheptadecane|9-heptadecanone CID_10887 CHEMBL2398215 ZINC000085831823 SCHEMBL342685 MolPort-002-486-461 CCCCCCCCC(=O)CCCCCCCC CCCCCCCCC=O)CCCCCCCC InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3 WTJKUFMLQFLJOT-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002358 CID_9548 1-Fluorododecane 1-fluorododecane CID_9548 ZINC000002040783 SCHEMBL318325 CCCCCCCCCCCCF CCCCCCCCCCCCF InChI=1S/C12H25F/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 YHYBNVZCQIDLSQ-UHFFFAOYSA-N CF IMPPAT3_PHYID002359 CID_12392 Heptyl ether 1,1’-oxybis heptane CID_12392 ZINC000001627284 SCHEMBL93264 CCCCCCCOCCCCCCC CCCCCCCOCCCCCCC InChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3 UJEGHEMJVNQWOJ-UHFFFAOYSA-N COC IMPPAT3_PHYID002360 CID_18815 1-Chlorooctadecane 1-chlorooctadecane|octadecyl chloride CID_18815 CHEMBL3187568 ZINC000060003888 73H8VD533I SCHEMBL7496 MolPort-003-928-376 CCCCCCCCCCCCCCCCCCCl CCCCCCCCCCCCCCCCCCCl InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 VUQPJRPDRDVQMN-UHFFFAOYSA-N CCl IMPPAT3_PHYID002361 CID_545785 2,4,4,6,6,8,8-Heptamethyl-1-nonene 2,4,4,6,6,8,8,-heptamethyl-1-nonene CID_545785 SCHEMBL11352106 CC(=C)CC(CC(CC(C)(C)C)(C)C)(C)C CC=C)CCCCCCC)C)C)))C)C)))C)C InChI=1S/C16H32/c1-13(2)10-15(6,7)12-16(8,9)11-14(3,4)5/h1,10-12H2,2-9H3 UANJDEPRRZDYGA-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID002362 CID_545772 3-Methyl-2-(2-oxopropyl)furan 3-methyl-2-(2-oxopropyl)furan CID_545772 SCHEMBL21858123 CC(=O)Cc1occc1C CC=O)Ccoccc5C InChI=1S/C8H10O2/c1-6-3-4-10-8(6)5-7(2)9/h3-4H,5H2,1-2H3 XVFFSHOUXDIMLE-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(C)=O;coc IMPPAT3_PHYID002363 CID_17082 Didodecyl phthalate didodecyl phthalate|Didodecyl phthalate CID_17082 ZINC000085848521 U4DS0Z43HQ SCHEMBL126361 CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC CCCCCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCCCCC InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3 PUFGCEQWYLJYNJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID002364 CID_557624 Tetracontane-1,40-diol tetracontane-1,40-diol CID_557624 SCHEMBL5080094 OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C40H82O2/c41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42/h41-42H,1-40H2 CNADWWDQQLFROG-UHFFFAOYSA-N CO IMPPAT3_PHYID002365 CID_87689 2-Methyl-1-undecene 2-methyl-1-undecene CID_87689 ZINC000001609595 SCHEMBL1261681 CCCCCCCCCC(=C)C CCCCCCCCCC=C)C InChI=1S/C12H24/c1-4-5-6-7-8-9-10-11-12(2)3/h2,4-11H2,1,3H3 SJVKHZYVCVKEGM-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID002366 CID_552199 2,5-Dimethyl-3,4-hexanediol meso-2,5-dimethyl-3,4-hexanediol CID_552199 SCHEMBL106930 OC(C(C(C)C)O)C(C)C OCCCC)C))O))CC)C InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3 UEGKGPFVYRPVCC-UHFFFAOYSA-N CO IMPPAT3_PHYID002367 CID_7717 1-Dodecylpyridinium chloride n-dodecylpyridinium chloride CID_7717 KJM5A6A3YL SCHEMBL122151 MolPort-006-110-585 CCCCCCCCCCCC[n+]1ccccc1.[Cl-] CCCCCCCCCCCC[n+]ccccc6.[Cl-] InChI=1S/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1 GKQHIYSTBXDYNQ-UHFFFAOYSA-M C1CCCCC1 C1CCNCC1 c1cc[nH+]cc1 [Cl-];c[n+](C)c IMPPAT3_PHYID002368 CID_94277 1,2,3,4-Tetramethylcyclohexane 1r,2c,3t,4t-tetramethyl cyclohexane CID_94277 SCHEMBL1760795 CC1C(C)CCC(C1C)C CCCC)CCCC6C))C InChI=1S/C10H20/c1-7-5-6-8(2)10(4)9(7)3/h7-10H,5-6H2,1-4H3 OOQVBBNTNKHXSN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID002369 CID_559069 (-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine (-)-cis-3,4-dimethyl-2-phenyltetrahydro-1,4-thiazine CID_559069 CC1N(C)CCSC1c1ccccc1 CCNC)CCSC6cccccc6 InChI=1S/C12H17NS/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3 DSXDFPCKHIDOTD-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CNCCS2)CC1 c1ccc(C2CNCCS2)cc1 CN(C)C;CSC IMPPAT3_PHYID002370 CID_544743 6-Methyleneundecane 2-pentyl-1-heptene CID_544743 SCHEMBL506355 CCCCCC(=C)CCCCC CCCCCC=C)CCCCC InChI=1S/C12H24/c1-4-6-8-10-12(3)11-9-7-5-2/h3-11H2,1-2H3 XEFKBSJQOZGUTE-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID002371 CID_127 4-Hydroxyphenylacetic acid p-hydroxyphenylacetic acid CID_127 CHEMBL1772 CHEBI:18101 ZINC000000213065 3J9SHG0RCN SCHEMBL75700 MolPort-000-156-368 OC(=O)Cc1ccc(cc1)O OC=O)Ccccccc6))O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID002372 CID_13988633 Hypoletin 8-gentiobioside hypoletin-8-gentiobioside CID_13988633 OCC1OC(OCC2OC(Oc3c(O)cc(c4c3oc(cc4=O)c3ccc(c(c3)O)O)O)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOccO)cccc6occc6=O)))cccccc6)O))O)))))))))O))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2 AQHGCHUVXUMKOP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCC(COC4CCCCO4)O3)cccc12 CO;COC(OC)C;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID002373 CID_445935 alpha-L-Arabinofuranose alpha-l-arabinofuranosyl CID_445935 CHEBI:28772 ZINC000002569310 R0L7IU6KYJ SCHEMBL78753 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 HMFHBZSHGGEWLO-QMKXCQHVSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO;CO[C@@H](O)C IMPPAT3_PHYID002374 CID_69894 Isoscopoletin 6-hydroxy-7-methoxy-coumarin|6-hydroxy-7-methoxycoumarin|isoscopoletin|Isoscopoletin|iso scopoletin|scopoletin,iso CID_69894 CHEMBL390320 CHEBI:81484 ZINC000001845692 SCHEMBL2790887 MolPort-003-927-047 COc1cc2oc(=O)ccc2cc1O COcccoc=O)ccc6cc%10O InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 SYTYLPHCLSSCOJ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;coc;c=O IMPPAT3_PHYID002375 CID_439514 Scopolin scopolin|7-glucoside (scopolin)|7-glucoside (scopolin)|Scopolin|murrayin CID_439514 CHEMBL225024 CHEBI:16065 ZINC000004082214 1Y49270PY8 SCHEMBL1674804 MolPort-001-683-953 OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 SGTCGCCQZOUMJJ-YMILTQATSA-N CC1CCC2CCC(CC3CCCCC3)CC2C1 OC1CCC2CCC(OC3CCCCO3)CC2O1 O=c1ccc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;coc;c=O;cOC IMPPAT3_PHYID002376 CID_10047 Bornylene 2-bornene|bornylene|bornylene|bicyclo[2.2.1]hept-2-ene, 1,7,7- trimethyl or 2-bornene CID_10047 F7WB27RKZC SCHEMBL737689 CC1(C)C2CCC1(C)C=C2 CCC)CCCC5C)C=C6 InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3 KUKRLSJNTMLPPK-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 CC=CC IMPPAT3_PHYID002377 CID_1268143 trans-2-Pinanol cis-pinene hydrate|pinene, cis, hydrate CID_1268143 ZINC000001081323 Q3IVK90KUD C[C@@]1(O)CC[C@H]2C[C@@H]1C2(C)C C[C@@]O)CC[C@H]C[C@@H]6C4C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 YYWZKGZIIKPPJZ-QXFUBDJGSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID002378 CID_6428289 cis-2-Pinanol trans-pinan-2-ol|trans-pinene hydrate|tans-pinene hydrate CID_6428289 ZINC000005497257 2J3SJ3OQEU C[C@]1(O)CC[C@H]2C[C@@H]1C2(C)C C[C@]O)CC[C@H]C[C@@H]6C4C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 YYWZKGZIIKPPJZ-XKSSXDPKSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID002379 CID_14194343 Alyxialactone alyxialactone CID_14194343 ZINC000049601380 MolPort-019-937-130 OC[C@@H]1C(=O)OC[C@H]2[C@@H]1C[C@@H]([C@@H]2C)O OC[C@@H]C=O)OC[C@H][C@@H]6C[C@@H][C@@H]5C))O InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 DYRWCEDTDIXFOD-ZEBDFXRSSA-N CC1CCC2CCCC2C1 OC1CC2CCCC2CO1 O=C1CC2CCCC2CO1 CO;COC(=O)C IMPPAT3_PHYID002380 CID_6613 Pantothenic acid pantothenic acid|pantothenic-acid|pantothenic acids|vitamin b5 CID_6613 CHEMBL1594 CHEBI:46905 ZINC000005356910 19F5HK2737 SCHEMBL5436 MolPort-006-110-266 OCC([C@H](C(=O)NCCC(=O)O)O)(C)C OCC[C@H]C=O)NCCC=O)O))))))O))C)C InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N CO;CNC(C)=O;CC(=O)O IMPPAT3_PHYID002381 CID_56841626 Betalains betalains CID_56841626 OC[C@H]1O[C@H](Oc2cc3C[C@@H](/[N+](=C\C=C\4/CC(NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]OcccC[C@@H]/[N+]=C\C=C/CCNC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12?,14-,17-,18-,19+,20-,24+/m1/s1 DHHFDKNIEVKVKS-MLZDZRTESA-N C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1 CO;cO[C@H](C)OC;c/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-] IMPPAT3_PHYID002382 CID_112500418 Amarantin amaranthin|amaranthin betacyanin|amarantin|amarantin CID_112500418 CHEBI:2621 OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@H]/[N+]=C\C=C\C[C@H]NC=C\6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 ATSKDYKYMQVTGH-POBNKHOBSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C1=CC(=CC=[N+]2CCc3cc(OC4OCCCC4OC4CCCCO4)ccc32)CCN1 CO;cO[C@@H](C)OC;c/[N+](=C/C=C1\C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-];CO[C@@H](C)OC IMPPAT3_PHYID002383 CID_102154177 Isoamaranthin isoamaranthin|isoamarantin CID_102154177 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 HNGVOGUQLNOBKK-UELJFMSOSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C(=CN1CCc2cc(OC3OCCCC3OC3CCCCO3)ccc21)C1=CC=NCC1 CO;cO[C@@H](C)OC;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;cO;CC(=O)O;CO[C@@H](C)OC IMPPAT3_PHYID002384 CID_5281328 (24E)-24-N-Propylidenecholesterol fucosterol|Fucosterol CID_5281328 CHEMBL519971 CHEBI:27865 ZINC000004097814 504ZAM710C SCHEMBL94291 MolPort-044-830-522 C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C/C=C/CC)C))\CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 OSELKOCHBMDKEJ-JUGJNGJRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C(/C)C;CC=C(C)C;CO IMPPAT3_PHYID002385 CID_92113 24-Methylenecholesterol 24-methylenecholesterol|chalinasterol|24-methylenecholesterol|chalinasterol|24-methylene cholesterol|(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol|2,4-methylene-cholesterol|24-methylene-cholesterol CID_92113 CHEMBL477971 CHEBI:19812 ZINC000005358679 SJ0718OYKX SCHEMBL42185 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 INDVLXYUCBVVKW-PXBBAZSNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID002386 CID_135449343 Betanidin Betanidin|betanidin CID_135449343 ZINC000064622547 9I2X8A06CQ OC(=O)[C@@H]1Cc2c(N1/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O)cc(c(c2)O)O OC=O)[C@@H]CccN5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))cccc6)O))O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1 BBJUSJOGHYQDQX-WODDMCJRSA-N C1CCC(CCC2CCC3CCCCC32)CC1 C1CCC2C(C1)CCN2CCC1CCNCC1 C(=CN1CCc2ccccc21)C1=CC=NCC1 CC(=O)O;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;cO IMPPAT3_PHYID002387 CID_74951786 Amasterol amasterol CID_74951786 OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(CCC(=C)C(C)C)(O)C)C)C1)C OCCCCC=CC=CC6CCCC6CCC5CCCC=C)CC)C)))))O)C))))))C))))))))C6))C InChI=1S/C28H44O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,18,21,23-25,29-30H,3,9-17H2,1-2,4-6H3 VRCVXRWYXYWACO-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 CO;CC1=CC=C(C)CC1;C=C(C)C IMPPAT3_PHYID002388 CID_321920 Anhydrolycorinone anhydrolycorinone CID_321920 CHEMBL481446 CHEBI:31222 ZINC000000900985 O=c1c2cc3OCOc3cc2c2c3n1CCc3ccc2 O=ccccOCOc5cc9ccn%13CCc5ccc9 InChI=1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2 UJOHABFHKQHIKS-UHFFFAOYSA-N CC1C2CC3CCCC3CC2C2CCCC3CCC1C32 OC1C2CC3OCOC3CC2C2CCCC3CCN1C32 O=c1c2cc3c(cc2c2cccc4c2n1CC4)OCO3 c=O;c1cOCO1;cn(c)C IMPPAT3_PHYID002389 CID_3083985 Undulatine undulatine CID_3083985 CHEMBL4589413 ZINC000033903740 3FMI5M8S6J CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)c(OC)c2c(c1)OCO2 CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cOC))ccc6)OCO5 InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5,11,13,16-17H,3-4,6-8H2,1-2H3/t11-,13-,16+,17+,18+/m1/s1 XHXKHSUJQVCHTA-NWVCDLTISA-N C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 COC;CN(C)C;C[C@@H]1O[C@@H]1C;cOC;c1cOCO1 IMPPAT3_PHYID002390 CID_258956 Acetylcaranine acetylcaranine CID_258956 CHEMBL522145 CHEBI:2415 CC(=O)O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 CC=O)O[C@@H]CC=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1 SEWQEQSXDGJDGG-ZTFGCOKTSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 CC(=O)OC;CC=C(C)C;c1cOCO1;CN(C)C IMPPAT3_PHYID002391 CID_25092366 (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol ambelline CID_25092366 CHEMBL1173110 CHEBI:2626 ZINC000003978347 CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O CO[C@H]C=C[C@][C@@H]C6)NCcc6ccOCOc5c9OC))))))))))))C[C@@H]5O InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1 QAHZAHIPKNLGAS-KZRPXEQKSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;CN(C)C;c1cOCO1;cOC;CO IMPPAT3_PHYID002392 CID_72378 Lycorine lycorine|narcisine|Lycorine|lycorine (narcissine)|narcissine CID_72378 CHEMBL400092 CHEBI:6601 ZINC000003881372 I9Q105R5BU SCHEMBL626071 MolPort-000-882-129 O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 O[C@H]C=CCCN[C@H]5[C@@H][C@@H]9O))cccOCOc5cc9C%13 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 XGVJWXAYKUHDOO-DANNLKNASA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 CO;CC(=CC)C;CN(C)C;c1cOCO1 IMPPAT3_PHYID002393 CID_443689 Pseudolycorine pseudolycorine|Pseudolycorine|pseudolycorinc|psi-lycorine CID_443689 CHEMBL586091 CHEBI:32074 SCHEMBL20455707 MolPort-044-754-200 COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O COcccCNCCC=C[C@@H][C@H][C@@H]c%11cc%15O))))[C@H]96))O))O InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1 CKAHWDNDUGDSLE-ARLBYUKCSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCN3Cc4ccccc4C(CC1)C23 cOC;CN(C)C;CC(=CC)C;cO;CO IMPPAT3_PHYID002394 CID_201459 (13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol tazettine|Tazettine|tazetine|tazettin CID_201459 CHEMBL1720510 CO[C@@H]1C=CC23[C@H](C1)N(C)C[C@@]3(O)OCc1c2cc2OCOc2c1 CO[C@@H]C=CC[C@H]C6)NC)C[C@@]5O)OCcc9ccOCOc5c9 InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17?,18-/m1/s1 YLWAQARRNQVEHD-UQVYVYFOSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)NCC2OCC1CC2OCOC2CC13 C1=CC23c4cc5c(cc4COC2CNC3CC1)OCO5 COC;CC=CC;CN(C)C;CO[C@](O)(C)C;c1cOCO1 IMPPAT3_PHYID002395 CID_72376 Narciclasine narciclasine CID_72376 CHEMBL98745 CHEBI:70169 ZINC000004097652 SCHEMBL625165 MolPort-019-939-284 O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1O O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 LZAZURSABQIKGB-AEKGRLRDSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1NC2CCCCC2C2CC3OCOC3CC12 O=C1NC2CCCC=C2c2cc3c(cc21)OCO3 CO;cC(=CC)C;cC(=O)NC;c1cOCO1;cO IMPPAT3_PHYID002396 CID_11294177 Thermopsoside chrysoeriol-7-o-glucoside|chrysoeriol-7-β-d-glucoside|thermopsoside|chrysoeriol 7-glucoside CID_11294177 CHEMBL486391 ZINC000045495236 MolPort-044-754-174 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 GAMYVSCDDLXAQW-MIUGBVLSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID002397 CID_119093 Cynaropicrin cynaropicrin|Cynaropicrin CID_119093 CHEMBL374146 CHEBI:4038 ZINC000004098049 M9233789I9 SCHEMBL1711811 MolPort-001-741-258 OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))C=C)[C@H]C5)O InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 KHSCYOFDKADJDJ-NQLMQOPMSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID002398 CID_5379096 Jaceosidin jaceosidin|jaceosidine|Jaceosidin|Jaceosidine|jaceosidin(6-methoxyluteolin 3'-methyl ester) CID_5379096 CHEMBL487601 CHEBI:66103 ZINC000014779854 SCHEMBL3960077 MolPort-006-668-410 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O COcccccc6O))))ccc=O)cco6)cccc6O))OC)))O InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 GLAAQZFBFGEBPS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002399 CID_169511 Tracheloside tracheloside|tracheloside (2-hydroxyactiin)|Tracheloside CID_169511 CHEMBL4210495 CHEBI:68939 ZINC000085541135 CU15UC170Q MolPort-039-141-358 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C[C@@]O)C=O)OC[C@@H]5Ccccccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1 LWYAMIUSVGPFKS-CGLYQLBNSA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;COC(=O)C IMPPAT3_PHYID002400 CID_12082141 Cycloart-23-en-3beta,25-diol Cycloart-23-en-3β-25-diol|cycloart-23-en-3β-25-diol|cycloart-23-en-3β,25-diol|Cycloart-23-en-3β,25-diol|cycloart-23-en-3β,25-diol|Cycloart-23-ene-3beta-25-diol|cycloart-23-ene-3beta-25-diol|cycloart-23-ene-3beta,25-diol|cycloart-23-en-3beta,25-diol|cycloart-23-en-3,3,25-diol CID_12082141 ZINC000255221729 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C/C=C/CO)C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 JSPGKOBNHWTKNT-CEQUPMLCSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C/C=C/C;CO IMPPAT3_PHYID002401 CID_96117 Dotriacontanol 1-dotriacontanol|dotriacontan-1-ol|dotriacontanol|n-dotriacontanol CID_96117 CHEBI:77414 ZINC000062240776 82J5YYF71H SCHEMBL15716 MolPort-019-905-244 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3 QOEHNLSDMADWEF-UHFFFAOYSA-N CO IMPPAT3_PHYID002402 CID_6755 2-Hydroxy-1,4-naphthoquinone hennotannic acid|lawsone|2-hydroxy-α-naphthaquinone(lawsone)|Lawsone|lawsone(2-hydroxy-1:4-naphthaquinone) CID_6755 ZINC000100034686 SCHEMBL342409 O=C1C=C(O)c2c(C1=O)cccc2 O=CC=CO)ccC6=O))cccc6 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H WVCHIGAIXREVNS-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O O=C1C=C(O)ccC1=O IMPPAT3_PHYID002403 CID_54525249 Triacontanediol triacontanediol CID_54525249 SCHEMBL2355464 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O InChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h30-32H,2-29H2,1H3 YSRGUFACXHZRMY-UHFFFAOYSA-N CC(O)O IMPPAT3_PHYID002404 CID_543982 Triacontane-1,30-diol 1,30-triacontanediol|1,30-triacontanediol CID_543982 ZINC000014769177 SCHEMBL2355465 OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C30H62O2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h31-32H,1-30H2 ZOIJRPSLRHKPEH-UHFFFAOYSA-N CO IMPPAT3_PHYID002405 CID_5281691 Rhamnetin rhamnetin|Rhamnetin CID_5281691 CHEMBL312163 CHEBI:74992 ZINC000003875620 71803L5F4S SCHEMBL555118 MolPort-003-665-818 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O))O))cccccc6)O))O InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 JGUZGNYPMHHYRK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002406 CID_458010 Heraclenin Prangenin|prangenin|heraclenin CID_458010 CHEMBL500034 ZINC000000518797 G71S84CX12 MolPort-039-052-401 O=c1ccc2c(o1)c(OC[C@H]1OC1(C)C)c1c(c2)cco1 O=ccccco6)cOC[C@H]OC3C)C))))))ccc6)cco5 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1 CTJZWFCPUDPLME-LLVKDONJSA-N CC1CCC2CC3CCCC3C(CCC3CC3)C2C1 OC1CCC2CC3CCOC3C(OCC3CO3)C2O1 O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1 c=O;coc;cOC;C[C@H]1OC1(C)C IMPPAT3_PHYID002407 CID_10466390 Dihydroxanthyletin dihydroxanthyletin CID_10466390 CHEMBL1934198 ZINC000014885096 SCHEMBL4741095 CC1(C)CCc2c(O1)cc1c(c2)ccc(=O)o1 CCC)CCccO6)cccc6)ccc=O)o6 InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3 OHVLVQZSSLHFMS-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCCC3 coc;c=O;cOC IMPPAT3_PHYID002408 CID_14521099 Pabularinone isoheraclenin|Isoheraclenin|Isooxyimperatorin|Pabularinone CID_14521099 CHEMBL1725773 A6C71BMQ2P O=c1ccc2c(o1)c(OCC(=O)C(C)C)c1c(c2)cco1 O=ccccco6)cOCC=O)CC)C)))))ccc6)cco5 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,9H,8H2,1-2H3 SVPDNNKLQWHTPC-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CC(C)=O IMPPAT3_PHYID002409 CID_73253 Heraclenol komalin|Komalin|heraclenol CID_73253 CHEMBL1173444 ZINC000001568212 9WSY53477L MolPort-016-638-332 O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1 O=ccccco6)cOC[C@H]CO)C)C))O))))ccc6)cco5 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1 FOINLJRVEBYARJ-LLVKDONJSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CO IMPPAT3_PHYID002410 CID_600670 Lomatin jatamansinol|lomatin|Jatamansinol|Lomatin CID_600670 CHEMBL1414353 CHEBI:91573 SCHEMBL6273711 MolPort-001-742-150 O=c1ccc2c(o1)c1CC(O)C(Oc1cc2)(C)C O=ccccco6)cCCO)COc6cc%10))))C)C InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3 UJSHBYQGQRPVNO-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 c=O;CO;cOC;coc IMPPAT3_PHYID002411 CID_759292 Ammirin ammirin CID_759292 CHEMBL306543 ZINC000000225559 MolPort-002-526-072 CC(=C)[C@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1 CC=C)[C@H]CccO5)cccc6)ccc=O)o6 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3/t11-/m1/s1 VMWUHWZFDITAOL-LLVKDONJSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C=C(C)C;cOC;c=O;coc IMPPAT3_PHYID002412 CID_10658 Angelicin angelicin|isopsoralen|isopsoralen (angelicin)|isopsoralone|Angelicin|angelicin|Isopsoralen|isopsoralen(angelicin)|angelicin and angelicin isomer CID_10658 CHEMBL53569 CHEBI:28928 ZINC000000073700 CZZ080D7BD SCHEMBL376379 MolPort-002-508-765 O=c1ccc2c(o1)c1ccoc1cc2 O=ccccco6)cccoc5cc9 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H XDROKJSWHURZGO-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 c=O;coc IMPPAT3_PHYID002413 CID_3080647 Ammifurin ammifurin CID_3080647 COc1c2ccc(=O)oc2c(c2c1cco2)OC.COc1c2ccc(=O)oc2cc2c1cco2 COccccc=O)oc6ccc%10cco5)))))OC.COccccc=O)oc6ccc%10cco5 InChI=1S/C13H10O5.C12H8O4/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11;1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h3-6H,1-2H3;2-6H,1H3 GIQRBVVYHBZHIU-UHFFFAOYSA-N cOC;coc;c=O IMPPAT3_PHYID002414 CID_442149 Rutarin campesenin|Rutarin|rutarin CID_442149 CHEBI:69039 ZINC000004098003 NBL6IC1992 MolPort-001-741-093 OC[C@H]1O[C@@H](Oc2c3O[C@@H](Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO[C@@H]Cc5ccc9oc=O)cc6)))))))))CO)C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1 JWWFVRMFYKPZNE-VVIWCBLHSA-N CC1CCC2CC3CCCC3C(CC3CCCCC3)C2C1 OC1CCC2CC3CCOC3C(OC3CCCCO3)C2O1 O=c1ccc2cc3c(c(OC4CCCCO4)c2o1)OCC3 CO;cO[C@@H](C)OC;cOC;coc;c=O IMPPAT3_PHYID002415 CID_51520704 Angenomalin angenomalin CID_51520704 CHEBI:132627 ZINC000013360048 CC(=C)[C@H]1Oc2c(C1)c1oc(=O)ccc1cc2 CC=C)[C@H]OccC5)coc=O)ccc6cc%10 InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3/t12-/m0/s1 WLRXMMDATRQQNQ-LBPRGKRZSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 C=C(C)C;cOC;coc;c=O IMPPAT3_PHYID002416 CID_85014 1-Heneicosanol heneicosanol|1-heneicosanol CID_85014 CHEBI:78410 ZINC000095731181 15BB7P0F03 SCHEMBL103723 MolPort-003-941-571 CCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCO InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3 FIPPFBHCBUDBRR-UHFFFAOYSA-N CO IMPPAT3_PHYID002417 CID_12620 Docosanol docosan-1-ol|docosanol|docosyl alcohol|n-1-docosanol|1-docosanol CID_12620 CHEMBL1200453 CHEBI:31000 ZINC000006920384 9G1OE216XY SCHEMBL51925 MolPort-003-666-887 CCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 NOPFSRXAKWQILS-UHFFFAOYSA-N CO IMPPAT3_PHYID002418 CID_18431 1-Tricosanol tricosanol|Tricosanol|tricosyl alcohol|tricosan-1-ol CID_18431 CHEBI:78411 ZINC000086001453 K22080OPOX SCHEMBL377279 MolPort-003-959-828 CCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3 FPLNRAYTBIFSFW-UHFFFAOYSA-N CO IMPPAT3_PHYID002419 CID_54044611 Docosan-6-ol docosan-6-ol CID_54044611 SCHEMBL9959127 CCCCCCCCCCCCCCCCC(CCCCC)O CCCCCCCCCCCCCCCCCCCCCC)))))O InChI=1S/C22H46O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-22(23)20-18-6-4-2/h22-23H,3-21H2,1-2H3 LOROIRPLTLDBGL-UHFFFAOYSA-N CO IMPPAT3_PHYID002420 CID_5282222 Xanthoxin xanthoxin|Xanthoxin CID_5282222 CHEBI:32304 SCHEMBL98130 O=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C O=C/C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 ZTALKMXOHWQNIA-TVBSHJCBSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 CC(=C/C=O)/C=C/[C@@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID002421 CID_5280841 Coumarinic acid (e)-3-(2-hydroxyphenyl)-2-propenoic acid|2-coumarinate|coumarinic acid CID_5280841 CHEBI:28873 ZINC000004632126 388YT9184W SCHEMBL892006 OC(=O)/C=C\c1ccccc1O OC=O)/C=C\cccccc6O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5- PMOWTIHVNWZYFI-WAYWQWQTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)O;cO IMPPAT3_PHYID002422 CID_3828 Khellin deltoside|khellin|Khellin CID_3828 CHEMBL44746 CHEBI:6133 ZINC000000056654 5G117T0TJZ SCHEMBL9655 MolPort-000-724-273 COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C COccc=O)ccoc6ccc%10cco5)))))OC)))))C InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 HSMPDPBYAYSOBC-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3occc3cc12 cOC;c=O;coc IMPPAT3_PHYID002423 CID_6716 Visnagin visnagin|Visnagin CID_6716 CHEMBL45176 CHEBI:10002 ZINC000000120179 P64438MLBW SCHEMBL498450 MolPort-001-740-507 COc1c2c(=O)cc(oc2cc2c1cco2)C COccc=O)ccoc6ccc%10cco5))))))))C InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 NZVQLVGOZRELTG-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3occc3cc12 coc;cOC;c=O IMPPAT3_PHYID002424 CID_621572 Ammiol ammiol CID_621572 6R2E7CX8FG SCHEMBL10885786 COc1c2oc(CO)cc(=O)c2c(c2c1occ2)OC COccocCO))cc=O)c6ccc%10occ5)))))OC InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3 XSKZZVYURGCOGM-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3occc3cc12 cOC;coc;CO;c=O IMPPAT3_PHYID002425 CID_441966 Khelloside khellinin|Khellinin|khellol glucoside CID_441966 CHEMBL3989710 CHEBI:6134 ZINC000004097843 ZX4FRZ5WJP SCHEMBL2110571 MolPort-001-740-502 OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCccc=O)cco6)cccc6OC)))cco5)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1 SJRACCTZSAUMGO-WIMVFMHDSA-N CC1CC(CCC2CCCCC2)CC2CC3CCCC3CC12 OC1CC(COC2CCCCO2)OC2CC3OCCC3CC12 O=c1cc(COC2CCCCO2)oc2cc3occc3cc12 CO;CO[C@@H](C)OC;c=O;coc;cOC IMPPAT3_PHYID002426 CID_164613 Khellol khellol|Khellol CID_164613 QO1J4DA0RG COc1c2c(=O)cc(oc2cc2c1cco2)CO COccc=O)ccoc6ccc%10cco5))))))))CO InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3 QBZKHNHPZMJJJI-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3occc3cc12 cOC;c=O;coc;CO IMPPAT3_PHYID002427 CID_10167 Khellinol khellinol|Khellinol CID_10167 ZINC000000519020 8K4BOY0913 SCHEMBL1343992 MolPort-000-772-264 COc1c2occc2c(c2c1oc(C)cc2=O)O COccoccc5ccc9ocC)cc6=O)))))))O InChI=1S/C13H10O5/c1-6-5-8(14)9-10(15)7-3-4-17-11(7)13(16-2)12(9)18-6/h3-5,15H,1-2H3 GEYVZPGXYUDRSN-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3occc3cc12 cOC;coc;c=O;cO IMPPAT3_PHYID002428 CID_5320945 Rhamnazin rhamnazin|Rhamnazin CID_5320945 CHEMBL457148 CHEBI:133721 ZINC000006403375 276CK9GP9Y SCHEMBL39443 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)O COcccO)ccc6)occc6=O))O))cccccc6)OC)))O InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3 MYMGKIQXYXSRIJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002429 CID_5315249 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one visamminol|Visamminol CID_5315249 QG0CYI2V83 SCHEMBL15536844 Cc1cc(=O)c2c(o1)cc1c(c2O)CC(O1)C(O)(C)C Cccc=O)cco6)cccc6O))CCO5)CO)C)C InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3 LJSWMDKKEBOERP-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3c(cc12)CCO3 c=O;coc;cO;cOC;CO IMPPAT3_PHYID002430 CID_61812 Butyl 2-methylbutyrate butyl 2-methylbutanouate CID_61812 CHEMBL3186269 CHEBI:88964 W313K2V7PG SCHEMBL310458 MolPort-003-938-516 CCCCOC(=O)C(CC)C CCCCOC=O)CCC))C InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 OTKQNSSMCDLVQV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002431 CID_5367937 Pentanoic acid, 2-penten-1-yl ester (Z)- pentanoic acid, 2-penten-1-yl ester (z)- CID_5367937 CCCCC(=O)OC/C=C\CC CCCCC=O)OC/C=C\CC InChI=1S/C10H18O2/c1-3-5-7-9-12-10(11)8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5- OOOOZEUSWYVZBU-ALCCZGGFSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID002432 CID_55250347 2-Phenylpropyl propanoate propanoic acid 2-methyl,2-phenyl ethyl ester CID_55250347 CCC(=O)OCC(c1ccccc1)C CCC=O)OCCcccccc6))))))C InChI=1S/C12H16O2/c1-3-12(13)14-9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 LYKBHIHIBJGTTD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID002433 CID_6532 Linalyl isobutyrate linalyl isobutyrate|linalyl isobutyrate|Linalyl isobutyrate|linalyl 2-methylpropanoate|linalyl iso butyrate|linalool isobutyrate|linalyl 2-methyl butyrate|Linalyl isobutyrate CID_6532 CHEMBL3185164 CHEBI:171776 8867Y4G46L SCHEMBL560781 MolPort-006-110-247 C=CC(OC(=O)C(C)C)(CCC=C(C)C)C C=CCOC=O)CC)C))))CCC=CC)C)))))C InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3 JZIARAQCPRDGAC-UHFFFAOYSA-N C=CC;COC(C)=O;CC=C(C)C IMPPAT3_PHYID002434 CID_8835 Citronellyl butyrate citronellyl-butyrate|citronellyl butyrate|citronellyl n-butyrate|citronnellyl n-butyrate|citronellyl actate|citronellyl butanoate CID_8835 CHEMBL3185221 CHEBI:171871 IY68QPD54V SCHEMBL310496 MolPort-003-959-987 CCCC(=O)OCCC(CCC=C(C)C)C CCCC=O)OCCCCCC=CC)C)))))C InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 XQPZQXTWYZAXAK-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID002435 CID_79555 Decyl isobutyrate decyl 2-methylpropanoate|propanoic acid 2 methyl decyl ester CID_79555 ZINC000001848571 9R650V46IY SCHEMBL2357674 CCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCOC=O)CC)C InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h13H,4-12H2,1-3H3 HGOZECVJNYXKMC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002436 CID_229387 Decyl butyrate butanoic acid decyl ester(syn:decyl butanouate)|decyl butyrate CID_229387 CCCCCCCCCCOC(=O)CCC CCCCCCCCCCOC=O)CCC InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3 PUCQHFICPFUPKW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002437 CID_5377475 (3E,7Z)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol verticiol CID_5377475 C/C/1=C\CC2CCC(C(C2(C)C)CC/C(=C\CC1)/C)(C)O C/C=C\CCCCCCC6C)C))CC/C=C\CC\%14)))/C)))))C)O InChI=1S/C20H34O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h8-9,17-18,21H,6-7,10-14H2,1-5H3/b15-9+,16-8- CQWSCMMFUZYKBO-MVTUEYSXSA-N C1CCCCC2CCCC(CCCC1)C2 C1CCCCC2CCCC(CCCC1)C2 C1=CCCC2CCCC(CC=CCC1)C2 C/C=C(\C)C;C/C=C(/C)C;CO IMPPAT3_PHYID002438 CID_102820 Isobutyl 2-methylbutyrate 2-methylpropyl-2-methyl-butyrate|isobutyl 2-methylbutyrate|2-methylbutanoic acid 2- methylpropyl ester|isobutyl2-methyl butyrate|isobutyl2-methylbutyrate CID_102820 88RJ33L6G3 SCHEMBL1171356 CCC(C(=O)OCC(C)C)C CCCC=O)OCCC)C)))))C InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 NWZQCEQAPBRMFX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002439 CID_11514 Isobutyl isovalerate 2-methylpropyl 3-methylbutanoate|isobutyl isovalerate|(syn_ isobutyl isovalerate) CID_11514 CHEBI:89086 ZINC000001566476 6VCJ0UB168 SCHEMBL128660 MolPort-003-937-664 CC(COC(=O)CC(C)C)C CCCOC=O)CCC)C))))))C InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 KEBDNKNVCHQIJU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002440 CID_40510009 1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)- hotrienol|1,5,7-octatrien-3-ol, 3,7-dimethyl-|1,5,7-octatrien-3-ol,3,7-dimethyl-|ho-trienol|1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)- CID_40510009 ZINC000005158140 V6J1653W94 SCHEMBL18338896 C=C[C@@](C/C=C/C(=C)C)(O)C C=C[C@@]C/C=C/C=C)C)))))O)C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+/t10-/m0/s1 ZJIQIJIQBTVTDY-FGEFZZPRSA-N C=CC;C=C(C)/C=C/C;CO IMPPAT3_PHYID002441 CID_91195 Umbellulon umbellulone|umbellulone|Umbellulone|3-thujen-2-one|thujen-2-one CID_91195 SCHEMBL11921841 CC1=CC(=O)C2(C1C2)C(C)C CC=CC=O)CC5C3))CC)C InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3 LTTVJAQLCIHAFV-UHFFFAOYSA-N CC1CCC2CC12 OC1CCC2CC12 O=C1C=CC2CC12 CC1=CC(=O)CC1 IMPPAT3_PHYID002442 CID_61416 Citronellyl valerate citronellyl valerate CID_61416 CHEBI:171851 43TPH8V20B SCHEMBL310419 CCCCC(=O)OCCC(CCC=C(C)C)C CCCCC=O)OCCCCCC=CC)C)))))C InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3 PFOJEJPZUVQHEH-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID002443 CID_5365850 Geranyl valerate geranyl valerate CID_5365850 ZINC000002569299 317HUA93QY SCHEMBL309723 CCCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11+ CVSWGLSBJFKWMW-SDNWHVSQSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002444 CID_7353 Butyl isobutyrate butyl isobutanoate|butyl isobutyrate|butyl isobutyrate + ni CID_7353 ZINC000002041165 PW9UJ5C0F3 SCHEMBL407053 MolPort-003-917-274 CCCCOC(=O)C(C)C CCCCOC=O)CC)C InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 JSLCOZYBKYHZNL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002445 CID_97883 2-Methylbutyl isobutyrate 2-methylbutyl-2-methylpropionate|2-methylbutyl isobutyrate|2-methyl butyl isobutyrate CID_97883 CHEBI:167088 UC67Z9233Z SCHEMBL6060785 MolPort-006-114-371 CCC(COC(=O)C(C)C)C CCCCOC=O)CC)C)))))C InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 DUAXUBMIVRZGCO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002446 CID_520326 3-Methylbutyl 2-methylbutanoate isoamyl 2-methylbutyrate|isoamyl, 2-methyl butyrate|isopentyl-2-methyl butanoate|2-methyl isoamyl butyrate|isopentyl 2-methylbutyrate CID_520326 7LGN25Y6EK SCHEMBL891188 MolPort-003-960-130 CCC(C(=O)OCCC(C)C)C CCCC=O)OCCCC)C))))))C InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3 VGIRHYHLQKDEPP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002447 CID_162627 2-Methylbutyl butyrate 2-methylbutyl-butyrate|2-methylbutyl butyrate CID_162627 CHEBI:156490 SCHEMBL985280 CCCC(=O)OCC(CC)C CCCC=O)OCCCC))C InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3 MBZKQDXXFMITAC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002448 CID_229716 Undecyl 2-methylpropanoate undecyl isobutyrate CID_229716 ZINC000001602781 SCHEMBL21448747 CCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCOC=O)CC)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-17-15(16)14(2)3/h14H,4-13H2,1-3H3 ZINZKLWPDCKZJA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002449 CID_66356 Isobutyl valerate isobutyl valerate CID_66356 ZINC000002015839 9N1Y3169HV SCHEMBL127789 MolPort-006-119-689 CCCCC(=O)OCC(C)C CCCCC=O)OCCC)C InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3 ADNADZOSMJDVIS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002450 CID_7795 Isoamyl butyrate isoamyl butyrate|3-methylbutyl butanoate|lsoamyl butyrate CID_7795 CHEMBL3187370 CHEBI:87422 ZINC000001693597 505AFM77VU SCHEMBL112594 MolPort-003-959-951 CCCC(=O)OCCC(C)C CCCC=O)OCCCC)C InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 PQLMXFQTAMDXIZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002451 CID_10890 Pentyl butyrate amyl-butyrate|amylbutyrate|amylbutyrate|pentyl butanoate|pentyl butyrate CID_10890 CHEMBL3183048 CHEBI:87684 ZINC000001586317 3Q2JP0VD8J SCHEMBL117196 CCCCCOC(=O)CCC CCCCCOC=O)CCC InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 CFNJLPHOBMVMNS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002452 CID_74901 3-Methylbutyl pentanoate isoamyl valerate CID_74901 ZINC000001566492 7HQJ459H95 SCHEMBL1305063 CCCCC(=O)OCCC(C)C CCCCC=O)OCCCC)C InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3 UBLAMKHIFZBBSS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002453 CID_5352438 cis-3-Hexenyl butyrate (z)-3-hexenyl-butanoate|cis-3-hexenyl butyrate|cis-hex-3-enyl butyrate|(z)-3-hexenyl butyrate*|cis-3-Hexenyl butyrate CID_5352438 ZINC000014438707 O47B839622 SCHEMBL309026 MolPort-003-960-111 CC/C=C\CCOC(=O)CCC CC/C=C\CCOC=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5- ZCHOPXVYTWUHDS-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002454 CID_5367682 cis-3-Hexenyl pentanoate cis-3-hexenyl valerate CID_5367682 CHEBI:172066 ZINC000014438715 FLC67L4NLM SCHEMBL808525 CCCCC(=O)OCC/C=C\CC CCCCC=O)OCC/C=C\CC InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- XPFTVTFOOTVHIA-ALCCZGGFSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID002455 CID_8792 Phenethyl isovalerate 2-phenylethyl isovalerate|phenylethyl isovalerate|2-phenylethyl 3-methylbutanoate|2-phenyiethyi isovalerate|2-phenylethyl,3-methylbutyrate(= 2-phenylethyl isovalerate)|Phenylethyl isovalerate CID_8792 ZINC000001584050 K86JE60K0L SCHEMBL114173 MolPort-003-960-046 CC(CC(=O)OCCc1ccccc1)C CCCC=O)OCCcccccc6)))))))))))C InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 JIMGVOCOYZFDKB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID002456 CID_112045 Linalyl valerate linalyl valerate CID_112045 HA76KNF2JB SCHEMBL309378 CCCCC(=O)OC(CCC=C(C)C)(C=C)C CCCCC=O)OCCCC=CC)C)))))C=C))C InChI=1S/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3 BYTYEUINJPKZIB-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID002457 CID_10286 Chromone chromen-4-one|chromone CID_10286 CHEMBL13311 CHEBI:72013 ZINC000000057736 20C556MJ76 SCHEMBL37994 MolPort-001-738-536 O=c1ccoc2c1cccc2 O=cccocc6cccc6 InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H OTAFHZMPRISVEM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 c=O;coc IMPPAT3_PHYID002458 CID_442151 Visnadine visnadin CID_442151 CHEMBL3989444 CHEBI:10001 ZINC000000608130 0RL4V0K263 SCHEMBL309874 CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C CC[C@H]C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))C InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 GVBNSPFBYXGREE-CXWAGAITSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 COC(C)=O;CC(=O)OC;cOC;coc;c=O IMPPAT3_PHYID002459 CID_442150 Samidin samidin CID_442150 CHEBI:9019 ZINC000002040493 H96WTV8SM2 MolPort-001-740-510 CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C CC=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)C=CC)C))))))C)C InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 FNVCLGWRMXTDSM-WOJBJXKFSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 CC(=O)OC;coc;c=O;cOC;CC(C)=CC(=O)OC IMPPAT3_PHYID002460 CID_442128 Dihydrosamidin dihydrosamidin CID_442128 CHEMBL3039391 CHEBI:4583 ZINC000000777953 OD3R5Q8OVH SCHEMBL12062121 MolPort-001-740-512 CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C CCCC=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 ALKTVPFKDYZFGA-WOJBJXKFSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 CC(=O)OC;cOC;coc;c=O IMPPAT3_PHYID002461 CID_14377805 Ammiol glucoside ammiol glucoside CID_14377805 ZINC000031156000 L7QP4Q03Y2 OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)c(OC)c2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCccc=O)cco6)cOC))ccc6OC)))cco5)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H22O11/c1-26-16-9-3-4-28-17(9)19(27-2)18-12(16)10(22)5-8(30-18)7-29-20-15(25)14(24)13(23)11(6-21)31-20/h3-5,11,13-15,20-21,23-25H,6-7H2,1-2H3/t11-,13-,14+,15-,20-/m1/s1 CLABIQPMDJOSBJ-ZHQGELOASA-N CC1CC(CCC2CCCCC2)CC2CC3CCCC3CC12 OC1CC(COC2CCCCO2)OC2CC3OCCC3CC12 O=c1cc(COC2CCCCO2)oc2cc3occc3cc12 CO;CO[C@@H](C)OC;c=O;coc;cOC IMPPAT3_PHYID002462 CID_66841 beta-Terpinene beta-terpinene|β-terpinene|terpinene,beta-|terpinene, beta|beta-terpinene|β-terpinen CID_66841 CHEBI:59159 DV74J5RW4Y SCHEMBL337781 C=C1CCC(=CC1)C(C)C C=CCCC=CC6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3 SCWPFSIZUZUCCE-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID002463 CID_42607781 6-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one subulin|Subulin CID_42607781 OCC1OC(Oc2cc(OC)c3c(c2)OC(=Cc2cc(O)c(c(c2)O)O)C3=O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O OCCOCOcccOC))ccc6)OC=CcccO)ccc6)O))O))))))C5=O))))))))))CCC6OCOCC)CCC6O))O))O)))))))O))O InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3 VNQWBHCOIDFEBH-UHFFFAOYSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCC(CC4CCCCC4)CC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCC(OC4CCCCO4)CO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCC(OC4CCCCO4)CO3)ccc21 CO;cOC(C)OC;cOC;cC=C1OccC1=O;cO;COC(C)OC IMPPAT3_PHYID002464 CID_4053302 7-Hydroxy-5-methoxy-2-phenylchroman-4-one alpinetin|alpinetin|Alpinetin CID_4053302 CHEMBL427218 SCHEMBL1460823 MolPort-001-740-709 COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1 COcccO)ccc6C=O)CCO6)cccccc6 InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3 QQQCWVDPMPFUGF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID002465 CID_641785 Cardamonin cardamonin|cardamonin ( a chalcone)|cardamonin ( a chalcone)|Cardamomin CID_641785 CHEMBL378104 ZINC000004716487 H8KP1OJ8JX SCHEMBL449220 MolPort-000-165-365 COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O COcccO)ccc6C=O)/C=C/cccccc6))))))))))O InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ NYSZJNUIVUBQMM-BQYQJAHWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID002466 CID_69667 Bicyclo[4.2.0]octa-1,3,5-triene benzocyclobutane|bicyclo[4.2.0]octa-l,3,5-triene CID_69667 CHEBI:87328 ZINC000001845807 SCHEMBL33555 MolPort-003-662-197 c1ccc2c(c1)CC2 cccccc6)CC4 InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 UMIVXZPTRXBADB-UHFFFAOYSA-N C1CCC2CCC2C1 C1CCC2CCC2C1 c1ccc2c(c1)CC2 IMPPAT3_PHYID002467 CID_18309 1,1,3-Trimethylcyclohexane 1,1,3-trimethylcyclohexane|3,3,5-trimethylcyclohexane CID_18309 L13QEP2K04 SCHEMBL56901 MolPort-006-115-021 CC1CCCC(C1)(C)C CCCCCCC6)C)C InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3 PYOLJOJPIPCRDP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID002468 CID_10975 Myrcenol 2-methyl-6-methylene-7-octen-2-ol|myrcenol|myrcenol|Myrcenol|Myrcenol CID_10975 CHEBI:87529 ZINC000002034834 X4XS5MYJ20 SCHEMBL111246 C=CC(=C)CCCC(O)(C)C C=CC=C)CCCCO)C)C InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3 DUNCVNHORHNONW-UHFFFAOYSA-N C=CC(=C)C;CO IMPPAT3_PHYID002469 CID_101199 Norbornyl acetate norbornyl acetate CID_101199 SCHEMBL2623615 CC(=O)OC1CC2CC1CC2 CC=O)OCCCCC5CC5 InChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3 YXNICIBZSREEPY-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID002470 CID_86749 3,7-Dimethyloct-6-en-3-ol dihydrolinalool|dihydrolinalol|dihydro-linalool CID_86749 CHEMBL3183324 VW0O7I863L SCHEMBL214881 MolPort-006-122-642 CCC(CCC=C(C)C)(O)C CCCCCC=CC)C)))))O)C InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3 JRTBBCBDKSRRCY-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID002471 CID_5368785 2,6-Dimethyl-5,7-octadien-2-ol 2,6-dimethyl-5,7-octadien-2-ol|ocimenol|2,6-Dimethyl-5,7-octadien-2-ol CID_5368785 ZINC000033843063 SCHEMBL111319 C=C/C(=C/CCC(O)(C)C)/C C=C/C=C/CCCO)C)C)))))/C InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7+ IJFKZRMIRAVXRK-VQHVLOKHSA-N C=C/C(C)=C/C;CO IMPPAT3_PHYID002472 CID_521569 Bergamotene bergamotene|bergamotene@|β-bergamotene * CID_521569 CC(=CCCC1(C)C2CCC(=C)C1C2)C CC=CCCCC)CCCC=C)C6C6))))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 DGZBGCMPRYFWFF-UHFFFAOYSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID002473 CID_1140 Toluene toluene|toluene|Toluene|Toluene|methylbenzene|toluene* CID_1140 CHEMBL9113 CHEBI:17578 ZINC000000967534 3FPU23BG52 SCHEMBL1 MolPort-000-872-060 Cc1ccccc1 Ccccccc6 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID002474 CID_6365714 Decatriene decatriene CID_6365714 ZINC000003630782 SCHEMBL732769 CCCC/C=C/C=C/C=C CCCC/C=C/C=C/C=C InChI=1S/C10H16/c1-3-5-7-9-10-8-6-4-2/h3,5,7,9-10H,1,4,6,8H2,2H3/b7-5+,10-9+ ADTDLWOIUYJQNC-GLVZAGOZSA-N C=C/C=C/C=C/C IMPPAT3_PHYID002475 CID_8892 Hexanoic acid caproic acid|caproic-acid|capronic acid|capronic-acid|hexanoic acid|n-caproic acid|hexanoic acid|caproic acid|caproic acid(oil)|n-hexanoic acid|caproic acids|caproic (hexanoic) acid|caproic acid (c6)|hexanoic acid|hexanoic acid b CID_8892 CHEMBL14184 CHEBI:30776 ZINC000001529230 1F8SN134MX SCHEMBL3867 MolPort-001-769-761 CCCCCC(=O)O CCCCCC=O)O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002476 CID_71587075 Petunidin 3,5-diglucoside petunidin-3, 5-diglucoside|petunidin 3,5-diglucoside CID_71587075 57JCR243MT OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27;/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33);1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1 YRSDVHGZBOKELJ-DHXGRXBNSA-N C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC;[Cl-] IMPPAT3_PHYID002477 CID_6552009 (+)-Borneol (+)-borneol|d-borneol|d-borneol|borneol (+)|(+)borneol CID_6552009 CHEMBL486208 CHEBI:15393 ZINC000000968100 M89NIB437X SCHEMBL56713 MolPort-003-926-877 O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C O[C@H]C[C@@H]C[C@@]5C)CC5)))C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 DTGKSKDOIYIVQL-WEDXCCLWSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID002478 CID_159055 D-Camphor (+)-camphor|d-camphor|d camphor|camphor,d- CID_159055 CHEMBL504760 CHEBI:15396 ZINC000000967520 N20HL7Q941 SCHEMBL16069 MolPort-001-793-333 O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C O=CC[C@@H]C[C@@]5C)CC5)))C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 DSSYKIVIOFKYAU-XCBNKYQSSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID002479 CID_6430801 2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde 2,2,3-trimethyl-3-cyclopenten-1-acetaldehye CID_6430801 SCHEMBL1043871 O=CC1CC=C(C1(C)C)C O=CCCC=CC5C)C))C InChI=1S/C9H14O/c1-7-4-5-8(6-10)9(7,2)3/h4,6,8H,5H2,1-3H3 KUSHNIVDXXIKCE-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID002480 CID_93231 2-Methyl-6-methylene-1,7-octadien-3-one 2-methyl-6-methylene-1,7-octadien-3-one|1,7-octadien-3-one, 2-methyl-6-methylene|1,7-octadien-3-one 2-methyl-6-methylene-|2-methyl-6-methylene-octa-1,7-dien-3-one|2-Methyl-6-methylene-1,7-octadien-3-one CID_93231 ZINC000005158152 MolPort-046-510-916 C=CC(=C)CCC(=O)C(=C)C C=CC=C)CCC=O)C=C)C InChI=1S/C10H14O/c1-5-9(4)6-7-10(11)8(2)3/h5H,1-2,4,6-7H2,3H3 YZWOKWMEQQCMRN-UHFFFAOYSA-N C=CC(=C)C;C=C(C)C(C)=O IMPPAT3_PHYID002481 CID_6553885 Neoisopulegol neoisopulegol|neo-isopulegol|neo-iso-isopulegol CID_6553885 ZINC000012153977 B1A5V2613Y SCHEMBL8632368 C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C C[C@@H]CC[C@H][C@H]C6)O))C=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 ZYTMANIQRDEHIO-UTLUCORTSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID002482 CID_155725 11-Hydroxytephrosin 11-hydroxytephrosin|12a-hydroxy-α-toxicarol CID_155725 CHEMBL419669 ZINC000014721540 MolPort-006-668-592 COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C COcccOC[C@@H][C@@]c6cc%10OC)))))O)C=O)ccO6)cC=CCOc6cc%10O)))))C)C InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1 OFLCPNIRDVOOEZ-WZONZLPQSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 cOC;CO;cC(=O)C;cC=CC;cO IMPPAT3_PHYID002483 CID_134875 12a-Hydroxydalpanol 12a-hydroxydalpanol CID_134875 CHEMBL515078 ZINC000005824063 MolPort-021-804-790 COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC[C@@H]Oc5cc9))))CO)C)C InChI=1S/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1 NSFCLBVWJYYZMR-DNVFCKCGSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;CO;cC(=O)C IMPPAT3_PHYID002484 CID_5319771 8-O-methylretusin 8-methylretusin|8-o-methylretusin CID_5319771 CHEMBL477720 CHEBI:108582 SCHEMBL4293075 COc1ccc(cc1)c1coc2c(c1=O)ccc(c2OC)O COcccccc6))ccoccc6=O))cccc6OC)))O InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3 SELGEUSJRWRBQR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002485 CID_5281704 Afrormosin afromosin|afrormosin CID_5281704 CHEMBL464404 CHEBI:2506 ZINC000006018480 89P1SB9FYW SCHEMBL572274 MolPort-009-755-018 COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC COcccccc6))ccoccc6=O))cccc6)O))OC InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 KJGPBYUQZLUKLL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002486 CID_11178127 Amoradicin amoradicin CID_11178127 COc1c(CC=C(C)C)c2OC(CC(=O)c2c(c1CC=C(C)C)O)c1ccc(c(c1)O)O COccCC=CC)C))))cOCCC=O)c6cc%10CC=CC)C)))))O)))))cccccc6)O))O InChI=1S/C26H30O6/c1-14(2)6-9-17-24(30)23-21(29)13-22(16-8-11-19(27)20(28)12-16)32-26(23)18(25(17)31-5)10-7-15(3)4/h6-8,11-12,22,27-28,30H,9-10,13H2,1-5H3 JYYYAFQRQMMXDY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;CC=C(C)C;cC(=O)C;cO IMPPAT3_PHYID002487 CID_6440462 1,3-Benzenediol, 2-((2E)-3,7-dimethyl-2,6-octadienyl)-5-((1E)-2-phenylethenyl)- amorphastilbol CID_6440462 CHEMBL500257 C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccccc1)/CCC=C(C)C C/C=C\CccO)cccc6O)))/C=C/cccccc6))))))))))))))/CCC=CC)C InChI=1S/C24H28O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-14,16-17,25-26H,7,9,15H2,1-3H3/b14-13+,19-12+ YPGQBVBJFQCVKA-ORSZPIRQSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 C/C=C(\C)C;cO;c/C=C/c;CC=C(C)C IMPPAT3_PHYID002488 CID_92207 Amorphigenin amorphigenin CID_92207 CHEMBL465552 ZINC000003947515 SCHEMBL74859 MolPort-002-515-316 OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC OCC=C)[C@@H]OccC5)cO[C@@H]COcc[C@@H]6C=O)c%10cc%14)))))cccc6)OC)))OC InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 ZJMLELXRQUXRIU-HBGVWJBISA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 CO;C=C(C)C;cOC;cC(=O)C IMPPAT3_PHYID002489 CID_3086653 Amorphispironon E amorphispironone CID_3086653 CHEMBL491001 ZINC000005734361 MolPort-046-153-117 COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2)(C)C)C(=O)C=C1OC COC=C[C@]OC[C@@H][C@H]5C=O)ccO6)cC=CCOc6cc%10))))C)C))))))))))))C=O)C=C6OC InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1 SEEWCETYCHIPHH-FHJLPGHOSA-N CC1C2CCC3CCCCC3C2CC2CCC3(CCCCC3C)C21 OC1C2CCC3OCCCC3C2OC2COC3(CCCCC3O)C21 O=C1c2ccc3c(c2OC2COC4(C=CC=CC4=O)C12)C=CCO3 COC1=CCC(=O)C=C1OC;COC;cC(=O)C;cOC;cC=CC IMPPAT3_PHYID002490 CID_182000 Dalpanol dalpanol CID_182000 CHEMBL518129 ZINC000006031950 COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))CO)C)C InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m1/s1 UJRXJHPYROZVGI-AQNXPRMDSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;cC(=O)C;CO IMPPAT3_PHYID002491 CID_107935 Deguelin deguelin|deguelin|Deguelin CID_107935 CHEMBL393417 CHEBI:4357 ZINC000003978987 K5Z93K66IE SCHEMBL73183 MolPort-003-665-481 COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC=CCOc6cc%10))))C)C InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 ORDAZKGHSNRHTD-UXHICEINSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 cOC;cC(=O)C;cC=CC IMPPAT3_PHYID002492 CID_70164 Methyl 4-hydroxy-3,5-dimethoxybenzoate methyl syringate|Methyl syringate|syringic acid methyl ester CID_70164 CHEMBL1236122 CHEBI:45820 ZINC000000394334 W5A196MP8A SCHEMBL159392 MolPort-000-555-513 COC(=O)c1cc(OC)c(c(c1)OC)O COC=O)cccOC))ccc6)OC)))O InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 ZMXJAEGJWHJMGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC;cO IMPPAT3_PHYID002493 CID_114909 Tephrosin tephrosin CID_114909 CHEMBL241806 CHEBI:9442 ZINC000004098748 9C081V83CC SCHEMBL766277 MolPort-001-741-495 COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC=CCOc6cc%10))))C)C InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 AQBZCCQCDWNNJQ-AUSIDOKSSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 cOC;CO;cC(=O)C;cC=CC IMPPAT3_PHYID002494 CID_870 Amylotetraose; Fujioligo 450; alpha-1,4-Tetraglucose mannan CID_870 SCHEMBL11981897 OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCCO))OCCC6O))O))O))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))O))O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2 LUEWUZLMQUOBSB-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 CO;COC(OC)C;COC(O)C;COC(C)OC IMPPAT3_PHYID002495 CID_890 Phytic acid phytate|phytic acid|phytic-acid|phytin CID_890 CHEMBL2005481 ZINC000008214655 SCHEMBL136587 MolPort-009-684-956 OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O OP=O)OCCOP=O)O)O)))COP=O)O)O)))CCC6OP=O)O)O))))OP=O)O)O))))OP=O)O)O))))))))O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) IMQLKJBTEOYOSI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COP(=O)(O)O IMPPAT3_PHYID002496 CID_167551 Anacardic acid Pentadecylsalicylic acid, 6-|anacardic acid|anacardic-acid|cyclogallipharic-acid|anacardic acid|2-hydroxy-6-pentadecylbenzoic acid|6-pentadecylsalicylic acid|anacardic acid (diene)|salicylic acid, 6-pentadecyl|salicylic acid,6-pentadecyl CID_167551 CHEMBL33778 CHEBI:2696 ZINC000008234355 SCHEMBL627981 MolPort-006-822-507 CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)O CCCCCCCCCCCCCCCcccccc6C=O)O)))O InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25) ADFWQBGTDJIESE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID002497 CAS_13898-68-5 Anacardol 3-ethoxy-n,n-diethyl-4-hydroxybenzamide|anacardol CCOc1cc(ccc1O)C(=O)N(CC)CC CCOcccccc6O))))C=O)NCC))CC InChI=1S/C13H19NO3/c1-4-14(5-2)13(16)10-7-8-11(15)12(9-10)17-6-3/h7-9,15H,4-6H2,1-3H3 CSGBRIWXMBIKEM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)N(C)C IMPPAT3_PHYID002498 CID_76617 5-Pentadecylresorcinol cardol|cardol CID_76617 CHEMBL98610 CHEBI:2120 ZINC000006920372 U1FU33YCG0 SCHEMBL406402 MolPort-006-114-877 CCCCCCCCCCCCCCCc1cc(O)cc(c1)O CCCCCCCCCCCCCCCcccO)ccc6)O InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 KVVSCMOUFCNCGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID002499 CID_3469 2,5-Dihydroxybenzoic acid 2,5-dihydroxybenzoic acid|2,5-dihydroxybenzoic-acid|benzoic acid,2,5-dihydroxy|gentisic acid|sodium 25-dihydroxybenzoate|Gentisic acid|benzoic acid 2,5-dihydroxy CID_3469 CHEMBL1461 CHEBI:17189 ZINC000000001507 VP36V95O3T SCHEMBL3690 MolPort-001-508-497 Oc1ccc(c(c1)C(=O)O)O Occcccc6)C=O)O)))O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID002500 CID_440832 Pelargonidin pelargonidin|Pelargonidin CID_440832 CHEMBL1197905 CHEBI:25863 ZINC000000391840 SCHEMBL20592 Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O Occcccc6))c[o+]cccO)ccc6cc%10O))))O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 XVFMGWDSJLBXDZ-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c IMPPAT3_PHYID002501 CID_5281599 Agathisflavone agathisflavone|agasthiflavone|agasthiflavone CID_5281599 CHEMBL65320 CHEBI:2512 ZINC000004098505 SCHEMBL616142 MolPort-005-945-277 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O Occcccc6))ccc=O)cco6)cccc6O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))O InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H BACLASYRJRZXMY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)CC12 O=c1cc(-c2ccccc2)oc2ccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)cc12 cO;c=O;coc IMPPAT3_PHYID002502 CID_6440594 Occidentoside occidentoside CID_6440594 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)c(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cOcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))ccc6O))C=O)/C=C/cccccc6))O)))))))))O InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25+,29+,33-,34+,35-/m0/s1 QAYDNOZSJGIPSH-UJLWYIQBSA-N CC(CCC1CCCCC1)C1CC(CC2CCC(C3CC(C)C4CCCCC4C3)CC2)CC(C2CCCCC2)C1 OC(CCC1CCCCC1)C1CC(OC2CCC(C3CC(O)C4CCCCC4O3)CC2)CC(C2CCCCO2)C1 O=C(C=Cc1ccccc1)c1cc(Oc2ccc(C3CC(=O)c4ccccc4O3)cc2)cc(C2CCCCO2)c1 CO;COC;cO;cOc;cC(=O)C;cOC;c/C=C/C(c)=O IMPPAT3_PHYID002503 CID_5281694 Robustaflavone robustaflavone|Robustaflavone|robustaflavone (isomer of amentoflavanone)|robusta flavone CID_5281694 CHEMBL63677 CHEBI:8881 ZINC000004098601 SCHEMBL561807 MolPort-044-726-753 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O Occcccc6))ccc=O)cco6)cccc6O))cccccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))O InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H BORWSEZUWHQTOK-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCC4CC(C5CCCCC5)CC(C)C4C3)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCC4OC(C5CCCCC5)CC(O)C4C3)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID002504 CID_16265 2,5-Dimethylstyrene 2,5-dimethyl styrene|2,5‐dimethyl styrene|2,5-dimethyl styrene+|2,5-dimethylstyrene|2,5-Dimethylstyrene CID_16265 ZINC000001699069 RTM6P5K8CA SCHEMBL87447 MolPort-001-769-007 C=Cc1cc(C)ccc1C C=CcccC)ccc6C InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3 DBWWINQJTZYDFK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID002505 CID_12613 Isoamyl isovalerate isoamyl isovaleate|iso-amylisovalerat|isoamyl isovalerate|isopentyl isopentanoate|Isoamyl isovalerate CID_12613 CHEMBL3189076 CHEBI:31727 ZINC000001693629 16M1VA1FJY SCHEMBL113763 MolPort-003-959-962 CC(CCOC(=O)CC(C)C)C CCCCOC=O)CCC)C)))))))C InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 XINCECQTMHSORG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002506 CID_12072 Dihydrocarveol dihydrocarveol|carveol, dihydro|dihydrocaweol|di hydrocarveol|dihydro carveol (neo)|dihydrocalveol|Dihydrocarveol CID_12072 CHEBI:50215 SCHEMBL295511 MolPort-003-927-780 CC(=C)C1CCC(C(C1)O)C CC=C)CCCCCC6)O))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 KRCZYMFUWVJCLI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID002507 CID_21723995 (3R-(3alpha,3Abeta,5beta,6beta,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-ol 5-neocedranol CID_21723995 O[C@H]1C[C@]23C[C@@H]([C@H]1C)C([C@@H]3CC[C@H]2C)(C)C O[C@H]C[C@@]C[C@@H][C@H]6C))C[C@@H]5CC[C@H]8C)))))C)C InChI=1S/C15H26O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,15-/m1/s1 AEJKOZRRMKOBQS-ITTXBHIMSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID002508 CID_12397 1-Pentadecanol 1-pentadecanol|pentadecanol|1-pentadecanol|n-Pentadecanol|pentadecanol|Pentadecanol|Pentadecanol|pentadecan-1-ol|pentadecanol*|1-Pentadecanol CID_12397 CHEMBL26561 CHEBI:77468 ZINC000038141455 333QVA4G2Q SCHEMBL29548 MolPort-003-932-224 CCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCO InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 REIUXOLGHVXAEO-UHFFFAOYSA-N CO IMPPAT3_PHYID002509 CID_527272 m-Mentha-1(7),8-diene m-mentha-1(7),8-diene CID_527272 C=C1CCCC(C1)C(=C)C C=CCCCCC6)C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h10H,1,3-7H2,2H3 IRKOFIFCPOQHKY-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C IMPPAT3_PHYID002510 CID_519843 Santolina alcohol santolina alcohol|Santolina alcohol CID_519843 SCHEMBL11886111 C=CC(C(O)(C)C)C=C(C)C C=CCCO)C)C))C=CC)C InChI=1S/C10H18O/c1-6-9(7-8(2)3)10(4,5)11/h6-7,9,11H,1H2,2-5H3 JWGLVEFPXSKNBN-UHFFFAOYSA-N C=CC;CO;CC=C(C)C IMPPAT3_PHYID002511 CID_522319 Cyclohexane, 1-methylene-4-(1-methylethylidene)- p-mentha-1(7),4(8)-diene CID_522319 SCHEMBL11555837 CC(=C1CCC(=C)CC1)C CC=CCCC=C)CC6))))))C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h3-7H2,1-2H3 JAFDMBBDFYFVAB-UHFFFAOYSA-N CC1CCC(C)CC1 CC1CCC(C)CC1 C=C1CCC(=C)CC1 CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID002512 CID_5352331 Butanoic acid, 3-hexenyl ester, (E)- 3-hexenyl-ester|trans-3-hexenylbutyrate|hexenyl butyrate, trans-3-|(e)-3-hexenyl butyrate CID_5352331 ZINC000001850598 OL7S17GR7U SCHEMBL3944018 CC/C=C/CCOC(=O)CCC CC/C=C/CCOC=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5+ ZCHOPXVYTWUHDS-AATRIKPKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID002513 CID_86753 p-Menth-1-en-9-ol menth-1-en-9-ol (para)|p-menth-1-en-9-ol CID_86753 5F602CF6QF SCHEMBL309591 OCC(C1CCC(=CC1)C)C OCCCCCC=CC6))C)))))C InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3 ZTYHGIAOVUPAAH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID002514 CID_5365069 cis-3-Hexenyl 2-methylbutanoate cis-3-hexenyl 2-methylbutanoate|cis-3-hexenyl 2-methylbutyrate|(z)-3-hexenyl-2-methyl butyrate|(z)-3-hexyl 2-methylbutanoate CID_5365069 CHEBI:172040 N181NM2UXZ SCHEMBL309638 MolPort-006-130-066 CC/C=C\CCOC(=O)C(CC)C CC/C=C\CCOC=O)CCC))C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- JKKGTSUICJWEKB-SREVYHEPSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002515 CID_5367681 cis-3-Hexenyl isovalerate cis-hexenyl isovalerate|(2)-3-hexenyl isovalerate|(z)- hex-3-en-1-yl valerate|(z)-3-hexenyi isovalerate|(z)-3-hexenyl isovalerate|cis-3-hexenyl isovalerate CID_5367681 CHEBI:172060 ZINC000012153709 L9KN8775G8 SCHEMBL573191 CC/C=C\CCOC(=O)CC(C)C CC/C=C\CCOC=O)CCC)C InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5- AIQLNKITFBJPFO-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002516 CID_548927 2,6-Dimethylocta-1,7-diene-3,6-diol 2,6-dimethyl-1,7-octadiene-3,6-diol CID_548927 SCHEMBL942435 C=CC(CCC(C(=C)C)O)(O)C C=CCCCCC=C)C))O))))O)C InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3 HZHJGFRDKJPQPV-UHFFFAOYSA-N C=CC;C=C(C)C;CO IMPPAT3_PHYID002517 CID_519721 p-Mentha-1,5-dien-7-ol 1,5-p-menthadien-7-ol|p-mentha-1,5-dien-7-ol|p-mentha-1, 5-dien-7-ol|p-Mentha-1,5-dien-7-ol CID_519721 OCC1=CCC(C=C1)C(C)C OCC=CCCC=C6))CC)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-5,8,10-11H,6-7H2,1-2H3 QPHLFYOPLZARDQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CO;CC1=CCCC=C1 IMPPAT3_PHYID002518 CID_91746670 Dihydroedulan I dihydroedulan i CID_91746670 C[C@H]1CC[C@H]2[C@@](O1)(C)C=CCC2(C)C C[C@H]CC[C@H][C@@]O6)C)C=CCC6C)C InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1 IVTQSEFLDHBCDZ-DMDPSCGWSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=CC2OCCCC2CC1 CC=CC;COC IMPPAT3_PHYID002519 CID_6435882 cis-3-Hexenyl cis-3-hexenoate (z)-3-hexenyl (z)-3-hexenoate CID_6435882 CHEBI:169312 ZINC000014438663 KNS0IV43AT SCHEMBL890952 MolPort-003-960-156 CC/C=C\CCOC(=O)C/C=C\CC CC/C=C\CCOC=O)C/C=C\CC InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6- UZJQQWFHPLYECS-SFECMWDFSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002520 CID_91749830 Ylanga-2,4-(15)-diene ylanga-2,4(15)-diene CID_91749830 CC(C1CC[C@@]2(C3C1C2C(=C)C=C3)C)C CCCCC[C@@]CC6C4C=C)C=C6))))))C)))))C InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3/t11?,12?,13?,14?,15-/m1/s1 ADVJSMBYHNLAGK-ZPWMNFGTSA-N CC1CCC2C3CCCC2C13 CC1CCC2C3CCCC2C13 C=C1C=CC2C3CCCC2C13 C=C(C)C=CC IMPPAT3_PHYID002521 CID_14190790 (+)-Guaia-6,9-diene guaia-6,9-diene|guaia-6,9-diene|Guaia-6,9-diene|guaia-6,g-diene|guaiα-6,9-diene CID_14190790 CHEBI:49204 ZINC000059778488 SCHEMBL1973124 CC(C1=C[C@H]2[C@@H](C)CC[C@H]2C(=CC1)C)C CCC=C[C@H][C@@H]C)CC[C@H]5C=CC%10))C)))))))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1 RCMUGHFHXFHKNW-QEJZJMRPSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2CCCC2C=CC1 CC=C(C)C;CC(=CC)C IMPPAT3_PHYID002522 CID_91748321 gamma2-Cadinene γ-2-cadinene CID_91748321 CC1=CCC2C(C1)[C@@H](CCC2=C)C(C)C CC=CCCCC6)[C@@H]CCC6=C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,13-15H,4,6-9H2,1-3H3/t13-,14?,15?/m0/s1 YOCDGWMCBBMMGJ-NFOMZHRRSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 C=C(C)C;CC=C(C)C IMPPAT3_PHYID002523 CID_14564587 Mintsulfide mintsulfide|mintsulfide|mint sulpfide|mint sulphide|mintsulphide|mint sulfide|Mintsulfide CID_14564587 CHEBI:168587 CC(C1CCC2(C1C1SC2CCC1=C)C)C CCCCCCC5CSC5CCC6=C))))))))C)))))C InChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 HVLGGQYBXOJMLO-UHFFFAOYSA-N CC1CCC2CC1C1CCCC21 CC1CCC2SC1C1CCCC21 C=C1CCC2SC1C1CCCC21 CSC;C=C(C)C IMPPAT3_PHYID002524 CID_10933071 Cyclohexadecene cyclohexadecene CID_10933071 SCHEMBL109391 C1CCCCCCC/C=C\CCCCCC1 CCCCCCCC/C=C\CCCCCC%16 InChI=1S/C16H30/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-2H,3-16H2/b2-1- ILAJTKAKMVQGNJ-UPHRSURJSA-N C1CCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCC1 C1=CCCCCCCCCCCCCCC1 C/C=C\C IMPPAT3_PHYID002525 CID_545303 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione 7,9-diterbutyl-1-oxaspiro-[4,5]-decα-6,9-diene-2,8-dione CID_545303 CHEBI:88174 SCHEMBL13571242 MolPort-009-680-371 O=C1CCC2(O1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C O=CCCCO5)C=CC=O)C=C6)CC)C)C))))CC)C)C InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3 ZTMZUYHXZPUDRF-UHFFFAOYSA-N CC1CCC2(CC1)CCC(C)C2 OC1CCC2(CC1)CCC(O)O2 O=C1C=CC2(C=C1)CCC(=O)O2 COC(=O)C;CC1=CCC=C(C)C1=O IMPPAT3_PHYID002526 CID_520687 kaur-16-ene kaur-16-ene|16-kaurene CID_520687 C=C1CC23CC1CCC3C1(C(CC2)C(C)(C)CCC1)C C=CCCCC5CCC6CCCC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3 ONVABDHFQKWOSV-UHFFFAOYSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C IMPPAT3_PHYID002527 CID_3033942 Kaurene* kaurene*|Kaurene|kaurene CID_3033942 C[C@H]1CC23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CC=C1)C C[C@H]CCC[C@@H]5CC[C@H]6[C@][C@H]CC%10))CC)C)CC=C6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h5,10,14-17H,6-9,11-13H2,1-4H3/t14-,15-,16+,17-,19+,20?/m0/s1 IODSADAHQKFXES-CCJFMQDPSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC2C(CC1)CCC13CCC(CCC21)C3 CC=CC IMPPAT3_PHYID002528 CID_74292 Dodecanophenone dodecanophenone CID_74292 ZINC000001680442 OX0ME0LZ5A SCHEMBL2124997 MolPort-002-896-378 CCCCCCCCCCCC(=O)c1ccccc1 CCCCCCCCCCCC=O)cccccc6 InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3 DJNJZIFFCJTUDS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID002529 CID_3037582 Galactaric acid mucic acid CID_3037582 CHEMBL1232958 CHEBI:30852 ZINC000012359024 E149J5OTIF SCHEMBL5901 MolPort-003-939-262 O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O O[C@H][C@H]C=O)O))O))[C@H][C@@H]C=O)O))O))O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- DSLZVSRJTYRBFB-DUHBMQHGSA-N CO;CC(=O)O IMPPAT3_PHYID002530 CID_11266523 Cardanol cardanol|cardanol CID_11266523 CHEMBL470680 9H1349HESU SCHEMBL2290369 MolPort-046-426-271 C=CC/C=C\C/C=C\CCCCCCCc1cccc(c1)O C=CC/C=C\C/C=C\CCCCCCCcccccc6)O InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7- JOLVYUIAMRUBRK-UTOQUPLUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;C/C=C\C;cO IMPPAT3_PHYID002531 CID_443639 (-)-Epiafzelechin (-)-epiafzelechin|(-)-epiafzelichin|(-)epiafzelechin|epiafzelechin|(-)-epiafzelechin|epiafazelchin|epiafazelchin|Epiafzelechin|Epiafzelechin,|Epiafzelechin,(_)-|afzelechin, epi (-) CID_443639 CHEMBL159303 CHEBI:31028 ZINC000001721694 SCHEMBL557061 MolPort-003-665-792 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O Occcccc6))[C@H]OcccO)ccc6C[C@H]%10O))))O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 RSYUFYQTACJFML-UKRRQHHQSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID002532 CID_6452209 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol 2-methyl-5-[(8z)-pentadec-8-en-1-yl]benzene-1,3-diol|2-methylcardol|cardol, 2-methyl CID_6452209 CHEMBL470556 SCHEMBL9472734 CCCCCC/C=C\CCCCCCCc1cc(O)c(c(c1)O)C CCCCCC/C=C\CCCCCCCcccO)ccc6)O))C InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8- LDBPJTXLCRXBIJ-HJWRWDBZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C/C=C\C IMPPAT3_PHYID002533 CID_519146 2-Methyleicosane 2-methyl eicosane|2-methyl-eicosane|2-methyleicosane|heneicosane,iso|2-Methyleicosane CID_519146 CHEBI:132293 ZINC000082042139 94A1IJ5F09 SCHEMBL4218791 CCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCC)C InChI=1S/C21H44/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h21H,4-20H2,1-3H3 MLKZKPUBHSWMNA-UHFFFAOYSA-N IMPPAT3_PHYID002534 CHEBI_77524 Hexadecadienoic acid hexadecadienoic acid CCCCCCCCCCC/C=C/C=C/C(=O)O CCCCCCCCCCC/C=C/C=C/C=O)O InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/b13-12+,15-14+ OOJGMLFHAQOYIL-SQIWNDBBSA-N C/C=C/C=C/C(=O)O IMPPAT3_PHYID002535 CID_5281119 Myristoleic acid myristoleic acid|Myristoleic acid CID_5281119 CHEMBL456732 CHEBI:27781 ZINC000004529321 RF23WGD123 SCHEMBL109270 MolPort-003-958-711 CCCC/C=C\CCCCCCCC(=O)O CCCC/C=C\CCCCCCCC=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- YWWVWXASSLXJHU-WAYWQWQTSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID002536 CID_527459 2-Methyltetracosane 2-methyltetracosane|pentacosane, iso CID_527459 CCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3 YNQOGIZOCQEUJR-UHFFFAOYSA-N IMPPAT3_PHYID002537 CID_7745 2-Methyl-1-pentanol 2-methyl pentan-1-ol|pentan-1-ol, 2-methyl CID_7745 CHEMBL1569610 U8933MB30H SCHEMBL22659 MolPort-001-793-729 CCCC(CO)C CCCCCO))C InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 PFNHSEQQEPMLNI-UHFFFAOYSA-N CO IMPPAT3_PHYID002538 CID_68146 3-Pentadecylphenol phenol, 3-pentadecyl CID_68146 CHEMBL34689 CHEBI:174189 ZINC000006845726 J10ATZ45ZU SCHEMBL135991 MolPort-003-959-262 CCCCCCCCCCCCCCCc1cccc(c1)O CCCCCCCCCCCCCCCcccccc6)O InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3 PTFIPECGHSYQNR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID002539 CID_5484006 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside isoquercitroside|Isoquercitroside|isotrifolin|quercitroside, iso CID_5484006 CHEBI:28299 ZINC000013827646 0YX10VRV6J SCHEMBL24608 MolPort-006-123-526 OC[C@H]([C@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O OC[C@H][C@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))O InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 OPJZLUXFQFQYAI-GNPVFZCLSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID002540 CID_21859 16-Methylheptadecanoic acid isostearic acid|Isostearic acid|16-methylheptadecanoic acid|stearic acid, iso CID_21859 CHEMBL1865303 CHEBI:84896 ZINC000004556536 LZM5XA0ILL SCHEMBL15489 MolPort-003-958-795 CC(CCCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCCC=O)O))))))))))))))))C InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) XDOFQFKRPWOURC-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002541 CID_24763 Inulin inulin CID_24763 OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(OC[C@@]8(OC[C@@]9(OC[C@@]%10(OC[C@@]%11(OC[C@@]%12(OC[C@@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@@]%17(OC[C@@]%18(O[C@H]%19O[C@H](CO)[C@H]([C@@H]([C@H]%19O)O)O)O[C@@H]([C@H]([C@@H]%18O)O)CO)O[C@@H]([C@H]([C@@H]%17O)O)CO)O[C@@H]([C@H]([C@@H]%16O)O)CO)O[C@@H]([C@H]([C@@H]%15O)O)CO)O[C@@H]([C@H]([C@@H]%14O)O)CO)O[C@@H]([C@H]([C@@H]%13O)O)CO)O[C@@H]([C@H]([C@@H]%12O)O)CO)O[C@@H]([C@H]([C@@H]%11O)O)CO)O[C@@H]([C@H]([C@@H]%10O)O)CO)O[C@@H]([C@H]([C@@H]9O)O)CO)O[C@@H]([C@H]([C@@H]8O)O)CO)O[C@@H]([C@H]([C@@H]7O)O)CO)O[C@@H]([C@H]([C@@H]6O)O)CO)O[C@@H]([C@H]([C@@H]5O)O)CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO[C@]5(CO[C@]6(CO[C@]7(CO[C@]8(CO[C@]9(CO[C@]%10(CO[C@]%11(CO[C@]%12(CO[C@]%13(CO[C@]%14(CO[C@]%15(CO[C@]%16(CO[C@]%17(CO[C@]%18(CO)O[C@@H]([C@H]([C@@H]%18O)O)CO)O[C@@H]([C@H]([C@@H]%17O)O)CO)O[C@@H]([C@H]([C@@H]%16O)O)CO)O[C@@H]([C@H]([C@@H]%15O)O)CO)O[C@@H]([C@H]([C@@H]%14O)O)CO)O[C@@H]([C@H]([C@@H]%13O)O)CO)O[C@@H]([C@H]([C@@H]%12O)O)CO)O[C@@H]([C@H]([C@@H]%11O)O)CO)O[C@@H]([C@H]([C@@H]%10O)O)CO)O[C@@H]([C@H]([C@@H]9O)O)CO)O[C@@H]([C@H]([C@@H]8O)O)CO)O[C@@H]([C@H]([C@@H]7O)O)CO)O[C@@H]([C@H]([C@@H]6O)O)CO)O[C@@H]([C@H]([C@@H]5O)O)CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO OC[C@H]O[C@][C@H][C@@H]5O))O))OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152+,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228+/m1/s1 JYJIGFIDKWBXDU-MNNPPOADSA-N C1CCC(CC2(CCC3(CCC4(CCC5(CCC6(CCC7(CCC8(CCC9(CCC%10(CCC%11(CCC%12(CCC%13(CCC%14(CCC%15(CCC%16(CCC%17(CCC%18(CCC%19(CCC%20(CCC%21(CCC%22(CCC%23(CCC%24(CCC%25(CCC%26(CCC%27(CCC%28(CCC%29(CCC%30(CCC%31(CCC%32(CCC%33(CCC%34(CCC%35(CCC%36(CCC%37(CCC%38CCCC%38)CCCC%37)CCCC%36)CCCC%35)CCCC%34)CCCC%33)CCCC%32)CCCC%31)CCCC%30)CCCC%29)CCCC%28)CCCC%27)CCCC%26)CCCC%25)CCCC%24)CCCC%23)CCCC%22)CCCC%21)CCCC%20)CCCC%19)CCCC%18)CCCC%17)CCCC%16)CCCC%15)CCCC%14)CCCC%13)CCCC%12)CCCC%11)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3)CCCC2)CC1 C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1 C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1 CO;CO[C@@](C)(C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID002542 CID_68424 Isobutyramide isobutyl amide|isobutylamide|isobutyramide CID_68424 CHEMBL352219 ZINC000001484944 82UOE7B38Z SCHEMBL3323 MolPort-001-780-137 CC(C(=O)N)C CCC=O)N))C InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) WFKAJVHLWXSISD-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID002543 CID_6443006 2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)- 2,4-dodecadienoic acid isobutylamide|n-isobutyldodeca-trans-2,4-dienamide CID_6443006 CHEMBL426912 CHEBI:70101 ZINC000036294914 5F4WO3BVS9 SCHEMBL2262688 MolPort-005-944-951 CCCCCCC/C=C/C=C/C(=O)NCC(C)C CCCCCCC/C=C/C=C/C=O)NCCC)C InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ BBRMJCAPNGJKEM-AQASXUMVSA-N C/C=C/C=C/C(=O)NC IMPPAT3_PHYID002544 CID_5281707 Coumestrol coumesterol|coumestrol|cumestrol|coumesterol|Coumestrol|Cumestrol CID_5281707 CHEMBL30707 CHEBI:3908 ZINC000000001219 V7NW98OB34 SCHEMBL22012 MolPort-003-846-031 Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O Occcccc6)oc=O)cc6occ5cccc6)O InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ZZIALNLLNHEQPJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID002545 CID_5281804 Prunetin biochanin|padmakastein|prunasetin|prunetin|Padmakastein|Prunetin|padmakastein (hydroprunetin)|prunetin (5,4'-dihydroxy-7- methoxyisoflavone) CID_5281804 CHEMBL491174 CHEBI:8600 ZINC000018847044 1TG4H5H11J SCHEMBL73420 MolPort-003-939-175 COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O COcccO)ccc6)occc6=O))cccccc6))O InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 KQMVAGISDHMXJJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002546 CID_19255 Dotriacontanoic acid dotriacontanoic acid|lacceric acid|lacceroic acid|Lacceric acid CID_19255 CHEMBL1917282 CHEBI:76215 PB0234915O SCHEMBL196790 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34) ICAIHSUWWZJGHD-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002547 CID_441916 Cyclamin cyclamin CID_441916 CHEMBL373379 CHEBI:3987 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 JPEQATLMKATGAQ-JOONIPAFSA-N C1CCC(CC2CC(CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=O;COC IMPPAT3_PHYID002548 CID_6441104 Arvenin I 2-o-glucoside of cucurbitacin b|arvenin i CID_6441104 CHEMBL540114 ZINC000067910874 MolPort-039-338-910 OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H][C@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 PQOVWWZVVIGRPP-BBANTJNRSA-N CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=O)C;CC=C(C)C;C/C=C/C(C)=O;COC(C)=O IMPPAT3_PHYID002549 CID_101306925 Arvenin II arvenin ii CID_101306925 CHEMBL4207693 ZINC000067910879 OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H][C@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)CCCOC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 KSENPDOZJGRJHR-GPWVBDSWSA-N CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=O)C;CC=C(C)C;CC(C)=O;COC(C)=O IMPPAT3_PHYID002550 CID_21579640 arvenin III arvenin iii|arvenine iii CID_21579640 CHEMBL538201 ZINC000067902916 MolPort-001-740-978 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1 GOWXUGYRPHOTEQ-QYNXQQORSA-N CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)C;C/C=C/C(C)=O IMPPAT3_PHYID002551 CID_5281316 Cucurbitacin B cucurbitacin b|cucurbitacin-b|curcubitacin b|datiscacin|cucurbitacin B|Cucurbitacin B|cucurbitacins B|cucurbitacins b|Datiscacin CID_5281316 CHEMBL508185 CHEBI:3941 ZINC000004097797 0115W5MABF SCHEMBL231815 MolPort-005-945-347 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@H]O)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 IXQKXEUSCPEQRD-DKRGWESNSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID002552 CID_5281318 Cucurbitacin D cucurbitacin d|cucurbitacin-d|curcubitacin d|elatericin a|cucurbitacin D|Cucurbitacin D|Elatericin A CID_5281318 CHEMBL493646 CHEBI:3943 ZINC000004097799 5I62H4ORC7 SCHEMBL230654 MolPort-005-945-255 O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 SRPHMISUTWFFKJ-QJNWWGCFSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;CC(=O)C;CC=C(C)C;C/C=C/C(C)=O IMPPAT3_PHYID002553 CID_5281319 Cucurbitacin E alpha-elaterin|cucurbitacin e|curcubitacin e|cucurbitacin E|Cucurbitacin E|cucurbitacins E|cucurbitacins e|Elaterin, alpha-|cucurbitacin e (elaterin) CID_5281319 CHEMBL455056 CHEBI:3944 ZINC000004097800 V8A45XYI21 SCHEMBL140616 MolPort-020-005-954 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C=CO)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 NDYMQXYDSVBNLL-MUYMLXPFSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C;CC(=O)C(O)=CC IMPPAT3_PHYID002554 CID_5281321 Cucurbitacin I cucurbitacin i|elatericin b|cucurbitacin I|Cucurbitacin I|Elatericin B|cucurbitacin i (elatericin b)|elatericin b (cucurbitacin i) CID_5281321 CHEMBL387737 CHEBI:3947 ZINC000004097803 SHQ47990PH SCHEMBL2523066 MolPort-023-276-142 OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 NISPVUDLMHQFRQ-MKIKIEMVSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 CC(=O)C(O)=CC;CC=C(C)C;CC(=O)C;C/C=C/C(C)=O;CO IMPPAT3_PHYID002555 CID_441820 Cucurbitacin L cucurbitacin l|cucurbitacin L|Cucurbitacin L|cucurbitacin l (dihydroelatericin b) CID_441820 CHEBI:3949 ZINC000004097806 SCHEMBL4957672 OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 PIGAXYFCLPQWOD-ILFSFOJUSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 CC(=O)C(O)=CC;CC=C(C)C;CC(=O)C;CC(C)=O;CO IMPPAT3_PHYID002556 CID_180535 23,24-dihydrocucurbitacin D cucurbitacin r|Cucurbitacin R CID_180535 CHEMBL564629 CHEBI:62218 ZINC000031159436 SCHEMBL10307357 O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 ITMUUFDDBRYVNJ-VOKXYEOFSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;CC(=O)C;CC=C(C)C;CC(C)=O IMPPAT3_PHYID002557 CID_102007423 Anagalloside B anagalloside b CID_102007423 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H96O27/c1-52(2)13-14-57-23-77-58(31(57)15-52)12-8-30-53(3)10-9-33(54(4,22-62)29(53)7-11-55(30,5)56(58,6)16-32(57)64)82-50-45(85-49-42(73)39(70)36(67)26(18-60)79-49)37(68)28(21-76-50)81-51-46(84-47-40(71)34(65)24(63)20-75-47)43(74)44(27(19-61)80-51)83-48-41(72)38(69)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3/t24-,25-,26-,27-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 CLKWJGZDAVWDQK-RBCBGVIXSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C(CC4CCCCC4)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1 C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;COC IMPPAT3_PHYID002558 CID_2353 Berberine berbericine|berberine|umbellatine|berberine|Umbellatine CID_2353 CHEMBL295124 CHEBI:16118 ZINC000003779067 0I8Y3P32UF SCHEMBL25632 MolPort-002-507-191 COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1 COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 YBHILYKTIRIUTE-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;c[n+](c)C;c1cOCO1 IMPPAT3_PHYID002559 CID_19009 Palmatine berbericinine|gindarinine|palmatine|palmitine|Palmatine CID_19009 CHEMBL206106 CHEBI:16096 ZINC000000608233 G50C034217 SCHEMBL562120 MolPort-002-507-435 COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(OC)c(cc1)OC COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 QUCQEUCGKKTEBI-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C IMPPAT3_PHYID002560 CID_73337 Magnoflorine escholine|Escholine|magnoflorine|Magnoflorine|Magnoflorine|thalictrin|Thalictrin|thalictrine|Thalictrine|magno-florine|escholine(magnoflorine) CID_73337 CHEMBL235428 CHEBI:6641 ZINC000000519823 NI8K6962K4 MolPort-001-728-145 COc1ccc2c(-c3c(O)c(OC)cc4c3[C@H](C2)[N+](C)(C)CC4)c1O COccccc-ccO)cOC))ccc6[C@H]C%10)[N+]C)C)CC6))))))))))c6O InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 YLRXAIKMLINXQY-ZDUSSCGKSA-O C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+](C)(C)C IMPPAT3_PHYID002561 CID_72310 Columbamine columbamine|columbanine|columbanine CID_72310 CHEMBL400345 CHEBI:15920 ZINC000000338120 7T4808FEJW SCHEMBL422073 MolPort-002-523-367 COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)c(OC)c(cc1)OC COcccCC[n+]c-c6cc%10O))))cccc6)cOC))ccc6))OC InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 YYFOFDHQVIODOQ-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID002562 CID_5311359 C15H18O7.C15H16O6 picrotoxin|picrotoxin (sesquiterpene glycoside) CID_5311359 SCHEMBL199981 CC(=C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O.O=C1O[C@H]2[C@H]([C@@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C CC=C)[C@@H][C@@H]OC=O)[C@H]5[C@][C@][C@@H]7OC=O)[C@@]5[C@@H]C8)O3))))))C))O.O=CO[C@H][C@H][C@@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7+,8+,9-,13-,14-,15+;6-,7+,8+,9+,10-,13-,14-,15+/m11/s1 VJKUPQSHOVKBCO-NGKRNLQBSA-N C=C(C)C;COC(=O)C;C[C@H]1O[C@@]12CCOC2=O;CO IMPPAT3_PHYID002563 CID_30358 Menisperine menispermine CID_30358 CHEMBL175775 COc1ccc2c(-c3c(OC)c(OC)cc4c3C(C2)[N+](C)(C)CC4)c1O COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 XQINTCORIZHGFD-UHFFFAOYSA-O C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;C[N+](C)(C)C;cO IMPPAT3_PHYID002564 CID_442292 Picrotoxinin picrotoxinin|Picrotoxinin CID_442292 CHEMBL47244 CHEBI:8206 ZINC000004098166 9K011NUF0R SCHEMBL559915 MolPort-003-665-527 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O CC=C)[C@@H][C@H]OC=O)[C@@H]5[C@][C@][C@@H]7OC=O)[C@@]5[C@@H]C8)O3))))))C))O InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 PIMZUZSSNYHVCU-YKWPQBAZSA-N CC1CC2CC1C1CC3CC34C(C)CC2C14 OC1OC2CC1C1CC3OC34C(O)OC2C14 O=C1OC2CC1C1CC3OC34C(=O)OC2C14 C=C(C)C;COC(=O)C;C[C@H]1O[C@@]12CCOC2=O;CO IMPPAT3_PHYID002565 CID_49769861 (-)-8-Oxotetrahydropalmatine (-)-8-oxotetrahydropalmatine|8-oxotetrahydropalmatine|(-)-8-oxotetrahydropalmatine|(-)8-oxotetrahydropalmatine CID_49769861 Oc1cc2CCN3C(c2cc1O)Cc1c(C3=O)c(O)c(cc1)O OcccCCNCc6cc%10O))))CccC6=O))cO)ccc6))O InChI=1S/C17H15NO5/c19-12-2-1-9-5-11-10-7-14(21)13(20)6-8(10)3-4-18(11)17(23)15(9)16(12)22/h1-2,6-7,11,19-22H,3-5H2 WEDCJRJAWKSVRD-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2CC2C3CCCCC3CCN12 O=C1c2ccccc2CC2c3ccccc3CCN12 cO;cC(=O)N(C)C IMPPAT3_PHYID002566 CID_11141871 Methyl picrotoxate methyl picrotoxate|Methyl picrotoxate CID_11141871 ZINC000038296648 COC(=O)[C@H]1[C@H](C(=C)C)[C@H]2O[C@H]3C[C@]1(O)[C@]1([C@@H]2OC(=O)[C@@]31O)C COC=O)[C@H][C@H]C=C)C))[C@H]O[C@H]C[C@]7O)[C@][C@@H]7OC=O)[C@@]85O)))))C InChI=1S/C16H20O7/c1-6(2)8-9(12(17)21-4)15(19)5-7-16(20)13(18)23-11(10(8)22-7)14(15,16)3/h7-11,19-20H,1,5H2,2-4H3/t7-,8-,9+,10?,11+,14+,15+,16-/m0/s1 QYUXGWKGANGESL-LWNCMZFQSA-N CC1CC2C3CCC4CC(C3)C1C42 OC1OC2C3CCC4CC(O3)C1C42 O=C1OC2C3CCC4CC(O3)C1C42 COC(C)=O;C=C(C)C;COC;CO;COC(=O)C IMPPAT3_PHYID002567 CID_10926678 8-Oxypalmatine oxypalmatine|Oxypalmatine CID_10926678 CHEMBL3950972 ZINC000014620310 MolPort-039-338-893 COc1cc2CCn3c(-c2cc1OC)cc1c(c3=O)c(OC)c(cc1)OC COcccCCnc-c6cc%10OC)))))cccc6=O))cOC))ccc6))OC InChI=1S/C21H21NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,9-11H,7-8H2,1-4H3 MZIUUCTTWZPXOV-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2CC2C3CCCCC3CCN12 O=c1c2ccccc2cc2n1CCc1ccccc1-2 cOC;cn(c)C;c=O IMPPAT3_PHYID002568 CID_830726 (4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one stepharine|Stepharine CID_830726 CHEMBL463957 ZINC000026787150 COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@@H]3NCC2 COccOC))cccc6CC=CC=O)C=C6)))))C[C@@H]5NCC9 InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m0/s1 OGJKMZVUJJYWKO-ZDUSSCGKSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(C=C1)CC1NCCc3cccc2c31 cOC;O=C1C=CCC=C1;CNC IMPPAT3_PHYID002569 CID_442291 Picrotin picrotin CID_442291 CHEMBL478523 CHEBI:8205 ZINC000003995861 U06Z6QD7N2 SCHEMBL1688919 MolPort-003-665-993 O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C O=CO[C@@H][C@H][C@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 RYEFFICCPKWYML-QCGISDTRSA-N CC1CC2CC1C1CC3CC34C(C)CC2C14 OC1OC2CC1C1CC3OC34C(O)OC2C14 O=C1OC2CC1C1CC3OC34C(=O)OC2C14 COC(=O)C;CO;C[C@H]1O[C@@]12CCOC2=O IMPPAT3_PHYID002570 CID_44263865 Bromelain bromelain CID_44263865 CHEBI:53469 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)NC(=O)C OC[C@H]O[C@@H]O[C@@H][C@@H]CO))OC[C@@H][C@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))NC=O)C))))O))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))NC=O)C InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1 UNMLVGNWZDHBRA-UFAVQCRNSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCCC4CC4CCCCC4)CC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1 CO;CO[C@@H](C)OC;COC(O)C;CC(=O)NC;CO[C@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID002571 CID_66193 Butane-2,3-diyl diacetate butane-2,3-diol diacetate CID_66193 SCHEMBL9720211 CC(C(OC(=O)C)C)OC(=O)C CCCOC=O)C)))C))OC=O)C InChI=1S/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3 VVSAAKSQXNXBML-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002572 CID_61592 Ethyl 3-(methylthio)propionate ethyl-β-methyl- thiopropionate|ethyl 3-(methylthio)propanoate|ethyl 3-(methy1thio)propanoate|ethyl 3-methyl thiopropionate CID_61592 CHEBI:87503 ZINC000001648986 1AVT374NII SCHEMBL1448036 MolPort-003-960-097 CSCCC(=O)OCC CSCCC=O)OCC InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 YSNWHRKJEKWJNY-UHFFFAOYSA-N CSC;COC(C)=O IMPPAT3_PHYID002573 CID_5351516 Ergosterol peroxide ergosterol peroxide|ergosterol-5,8-peroxide CID_5351516 CHEMBL434750 CHEBI:65858 ZINC000038139718 UG9TN81TGH SCHEMBL3281353 MolPort-039-338-362 O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C O[C@H]CC[C@][C@@]C6)OO[C@@][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))C=C6))))))C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 VXOZCESVZIRHCJ-KGHQQZOUSA-N C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1 C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1 C1=CC23OOC14CCCCC4C2CCC1CCCC13 CO;COOC;C/C=C/C;CC=CC IMPPAT3_PHYID002574 CID_241572 Stigmastanol dihydrositosterol|Stigmastanol|stigmastanol|sitostanol CID_241572 CHEMBL252364 CHEBI:89400 ZINC000004706381 C2NJ9WO6O7 SCHEMBL133725 MolPort-006-110-310 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 LGJMUZUPVCAVPU-HRJGVYIJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID002575 CID_10886 Pentyl hexanoate amyl-caproate|amyl hexanoate|pentyl hexanoate CID_10886 CHEMBL3187784 ZINC000001677789 5M61M1AL1H SCHEMBL333234 CCCCCOC(=O)CCCCC CCCCCOC=O)CCCCC InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3 WRFZKAGPPQGDDQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002576 CID_11593 Acetoxyacetone acetoxyacetone|acetol acetate CID_11593 CHEBI:173422 ZINC000001640814 CM71768T6Q SCHEMBL36403 MolPort-003-925-023 CC(=O)OCC(=O)C CC=O)OCC=O)C InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 DBERHVIZRVGDFO-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID002577 CID_19309 Furaneol 2,5-dimethyl-4-hydroxy-3(2h)-furanone|4-hydroxy-25-dimethyl-32h-furanone|2,5-dimethyl-4-hydroxy-3(2H)-furanone|furaneol|2,5-dimethyl-4-hydroxy-3( 2h)-furanone|unknown (furaneol analogue) CID_19309 CHEMBL3186302 CHEBI:76247 20PI8YZP7A SCHEMBL57008 MolPort-003-930-008 CC1OC(=C(C1=O)O)C CCOC=CC5=O))O))C InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INAXVXBDKKUCGI-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1C=COC1 CC1=C(O)C(=O)CO1 IMPPAT3_PHYID002578 CID_3044055 5-Stigmastene-3-beta,7-alpha-diol dibenzoate 5-stigmastene-3-beta-7-alpha-diol CID_3044055 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](C=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]C=C[C@]6C)CC[C@@H]C6)OC=O)cccccc6))))))))))))))OC=O)cccccc6))))))))))))))))))C InChI=1S/C43H58O4/c1-7-30(28(2)3)19-18-29(4)35-20-21-36-39-37(23-25-43(35,36)6)42(5)24-22-34(46-40(44)31-14-10-8-11-15-31)26-33(42)27-38(39)47-41(45)32-16-12-9-13-17-32/h8-17,27-30,34-39H,7,18-26H2,1-6H3/t29-,30-,34+,35-,36+,37+,38-,39+,42+,43-/m1/s1 FDIZXNOBYCOWMJ-VLUMIAMYSA-N CC(CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1 OC(OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1 O=C(OC1CCC2C(=CC(OC(=O)c3ccccc3)C3C4CCCC4CCC23)C1)c1ccccc1 cC(=O)OC;CC(=CC)C IMPPAT3_PHYID002579 CID_42608287 (E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid ananasic-acid|ananasic acid (3β, 11α, 15α-trihydroxy-cycloart-24-en-26-oic acid)|ananasic acid (3β, 11α, 15α-trihydroxy-cycloart-24-en-26-oic acid)|ananasic acid CID_42608287 C[C@@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)O)CC/C=C(/C(=O)O)\C C[C@@H][C@H]C[C@@H][C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C))O))))CC/C=C/C=O)O))\C InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1 ITIWNCJDHYQADX-MYPSPUFHSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C/C=C(\C)C(=O)O;CO IMPPAT3_PHYID002580 CID_6581 Acrylic acid acrylic acid|acrylic-acid CID_6581 CHEMBL1213529 CHEBI:18308 ZINC000000895281 J94PBK7X8S SCHEMBL4482 MolPort-000-871-611 OC(=O)C=C OC=O)C=C InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) NIXOWILDQLNWCW-UHFFFAOYSA-N C=CC(=O)O IMPPAT3_PHYID002581 CID_11543 2-Methylpentan-2-ol 2-methyl-2- pentanol|2-methyl pentan-2-ol CID_11543 CHEMBL450417 ZINC000001648167 HU2SO831KP SCHEMBL12496 MolPort-001-783-732 CCCC(O)(C)C CCCCO)C)C InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 WFRBDWRZVBPBDO-UHFFFAOYSA-N CO IMPPAT3_PHYID002582 CID_6493 3-Methyl-3-pentanol 3-methyl pentan-3-ol CID_6493 CHEMBL506184 ZINC000001701824 SR4551FEKB SCHEMBL23931 MolPort-001-782-783 CCC(CC)(O)C CCCCC))O)C InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 FRDAATYAJDYRNW-UHFFFAOYSA-N CO IMPPAT3_PHYID002583 CID_167540 Methylthiomethyl Acetate acetic acid methyl-thio-methyl ester CID_167540 ZINC000002545384 SCHEMBL2951968 MolPort-006-390-462 CSCOC(=O)C CSCOC=O)C InChI=1S/C4H8O2S/c1-4(5)6-3-7-2/h3H2,1-2H3 LCUMNXCSNFGGGH-UHFFFAOYSA-N CSCOC(C)=O IMPPAT3_PHYID002584 CID_8821 Ethyl acrylate acrylic acid ethyl ester|ethyl acrylate CID_8821 CHEMBL52084 CHEBI:82327 ZINC000001586528 71E6178C9T SCHEMBL3180 MolPort-001-773-528 CCOC(=O)C=C CCOC=O)C=C InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 JIGUQPWFLRLWPJ-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID002585 CID_7294 Methyl acrylate acrylic acid methyl ester CID_7294 CHEMBL9019 CHEBI:82482 ZINC000001608901 WC487PR91H SCHEMBL9108 MolPort-000-872-066 COC(=O)C=C COC=O)C=C InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 BAPJBEWLBFYGME-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID002586 CID_31266 Allyl hexanoate allyl hexanoate CID_31266 CHEMBL2229585 CHEBI:171771 ZINC000001577275 3VH84A363D SCHEMBL21086 MolPort-003-959-946 CCCCCC(=O)OCC=C CCCCCC=O)OCC=C InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 RCSBILYQLVXLJG-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID002587 CID_5281223 Antheraxanthin (9e)-antheraxanthin|antheraxanthin|antheraxanthin CID_5281223 CHEBI:27867 ZINC000008214964 0306J2L3DV SCHEMBL96300 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 OFNSUWBAQRCHAV-OYQUVCAXSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C)C)C;CO IMPPAT3_PHYID002588 CID_134781708 (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol auroxanthin|auroxanthin CID_134781708 O[C@@H]1C[C@@]2(C)OC(C=C2C(C1)(C)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C O[C@@H]C[C@@]C)OCC=C5CC9)C)C))))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))\C)))))\C))))))/C)))))/C InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33?,34?,39+,40+/m0/s1 YLUSVJDFTAATNS-RFIAJWJGSA-N C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1 C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1 C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1 CO;COC;CC=C(C)C;C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C IMPPAT3_PHYID002589 CID_11670 2,3-Dimethyl-2-butanol 2,3-dimethylbutan-2-ol|butan-2-ol,2,3-dimethyl CID_11670 ZINC000001640826 ZWE5U7S6W9 SCHEMBL22975 CC(C(O)(C)C)C CCCO)C)C))C InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3 IKECULIHBUCAKR-UHFFFAOYSA-N CO IMPPAT3_PHYID002590 CID_6560 Isobutanol isobutanol|2-methyl-1-propanol|isobutyl alcohol|2-methylpropan- 1-0l|2-methyl propan-1-ol|2-methylpropan-1-ol|butanol(iso)|2-methyl propano CID_6560 CHEMBL269630 CHEBI:46645 ZINC000001687155 56F9Z98TEM SCHEMBL969 MolPort-001-785-833 OCC(C)C OCCC)C InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 ZXEKIIBDNHEJCQ-UHFFFAOYSA-N CO IMPPAT3_PHYID002591 CID_6386 tert-Butanol 2-methyl-propan-2-ol|butanol(tert) CID_6386 CHEMBL16502 CHEBI:45895 ZINC000001680021 MD83SFE959 SCHEMBL282 MolPort-001-783-135 CC(O)(C)C CCO)C)C InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 DKGAVHZHDRPRBM-UHFFFAOYSA-N CO IMPPAT3_PHYID002592 CID_5281235 beta-Cryptoxanthin 2-cryptoxanthin|beta-cryptoxanthin|cryptoxanthin|crytoxanthin|cryptoxanthin|Cryptoxanthin|Cryptoxanthin, beta-|Cryptoxanthine,β-|β-cryptoxanthin|β-crytoxanthin|cryptoxanthine CID_5281235 CHEBI:10362 ZINC000004097702 6ZIB13GI33 SCHEMBL24469 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 DMASLKHVQRHNES-FKKUPVFPSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CO;CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C)C)C IMPPAT3_PHYID002593 CID_12777 delta-Octalactone δ-octalactone|delta-octalactone|delta octalactone CID_12777 CHEMBL3182050 8AA944C37V SCHEMBL310717 MolPort-003-987-760 CCCC1CCCC(=O)O1 CCCCCCCC=O)O6 InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3 FYTRVXSHONWYNE-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID002594 CID_529299 Hexanoic acid, 5-(acetyloxy)-, ethyl ester delta-acetoxy caproic acid ethyl ester CID_529299 SCHEMBL7028935 CCOC(=O)CCCC(OC(=O)C)C CCOC=O)CCCCOC=O)C)))C InChI=1S/C10H18O4/c1-4-13-10(12)7-5-6-8(2)14-9(3)11/h8H,4-7H2,1-3H3 CVPZALWMCZAWPB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002595 CID_539496 Octanoic acid, 5-(acetyloxy)-, methyl ester delta-acetoxy octanoic acid methyl ester CID_539496 CCCC(OC(=O)C)CCCC(=O)OC CCCCOC=O)C)))CCCC=O)OC InChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3 HDTOWGXOBDOTGE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002596 CID_8025 Ethyl formate ethyl formate b|ethyl formate|ethyl formate|ethyl formate* CID_8025 CHEMBL44215 CHEBI:52342 ZINC000001648253 0K3E2L5553 SCHEMBL453 MolPort-001-766-723 CCOC=O CCOC=O InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 WBJINCZRORDGAQ-UHFFFAOYSA-N COC=O IMPPAT3_PHYID002597 CID_7344 Ethyl lactate ethyl 2-hydroxypropanoate|ethyl lactate CID_7344 CHEMBL3186323 CHEBI:78321 F3P750VW8I SCHEMBL22598 MolPort-003-987-137 CCOC(=O)C(O)C CCOC=O)CO)C InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3 LZCLXQDLBQLTDK-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID002598 CID_5281238 Flavoxanthin flavonxanthin|flavoxanthin|Flavoxanthin CID_5281238 CHEBI:5087 ZINC000008221215 S1D2WO17XX SCHEMBL42191 C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C C/C=C\C=C\C=C\C=C\C=C\[C@H]C=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))O)))C)))))\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1 JRHJXXLCNATYLS-NGZWBNMCSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1C=CCCC1 C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C;CC(=CC)C;COC;CO IMPPAT3_PHYID002599 CID_16821 gamma-Dodecalactone gamma-dodecalactone|γ-dodecalactone|gamma dodecalactone|gamma-Dodecalactone CID_16821 CHEMBL195215 CHEBI:171837 YX9N4581LU SCHEMBL111041 MolPort-003-925-080 CCCCCCCCC1CCC(=O)O1 CCCCCCCCCCCC=O)O5 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 WGPCZPLRVAWXPW-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID002600 CID_7704 gamma-Octalactone γ-octalactone|gamma-octalactone|gamma octalactone|octalactone,gamma|yoctalactone CID_7704 CHEMBL3559967 CHEBI:145738 UHD6M52X0K SCHEMBL111822 MolPort-001-786-937 CCCCC1CCC(=O)O1 CCCCCCCC=O)O5 InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3 IPBFYZQJXZJBFQ-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID002601 CID_97747 2(3H)-Furanone, 5-dodecyldihydro- gamma palmitolactone|4-hexadecanolide [γ-palmitolactone]|γ-palmitolactone CID_97747 CHEBI:170094 SCHEMBL1029290 CCCCCCCCCCCCC1CCC(=O)O1 CCCCCCCCCCCCCCCC=O)O5 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 SRIFJCOBFTWCTM-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID002602 CID_11583 2-Hexanone 2-hexanone|hexan-2-one CID_11583 CHEMBL195861 CHEBI:89206 ZINC000002034597 6QDY60NH6N SCHEMBL43282 MolPort-001-759-240 CCCCC(=O)C CCCCC=O)C InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 QQZOPKMRPOGIEB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002603 CID_12178 3-Hexanol hexan-3-ol|3-hexanol|3-hexen-1-ol*|3-hexenoi”|3-hexenol* CID_12178 CHEMBL46678 CHEBI:88653 I1ZTO95J84 SCHEMBL15033 MolPort-001-759-239 CCCC(CC)O CCCCCC))O InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 ZOCHHNOQQHDWHG-UHFFFAOYSA-N CO IMPPAT3_PHYID002604 CID_11509 3-Hexanone 3-hexanone|hexan-3-one CID_11509 CHEMBL3184187 CHEBI:89891 ZINC000002034635 P601A79G79 SCHEMBL107318 MolPort-001-783-787 CCCC(=O)CC CCCC=O)CC InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 PFCHFHIRKBAQGU-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002605 CID_10957 Isobutyl formate 2-methylopropyl-formate|isobutyl formate CID_10957 CHEBI:173348 ZINC000001867146 6OCL1KXH0Q SCHEMBL25812 O=COCC(C)C O=COCCC)C InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3 AVMSWPWPYJVYKY-UHFFFAOYSA-N COC=O IMPPAT3_PHYID002606 CID_12044 Isopropyl isobutyrate isopropyl isobutyrate|isopropyl-isobutyrate CID_12044 ZINC000002034380 IB2671N3UT SCHEMBL295903 CC(OC(=O)C(C)C)C CCOC=O)CC)C))))C InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 WVRPFQGZHKZCEB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002607 CID_5281224 Astaxanthin astaxanthin|astaxanthin (carotinoid)|astaxanthin (carotinoid) CID_5281224 CHEMBL1255871 CHEBI:40968 ZINC000100042059 8XPW32PR7I SCHEMBL20047 MolPort-006-069-279 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)C=O)[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)[C@H]CC6C)C)))O)))))))\C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 MQZIGYBFDRPAKN-UWFIBFSHSA-N CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1 OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1 O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1 CC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C(=O)C)C)=C(C)C(=O)C;CO IMPPAT3_PHYID002608 CID_7943 Dimethyl malonate malonic acid dimethyl ester CID_7943 CHEMBL1986332 ZINC000000388229 EM8Y79998C SCHEMBL53913 MolPort-001-761-078 COC(=O)CC(=O)OC COC=O)CC=O)OC InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 BEPAFCGSDWSTEL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002609 CID_6584 Methyl acetate methyl acetate|methylacetate CID_6584 CHEMBL14079 CHEBI:77700 ZINC000001597766 W684QT396F SCHEMBL3650 MolPort-001-783-796 COC(=O)C COC=O)C InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 KXKVLQRXCPHEJC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002610 CID_7824 Methyl hexanoate methyl hexanoate CID_7824 CHEBI:77322 ZINC000001680660 246364VPJS SCHEMBL124681 MolPort-003-927-919 CCCCCC(=O)OC CCCCCC=O)OC InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 NUKZAGXMHTUAFE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002611 CID_11160 Methyl isovalerate methyl isovalerate|methyl 3-methylbutanoate CID_11160 CHEBI:89832 ZINC000000391144 QPS4788198 SCHEMBL112862 MolPort-003-930-982 COC(=O)CC(C)C COC=O)CCC)C InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 OQAGVSWESNCJJT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002612 CID_69027 Methyl pivalate methyl pivalate CID_69027 CHEMBL32422 ZINC000000391896 BFX9W386OX SCHEMBL15139 MolPort-000-157-639 COC(=O)C(C)(C)C COC=O)CC)C)C InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3 CNMFHDIDIMZHKY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002613 CID_5376325 Mutatoxanthin mutatoxanthin|Mutatoxanthin CID_5376325 SCHEMBL2958237 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CC(CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))O)))))))\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ IFYMEZNJCAQUME-OMSIYMKDSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C)C)C;CC=C(C)C;COC;CO IMPPAT3_PHYID002614 CID_11614 Butyl formate n-butyl formate|butyl formate CID_11614 CHEMBL2270394 CHEBI:88514 ZINC000001867147 0Y9MZ7VM9P SCHEMBL5847 MolPort-001-783-799 CCCCOC=O CCCCOC=O InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 NMJJFJNHVMGPGM-UHFFFAOYSA-N COC=O IMPPAT3_PHYID002615 CID_7997 Propyl acetate n-propyl acetate|propyl acetate CID_7997 CHEMBL44857 CHEBI:40116 ZINC000001697403 4AWM8C91G6 SCHEMBL14991 MolPort-001-768-946 CCCOC(=O)C CCCOC=O)C InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 YKYONYBAUNKHLG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002616 CID_8073 Propyl formate n-propyl formate CID_8073 CHEMBL2270393 CHEBI:173323 ZINC000002041068 WO1ARV6GTW SCHEMBL18445 CCCOC=O CCCOC=O InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 KFNNIILCVOLYIR-UHFFFAOYSA-N COC=O IMPPAT3_PHYID002617 CID_101526842 Neochrome neochrome CID_101526842 C/C(=C\C=C\C=C(\C=C\C=C(/C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C C/C=C\C=C\C=C\C=C\C=C/CC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))\C)))))/C))))))/C=C/C=C/C=C=CCC)C)C[C@@H]C[C@@]6C)O)))O)))))))\C InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20-/t22?,32-,33-,34?,39+,40+/m0/s1 ZVKXPPXCNUMUOR-WYZRDEAWSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC=CC=CC=CC1C=C2CCCCC2O1)=C1CCCCC1 CC(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C)C;CC=C(C)C;COC;CO IMPPAT3_PHYID002618 CID_5281247 all-trans-Neoxanthin neoxanthin CID_5281247 ZINC000008221256 SCHEMBL97606 C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C=CCC)C)C[C@@H]C[C@@]6C)O)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 PGYAYSRVSAJXTE-CLONMANBSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCCCC1O2)=C1CCCCC1 CC(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C)C;CO IMPPAT3_PHYID002619 CID_5280789 Neurosporene neurosporene CID_5280789 CHEBI:16833 ZINC000008219923 SCHEMBL323577 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=C\CCC=CC)C)))))/C)))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ ATCICVFRSJQYDV-XILUKMICSA-N C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID002620 CID_6276 1-Pentanol 1-pentanol|amyl alcohol|amyl-alcohol|amyl alcohol|n-amylalcohol|pentan-1-ol|1-Pentanol CID_6276 CHEMBL14568 CHEBI:44884 ZINC000001687154 M9L931X26Y SCHEMBL10668 MolPort-001-783-728 CCCCCO CCCCCO InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 AMQJEAYHLZJPGS-UHFFFAOYSA-N CO IMPPAT3_PHYID002621 CID_6436722 Phytofluene phytofluene|Phytofluene CID_6436722 CHEBI:28129 6NUO4W7YQ6 SCHEMBL2832254 C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\CC/C=C/CCC=CC)C)))))\C)))))/C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ OVSVTCFNLSGAMM-OUOOUFEBSA-N C/C(C)=C\C=C\C=C(C)\C=C\C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002622 CID_849 Pipecolic acid pipecolic acid|Pipecolic acid|pipecolic acid, l-|pipecolinic acid|l-pipecolic acid|Pipecolic acid, L- CID_849 CHEMBL308408 CHEBI:17964 H254GW7PVV SCHEMBL22016 MolPort-000-165-545 OC(=O)C1CCCCN1 OC=O)CCCCCN6 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CC(=O)O;CNC IMPPAT3_PHYID002623 CID_12756 gamma-Caprolactone γ-caprolactone|gamma-hexalactone|hexalactone, gamma|5-ethyldihydro-2(3h)-furanone (γ-caprolactone)|y•hexalactone CID_12756 CHEMBL192458 CHEBI:85235 J16NAT1G41 SCHEMBL36360 MolPort-001-769-670 CCC1CCC(=O)O1 CCCCCC=O)O5 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID002624 CID_867 Malonic acid malonic acid CID_867 CHEMBL7942 CHEBI:30794 ZINC000000895212 9KX7ZMG0MK SCHEMBL336 MolPort-000-156-711 OC(=O)CC(=O)O OC=O)CC=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002625 CID_12112747 Luteoxanthin luteoxanthin|Luteoxanthin|luteoxanthin CID_12112747 SCHEMBL980775 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\CC=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40-/m0/s1 YNNRPBRNWWIQPQ-MAAFUUECSA-N C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C;CC=C(C)C;COC;CO IMPPAT3_PHYID002626 CID_448438 Violaxanthin violaxanthin CID_448438 CHEBI:35288 ZINC000008221270 51C926029A SCHEMBL97720 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 SZCBXWMUOPQSOX-WVJDLNGLSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2 CC(/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID002627 CID_5280788 zeta-Carotene zeta-carotene|ζ- carotene|ζ-carotene|ξ-carotene|xi-carotene CID_5280788 CHEBI:28068 ZINC000008219885 SCHEMBL2836986 C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\CC/C=C/CCC=CC)C)))))\C)))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ BIWLELKAFXRPDE-WTXAYMOSSA-N C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002628 CID_5379081 5,7-Dihydroxy-3,6,8-trimethoxyflavone araneol CID_5379081 ZINC000014645339 SCHEMBL8049833 COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccccc1)OC COccO)cOC))ccc6O))c=O)cco6)cccccc6)))))))OC InChI=1S/C18H16O7/c1-22-16-11(19)10-12(20)17(23-2)14(9-7-5-4-6-8-9)25-15(10)18(24-3)13(16)21/h4-8,19,21H,1-3H3 IAAZHANNYDYGRX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002629 CID_5491522 Araneosol araneosol CID_5491522 ZINC000014437227 SCHEMBL22361649 MolPort-035-705-977 COc1ccc(cc1)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC COcccccc6))coccOC))cO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C19H18O8/c1-23-10-7-5-9(6-8-10)15-18(25-3)13(21)11-12(20)17(24-2)14(22)19(26-4)16(11)27-15/h5-8,20,22H,1-4H3 UZIFGCHUAVTVIL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID002630 CID_54709865 Helipyrone helipyrone|Helipyrone CID_54709865 CHEMBL225422 CHEBI:175087 ZINC000015268745 SCHEMBL16416503 CCc1oc(=O)c(c(c1C)O)Cc1c(=O)oc(c(c1O)C)CC CCcoc=O)ccc6C))O))Ccc=O)occc6O))C))CC InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3 BYRZLWJKTOLLBX-UHFFFAOYSA-N CC1CCCCC1CC1CCCCC1C OC1OCCCC1CC1CCCOC1O O=c1occcc1Cc1cccoc1=O coc;c=O;cO IMPPAT3_PHYID002631 CID_181107 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy- 5-methoxy-7-hydroxyphthalide CID_181107 CHEMBL507369 ZINC000000384864 SCHEMBL2060277 MolPort-003-822-957 COc1cc(O)c2c(c1)COC2=O COcccO)ccc6)COC5=O InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3 DQVAVEZQPWBKEW-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCc2ccccc21 cOC;cO;cC(=O)OC IMPPAT3_PHYID002632 CID_11138655 Occidentalol occidentalol|occidentalol|Occidentalol CID_11138655 ZINC000015206763 M413F1EX1M SCHEMBL6511459 CC1=CC=C[C@@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C CC=CC=C[C@@][C@H]6C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-6,8,12-13,16H,7,9-10H2,1-4H3/t12-,13+,15+/m1/s1 AMZWKSYAMHGGSR-IPYPFGDCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2C=C1 CC1=CC=CCC1;CO IMPPAT3_PHYID002633 CAS_135118-52-4 14-Hydroxi-δ-cadinene 14-hydroxi-δ-cadinene|14-hydroxy-delta-cadinene|14-hydroxy-∆-cadinene|14-hydroxy- δ -cadinene|14-hydroxy-δ-cadinene|((8R,8aS)-8-Isopropyl-5-methyl-3,4,6,7,8,8a-hexahydronaphthalen-2-yl)methanol OCC1=CC2C(=C(C)CCC2C(C)C)CC1 OCC=CCC=CC)CCC6CC)C))))))CC6 InChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h8,10,13,15-16H,4-7,9H2,1-3H3 PSCGCYQLAZATGE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CO;CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID002634 CID_107412 Beyerene beyerene|15-beyerene CID_107412 C[C@@]12CC[C@@H]3[C@](C2)(C=C1)CC[C@H]1[C@@]3(C)CCCC1(C)C C[C@]CC[C@@H][C@]C6)C=C7))CC[C@H][C@@]6C)CCCC6C)C InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1 GXMKKDDGINQVBE-LHDHZVESSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CC=CC IMPPAT3_PHYID002635 CID_521318 (-)-Isokaurene isokaurene|Isophyllocladene|kaur-15-ene|isokaurene* CID_521318 CHEBI:144262 CC1=CC23CC1CCC3C1(C(CC2)C(C)(C)CCC1)C CC=CCCC5CCC6CCCC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3 DQUHDYWUEKWRLN-UHFFFAOYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CC=C(C)C IMPPAT3_PHYID002636 CID_15559976 Labda-8,14-dien-13-ol labda-8,14-dien-13-ol CID_15559976 C=C[C@@](CCC1=C(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C C=C[C@@]CCC=CC)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,17,21H,1,8-14H2,2-6H3/t17-,19-,20+/m0/s1 UHEFGGUIARHISN-YSIASYRMSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C=CC;CC(=C(C)C)C;CO IMPPAT3_PHYID002637 CID_546235 Heptyl 2-methylbutyrate heptyl-2-methylbutyrate|heptyl 2-methylbutanoate|heptyl 2-methylbutyrate CID_546235 SCHEMBL309381 CCCCCCCOC(=O)C(CC)C CCCCCCCOC=O)CCC))C InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3 CSFWIAGTSVOEOD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002638 CID_91751355 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-dimethylbenzene geranyl-p-cymene CID_91751355 C/C(=C\Cc1cc(C)ccc1C)/CCC=C(C)C C/C=C\CcccC)ccc6C)))))))))/CCC=CC)C InChI=1S/C18H26/c1-14(2)7-6-8-15(3)10-12-18-13-16(4)9-11-17(18)5/h7,9-11,13H,6,8,12H2,1-5H3/b15-10+ IKVVTAAICQTCAL-XNTDXEJSSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID002639 CID_12309744 Eremophilene eremorphilene|(+)-eremophilene|eremophilene|eremophilene|Eremophilene|eremophila-1(10),11-diene|Eremophilene CID_12309744 CHEBI:142091 ZINC000049538670 OPI7MD81JT SCHEMBL567341 CC(=C)[C@@H]1CCC2=CCC[C@@H]([C@]2(C1)C)C CC=C)[C@@H]CCC=CCC[C@@H][C@]6C%10)C))C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1 QEBNYNLSCGVZOH-GZBFAFLISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID002640 CID_6708759 Larixol larixol CID_6708759 C=C[C@](CCC1C(=C)C[C@@H](C2C1(C)CCCC2(C)C)O)(O)C C=C[C@]CCCC=C)C[C@@H]CC6C)CCCC6C)C)))))))O)))))))O)C InChI=1S/C20H34O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15?,16-,17?,19+,20?/m0/s1 CLGDBTZPPRVUII-USQYZIDUSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CO IMPPAT3_PHYID002641 CID_28453 2,6-Dimethylundecane 2,6-dimethylundecane CID_28453 69DSN599IC SCHEMBL1615056 CCCCCC(CCCC(C)C)C CCCCCCCCCCC)C)))))C InChI=1S/C13H28/c1-5-6-7-10-13(4)11-8-9-12(2)3/h12-13H,5-11H2,1-4H3 MFUPKUZLTKVMFM-UHFFFAOYSA-N IMPPAT3_PHYID002642 CID_5362705 Z,Z-2,15-Octadecedien-1-ol acetate z,z-2,15-octadecedien-1-ol acetate CID_5362705 CC/C=C\CCCCCCCCCCC/C=C\COC(=O)C CC/C=C\CCCCCCCCCCC/C=C\COC=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h4-5,17-18H,3,6-16,19H2,1-2H3/b5-4-,18-17- YTPAEHAYSAVOAP-PMXPTZNKSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002643 CID_5352278 (E)-Hexadec-11-en-1-ol hexadec-(11e)-en-1-ol CID_5352278 ZINC000005509933 SCHEMBL292334 MolPort-006-130-863 CCCC/C=C/CCCCCCCCCCO CCCC/C=C/CCCCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+ RHVMNRHQWXIJIS-AATRIKPKSA-N CO;C/C=C/C IMPPAT3_PHYID002644 CID_17355 Benzylacetone 4-phenyl-2--butanone|4-phenyl-2-butanone|benzylacetone|benzylacetonef CID_17355 CHEMBL1490851 ZINC000001587606 UZM5QH16YW SCHEMBL1346 MolPort-001-783-857 CC(=O)CCc1ccccc1 CC=O)CCcccccc6 InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 AKGGYBADQZYZPD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O IMPPAT3_PHYID002645 CID_8034 5-Methyl-2-hexanone 5-methyl-2-hexanone|methyl isoamyl ketone|methylisoamyl ketone CID_8034 CHEMBL45354 CHEBI:88432 ZINC000002041073 6O4A4A5F28 SCHEMBL35996 MolPort-001-759-248 CC(CCC(=O)C)C CCCCC=O)C))))C InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 FFWSICBKRCICMR-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002646 CID_591903 5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)- 5-isopropyl-6-methyl-5-hepten-3-yn-2-ol CID_591903 CC(C#CC(=C(C)C)C(C)C)O CCC#CC=CC)C))CC)C)))))O InChI=1S/C11H18O/c1-8(2)11(9(3)4)7-6-10(5)12/h8,10,12H,1-5H3 HITJMBNQXYSOGU-UHFFFAOYSA-N CC#CC(C)=C(C)C;CO IMPPAT3_PHYID002647 CID_519400 5-Propyldecane 5-propyldecane CID_519400 SCHEMBL1697645 CCCCCC(CCCC)CCC CCCCCCCCCC))))CCC InChI=1S/C13H28/c1-4-7-9-12-13(10-6-3)11-8-5-2/h13H,4-12H2,1-3H3 OYGXFRZNLCWGOZ-UHFFFAOYSA-N IMPPAT3_PHYID002648 CID_16656 2,4-Dimethylheptane 2,4-dimethyl heptane|2,4-dimethylheptane|2,4-Dimethylheptane CID_16656 CHEBI:141558 SCHEMBL93159 MolPort-028-747-675 CCCC(CC(C)C)C CCCCCCC)C)))C InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 AUKVIBNBLXQNIZ-UHFFFAOYSA-N IMPPAT3_PHYID002649 CID_11594 2-Methylheptane 2-methylheptane|methylheptane CID_11594 CHEBI:88849 ZINC000001615323 YU6SU8CCVB SCHEMBL23993 MolPort-002-501-956 CCCCCC(C)C CCCCCCC)C InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 JVSWJIKNEAIKJW-UHFFFAOYSA-N IMPPAT3_PHYID002650 CID_519662 Cadin-4-en-10-ol cadin-4-en-10-ol CID_519662 SCHEMBL14350495 CC1=CC2C(CC1)C(C)(O)CCC2C(C)C CC=CCCCC6))CC)O)CCC6CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3 LHYHMMRYTDARSZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID002651 CID_22215197 (4-Isopropyl-2-cyclohexen-1-yl)methanol, trans- trans-p-menth-2-en-7-ol|(e)-p-menth-2-en-7-ol⁄ CID_22215197 OC[C@@H]1CC[C@H](C=C1)C(C)C OC[C@@H]CC[C@H]C=C6))CC)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10-/m0/s1 JWRJGMUBDGIGRT-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID002652 CID_556516 2-Caren-10-al 2-caren-10-al CID_556516 SCHEMBL1071566 O=CC1=CC2C(CC1)C2(C)C O=CC=CCCCC6))C3C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h5-6,8-9H,3-4H2,1-2H3 RAHRTJHAYXOITA-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=C(C=O)C IMPPAT3_PHYID002653 CID_572048 3-Caren-10-al 3-caren-10-al|3-Caren-10-al CID_572048 SCHEMBL4096316 O=CC1=CCC2C(C1)C2(C)C O=CC=CCCCC6)C3C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h3,6,8-9H,4-5H2,1-2H3 UUEWWPMRAWHKBO-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CCC2CC2C1 CC=C(C=O)C IMPPAT3_PHYID002654 CID_593959 4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3-dihydro-1H-naphthalene 9-methoxy calamenene CID_593959 COC1(C)CCC(c2c1ccc(c2)C)C(C)C COCC)CCCcc6cccc6)C))))))CC)C InChI=1S/C16H24O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h6-7,10-11,13H,8-9H2,1-5H3 OWWZCXGTFKJCMP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 COC IMPPAT3_PHYID002655 CID_535296 Longipinocarvone longipinocarvone|longipinocarvoneb|Longipinocarvone CID_535296 O=C1CC2C3C(C1=C)C2(C)CCCC3(C)C O=CCCCCC6=C))C4C)CCCC7C)C InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3 MIJOZYYZCMBCHF-UHFFFAOYSA-N CC1CC2C3CCCCC2C3C1C CC1C(O)CC2C3CCCCC2C13 C=C1C(=O)CC2C3CCCCC2C13 C=C(C)C(=O)C IMPPAT3_PHYID002656 CID_519545 Cedr-8-en-13-ol cedr-8-en-13-ol|8-cedren-13-ol|cedren-13-ol, 8-|cedren-13-ol-8|Cedr-8-en-13-ol CID_519545 SCHEMBL8738320 OCC1(C)C2CC3(C1CCC3C)CC=C2C OCCC)CCCC5CCC5C)))))CC=C6C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3 PPTXKCYXNDLKTQ-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID002657 CID_11447401 Longiborneol (+)-longiborneol|(+)longiborneol|longiborneol|Longiborneol CID_11447401 O[C@H]1[C@H]2[C@@H]3[C@]([C@@]1(C)CC3)(C)CCCC2(C)C O[C@H][C@H][C@@H][C@][C@@]5C)CC5)))C)CCCC7C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1 MNNFKQAYXGEKFA-MUGBGTHKSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 CO IMPPAT3_PHYID002658 CID_6432447 Juniperol Juniperol|juniperol (longiborneol)|juniperol CID_6432447 O[C@H]1C2C3C(C1(C)CC3)(C)CCCC2(C)C O[C@H]CCCC5C)CC5)))C)CCCC7C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10?,11?,12-,14?,15?/m0/s1 MNNFKQAYXGEKFA-MJBFILCRSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 CO IMPPAT3_PHYID002659 CID_1796220 (+)-Longifolene junipene|(+)-longifolene|junipen|junipene (=longifolene)|(+)-Longifolene CID_1796220 CHEMBL519092 CHEBI:49282 ZINC000002140511 3YXH7YY8WM SCHEMBL3693901 MolPort-046-196-927 C=C1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C C=C[C@H]CC[C@H][C@]6C)CCCC[C@@H]%107)C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 PDSNLYSELAIEBU-GUIRCDHDSA-N CC1C2CCC3C1CCCCC23 CC1C2CCC3C1CCCCC23 C=C1C2CCC3C1CCCCC23 C=C(C)C IMPPAT3_PHYID002660 CID_557439 13-Heptadecyn-1-ol 13-heptadecyn-1-ol CID_557439 CHEBI:172494 ZINC000032226451 SCHEMBL18614852 OCCCCCCCCCCCCC#CCCC OCCCCCCCCCCCCC#CCCC InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-3,6-17H2,1H3 DZJZIJZUKAATIV-UHFFFAOYSA-N CO;CC#CC IMPPAT3_PHYID002661 CID_6423493 Phthalic acid, decyl isobutyl ester phthalic acid, decyl isobutyl ester CID_6423493 SCHEMBL6400438 CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)C CCCCCCCCCCOC=O)cccccc6C=O)OCCC)C InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-13-16-25-21(23)19-14-11-12-15-20(19)22(24)26-17-18(2)3/h11-12,14-15,18H,4-10,13,16-17H2,1-3H3 WSRIYTPJPRYTKK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID002662 CID_5367328 1-Monolinolenoyl-rac-glycerol α-glyceryllinolenate CID_5367328 CHEMBL255922 CHEBI:75610 D653SPR2BC SCHEMBL1580284 MolPort-001-740-419 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OCCCO))O InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9- GGJRAQULURVTAJ-PDBXOOCHSA-N C/C=C\C;COC(C)=O;CO IMPPAT3_PHYID002663 CID_440078 1D-1-O-Methyl-myo-inositol bornesitol CID_440078 ZINC000000968163 COC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O COC[C@H]O)[C@H]O)C[C@@H][C@H]6O))O))O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1 DSCFFEYYQKSRSV-DQUUFWEPSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID002664 CID_12306781 Isoancistrocladine isoancistrocladine|Isoancistrocladine CID_12306781 CHEMBL3827877 COc1cc(O)c(c2c1[C@@H](C)N[C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC COcccO)ccc6[C@@H]C)N[C@H]C6)C))))))ccC)cccc6cccc6OC))))))))OC InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1 XUFOYASAFNKRRE-LSDHHAIUSA-N C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 cOC;cO;CNC IMPPAT3_PHYID002665 CID_193880 2-[(3s)-6,8-Dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol ancistrocladidine CID_193880 CHEMBL222436 ZINC000013359350 COc1cc2C[C@H](C)N=C(c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C COcccC[C@H]C)N=Cc6cc%10ccC)cccc6O))cOC))ccc6))))))))))OC))))C InChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)22(16)24(27)20(13)23-19(29-5)12-17-11-14(2)26-15(3)21(17)25(23)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1 CESMSNGGFQBVOV-AWEZNQCLSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCNCC4C3)CCC2C1 C1=NCCc2ccc(-c3ccc4ccccc4c3)cc21 cOC;cC(C)=NC;cO IMPPAT3_PHYID002666 CID_161741 Ancistrocladine ancistrocladine CID_161741 CHEBI:2707 ZINC000004098020 SCHEMBL3132504 COc1cc(O)c(c2c1[C@H](C)N[C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC COcccO)ccc6[C@H]C)N[C@H]C6)C))))))ccC)cccc6cccc6OC))))))))OC InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1 XUFOYASAFNKRRE-GJZGRUSLSA-N C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 cOC;cO;CNC IMPPAT3_PHYID002667 CID_375959 5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydroisoquinolin-2-ium-6-ol ancistrocladinine CID_375959 COc1cc(O)c(c2c1C(=[N+](C)C(C2)C)C)c1c(C)cc(c2c1cccc2OC)OC COcccO)ccc6C=[N+]C)CC6)C)))C))))ccC)cccc6cccc6OC))))))))OC InChI=1S/C26H29NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15H,12H2,1-7H3/p+1 APRMONYQVUUJSI-UHFFFAOYSA-O C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 C1=[NH+]CCc2c1cccc2-c1cccc2ccccc12 cOC;cO;cC(C)=[N+](C)C IMPPAT3_PHYID002668 CID_375958 Ancistrocladisine ancistrocladisine CID_375958 COc1cc2C[C@@H](C)N=C(c2c(c1c1c(C)cc(c2c1cccc2OC)OC)OC)C COcccC[C@@H]C)N=Cc6cc%10ccC)cccc6cccc6OC))))))))OC)))))))OC))))C InChI=1S/C26H29NO4/c1-14-11-20(29-5)24-18(9-8-10-19(24)28-4)22(14)25-21(30-6)13-17-12-15(2)27-16(3)23(17)26(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m1/s1 RYNWWOJXABDOHD-OAHLLOKOSA-N C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 C1CCC2C(C1)CCCC2C1CCC2CCNCC2C1 C1=NCCc2ccc(-c3cccc4ccccc34)cc21 cOC;cC(C)=NC IMPPAT3_PHYID002669 CID_102134909 Ancistroquinone ancistroquinone CID_102134909 COc1c(C)cc2c(c1O)C1CCOC2(CC1)C(C)C COccC)cccc6O))CCCOC7CC7))CC)C InChI=1S/C17H24O3/c1-10(2)17-7-5-12(6-8-20-17)14-13(17)9-11(3)16(19-4)15(14)18/h9-10,12,18H,5-8H2,1-4H3 UTJBCSFIHILPIC-UHFFFAOYSA-N C1CC2CCC(C1)C1CCCCC21 C1CCC2C3CCC(CCO3)C2C1 c1ccc2c(c1)C1CCOC2CC1 cOC;COC;cO IMPPAT3_PHYID002670 CID_13661032 1,8-Dimethoxy-3-methylnaphthalene 1,8-di-meo-3-me-naphthalene CID_13661032 COc1cc(C)cc2c1c(OC)ccc2 COcccC)ccc6cOC))ccc6 InChI=1S/C13H14O2/c1-9-7-10-5-4-6-11(14-2)13(10)12(8-9)15-3/h4-8H,1-3H3 IWJMQSHUZODASR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC IMPPAT3_PHYID002671 CID_442739 Droserone droserone|Droserone CID_442739 CC1=C(O)c2cccc(c2C(=O)C1=O)O CC=CO)cccccc6C=O)C%10=O))))O InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3 KILMMLMKSQWMTN-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC1=C(O)ccC(=O)C1=O;cO IMPPAT3_PHYID002672 CID_91510 Maackiain maackiain|inermin|(-)-maackiain CID_91510 CHEMBL334918 CHEBI:99 ZINC000000899884 TF360D25IJ MolPort-009-753-054 Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 HUKSJTUUSUGIDC-ZBEGNZNMSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cO;cOC;c1cOCO1 IMPPAT3_PHYID002673 CID_9965663 Baptigenin baptigenin CID_9965663 NR2UM1NX6N SCHEMBL555129 Oc1ccc2c(c1)occ(c2=O)c1cc(O)c(c(c1)O)O Occcccc6)occc6=O))cccO)ccc6)O))O InChI=1S/C15H10O6/c16-8-1-2-9-13(5-8)21-6-10(14(9)19)7-3-11(17)15(20)12(18)4-7/h1-6,16-18,20H YFVNYAXYZNDLIY-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID002674 CID_15559079 Echioidinin echioidinin|Echioidinin CID_15559079 ZINC000014807307 COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O COcccO)ccc6)occc6=O)))cccccc6O InChI=1S/C16H12O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-8,17-18H,1H3 PXFLNHWWYOVFDA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002675 CID_12444943 Wightin wightin|Wightin|wightin (5,3'-di-oh-7,8,2'-tri-meo flavone) CID_12444943 SCHEMBL23728055 COc1c(O)cccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC COccO)cccc6ccc=O)cco6)cOC))ccc6O)))OC InChI=1S/C18H16O7/c1-22-14-8-12(21)15-11(20)7-13(25-18(15)17(14)24-3)9-5-4-6-10(19)16(9)23-2/h4-8,19,21H,1-3H3 ZYWSNHKXAZICNY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002676 CID_76326826 Wightionolide wightionolide|Wightionolide CID_76326826 CHEMBL2269920 ZINC000085340887 OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO OC[C@H]CC[C@H][C@@][C@@H]6CCC=CCOC5=O)))))))))C)CCCC6CO))CO InChI=1S/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16-,17+,19+/m1/s1 ISJXTDPNEXILTC-VXNCWWDNSA-N CC1CCCC1CCC1CCCC2CCCCC21 OC1OCCC1CCC1CCCC2CCCCC21 O=C1OCC=C1CCC1CCCC2CCCCC21 CO;CC1=CCOC1=O IMPPAT3_PHYID002677 CID_9848024 Neoandrographolide neoandrographolide|Neoandrographolide CID_9848024 CHEMBL480853 ZINC000021992902 XBY0Z806J2 SCHEMBL2225354 MolPort-001-741-141 OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)CCC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 YGCYRQKJYWQXHG-RDNQFMDVSA-N CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12 CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC1=CCOC1=O CO;CO[C@@H](C)OC;C=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID002678 CID_44257608 Echioidin echioidin|Echioidin CID_44257608 OCC1O[C@@H](Oc2ccccc2c2cc(=O)c3c(o2)cc(cc3O)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6ccc=O)cco6)cccc6O)))OC))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17?,19-,20+,21?,22-/m1/s1 NCWUWWMZUSHZKJ-BLQBXXAQSA-N CC1CC(C2CCCCC2CC2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12 O=c1cc(-c2ccccc2OC2CCCCO2)oc2ccccc12 CO;cO[C@@H](C)OC;c=O;coc;cO;cOC IMPPAT3_PHYID002679 CID_5318517 Andrographolide andrographolide|andrographolide CID_5318517 CHEMBL186141 CHEBI:65408 ZINC000003881797 410105JHGR SCHEMBL12056309 MolPort-001-741-138 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C\[C@H]O)COC\5=O)))))))))))))C InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 BOJKULTULYSRAS-OTESTREVSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O CO;C=C(C)C;C/C=C1\CCOC1=O IMPPAT3_PHYID002680 CID_11666871 Andrograpanin 3,14-dideoxyandrographolide|andrograpanin|3,14-dideoxyandrographolide (andrograpanin)|3,14-dideoxyandrographolide (andrograpanin) CID_11666871 CHEMBL518137 ZINC000031163472 89M92UDM18 OC[C@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C OC[C@]C)CCC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 WKKBRRFSRMDTJB-JYBIWHBTSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CCC1=CCOC1=O CO;C=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID002681 CID_5708351 14-Deoxy-11,12-didehydroandrographolide 14-deoxy-11,12-didehydro-andrographolide|14-deoxy-11,12-didehydroandrographolide|14-deoxy-11,12-didehydroandrographolide|14-deoxy-11,12-didehydroanhydrographolide|14-deoxy-11,12-didehydrolandrographolide CID_5708351 CHEMBL361568 CHEBI:69808 ZINC000003882527 5S0X4YZJ0E SCHEMBL20668923 MolPort-001-741-142 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6/C=C/C=CCOC5=O)))))))))))))C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1 XMJAJFVLHDIEHF-CRBRZBHVSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1C=CC1=CCOC1=O CO;C=C(C)C;C/C=C/C1=CCOC1=O IMPPAT3_PHYID002682 CID_21679042 Deoxyandrographolide deoxyandrographolide|Deoxyandrographolide CID_21679042 CHEMBL4454267 ZINC000021992845 MolPort-005-938-522 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C2CCC1=CCOC1=O)C)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C6CCC=CCOC5=O)))))))))C)))))C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1 DAXSYTVXDSOSIE-HNJRGHQBSA-N CC1CCCC1CCC1CCCC2CCCCC21 OC1OCCC1CCC1CCCC2CCCCC21 O=C1OCC=C1CCC1=CCCC2CCCCC12 CO;CC(C)=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID002683 CID_5318506 Andrographin andrographin|andrographin (a monohydroxy trimethylflavone)|andrographin (a monohydroxy trimethylflavone)|Flavone, 5-hydroxy-2',7,8-trimethoxy CID_5318506 ZINC000014756961 SCHEMBL6069963 COc1ccccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC COcccccc6ccc=O)cco6)cOC))ccc6O)))OC InChI=1S/C18H16O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-12(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 AJMNTEFGXPRZHG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID002684 CID_5320399 Skullcapflavone I panicolin|skullcapflavone i|Panicolin|Skullcapflavone I CID_5320399 ZINC000002392262 8P86A8Q1G0 SCHEMBL6069761 MolPort-035-706-534 COc1cc(O)c2c(c1OC)oc(cc2=O)c1ccccc1O COcccO)ccc6OC)))occc6=O)))cccccc6O InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3 CZRGNFVQUYWGKP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002685 CID_10473975 14-Deoxy-12-methoxyandrographolide 14-deoxy-12-methoxyandrographolide|14-deoxy-12-methoxy-andrographolide|14-deoxy-12-methoxy-andrographolide CID_10473975 COC(C1=CCOC1=O)C[C@@H]1C(=C)CCC2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O COCC=CCOC5=O))))))C[C@@H]C=C)CCC[C@@]6C)CC[C@H][C@@]6C)CO)))O InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16?,17?,18-,20+,21+/m1/s1 SJKRRZPXYGTAGA-ARXXAYKSSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CCC1=CCOC1=O COC;CC1=CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID002686 CID_11624161 14-Deoxyandrographolide 14-deoxy-andrographolide|14-deoxyandrographolide|15-deoxy-andrographolide|14-deoxy-andrographolide CID_11624161 CHEMBL415768 ZINC000016943064 WLN91FAQ6Z MolPort-020-005-706 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 GVRNTWSGBWPJGS-YSDSKTICSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CCC1=CCOC1=O CO;C=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID002687 CID_188316 5-Hydroxy-7,8-dimethoxyflavone 5-hydroxy-7,8-dimethoxyflavone|7-o-methylwogonin|7-O-methylwogonin|Flavone, 5-hydroxy-7,8-dimethoxy CID_188316 CHEMBL2235239 ZINC000005998918 SCHEMBL6070206 MolPort-001-741-309 COc1c(OC)cc(c2c1oc(cc2=O)c1ccccc1)O COccOC))cccc6occc6=O)))cccccc6))))))))))O InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3 IHLSBQVBFDTNTC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002688 CID_44593583 Andrographiside andrographiside|andrographiside CID_44593583 CHEMBL519275 ZINC000042878570 MolPort-005-944-954 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C\[C@H]O)COC\5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 VUEPOIYXKZTLMD-ANZZXSATSA-N CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12 CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O C=C1CCC2C(COC3CCCCO3)CCCC2C1CC=C1CCOC1=O CO;CO[C@@H](C)OC;C=C(C)C;C/C=C1\CCOC1=O IMPPAT3_PHYID002689 CID_44575270 Andropanoside andropanoside CID_44575270 CHEMBL482237 ZINC000049872065 Z87B39FVT4 MolPort-039-052-702 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 MEEPUSVTMHGIPC-MVGASCEISA-N CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12 CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC1=CCOC1=O CO;CO[C@@H](C)OC;C=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID002690 CID_5320315 Oroxylin A 6-methylether of baicalein|oroxylin|oroxylin a|oroxylin-a|Oroxylin|Oroxylin A CID_5320315 CHEMBL183513 CHEBI:61668 ZINC000005998558 53K24Z586G SCHEMBL431423 MolPort-019-937-219 COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 COccO)cccc6O))c=O)cco6)cccccc6 InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 LKOJGSWUMISDOF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID002691 CID_101593061 3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one 14-deoxy-11-oxoandrographolide|homoandrographolide|14-deoxy-11-oxo-andrographolide CID_101593061 ZINC000238761695 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(=O)CC1=CC(=O)OC1)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C=O)CC=CC=O)OC5))))))))))))C InChI=1S/C20H28O5/c1-12-4-5-15-19(2,7-6-16(23)20(15,3)11-21)18(12)14(22)8-13-9-17(24)25-10-13/h9,15-16,18,21,23H,1,4-8,10-11H2,2-3H3/t15-,16+,18-,19+,20-/m0/s1 XBINLYXLOLWNSB-ZRSLWSEBSA-N CC1CCC(CC(C)C2C(C)CCC3CCCCC32)C1 CC1CCC2CCCCC2C1C(O)CC1COC(O)C1 C=C1CCC2CCCCC2C1C(=O)CC1=CC(=O)OC1 CO;C=C(C)C;CC(C)=O;CC1=CC(=O)OC1 IMPPAT3_PHYID002692 CID_5281703 Wogonin wogonin|Wogonin|Flavone, 5,7-dihydroxy-8-methoxy|wogonins CID_5281703 CHEMBL16171 CHEBI:10043 ZINC000000899093 POK93PO28W SCHEMBL139083 MolPort-001-742-489 COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O COccO)cccc6occc6=O)))cccccc6))))))))))O InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 XLTFNNCXVBYBSX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002693 CID_13963762 Andrographidin A andrographidine a CID_13963762 ZINC000033831936 KD098V596T MolPort-046-861-458 OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)C[C@H](O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6C=O)C[C@H]O6)cccccc6)))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1 HTJQSWAVTHDBPX-PHKHNSMASA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cOC;cC(=O)C IMPPAT3_PHYID002694 CAS_113963-38-5 Andrographidine B andrographidine b OC[C@H]1O[C@@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))ccc=O)cco6)cOC))ccc6O)))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1 JCUIPEIMZRLNKQ-BSTKLLGTSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;c=O;coc;cOC IMPPAT3_PHYID002695 CID_5318484 Andrographidine C andrographidine c|flavone glucoside-andrographidine c CID_5318484 ZINC000031158506 MolPort-001-741-139 OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6)))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1 WGCQDTNINMCFAY-PUIBNRJISA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc IMPPAT3_PHYID002696 CAS_113963-40-9 Andrographidine D andrographidine d OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2cccc(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6OC)))OC))))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1 PPQXLPYIRAWACL-PKPXASJOSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc IMPPAT3_PHYID002697 CID_13963769 Andrographidine E andrographidine e CID_13963769 OCC1OC(Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2OC)OC)C(C(C1O)O)O OCCOCOcccOC))ccc6c=O)cco6)cccccc6OC)))))))))))))OC)))))))CCC6O))O))O InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3 KJWPVIVMWLREST-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cOC(C)OC;cOC;c=O;coc IMPPAT3_PHYID002698 CAS_113963-42-1 Andrographidine F andrographidine f OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccc(c(c2OC)OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6OC)))OC)))O))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18-,19+,20-,25-/m1/s1 DOOHDGFTLGCFTC-HULAXLKRSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID002699 CAS_21764-32-9 Paniculide-a paniculide-a CC(=CCCC1=C2C(OC1=O)CC1(C(C2O)O1)C)C CC=CCCC=CCOC5=O)))CCCC6O))O3))C)))))))))C InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3 TVGBYMMWMJGHSY-UHFFFAOYSA-N CC1CC2CC3CC3CC2C1 OC1CC2CC3OC3CC2O1 O=C1C=C2CC3OC3CC2O1 CC=C(C)C;CC1=C(C)C(=O)OC1;CC1OC1(C)C;CO IMPPAT3_PHYID002700 CID_101289823 Paniculide B paniculide-b CID_101289823 ZINC000070454150 OC[C@]12C[C@@H]3OC(=O)C(=C3[C@@H]([C@@H]2O1)O)CCC=C(C)C OC[C@@]C[C@@H]OC=O)C=C5[C@@H][C@@H]9O%10))O)))CCC=CC)C InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10-,12-,13-,15-/m0/s1 LQGGFVAMWSRTCC-NHULGOKLSA-N CC1CC2CC3CC3CC2C1 OC1CC2CC3OC3CC2O1 O=C1C=C2CC3OC3CC2O1 CO;C[C@]1(C)O[C@H]1C;CC1=C(C)COC1=O;CC=C(C)C IMPPAT3_PHYID002701 CID_101289824 Paniculide C paniculide-c CID_101289824 ZINC000033833242 OC[C@]12C[C@@H]3OC(=O)C(=C3C(=O)[C@@H]2O1)CCC=C(C)C OC[C@@]C[C@@H]OC=O)C=C5C=O)[C@@H]9O%10))))CCC=CC)C InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10-,13-,15-/m0/s1 KOAZVDFZCVBRBA-XEGUGMAKSA-N CC1CC2CC3CC3C(C)C2C1 OC1CC2C(CC3OC3C2O)O1 O=C1C=C2C(=O)C3OC3CC2O1 CO;CC1=C2C(=O)[C@@H]3O[C@]3(C)C[C@@H]2OC1=O;CC=C(C)C IMPPAT3_PHYID002702 CID_15411809 1H-Indole-3-carboxylic acid, 5-methoxy-, methyl ester 14-deoxy-11-dehydroandrographolide CID_15411809 ZINC000110786817 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(=COC1=O)O)C OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C/C=COC/5=O))))O))))))))))C InChI=1S/C20H28O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,10,14,16-17,21-23H,1,4,6-9,11H2,2-3H3/b13-5-/t14-,16+,17-,19+,20+/m1/s1 QQCLBMUOIGPCDE-MCQYLCLSSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1C=COC1=O CO;C=C(C)C;C/C=C1\C(=O)OC=C1O IMPPAT3_PHYID002703 CID_14887327 5-Hydroxy-3,7,8,2'-tetramethoxyflavone 5-hydroxy-3,7,8,2'-tetramethoxyflavone|5-hydroxy-3,7,8,2'-tetramethoxyflavone CID_14887327 ZINC000014644305 SCHEMBL6070136 COc1ccccc1c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O COcccccc6coccOC))cOC))ccc6c=O)c%10OC)))))O InChI=1S/C19H18O7/c1-22-12-8-6-5-7-10(12)16-19(25-4)15(21)14-11(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3 NDPLDNPWMUMQNB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID002704 CID_12315479 Serpyllin serpyllin|Serpyllin CID_12315479 SCHEMBL16894616 COc1c(OC)ccc(c1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC COccOC))cccc6OC)))ccc=O)cco6)cOC))ccc6O)))OC InChI=1S/C20H20O8/c1-23-13-7-6-10(17(25-3)18(13)26-4)14-8-11(21)16-12(22)9-15(24-2)19(27-5)20(16)28-14/h6-9,22H,1-5H3 VVTLTHFYNBAOIW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID002705 CID_5281954 Tectochrysin tectochrysin|Tectochrysin CID_5281954 CHEMBL164841 CHEBI:9426 ZINC000018136415 9UBO28W2AK SCHEMBL249043 MolPort-000-659-817 COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 COcccO)ccc6)occc6=O)))cccccc6 InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 IRZVHDLBAYNPCT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;cO;coc IMPPAT3_PHYID002706 CID_13915233 Hentriacontane-12,14-dione hentriacontane-12,14-dione CID_13915233 ZINC000085831355 SCHEMBL5527257 CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC CCCCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCC InChI=1S/C31H60O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-12-10-8-6-4-2/h3-29H2,1-2H3 TUCPQKBGXOCQMS-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002707 CID_71373292 Tritriacontane-12,14-dione tritriacontane-12,14-dione CID_71373292 CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCC InChI=1S/C33H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-33(35)31-32(34)29-27-25-23-21-12-10-8-6-4-2/h3-31H2,1-2H3 IXYSMBBIFVNPAB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID002708 CID_10004345 Primulagenin A genin a|primulagenin a|Primulagenin A|primulagenin-a CID_10004345 CHEMBL496854 CHEBI:70978 ZINC000034073896 55Z6ND22N6 SCHEMBL1050073 OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1 YHGVYECWZWIVJC-TVZJSHMMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID002709 CID_12305336 Cyclamiretin A cyclamiretin a|Cyclamiretin A CID_12305336 ZINC000115115333 SCHEMBL1049154 O=C[C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(CC[C@H]4[C@@]([C@@]1(C[C@H]3O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2 O=C[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6C[C@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5 InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1 UBWMMEPLQFWYCH-GFRLSDCRSA-N C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 CC=O;COC;CO IMPPAT3_PHYID002710 CID_3083891 Cyclamiretin D cyclamiretin d CID_3083891 ZINC000033903705 O=C[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(C[C@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)CO O=C[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6C[C@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))CO InChI=1S/C30H48O4/c1-25(2)21-9-12-28(5)22(27(21,4)11-10-23(25)33)8-7-19-20-15-26(3,17-31)13-14-30(20,18-32)24(34)16-29(19,28)6/h7,17,20-24,32-34H,8-16,18H2,1-6H3/t20-,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1 QKTVVYNZVLXBAT-TVFWEJSYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CO;CC=C(C)C IMPPAT3_PHYID002711 CID_5318597 Isomangiferin isomangiferin|Isomangiferin CID_5318597 CHEBI:80840 ZINC000033832006 SCHEMBL20597612 MolPort-020-005-868 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1cc(O)c(cc1c2=O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occcO)ccc6c%10=O))))O))))))))O InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1 CDYBOKJASDEORM-HBVDJMOISA-N CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12 OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12 O=c1c2ccccc2oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID002712 CID_92095 Sarsasapogenin sarsa-sapogenin|sarsasapogenin|sarsapogenin CID_92095 CHEMBL1171146 CHEBI:15578 ZINC000008218968 CFS802C28F SCHEMBL180164 MolPort-005-932-869 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-WWASVFFGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID002713 CID_122173246 (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,8S,9S,12R,13S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol anemarsaponin b|anemarsaponin-b CID_122173246 OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CC[C@][C@@H]C6)CC[C@H][C@H]6CC[C@][C@H]6C[C@H][C@@H]5C=CO5)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1 ROHLIYKWVMBBFX-QYWAGYFASA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C(CCCCOC2CCCCO2)OC2CC3C(CCC4C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)C12 CO;CO[C@@H](C)OC;CC1=C(C)OCC1 IMPPAT3_PHYID002714 CID_91439 Smilagenin smilagenin CID_91439 CHEMBL4465923 CHEBI:28933 ZINC000008234226 GQE3Q7YMVZ SCHEMBL180194 MolPort-006-110-813 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 GMBQZIIUCVWOCD-UQHLGXRBSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID002715 CID_197391 Smilageninoside smilageninoside|Smilageninoside CID_197391 OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CC[C@H](CO3)C)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20?,21?,22?,23?,24?,25+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39?/m1/s1 MMTWXUQMLQGAPC-ZKXXMABPSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;COC(C)(C)OC IMPPAT3_PHYID002716 CID_102586053 Anemarsaponin F anemarsaponin-f CID_102586053 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1 AULWDENWMBJIIQ-FONHODBMSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID002717 CID_102586054 Anemarsaponin G anemarsaponin-g CID_102586054 OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]CC=CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h5,19-20,22-47,51-63H,6-18H2,1-4H3/t19-,20-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1 XVPVVWNZAJAPLF-PQUXWVCXSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID002718 CID_10354206 arenaran B anemaran-b CID_10354206 CHEMBL448970 ZINC000014855788 CC1(C)CCC[C@]2([C@H]1CC[C@]1(C)O[C@@H]1CO2)C CCC)CCC[C@][C@H]6CC[C@]C)O[C@@H]3CO9))))))))C InChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4)12(17-15)10-16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 KDMDYZZDZDVDQD-NEBZKDRISA-N C1CCC2CCC3CC3CCC2C1 C1CCC2OCC3OC3CCC2C1 C1CCC2OCC3OC3CCC2C1 C[C@H]1O[C@@]1(C)C;COC IMPPAT3_PHYID002719 CID_6918448 Neomangiferin 7-o-beta-d-glucopyranosyl-mangiferin CID_6918448 ZINC000095627883 MolPort-028-599-818 OC[C@H]1O[C@@H](Oc2cc3c(cc2O)oc2c(c3=O)c(O)c(c(c2)O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1 VUWOVGXVRYBSGI-IRXABLMPSA-N CC1C2CC(CC3CCCCC3)CCC2CC2CCC(C3CCCCC3)CC21 OC1C2CC(OC3CCCCO3)CCC2OC2CCC(C3CCCCO3)CC21 O=c1c2cc(OC3CCCCO3)ccc2oc2ccc(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;coc;c=O;COC IMPPAT3_PHYID002720 CID_5315502 2-[3-(4-Hydroxyphenyl)propyl]-5-methoxyphenol broussonin a|broussonin a (2-3-(4-hydroxyphenyl)propyl)-5-methoxy-phenol) CID_5315502 CHEMBL465879 ZINC000013341109 SCHEMBL774802 MolPort-019-937-120 COc1ccc(c(c1)O)CCCc1ccc(cc1)O COcccccc6)O))CCCcccccc6))O InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 MSNVBURPCQDLEP-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 c1ccc(CCCc2ccccc2)cc1 cO;cOC IMPPAT3_PHYID002721 CID_5315503 4-[3-(4-Hydroxyphenyl)propyl]-3-methoxyphenol broussonin b CID_5315503 CHEMBL463454 ZINC000013341107 SCHEMBL6822049 MolPort-019-937-119 COc1cc(O)ccc1CCCc1ccc(cc1)O COcccO)ccc6CCCcccccc6))O InChI=1S/C16H18O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 CJJJQWAYMRTLJT-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 c1ccc(CCCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID002722 CID_157288 1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene cis-hinokiresinol CID_157288 CHEBI:131953 C=CC(c1ccc(cc1)O)C=Cc1ccc(cc1)O C=CCcccccc6))O)))))C=Ccccccc6))O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2 VEAUNWQYYMXIRB-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 C(=Cc1ccccc1)Cc1ccccc1 C=CC;cO;cC=CC IMPPAT3_PHYID002723 CID_12311228 Lilagenin lilagenin CID_12311228 ZINC000135685395 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 ORXKASWXOVPKDV-CTGSJARNSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID002724 CID_5281647 Mangiferin 1,3,6,7-tetrahydroxyxanthone-c2-β-d-glucoside(mangiferin)|mangiferin|mangiferin(1,3,6,7-tetrahydroxyxanthone-2-glucopyranoside)|chinomin|Mangiferin CID_5281647 CHEMBL464825 CHEBI:6682 ZINC000004098535 1M84LD0UMD SCHEMBL556844 MolPort-001-741-747 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)O))O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 AEDDIBAIWPIIBD-ZJKJAXBQSA-N CC1C2CCCCC2CC2CCC(C3CCCCC3)CC21 OC1C2CCCCC2OC2CCC(C3CCCCO3)CC21 O=c1c2ccccc2oc2ccc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc IMPPAT3_PHYID002725 CID_12304409 Neogitogenin neogitogenin|Neogitogenin|gitogenin, neo CID_12304409 CHEBI:80854 ZINC000056874305 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 FWCXELAAYFYCSR-HJXRQQMRSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID002726 CID_401298 Purpureagitosid purpureagitosid CID_401298 CHEMBL1968031 OCC1OC(OC2C[C@@H]3CC[C@@H]4[C@@H](C3(C[C@H]2O)C)CCC2([C@H]4CC3C2[C@@H]([C@@](O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCC[C@@H]CC[C@@H][C@@H]C6C[C@H]%10O)))C))CCC[C@H]6CCC5[C@@H][C@@]O5)O)CCCCOCOCCO))CCC6O))O))O)))))))C)))))C))))))C))))))))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56+/m0/s1 PYVSHVUPVKOSBE-YYBGWXCUSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;CO[C@@](C)(O)C;COC(C)OC IMPPAT3_PHYID002727 CID_15953793 Timosaponin A-III timosaponin a-iii|Timosaponin A-III|timosaponin aiiis CID_15953793 CHEMBL504012 CHEBI:67888 ZINC000238809207 MolPort-044-727-708 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 MMTWXUQMLQGAPC-YXOKLLKRSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID002728 CID_73296 alpha-Hederin alpha-hederin|Hederin alpha-|Hederin,alpha-|Hederinα,|koronaroside a|Koronaroside A|sapindoside a|Sapindoside A|α-hederin(triterpene saponin)|helixin CID_73296 CHEMBL447565 CHEBI:69370 ZINC000095098996 4H15F0GLV2 SCHEMBL3007691 MolPort-006-124-417 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 KEOITPILCOILGM-LLJOFIFVSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](OC)C;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID002729 CID_162878 Narcissiflorine narcissiflorine|Narcissiflorine CID_162878 ZINC000255205397 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))C=O)O InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1 DDHCJXBGKMDIFP-LLUWHUROSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)C1 C1COC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)C1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCO5)CO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID002730 CID_10496 Anemonin anemonin|anemonin CID_10496 CHEMBL1972777 SCHEMBL165744 MolPort-023-220-731 O=C1C=CC2(O1)CCC12C=CC(=O)O1 O=CC=CCO5)CCC4C=CC=O)O5 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2 JLUQTCXCAFSSLD-UHFFFAOYSA-N CC1CCC2(CCC23CCC(C)C3)C1 OC1CCC2(CCC23CCC(O)O3)O1 O=C1C=CC2(CCC23C=CC(=O)O3)O1 O=C1C=CCO1 IMPPAT3_PHYID002731 CID_441581 Ranunculin ranunculin CID_441581 CHEBI:8778 ZINC000004097633 IBP7446K1O OC[C@H]1O[C@@H](OC[C@@H]2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]C=CC=O)O5)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1 TYWXNGXVSZRXNA-NVZSGMJQSA-N CC1CCC(CCC2CCCCC2)C1 OC1CCC(COC2CCCCO2)O1 O=C1C=CC(COC2CCCCO2)O1 CO;CO[C@@H](C)OC;O=C1C=CCO1 IMPPAT3_PHYID002732 CID_49799269 Huzhangoside B huzhangoside b CID_49799269 CHEMBL1171450 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83-57)92-56-48(80)50(37(69)26(2)86-56)91-53-44(76)38(70)29(66)22-82-53/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 GROQHEZXWUJYNW-SBYZPOCPSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID002733 CID_49799270 Huzhangoside D huzhangoside d CID_49799270 CHEMBL1171451 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1 PLQZZVHULIUSEV-FXDKWXKUSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID002734 CID_26375 2,3-Dimethylheptane (r) heptane,2,3-dimethyl- CID_26375 SCHEMBL82325 MolPort-002-501-983 CCCCC(C(C)C)C CCCCCCC)C))C InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3 WBRFDUJXCLCKPX-UHFFFAOYSA-N IMPPAT3_PHYID002735 CID_86067 3-Ethyl-2-methylhexane (m) hexane,3-ethyl-2-methyl CID_86067 SCHEMBL83532 CCCC(C(C)C)CC CCCCCC)C))CC InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3 MVLOWDRGPHBNNF-UHFFFAOYSA-N IMPPAT3_PHYID002736 CID_592139 1-(2,4-Dihydroxy-3-methylphenyl)ethanone (m) 2,4-dihydroxy-3-methylacetophenne CID_592139 ZINC000000163302 SCHEMBL334851 MolPort-001-765-824 CC(=O)c1ccc(c(c1O)C)O CC=O)cccccc6O))C))O InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3 KMTLZBUHQPQFAV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID002737 CID_94213 5-Methylundecane 5-methylundecane|(m)undecane,5-methyl- CID_94213 SCHEMBL729773 CCCCCCC(CCCC)C CCCCCCCCCCC))))C InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3 QULNVKABFWNUCW-UHFFFAOYSA-N IMPPAT3_PHYID002738 CID_519254 4,5-Diethyloctane (m)octane,4,5-diethyl- CID_519254 SCHEMBL1404786 CCCC(C(CCC)CC)CC CCCCCCCC)))CC)))CC InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3 XRVCHXCONYJHLU-UHFFFAOYSA-N IMPPAT3_PHYID002739 CID_519255 5,6-Dimethyldecane (r) decane,5,6-dimethyl- CID_519255 SCHEMBL3185161 CCCCC(C(CCCC)C)C CCCCCCCCCC))))C))C InChI=1S/C12H26/c1-5-7-9-11(3)12(4)10-8-6-2/h11-12H,5-10H2,1-4H3 NCJIZIYQFWXMFZ-UHFFFAOYSA-N IMPPAT3_PHYID002740 CID_5367530 (2E,4E)-2,4-Dodecadienal (e,e)-2,4-dodecadienal|2,4-dodecadienal CID_5367530 CHEBI:171898 ZINC000002016114 VO340RJ9LU SCHEMBL229806 MolPort-003-925-047 CCCCCCC/C=C/C=C/C=O CCCCCCC/C=C/C=C/C=O InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+ QKTZBZWNADPFOL-BNFZFUHLSA-N C/C=C/C=C/C=O IMPPAT3_PHYID002741 CID_28476 2,4-Dimethylundecane (r) undecane,2,4-dimethyl CID_28476 SCHEMBL671349 CCCCCCCC(CC(C)C)C CCCCCCCCCCC)C)))C InChI=1S/C13H28/c1-5-6-7-8-9-10-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3 WMZNFELFMFOGCC-UHFFFAOYSA-N IMPPAT3_PHYID002742 CID_5364977 3-(6,6-Dimethyl-5-oxohept-2-enyl)-cyclohexanone (m)3-(6,6-dimethyl-5-oxohept-2-enyl)-cyclohexanone CID_5364977 O=C1CCCC(C1)C/C=C/CC(=O)C(C)(C)C O=CCCCCC6)C/C=C/CC=O)CC)C)C InChI=1S/C15H24O2/c1-15(2,3)14(17)10-5-4-7-12-8-6-9-13(16)11-12/h4-5,12H,6-11H2,1-3H3/b5-4+ VFYSPNFFKAHOOB-SNAWJCMRSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;C/C=C/C;CC(C)=O IMPPAT3_PHYID002743 CID_22227 (+)-Dihydrocarvone (e)-dihydrocarvone|d-dihydrocarvone|(e )-dihydrocarvone*****|(+)-dihydrocarvone|dihydrocarvone CID_22227 CHEMBL2268553 CHEBI:154 ZINC000000967816 VTA43H364Z SCHEMBL437688 MolPort-006-116-972 CC(=C)[C@@H]1CC[C@H](C(=O)C1)C CC=C)[C@@H]CC[C@H]C=O)C6))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 AZOCECCLWFDTAP-RKDXNWHRSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;C=C(C)C IMPPAT3_PHYID002744 CID_101286254 Dillanoside dillanoside CID_101286254 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2c(c3=O)c3cc(OC)ccc3cc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccOC))ccc6cc%10)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3/t17-,20-,22+,23-,24-/m1/s1 MNMKDPGRWWQDGI-CKGMVJMISA-N CC1C2CCC(CC3CCCCC3)CC2CC2CCC3CCCCC3C21 OC1C2CCC(OC3CCCCO3)CC2OC2CCC3CCCCC3C21 O=c1c2ccc(OC3CCCCO3)cc2oc2ccc3ccccc3c12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID002745 CID_177751 Graveolone graveolone|Graveolone CID_177751 CHEBI:174258 O=c1ccc2c(o1)cc1c(c2)C(=O)CC(O1)(C)C O=ccccco6)cccc6)C=O)CCO6)C)C InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3 WEDGVCZUPFZNDE-UHFFFAOYSA-N CC1CCC2CC3C(C)CCCC3CC2C1 OC1CCC2CC3C(O)CCOC3CC2O1 O=C1CCOc2cc3oc(=O)ccc3cc21 c=O;coc;cC(=O)C;cOC IMPPAT3_PHYID002746 CID_5810914 Tripetroselinin tripetroselinin|Tripetroselinin CID_5810914 ZINC000085811086 CCCCCCCCCCC/C=C/CCCCC(=O)OC(COC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC CCCCCCCCCCC/C=C/CCCCC=O)OCCOC=O)CCCC/C=C/CCCCCCCCCCC))))))))))))))))))))COC=O)CCCC/C=C/CCCCCCCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+ SEMJUQWPYRYUOY-GMHCBVOVSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID002747 CID_126537 Anethofuran anethofuran CID_126537 CHEBI:171949 ZINC000006031291 2UX44R1B15 SCHEMBL3506212 CC1=C[C@H]2[C@@H](CC1)[C@@H](CO2)C CC=C[C@H][C@@H]CC6))[C@@H]CO5))C InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1 KBPPPUZMFQKLNP-UTLUCORTSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 C1=CC2OCCC2CC1 COC;CC(=CC)C IMPPAT3_PHYID002748 CID_61361 Butylphthalide 3-butylphthalide|3-n-butylphthalide|butylphthalide|3-butylphthalide|butyl phthalide CID_61361 CHEMBL248594 822Q956KGM SCHEMBL716879 MolPort-003-986-998 CCCCC1OC(=O)c2c1cccc2 CCCCCOC=O)cc5cccc6 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 HJXMNVQARNZTEE-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCc2ccccc21 cC(=O)OC IMPPAT3_PHYID002749 CID_5458880 Dillapional dillapional CID_5458880 CHEMBL1983011 CHEBI:172477 ZINC000001587154 SCHEMBL7191379 O=C/C=C/c1cc2OCOc2c(c1OC)OC O=C/C=C/cccOCOc5cc9OC)))OC InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3+ UQBPCDWQJZVCPU-ONEGZZNKSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C=O;c1cOCO1;cOC IMPPAT3_PHYID002750 CID_3083857 Neocnidilide sedanolide|sedanolide|Sedanolide|neocnidilide|Neocnidilide CID_3083857 CHEMBL2252754 CHEBI:80853 ZINC000005273746 9GXU758IFX SCHEMBL16438100 CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12 CCCC[C@@H]OC=O)C=CCCC[C@@H]96 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 UPJFTVFLSIQQAV-KOLCDFICSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2CCCC=C12 CC=C1CCOC1=O IMPPAT3_PHYID002751 CID_3085257 Senkyunolide A senkyunolide|sedanenolide CID_3085257 ZINC000005822220 74QZK813SO SCHEMBL13053469 MolPort-027-720-911 CCCC[C@@H]1OC(=O)C2=C1CCC=C2 CCCC[C@@H]OC=O)C=C5CCC=C6 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1 ZPIKVDODKLJKIN-NSHDSACASA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2=C1C=CCC2 O=C1OCC2=C1C=CCC2 IMPPAT3_PHYID002752 CID_5319022 Ligustilide z-ligustilide|z-lingustilide|(Z)-ligustilide|ligustilide|ligustilide,z-|(z)-ligustilide (2) CID_5319022 CHEMBL481246 CHEBI:68232 ZINC000002386261 10HE68JD06 SCHEMBL4087027 MolPort-003-665-830 CCC/C=C/1\OC(=O)C2=C1CCC=C2 CCC/C=C\OC=O)C=C\5CCC=C6 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N CC1CC(C)C2CCCCC12 CC1OC(O)C2CCCCC12 C=C1OC(=O)C2=C1CCC=C2 C/C=C1\OC(=O)C2=C1CCC=C2 IMPPAT3_PHYID002753 CID_11435991 Isodillapiole isodillapiole CID_11435991 CHEMBL1642212 CHEBI:174136 ZINC000012362794 MolPort-005-306-483 C/C=C/c1cc2OCOc2c(c1OC)OC C/C=C/cccOCOc5cc9OC)))OC InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+ OEDZKYGAFWDLGE-SNAWJCMRSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C;c1cOCO1;cOC IMPPAT3_PHYID002754 CID_16724 d-Carvone (+)-carvone|(s)(+)carvone|(+)-(s)-carvone|carvone+|Carvone, (+)- CID_16724 CHEMBL501949 CHEBI:15399 ZINC000000968102 4RWC1CMS3X SCHEMBL184022 MolPort-001-769-671 CC(=C)[C@H]1CC=C(C(=O)C1)C CC=C)[C@H]CC=CC=O)C6))C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 ULDHMXUKGWMISQ-VIFPVBQESA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C=C(C)C;CC=C(C)C(=O)C IMPPAT3_PHYID002755 CID_443177 (+)-cis-Carveol (+)-cis-carveol|cis carveol CID_443177 CHEBI:232 ZINC000000967800 U8HAD4FX2O SCHEMBL15011580 CC(=C)[C@H]1CC=C([C@H](C1)O)C CC=C)[C@H]CC=C[C@H]C6)O))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1 BAVONGHXFVOKBV-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID002756 CID_443178 (+)-trans-Carveol (+)-trans-carveol|trans carveol|trans-(+)-carveol|(+)-trans-carveole CID_443178 CHEBI:15388 ZINC000000967525 IU746IQW52 SCHEMBL18339543 CC(=C)[C@H]1CC=C([C@@H](C1)O)C CC=C)[C@H]CC=C[C@@H]C6)O))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1 BAVONGHXFVOKBV-VHSXEESVSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID002757 CID_77408 2-Hexylfuran 2-hexylfuran|2n-hexyl furan CID_77408 CHEBI:171966 ZINC000002510293 SCHEMBL1514965 MolPort-006-115-700 CCCCCCc1ccco1 CCCCCCcccco5 InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3 XBLCAKKYMZVLPU-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID002758 CID_25311 Tridecanal tridecanal|tridecanal|Tridecanal CID_25311 CHEMBL2228568 CHEBI:89816 ZINC000002023332 193923TA82 SCHEMBL38928 MolPort-001-792-109 CCCCCCCCCCCCC=O CCCCCCCCCCCCC=O InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3 BGEHHAVMRVXCGR-UHFFFAOYSA-N CC=O IMPPAT3_PHYID002759 CID_74138 1-Docosene docosene|1-Docosene|1 -docosene CID_74138 CHEBI:84220 ZINC000059674948 AAM97MY7YB SCHEMBL339474 MolPort-006-113-447 CCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3 SPURMHFLEKVAAS-UHFFFAOYSA-N C=CC IMPPAT3_PHYID002760 CID_5281149 Falcarinol panaxynol|Panaxynol|falcarinol|Falcarinol|falcarinol|falcarinol*|Panaxynol CID_5281149 CHEMBL71260 CHEBI:66722 ZINC000008221109 8P1DJD416I SCHEMBL40767 MolPort-039-141-988 CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O CCCCCCC/C=C\CC#CC#C[C@@H]C=C))O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 UGJAEDFOKNAMQD-QXPKXGMISA-N C/C=C\C;CC#CC#CC;C=CC;CO IMPPAT3_PHYID002761 CID_596375 Chavibetol 5-allyl-2-methoxyphenol|chavibetol CID_596375 CHEMBL259093 CHEBI:167418 ZINC000000517281 OE7NQ16G4D SCHEMBL901503 MolPort-002-507-060 C=CCc1ccc(c(c1)O)OC C=CCcccccc6)O))OC InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3 NPBVQXIMTZKSBA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO;cOC IMPPAT3_PHYID002762 CID_5363397 (6E)-8-hydroxygeraniol 10-hydroxygeraniol|2,6-dimethyl-trans,trans-octa-2,6-dien-1,8-diol|8-hydroxygeraniol CID_5363397 CHEBI:64235 6WX29M860A SCHEMBL900303 OC/C=C(/CC/C=C(/CO)\C)\C OC/C=C/CC/C=C/CO))\C)))))\C InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ PREUOUJFXMCMSJ-TXFIJWAUSA-N CO;C/C=C(/C)C IMPPAT3_PHYID002763 CID_5281148 Falcarindiol falcarindiol|falcarindiol CID_5281148 CHEMBL69018 ZINC000008214562 SCHEMBL40935 MolPort-028-754-116 CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O CCCCCCC/C=C\[C@@H]C#CC#C[C@@H]C=C))O))))))O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 QWCNQXNAFCBLLV-YWALDVPYSA-N C/C=C\C;CC#CC#CC;C=CC;CO IMPPAT3_PHYID002764 CID_93484 Panaxytriol panaxytriol CID_93484 CCCCCCCC(C(CC#CC#CC(C=C)O)O)O CCCCCCCCCCC#CC#CCC=C))O)))))))O))O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3 RDIMTXDFGHNINN-UHFFFAOYSA-N CC#CC#CC;C=CC;CO IMPPAT3_PHYID002765 CID_600902 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one 7-hydroxy-2,2-dimethylchroman-4-one CID_600902 CHEMBL1413378 ZINC000004092716 SCHEMBL1983108 MolPort-000-856-026 O=C1CC(C)(C)Oc2c1ccc(c2)O O=CCCC)C)Occ6cccc6)O InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3 PHEWNYMTGPOCOP-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=C1CCOc2ccccc21 cC(=O)C;cO;cOC IMPPAT3_PHYID002766 CID_129628330 Monogalactosyl diglyceride monogalactosyl diglyceride|Monogalactosyl diglyceride|monogalactosyl diglycerides CID_129628330 OCC1OC(=O)C(OC1=O)(CO)[C@@]1(O)O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OCCOC=O)COC6=O)))CO))[C@@]O)O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C12H18O12/c13-1-4-6(16)7(17)8(18)12(21,23-4)11(3-15)10(20)22-5(2-14)9(19)24-11/h4-8,13-18,21H,1-3H2/t4-,5?,6+,7+,8-,11?,12+/m1/s1 KBQXKJGFQODGHT-LAOYOORDSA-N CC1CCC(C)C(C2CCCCC2)C1 OC1COC(O)C(C2CCCCO2)O1 O=C1COC(=O)C(C2CCCCO2)O1 CO;COC(=O)C;C[C@](O)(C)OC IMPPAT3_PHYID002767 CID_4205683 2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol digalactosyl diglyceride CID_4205683 OCC1OC(OCCCOCCCOC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCCOCCCOCOCCO))CCC6O))O))O))))))))))))))CCC6O))O))O InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2 FROLUYNBHPUZQU-UHFFFAOYSA-N C(CCCCC1CCCCC1)CCCCC1CCCCC1 C1CCC(OCCCOCCCOC2CCCCO2)OC1 C1CCC(OCCCOCCCOC2CCCCO2)OC1 CO;COC(OC)C;COC;COC(C)OC IMPPAT3_PHYID002768 CID_5487855 Dillenetin 3',4'-dimethoxyquercetin|dillenetin CID_5487855 CHEMBL2043330 CHEBI:174458 ZINC000006018683 S3Z5LJ2T0Y SCHEMBL3211188 COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6OC))))cocccO)ccc6c=O)c%10O))))O InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 MHALJYZRPGYQSI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID002769 CID_7020 Xanthone xanthone|xanthones|Xanthone CID_7020 CHEMBL186784 CHEBI:37647 ZINC000003860823 9749WEV0CA SCHEMBL41161 MolPort-001-759-220 O=c1c2ccccc2oc2c1cccc2 O=ccccccc6occ%10cccc6 InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H JNELGWHKGNBSMD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 c=O;coc IMPPAT3_PHYID002770 CID_222285 Erythritol erythritol CID_222285 CHEMBL349605 CHEBI:17113 ZINC000017971067 RA96B954X6 SCHEMBL17062 MolPort-003-933-428 OC[C@H]([C@H](CO)O)O OC[C@H][C@H]CO))O))O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N CO IMPPAT3_PHYID002771 CID_121667 ethyl beta-D-glucopyranoside ethyl beta-d-glucopyranoside|ethyl glucoside|Ethyl glucoside CID_121667 CHEBI:168338 ZINC000005861418 SCHEMBL1129153 MolPort-023-222-206 CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1 WYUFTYLVLQZQNH-JAJWTYFOSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@@H](C)OC;CO IMPPAT3_PHYID002772 CID_753 Glycerol glycerol|1,2,3-propanetriol|glycerin CID_753 CHEMBL692 CHEBI:17754 ZINC000000895048 PDC6A3C0OX SCHEMBL797 MolPort-001-785-853 OCC(CO)O OCCCO))O InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 PEDCQBHIVMGVHV-UHFFFAOYSA-N CO IMPPAT3_PHYID002773 CID_14079045 Icariside F2 icariside-f2 CID_14079045 CHEMBL3326712 ZINC000031166343 MolPort-001-742-675 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 NJMQSVWMCODQIP-FQXXIRCGSA-N C1CCC(CCC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCO3)O2)CC1 c1ccc(COC2CCCC(COC3CCCO3)O2)cc1 CO;CO[C@@H](C)OC IMPPAT3_PHYID002774 CID_5491630 Isorhamnetin 3-glucuronide 3-glucuronide-isorhamnetin|isorhamnetin 3-o-beta-d-glucuronide|isorhametin-3-glucuronide CID_5491630 ZINC000059765534 5MZB5M8D8L MolPort-044-754-054 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1 VVZWHOMBDMMRSC-NTKSAMNMSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;coc;c=O;cO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID002775 CID_6885 Phthalide phthalide|phthalides CID_6885 CHEMBL2391738 CHEBI:38085 ZINC000000154698 8VV922U86J SCHEMBL22284 MolPort-000-882-050 O=C1OCc2c1cccc2 O=COCcc5cccc6 InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 WNZQDUSMALZDQF-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCc2ccccc21 cC(=O)OC IMPPAT3_PHYID002776 CID_7148 Propiophenone propiophenone|propiophenone (2-methoxy-3,4-methylene dioxyphenyl-propan-1-one) CID_7148 CHEMBL193446 CHEBI:425902 ZINC000001747833 E599A8OKQH SCHEMBL76464 MolPort-000-871-248 CCC(=O)c1ccccc1 CCC=O)cccccc6 InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 KRIOVPPHQSLHCZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID002777 CID_5316860 Syringin ligustrin|syringin|Syringin CID_5316860 CHEMBL250872 CHEBI:9380 ZINC000003779261 I6F5B11C96 SCHEMBL409032 MolPort-001-740-440 OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC IMPPAT3_PHYID002778 CAS_455947-64-5 (1S,4s,8s)-8,9-dihydroxytetrahydrocarvone (1s,4s,8s)-8,9-dihydroxytetrahydrocarvone OC[C@]([C@H]1CC[C@@H](C(=O)C1)C)(O)C OC[C@][C@H]CC[C@@H]C=O)C6))C)))))O)C InChI=1S/C10H18O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-8,11,13H,3-6H2,1-2H3/t7-,8-,10+/m0/s1 JICIVEUAPHTTNP-OYNCUSHFSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CO;CC(=O)C IMPPAT3_PHYID002779 CID_10678630 1-Deoxy-d-glucitol 1-deoxy-d-glucitol CID_10678630 ZINC000003872642 SCHEMBL218934 OC[C@H]([C@H]([C@@H]([C@@H](O)C)O)O)O OC[C@H][C@H][C@@H][C@@H]O)C))O))O))O InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6+/m0/s1 SKCKOFZKJLZSFA-SLPGGIOYSA-N CO IMPPAT3_PHYID002780 CID_166761 5-Deoxyribitol 1-deoxyl-d-ribitol CID_166761 ZINC000004995356 SCHEMBL1694138 OC[C@H]([C@H]([C@@H](O)C)O)O OC[C@H][C@H][C@@H]O)C))O))O InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5-/m0/s1 FJGNTEKSQVNVTJ-LMVFSUKVSA-N CO IMPPAT3_PHYID002781 CID_10796790 (2R,3R,4S)-pentane-1,2,3,4-tetrol 1-deoxyl-d-xylitol CID_10796790 ZINC000004995360 SCHEMBL4980946 OC[C@H]([C@@H]([C@@H](O)C)O)O OC[C@H][C@@H][C@@H]O)C))O))O InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5+/m0/s1 FJGNTEKSQVNVTJ-VPENINKCSA-N CO IMPPAT3_PHYID002782 CID_161815 (4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one 2-deoxy-d-lyxono-1,4-lactone|2-deoxy-d-ribono-1,4-lactone CID_161815 CHEMBL98888 CHEBI:17281 ZINC000004095906 SCHEMBL3394583 MolPort-028-959-565 OC[C@H]1OC(=O)C[C@@H]1O OC[C@H]OC=O)C[C@@H]5O InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 YIXDEYPPAGPYDP-IUYQGCFVSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CO;CC(=O)OC IMPPAT3_PHYID002783 CID_12367 2-Nonanol 2-nonanol|2-nonyl-alcohol|nonan-2-ol|2-nonanol|2-nonanol|Nonan-2-ol|nonan-2-01|2-Nonanol CID_12367 CHEMBL454517 CHEBI:78304 292T5234DX SCHEMBL162308 MolPort-001-759-249 CCCCCCCC(O)C CCCCCCCCO)C InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3 NGDNVOAEIVQRFH-UHFFFAOYSA-N CO IMPPAT3_PHYID002784 CID_15885844 (2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol 6 monoterpenoid glycosides 3,7-dimethyloct-3(10)-ene-1,2,6,7-tetrol CID_15885844 ZINC000015120789 OC[C@H](/C(=C/C[C@@H](C(O)(C)C)O)/C)O OC[C@H]/C=C/C[C@@H]CO)C)C))O))))/C))O InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+/t8-,9+/m1/s1 QJGNMNVVLILWRD-CNTVWIKJSA-N CO;C/C=C(\C)C IMPPAT3_PHYID002785 CID_188977 Benzyl beta-d-glucopyranoside benzyl beta-d-glucopyranoside|benzyl-beta-d-glucoside|benzyl-β-d-glucoside CID_188977 CHEMBL2336738 CHEBI:141411 ZINC000005736909 7ILL1IJM8R SCHEMBL5026363 MolPort-001-740-520 OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1 GKHCBYYBLTXYEV-UJPOAAIJSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC IMPPAT3_PHYID002786 CID_7657 Dibenzyl ether benzylether CID_7657 CHEMBL152299 CHEBI:87411 ZINC000001687322 2O6CNO27RJ SCHEMBL27380 MolPort-001-789-586 O(Cc1ccccc1)Cc1ccccc1 OCcccccc6)))))))Ccccccc6 InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 MHDVGSVTJDSBDK-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(COCC2CCCCC2)CC1 c1ccc(COCc2ccccc2)cc1 COC IMPPAT3_PHYID002787 CID_14162691 Vicinin 2 vecinin CID_14162691 OCC1OC(Oc2c(O)c(OC3OC(CO)C(C(C3O)O)O)c(c3c2oc(cc3=O)c2ccc(cc2)O)O)C(C(C1O)O)O OCCOCOccO)cOCOCCO))CCC6O))O))O))))))ccc6occc6=O)))cccccc6))O)))))))))O))))))CCC6O))O))O InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2 CSNXTSWTBUEIJB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cc(OC3CCCCO3)cc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID002788 CID_14484636 Betulalbuside betulalbuside CID_14484636 CHEBI:174515 MolPort-029-887-067 OC[C@H]1O[C@@H](OC/C(=C/CCC(C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/CCCC=C))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1 WEHZDNHJZBEGME-GTQRNPCRSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;C/C=C(/C)C;C=CC IMPPAT3_PHYID002789 CID_169019 D-Threitol d-threitol|threitol CID_169019 CHEBI:48300 ZINC000000895269 6DN82XBT5M SCHEMBL17766 MolPort-003-931-349 OC[C@H]([C@@H](CO)O)O OC[C@H][C@@H]CO))O))O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 UNXHWFMMPAWVPI-QWWZWVQMSA-N CO IMPPAT3_PHYID002790 CAS_38174-54-8 Dihydrodillapiole dihydrodillapiole CCCc1cc2OCOc2c(c1OC)OC CCCcccOCOc5cc9OC)))OC InChI=1S/C12H16O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h6H,4-5,7H2,1-3H3 FAXSCILDKXZFKA-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c1cOCO1;cOC IMPPAT3_PHYID002791 CAS_22027-56-1 Dillapionic acid dillapionic acid COc1c(cc2c(c1OC)OCO2)C(=O)O COcccccc6OC)))OCO5))))))C=O)O InChI=1S/C10H10O6/c1-13-7-5(10(11)12)3-6-8(9(7)14-2)16-4-15-6/h3H,4H2,1-2H3,(H,11,12) FRDRMVXVIUVAPV-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cOC;c1cOCO1;cC(=O)O IMPPAT3_PHYID002792 CID_536450 6,6-Dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one 6,6-dimethyl-2-(3-oxobutyl) bicyclo(3.1.1) heptan-3-one CID_536450 SCHEMBL21963658 CC(=O)CCC1C(=O)CC2CC1C2(C)C CC=O)CCCC=O)CCCC6C4C)C InChI=1S/C13H20O2/c1-8(14)4-5-10-11-6-9(7-12(10)15)13(11,2)3/h9-11H,4-7H2,1-3H3 POVCXAOBNHLOOF-UHFFFAOYSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(C)=O;CC(=O)C IMPPAT3_PHYID002793 CID_220090 3-Isopropyl-4-methyl-1-pentyn-3-ol 3-isopropyl-4-methyl-1-pentyn-3-ol CID_220090 ZINC000001640855 SCHEMBL234858 CC(C(C(C)C)(C#C)O)C CCCCC)C))C#C))O))C InChI=1S/C9H16O/c1-6-9(10,7(2)3)8(4)5/h1,7-8,10H,2-5H3 DIFXCBNNWBBNCA-UHFFFAOYSA-N CO;C#CC IMPPAT3_PHYID002794 CID_565267 4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-2-one dihydroumbellulone CID_565267 CC1CC(=O)C2(C1C2)C(C)C CCCC=O)CC5C3))CC)C InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h6-8H,4-5H2,1-3H3 HWBBMVBLJACLIN-UHFFFAOYSA-N CC1CCC2CC12 OC1CCC2CC12 O=C1CCC2CC12 CC(=O)C IMPPAT3_PHYID002795 CID_543517 2-Isopropyl-2,5-dimethylcyclohexanone cyclohexanone,2-isopropyl-2,5-dimethyl CID_543517 CC1CCC(C(=O)C1)(C)C(C)C CCCCCC=O)C6))C)CC)C InChI=1S/C11H20O/c1-8(2)11(4)6-5-9(3)7-10(11)12/h8-9H,5-7H2,1-4H3 PFXHRFGMSHIJQV-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID002796 CID_172146 Octadecenoic acid, (E)- octadecenoic acid CID_172146 CHEBI:50573 CCCCCCCCCCCCCCCC=CC(=O)O CCCCCCCCCCCCCCCC=CC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) LKOVPWSSZFDYPG-UHFFFAOYSA-N CC=CC(=O)O IMPPAT3_PHYID002797 CID_5281125 Petroselinic acid petroselinic acid|petroselinic-acid|Petroselinic acid|Petroselenic acid|6-octadecenoic acid, (z)- CID_5281125 CHEMBL3139878 CHEBI:28194 ZINC000008221028 3A10DOC461 SCHEMBL93332 MolPort-003-959-363 CCCCCCCCCCC/C=C\CCCCC(=O)O CCCCCCCCCCC/C=C\CCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- CNVZJPUDSLNTQU-SEYXRHQNSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID002798 CID_177156 Archangelin archangelin CID_177156 CHEBI:174542 ZINC000005766405 O=c1ccc2c(o1)cc1c(c2OCC2=C(C)CC(CC2)(C)C)cco1 O=ccccco6)cccc6OCC=CC)CCCC6))C)C))))))))cco5 InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3 NETRCGJRLNZPCW-UHFFFAOYSA-N CC1CCC2C(C1)CC1CCCC1C2CCC1CCCCC1 OC1CCC2C(CC3OCCC3C2OCC2CCCCC2)O1 O=c1ccc2c(OCC3=CCCCC3)c3ccoc3cc2o1 c=O;coc;cOC;CC(=C(C)C)C IMPPAT3_PHYID002799 CID_160544 4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one oxypeucedanin CID_160544 CHEMBL1510267 CHEBI:174722 AL8MV76MSB SCHEMBL21986501 MolPort-001-943-940 O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1 O=ccccco6)cccc6OCCOC3C)C)))))))cco5 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 QTAGQHZOLRFCBU-UHFFFAOYSA-N CC1CCC2C(C1)CC1CCCC1C2CCC1CC1 OC1CCC2C(CC3OCCC3C2OCC2CO2)O1 O=c1ccc2c(OCC3CO3)c3ccoc3cc2o1 c=O;coc;cOC;CC1OC1(C)C IMPPAT3_PHYID002800 CAS_1330-16-1 Pinene pinene|pinene|Pinene CC1CCC2CC1C2(C)C CCCCCCC6C4C)C InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3 XOKSLPVRUOBDEW-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 IMPPAT3_PHYID002801 CID_6441273 Ostruthol ostruthol|Ostruthol CID_6441273 CHEMBL1812644 CHEBI:69831 DRR3UAR32Y SCHEMBL5088602 C/C=C(\C(=O)O[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2)/C C/C=C\C=O)O[C@@H]CO)C)C))COccccoc5ccc9ccc=O)o6))))))))))))))))))/C InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1 WXULKGXQMWVWMP-OMLDUKLJSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 C/C=C(/C)C(=O)OC;CO;cOC;coc;c=O IMPPAT3_PHYID002802 CID_98608 Phellopterin phellopterin|Phellopterin|phellopterin(5-methoxy-8-γ,γ-dimethylallyloxy psoralen) CID_98608 CHEMBL452751 CHEBI:80887 ZINC000001559986 SCHEMBL2468854 MolPort-009-015-193 COc1c2ccoc2c(c2c1ccc(=O)o2)OCC=C(C)C COccccoc5ccc9ccc=O)o6))))))OCC=CC)C InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 BMLZFLQMBMYVHG-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID002803 CID_1781413 Umbelliprenin umbelliprenin|Umbelliprenin CID_1781413 CHEMBL156127 CHEBI:172086 ZINC000002126785 MSD8N8A1LQ SCHEMBL18265478 MolPort-002-702-127 C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC=C(C)C)\C C/C=C\COcccccc6)oc=O)cc6))))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ GNMUGVNEWCZUAA-WOWYBKFKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(\C)C;cOC;coc;c=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID002804 CID_534607 12-Methyl-13-tridecanolide 12-methyl-13-tridecanolide|12-methyl-omega-tridecanolide CID_534607 SCHEMBL547347 CC1CCCCCCCCCCC(=O)OC1 CCCCCCCCCCCCC=O)OC%14 InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3 NFNWPPOMMYDNFQ-UHFFFAOYSA-N CC1CCCCCCCCCCCCC1 OC1CCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID002805 CID_71586977 Archangelenone archangelenone CID_71586977 CHEBI:66460 AG84U27TWU CC(=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C CC=CCOcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))))C InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1 GYSDUVRPSWKYDJ-SFHVURJKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cOC;cC(=O)C;cO IMPPAT3_PHYID002806 CID_12530 Tridecanoic acid tridecanoic acid|tridecanoic acid|Tridecanoic acid|tri-decanoic|tridecanoicacid|Tridecanoic acid CID_12530 CHEMBL107874 CHEBI:45919 ZINC000001628119 19936LIY2V SCHEMBL22778 MolPort-001-780-047 CCCCCCCCCCCCC(=O)O CCCCCCCCCCCCC=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002807 CID_101364 1,1-Diethoxyoctane 1,1-diethoxyoctane CID_101364 ZINC000001600490 T6T180YN5R SCHEMBL3506995 CCCCCCCC(OCC)OCC CCCCCCCCOCC)))OCC InChI=1S/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3 BRKIPAWFUDCCOO-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID002808 CID_15596 Oxacyclotetradecan-2-one 13-tridecanolide|tridecanolide CID_15596 ZINC000004023310 Y9JR19NHXS SCHEMBL546665 MolPort-001-917-573 O=C1CCCCCCCCCCCCO1 O=CCCCCCCCCCCCCO%14 InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 IUDIJIVSWGWJNV-UHFFFAOYSA-N CC1CCCCCCCCCCCCC1 OC1CCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID002809 CID_235414 Oxacyclohexadecan-2-one 15-pentadecanolide|exaltolide|pentadecanolide|cyclopentadecanolide CID_235414 CHEMBL3560504 ZINC000004023520 OK17S3S98K SCHEMBL114310 MolPort-002-508-812 O=C1CCCCCCCCCCCCCCO1 O=CCCCCCCCCCCCCCCO%16 InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 FKUPPRZPSYCDRS-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID002810 CID_3639916 Oxacyclooctadecan-2-one 17-heptadecanolide|heptadecanolide CID_3639916 ZINC000004023505 SCHEMBL3092681 MolPort-002-508-801 O=C1CCCCCCCCCCCCCCCCO1 O=CCCCCCCCCCCCCCCCCO%18 InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2 FXQOOHFUXNQCKQ-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID002811 CID_53316971 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (+)-oxypeucedanin CID_53316971 CHEMBL1651087 ZINC000000225574 O=c1cc(OC[C@@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1 O=cccOC[C@@H]OC3C)C))))))cco6)cccc6)cco5 InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1 NUCBCBCPICFGMZ-AWEZNQCLSA-N CC1CC(CCC2CC2)C2CC3CCCC3CC2C1 OC1CC(OCC2CO2)C2CC3CCOC3CC2O1 O=c1cc(OCC2CO2)c2cc3ccoc3cc2o1 c=O;cOC;C[C@@H]1OC1(C)C;coc IMPPAT3_PHYID002812 CID_56776263 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 2'-angeloyl-3'-isovaleryl-vaginate|2'-angeloyl-3'-isovaleryl vaginate CID_56776263 MolPort-019-936-901 C/C=C(\C(=O)OC1c2c(OC1C(OC(=O)CC(C)C)(C)C)ccc1c2oc(=O)cc1)/C C/C=C\C=O)OCccOC5COC=O)CCC)C)))))C)C))))cccc6oc=O)cc6)))))))))))))/C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- HQKAYCHMYMSSEQ-AUWJEWJLSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 C/C=C(/C)C(=O)OC;cOC;COC(C)=O;coc;c=O IMPPAT3_PHYID002813 CID_77224 1,1-Diethoxyhexane 1,1-diethoxyhexane CID_77224 ZINC000002504529 SCHEMBL3380382 MolPort-001-779-973 CCCCCC(OCC)OCC CCCCCCOCC)))OCC InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3 WNHOMUCDFNTSEV-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID002814 CID_8314 2-Methylbutanoic acid 2-methyl-butanoic-acid|2-methyl-butyric-acid|2-methylbutyrate|methylethylacetic acid|2-methylbutyric acid|2-methyl butanoic acid|methylethyl acetic acid|2-methylbutanoic acid|2-methylbutyricacid CID_8314 CHEMBL1160012 CHEBI:37070 PX7ZNN5GXK SCHEMBL49960 MolPort-001-779-742 CC(C(=O)O)CC CCC=O)O))CC InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) WLAMNBDJUVNPJU-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002815 CID_5353086 (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene (e,z)-alpha-farnesene|sesquicitronellene|Sesquicitronellene|(e,z)- α -farnesene|(e,z)-α-farnesene CID_5353086 CHEBI:39240 ZINC000062233804 3ZHF30A34I SCHEMBL18493447 C=C/C(=C/C/C=C(\CCC=C(C)C)/C)/C C=C/C=C/C/C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12- CXENHBSYCFFKJS-DZKMRSEMSA-N C=C/C(C)=C/C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID002816 CID_9855585 Oxacycloundecan-2-one decanolide CID_9855585 ZINC000013509502 SCHEMBL2480285 O=C1CCCCCCCCCO1 O=CCCCCCCCCCO%11 InChI=1S/C10H18O2/c11-10-8-6-4-2-1-3-5-7-9-12-10/h1-9H2 GHZRKQCHJFHJPX-UHFFFAOYSA-N CC1CCCCCCCCCC1 OC1CCCCCCCCCO1 O=C1CCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID002817 CID_10947 3-Methylcyclopentadecanone muscone CID_10947 5JO79R7S9R SCHEMBL230871 MolPort-002-498-075 CC1CCCCCCCCCCCCC(=O)C1 CCCCCCCCCCCCCCC=O)C%15 InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 ALHUZKCOMYUFRB-UHFFFAOYSA-N CC1CCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCC1 O=C1CCCCCCCCCCCCCC1 CC(=O)C IMPPAT3_PHYID002818 CID_577203 8alpha-3-Copaen-8-ol α-copaen-8-ol CID_577203 SCHEMBL13627132 CC(C1C(O)CC2(C3C1C2C(=CC3)C)C)C CCCCO)CCCC6C4C=CC6))C)))))C)))))C InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10-14,16H,6-7H2,1-4H3 BVCNHEVITXGCEP-UHFFFAOYSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C;CO IMPPAT3_PHYID002819 CID_5367385 5-Undecen-3-yne 5-undecen-3-yne CID_5367385 SCHEMBL16633593 CCCCC/C=C/C#CCC CCCCC/C=C/C#CCC InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h10-11H,3-5,7,9H2,1-2H3/b11-10+ HKGRHUQPBWLCLA-ZHACJKMWSA-N CC#C/C=C/C IMPPAT3_PHYID002820 CID_23623651 Bornyl isovalerate bornyval|bornyl isovalerate CID_23623651 ZINC000001851053 4P1Q0678RW SCHEMBL14867335 CC(CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C CCCC=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C))))))))C InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1 MPYYVGIJHREDBO-YWPYICTPSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID002821 CID_8900 Heptane heptane|heptane|n-heptane CID_8900 CHEMBL134658 CHEBI:43098 ZINC000001691363 456148SDMJ SCHEMBL699 MolPort-001-783-726 CCCCCCC CCCCCCC InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 IMNFDUFMRHMDMM-UHFFFAOYSA-N IMPPAT3_PHYID002822 CID_2879 p-Cresol cresol,p-|p-cresol|p-cresol|p-tolyl alcohol|4-methylphenol|P-Cresol CID_2879 CHEMBL16645 CHEBI:17847 ZINC000000897142 1MXY2UM8NV SCHEMBL375 MolPort-000-872-040 Cc1ccc(cc1)O Ccccccc6))O InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 IWDCLRJOBJJRNH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID002823 CID_13190 1-Undecene undec-1-ene|1-undecene|Undec-1-ene|undecene CID_13190 CHEBI:77444 ZINC000001699445 1446756A8F SCHEMBL35162 MolPort-001-756-623 CCCCCCCCCC=C CCCCCCCCCC=C InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3 DCTOHCCUXLBQMS-UHFFFAOYSA-N C=CC IMPPAT3_PHYID002824 CID_10864 Pentylbenzene pentylbenzene|pentylbenzene|1-phenylpentane CID_10864 ZINC000001699444 5409M6Z67M SCHEMBL35869 MolPort-001-762-349 CCCCCc1ccccc1 CCCCCcccccc6 InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 PWATWSYOIIXYMA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID002825 CID_5366155 Isoamyl angelate 3-methylbutyl-angelate|Isoamyl angelate|isoamyl angelate|iso-amyl angelate, CID_5366155 ZINC000002558674 SCHEMBL872902 MolPort-016-580-592 C/C=C(\C(=O)OCCC(C)C)/C C/C=C\C=O)OCCCC)C))))))/C InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5- ZARFDQHJMNVNLE-UITAMQMPSA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID002826 CID_108518 Nonan-3-yl acetate 3-nonyl acetate CID_108518 7J2FQY0W0R SCHEMBL227644 MolPort-039-332-842 CCCCCCC(OC(=O)C)CC CCCCCCCOC=O)C)))CC InChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3 GPBFEZPGSQXMPX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002827 CID_15448 2-Undecanol 2-undecanol|2-undecylalcohol|undecan-2-ol|2-undecanol|Undecan-2-ol|undecan-2-01 CID_15448 CHEBI:77930 49PCZ1S7LY SCHEMBL378851 MolPort-001-783-215 CCCCCCCCCC(O)C CCCCCCCCCCO)C InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3 XMUJIPOFTAHSOK-UHFFFAOYSA-N CO IMPPAT3_PHYID002828 CID_18757719 5-Methylhexyl 2-methylbutanoate isoheptyl 2-methylbutyrate CID_18757719 SCHEMBL7218963 CCC(C(=O)OCCCCC(C)C)C CCCC=O)OCCCCCC)C))))))))C InChI=1S/C12H24O2/c1-5-11(4)12(13)14-9-7-6-8-10(2)3/h10-11H,5-9H2,1-4H3 NSALWSUXLYVZBR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002829 CID_91850 Heptyl isovalerate heptyl isopentanoate|heptyl isovalerate CID_91850 ZINC000100314182 479G1Y20YZ SCHEMBL4316279 CCCCCCCOC(=O)CC(C)C CCCCCCCOC=O)CCC)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3 NPBMPHKEFVCCEY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002830 CID_91753627 (1S,2S,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene longipinene|longipinene|Longipinene|longipinene* CID_91753627 ZINC000102945317 CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C CC=CC[C@H][C@H][C@@H]6[C@@]4C)CCCC7C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m0/s1 HICYDYJTCDBHMZ-XFMPKHEZSA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1=CC2C3CCCCC2C3C1 CC=C(C)C IMPPAT3_PHYID002831 CID_18757741 6-Methylheptyl 2-methylbutanoate isooctyl 2-methylbutyrate CID_18757741 SCHEMBL7224119 CCC(C(=O)OCCCCCC(C)C)C CCCC=O)OCCCCCCC)C)))))))))C InChI=1S/C13H26O2/c1-5-12(4)13(14)15-10-8-6-7-9-11(2)3/h11-12H,5-10H2,1-4H3 YNYPOSLGRAFYEW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002832 CID_7651 Benzyl isovalerate benzyl isovalerate|benzyl isovalerate|benzyl3-methyl butyrate CID_7651 CHEMBL3184059 ZINC000001677791 87UKH01DMA SCHEMBL111390 MolPort-003-959-965 CC(CC(=O)OCc1ccccc1)C CCCC=O)OCcccccc6))))))))))C InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 HVJKZICIMIWFCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID002833 CID_228769 Octyl isovalerate 1-octyl isovalerate|octyl isovalerate CID_228769 ZINC000001584039 TR83HG1KKX SCHEMBL872735 CCCCCCCCOC(=O)CC(C)C CCCCCCCCOC=O)CCC)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3 FUBGRVHGQADOJI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002834 CID_5319992 (-)-Myrtenyl isovalerate myrtenyl isovalerate CID_5319992 CHEBI:173710 SCHEMBL19919382 CC(CC(=O)OCC1=CCC2CC1C2(C)C)C CCCC=O)OCC=CCCCC6C4C)C))))))))))))C InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3 TVGPYTOYKLZBPA-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID002835 CID_74477 Oroselone oroselone CID_74477 CHEMBL1708543 CHEBI:174165 O=c1ccc2c(o1)c1cc(oc1cc2)C(=C)C O=ccccco6)cccoc5cc9))))C=C)C InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3 FQCPXIJRWHRHIP-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 c=O;coc;cC(=C)C IMPPAT3_PHYID002836 CID_68082 Isobergapten isobergapten|isobergaptene|Isobergapten CID_68082 CHEMBL141690 CHEBI:81487 ZINC000001846642 27X3V737WH SCHEMBL2253427 MolPort-000-882-155 COc1cc2occc2c2c1ccc(=O)o2 COcccoccc5cc9ccc=O)o6 InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 AJSPSRWWZBBIOR-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 cOC;coc;c=O IMPPAT3_PHYID002837 CID_10870 Isobutylbenzene isobutylbenzene|Isobutylbenzene|(2-methylpropyl)benzene|isobutyl benzene CID_10870 CHEMBL195882 CHEBI:43261 ZINC000001615327 FI94T26KGB SCHEMBL57393 MolPort-001-762-123 CC(Cc1ccccc1)C CCCcccccc6)))))))C InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 KXUHSQYYJYAXGZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID002838 CID_7335 Carvyl acetate carvyl acetate|carveol acetate|carvyl acetate i|carvyl acetate ii|Carvyl acetate CID_7335 CHEMBL1351619 SCHEMBL347350 CC(=O)OC1CC(CC=C1C)C(=C)C CC=O)OCCCCC=C6C))))C=C)C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3 YTHRBOFHFYZBRJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID002839 CID_255195 2-(3-Methylphenyl)propan-2-ol m-cymen-8-ol|m-cymenol CID_255195 ZINC000001596591 SCHEMBL2538414 Cc1cccc(c1)C(O)(C)C Ccccccc6)CO)C)C InChI=1S/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3 NARIBLVZTLPQJB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID002840 CID_17536 Oxypeucedanin hydrate oxypeucedanin hydrate|Oxypeucedanin hydrate CID_17536 CHEMBL454060 CHEBI:69829 ZINC000000477938 MolPort-000-882-110 O=c1ccc2c(o1)cc1c(c2OC[C@H](C(O)(C)C)O)cco1 O=ccccco6)cccc6OC[C@H]CO)C)C))O)))))cco5 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 PEWFWDOPJISUOK-CYBMUJFWSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CO IMPPAT3_PHYID002841 CID_5281371 Archangelicin archangelicin CID_5281371 CHEMBL1426896 ZINC000004097906 903ARG2Y81 SCHEMBL12236577 MolPort-019-936-883 C/C=C(\C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)/C(=C\C)/C)(C)C)ccc1c2oc(=O)cc1)/C C/C=C\C=O)O[C@@H]ccO[C@@H]5COC=O)/C=C\C))/C))))C)C))))cccc6oc=O)cc6)))))))))))))/C InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1 RVGGCRQPGKFZDS-AKRYRNCVSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 C/C=C(/C)C(=O)OC;cOC;coc;c=O IMPPAT3_PHYID002842 CID_4825 Pimpinellin pimpinellin|Pimpinellin CID_4825 CHEMBL1491809 CHEBI:8213 ZINC000000898309 D419UK1B4L SCHEMBL2255899 MolPort-000-881-658 COc1c(OC)c2occc2c2c1ccc(=O)o2 COccOC))coccc5cc9ccc=O)o6 InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 BQPRWZCEKZLBHL-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 cOC;coc;c=O IMPPAT3_PHYID002843 CID_4348752 13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl ketone|ketone (c29h56o) CID_4348752 OC1CCC2(C(=CCC3C2CCC2(C3Cc3c2c(C)nc2c3c(N)c(s2)C(=O)c2ccccc2)C)C1)C OCCCCC=CCCC6CCCC6Ccc5cC)ncc6cN)cs5)C=O)cccccc6)))))))))))))))))C))))))))C6))C InChI=1S/C32H36N2O2S/c1-17-26-22(25-27(33)29(37-30(25)34-17)28(36)18-7-5-4-6-8-18)16-24-21-10-9-19-15-20(35)11-13-31(19,2)23(21)12-14-32(24,26)3/h4-9,20-21,23-24,35H,10-16,33H2,1-3H3 QBIHXGYLGBTZMN-UHFFFAOYSA-N CC(C1CCCCC1)C1CC2CCC3C(CC4C5CCC6CCCCC6C5CCC34)C2C1 OC(C1CCCCC1)C1CC2C(NCC3C2CC2C4CCC5CCCCC5C4CCC32)S1 O=C(c1ccccc1)c1cc2c3c(cnc2s1)C1CCC2C4CCCCC4=CCC2C1C3 CO;CC=C(C)C;cnc;cN;csc;cC(c)=O IMPPAT3_PHYID002844 CID_8955 Pregnenolone pregnenolone CID_8955 CHEMBL253363 CHEBI:16581 ZINC000003861150 73R90F7MQ8 SCHEMBL129572 MolPort-002-506-906 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ORNBQBCIOKFOEO-QGVNFLHTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID002845 CID_5280371 Bergaptol bergaptol CID_5280371 CHEMBL242711 CHEBI:17377 ZINC000005842977 KTC8ANI30F SCHEMBL194016 MolPort-003-665-737 O=c1ccc2c(o1)cc1c(c2O)cco1 O=ccccco6)cccc6O))cco5 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H GIJHDGJRTUSBJR-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;cO;coc IMPPAT3_PHYID002846 CID_625383 Isooxypeucedanin isooxypeucedanin|Isooxypeucedanin CID_625383 ZINC000003153114 XW1F9H282B O=c1ccc2c(o1)cc1c(c2OCC(=O)C(C)C)cco1 O=ccccco6)cccc6OCC=O)CC)C))))))cco5 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3 USLPJJIUMAKBIU-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CC(C)=O IMPPAT3_PHYID002847 CID_182277 Saxalin saxalin CID_182277 O=c1ccc2c(o1)cc1c(c2OCC(C(Cl)(C)C)O)cco1 O=ccccco6)cccc6OCCCCl)C)C))O)))))cco5 InChI=1S/C16H15ClO5/c1-16(2,17)13(18)8-21-15-9-3-4-14(19)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,18H,8H2,1-2H3 QPHPWCUVCZXUEP-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CCl;CO IMPPAT3_PHYID002848 CID_5317564 Xanthotoxol geranyl ether 8-geranyloxypsoralen|8-geranyloxy-psoralen|8-gernyloxypsoralen|psoralen, 8-geranyloxy CID_5317564 CHEMBL1412710 CHEBI:174547 ZINC000002529828 SCHEMBL4538668 MolPort-004-956-052 C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C C/C=C\COccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ SOVNCTNQAWWYAQ-OQLLNIDSSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 C/C=C(\C)C;cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID002849 CID_343166 Angelicolide angelicolide CID_343166 ZINC000005663800 CCC[C@H]1[C@H](CCC)[C@]2([C@@]31OC(=O)C1=C3CCC=C1)OC(=O)C1=C2CCC=C1 CCC[C@H][C@H]CCC)))[C@][C@]4OC=O)C=C5CCC=C6)))))))))OC=O)C=C5CCC=C6 InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3/t19-,20-,23+,24+/m0/s1 LSDFCPDLBLFHAT-UWXQAFAOSA-N CC1CC2(CCC23CC(C)C2CCCCC23)C2CCCCC12 OC1OC2(CCC23OC(O)C2CCCCC23)C2CCCCC12 O=C1OC2(CCC23OC(=O)C2=C3CCC=C2)C2=C1C=CCC2 O=C1OCC2=C1C=CCC2 IMPPAT3_PHYID002850 CID_54607915 (1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione angeolide CID_54607915 CHEBI:175020 CCC/C=C\1/OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC CCC/C=C/OC=O)C=C[C@H]CC[C@@]/96[C@]OC=O)C=C5CCC=C6))))))))[C@H]6CCC InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11+/t15-,17+,23+,24+/m1/s1 DZMFTLLDUYBHLI-FSEWZPIJSA-N CC1CC2(CC3CCC24C(C)CC(C)C4C3)C2CCCCC12 CC1OC(O)C2CC3CCC12C1(C3)OC(O)C2CCCCC21 C=C1OC(=O)C2=CC3CCC12C1(C3)OC(=O)C2=C1CCC=C2 C/C=C1\CC(=CC)C(=O)O1;O=C1OCC2=C1C=CCC2 IMPPAT3_PHYID002851 CID_15607494 5-Pentyl-cyclohexa-1,3-diene 5-pentyl-1.3-cyclohexadiene CID_15607494 CCCCCC1CC=CC=C1 CCCCCCCC=CC=C6 InChI=1S/C11H18/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9,11H,2-3,5,8,10H2,1H3 PPCHPNONKYLBQT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C1=CCCC=C1 IMPPAT3_PHYID002852 CID_66093 Valerophenone valerophenone|1-phenyl-1-pentanone|butyl phenyl ketone CID_66093 CHEMBL372105 CHEBI:36812 ZINC000001689463 F27Q043NT1 SCHEMBL50014 MolPort-001-793-387 CCCCC(=O)c1ccccc1 CCCCC=O)cccccc6 InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 XKGLSKVNOSHTAD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID002853 CID_5877292 (E)-Ligustilide trans-ligustilide|e-ligustilide CID_5877292 ZINC000013380510 SCHEMBL4087024 CCC/C=C\1/OC(=O)C2=C1CCC=C2 CCC/C=C/OC=O)C=C/5CCC=C6 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8+ IQVQXVFMNOFTMU-DHZHZOJOSA-N CC1CC(C)C2CCCCC12 CC1OC(O)C2CCCCC12 C=C1OC(=O)C2=C1CCC=C2 C/C=C1/OC(=O)C2=C1CCC=C2 IMPPAT3_PHYID002854 CID_94164 alpha-Santalene alpha santalene|alpha-santalene|santalene|alpha-santalene|alpha-Santalene|santalene,alpha-|α-santalene|α-santalone|alpha-santalene|alpha.-santalene|santalene*|alpha-Santalene CID_94164 SCHEMBL2184210 CC(=CCCC1(C)C2CC3C1(C)C3C2)C CC=CCCCC)CCCC5C)C3C6))))))))))C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 KWFJIXPIFLVMPM-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CC=C(C)C IMPPAT3_PHYID002855 CID_31404 Butylated hydroxytoluene 2-6-ditert-butyl-4-methyl-phenol|2,6-di-tert-butyl-4-methylphenol|butylated hydroxytoluene|di-ter-butyl-p-cresol|ionol|butylated hydroxytoluene|2, 6-di-tert-butyl- p-cresol|butylated hydroxytoluene, topanol, vianol|di-ter-butyl p-cresol|buthylhydroxy tholuene|butylated hydroxytoulene|butylatedhydroxytoluene|Butylated Hydroxytoluene CID_31404 CHEMBL146 CHEBI:34247 ZINC000001481993 1P9D0Z171K SCHEMBL3950 MolPort-000-872-015 Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C Ccccccc6)CC)C)C)))O))CC)C)C InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 NLZUEZXRPGMBCV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID002856 CID_642376 3-Butylidenephthalide (Z)-3-butylidenephthalide|phthalide, butylidene|phthalide, n-butylidene CID_642376 CHEMBL249592 CHEBI:68233 ZINC000001573356 6GM611H175 SCHEMBL290482 MolPort-003-960-096 CCC/C=C/1\OC(=O)c2c1cccc2 CCC/C=C\OC=O)cc\5cccc6 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- WMBOCUXXNSOQHM-FLIBITNWSA-N CC1CC(C)C2CCCCC12 CC1OC(O)C2CCCCC12 C=C1OC(=O)c2ccccc21 C/C=C1/ccC(=O)O1 IMPPAT3_PHYID002857 CID_7755 3-Methylvaleric acid beta-methyl-valeric-acid|3-methylvaleric acid|3-methylpentanoic acid|3-methyl valeric acid CID_7755 CHEMBL1789215 CHEBI:166883 85FS4Y39LJ SCHEMBL50835 MolPort-000-157-380 CC(CC)CC(=O)O CCCC))CC=O)O InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) IGIDLTISMCAULB-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002858 CID_5463609 3-Methyl-2-octene 3-methyl-2-octene CID_5463609 SCHEMBL546953 CCCCC/C(=C/C)/C CCCCC/C=C/C))/C InChI=1S/C9H18/c1-4-6-7-8-9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5+ VOKPUAYTTWEUPZ-WEVVVXLNSA-N C/C=C(/C)C IMPPAT3_PHYID002859 CID_1549040 cis-Anethole (z)-anethole|cis-anethole|(Z)-Anethole|anethole, cis|cis- anethole|cis‐anethole|(z)•anethole|cis -anethole|z-anethole CID_1549040 CHEMBL1468832 CHEBI:78412 ZINC000012358735 78AWK1V4GL SCHEMBL57011 C/C=C\c1ccc(cc1)OC C/C=C\cccccc6))OC InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- RUVINXPYWBROJD-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C\C IMPPAT3_PHYID002860 CID_124462767 Angeflorin angeflorin CID_124462767 ZINC000059737294 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23+/m1/s1 ROLSKYQOJWBOTN-RWMNSCGUSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cOC;cO;c=O;coc IMPPAT3_PHYID002861 CID_5280417 3,7-Di-O-methylquercetin 3,7-dimethylquercetin|quercetin-dimethyl-ether|3,7-dimethylquercetin|quercetin-3,7-dimethyl ether CID_5280417 CHEMBL164861 CHEBI:18010 ZINC000005732362 V8R92XSR1M SCHEMBL828941 MolPort-001-742-139 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O))OC)))cccccc6)O))O InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 LUJAXSNNYBCFEE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID002862 CID_44257680 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one isoviolanthin|Isoviolanthin CID_44257680 OCC1O[C@H](C([C@@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@@H][C@@H]6O))O))O))ccO)c[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8?,13?,17-,18+,21-,22+,23?,24?,26-,27-/m0/s1 TWBWSPDILHVKEV-ZHNRVIEFSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;c=O;COC;cO;coc IMPPAT3_PHYID002863 CID_442665 Violanthin violanthin|Violanthin|violanthin (6 CID_442665 CHEBI:9992 ZINC000004098605 SCHEMBL993603 MolPort-021-804-723 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1 MVOUGOXRXQDXDC-RSPRXDBDSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID002864 CID_3084995 Isoschaftoside isoschaftoside|Isoschaftoside|isoschaftoside CID_3084995 CHEMBL2437365 CHEBI:75589 ZINC000059730688 H27X8715V3 SCHEMBL5082977 MolPort-039-141-255 OC[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21+,22+,23+,25-,26-/m0/s1 OVMFOVNOXASTPA-FACHVYPTSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID002865 CID_182689 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one schaftoside|Schaftoside CID_182689 ZINC000095670248 MolPort-046-684-163 OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17+,18+,21-,22+,23+,25-,26+/m0/s1 MMDUKUSNQNWVET-PBJFWRHISA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID002866 CID_44257662 Vicenin 1 vicenin 1|Vicenin 1|vicenin-1 CID_44257662 OCC1O[C@H](C([C@@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21-,22?,23?,25+,26+/m1/s1 OVMFOVNOXASTPA-YYOHTSHRSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID002867 CID_185958 Vicenin 3 6-c-glucosyl-8-c-xylosylapigenin|vicenin-3|Vicenin-3 CID_185958 CHEBI:142905 ZINC000137750365 MolPort-039-338-991 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17-,18-,21+,22-,23-,25+,26+/m1/s1 MMDUKUSNQNWVET-YMYVLOAVSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID002868 CID_6857537 Ergoline ergoline|ergoline|Ergoline CID_6857537 CHEBI:38484 D5RC6H62GW SCHEMBL34241 C1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3 CCN[C@H][C@H]C6)cccccc6cC%10)c[nH]5 InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1 RHGUXDUPXYFCTE-ZWNOBZJWSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 c1cc2c3c(c[nH]c3c1)CC1NCCCC21 CNC;c[nH]c IMPPAT3_PHYID002869 CID_5281613 Diosmin diosmin|diosmine CID_5281613 CHEMBL231884 CHEBI:4631 ZINC000004098512 7QM776WJ5N SCHEMBL120870 MolPort-000-756-016 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O)))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 GZSOSUNBTXMUFQ-YFAPSIMESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;cO;c=O;coc;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID002870 CID_5363374 (Z)-Hex-2-enyl acetate e-2-hexenyl acetate|(e)-2-hexenyl acetate|(z)-2-hexenyl acetate CID_5363374 ZINC000020230653 PT792BQ57D SCHEMBL891744 CCC/C=C\COC(=O)C CCC/C=C\COC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5- HRHOWZHRCRZVCU-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID002871 CID_5365027 (Z)-Non-2-en-1-ol (z)-2-nonen-1-ol|cis-2-Nonen-1-ol CID_5365027 ZINC000051943844 JLW774VC2R SCHEMBL184656 MolPort-003-960-106 CCCCCC/C=C\CO CCCCCC/C=C\CO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7- NSSALFVIQPAIQK-FPLPWBNLSA-N CO;C/C=C\C IMPPAT3_PHYID002872 CID_61040 Linalyl formate linalyl formate|Linalyl formate CID_61040 CHEMBL3185940 3V67WH3R5N SCHEMBL135163 O=COC(CCC=C(C)C)(C=C)C O=COCCCC=CC)C)))))C=C))C InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3 JZOCDHMHLGUPFI-UHFFFAOYSA-N COC=O;CC=C(C)C;C=CC IMPPAT3_PHYID002873 CID_32045 6-Undecanol 6-undecanol CID_32045 ZINC000001605992 SCHEMBL327431 MolPort-001-817-315 CCCCCC(CCCCC)O CCCCCCCCCCC)))))O InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3 YBIXBBGRHOUVBB-UHFFFAOYSA-N CO IMPPAT3_PHYID002874 CID_545627 4,6-Dimethyldodecane 4,6-dimethyl dodecane|4,6-Dimethyldodecane CID_545627 CHEBI:84249 SCHEMBL671306 CCCCCCC(CC(CCC)C)C CCCCCCCCCCCC)))C)))C InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3 FNUQJWPIADDMRS-UHFFFAOYSA-N IMPPAT3_PHYID002875 CID_6432211 Abietatriene abietatriene|Abietatriene|ar-abietatriene|abieta-8,11,13-triene|dehydroabietane|Abietatriene CID_6432211 CHEMBL3343789 CHEBI:86062 SCHEMBL6280790 CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C CCcccccc6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 QUUCYKKMFLJLFS-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 IMPPAT3_PHYID002876 CID_5319484 Apigenin 7-glucuronide apigenin 7-glucuronide|apigenin-7-glucuronide|apigenin-7-o-beta-d-glucuronopyranoside|7-o-glucuronides of apigenin|7-o-glucuronides of apigenin|7-O-glucuronides ofapigenin|7-o-glucuronides ofapigenin|apigenin-7-glucuronide|Apigenin-7-glucuronide CID_5319484 CHEMBL254213 ZINC000013543704 2CQ5KB3CH0 SCHEMBL2400851 MolPort-001-740-947 OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 JBFOLLJCGUCDQP-ZFORQUDYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID002877 CID_154417 Hyoscyamine hyoscyamine|(-)hyoscyamine|l-hyoscyamine|atropine CID_154417,CID_174174 CHEMBL2449003 CHEBI:92712 ZINC000000000056 SCHEMBL1649244 MolPort-035-675-645 OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C OC[C@H]cccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 RKUNBYITZUJHSG-VFSICIBPSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CN(C)C IMPPAT3_PHYID002878 CID_3000322 Hyoscine hyoscine|l-scopolamine|tropane alkaloid|Scopolamine|hyoscine (scopolamine)|hyoscine(scopolamine)|scopolamine|atroscine|hyoscine(scopalimine) CID_3000322 CHEMBL1906925 CHEBI:93572 ZINC000013118910 OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C OC[C@H]cccccc6))))))C=O)OCC[C@@H]N[C@H]C6)[C@@H][C@H]5O3))))C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1 STECJAGHUSJQJN-USLFZFAMSA-N CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21 OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21 O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21 CO;COC(C)=O;CN(C)C;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID002879 CID_441070 Cuskhygrine hellaradine CID_441070 SCHEMBL336170 O=C(CC1CCCN1C)CC1CCCN1C O=CCCCCCN5C)))))))CCCCCN5C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3 ZEBIACKKLGVLFZ-UHFFFAOYSA-N CC(CC1CCCC1)CC1CCCC1 OC(CC1CCCN1)CC1CCCN1 O=C(CC1CCCN1)CC1CCCN1 CC(C)=O;CN(C)C IMPPAT3_PHYID002880 CID_1274465 Scopine scopine|Scopine CID_1274465 CHEMBL4303435 ZINC000021985914 SCHEMBL18577687 OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3 OCC[C@@H][C@@H][C@H][C@H]C7)N5C)))O3 InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+ FIMXSEMBHGTNKT-UPGAHCIJSA-N C1CC2CC(C1)C1CC21 C1CC2NC(C1)C1OC21 C1CC2NC(C1)C1OC21 CO;C[C@@H]1O[C@@H]1C;CN(C)C IMPPAT3_PHYID002881 CID_449293 Tropine tropine|pseudotropine|tropanol|Pseudotropine|Tropine|psi-tropine CID_449293 CHEMBL1356617 ZINC000000158421 SCHEMBL64824 MolPort-018-617-152 OC1C[C@@H]2CC[C@H](C1)N2C OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? CYHOMWAPJJPNMW-DHBOJHSNSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CN(C)C IMPPAT3_PHYID002882 CID_261184 Scopoline oscin|Scopoline|scopoline CID_261184 CHEMBL1394721 SCHEMBL12618459 MolPort-006-151-182 CN1C2CC3CC1C(C2O)O3 CNCCCCC6CC7O))O5 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 MEGPURSNXMUDAE-UHFFFAOYSA-N C1C2CC3CC1CC3C2 C1C2CC3OC1CC3N2 C1C2CC3OC1CC3N2 CN(C)C;COC;CO IMPPAT3_PHYID002883 CID_1201543 Cuscohygrine cuscohygrine|meso-cuscohygrine CID_1201543 CHEBI:27920 ZINC000000968237 93FJ3823VL SCHEMBL336171 O=C(C[C@@H]1CCCN1C)C[C@H]1CCCN1C O=CC[C@@H]CCCN5C)))))))C[C@H]CCCN5C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ ZEBIACKKLGVLFZ-TXEJJXNPSA-N CC(CC1CCCC1)CC1CCCC1 OC(CC1CCCN1)CC1CCCN1 O=C(CC1CCCN1)CC1CCCN1 CC(C)=O;CN(C)C IMPPAT3_PHYID002884 CID_6918612 Anisodamine anisodamine CID_6918612 CHEMBL2165224 ZINC000003197739 01343Q8EL8 OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)O OC[C@H]cccccc6))))))C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 WTQYWNWRJNXDEG-RBZJEDDUSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CN(C)C IMPPAT3_PHYID002885 CID_10472 1-Tetracosanol 1-tetracosanol|carnaubylalcohol|lignoceryl alcohol|tetracosan-1-ol|tetracosanol|Lignoceryl alcohol|Tetracosan-1-ol|Tetracosanol CID_10472 CHEBI:77413 ZINC000059724995 2N0PI37IOC SCHEMBL17228 MolPort-003-891-450 CCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3 TYWMIZZBOVGFOV-UHFFFAOYSA-N CO IMPPAT3_PHYID002886 CID_122844 Betulonic acid betulonic acid|betulonic CID_122844 CHEMBL431525 CHEBI:149955 ZINC000008762246 7C1UV6ITF5 SCHEMBL210119 MolPort-019-997-682 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 SLJTWDNVZKIDAU-SVAFSPIFSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)O;C=C(C)C;CC(=O)C IMPPAT3_PHYID002887 CID_10071029 Glutinone glutinone|Glutinone|alnusenone CID_10071029 CHEMBL517609 CHEBI:80831 ZINC000040393108 SCHEMBL20658083 MolPort-035-706-319 O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C O=CCC[C@@H]C=CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))))C6C)C InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1 XUPCBKGIPJPDGW-VZTATICASA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(=CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID002888 CID_9932254 Glutinol 3beta-hydroxyglutin-5-ene|glut-5-en-3beta-ol|glutin-5(6)-en-3-beta-ol|glutinol|Glut-5-en-3beta-ol|Glut-5-en-3β-ol|glut-5-ene-3β-ol|Glutinol CID_9932254 CHEMBL452242 CHEBI:63462 ZINC000040980852 SCHEMBL3132609 MolPort-035-706-308 O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C O[C@H]CC[C@@H]C=CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))))C6C)C InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 HFSACQSILLSUII-ISSAZSKYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID002889 CID_6451060 Ovatodiolide ovatodiolide|Ovatodiolide CID_6451060 CHEMBL470287 ZINC000033985666 SCHEMBL14704328 C/C/1=C\CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C C/C=C\CCC=C[C@H]OC5=O)))C/C=C/[C@H][C@H]CC\%14))C=C)C=O)O5))))))/C InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1 KTYZKXFERQUCPX-XGKXUXTPSA-N CC1CC2CCCC3CC(C)C(C)C3CCCCCCC1C2 CC1C(O)OC2CCCC3CC(CCCCCCC21)C(O)O3 C=C1C(=O)OC2C=CCC3C=C(CCC=CCCC12)C(=O)O3 C/C=C(\C)C;CC1=CCOC1=O;C/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID002890 CID_16898 Heneicosanoic acid heneicosanoic acid|n-heneicosanoic acid CID_16898 CHEMBL1172909 CHEBI:39248 ZINC000006920377 NRY04FUK8H SCHEMBL63618 MolPort-003-935-581 CCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) CKDDRHZIAZRDBW-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002891 CID_17085 Tricosanoic acid tricosanoic acid|Tricosanoic acid CID_17085 CHEMBL1173462 CHEBI:42394 ZINC000006920379 MUC9A0MS6V SCHEMBL250860 MolPort-003-939-689 CCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) XEZVDURJDFGERA-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID002892 CID_21721971 Anisofolin A anisofolin a|Anisofolin A CID_21721971 ZINC000096023854 MolPort-035-705-976 O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))OC=O)/C=C/cccccc6))O))))))))))O)))))))/C=C/cccccc6))O InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38+,39-/m1/s1 LHMKSPOTCLVAKR-AVMIHGAISA-N CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)CC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)CC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID002893 CHEMSPIDER_10306108 Anisofolin B Anisofolin B O=C(OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(cc3=O)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)OC(=O)C)/C=C/c1ccc(cc1)OC(=O)C O=COC[C@H]O[C@@H]OcccOC=O)C)))ccc6)occc6=O)))cccccc6))OC=O)C)))))))))))))))[C@@H][C@H][C@@H]6OC=O)C))))OC=O)C))))OC=O)/C=C/cccccc6))OC=O)C)))))))))))))))))/C=C/cccccc6))OC=O)C InChI=1S/C51H44O20/c1-27(52)62-36-15-7-33(8-16-36)11-21-45(59)61-26-44-48(66-31(5)56)49(67-32(6)57)50(71-46(60)22-12-34-9-17-37(18-10-34)63-28(2)53)51(70-44)68-39-23-42(65-30(4)55)47-40(58)25-41(69-43(47)24-39)35-13-19-38(20-14-35)64-29(3)54/h7-25,44,48-51H,26H2,1-6H3/b21-11+,22-12+/t44-,48-,49+,50-,51-/m1/s1 FGWKTFKOIQMPOK-ANSFNZFPSA-N CC(CCC1CCCCC1)CCC1CCC(CC(C)CCC2CCCCC2)C(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CCC(OC(O)CCC2CCCCC2)C(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cOC(C)=O;coc;c=O;CC(=O)OC IMPPAT3_PHYID002894 CHEMSPIDER_10306109 Anisofolin C Anisofolin C|anisofolin c O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O)))))))/C=C/cccccc6))O InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-38(53-34(46)16-6-22-3-11-25(41)12-4-22)36(47)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38-,39-/m1/s1 DMAQFLQMQDZICP-AFINLADWSA-N CC(CCC1CCCCC1)CCC1CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)CCC1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OCC1OC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)CCC1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)CCC1OC(=O)C=Cc1ccccc1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID002895 CID_5358705 Anisomelic acid anisomelic acid|anisomelic-acid|anisomelic acid CID_5358705 SCHEMBL15576177 C/C/1=C\CC/C(=C/CC/C(=C\C2C(CC1)C(=C)C(=O)O2)/C)/C(=O)O C/C=C\CC/C=C/CC/C=C\CCCC\%14))C=C)C=O)O5))))))/C)))))/C=O)O InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12-,16-9- SORYERHBQFTRIK-XMLQBHOOSA-N CC1CC2CCCCCCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC=CCCC12 C/C=C(\C)C;C/C=C(\C(=O)O)C;C/C=C(/C)C;C=C1CCOC1=O IMPPAT3_PHYID002896 CID_42607911 Prunin 3'',6''-di-p-coumarate prunin-3��,6��-di-p-coumarate CID_42607911 O=C(OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O O=COCCO[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))C[C@H][C@@H]6O))OC=O)/C=C/cccccc6))O))))))))))O)))))))/C=C/cccccc6))O InChI=1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30?,32?,36-,37?,38+,39-/m1/s1 YHSNRKOEKHUGSK-VFHDUFKDSA-N CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)CC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)CC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;cOC;cC(=O)C;CO IMPPAT3_PHYID002897 CID_42607909 Prunin 6''-p-coumarate prunin-6'' -p-coumarate CID_42607909 O=C(OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=COCCO[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))C[C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22?,24?,27-,28+,29?,30-/m1/s1 PLORCKNHUZJPKH-OQMWYOKPSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1 c/C=C/C(=O)OC;CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID002898 CID_6439941 Echinacin echinacin|terniflorin|Terniflorin CID_6439941 CHEMBL3597472 ZINC000059731794 J64J7O64HY O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1 WPQRDUGBKUNFJW-ZZSHFKPLSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 c/C=C/C(=O)OC;CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID002899 CID_11208 2,2-Dimethyloxirane 2,2-dimethyloxirane CID_11208 ZINC000001609008 UJ14MJ1WG0 SCHEMBL50056 MolPort-000-156-531 CC1(C)OC1 CCC)OC3 InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3 GELKGHVAFRCJNA-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1(C)CO1 IMPPAT3_PHYID002900 CID_5364519 cis-3-Octen-1-ol 3Z-Octen-1-ol|z-3-octen-1-ol|(z)-3-octen-1-ol CID_5364519 ZINC000012358877 34A1X2Y8M9 SCHEMBL473591 MolPort-003-960-122 CCCC/C=C\CCO CCCC/C=C\CCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5- YDXQPTHHAPCTPP-WAYWQWQTSA-N CO;C/C=C\C IMPPAT3_PHYID002901 CID_6450832 Vitispirane vitispirane|Vitispirane|vitispiranes|2,10,10-trimethyl-6-methylidene-1-oxaspiro[4,5]dec-7-ene CID_6450832 CC1CCC2(O1)C(=C)C=CCC2(C)C CCCCCO5)C=C)C=CCC6C)C InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3 DUPDJVDPPBFBPL-UHFFFAOYSA-N CC1CCCCC12CCCC2 CC1CCCCC12CCCO2 C=C1C=CCCC12CCCO2 COC;C=C(C)C=CC IMPPAT3_PHYID002902 CID_557156 (-)-Neoclovene-(I), dihydro- (-)-neoclovene-(i) dihydro-|dihydro-(–)-neoclovene CID_557156 CC1CCCC2(C3C1CC2C(C3)(C)C)C CCCCCCCC7CC5CC6)C)C))))))C InChI=1S/C15H26/c1-10-6-5-7-15(4)12-9-14(2,3)13(15)8-11(10)12/h10-13H,5-9H2,1-4H3 MGUPDCNFBFALJD-UHFFFAOYSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 IMPPAT3_PHYID002903 CID_559088 10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol 10-(tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1(2,5)]decan-9-ol CID_559088 OC1C2CCC1C1C(C2CC1)OC1CCCCO1 OCCCCC5CCC7CC5)))OCCCCCO6 InChI=1S/C15H24O3/c16-14-9-4-5-10(14)12-7-6-11(9)15(12)18-13-3-1-2-8-17-13/h9-16H,1-8H2 MHRBJRCWDSMUII-UHFFFAOYSA-N C1CCC(CC2C3CCC2C2CCC3C2)CC1 C1CCC(OC2C3CCC2C2CCC3C2)OC1 C1CCC(OC2C3CCC2C2CCC3C2)OC1 CO;COC(C)OC IMPPAT3_PHYID002904 CID_12304570 Sylvestrene sylvestrene|d-sylvestrene CID_12304570 ZINC000086034086 CC1=CCC[C@H](C1)C(=C)C CC=CCC[C@H]C6)C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1 JWQKMEKSFPNAIB-SNVBAGLBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID002905 CID_521851 p-Mentha-3,8-diene p-Mentha-3,8-diene|p-menth-3,8-diene|p- mentha- 3,8- diene|p-menthα-3,8-diene|p-Mentha-3,8-diene CID_521851 SCHEMBL1157273 CC1CCC(=CC1)C(=C)C CCCCC=CC6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,9H,1,4-5,7H2,2-3H3 AJSJXSBFZDIRIS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C(=CC)C IMPPAT3_PHYID002906 CID_88481 trans-2-tert-Butylcyclohexyl acetate trans-2-tert-butyl cyclohexanol acetate CID_88481 ZINC000000399109 0PJF54P94Y SCHEMBL1551168 CC(=O)O[C@@H]1CCCC[C@H]1C(C)(C)C CC=O)O[C@@H]CCCC[C@H]6CC)C)C InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1 FINOAUDUYKVGDS-GHMZBOCLSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)OC IMPPAT3_PHYID002907 CID_15601429 Occidenol occidenol CID_15601429 CC1=COC=CC2(C1CC(CC2)C(O)(C)C)C CC=COC=CCC7CCCC6))CO)C)C)))))C InChI=1S/C15H24O2/c1-11-10-17-8-7-15(4)6-5-12(9-13(11)15)14(2,3)16/h7-8,10,12-13,16H,5-6,9H2,1-4H3 MHBHVBZBPFDCSL-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCOCCC2C1 C1=CC2CCCCC2C=CO1 CC1=COC=CCC1;CO IMPPAT3_PHYID002908 CID_59284349 Isohibaene Isohibaene|Isohibaene CID_59284349 C[C@@]12CCC3[C@](C2)(C=C1)CCC1C3(C)CCCC1(C)C C[C@]CCC[C@]C6)C=C7))CCCC6C)CCCC6C)C InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15?,16?,18-,19?,20+/m1/s1 GXMKKDDGINQVBE-YKUBFXNGSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CC=CC IMPPAT3_PHYID002909 CID_440909 Pimara-8(14),15-diene (-)-pimaridiene|pimaradiene|sandaracopimaradiene|Pimaradiene|Sandaracopimaradiene|sandaracopimar-8(14), 15-diene|pimara-8(14),15-diene|sandaracopimara-8 (14),15-diene|sandaracopimara-8(14),15-diene|sandaracopimara-8(14),15- diene|Pimara-8(14),15-diene CID_440909 CHEBI:8210 SCHEMBL4560996 C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C C=C[C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 XDSYKASBVOZOAG-RAUXBKROSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C IMPPAT3_PHYID002910 CID_44559813 (-)-Phyllocladene phyllocladene CID_44559813 CHEMBL454740 ZINC000001530342 C=C1C[C@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C C=CC[C@@]C[C@@H]5CC[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20-/m0/s1 ONVABDHFQKWOSV-NDLGOLERSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C IMPPAT3_PHYID002911 CID_643003 trans-Abienol abienol CID_643003 ZINC000033939447 SCHEMBL8731628 C=C/C(=C/C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C C=C/C=C/C[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))/C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1 ZAZVCYBIABTSJR-ITALKTEQSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C/C(C)=C/C;CO IMPPAT3_PHYID002912 CID_12304199 (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde sandaracopimarinal|(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde CID_12304199 ZINC000085774011 C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 JKBKXKTXDKYEOR-VYJAJWGXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C;CC=O IMPPAT3_PHYID002913 CID_44237348 Phyllocladan-16alpha-ol phyllocladanol CID_44237348 C[C@@]1(O)C[C@@]23C[C@H]1CCC3[C@@]1(C(CC2)C(C)(C)CCC1)C C[C@@]O)C[C@]C[C@H]5CCC6[C@@]CCC%10))CC)C)CCC6)))))C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15?,16?,18+,19-,20+/m1/s1 FZSRMADKTOBCNT-WLAIHKBOSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO IMPPAT3_PHYID002914 CID_12314286 Sandaracopimarinol sandaracopimarinol|Sandaracopimarinol CID_12314286 ZINC000033833594 C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)CO InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 JEOZUAHPKAVXSF-VYJAJWGXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C;CO IMPPAT3_PHYID002915 CID_442027 Ferruginol (+)-ferruginol|ferruginol|trans-Ferruginol|Ferruginol CID_442027 CHEMBL197308 CHEBI:78274 ZINC000004097893 SCHEMBL155580 MolPort-001-740-852 CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C CCcccCC[C@@H][C@]c6cc%10O))))C)CCCC6C)C))))))))))))C InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 QXNWVJOHUAQHLM-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cO IMPPAT3_PHYID002916 CID_443474 Abietyl alcohol 7,13-abietadien-18-ol|abietinol|abieta-7,13-dien-18-ol|abietol|Abietyl alcohol CID_443474 CHEMBL304954 CHEBI:29510 642VCU97YR SCHEMBL460212 OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C OC[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CC)C))))))))))C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 GQRUHVMVWNKUFW-LWYYNNOASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CO;CC=C(C)C=C(C)C IMPPAT3_PHYID002917 CID_5319562 Methyl 4-hydroxycinnamate methyl p-hydroxycinnamate|methyl-p-hydroxycinnamate CID_5319562 CHEMBL146816 ZINC000000153731 SCHEMBL547438 MolPort-001-760-655 COC(=O)/C=C/c1ccc(cc1)O COC=O)/C=C/cccccc6))O InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ NITWSHWHQAQBAW-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID002918 CID_5280437 Casbene casbene|casbene CID_5280437 CHEBI:17695 C/C/1=C\CC/C(=C/CC/C(=C/C2C(CC1)C2(C)C)/C)/C C/C=C\CC/C=C/CC/C=C/CCCC\%14))C3C)C)))))/C)))))/C InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ ZJMVJDFTNPZVMB-QOCMWZQCSA-N C1CCCCCCC2CC2CCCCC1 C1CCCCCCC2CC2CCCCC1 C1=CCCC=CC2CC2CCC=CCC1 C/C=C(\C)C IMPPAT3_PHYID002919 CID_11747713 Thunbergene cembrene|Thunbergene CID_11747713 ZINC000008436875 C/C/1=C/CC/C(=C/C/C=C(\C=C\[C@@H](CC1)C(C)C)/C)/C C/C=C/CC/C=C/C/C=C\C=C\[C@@H]CC\%14))CC)C)))))/C)))))/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11-/t20-/m0/s1 DMHADBQKVWXPPM-PDDCSNRZSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCC=CCCC=CCCCC=C1 C/C=C(/C)C;C/C=C(\C)C;C/C=C(C)\C=C\C IMPPAT3_PHYID002920 CID_10336764 Anisomelolide anisomelode|anisomelolide CID_10336764 ZINC000031165530 SCHEMBL16919806 C/C/1=C\CC/C(=C/CC/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O C/C=C\CC/C=C/CC/C=C/[C@H][C@H]CC\%14))C=C)C=O)O5))))))/C)))))/C=O)O InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18+/m1/s1 SORYERHBQFTRIK-PUWPUPSASA-N CC1CC2CCCCCCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC=CCCC12 C/C=C(\C)C;C/C=C(\C(=O)O)C;C/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID002921 CID_177567882 Malabaric acid Malabaric acid|malabaric acid CID_177567882 C/C/1=C\CC/C(=C\CC/C(=C/CC(CC1)C(=C)C)/C)/C(=O)O C/C=C\CC/C=C\CC/C=C/CCCC\%14))C=C)C)))))/C)))))/C=O)O InChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,18H,1,5-6,8-9,11,13-14H2,2-4H3,(H,21,22)/b16-7+,17-12+,19-10+ VEFNCYGNRHYTPX-UAIXMNOISA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 C/C=C(\C)C;C/C=C(/C(=O)O)C;C=C(C)C IMPPAT3_PHYID002922 CID_101593160 2-Acetoxymalabaric acid 2-acetoxymalabaric acid CID_101593160 CC(=O)OC1/C=C(/C)\CC/C=C(\CC/C=C(\CCC1C(=C)C)/C)/C(=O)O CC=O)OC/C=C/C)\CC/C=C\CC/C=C\CCC%14C=C)C)))))/C)))))/C=O)O InChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8-,17-14-,19-11+ UEZWBWGIEOHSAA-RHFHHHDOSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 COC(C)=O;C/C=C(/C)C;C/C=C(/C(=O)O)C;C=C(C)C IMPPAT3_PHYID002923 CID_177544428 Anisomelyl acetate Anisomelyl acetate|anisomelyl acetate CID_177544428 CC(=O)OC/C/1=C/CC/C(=C/CC(CC/C(=C/CC1)/C)C(=C)C)/C CC=O)OC/C=C/CC/C=C/CCCC/C=C/CC\%14)))/C))))C=C)C)))))/C InChI=1S/C22H34O2/c1-17(2)22-14-12-18(3)8-6-10-21(16-24-20(5)23)11-7-9-19(4)13-15-22/h8,11,13,22H,1,6-7,9-10,12,14-16H2,2-5H3/b18-8+,19-13+,21-11+ AVYSQPXMVBYBML-LOFDHVKSSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 COC(C)=O;C/C=C(/C)C;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID002924 CID_177612670 Anisomelol Anisomelol|anisomelol CID_177612670 OC/C/1=C/CC/C(=C/CC(CC/C(=C/CC1)/C)C(=C)C)/C OC/C=C/CC/C=C/CCCC/C=C/CC\%14)))/C))))C=C)C)))))/C InChI=1S/C20H32O/c1-16(2)20-13-11-17(3)7-5-9-19(15-21)10-6-8-18(4)12-14-20/h7,10,12,20-21H,1,5-6,8-9,11,13-15H2,2-4H3/b17-7+,18-12+,19-10+ XRDSQKYTQNTJEH-GKIMJSDBSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 CO;C/C=C(/C)C;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID002925 CID_160597 Anonaine (-)-anonaine|anonaine|anonaine|Anonaine CID_160597 CHEMBL401798 CHEBI:76 SCHEMBL15800856 c1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1 cccc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1 VZTUKBKUWSHDFM-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 c1cOCO1;CNC IMPPAT3_PHYID002926 CID_10144 Liriodenine liriodenine|oxoushinsunine|Liriodenine|Oxoushinsunine|oxoushinsuine (liriodenine) CID_10144 CHEMBL37736 CHEBI:70649 ZINC000000006256 E134R7X4O9 SCHEMBL165803 MolPort-005-981-187 O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1 O=Ccccccc6-ccc%10nccc6ccc%10OCO5 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 MUMCCPUVOAUBAN-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cC(=O)c;cnc;c1cOCO1 IMPPAT3_PHYID002927 CID_97622 Lanuginosine lanuginosine|Lanuginosine CID_97622 CHEMBL389400 L7DSM4NF0P SCHEMBL6687528 COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4 COcccc-ccOCOc5ccc9cC=O)c%13c%17)))ncc6 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3 WLXLLQQGGGHOMA-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID002928 CID_6917970 l-Stepholidine (-)-stepholidine|stepholidine|Stepholidine|(-)stepholidine|stepholidine [(-)2,10-dihydroxy-3,9-dimethoxytetrahydroprotoberberine] CID_6917970 CHEMBL487387 ZINC000022066528 0UPX3E69W8 SCHEMBL10001966 MolPort-020-005-719 COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))O InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 JKPISQIIWUONPB-HNNXBMFYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID002929 CID_160503 Xylopine (-)-xylopine|friedelin (-) xylopine|xylopine|(-)xylopine CID_160503 CHEMBL452201 CHEBI:10083 ZINC000000898806 SCHEMBL6686161 COc1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1 COcccc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5 InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1 RFWCCZDSXIZJMF-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;c1cOCO1 IMPPAT3_PHYID002930 CID_133323 Isoboldine (+) isoboldine|(+)-isoboldine|isoboldine|Isoboldine|(+)isoboldine CID_133323 CHEMBL462880 CHEBI:5986 ZINC000000898659 M002E511AJ SCHEMBL12140647 MolPort-004-955-365 COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1O)N(C)CC4 COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14O)))))NC)CC6 InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 LINHZVMHXABQLB-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID002931 CID_439653 Reticuline (+)-reticuline|(s)-reticuline|Reticuline|+-reticuline|reticuline|(+)reticuline|reticuline,(+)|l(+)-reticuline|reticuline, (+) CID_439653 CHEMBL235212 CHEBI:16718 ZINC000000895630 X35Z551WT4 SCHEMBL147597 MolPort-005-981-212 COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC COcccccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 BHLYRWXGMIUIHG-HNNXBMFYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID002932 CID_160875 Asimilobine asimilobine|asimilobine|(-)-asimilobine CID_160875 CHEMBL469423 CHEBI:70637 ZINC000031166315 MolPort-044-726-717 COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2 COccO)cccc6-cccccc6C[C@H]%10NCC%14 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 NBDNEUOVIJYCGZ-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID002933 CID_441557 Bullatacinone bullatacinone CID_441557 CHEBI:3212 ZINC000008221139 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C[C@H](C(=O)O1)CC(=O)C)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@@H]C[C@H]C=O)O5))CC=O)C))))))))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 KGGVWMAPBXIMEM-ZRTAFWODSA-N CC1CCC(CCCCCCCCCCCC2CCC(C3CCCC3)C2)C1 OC1CCC(CCCCCCCCCCCC2CCC(C3CCCO3)O2)O1 O=C1CCC(CCCCCCCCCCCC2CCC(C3CCCO3)O2)O1 COC(=O)C;CC(C)=O;CO;COC IMPPAT3_PHYID002934 CAS_92280-14-3 Cherimolin 1 cherimolin 1 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@H]1CC[C@@H](O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H][C@H]CC[C@@H]O5)CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))))))O))))O))))))O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+,35+,36+/m0/s1 HKMBLJVHVBJAIH-KWENDKABSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002935 CAS_151837-38-6 Cherimolin 2 cherimolin 2 O(Cc1ccccc1)C[C@H]1[C@H](COCc2ccccc2)[C@H]2[C@@H]1O2 OCcccccc6)))))))C[C@H][C@H]COCcccccc6)))))))))[C@H][C@@H]4O3 InChI=1S/C20H22O3/c1-3-7-15(8-4-1)11-21-13-17-18(20-19(17)23-20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20+/m0/s1 YEXCCZQZQXHKRH-LWYYNNOASA-N C1CCC(CCCC2C(CCCC3CCCCC3)C3CC23)CC1 C1CCC(COCC2C(COCC3CCCCC3)C3OC23)CC1 c1ccc(COCC2C(COCc3ccccc3)C3OC23)cc1 COC;C1C[C@H]2O[C@@H]12 IMPPAT3_PHYID002936 CID_20055814 Cherimoline cherimoline CID_20055814 CHEMBL501061 CCCC(CCC(CCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCCCCC1=CC(OC1=O)C)O)O)O)O CCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCCC=CCOC5=O)))C)))))))))))))))))O))))))))))O))))O))))O InChI=1S/C37H66O8/c1-3-15-29(38)18-19-30(39)20-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)17-14-12-10-8-6-4-5-7-9-11-13-16-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 ILCBHLYWYXFKPH-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002937 CID_457732 4-Methylbenzo[g]quinoline-5,10-dione cleistopholine CID_457732 CHEMBL444067 ZINC000006523333 SCHEMBL6358965 Cc1ccnc2c1C(=O)c1ccccc1C2=O Ccccncc6C=O)cccccc6C%10=O InChI=1S/C14H9NO2/c1-8-6-7-15-12-11(8)13(16)9-4-2-3-5-10(9)14(12)17/h2-7H,1H3 GVRYUHXXENMGEV-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2NCCCC12 O=C1c2ccccc2C(=O)c2ncccc21 cnc;cC(=O)c IMPPAT3_PHYID002938 CID_44567082 Dihydrocherimoline dihydrocherimoline CID_44567082 CHEMBL454250 CCCC(CCC(CCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCCCCC1CC(OC1=O)C)O)O)O)O CCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCCCCCOC5=O)))C)))))))))))))))))O))))))))))O))))O))))O InChI=1S/C37H68O8/c1-3-15-29(38)18-19-30(39)20-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)17-14-12-10-8-6-4-5-7-9-11-13-16-28-26-27(2)43-37(28)42/h27-36,38-41H,3-26H2,1-2H3 JUPBAJDAEVHBJQ-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCCC1CCCCCCCCCCCCCCC1CCC(C2CCCO2)O1 COC(=O)C;CO;COC IMPPAT3_PHYID002939 CID_102145456 Isomolvizarin 1 isomolvizarin 1|Isomolvizarin 1 CID_102145456 CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCC1CC(C(=O)O1)CC(=O)C)O)O CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCC=O)O5))CC=O)C))))))))))))))O))))))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3 XNEFYQGSRCIPKN-UHFFFAOYSA-N CC1CCC(CCCCCCCCCC2CCC(C3CCCC3)C2)C1 OC1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1 O=C1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1 COC(=O)C;CC(C)=O;CO;COC IMPPAT3_PHYID002940 CID_101949518 Itrabin itrabin|Itrabin CID_101949518 ZINC000036242697 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@@H]C=O)O[C@H][C@@H]5O))C)))))))))))))))O))))))))))O InChI=1S/C35H64O7/c1-3-4-5-6-7-11-14-17-20-28(36)30-22-24-32(41-30)33-25-23-31(42-33)29(37)21-18-15-12-9-8-10-13-16-19-27-34(38)26(2)40-35(27)39/h26-34,36-38H,3-25H2,1-2H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-/m0/s1 OXYUXHXSELOKOO-FCLPELCPSA-N CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 COC(=O)C;CO;COC IMPPAT3_PHYID002941 CID_122691 Lysicamine lysicamine|Lysicamine|iysicamine CID_122691 CHEMBL510090 CHEBI:70650 6L30DD6R7O SCHEMBL2046474 MolPort-044-754-181 COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2 COccOC))cccc6-cccccc6C=O)c%10ncc%14 InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 DPBMWJXWUINLQT-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2CCCC3CCNC1C32 O=C1c2ccccc2-c2cccc3ccnc1c23 cOC;cC(=O)c;cnc IMPPAT3_PHYID002942 CID_10378981 Michelalbine michelalbine CID_10378981 CHEBI:80850 ZINC000014615642 O[C@@H]1c2ccccc2-c2c3[C@@H]1NCCc3cc1c2OCO1 O[C@@H]cccccc6-cc[C@@H]%10NCCc6ccc%10OCO5 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1 CKIYSMRPIBQTHQ-JKSUJKDBSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CO;CNC;c1cOCO1 IMPPAT3_PHYID002943 CID_44337885 Molvizarin molvizarin|Molvizarin CID_44337885 CHEMBL110333 ZINC000043352183 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))O))))))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1 YVZIPERWMPDEIZ-XDBACSEOSA-N CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002944 CID_44307147 Motrilin motrilin|Motrilin CID_44307147 CHEMBL66691 ZINC000026256639 SCHEMBL11961381 CCCCC[C@@H](CCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O CCCCC[C@@H]CCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))))))O))))))O InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-16-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-15-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 XZNOZEYKFBKGEY-AUDZWCKFSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002945 CID_102574800 Otivarin otivarin|Otivarin CID_102574800 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]1CCC(O1)CCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@H][C@H]CCCO5)CCCCCCCCC[C@@H]C=O)O[C@H][C@@H]5O))C))))))))))))))))))O))))O))))))O InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28?,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1 BIXWLUMDIFSPDE-UEXGOLEZSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 COC(=O)C;CO;COC IMPPAT3_PHYID002946 CID_441612 Squamocin annonin i|annonin-i|squamocin|Squamocin CID_441612 CHEMBL41177 CHEBI:9246 ZINC000004097661 SCHEMBL2702440 CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O CCCCCC[C@@H]CCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))))))O)))))O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 DAEFUOXKPZLQMM-AUDZWCKFSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002947 CID_101426479 (12S)-19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene (+)-nornantenine CID_101426479 COc1ccc2c3c1-c1cc4OCOc4cc1C[C@@H]3NCC2 COcccccc6-cccOCOc5cc9C[C@@H]%13NCC%17 InChI=1S/C18H17NO3/c1-20-14-3-2-10-4-5-19-13-6-11-7-15-16(22-9-21-15)8-12(11)18(14)17(10)13/h2-3,7-8,13,19H,4-6,9H2,1H3/t13-/m0/s1 NFWDLTXFQMWIDQ-ZDUSSCGKSA-N C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 cOC;c1cOCO1;CNC IMPPAT3_PHYID002948 CID_160500 Corytuberine (+)-corytuberine|corytuberine|corytuberine CID_160500 CHEMBL227965 CHEBI:81200 ZINC000002554931 4YJ94A3D8W SCHEMBL680034 MolPort-000-880-958 COc1ccc2c(-c3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)c1O COccccc-ccO)cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6O InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 WHFUDAOCYRYAKQ-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID002949 CID_2519 Caffeine caffeine|caffeine|1,3,7-tri-me-xanthine CID_2519 CHEMBL113 CHEBI:27732 ZINC000000001084 3G6A5W338E SCHEMBL5671 Cn1cnc2c1c(=O)n(C)c(=O)n2C Cncncc5c=O)nC)c=O)n6C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;cnc;c=O IMPPAT3_PHYID002950 CID_263 1-Butanol 1-butanol|butanol|butyl alcohol|butanol|butan-1-ol|n-butanol|butan- 1-01|1-butanol* CID_263 CHEMBL14245 CHEBI:28885 ZINC000001530354 8PJ61P6TS3 SCHEMBL532 MolPort-000-872-034 CCCCO CCCCO InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 LRHPLDYGYMQRHN-UHFFFAOYSA-N CO IMPPAT3_PHYID002951 CID_441555 (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one asimicin CID_441555 CHEMBL61332 CHEBI:2874 ZINC000008221138 SCHEMBL2704065 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 MBABCNBNDNGODA-WGCJABNLSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002952 CID_15394 Ethyl vinyl ketone 1-penten-3-one|1 -penten-3-one CID_15394 CHEMBL1506228 CHEBI:89945 ZINC000001574309 R0053Y1AZ7 SCHEMBL128924 CCC(=O)C=C CCC=O)C=C InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 JLIDVCMBCGBIEY-UHFFFAOYSA-N C=CC(C)=O IMPPAT3_PHYID002953 CID_12020 1-Penten-3-OL 1-penten-3-ol|pent-1-en-3-ol|1-penten-3-olb|pent-1-en-3-01|pent- 1-en-3-ol|pent-1 en-3-ol|1-pentene-3-ol CID_12020 CHEMBL2269086 CHEBI:89944 DYU6Q1758M SCHEMBL314730 MolPort-001-792-065 CCC(C=C)O CCCC=C))O InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3 VHVMXWZXFBOANQ-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID002954 CID_12180 Methyl butyrate methyl butanoate|mcthyl butanoate|methyl butyrate|methylbutyrate CID_12180 CHEMBL15859 CHEBI:88806 ZINC000000404765 CGX598508O SCHEMBL13685 MolPort-003-927-474 CCCC(=O)OC CCCC=O)OC InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 UUIQMZJEGPQKFD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002955 CID_22386 2-Pentanol 2-pentanol|2-pentanol|pentan-2-ol|2-Pentanol CID_22386 CHEMBL45065 CHEBI:77518 04G7050365 SCHEMBL14956 MolPort-001-793-108 CCCC(O)C CCCCO)C InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 JYVLIDXNZAXMDK-UHFFFAOYSA-N CO IMPPAT3_PHYID002956 CID_7983 Butyl butyrate butyl butanoate|butyl butyrate CID_7983 CHEBI:87429 ZINC000001586750 1BHV00T1M4 SCHEMBL113994 CCCCOC(=O)CCC CCCCOC=O)CCC InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 XUPYJHCZDLZNFP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002957 CID_7981 Butyl isovalerate butyl 3-methylbutanoate|butyl isopentanoate|butyl isovalerate CID_7981 CHEBI:89723 ZINC000001693320 4UX6V9QM2J SCHEMBL95383 MolPort-003-932-590 CCCCOC(=O)CC(C)C CCCCOC=O)CCC)C InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3 AYWJSCLAAPJZEF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002958 CID_8369 Maltol 3-hydroxy-2-methyl-4h-pyran-4-one|maltol|3-hydroxy-2-methyl-4H-pyran-4-one|Maltol|maltol⁄ CID_8369 CHEMBL31422 CHEBI:69438 ZINC000000164488 3A9RD92BS4 SCHEMBL4815 MolPort-000-741-877 O=c1ccoc(c1O)C O=cccocc6O))C InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 c=O;coc;cO IMPPAT3_PHYID002959 CID_8139 Methyl dodecanoate methyl laurate|Methyl laurate|methyl dodecanoate|methyl dodecanoate + unknown CID_8139 CHEMBL1894365 CHEBI:87494 ZINC000001680661 8IPS6BI6KW SCHEMBL38030 MolPort-003-928-303 CCCCCCCCCCCC(=O)OC CCCCCCCCCCCC=O)OC InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 UQDUPQYQJKYHQI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002960 CID_7800 Ethyl dodecanoate ethyl dodecanoate|Ethyl dodecanoate|ethyl laurate|ethyl dodecanote|ethyl laulate|Ethyl dodecanoate CID_7800 CHEMBL3187842 CHEBI:87427 ZINC000001648325 F389D4MD5K SCHEMBL8538 MolPort-003-919-868 CCCCCCCCCCCC(=O)OCC CCCCCCCCCCCC=O)OCC InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 MMXKVMNBHPAILY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID002961 CID_91748749 1,10-Di-epcubenol 1,10-di-epi-cubenol|1,10-Di-epcubenol CID_91748749 ZINC000231195998 CC1=C[C@@H]2[C@](CC1)(O)[C@H](C)CC[C@@H]2C(C)C CC=C[C@@H][C@]CC6))O)[C@H]C)CC[C@@H]6CC)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1 COGPRPSWSKLKTF-APIJFGDWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID002962 CID_637078 1-[Hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol annocherine a CID_637078 ZINC000013365903 COc1cc2ccnc(c2cc1O)[C@H](c1ccc(cc1)O)O COcccccncc6cc%10O))))[C@H]cccccc6))O)))))O InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1 XWZBLZPLPZOXQV-KRWDZBQOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cOC;cnc;cO;CO IMPPAT3_PHYID002963 CID_5319094 Annocherine B annocherine b CID_5319094 CHEBI:174974 ZINC000013365909 CO[C@H](c1nccc2c1cc(O)c(c2)OC)c1ccc(cc1)O CO[C@H]cncccc6ccO)cc6)OC)))))))))))cccccc6))O InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1 UGPTYMLHEHFVJS-SFHVURJKSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 COC;cnc;cO;cOC IMPPAT3_PHYID002964 CID_10614948 Artabotnaine B artabonatine b CID_10614948 CHEMBL458523 ZINC000015265647 COc1c2OCOc2c2-c3ccccc3[C@H]([C@@H]3c2c1CCN3)O COccOCOc5c-cccccc6[C@H][C@@H]c%10c%17CCN6))))))O InChI=1S/C18H17NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-5,14-15,19-20H,6-8H2,1H3/t14-,15+/m0/s1 INJOIUDEEULGCE-LSDHHAIUSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CNC;CO IMPPAT3_PHYID002965 CID_5315819 Cherianoine cherianoine CID_5315819 ZINC000013385594 COc1c(O)c(OC)cc2c1c(=O)n(cc2)C COccO)cOC))ccc6c=O)ncc6))C InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3 OJLLODMRNXRZIT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCCC2CCCCC21 O=c1[nH]ccc2ccccc12 cOC;cO;c=O;cn(C)c IMPPAT3_PHYID002966 CID_5320994 methyl (6aR)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate romucosine h CID_5320994 ZINC000014559015 COC(=O)N1CCc2c3[C@H]1Cc1ccc(c(c1-c3c(c(c2)OC)OC)O)OC COC=O)NCCcc[C@H]6Ccccccc6-c%10ccc%14)OC)))OC)))))O))OC InChI=1S/C21H23NO6/c1-25-14-6-5-11-9-13-16-12(7-8-22(13)21(24)28-4)10-15(26-2)20(27-3)18(16)17(11)19(14)23/h5-6,10,13,23H,7-9H2,1-4H3/t13-/m1/s1 JWSAYTXQWHOMHU-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 COC(=O)N(C)C;cOC;cO IMPPAT3_PHYID002967 CID_5319512 Floribundine (-)-n-methylasimilobine CID_5319512 CHEMBL4061197 CHEBI:174001 MolPort-047-408-887 COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C COccO)cccc6-cccccc6CC%10NCC%14))C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 AKXOIHNFHOEPHN-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID002968 CID_72301 Tetrahydropalmatine gindarine|hyndarine|tetrahydropalmatine|tetrahydropalmitine|Gindarine|Tetrahydropalmatine|rotundine|(-)-tetrahydropalmatine CID_72301 CHEMBL487182 CHEBI:16563 ZINC000019535049 3X69CO5I79 SCHEMBL230850 MolPort-000-881-202 COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC COcccCCN[C@H]c6cc%10OC)))))CccC6)cOC))ccc6))OC InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 AEQDJSLRWYMAQI-KRWDZBQOSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C IMPPAT3_PHYID002969 CID_160487 Coclaurine coclaurine|coclaurine CID_160487 CHEMBL446211 CHEBI:15950 ZINC000000896120 CW1576313Y SCHEMBL20683184 MolPort-019-904-720 COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)O COcccCCN[C@H]c6cc%10O))))Ccccccc6))O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 LVVKXRQZSRUVPY-HNNXBMFYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CNC IMPPAT3_PHYID002970 CID_601259 (-)-Coreximine coreximine|(-)-coreximine CID_601259 COc1cc2CN3CCc4c(C3Cc2cc1O)cc(c(c4)OC)O COcccCNCCccC6Cc%10cc%14O))))))cccc6)OC)))O InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3 BWUQAWCUJMATJS-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID002971 CID_96918 Atherosperminine atherosperminine CID_96918 CHEMBL1186488 CHEBI:174220 MolPort-046-153-790 COc1cc(CCN(C)C)c2c(c1OC)c1ccccc1cc2 COcccCCNC)C))))ccc6OC)))cccccc6cc%10 InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 UZZFAUDNCIFFPM-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;CN(C)C IMPPAT3_PHYID002972 CID_157209 6,7-Dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-ol anomuricine CID_157209 CHEBI:174437 COc1ccc(cc1)CC1NCCc2c1cc(OC)c(c2O)OC COcccccc6))CCNCCcc6ccOC))cc6O))OC InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3 SQMUQBYKHDACDD-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CNC;cO IMPPAT3_PHYID002973 CID_157218 5,6,7-Trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline anomurine CID_157218 CHEMBL74793 CHEBI:174630 SCHEMBL9186941 COc1ccc(cc1)CC1NCCc2c1cc(OC)c(c2OC)OC COcccccc6))CCNCCcc6ccOC))cc6OC)))OC InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3 CMQSBRRTRZPLHE-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CNC IMPPAT3_PHYID002974 CID_4366126 Corossolone corossolone CID_4366126 CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC1=CC(OC1=O)C)O)O CCCCCCCCCCCCCCCCCO5)CCCCCC=O)CCCCCCCC=CCOC5=O)))C))))))))))))))))O))))))O InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3 RVFWPTBBKKTQCR-UHFFFAOYSA-N CC(CCCCCCCC1CCCC1C)CCCCCC1CCCC1 OC(CCCCCCCC1CCOC1O)CCCCCC1CCCO1 O=C(CCCCCCCC1=CCOC1=O)CCCCCC1CCCO1 CC1=CCOC1=O;CO;COC;CC(C)=O IMPPAT3_PHYID002975 CID_11103574 Diepomuricanin diepomuricanin CID_11103574 ZINC000085701982 CCCCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1=C[C@@H](OC1=O)C CCCCCCCCCCCC[C@H]O[C@H]3CC[C@H]O[C@H]3CCCCCCCCCCCCC=C[C@@H]OC5=O)))C InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32-,33-,34+/m0/s1 MYTQYFDNFPLMAI-UTJJKTFZSA-N CC1CCCC1CCCCCCCCCCCCC1CC1CCC1CC1 OC1OCCC1CCCCCCCCCCCCC1OC1CCC1CO1 O=C1OCC=C1CCCCCCCCCCCCC1OC1CCC1CO1 CC1=CCOC1=O;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID002976 CID_131752983 Epoxymurin B epomuricenin a|epoxymurin b|Epomuricenin A|Epoxymurin B CID_131752983 CCCCCCCCCCCCC1OC1CC/C=C\CCCCCCCCCCCCC1=CC(OC1=O)C CCCCCCCCCCCCCOC3CC/C=C\CCCCCCCCCCCCC=CCOC5=O)))C InChI=1S/C35H62O3/c1-3-4-5-6-7-8-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20- PTXDXCCEDUBSJA-ATJXCDBQSA-N CC1CCCC1CCCCCCCCCCCCCCCCC1CC1 OC1OCCC1CCCCCCCCCCCCCCCCC1CO1 O=C1OCC=C1CCCCCCCCCCCCC=CCCC1CO1 CC1=CCOC1=O;CC1OC1C;C/C=C\C IMPPAT3_PHYID002977 CID_131752984 Epomuricenin B epomuricenin b|Epomuricenin B CID_131752984 CCCCCCCCCCCCCC/C=C/CCC1OC1CCCCCCCCCCC1=CC(OC1=O)C CCCCCCCCCCCCCC/C=C/CCCOC3CCCCCCCCCCC=CCOC5=O)))C InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19+ INAWEXWDPOFSPN-ZBJSNUHESA-N CC1CCCC1CCCCCCCCCCC1CC1 OC1OCCC1CCCCCCCCCCC1CO1 O=C1OCC=C1CCCCCCCCCCC1CO1 CC1=CCOC1=O;C/C=C/C;CC1OC1C IMPPAT3_PHYID002978 CID_5281161 Epoxymurin-A epoxymurin a|Epoxymurin A CID_5281161 CHEBI:4813 CCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(OC1=O)C CCCCCCCCCCCC/C=C\CCCOC3CCCCCCCCCCCCC=CCOC5=O)))C InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19- BUQYQSMGNYBXDM-QOCHGBHMSA-N CC1CCCC1CCCCCCCCCCCCC1CC1 OC1OCCC1CCCCCCCCCCCCC1CO1 O=C1OCC=C1CCCCCCCCCCCCC1CO1 CC1=CCOC1=O;C/C=C\C;CC1OC1C IMPPAT3_PHYID002979 CID_10016749 5-(1-Hydroxytridecyl)oxolan-2-one muricatacin|Muricatacin CID_10016749 CCCCCCCCCCCCC(C1CCC(=O)O1)O CCCCCCCCCCCCCCCCC=O)O5)))))O InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3 VFLQJBVJJLGBKM-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C;CO IMPPAT3_PHYID002980 CID_44560014 Muricatetrocin A muricatetrocin a|Muricatetrocin A CID_44560014 CHEMBL450107 CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCCCCCCCCCCCCCO5)CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))))))O))))O))O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?/m0/s1 YPSCFXUHUJPNHJ-HSHIBWKVSA-N CC1CCCC1CCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002981 CID_11399084 Murisolin murisolin|Murisolin CID_11399084 CHEMBL81089 CHEBI:176139 ZINC000043278594 SCHEMBL13144123 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1 PYNFAPLXMQHUNR-YZDQYAEISA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002982 CID_11376469 cis-Solamin solamin CID_11376469 CHEMBL396297 CHEBI:176066 ZINC000044093568 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1 RBSBTRALZZSVBA-DIPXFSDISA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID002983 CID_31256 Diacetone alcohol 4-hydroxy-4-methyl-pentan-2-one|diacetone alcohol|4-hydroxy-4-methylpentan-2-one|pentan-2-one,4-hydroxy-4-methyl|2-pentanone 4-hydroxy-4-methyl|2-pentanone-4-hydroxy-4-methyl|4-hydroxy-4-methyl--2pentanone|4hydroxy-4-methyl-2-pentanone CID_31256 CHEMBL3182048 CHEBI:55381 ZINC000001648359 Q7WP157PTD SCHEMBL28494 MolPort-001-779-725 CC(=O)CC(O)(C)C CC=O)CCO)C)C InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 SWXVUIWOUIDPGS-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID002984 CID_15146 Methyl 3-hydroxybutyrate methyl 3-hydroxybutanoate|methyl 3-hydroxybutyrate CID_15146 CHEBI:173462 S36O46U3EA SCHEMBL53570 MolPort-006-113-331 COC(=O)CC(O)C COC=O)CCO)C InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3 LDLDJEAVRNAEBW-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID002985 CID_7501 Styrene phenylethylene|styrene|styrene|styrene* CID_7501 CHEMBL285235 CHEBI:27452 ZINC000000968269 44LJ2U959V SCHEMBL140 MolPort-001-779-766 C=Cc1ccccc1 C=Ccccccc6 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID002986 CID_5364409 Methyl 2-hexenoate methyl (e)-2-hexenoate|methyl(e)-hex-2-enoate|methyl e-2-hexenoate CID_5364409 CHEBI:168799 ZINC000001850854 X2DDU82182 SCHEMBL873967 MolPort-003-896-116 CCC/C=C/C(=O)OC CCC/C=C/C=O)OC InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+ GFUGBRNILVVWIE-AATRIKPKSA-N C/C=C/C(=O)OC IMPPAT3_PHYID002987 CID_549676 Methyl 2-hydroxyhexanoate methyl 2-hydroxyhexanoate CID_549676 SCHEMBL149523 CCCCC(C(=O)OC)O CCCCCC=O)OC)))O InChI=1S/C7H14O3/c1-3-4-5-6(8)7(9)10-2/h6,8H,3-5H2,1-2H3 IJQZYNRJICMGLS-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID002988 CID_521064 Methyl 2-hydroxy-3-methylpentanoate methyl 2-hydroxy-3-methylpentanoate CID_521064 SCHEMBL9458330 MolPort-012-675-321 CCC(C(C(=O)OC)O)C CCCCC=O)OC)))O))C InChI=1S/C7H14O3/c1-4-5(2)6(8)7(9)10-3/h5-6,8H,4H2,1-3H3 OQXGUAUSWWFHOM-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID002989 CID_519845 Methyl 3-hydroxyhexanoate methyl 3-hydroxyhexanoate CID_519845 CHEBI:173244 8H646ZUC4E SCHEMBL1171425 MolPort-003-960-133 CCCC(CC(=O)OC)O CCCCCC=O)OC))))O InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 ACCRBMDJCPPJDX-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID002990 CID_519189 Methyl 3-hydroxyheptanoate methyl 3-hydroxyheptanoate CID_519189 SCHEMBL1982297 CCCCC(CC(=O)OC)O CCCCCCC=O)OC))))O InChI=1S/C8H16O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,3-6H2,1-2H3 XSRWENVOBJMPPL-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID002991 CID_7151 Methyl nicotinate methyl nicotinate CID_7151 CHEMBL379845 CHEBI:134761 ZINC000000001706 7B1AVU9DJN SCHEMBL24566 MolPort-000-872-088 COC(=O)c1cccnc1 COC=O)ccccnc6 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(=O)OC IMPPAT3_PHYID002992 CID_650 2,3-Butanedione 2,3-butanedione|23-bu,tanedione|butanedione|diacetyl|butane-2,3-dione CID_650 CHEMBL365809 CHEBI:16583 ZINC000001532732 K324J5K4HM SCHEMBL20472 MolPort-001-768-865 CC(=O)C(=O)C CC=O)C=O)C InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 QSJXEFYPDANLFS-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID002993 CID_11732 3-Methyl-2-butanol 3-methylbutan-2-ol|3-methyl-2-butanol CID_11732 CHEMBL443470 CHEBI:77517 93FF0F303R SCHEMBL23875 MolPort-001-759-244 CC(C(C)C)O CCCC)C))O InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 MXLMTQWGSQIYOW-UHFFFAOYSA-N CO IMPPAT3_PHYID002994 CID_18522 2-Methyltetrahydrofuran-3-one 2-methyltetra-hydrofuran-3-one|2-methyltetrahydrofuran-3-one|2-methyltetrahydro-furan-3-one CID_18522 CHEMBL3188615 CHEBI:173339 I3703CL967 SCHEMBL183398 MolPort-000-145-970 O=C1CCOC1C O=CCCOC5C InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 FCWYQRVIQDNGBI-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1CCOC1 CC(=O)C;COC IMPPAT3_PHYID002995 CID_5364718 Methyl 2-pentenoate methyl(e)-pent-2-enoate CID_5364718 ZINC000002508321 SCHEMBL690239 MolPort-000-157-382 CC/C=C/C(=O)OC CC/C=C/C=O)OC InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3/b5-4+ MBAHGFJTIVZLFB-SNAWJCMRSA-N C/C=C/C(=O)OC IMPPAT3_PHYID002996 CID_521979 Methyl 3-hydroxy-3-methylbutanoate methyl 3-hydroxy-3-methylbutanoate|methyl 3-hydroxy-3methylbutanoate CID_521979 ZINC000012153755 SCHEMBL585604 MolPort-039-241-275 COC(=O)CC(O)(C)C COC=O)CCO)C)C InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3 JNURPEZKOSMRMZ-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID002997 CID_552631 Methyl 2-hydroxy-3-methylbutanoate methyl 2-hydroxy-3-methylbutanoate CID_552631 SCHEMBL122885 MolPort-012-675-320 COC(=O)C(C(C)C)O COC=O)CCC)C))O InChI=1S/C6H12O3/c1-4(2)5(7)6(8)9-3/h4-5,7H,1-3H3 YSGBMDFJWFIEDF-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID002998 CID_15654 4-Methyl-5-vinylthiazole 4-methyl-5-vinylthiazole CID_15654 ZINC000000407074 1G77935P78 SCHEMBL347422 MolPort-001-793-007 Cc1ncsc1C=C Ccncsc5C=C InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 QUAMMXIRDIIGDJ-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cnc;csc;cC=C IMPPAT3_PHYID002999 CID_5323650 Methyl sorbate methyl (e,e)-2,4-hexadienoate CID_5323650 CHEMBL250421 ZINC000001665895 J3048615R1 SCHEMBL166359 MolPort-003-960-161 C/C=C/C=C/C(=O)OC C/C=C/C=C/C=O)OC InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+ KWKVAGQCDSHWFK-VNKDHWASSA-N C/C=C/C=C/C(=O)OC IMPPAT3_PHYID003000 CID_521747 Methyl 3-hydroxydecanoate methyl 3-hydroxydecanoate CID_521747 SCHEMBL1271079 MolPort-035-882-130 CCCCCCCC(CC(=O)OC)O CCCCCCCCCC=O)OC))))O InChI=1S/C11H22O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h10,12H,3-9H2,1-2H3 UBVACUZVNTVHTE-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID003001 CID_25775 Dimethyl 2-oxoglutarate dimethyl 2-oxopentanedioate CID_25775 CHEBI:173796 ZINC000002019783 SCHEMBL9543 MolPort-003-846-897 COC(=O)CCC(=O)C(=O)OC COC=O)CCC=O)C=O)OC InChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3 TXIXSLPEABAEHP-UHFFFAOYSA-N COC(C)=O;COC(=O)C(C)=O IMPPAT3_PHYID003002 CID_11040937 Methyl (E)-2-octenoate methyl (e)2-octenoate|methyl(e)-2-octenoate CID_11040937 CHEBI:169330 ZINC000031284479 CCCCC/C=C\C(=O)OC CCCCC/C=C\C=O)OC InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7- CJBQSBZJDJHMLF-FPLPWBNLSA-N C/C=C\C(=O)OC IMPPAT3_PHYID003003 CID_522757 Methyl 2-ethylheptanoate methyl 2-ethylheptanoate CID_522757 SCHEMBL4361741 CCCCCC(C(=O)OC)CC CCCCCCC=O)OC)))CC InChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3 OSHQMJZDFYTFRT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003004 CID_8050 Methyl decanoate methyl caprate|methyl decanoate|Methyl caprate|methylcaprinate|methyl decanoate CID_8050 CHEMBL2137647 CHEBI:143577 ZINC000001672809 U9L2W51J0B SCHEMBL122955 MolPort-003-927-904 CCCCCCCCCC(=O)OC CCCCCCCCCC=O)OC InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 YRHYCMZPEVDGFQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003005 CID_12327 Ethyl undecanoate ethyl undecanoate CID_12327 ZINC000001627276 Q5223I1993 SCHEMBL309440 MolPort-003-926-586 CCCCCCCCCCC(=O)OCC CCCCCCCCCCC=O)OCC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3 IAFQYUQIAOWKSB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003006 CID_17090 Dihydromyrcene 3,7-dimethyl-1,6-octadiene|citronellene CID_17090 CHEMBL2268551 LS5LA2BUG0 SCHEMBL21872 C=CC(CCC=C(C)C)C C=CCCCC=CC)C)))))C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 FUDNBFMOXDUIIE-UHFFFAOYSA-N C=CC;CC=C(C)C IMPPAT3_PHYID003007 CID_6429048 Caryophylla-4(14),8(15)-dien-5beta-ol caryophylla-4(14),8(15)-dien-5.β-ol|caryophylla-4(14),8(15)-dien-5β-ol|caryophylla-4(14),8(15)-dien-5,β-ol|caryophylla-4(14),8(15)-dien-5-β-ol|caryophylla-4(14),8(15)-dien-5 β-ol|caryophylla-4(14),8(15)-diene-5-β-ol|Caryophylla-4(14),8(15)-dien-5beta-ol CID_6429048 C=C1CC[C@@H](O)C(=C)CCCC(CC1)(C)C C=CCC[C@@H]O)C=C)CCCCCC%11))C)C InChI=1S/C15H26O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h14,16H,1-2,5-11H2,3-4H3/t14-/m1/s1 MRNBNSIHBSPJFJ-CQSZACIVSA-N CC1CCCCCCC(C)CCC1 CC1CCCCCCC(C)CCC1 C=C1CCCCCCC(=C)CCC1 C=C(C)C;CO IMPPAT3_PHYID003008 CID_6428381 Eudesm-4(15),7-dien-3-beta-ol eudesma-4(15),7-dien-3 β-ol CID_6428381 C=C1[C@@H](O)CC[C@@]2(C1CC(=CC2)C(C)C)C C=C[C@@H]O)CC[C@@]C6CC=CC6))CC)C)))))C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h5,10,13-14,16H,3,6-9H2,1-2,4H3/t13?,14-,15+/m0/s1 OCKQAERZZNSEED-NOYMGPGASA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 C=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID003009 CID_583109 Isolongifolene, 9,10-dehydro- isolongifolene, 9, 10-dehydro|9,10-dehydro-isolongifolene|9,10-dehydroisolongifolene|Isolongifolene, 9,10-dehydro- CID_583109 CC1(C)C2CCC3(C1=CC=CC3(C)C)C2 CCC)CCCCC6=CC=CC6C)C))))))C5 InChI=1S/C15H22/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h5-6,8,11H,7,9-10H2,1-4H3 UIPKEVNEOFKIRG-UHFFFAOYSA-N C1CCC23CCC(CC2C1)C3 C1CCC23CCC(CC2C1)C3 C1=CCC23CCC(CC2=C1)C3 CC1=CC=CCC1 IMPPAT3_PHYID003010 CID_102056373 (1R,2E,6Z,10R)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde lepidozenal CID_102056373 ZINC000014557931 O=C/C/1=C/[C@@H]2[C@H](C2(C)C)CC/C(=C\CC1)/C O=C/C=C/[C@@H][C@H]C3C)C))CC/C=C\CC\%10)))/C InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5-,12-9+/t13-,14-/m1/s1 BLCUVJCHWZPQCX-BCOFSZNVSA-N C1CCCCC2CC2CCC1 C1CCCCC2CC2CCC1 C1=CCCC2CC2C=CCC1 C/C(C=O)=C\C;C/C=C(/C)C IMPPAT3_PHYID003011 CID_114911 Aporphine aporphine CID_114911 CHEBI:35643 13NS2KTD6H SCHEMBL59765 CN1CCc2c3C1Cc1ccccc1-c3ccc2 CNCCccC6Ccccccc6-c%10ccc%14 InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3 BZKUYNBAFQJRDM-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 CN(C)C IMPPAT3_PHYID003012 CID_681 Dopamine 3-hydroxytyramine|dopamine CID_681 CHEMBL59 CHEBI:18243 ZINC000000033882 VTD58H1Z2X SCHEMBL8505 MolPort-001-641-000 NCCc1ccc(c(c1)O)O NCCcccccc6)O))O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cO IMPPAT3_PHYID003013 CID_91588 Salsolinol (-)-salsolinol|salsolinol|Salsolinol CID_91588 CHEMBL1195032 CHEBI:113 ZINC000004027288 9ILS801M65 SCHEMBL7938058 MolPort-002-511-865 C[C@@H]1NCCc2c1cc(O)c(c2)O C[C@@H]NCCcc6ccO)cc6)O InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 IBRKLUSXDYATLG-LURJTMIESA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cO;CNC IMPPAT3_PHYID003014 CID_72778911 Annoreticuin annoreticuin|annoreticuin CID_72778911 CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCC(CC1=CC(OC1=O)C)O)O)O)O CCCCCCCCCCCCCCCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))O))))))O)))))))O))))))O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 KMWNDWVUJGIBII-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003015 CID_44584477 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one isoannoreticuin CID_44584477 CHEMBL451459 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(CCCCC1CC(C(=O)O1)CC(=O)C)O)O)O CCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCCC=O)O5))CC=O)C))))))))))O)))))))O))))))O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28?,29?,30?,31-,32-,33-,34-/m0/s1 FGLYVGRJXTUDRE-LVBQAKHDSA-N CC1CCC(CCCCCCCCCCCC2CCCC2)C1 OC1CCC(CCCCCCCCCCCC2CCCO2)O1 O=C1CCC(CCCCCCCCCCCC2CCCO2)O1 COC(=O)C;CC(C)=O;CO;COC IMPPAT3_PHYID003016 CID_5257090 Annomontine annomontine CID_5257090 CHEMBL501413 CHEBI:65409 ZINC000013365915 SCHEMBL2994062 Nc1nccc(n1)c1nccc2c1[nH]c1c2cccc1 Ncncccn6)cncccc6[nH]cc5cccc6 InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20) IUDMZJRPDRCJEB-UHFFFAOYSA-N C1CCC(C2CCCC3C4CCCCC4CC23)CC1 C1CCC2C(C1)NC1C2CCNC1C1CCNCN1 c1ccc2c(c1)[nH]c1c(-c3ccncn3)nccc12 cN;cnc;c[nH]c IMPPAT3_PHYID003017 CID_439654 (S)-Scoulerine scoulerine|Scoulerine|(-)-scoulerine|(s)-scoulerine|aequaline|(-)scoulerine CID_439654 CHEMBL1235966 CHEBI:17129 ZINC000028465419 SCHEMBL679505 MolPort-046-153-752 COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC COcccCCN[C@H]c6cc%10O))))CccC6)cO)ccc6))OC InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 KNWVMRVOBAFFMH-HNNXBMFYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID003018 CID_21674082 Annomonicin annomonicin CID_21674082 CHEMBL451655 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O CCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCC=CCOC5=O)))C)))))O)))))O))))))O)))O))))))O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-20-31(39)33-21-22-34(43-33)32(40)25-30(38)17-14-13-16-28(36)18-15-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26?,28?,29?,30?,31-,32-,33-,34-/m0/s1 XSUSTMTXAXHLDT-VMKMKWRQSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003019 CID_10054216 9-Oxoannoreticuin annoreticuin-9-one|annoreticuin-9-one CID_10054216 CHEMBL503350 ZINC000042806047 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1 QCICHLFBIUXRKT-DOXWYWRGSA-N CC(CCCCCCC1CCCC1)CCCCCCC1CCCC1C OC(CCCCCCC1CCCO1)CCCCCCC1CCOC1O O=C(CCCCCCC1=CCOC1=O)CCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC;CC(C)=O IMPPAT3_PHYID003020 CID_11103924 (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one reticulatacin|Reticulatacin CID_11103924 ZINC000042806527 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))))O))))))O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33+,34+,35+,36+/m0/s1 BDGWQMLWIGDEKO-AYJUPLJXSA-N CC1CCCC1CCCCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003021 CID_13713015 Rolliniastatin 1 rolliniastatin 1|Rolliniastatin 1 CID_13713015 CHEMBL453675 ZINC000044359682 CCCCCCCCCC[C@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O CCCCCCCCCC[C@H][C@@H]CC[C@@H]O5)[C@H]CC[C@H]O5)[C@H]CCCCCCCCCC[C@@H]CC=C[C@H]OC5=O)))C)))))O))))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36-/m1/s1 MBABCNBNDNGODA-JLWJZSOHSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003022 CID_11124994 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one annonin vi|annonin-vi|bullatacin|rolliniastatin 2|bullatacin|Rolliniastatin 2 CID_11124994 CHEMBL281475 CHEBI:68972 ZINC000043279017 SCHEMBL11961388 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1 MBABCNBNDNGODA-LUVUIASKSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003023 CID_11722476 Kaur-16-en-19-oic acid kaur-16-en-19-oic acid CID_11722476 CHEMBL1076299 ZINC000006032288 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)CCC6)))C=O)O))))C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m1/s1 NIKHGUQULKYIGE-JSQCUCEHSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CC(=O)O IMPPAT3_PHYID003024 CID_7284 2-Methylbutyraldehyde 2-methyl-butanal|2-methylbutanal|2-methyl butanal CID_7284 CHEMBL2270060 CHEBI:16182 47H597M1YY SCHEMBL43412 MolPort-001-786-891 CC(C=O)CC CCC=O))CC InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 BYGQBDHUGHBGMD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID003025 CID_8078 Cyclohexane Cyclohexane|cyclohohexene CID_8078 CHEMBL15980 CHEBI:29005 ZINC000001532203 48K5MKG32S SCHEMBL476 MolPort-001-785-799 C1CCCCC1 CCCCCC6 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 XDTMQSROBMDMFD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID003026 CID_179 Acetoin 3-hydroxy-2-butanone|acetoin|3-h ydrox ybutan-2-one|3-hy drox ybutan-2-one|3-hydroxybutan-2-one|3-hydroxy-2-butanone b|acetoin* CID_179 CHEMBL3561873 CHEBI:15688 BG4D34CO2H SCHEMBL42054 MolPort-001-785-644 CC(=O)C(O)C CC=O)CO)C InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 ROWKJAVDOGWPAT-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID003027 CID_14505 2-Acetylfuran 2-acetyl-furan|2-acetylfuran|Furan, 2-acetyl|2-furyl methyl ketone|2-acet ylfuran|furan,2-acetyl|2-acetylf uran CID_14505 CHEBI:59983 ZINC000000157401 Q5ZRP80K02 SCHEMBL43960 MolPort-000-871-221 CC(=O)c1ccco1 CC=O)cccco5 InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 IEMMBWWQXVXBEU-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(C)=O;coc IMPPAT3_PHYID003028 CID_3102 Benzophenone benzophenone|benzophenone CID_3102 CHEMBL90039 CHEBI:41308 ZINC000000968233 701M4TTV9O SCHEMBL17745 MolPort-000-872-026 O=C(c1ccccc1)c1ccccc1 O=Ccccccc6))))))cccccc6 InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H RWCCWEUUXYIKHB-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cC(c)=O IMPPAT3_PHYID003029 CID_530420 Kauren-19-ol kauren-19-ol|Kauren-19-ol CID_530420 OCC1(C)CCCC2(C1CCC13C2CCC(C1)C(C3)C)C OCCC)CCCCC6CCCC6CCCC6)CC7)C))))))))))C InChI=1S/C20H34O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h14-17,21H,4-13H2,1-3H3 YNHXWZNOUUQLCY-UHFFFAOYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO IMPPAT3_PHYID003030 CID_22169421 1,3-Dibenzylisoquinoline bisbenzylisoquinoline CID_22169421 SCHEMBL1682210 c1ccc(cc1)Cc1nc(Cc2ccccc2)c2c(c1)cccc2 cccccc6))CcncCcccccc6)))))))ccc6)cccc6 InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2 BJWWOUUGCAPHOV-UHFFFAOYSA-N C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)C2)CC1 C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)N2)CC1 c1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1 cnc IMPPAT3_PHYID003031 CID_393472 Acetogenins acetogenins|acetogenins CID_393472 CHEMBL381502 CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC1=CC(OC1=O)C)O)O)O)O CCCCCCCCCCCCCCCO5)CCCCCCC=CCOC5=O)))C)))))O))))))))))O))))O))O InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3 CTUPPWQYDNGORK-UHFFFAOYSA-N CC1CCCC1CCCCCCC1CCCC1 OC1OCCC1CCCCCCC1CCCO1 O=C1OCC=C1CCCCCCC1CCCO1 CO;COC;CC1=CCOC1=O IMPPAT3_PHYID003032 CID_130901 Squamone squamone|Squamone CID_130901 CHEBI:171852 CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC1CC(C(=O)O1)CC(=O)C)O)O CCCCCCCCCCCCCCCCCO5)CCCCCCC=O)CCCCCCCC=O)O5))CC=O)C))))))))))))))))O))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3 PAFMHAFYJMTISR-UHFFFAOYSA-N CC(CCCCCCC1CCCC1)CCCCC1CCC(C)C1 OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1 O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1 COC(=O)C;CC(C)=O;CO;COC IMPPAT3_PHYID003033 CID_73062 Kaurenoic acid (-)-kaur-16-en-19-oic acid|kaurenic acid|kaurenoic acid|ent-kaur-16-en-19-oic acid|Ent-kaur-16-en-19-oic acid|Kaurenic acid|(-)-kaur-16-en-19-oic-acid CID_73062 CHEMBL489140 CHEBI:15417 ZINC000004102257 SCHEMBL21803663 MolPort-044-723-330 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1 NIKHGUQULKYIGE-OTCXFQBHSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CC(=O)O IMPPAT3_PHYID003034 CID_7047 Quinoline quinoline CID_7047 CHEMBL14474 CHEBI:17362 ZINC000000896153 E66400VT9R SCHEMBL2774 MolPort-000-883-590 c1ccc2c(c1)nccc2 cccccc6)nccc6 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID003035 CID_10153 Corydine (+)-corydine|corydine|corydine CID_10153 CHEMBL489524 ZINC000001651264 1O1D15OP5R SCHEMBL680230 MolPort-000-881-669 COc1cc2CCN([C@@H]3c2c(-c2c(C3)ccc(c2OC)OC)c1O)C COcccCCN[C@@H]c6c-ccC6)cccc6OC)))OC)))))))c%10O)))))C InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 IDQUPXZJURZAGF-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C;cO IMPPAT3_PHYID003036 CID_10143 Isocorydine isocorydine|Isocorydine|(+)-isocorydine CID_10143 CHEMBL489525 CHEBI:6000 ZINC000000056792 3B5E87JEOX SCHEMBL679908 MolPort-001-728-104 COc1ccc2c(-c3c(OC)c(OC)cc4c3[C@H](C2)N(C)CC4)c1O COccccc-ccOC))cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6O InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 QELDJEKNFOQJOY-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C;cO IMPPAT3_PHYID003037 CID_179491 Norcorydine norcorydiene|norcorydine|Norcorydine CID_179491 CHEMBL494053 CHEBI:175183 COc1cc2CCN[C@@H]3c2c(-c2c(C3)ccc(c2OC)OC)c1O COcccCCN[C@@H]c6c-ccC6)cccc6OC)))OC)))))))c%10O InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)18(21)17(15)16(10)19(13)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 HVMMFGYMZZVURQ-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC;cO IMPPAT3_PHYID003038 CID_12313549 Norisocorydine norisocorydine|Norisocorydine|nor-isocorydine CID_12313549 CHEMBL465212 CHEBI:175177 4JS4P60W6G COc1ccc2c(-c3c(OC)c(OC)cc4c3[C@H](C2)NCC4)c1O COccccc-ccOC))cOC))ccc6[C@H]C%10)NCC6))))))))))c6O InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 OHDQLTAYHMLRBA-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC;cO IMPPAT3_PHYID003039 CID_119204 Roemerine (r)-roemerine|remerin|remerine|roemerine|Remerin|Remerine|Roemerine|roemerin CID_119204 CHEMBL483825 ZINC000000306698 SCHEMBL17906539 CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1 CNCCcc[C@H]6Ccccccc6-c%10ccc%14)OCO5 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 JCTYWRARKVGOBK-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CN(C)C;c1cOCO1 IMPPAT3_PHYID003040 CID_821338 O-Methylarmepavine (+) o-methyl armepavine|(+)o-methylarmepavine|(+)-o-methylarmepavine CID_821338 COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6))C[C@H]NC)CCcc6ccOC))cc6)OC InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 LZJWNVLTWYMMDJ-GOSISDBHSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C IMPPAT3_PHYID003041 CID_114840 Higenamine higenamine|norcoclaurine CID_114840 CHEMBL19344 CHEBI:18418 TBV5O16GAP SCHEMBL636788 MolPort-003-986-980 Oc1ccc(cc1)CC1NCCc2c1cc(O)c(c2)O Occcccc6))CCNCCcc6ccO)cc6)O InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 WZRCQWQRFZITDX-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cO;CNC IMPPAT3_PHYID003042 CID_354398 Annonacin annonacin CID_354398 CHEMBL67945 ZINC000043242049 40372ET6TM SCHEMBL14666180 MolPort-039-141-792 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCC[C@@H]CCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))O))))))O))))))O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 XNODZYPOIPVPRF-CGWDHHCXSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003043 CID_393471 (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one annonacin a|annonacin-a CID_393471 CHEMBL1992986 ZINC000073417810 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCCC[C@@H]CCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))O))))))O))))))O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+/m0/s1 XNODZYPOIPVPRF-ZDTLKTIVSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003044 CID_180483 Bullatanocin annonin iv CID_180483 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC([C@@H]1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCC[C@@H]CCCO5)CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))))))O))))O))))))O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30?,31-,32?,33+,34-,35+,36+/m0/s1 HKMBLJVHVBJAIH-AWBVYYHPSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003045 CID_102056182 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-4-hydroxy-5-[(2R,5R)-3-hydroxy-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one annonin xiv CID_102056182 CCCCCCCCCC[C@@H]([C@H]1CC([C@@H](O1)[C@@H]1O[C@H](CC1O)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]O[C@H]CC5O)))[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))O))))O InChI=1S/C37H66O8/c1-3-4-5-6-7-13-16-19-22-29(38)33-25-31(40)35(44-33)36-32(41)26-34(45-36)30(39)23-20-17-14-11-9-8-10-12-15-18-21-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29-,30+,31?,32?,33+,34+,35+,36+/m0/s1 DOHLFOVCRSOEOJ-LWZUVYFPSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003046 CID_44138071 Deacetyluvaricin deacetyluvaricin|Deacetyluvaricin CID_44138071 CHEMBL503744 ZINC000042802931 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@H]OC5=O)))C))))))))))))))))O))))))))))O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32-,33-,34-,35-,36-/m1/s1 URLVCROWVOSNPT-NEFGGMINSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003047 CID_5321487 Squamosamide squamosamide|Squamosamide CID_5321487 CHEMBL4129283 COc1cc(cc(c1O)OC)/C(=C\c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O COcccccc6O))OC))))/C=C\cccccc6)OC)))O))))))/C=O)NCCcccccc6))O InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+ VEUGFVRUMOLGFJ-UDWIEESQSA-N CC(CCCC1CCCCC1)C(CC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C(CC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)C(=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C(\c)C(=O)NC IMPPAT3_PHYID003048 CID_10902491 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal squamostanal a|Squamostanal A CID_10902491 O=CCCCCCCCCCCCCC1=C[C@@H](OC1=O)C O=CCCCCCCCCCCCCC=C[C@@H]OC5=O)))C InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1 CWCAGZXBGYHWNE-INIZCTEOSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC=O;CC1=CCOC1=O IMPPAT3_PHYID003049 CID_56683045 Squamostatin-A squamostatin a|Squamostatin A CID_56683045 CHEMBL1818440 CHEBI:68973 ZINC000072114779 CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCC[C@@H]CCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H][C@@H]CC[C@H]O5)CCCCCCCCCC=C[C@@H]OC5=O)))C)))))))))))))))))O))))O))))))O)))))O InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1 HKIHGTSLUYNNHM-LIASLPPCSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003050 CHEMSPIDER_4479211 Squamostatin B Squamostatin B CCCCCCC(CCC[C@H](C1CCC(O1)[C@@H](CC[C@H](C1CCC(O1)CCCCCCCCCC1=CC(OC1=O)C)O)O)O)O CCCCCCCCCC[C@H]CCCCO5)[C@@H]CC[C@H]CCCCO5)CCCCCCCCCC=CCOC5=O)))C)))))))))))))))))O))))O))))))O)))))O InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27?,29?,30?,31-,32-,33-,34?,35?,36?/m1/s1 HKIHGTSLUYNNHM-FDHXRHCCSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003051 CID_102153564 (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one squamosten a|Squamosten A CID_102153564 CCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O CCCCCCCCCC/C=C\CC[C@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H]CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))O))))O))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33+,34+,35+,36+/m0/s1 XHKLAUPULLMCQU-WGNRZNTBSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;C/C=C\C;COC IMPPAT3_PHYID003052 CID_10531987 Squamoxinone (2,4-cis and trans)-squamoxinone|2,4-(cis and trans)-squamoxinone CID_10531987 CHEMBL445079 CHEBI:170875 CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@H](CCCCCC[C@@H]1CC(C(=O)O1)CC(=O)C)O)O)O CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCC[C@H]CCCCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))O)))))))O))))))O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3/t30?,31-,32+,33+,34+,35+,36+/m0/s1 JQYLOYZQPAYVNC-HNTZCAITSA-N CC1CCC(CCCCCCCCCCCCCC2CCCC2)C1 OC1CCC(CCCCCCCCCCCCCC2CCCO2)O1 O=C1CCC(CCCCCCCCCCCCCC2CCCO2)O1 CC(=O)OC;CC(C)=O;CO;COC IMPPAT3_PHYID003053 CID_469209 16beta,17-Dihydroxy-ent-kaurane-19-oic acid 16alpha-17-dihydroxy-(-)-kauran-19-oic acid|16β-17-dihyroxy-ent-kaurane-19-oic acid|16β-17-dihyroxy-ent-kaurane-19-oic acid CID_469209 CHEMBL482613 CHEBI:65778 ZINC000006491271 OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1 MRBLTWPEPGRXQN-WMUQSPHGSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;CC(=O)O IMPPAT3_PHYID003054 CID_536366 ent-17-Acetoxy-16b-kauran-19-al 17-acetoxy-kauran-19-al CID_536366 O=CC1(C)CCCC2(C1CCC13C2CCC(C1)C(C3)COC(=O)C)C O=CCC)CCCCC6CCCC6CCCC6)CC7)COC=O)C)))))))))))))C InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3 AXCCTUATUTWPBD-UHFFFAOYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC=O;COC(C)=O IMPPAT3_PHYID003055 CID_164710 Anolobine analobine|anolobine|analobine CID_164710 CHEMBL257746 CHEBI:2742 Oc1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1 Occcc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5 InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1 LTSPCGWFQLHECP-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cO;CNC;c1cOCO1 IMPPAT3_PHYID003056 CID_10570654 Annosquamosin A (terpene) 17-acetoxy-19-kauranal|annosquamosin a|annosquamosin a (16 beta-hydroxy-17-acetoxy-ent-kauran-19-al) CID_10570654 O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1 FCHGRGOUMXZTFS-CGGXXNKWSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC=O;CO;COC(C)=O IMPPAT3_PHYID003057 CID_10518902 Annosquamosin B annosquamosin b|annosquamosin b (19-nor-ent-kaurane-4 alpha,16 beta,-17-triol) CID_10518902 CHEBI:173209 ZINC000006032271 OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)O)CCC6)))))C InChI=1S/C19H32O3/c1-16-7-3-8-17(2,21)14(16)6-9-18-10-13(4-5-15(16)18)19(22,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1 NICDFCNOCPZHTJ-IVBNJOGPSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO IMPPAT3_PHYID003058 CID_11066271 Annosquamosin C annosquamosin c|annosquamosin c (16alpha-hydro-17-hydroxy-19-nor-ent-kauran-4alpha-ol) CID_11066271 ZINC000117848702 SCHEMBL2037733 OC[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C OC[C@H]C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)O)CCC6)))))C InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3/t13-,14-,15+,16+,17-,18-,19+/m1/s1 LZAZGDZVFQSCFO-RAGVPMNTSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO IMPPAT3_PHYID003059 CID_11759899 Annosquamosin D annosquamosin d|annosquamosin d (16beta-acetoxy-17-hydroxy-19-nor-ent-kauran-4alpha-ol) CID_11759899 CHEMBL507436 ZINC000036416810 OC[C@]1(OC(=O)C)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C OC[C@]OC=O)C)))C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)O)CCC6)))))C InChI=1S/C21H34O4/c1-14(23)25-21(13-22)12-20-10-7-16-18(2,8-4-9-19(16,3)24)17(20)6-5-15(21)11-20/h15-17,22,24H,4-13H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1 WIWQJTOJXFFLJC-MZLRYNDKSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;CC(=O)OC IMPPAT3_PHYID003060 CID_10981748 Annosquamosin E annosquamosin e|annosquamosin e (16beta-hydroxy-17-acetoxy-19-nor-ent-kauran-4alpha-formate) CID_10981748 ZINC000095909505 O=CO[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C O=CO[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C InChI=1S/C22H34O5/c1-15(24)26-13-22(25)12-21-10-7-17-19(2,18(21)6-5-16(22)11-21)8-4-9-20(17,3)27-14-23/h14,16-18,25H,4-13H2,1-3H3/t16-,17+,18+,19-,20-,21+,22-/m1/s1 CGCFVZINVXIAQC-FSCQIMEVSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 COC=O;CO;COC(C)=O IMPPAT3_PHYID003061 CID_11024959 Annosquamosin F annosquamosin f|annosquamosin f (16beta-hydroxy-17-acetoxy-18-nor-ent-kauran-4beta-hydroperoxide) CID_11024959 ZINC000095909506 OO[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C OO[C@@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C InChI=1S/C21H34O5/c1-14(22)25-13-21(23)12-20-10-7-16-18(2,8-4-9-19(16,3)26-24)17(20)6-5-15(21)11-20/h15-17,23-24H,4-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 RILAGXHYBRNHMH-SRWWVFQWSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 COO;CO;COC(C)=O IMPPAT3_PHYID003062 CID_11034695 Annosquamosin G annosquamosin g|annosquamosin g (16beta,17-dihydroxy-18-nor-ent-kauran-4beta-hydroperoxide) CID_11034695 ZINC000095909507 OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(OO)CCC1)C OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)OO))CCC6)))))C InChI=1S/C19H32O4/c1-16-7-3-8-17(2,23-22)14(16)6-9-18-10-13(4-5-15(16)18)19(21,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-/m1/s1 BPTFMXPYKVCKDB-GJWDPZFISA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;COO IMPPAT3_PHYID003063 CID_91753445 (2S,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane bisabolene epoxide CID_91753445 CC(=CC[C@@H]1O[C@@]1(C)C1CCC(=CC1)C)C CC=CC[C@@H]O[C@@]3C)CCCC=CC6))C))))))))))C InChI=1S/C15H24O/c1-11(2)5-10-14-15(4,16-14)13-8-6-12(3)7-9-13/h5-6,13-14H,7-10H2,1-4H3/t13?,14-,15-/m0/s1 PBNXUEQZNAEDOI-FGRDXJNISA-N C1CCC(C2CC2)CC1 C1CCC(C2CO2)CC1 C1=CCC(C2CO2)CC1 CC=C(C)C;C[C@@H]1O[C@@]1(C)C IMPPAT3_PHYID003064 CID_10258370 Bullacin B bullacin b CID_10258370 CHEMBL448511 ZINC000049833340 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CCCC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCC[C@H]CCCC=C[C@@H]OC5=O)))C)))))))O))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-12-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-16-13-10-9-11-14-19-30(38)20-17-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1 QUGFUBNTTOOGMC-UOCXRWNNSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003065 CID_166734 Diazepine diazepine CID_166734 SCHEMBL221803 C1=CC=CC=NN1 C=CC=CC=NN7 InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H LRANPJDWHYRCER-UHFFFAOYSA-N C1CCCCCC1 C1CCNNCC1 C1=CC=NNC=C1 C1=CC=NNC=C1 IMPPAT3_PHYID003066 CID_131750994 Muricinine muricinine CID_131750994 COc1ccc2c(-c3c(O)c(OC)cc4c3C(C2)NCC4)c1O COccccc-ccO)cOC))ccc6CC%10)NCC6))))))))))c6O InChI=1S/C18H19NO4/c1-22-12-4-3-9-7-11-14-10(5-6-19-11)8-13(23-2)18(21)16(14)15(9)17(12)20/h3-4,8,11,19-21H,5-7H2,1-2H3 POIRVLZGTSWEMG-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID003067 CID_191752 Norlaureline norlaureline CID_191752 COc1ccc2c(-c3c4[C@@H](C2)NCCc4cc2c3OCO2)c1 COccccc-cc[C@@H]C6)NCCc6ccc%10OCO5)))))))))))))c6 InChI=1S/C18H17NO3/c1-20-12-3-2-10-6-14-16-11(4-5-19-14)7-15-18(22-9-21-15)17(16)13(10)8-12/h2-3,7-8,14,19H,4-6,9H2,1H3/t14-/m1/s1 RXJUIQSLHGASSV-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;c1cOCO1 IMPPAT3_PHYID003068 CID_11376806 (17R,18R,21R,22S)-reticulation-1 reticulatain-2 CID_11376806 CHEMBL2269126 ZINC000042806522 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))))O))))))O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1 BDGWQMLWIGDEKO-WAEODVKJSA-N CC1CCCC1CCCCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003069 CID_135465824 Samoquasine a Samoquasine A|samoquasine a|samoquasine a (a benzoquinazoline alkaloid) CID_135465824 CHEMBL499777 SCHEMBL15954512 O=c1[nH]cnc2c1ccc1c2cccc1 O=c[nH]cncc6cccc6cccc6 InChI=1S/C12H8N2O/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)13-7-14-12/h1-7H,(H,13,14,15) BJVYARVTSUNBMW-UHFFFAOYSA-N CC1CCCC2C1CCC1CCCCC12 OC1NCNC2C3CCCCC3CCC12 O=c1[nH]cnc2c1ccc1ccccc12 c=O;c[nH]c;cnc IMPPAT3_PHYID003070 CID_102153520 Squamosinin A squamocenin CID_102153520 CCCCCC(C1CCC(O1)C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O CCCCCCCCCCO5)CCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))O))))))))))))O))))))))))))))O InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3 LSLPYJYSYKQINA-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCC3)C2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCC(C3CCCO3)O2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003071 CID_10627323 Squamocin B squamocin b CID_10627323 CHEBI:176182 CCCCCCC(CCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCC1=CC(OC1=O)C)O)O)O CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCC=CCOC5=O)))C))))))))))))))O))))))))))O)))))O InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3 XJTBKNFACRAPEK-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003072 CID_326996 2-Oxopyrrolidine-1-carboxamide squamolone CID_326996 CHEMBL506960 CHEBI:173482 ZINC000004087886 SCHEMBL1051735 MolPort-001-992-125 NC(=O)N1CCCC1=O NC=O)NCCCC5=O InChI=1S/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9) XYVMBSCIEDOIJQ-UHFFFAOYSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 CC(=O)N(C(N)=O)C IMPPAT3_PHYID003073 CID_9986398 Squamostatin-D squamostatin d CID_9986398 CHEBI:68974 ZINC000096086082 CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H][C@@H]CC[C@H]O5)CCCCCCCCCC=C[C@@H]OC5=O)))C)))))))))))))))))O))))O))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32-,33+,34-,35+,36+/m0/s1 VZEPVAAWZDUQLP-FYHSANBVSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003074 CID_70685345 (2S)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one squamostatin e CID_70685345 CHEMBL2016769 ZINC000084617801 CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCC[C@H][C@@H]CC[C@H]O5)[C@@H]CC[C@H][C@@H]CC[C@H]O5)CCCCCCCCCC=C[C@@H]OC5=O)))C)))))))))))))))))O))))O))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34-,35-,36-/m0/s1 VZEPVAAWZDUQLP-VTNWVGIRSA-N CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1 OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003075 CID_7304 1-Methylpyrrole n-methylpyrrole|1-methyl-1 h-pyrrole|1-methyl-1h-pyrrole|1-methylpyrrole CID_7304 CHEMBL1234459 CHEBI:89012 ZINC000001692446 NG5GPN98ZG SCHEMBL1381 MolPort-001-768-826 Cn1cccc1 Cncccc5 InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 OXHNLMTVIGZXSG-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cn(C)c IMPPAT3_PHYID003076 CID_91746711 Dehydroaromadendrene dehydroaromadendrene|dehydro aromadendrene|dehydro-aromadendrene|Dehydroaromadendrene CID_91746711 CC1CCC2C1[C@@H]1[C@@H](C1(C)C)CC=C2C CCCCCC5[C@@H][C@@H]C3C)C))CC=C7C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10?,11?,12-,13?,14-/m0/s1 DJAYTQZJAJXFDU-GPCCPQHFSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=CC2CCCC2C2CC2C1 CC=C(C)C IMPPAT3_PHYID003077 CID_122510 alpha-Cedrene epoxide alpha-cedrene epoxide|α-cedrene epoxide|alpha-cedrene epoxide|cedrene epoxide CID_122510 CHEBI:167349 SCHEMBL1640421 CC1CCC2C31CC1OC1(C(C3)C2(C)C)C CCCCCC5CCOC3CC7)C8C)C)))C InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3 HZRFVTRTTXBHSE-UHFFFAOYSA-N C1CC2CC3CC2(C1)CC1CC13 C1CC2CC3CC2(C1)CC1OC31 C1CC2CC3CC2(C1)CC1OC31 CC1OC1(C)C IMPPAT3_PHYID003078 CID_9548699 Kaurane ent-kaurane|kaurane CID_9548699 CHEBI:36539 C[C@@H]1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C C[C@@H]C[C@@]C[C@@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1 IVZWRQBQDVHDNG-XWIHJEQYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 IMPPAT3_PHYID003079 CID_443465 ent-Kaur-16-en-19-ol ent-kaur-16-en-19-ol|ent-kaur-16-en-19-ol CID_443465 CHEMBL590263 CHEBI:29611 SCHEMBL20738425 OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C OC[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)C=C)C7))))))))))C InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 TUJQVRFWMWRMIO-XRNRSJMDSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 CO;C=C(C)C IMPPAT3_PHYID003080 CID_5481055 19-Formyl-ent-kauran-17-oic acid 19-formyl-ent-kauran-17-oic acid CID_5481055 O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)[C@@H](C1)C(=O)O)C O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@H]C7)C=O)O)))))))))))C InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14-,15-,16+,18+,19-,20+/m1/s1 KVKFKHMIIMGSRS-ZDHQBLGZSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC=O;CC(=O)O IMPPAT3_PHYID003081 CID_3481851 ent-17-Hydroxy-16beta-kauran-19-al 17-hydroxy-16β-ent-kauran-19-al CID_3481851 CHEBI:170114 OCC1CC23CC1CCC3C1(C(CC2)C(C)(C=O)CCC1)C OCCCCCC5CCC6CCCC%10))CC)C=O))CCC6)))))C InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3 ACXLVKYMISNUFD-UHFFFAOYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;CC=O IMPPAT3_PHYID003082 CID_442023 Diterpenoid SP-II 17-dihydroxykauran-19-oic acid CID_442023 CHEBI:4661 ZINC000004097891 MolPort-039-052-504 OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C OC[C@@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1 MRBLTWPEPGRXQN-INIPNLRTSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO;CC(=O)O IMPPAT3_PHYID003083 CID_44566673 (2,4-cis and trans)-Mosinone A 2,4-(cis and trans)-mosinone a CID_44566673 CHEMBL501021 CCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@@H]1CC(C(=O)O1)CC(=O)C)O)O CCCCCCCCC/C=C\CC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))))))O))))))O InChI=1S/C36H62O7/c1-3-4-5-6-7-8-9-10-11-12-15-22-32(39)34-24-25-35(43-34)33(40)23-16-13-14-19-30(38)20-17-18-21-31-27-29(26-28(2)37)36(41)42-31/h11-12,29,31-35,39-40H,3-10,13-27H2,1-2H3/b12-11-/t29?,31-,32-,33-,34-,35-/m1/s1 MFMVPOLQJBZZHS-UCOKPGBNSA-N CC(CCCCCCC1CCCC1)CCCCC1CCC(C)C1 OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1 O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1 CC(=O)OC;CC(C)=O;CO;C/C=C\C;COC IMPPAT3_PHYID003084 CID_44593340 mosin B mosin b CID_44593340 CHEMBL447923 ZINC000044281327 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33+,34+/m0/s1 QCICHLFBIUXRKT-LGNIXYCESA-N CC(CCCCCCC1CCCC1)CCCCCCC1CCCC1C OC(CCCCCCC1CCCO1)CCCCCCC1CCOC1O O=C(CCCCCCC1=CCOC1=O)CCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC;CC(C)=O IMPPAT3_PHYID003085 CID_44593341 mosin C mosin c CID_44593341 CHEMBL505178 CHEBI:171858 ZINC000042834212 CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33-,34+/m0/s1 QCICHLFBIUXRKT-WOHTVGPXSA-N CC(CCCCCCC1CCCC1)CCCCCCC1CCCC1C OC(CCCCCCC1CCCO1)CCCCCCC1CCOC1O O=C(CCCCCCC1=CCOC1=O)CCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC;CC(C)=O IMPPAT3_PHYID003086 CID_9960733 Squamotacin squamotacin CID_9960733 CHEMBL64008 ZINC000049735216 CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1 GXZZLWVQYXFTJE-LUVUIASKSA-N CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID003087 CID_544139 Anodendroside A anodendroside a CID_544139 O=C1OCC(=C1)C1=CCC2(C1(C)C(=O)C(O)C1C32OC3CC2C1(C)CCC(C2)OC1OC(C)C2C(C1=O)OCO2)O O=COCC=C5)C=CCCC5C)C=O)CO)CC6OC3CCC7C)CCCC6)OCOCC)CCC6=O))OCO5))))))))))))))))))))))O InChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3 FZTFTQQEDWRXFP-UHFFFAOYSA-N CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCC6CCCC6C5C)CC4CC4CC423)C1 OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5OCC6OCOC6C5O)CC4CC4OC423)CO1 O=C1C=C(C2=CCC3C2C(=O)CC2C4CCC(OC5OCC6OCOC6C5=O)CC4CC4OC432)CO1 CC=C(C1=CC(=O)OC1)C;CC(=O)C;CO;CC1OC1(C)C;COC(OC)C(=O)C;C1COCO1 IMPPAT3_PHYID003088 CID_21627888 Dambonitol dambonitol|dambonitol|Dambonitol CID_21627888 CHEBI:173588 ZINC000013543714 CO[C@@H]1C(O)[C@H](OC)[C@H](C([C@H]1O)O)O CO[C@@H]CO)[C@H]OC))[C@H]C[C@H]6O))O))O InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8- MMCIFJWGSIWJLP-XAMPRYAMSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID003089 CID_72391 Anolignan A anolignan a CID_72391 CHEMBL459395 CHEBI:65410 F7IFG6J8RN Oc1ccc(c(c1)O)CC(=C)C(=C)Cc1ccc2c(c1)OCO2 Occcccc6)O))CC=C)C=C)Ccccccc6)OCO5 InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2 HFSAUGRJONZEDN-UHFFFAOYSA-N CC(CC1CCCCC1)C(C)CC1CCC2CCCC2C1 CC(CC1CCCCC1)C(C)CC1CCC2OCOC2C1 C=C(Cc1ccccc1)C(=C)Cc1ccc2c(c1)OCO2 cO;C=C(C)C(=C)C;c1cOCO1 IMPPAT3_PHYID003090 CID_72388 Anolignan B anoligan-b|anolignan b CID_72388 CHEMBL456870 CHEBI:65411 ZINC000001641882 T002L6QU06 SCHEMBL23268876 C=C(C(=C)Cc1ccc(cc1)O)Cc1ccc(cc1)O C=CC=C)Ccccccc6))O)))))))Ccccccc6))O InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2 VVKZAZVVUAFFGF-UHFFFAOYSA-N CC(CC1CCCCC1)C(C)CC1CCCCC1 CC(CC1CCCCC1)C(C)CC1CCCCC1 C=C(Cc1ccccc1)C(=C)Cc1ccccc1 C=C(C)C(=C)C;cO IMPPAT3_PHYID003091 CID_454714 Anolignan C anolignan c CID_454714 CHEMBL458312 ZINC000006488782 C[C@@H]1[C@@H](O[C@@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O C[C@@H][C@@H]O[C@@H][C@@H]5C))cccccc6))O)))))))cccccc6))O InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17+,18- PIBJADPEZQHMQS-KZBLUPIWSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 COC;cO IMPPAT3_PHYID003092 CID_5384468 5,6,7,13,14-Pentahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione flavellagic acid CID_5384468 CHEMBL1688543 ZINC000005784243 YZX6YN0KUZ Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4c(c(c3O)O)O Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O))O InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H ZFLBHPZBJRWSJR-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cO;c=O;coc IMPPAT3_PHYID003093 CID_8742 Shikimic acid shikimic acid|shikimic-acid|Shikimic acid|shikimic|(-)-shikimic acid|shikimic acid,(-)- CID_8742 CHEMBL290345 CHEBI:16119 ZINC000003860720 29MS2WI2NU SCHEMBL43377 MolPort-002-507-279 O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O O[C@@H]CC=C[C@H][C@H]6O))O)))C=O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 JXOHGGNKMLTUBP-HSUXUTPPSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(C(=O)O)=CC IMPPAT3_PHYID003094 CID_71308174 Chebulic acid chebulic acid|chebulic-acid|chebulic acid CID_71308174 CHEMBL4129076 MolPort-046-836-827 OC(=O)C[C@@H]([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)O OC=O)C[C@@H][C@@H][C@H]OC=O)cc6cO)ccc6)O))O)))))))C=O)O))))C=O)O InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1 COZMWVAACFYLBI-XJEVXTIOSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 CC(=O)O;cC(=O)OC;cO IMPPAT3_PHYID003095 CID_90470472 m-Trigallic acid m-trigallic acid|trigallic acid, m-|trigallic acid CID_90470472 SCHEMBL21584439 O=C(c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O O=CcccOC=O)cccO)ccc6)O))O)))))))ccc6)O))O)))))Occcccc6O))O)))C=O)O InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30) QUXNYZHQBWMPNX-UHFFFAOYSA-N CC(CC1CCCC(C(C)CC2CCCCC2)C1)C1CCCCC1 OC(OC1CCCC(C(O)OC2CCCCC2)C1)C1CCCCC1 O=C(Oc1cccc(C(=O)Oc2ccccc2)c1)c1ccccc1 cOC(c)=O;cC(=O)O;cO IMPPAT3_PHYID003096 CAS_19234-63-0 Aldotriouronic-acid aldotriouronic-acid CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@@H]1COC([C@@H]([C@H]1O)O)O)C(=O)O CO[C@@H][C@H]O[C@@H][C@@H][C@H]6O))O))O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@@H]COC[C@@H][C@H]6O))O))O)))))))))))C=O)O InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,15?,16+,17+/m1/s1 XZGRJCXNJVJWKJ-QPLJXEPGSA-N C1CCC(CC2CCCCC2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2)OC1 C1CCC(OC2CCCOC2OC2CCCOC2)OC1 COC;CO[C@H](C)OC;CO;CO[C@@H](OC)C;COC(O)C;CC(=O)O IMPPAT3_PHYID003097 CID_14412544 3,3',4-tri-O-methylflavellagic acid 3,3',4-tri-o-methylflavellagic acid|3,3',4-tri-o-methylflavellagic-acid CID_14412544 CHEMBL509184 ZINC000015216480 COc1c(OC)c(O)c2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC COccOC))cO)ccc6oc=O)cc6coc%10=O)))ccc6)O))OC InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3 BLICLJSLKJVPKA-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cOC;cO;coc;c=O IMPPAT3_PHYID003098 CID_439774 3-Dehydroshikimate 5-dehydroshikimic-acid CID_439774 CHEBI:30918 ZINC000100018238 SCHEMBL218786 MolPort-003-846-186 O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O O[C@@H]CC=CC=O)[C@H]6O))))C=O)O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 SLWWJZMPHJJOPH-PHDIDXHHSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC(C(=O)O)=CC(=O)C IMPPAT3_PHYID003099 CID_5488919 3,3'-Di-O-methylellagic acid 3,3'-di-o-methyl-ellagic-acid|3,3'-di-o-methylellagic acid|3,3'-di-o-methyl ellagic acid|3,3'-di-O-methylellagic acid|Ellagic acid, 3,3'-di-O-methyl|Ellagic acid,3,3'-di-O-methyl CID_5488919 CHEMBL487203 ZINC000001280637 SCHEMBL941032 MolPort-000-769-536 COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))OC InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3 KLAGYIBJNXLDTL-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cOC;cO;coc;c=O IMPPAT3_PHYID003100 CID_442674 Chebulagic acid chebulagic acid|chebulagic-acid CID_442674 CHEMBL525240 CHEBI:3583 ZINC000169293868 MolPort-039-141-844 OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O OC=O)C[C@@H]C=O)O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@@H]OC=O)cc[C@H]%25[C@H]O)C=O)Oc6ccc%10)O))O)))))))))))[C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 HGJXAVROWQLCTP-YABCKIEDSA-N CC1CC2CCCC3C(C)CC4C(CC(C)C5CCCCC5)CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC4C5CC(C)CC(C1)C23 OC1CC2CC(O)OC3C4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C(OC(O)C3CCCC(O1)C23)C(OC(O)C1CCCCC1)O4 O=C1CC2CC(=O)OC3C4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc(c32)O1)C(OC(=O)c1ccccc1)O4 CC(=O)O;COC(=O)C;cC(=O)OC;cO;CO;cOC(=O)C;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID003101 CID_12050675 Anthecotuloide anthecotulide|anthecotuloide CID_12050675 ZINC000013366311 C/C(=C\C[C@@H]1COC(=O)C1=C)/CC(=O)C=C(C)C C/C=C\C[C@@H]COC=O)C5=C))))))))/CC=O)C=CC)C InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+/t13-/m1/s1 WSKLYRKBPFVGEJ-HQIZRNBFSA-N CC1CCCC1C CC1CCOC1O C=C1CCOC1=O C/C=C(\C)C;C=C1CCOC1=O;CC(=O)C=C(C)C IMPPAT3_PHYID003102 CID_16211399 Apigenin-7-(2-O-apiosylglucoside) apiin|7-O-glucoside(apiin)|7-O-glucoside(apiin) CID_16211399 ZINC000006569142 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@@H]1O)(O)CO OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@][C@@H]5O))O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23-,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-MFMSCHSJSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCO3)ccc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID003103 CID_11711021 Deoxypicropodophyllotoxin Deoxypicropodophyllin|deoxypicropodophyllin CID_11711021 CHEMBL519603 ZINC000006483691 SCHEMBL983472 COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 COcccccc6OC)))OC))))[C@H][C@@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20+/m0/s1 ZGLXUQQMLLIKAN-CJMONDIMSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID003104 CID_3083821 1-Allyl-2,4-dimethoxybenzene 1-allyl-2,4-dimethoxybenzene|1-allyl-24-dimethoxybenzene|1-allyl-2,4-dimethoxybenze CID_3083821 CHEBI:173832 ZINC000014680038 SCHEMBL2845262 C=CCc1ccc(cc1OC)OC C=CCcccccc6OC))))OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3 HZLYHZSHPUFYAR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID003105 CID_345501 Deoxypodophyllotoxin (1r,2r,3r)-desoxypodophyllotoxin|deoxypodophyllotoxin|deoxypodopyllotoxin.|desoxypodophyllotoxin|hernandin|deoxypodophyllotoxin|Deoxypodophyllotoxin|anthricin CID_345501 CHEMBL63970 CHEBI:4429 ZINC000001575139 45NR8XYU1L SCHEMBL987840 MolPort-023-220-685 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 ZGLXUQQMLLIKAN-SVIJTADQSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID003106 CID_66957732 Estragole (Methyl Chavicol) estragole (= methyl chavicol)|methyl chavicol (=estragole) CID_66957732 SCHEMBL1230287 COc1ccc(cc1)CC=C.C=CCc1ccc(c(c1)C)O COcccccc6))CC=C.C=CCcccccc6)C))O InChI=1S/2C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9;1-3-4-9-5-6-10(11)8(2)7-9/h3,5-8H,1,4H2,2H3;3,5-7,11H,1,4H2,2H3 MVMVVEIJWOKMLH-UHFFFAOYSA-N cOC;C=CC;cO IMPPAT3_PHYID003107 CID_521253 (-)-Zingiberene zingiberene,alpha-|zingiberene, alpha|(−)-zingiberene|(-)-zingiberene|1,3-cyclohexandiene,5(1,5-dimethyl-4-hexenyl)-2-methyl(mw=204) CID_521253 CC(=CCCC(C1CC=C(C=C1)C)C)C CC=CCCCCCC=CC=C6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3 KKOXKGNSUHTUBV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID003108 CID_92534 3-(2,5-Dimethoxyphenyl)-1-propene 1,4-dimethoxy-2-allylbenzene|2-allyl-1,4-dimethoxybenzene CID_92534 CHEMBL2271177 CHEBI:167412 ZINC000006017998 SCHEMBL2848289 C=CCc1cc(OC)ccc1OC C=CCcccOC))ccc6OC InChI=1S/C11H14O2/c1-4-5-9-8-10(12-2)6-7-11(9)13-3/h4,6-8H,1,5H2,2-3H3 FRYMRMPLKQWKEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID003109 CID_5281867 Savinin savinin|Savinin CID_5281867 CHEMBL395263 CHEBI:9044 ZINC000100059302 MolPort-035-706-065 O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COC[C@@H]/C/5=C\cccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1 CMJGAYUQSLJSCR-ULIPXBITSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 c/C=C1\CCOC1=O;c1cOCO1 IMPPAT3_PHYID003110 CID_21160126 Pregeijerene pregeijerene|pregeijerene|Pregeijerene|Pregeijerene|geijerene, pre|Pregeijerene CID_21160126 ZINC000085973574 SCHEMBL12475808 C/C/1=C/CC/C(=C\C=C/CC1)/C C/C=C/CC/C=C\C=C/CC\%10)))))/C InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10- ACTKFDMFHYIKRY-MBDGBGPPSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCC=CCCC=C1 C/C=C(/C)C;C/C=C\C=C(\C)C IMPPAT3_PHYID003111 CID_5364941 trans-2-Nonen-1-ol trans-2-nonen-1-ol|(e)-2-nonen-1-ol|(2e)-nonen-1-al|trans-2-Nonen-1-ol CID_5364941 CHEMBL2228466 CHEBI:142604 ZINC000001850444 164F9RI0BJ SCHEMBL295668 MolPort-006-126-285 CCCCCC/C=C/CO CCCCCC/C=C/CO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+ NSSALFVIQPAIQK-BQYQJAHWSA-N CO;C/C=C/C IMPPAT3_PHYID003112 CID_91746528 cis-Cadin-4-en-7-ol cis-cadin-4-en-7-ol|cadin-4-en-7-ol (cis)|cis-Cadin-4-en-7-ol CID_91746528 CC1=CC2C(CC1)[C@@H](C)CC[C@]2(O)C(C)C CC=CCCCC6))[C@@H]C)CC[C@]6O)CC)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1 MUROKQYXIPVTGD-PPWQZUPISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID003113 CID_23415 2-Methyldecane 2-methyl-decane|2-Methyldecane|2-methyl decane|decane,2-methyl CID_23415 ZINC000001571092 SCHEMBL954162 MolPort-006-118-425 CCCCCCCCC(C)C CCCCCCCCCC)C InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3 CNPVJWYWYZMPDS-UHFFFAOYSA-N IMPPAT3_PHYID003114 CID_161716 2-Isopropyl-1-methoxy-4-methylbenzene 2-isopropyl-1-methoxy-4-methylbenezene|isothymol methyl ether CID_161716 CHEBI:167341 ZINC000006070573 967E4VC54K SCHEMBL10238859 MolPort-006-126-306 COc1ccc(cc1C(C)C)C COcccccc6CC)C))))C InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3 CVUAHQAQHICPSF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID003115 CID_12152396 Aromadendra-1(10),4(15)-diene aromadendra-1(10),4 (15)-diene|aromadendra-1(10),4(15)-diene CID_12152396 ZINC000085739004 C=C1CCC2=C(C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C C=CCCC=CC)CC[C@H][C@@H][C@@H]%107)C3C)C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h12-14H,2,5-8H2,1,3-4H3/t12-,13-,14-/m0/s1 OBPKUBNSEKJPHY-IHRRRGAJSA-N CC1CCC2CCCC3CC3C12 CC1CCC2CCCC3CC3C12 C=C1CCC2=CCCC3CC3C12 C=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID003116 CID_171455 Valeranone valeranone|valeranone|Valeranone CID_171455 CHEBI:80748 CC([C@H]1CC[C@@]2([C@@](C1)(C)C(=O)CCC2)C)C CC[C@H]CC[C@@][C@@]C6)C)C=O)CCC6)))))C)))))C InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1 HDVXJTYHXDVWQO-NWANDNLSSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCCC12 CC(=O)C IMPPAT3_PHYID003117 CID_17121 1-Octen-3-yl acetate 1-octen-3-yl-acetate|1-octyl-3-yl-acetate|1-octen-3-yl acetate|1-oct-en-3yl acetate|1-octen-3-ol acetate|oct-1-en-3-yl acetate|oct-1-en-3-yl-acetate|octen-3 -yl acetate|octen-3-ylacetate|1-octen 3-yl acetate|1-octen-2-yl acetate|1-octen-3 yl acetate|1-octen-3ylacetate|1-Octen-3-yl acetate CID_17121 2PZ32LCA02 SCHEMBL111270 MolPort-003-960-143 CCCCCC(OC(=O)C)C=C CCCCCCOC=O)C)))C=C InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3 DOJDQRFOTHOBEK-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID003118 CID_45096307 3-Oxo-p-menth-1-en-7-al 3-oxo-p-menth-1-en-7-al|p-3-oxo-menth-1-en-7-ol|3-Oxo-p-menth-1-en-7-al CID_45096307 O=CC1=CC(=O)C(CC1)C(C)C O=CC=CC=O)CCC6))CC)C InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9H,3-4H2,1-2H3 BUAQHWMVENOIOI-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C=O)C IMPPAT3_PHYID003119 CID_14109421 beta-Barbatene β-barbatene|beta-Barbatene CID_14109421 ZINC000070455388 C=C1CC[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)C C=CCC[C@@]C[C@H]6[C@]C)CCC[C@]85C))))))))C InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1 RTONMYLSQISFQA-APIJFGDWSA-N CC1CCC2CC1C1CCCC21 CC1CCC2CC1C1CCCC21 C=C1CCC2CC1C1CCCC21 C=C(C)C IMPPAT3_PHYID003120 CID_527113 6,9-Guaiadiene 6,9-Guaiadiene|6,9-Guaiadiene CID_527113 CC(C1=CCC(C2=C(C1)C(C)CC2)C)C CCC=CCCC=CC7)CC)CC5)))))C)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h7,10-12H,5-6,8-9H2,1-4H3 IFJYSOWCCJPUJS-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2=C(CC1)CCC2 CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID003121 CID_11052747 Amorpha-4,11-diene amorpha-4,11-diene|Amorpha-4,11-diene CID_11052747 CHEBI:52026 SCHEMBL336854 CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@H]6C=C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 HMTAHNDPLDKYJT-CBBWQLFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;C=C(C)C IMPPAT3_PHYID003122 CID_15266 2-Methylhexadecane 2-methyl-hexadecane|2-methylhexadecane CID_15266 ZINC000100104887 0UAR331X65 SCHEMBL651886 CCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCC)C InChI=1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3 FNWWOHKUXFTKGN-UHFFFAOYSA-N IMPPAT3_PHYID003123 CID_69968 Octadecyl acetate octadecyl acetate|octadecanol acetate|stearyl acetate|Octadecyl acetate CID_69968 ZINC000059725381 A8005KSX95 SCHEMBL131668 MolPort-002-501-582 CCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCOC=O)C InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3 OIZXRZCQJDXPFO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003124 CID_560581 Octadecyl isobutyrate octadecyl isobutyrate|octadecyl 2-methylpropanoate CID_560581 ZINC000141705660 SCHEMBL13878611 CCCCCCCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCCCCCCOC=O)CC)C InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h21H,4-20H2,1-3H3 BFOWFJVKPAEFMZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003125 CID_57459455 Apterin apterin CID_57459455 CHEBI:176055 ZINC000059588219 MolPort-042-624-511 OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]Occ[C@H]5O))coc=O)ccc6cc%10))))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1 ALEQYOXVXJKFOM-KTZZUYPUSA-N CC1CCC2CCC3CC(CCC4CCCCC4)CC3C2C1 OC1CCC2CCC3OC(COC4CCCCO4)CC3C2O1 O=c1ccc2ccc3c(c2o1)CC(COC1CCCCO1)O3 CO;CO[C@@H](C)OC;cOC;coc;c=O IMPPAT3_PHYID003126 CID_6443833 Anthriscusin anthriscusin CID_6443833 ZINC000001895280 MolPort-039-338-604 C/C=C(\C(=O)OC/C=C/c1cc(OC)c2c(c1)OCO2)/COC(=O)/C(=C\C)/C C/C=C\C=O)OC/C=C/cccOC))ccc6)OCO5)))))))))))))/COC=O)/C=C\C))/C InChI=1S/C21H24O7/c1-5-14(3)20(22)26-12-16(6-2)21(23)25-9-7-8-15-10-17(24-4)19-18(11-15)27-13-28-19/h5-8,10-11H,9,12-13H2,1-4H3/b8-7+,14-5-,16-6- FHPUFLKSIYHWOR-SBRHMQLSSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C(/C)C(=O)OC;c/C=C/C;cOC;c1cOCO1 IMPPAT3_PHYID003127 CID_177099 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)- crocatone CID_177099 ZINC000000487592 SCHEMBL5743163 MolPort-008-346-761 CCC(=O)c1cc(OC)c2c(c1)OCO2 CCC=O)cccOC))ccc6)OCO5 InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5H,3,6H2,1-2H3 VQZAATPWXSLYBI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cC(C)=O;cOC;c1cOCO1 IMPPAT3_PHYID003128 CID_118701229 Antiarigenin 3-O-beta-D-antiaroside alpha-antiarin CID_118701229 O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2[C@@H]1C[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CCC[C@@H]%10C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18?,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 MFIXZHBJWSBQJA-KMPQOQAPSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID003129 CID_6325617 beta-Antiarin antialloside|beta-antiarin CID_6325617 CHEMBL1075787 ZINC000049802145 JI0QAN6VB0 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 MFIXZHBJWSBQJA-KRRSKSLRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID003130 CID_441843 Antioside antioside|alpha-antioside CID_441843 CHEMBL2419855 CHEBI:28373 ZINC000008234194 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))O)))))))))O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 VRDSLDHRGHMDAC-KDCJLTIJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](C)OC IMPPAT3_PHYID003131 CID_12306712 Antiogenin antiogenin CID_12306712 CHEBI:38405 ZINC000039205375 O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1 ULRMPWVHLRZNOY-CFVFHYIWSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID003132 CID_21550487 Antiogoside antiogoside CID_21550487 CHEMBL2419848 ZINC000096914628 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O))))))))))O)))))))))O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16+,17-,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1 VRDSLDHRGHMDAC-JQMYGRNZSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](C)OC IMPPAT3_PHYID003133 CID_441852 Convallatoxin convallatoxin|convallotoxin CID_441852 CHEMBL399336 CHEBI:27663 ZINC000008214530 JY264VIR1Y SCHEMBL308440 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 HULMNSIAKWANQO-JQKSAQOKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID003134 CID_49799113 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one convallatoxol CID_49799113 CHEMBL1170234 ZINC000084324171 OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25+,26+,27-,28-,29-/m0/s1 UQEKVLJMBGSQGS-MIXAURORSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@H](C)OC IMPPAT3_PHYID003135 CID_114652 Convalloside convalloside|bogoroside CID_114652 CHEMBL1169677 CHEBI:176297 ZINC000085902293 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1 CAYUJEAJKPLCAV-TZOZDROWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID003136 CID_12312886 Cymarol cymarol|Cymarol CID_12312886 ZINC000067911417 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))CO)))))))O[C@@H][C@H]6O))C InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 WPKQVDYSPWCVGM-ZNDDOCHDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO;C[C@H](OC)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID003137 CID_16401455 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde deglucocheirotoxin|Deglucocheirotoxin CID_16401455 CHEMBL1169675 ZINC000070691690 MolPort-002-525-681 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1 HULMNSIAKWANQO-PZXOABCJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID003138 CID_12308635 Evomonoside evomonoside|Evomonoside CID_12308635 CHEMBL1651648 CHEBI:71000 ZINC000066101269 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))O InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27-,28+,29-/m0/s1 WQMLFJWIKARBFW-BKKMTDGVSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](C)OC IMPPAT3_PHYID003139 CID_23302 (3S,5R,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde malayoside|Malayoside CID_23302 O=C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@H]1OC(C)[C@H](C(C1O)O)O O=C[C@]CC[C@@H]C[C@H]6CCCC%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]OCC)[C@H]CC6O))O))O InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15?,17-,18+,19-,20?,21?,23-,24?,25?,26-,27-,28-,29+/m1/s1 QITDIWRKOXBKAM-BJISRVMWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@H](OC)C IMPPAT3_PHYID003140 CID_19880 Peripalloside peripalloside|Peripalloside CID_19880 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1OC(C)[C@H](C(C1O)O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CCCC6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]OCC)[C@H]CC6O))O))O))))))))))O)))))))))O InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1 RAWRNCRYFFPACC-DETBBISXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](OC)C IMPPAT3_PHYID003141 CID_10574 Periplogenin periplogenin|Periplogenin CID_10574 CHEMBL460768 ZINC000004023037 B6808P7IY9 SCHEMBL1483841 MolPort-002-508-311 O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 QJPCKAJTLHDNCS-FBAXFMHRSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID003142 CID_49799055 Periplorhamnoside periplorhamnoside|Periplorhamnoside CID_49799055 CHEMBL1169855 ZINC000096900623 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC[C@][C@]6C)CC[C@@H]C6)O[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))O)))))))))O InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,22-,23+,24+,25+,26+,27+,28-,29-/m0/s1 RAWRNCRYFFPACC-CSOOXTHUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@H](C)OC IMPPAT3_PHYID003143 CID_23618277 Strophalloside strophalloside|Strophalloside CID_23618277 ZINC000255218657 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1 HULMNSIAKWANQO-ABOSTDGNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID003144 CID_42607769 Antiarone A antiarone a CID_42607769 CC(=CCc1c(O)cc2c(c1O)C(=O)C(=Cc1ccc(c(c1CC=C(C)C)O)O)O2)C CC=CCccO)cccc6O))C=O)C=Ccccccc6CC=CC)C)))))O))O))))))O5))))))))))C InChI=1S/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3 SFSKUBOZWLSXOU-UHFFFAOYSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC=C1OccC1=O IMPPAT3_PHYID003145 CID_42607770 Antiarone B antiarone b CID_42607770 CC(=CCc1c(C=C2Oc3c(C2=O)c(O)cc(c3)O)cc(c(c1O)O)CC=C(C)C)C CC=CCccC=COccC5=O))cO)ccc6)O)))))))))cccc6O))O))CC=CC)C))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3 DGOXJSOLPSTJOD-UHFFFAOYSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 CC=C(C)C;cC=C1OccC1=O;cO IMPPAT3_PHYID003146 CID_14777670 Antiarone C antiarone c CID_14777670 ZINC000034363843 COc1ccc(c(c1O)CC=C(C)C)/C=C/C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O COcccccc6O))CC=CC)C)))))/C=C/C=O)ccO)cccc6O))CC=CC)C)))))O InChI=1S/C26H30O6/c1-15(2)6-10-18-17(9-13-23(32-5)25(18)30)8-12-20(27)24-22(29)14-21(28)19(26(24)31)11-7-16(3)4/h6-9,12-14,28-31H,10-11H2,1-5H3/b12-8+ JIEHHEXNOZHGGL-XYOKQWHBSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;CC=C(C)C;c/C=C/C(c)=O IMPPAT3_PHYID003147 CID_42607616 Antiarone D antiarone d CID_42607616 ZINC000059773554 COc1c(O)ccc(c1CC=C(C)C)/C=C/C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O COccO)cccc6CC=CC)C)))))/C=C/C=O)ccO)cccc6O))CC=CC)C)))))O InChI=1S/C26H30O6/c1-15(2)6-10-18-17(9-13-21(28)26(18)32-5)8-12-20(27)24-23(30)14-22(29)19(25(24)31)11-7-16(3)4/h6-9,12-14,28-31H,10-11H2,1-5H3/b12-8+ AWQHQBODZIONFW-XYOKQWHBSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;CC=C(C)C;c/C=C/C(c)=O IMPPAT3_PHYID003148 CID_14777669 Antiarone E antiarone e CID_14777669 ZINC000034363842 COc1c(CC=C(C)C)cc(c(c1O)CC=C(C)C)/C=C/C(=O)c1c(O)cc(cc1O)O COccCC=CC)C))))cccc6O))CC=CC)C)))))/C=C/C=O)ccO)cccc6O)))O InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3/b11-9+ BTVGKIWEGFQOTG-PKNBQFBNSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID003149 CID_480767 Antiarone F antiarone f CID_480767 CHEMBL1733607 COc1ccc(c(c1OC)CC=C(C)C)C1CC(=O)c2c(O1)cc(cc2O)O COcccccc6OC)))CC=CC)C)))))CCC=O)ccO6)cccc6O)))O InChI=1S/C22H24O6/c1-12(2)5-6-15-14(7-8-18(26-3)22(15)27-4)19-11-17(25)21-16(24)9-13(23)10-20(21)28-19/h5,7-10,19,23-24H,6,11H2,1-4H3 AUNLUWJOQFJDDA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;CC=C(C)C;cC(=O)C;cO IMPPAT3_PHYID003150 CID_480772 Antiarone G antiarone g CID_480772 COc1c(O)ccc(c1CC=C(C)C)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O COccO)cccc6CC=CC)C)))))CCC=O)ccO6)cCC=CC)C))))ccc6O)))O InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-19(27)25(17)31-5)23-13-22(30)24-21(29)12-20(28)18(26(24)32-23)9-7-15(3)4/h6-7,10-12,23,27-29H,8-9,13H2,1-5H3 CINHWJPZQLFMBC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;CC=C(C)C;cC(=O)C IMPPAT3_PHYID003151 CID_480773 Antiarone H antiarone h CID_480773 COc1ccc(c(c1O)CC=C(C)C)C1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O COcccccc6O))CC=CC)C)))))CCC=O)ccO6)cccc6O))CC=CC)C)))))O InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-21(31-5)25(17)29)22-13-20(28)24-23(32-22)12-19(27)18(26(24)30)9-7-15(3)4/h6-7,10-12,22,27,29-30H,8-9,13H2,1-5H3 HHUBHYQGRICPOK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;CC=C(C)C;cC(=O)C IMPPAT3_PHYID003152 CID_480771 Antiarone I antiarone i CID_480771 CHEMBL1502450 COc1c(CC=C(C)C)cc(c(c1O)CC=C(C)C)C1CC(=O)c2c(O1)cc(cc2O)O COccCC=CC)C))))cccc6O))CC=CC)C)))))CCC=O)ccO6)cccc6O)))O InChI=1S/C26H30O6/c1-14(2)6-8-16-10-19(18(9-7-15(3)4)25(30)26(16)31-5)22-13-21(29)24-20(28)11-17(27)12-23(24)32-22/h6-7,10-12,22,27-28,30H,8-9,13H2,1-5H3 RYBGOKVPJPOMQW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;CC=C(C)C;cO;cC(=O)C IMPPAT3_PHYID003153 CID_42607617 Antiarone J antiarone j CID_42607617 ZINC000013461254 COc1c(CC=C(C)C)cc2c(c1O)C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C COccCC=CC)C))))cccc6O))C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C InChI=1S/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1 ZCVGLTYGHRXWLX-IEBWSBKVSA-N CC(CC1CCC2CCCCC21)C1CCCCC1 OC(CC1CCC2CCCCC21)C1CCCCC1 O=C(CC1CCc2ccccc21)c1ccccc1 cOC;CC=C(C)C;cO;cC(C)=O;CO IMPPAT3_PHYID003154 CID_42607618 Antiarone K antiarone k CID_42607618 ZINC000013900191 COc1c(OC)ccc2c1C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C COccOC))cccc6C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1 KYTOWOLLYORKTN-UKRRQHHQSA-N CC(CC1CCC2CCCCC21)C1CCCCC1 OC(CC1CCC2CCCCC21)C1CCCCC1 O=C(CC1CCc2ccccc21)c1ccccc1 cOC;cC(C)=O;cO;CO IMPPAT3_PHYID003155 CID_73204 Sigmoidin A sigmoidin a|Sigmoidin A CID_73204 CHEMBL229506 CHEBI:66482 ZINC000000689691 CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C CC=CCcccccc6O))O))CC=CC)C))))))[C@@H]CC=O)ccO6)cccc6O)))O))))))))))))C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 BVHLNRAYBCPKOY-NRFANRHFSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID003156 CID_133554351 (1R,4aR,6R,7S,7aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid linearoside CID_133554351 OC[C@@H]1O[C@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@H](C)[C@@H](C3)OC(=O)/C=C/c2ccc(cc2)O)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]O[C@H]OC=C[C@H][C@@H]6[C@H]C)[C@@H]C5)OC=O)/C=C/cccccc6))O)))))))))))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H30O12/c1-11-16(35-18(28)7-4-12-2-5-13(27)6-3-12)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(31)21(30)20(29)17(9-26)36-25/h2-7,10-11,14,16-17,19-22,24-27,29-31H,8-9H2,1H3,(H,32,33)/b7-4+/t11-,14+,16-,17+,19+,20+,21-,22+,24-,25-/m1/s1 OJAGBDHRHPCDLN-GQDYWIESSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;CO[C@H](O[C@@H]1CCC(C(=O)O)=CO1)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID003157 CID_44576122 Antidesmanol antidesmanol CID_44576122 CHEMBL490572 ZINC000040949839 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C)O)C O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C))O))))C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m0/s1 GGDFIZOYFMCDQU-UQZBYOGLSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID003158 CID_12302400 Canophyllal canophyllal|canophyllal CID_12302400 CHEBI:132345 ZINC000238732770 O=C[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C O=C[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)[C@@H]6C))))))C))))))C))))C)C InChI=1S/C30H48O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h19-20,22-24H,8-18H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 ONRNCDHSZVITNY-TWWFCBCGSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC=O;CC(=O)C IMPPAT3_PHYID003159 CID_7330581 Canophyllol canophyllol CID_7330581 CHEMBL483012 ZINC000004104812 SCHEMBL4413819 OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C OC[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)[C@@H]6C))))))C))))))C))))C)C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 YPWQSKQSNNTXOL-TWWFCBCGSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID003160 CID_441765 Malvidin-3,5-diglucoside malvidin-3,5-diglucoside|Malvidin-3,5-diglucoside|malvin|Malvin|malvidin-3,5-diglucoside|malvidin 3,5-diglucoside|malvin(malvidin 3,5-diglucoside)|malvidin and its 3,5-diglucoside CID_441765 CHEBI:75030 ZINC000004097752 SCHEMBL6139200 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccOC))ccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 CILLXFBAACIQNS-BTXJZROQSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID003161 CID_441772 Pelargonin pelargonidin diglycoside|pelargonin|Pelargonin CID_441772 CHEBI:133365 ZINC000004097757 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 SLCKJKWFULXZBD-ZOTFFYTFSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID003162 CID_5281220 Aureusidin aureusidin|aureusidin CID_5281220 CHEMBL593229 CHEBI:18149 ZINC000000897612 SCHEMBL4408442 Oc1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O OcccO/C=C\cccccc6)O))O))))))/C=O)c5cc9)O InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- WBEFUVAYFSOUEA-PQMHYQBVSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 cO;c/C=C1\OccC1=O IMPPAT3_PHYID003163 CID_5488307 Luteolin-7-glucuronide luteolin-7-glucuronide CID_5488307 SCHEMBL1536002 OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]OCOcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1 VSUOKLTVXQRUSG-DAZJWRSOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID003164 CID_588916 4-Methyl-2,6-naphthyridine 4-methyl-2,6-naphthyridine CID_588916 SCHEMBL10200876 Cc1cncc2c1cncc2 Cccnccc6cncc6 InChI=1S/C9H8N2/c1-7-4-11-5-8-2-3-10-6-9(7)8/h2-6H,1H3 LLWZYICPFDZZOG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CC2CNCCC2CN1 c1cc2cnccc2cn1 cnc IMPPAT3_PHYID003165 CID_6657 2-Aminobutyric acid aminobutyric acid|aminobutyric acid|alpha-aminobutyric acid|2-aminobutyric acid CID_6657 CHEMBL55242 CHEBI:35621 8306QPJ19P SCHEMBL23958 MolPort-001-771-110 CCC(C(=O)O)N CCCC=O)O))N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N CC(=O)O;CN IMPPAT3_PHYID003166 CID_442418 Antirrhinoside antirrhinoside CID_442418 CHEMBL364464 CHEBI:2765 ZINC000008234297 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O[C@H]3[C@H]6O))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 UBAIOTDKPLIEDD-RNCITLLOSA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C IMPPAT3_PHYID003167 CID_89275 3-Methyldotriacontane 3-methyldotriacontane CID_89275 SCHEMBL5299685 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C33H68/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(3)5-2/h33H,4-32H2,1-3H3 YXJZLSDRPAJSLL-UHFFFAOYSA-N IMPPAT3_PHYID003168 CID_23724744 Chalconaringenin 4'-glucoside 4-o-beta-d-glucopyranoside-chalconaringenin CID_23724744 CHEBI:66906 ZINC000030730733 OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)O))C=O)/C=C/cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1 ZYUSTWOCCKABCY-JSYAWONVSA-N CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID003169 CID_44257817 Apigenin 7,4'-diglucuronide 4,7-di-o-beta-d-glucuronoside-4,5,7-trihydroxyflavone CID_44257817 OC(=O)C1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O OC=O)CO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@@H]C=O)O))[C@H]CC6O))O))O))))))))))))))))))CC[C@@H]6O))O))O InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16?,17?,18-,19-,20?,21?,22?,23+,26+,27+/m0/s1 QBUOTXXACHDTNW-PSXJXOKRSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;c=O;coc;cO;CO IMPPAT3_PHYID003170 CID_14630703 Chrysoeriol glucuronide 7-o-beta-d-glucuronoside-4,5,7-trihydroxy-3-methoxyflavone|chrysoeriol 7-glucuronide CID_14630703 CHEBI:176367 ZINC000059734524 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O))))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 VLYLVFHVHHGXHX-SXFAUFNYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC;cO;c=O;coc;cO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID003171 CID_42607765 Aureusin aureusin CID_42607765 OCC1O[C@@H](Oc2cc3OC(=Cc4ccc(c(c4)O)O)C(=O)c3c(c2)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC=Ccccccc6)O))O))))))C=O)c5cc9)O))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/t15?,18-,19+,20?,21-/m1/s1 AMJCTDBATIKENQ-VVWFOWEGSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cC=C1OccC1=O;cO IMPPAT3_PHYID003172 CID_14132342 4-Hydroxybenzoyl glucose 4-hydroxybenzoyl-glucose|beta-d-1-(4-hydroxybenzoyl)glucose CID_14132342 CHEMBL482044 CHEBI:145301 ZINC000013507869 OC[C@H]1O[C@@H](OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)cccccc6))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 XWTGDGASXRARSP-HMUNZLOLSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cO IMPPAT3_PHYID003173 CID_42607774 Bracteatin 6-glucoside bracteatin 6-glucoside CID_42607774 OCC1O[C@@H](Oc2cc3OC(=Cc4cc(O)c(c(c4)O)O)C(=O)c3c(c2)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC=CcccO)ccc6)O))O))))))C=O)c5cc9)O))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/t14?,18-,19+,20?,21-/m1/s1 SFXSFWVZPKEDPA-YHYCZKRCSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cC=C1OccC1=O;cO IMPPAT3_PHYID003174 CID_101297623 [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate aphanamixin|aphanamixin CID_101297623 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H]1C[C@@H](O[C@@H]1O)[C@H]1OC1(C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@H]5[C@@H]C[C@@H]O[C@@H]5O)))[C@H]OC3C)C)))))))))))C)))))))))C InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25-,26+,27-,30+,31-,32+/m0/s1 LZXAHLRMHMCWBP-AATQOXDYSA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21 C1=C2C(CCC3C2CCC3C2COC(C3CO3)C2)C2CCCCC2C1 CC1(C)O[C@@H]1C;CC(=O)OC;CC=C(C)C;CO[C@H](O)C IMPPAT3_PHYID003175 CID_21600055 Rohituka 3 rohituka 3|rohituka 3 CID_21600055 CCC(C(C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](CC2=O)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C CCCCC=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]CC5=O)))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19-,21-,24+,25?,26+,27-,29+,30+,31+,32+/m0/s1 WQTDOKKJTKGBTA-ZLFFAQKUSA-N CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CC(C)C3C(C)C12 CC1C2C(O)CC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21 C=C1C2C(=O)CC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12 COC(=O)C;CC(=O)OC;COC;CO;C=C(C)C;CC(=O)C;coc IMPPAT3_PHYID003176 CID_102588511 Rohituka 5 rohituka 5|Rohituka 5 CID_102588511 CC[C@H]([C@H](C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](C[C@@H]2OC(=O)C)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C CC[C@H][C@H]C=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]C[C@@H]5OC=O)C)))))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23+,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1 ZRHARBKDIUSDGP-FNMCWEONSA-N CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12 CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21 C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12 COC(=O)C;COC(C)=O;CC(=O)OC;COC;CO;C=C(C)C;coc IMPPAT3_PHYID003177 CID_102075001 Rohituka 6 rohituka 6|Rohituka 6 CID_102075001 COC(=O)C[C@@H]1[C@@](C)(COC(=O)C)OC(=O)C[C@H]2[C@]1(C)[C@@H]1[C@@H](O2)C(OC(=O)CC(C)C)[C@@]2([C@](C1=C)(O)[C@@H](OC(=O)C)C[C@H]2c1ccoc1)C COC=O)C[C@@H][C@@]C)COC=O)C))))OC=O)C[C@H][C@]7C)[C@@H][C@@H]O5)COC=O)CCC)C)))))[C@@][C@]C6=C))O)[C@@H]OC=O)C)))C[C@H]5cccoc5)))))))))C InChI=1S/C36H48O13/c1-18(2)12-28(40)48-32-31-30(19(3)36(42)26(46-21(5)38)13-23(35(32,36)8)22-10-11-44-16-22)34(7)24(14-27(39)43-9)33(6,17-45-20(4)37)49-29(41)15-25(34)47-31/h10-11,16,18,23-26,30-32,42H,3,12-15,17H2,1-2,4-9H3/t23-,24+,25-,26-,30-,31+,32?,33+,34+,35+,36+/m0/s1 GUXVBUWQHNKOBR-FUGWJUGKSA-N CC1CCCC2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12 CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OCCC3C21 C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OCCC3C12 COC(C)=O;CC(=O)OC;COC;C=C(C)C;CO;coc IMPPAT3_PHYID003178 CID_102274900 [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate rohituka 7|rohituka 7 CID_102274900 O=CO[C@H]1[C@H](OC(=O)C(C(CC)C)O)[C@@]2(C)[C@@H](C[C@@H]([C@@]2(C(=C)[C@H]1[C@@]1(C)C=CC(=O)O[C@]2([C@@H]1CC(=O)OC2)C)O)OC(=O)C)c1ccoc1 O=CO[C@H][C@H]OC=O)CCCC))C))O))))[C@@]C)[C@@H]C[C@@H][C@@]5C=C)[C@H]9[C@@]C)C=CC=O)O[C@][C@@H]7CC=O)OC6)))))C)))))))))O))OC=O)C)))))cccoc5 InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18?,22-,23+,24-,27+,28?,29+,30-,32-,33+,34+,35+/m0/s1 ZZPUDABJUQWRTM-KIROYGDFSA-N CC1CCC(C2CCC3C(C4CCCC4)CCC3C2C)C2CC(C)CCC2C1 CC1C2CCC(C3CCOC3)C2CCC1C1CCC(O)OC2COC(O)CC21 C=C1C(C2C=CC(=O)OC3COC(=O)CC32)CCC2C1CCC2c1ccoc1 COC=O;CC(=O)OC;CO;C=C(C)C;CC=CC(=O)OC;COC(=O)C;coc IMPPAT3_PHYID003179 CID_101835632 [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate rohitukin CID_101835632 O=CO[C@H]1[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H](CC(=O)[C@@]2(C(=C)[C@H]1[C@@]1(C)[C@@H](OC(=O)C)CC(=O)O[C@]2([C@@H]1CC(=O)OC2)C)O)c1ccoc1 O=CO[C@H][C@H]OC=O)CCC)C)))))[C@@]C)[C@@H]CC=O)[C@@]5C=C)[C@H]9[C@@]C)[C@@H]OC=O)C)))CC=O)O[C@][C@@H]7CC=O)OC6)))))C)))))))))O))))cccoc5 InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3/t21-,22-,24-,28+,29+,30-,31+,32+,33+,34+/m0/s1 BGIQNWKPRGQOMD-UVCADLPSSA-N CC1CCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)C2CC(C)CCC2C1 CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC(O)C12 C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C1C(=O)CC2c1ccoc1 COC=O;CC(=O)OC;CC(=O)C;C=C(C)C;COC(=O)C;CO;coc IMPPAT3_PHYID003180 CID_13422573 Rohitukine rohitukine|Rohitukine CID_13422573 CHEMBL1077604 CHEBI:156498 SCHEMBL23718142 CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(C)cc2=O)O CNCC[C@@H][C@@H]C6)O))ccO)cccc6ocC)cc6=O)))))))O InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1 MOCVYVBNJQIVOV-TVQRCGJNSA-N CC1CCCC2C1CCCC2C1CCCCC1 OC1CCOC2C1CCCC2C1CCNCC1 O=c1ccoc2c(C3CCNCC3)cccc12 CN(C)C;CO;cO;coc;c=O IMPPAT3_PHYID003181 CID_155365 Polystachin polystachin|Polystachin CID_155365 ZINC000014677104 COc1cc2OC[C@H](c2c2c1c(=O)cc(o2)c1ccccc1)[C@H](C(OC(=O)C)(C)C)OC(=O)C COcccOC[C@H]c5cc9c=O)cco6)cccccc6))))))))))))[C@H]COC=O)C)))C)C))OC=O)C InChI=1S/C26H26O8/c1-14(27)32-25(26(3,4)34-15(2)28)17-13-31-21-12-20(30-5)23-18(29)11-19(33-24(23)22(17)21)16-9-7-6-8-10-16/h6-12,17,25H,13H2,1-5H3/t17-,25-/m1/s1 IOELSRBWPWTRTK-CRICUBBOSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC3 CC(=O)OC;cOC;c=O;coc;COC(C)=O IMPPAT3_PHYID003182 CID_578929 alpha-Panasinsene alpha-panasinsene|panasinsene,alpha-|α-panasinsene|(-)-α-panasinsen|(−)-α-panasinsen|α- panasinsene CID_578929 CC1=CCCC2(C31CC(C3CC2)(C)C)C CC=CCCCC6CCC4CC7)))C)C))))C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3 WHXUZXDWQKUIJL-UHFFFAOYSA-N C1CCC23CCC2CCC3C1 C1CCC23CCC2CCC3C1 C1=CC23CCC2CCC3CC1 CC=C(C)C IMPPAT3_PHYID003183 CID_5281365 Geranylgeraniol geranyl geraniol|geranylgeraniol|Geranyl geraniol|Geranylgeraniol|trans-gernylgeraniol|Geranylgeraniol CID_5281365 CHEMBL478589 CHEBI:46762 ZINC000001531391 AIA02AJA3A SCHEMBL19228636 MolPort-003-665-772 OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C OC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ OJISWRZIEWCUBN-QIRCYJPOSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID003184 CID_71436691 Aphanamixinin aphanamixinin|aphanamixinin CID_71436691 COC(=O)CC1C(C)(CCC(=O)C1(C)C)C1CCC2(C3(C1=C)OC3C(=O)OC2c1cocc1)C COC=O)CCCC)CCC=O)C6C)C)))))CCCCCC6=C))OC3C=O)OC7ccocc5)))))))))))C InChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h9,12,14,17-18,21-22H,1,7-8,10-11,13H2,2-6H3 QDXFMTXPTVLUPN-UHFFFAOYSA-N CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2C)CC1 CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3)OC(O)C3OC123 C=C1C(C2CCC(=O)CC2)CCC2C(c3ccoc3)OC(=O)C3OC132 COC(C)=O;CC(=O)C;C=C(C)C12CCOC(=O)C1O2;coc IMPPAT3_PHYID003185 CID_6736 3-Methylindole 3-methylindole|skatole CID_6736 CHEMBL1329793 CHEBI:9171 ZINC000000897468 9W945B5H7R SCHEMBL5396 MolPort-001-759-337 Cc1c[nH]c2c1cccc2 Ccc[nH]cc5cccc6 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 ZFRKQXVRDFCRJG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c IMPPAT3_PHYID003186 CID_44146779 Rutaretin rutaretin|Rutaretin CID_44146779 ZINC000014689152 MolPort-039-338-286 O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C O=ccccco6)cO)ccc6)C[C@H]O5)CO)C)C InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1 FVFQELHSZVFPDZ-VIFPVBQESA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;coc;cO;cOC;CO IMPPAT3_PHYID003187 CID_85982833 Apigravin apigravin CID_85982833 CHEBI:174409 ZINC000015115002 HGO0093557 COc1c(O)c(CC=C(C)C)cc2c1oc(=O)cc2 COccO)cCC=CC)C))))ccc6oc=O)cc6 InChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3 NYTURSQQJRVHPG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID003188 CID_131752524 Apiumoside apiumoside CID_131752524 CHEBI:172744 O=C(OCC1OC(OC(C2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)C(C(C1O)O)O)/C=C/c1ccc(cc1)O O=COCCOCOCCCccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))CCC6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+ PUPQENMYBCRTJC-WEVVVXLNSA-N CC(CCC1CCCCC1)CCC1CCCC(CCC2CC3CC4CCC(C)CC4CC3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OCC2CC3CC4CCC(O)OC4CC3O2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OCC2Cc3cc4ccc(=O)oc4cc3O2)O1 c/C=C/C(=O)OC;COC(OC)C;cO;cOC;c=O;coc;CO IMPPAT3_PHYID003189 CID_73989751 Celereoside celereoside|celeroside CID_73989751 CHEBI:176056 OCC1OC(OC(C2Oc3c(C2)c(O)c2c(c3)oc(=O)cc2)(C)C)C(C(C1O)O)O OCCOCOCCOccC5)cO)ccc6)oc=O)cc6)))))))))))C)C)))CCC6O))O))O InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3 JMWIRXQFQXREAB-UHFFFAOYSA-N CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1 OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1 O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3 CO;COC(OC)C;cOC;cO;coc;c=O IMPPAT3_PHYID003190 CID_156431 Celerin celerin CID_156431 CHEBI:172503 ZINC000005355904 G99WVK4E7Y C=CC(c1cc(OC)c(c2c1ccc(=O)o2)O)(C)C C=CCcccOC))ccc6ccc=O)o6))))))O)))))C)C InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3 KATNIMBVOAPAGX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C=CC;cOC;c=O;coc;cO IMPPAT3_PHYID003191 CID_5320318 Osthenol osthenol|Osthenol CID_5320318 CHEMBL350475 CHEBI:81485 ZINC000001618130 7X6RF2708X SCHEMBL51013 MolPort-001-740-399 CC(=CCc1c(O)ccc2c1oc(=O)cc2)C CC=CCccO)cccc6oc=O)cc6))))))))))))C InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 RAKJVIPCCGXHHS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID003192 CID_5280531 Vitamin A palmitate retinol palmitate|vitamin a palmitate CID_5280531 CHEMBL1675 CHEBI:17616 ZINC000008214494 1D1K0N0VVC SCHEMBL41649 MolPort-003-666-488 CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C CCCCCCCCCCCCCCCC=O)OC/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ VYGQUTWHTHXGQB-FFHKNEKCSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C IMPPAT3_PHYID003193 CID_5284607 Phytonadione phylloquinone (vitamin k1)|vitamin k1|phylloquinone CID_5284607 CHEMBL1550 CHEBI:18067 ZINC000003831332 S5Z3U87QHF SCHEMBL3882 MolPort-003-666-819 C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC/C=C/CC=CC)C=O)ccC6=O))cccc6)))))))))))/C InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 MBWXNTAXLNYFJB-NKFFZRIASA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 C/C=C(/C)C;CC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID003194 CID_8064 1,4-Butanediol butane-1,4-diol|1,4-butanediol CID_8064 CHEMBL171623 CHEBI:41189 ZINC000001599375 7XOO2LE6G3 SCHEMBL15086 OCCCCO OCCCCO InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 WERYXYBDKMZEQL-UHFFFAOYSA-N CO IMPPAT3_PHYID003195 CID_54681543 (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium choline ascorbate CID_54681543 [O-]C[C@@H](C1OC(=O)C(=C1O)O)O.OCC[N+](C)(C)C [O-]C[C@@H]COC=O)C=C5O))O)))))O.OCC[N+]C)C)C InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1 FSJVVVCZSRCTBM-HXPAKLQESA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 C[O-];O=C1OCC(O)=C1O;CO;C[N+](C)(C)C IMPPAT3_PHYID003196 CID_73755142 Lysophosphatidylethanolamine lysophosphatidylethanolamine|Lysophosphatidylethanolamine|iysophosphatidyl ethanolamine CID_73755142 [O-]P(=O)(OCCN)OC[C@@H](COC(=O)C)O [O-]P=O)OCCN))))OC[C@@H]COC=O)C))))O InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p-1/t7-/m1/s1 CWRILEGKIAOYKP-SSDOTTSWSA-M COP(=O)([O-])OC;CN;COC(C)=O;CO IMPPAT3_PHYID003197 CID_20453786 1-Pentylcyclohexa-1,3-diene pentylcyclohexadiene|Pentylcyclohexadiene CID_20453786 SCHEMBL14943805 CCCCCC1=CC=CCC1 CCCCCC=CC=CCC6 InChI=1S/C11H18/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6,9H,2-3,5,7-8,10H2,1H3 TWGRYUWSJLSKAL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=CCC1 IMPPAT3_PHYID003198 CID_5315768 Celereoin celereoin CID_5315768 CHEBI:174450 O=c1ccc2c(o1)cc1c(c2O)CC(O1)C(O)(C)C O=ccccco6)cccc6O))CCO5)CO)C)C InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3 WCBFKVBQHXJRCX-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;coc;cO;cOC;CO IMPPAT3_PHYID003199 CID_607309 7-Methoxy-2H-1,3-benzodioxole-5-carboxylic acid me ether-3-hydroxy-4,5-methylenedioxybenzoic acid|myristicic acid CID_607309 CHEBI:173960 ZINC000014489944 SCHEMBL4938172 MolPort-005-306-836 COc1cc(cc2c1OCO2)C(=O)O COcccccc6OCO5))))))C=O)O InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11) AOHAPDDBNAPPIN-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cOC;c1cOCO1;cC(=O)O IMPPAT3_PHYID003200 CID_138508 4,5-Octanedione octane-4,5-dione CID_138508 CHEMBL1812854 ZINC000001602517 9OCI30QIY0 SCHEMBL108642 CCCC(=O)C(=O)CCC CCCC=O)C=O)CCC InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3 XYZAPOXYXNIBEU-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID003201 CID_68229 Seselin seselin|seselin|Seselin|Seselin CID_68229 CHEMBL71358 CHEBI:69040 ZINC000000265504 5634E8957P SCHEMBL8993385 MolPort-000-881-050 CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1 CCC)C=CccO6)cccc6oc=O)cc6 InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 QUVCQYQEIOLHFZ-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)C=CCO3 cC=CC;cOC;coc;c=O IMPPAT3_PHYID003202 CID_121008846 3-Hydroxybutyl-4,5-dihydrophthalide 3-isobutlidene-3-(a)-4-dihydrophthalide CID_121008846 OCCCCC1OC(=O)C2=C1CCC=C2 OCCCCCOC=O)C=C5CCC=C6 InChI=1S/C12H16O3/c13-8-4-3-7-11-9-5-1-2-6-10(9)12(14)15-11/h2,6,11,13H,1,3-5,7-8H2 SJBAIKSSHSWSJN-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2=C1C=CCC2 CO;O=C1OCC2=C1C=CCC2 IMPPAT3_PHYID003203 CID_12367055 (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone 3-butylhexahydrophthalide CID_12367055 CHEBI:172047 SCHEMBL1279424 CCCCC1OC(=O)C2C1CCCC2 CCCCCOC=O)CC5CCCC6 InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3 TZRMFZSOOVBPPN-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2CCCCC12 COC(=O)C IMPPAT3_PHYID003204 CID_26305 Nodakenetin (-)-marmesin|nodakenetin CID_26305 CHEMBL1464240 CHEBI:132623 ZINC000000051923 PKL4EW8LPQ MolPort-002-531-561 O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C O=ccccco6)cccc6)C[C@@H]O5)CO)C)C InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 FWYSBEAFFPBAQU-GFCCVEGCSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;cOC;coc;CO IMPPAT3_PHYID003205 CID_520440 P-Menth-1-en-9-al 1-p-menthene-9-al|p-Menth-1-en-9-al|1-p-menthen-9-al|p -menth-1-en-9-al|P-Menth-1-en-9-al CID_520440 CHEBI:87568 25OS1Y59MM SCHEMBL998020 O=CC(C1CCC(=CC1)C)C O=CCCCCC=CC6))C)))))C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3 UMEJBWOWZDRULR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID003206 CID_6436620 (E)-3-(2-Methylpropylidene)-1(3H)-isobenzofuranone 3-isobutylidene-phthalide CID_6436620 CHEBI:172087 CC(/C=C\1/OC(=O)c2c1cccc2)C CC/C=C/OC=O)cc/5cccc6))))))))))C InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+ LYSNVWBBICAAMS-YRNVUSSQSA-N CC1CC(C)C2CCCCC12 CC1OC(O)C2CCCCC12 C=C1OC(=O)c2ccccc21 C/C=C1\ccC(=O)O1 IMPPAT3_PHYID003207 CID_21550353 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxychromen-4-one graveobioside b CID_21550353 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OCC2(O)CO)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OCC5O)CO)))))OcccO)ccc6)occc6=O)))cccccc6)O))O))))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(35)24(40-18)41-23-25(37-9-26(23,36)8-28)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21-,22-,23+,24+,25+,26?/m1/s1 QQRQQTAVILSCDC-LYCYVPRTSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCC3OC3CCCCO3)ccc12 CO;cO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID003208 CID_5282755 7Z-octadecenoic acid 7-octadecenoic acid|7-octadecenoic|7-octadecenoic acid CID_5282755 CHEBI:170099 SCHEMBL2573878 CCCCCCCCCC/C=C\CCCCCC(=O)O CCCCCCCCCC/C=C\CCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11- RVUCYJXFCAVHNC-QXMHVHEDSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID003209 CID_12367058 Sedanonic acid sedanonic acid CID_12367058 CHEBI:142275 CCCCC(=O)C1CCCC=C1C(=O)O CCCCC=O)CCCCC=C6C=O)O InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15) PHVSWPDOXIQPTN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C(=O)O)C IMPPAT3_PHYID003210 CID_13704003 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one 7,8-methylene ether-7,8-dihydroxy-2h-benzopyran-2-one CID_13704003 CHEMBL611651 CHEBI:173903 ZINC000013481657 SCHEMBL6778388 O=c1ccc2c(o1)c1OCOc1cc2 O=ccccco6)cOCOc5cc9 InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2 OZRUEXJYRHKIJC-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCOC3C2O1 O=c1ccc2ccc3c(c2o1)OCO3 c=O;coc;c1cOCO1 IMPPAT3_PHYID003211 CID_120700 Allitol d-allitol CID_120700 ZINC000017836367 B3F996O6JU SCHEMBL15545455 MolPort-019-999-274 OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O OC[C@H][C@H][C@H][C@H]CO))O))O))O))O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ FBPFZTCFMRRESA-FBXFSONDSA-N CO IMPPAT3_PHYID003212 CID_5318565 Isofraxidin 7-hydroxy-6,8-dimethoxycoumarin|isofraxidin|Isofraxidin|fraxidin, iso|iso-fraxidin CID_5318565 CHEMBL451518 CHEBI:81121 ZINC000001573299 304915F056 SCHEMBL3924718 MolPort-000-882-100 COc1c(O)c(OC)cc2c1oc(=O)cc2 COccO)cOC))ccc6oc=O)cc6 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 HOEVRHHMDJKUMZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;coc;c=O IMPPAT3_PHYID003213 CID_161413 Lunularic acid lunularic acid CID_161413 CHEMBL240495 CHEBI:6567 ZINC000000899156 9ZQ3FYV21C SCHEMBL574679 MolPort-044-649-422 Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O Occcccc6))CCcccccc6C=O)O)))O InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19) GFSQDOUEUWXRSL-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cO;cC(=O)O IMPPAT3_PHYID003214 CID_181511 Lunularin lunularin CID_181511 CHEMBL445252 CHEBI:6568 ZINC000000899157 SCHEMBL717118 MolPort-046-069-301 Oc1ccc(cc1)CCc1cccc(c1)O Occcccc6))CCcccccc6)O InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 ILEYXPCRQKRNIJ-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cO IMPPAT3_PHYID003215 CID_16441 Perillaldehyde perillaldehyde|perilla aldehyde|perilla aldehyde|perillyl aldehyde|perillylaldehyde|Perillaldehyde CID_16441 CHEMBL469537 CHEBI:15421 6EQL0XA86G SCHEMBL221797 O=CC1=CCC(CC1)C(=C)C O=CC=CCCCC6))C=C)C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 RUMOYJJNUMEFDD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C=O)C;C=C(C)C IMPPAT3_PHYID003216 CID_3108 Dipyridamole prandiol CID_3108 CHEMBL932 CHEBI:4653 ZINC000000643046 64ALC7F90C SCHEMBL16119 MolPort-001-792-504 OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO OCCNcncNCCCCC6))))))ccn6)cncn6)NCCO)))CCO))))))NCCCCC6))))))))))))CCO InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 IZEKFCXSFNUWAM-UHFFFAOYSA-N C1CCC(C2CCCC3C(C4CCCCC4)CCCC23)CC1 C1CCN(C2NCNC3C2NCNC3N2CCCCC2)CC1 c1nc(N2CCCCC2)c2ncnc(N3CCCCC3)c2n1 CO;cN(C)C;cnc IMPPAT3_PHYID003217 CID_108104 Sphondin sphondin|Sphondin CID_108104 CHEMBL1452868 CHEBI:81486 ZINC000003197732 SCHEMBL9794931 MolPort-000-882-157 COc1cc2ccc(=O)oc2c2c1occ2 COcccccc=O)oc6cc%10occ5 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 DLCJNIBLOSKIQW-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 c=O;cOC;coc IMPPAT3_PHYID003218 CID_5363221 10-Tetradecen-1-ol, acetate, (Z)- z-10-tetradecen-1-ol acetate CID_5363221 ZINC000033839657 SCHEMBL831712 CCC/C=C\CCCCCCCCCOC(=O)C CCC/C=C\CCCCCCCCCOC=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3/b6-5- LAXUVNVWTBEWKE-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID003219 CID_5280569 Daphnetin 78-dihydroxycoumarin|daphnetin|daphnetin|Daphnetin|7,8-dihydroxycoumarin CID_5280569 CHEMBL244948 CHEBI:17313 ZINC000000057753 XC84571RD2 SCHEMBL128212 MolPort-000-881-189 O=c1ccc2c(o1)c(O)c(cc2)O O=ccccco6)cO)ccc6))O InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H ATEFPOUAMCWAQS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;cO;coc IMPPAT3_PHYID003220 CID_24847856 Galactoarabinan arabinogalactan|Arabino-galactan|arabino-galactan|arabinogalactam|arabinogalactan CID_24847856 COC1C(O)C(COC2OCC(C(C2O)OC)O)OC(C1O)OC1C(O)C(C)OC(C1O)CO COCCO)CCOCOCCCC6O))OC)))O)))))))OCC6O))OCCO)CC)OCC6O))CO InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3 SATHPVQTSSUFFW-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCOCC3)O2)OC1 C1CCC(OCC2CCCC(OC3CCOCC3)O2)OC1 COC;CO;COC(C)OC;COC(OC)C IMPPAT3_PHYID003221 CID_5585 Trioxsalen trioxsalen|trimethylpsoralen CID_5585 CHEMBL1475 CHEBI:28329 ZINC000000002226 Y6UY8OV51T SCHEMBL1252 MolPort-001-740-054 Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1 Ccccco5)cC)ccc6)cC)cc=O)o6 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 FMHHVULEAZTJMA-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 coc;c=O IMPPAT3_PHYID003222 CID_101289698 Agarol agarol|agarol CID_101289698 ZINC000238767708 CC([C@H]1CC(=O)c2c3[C@@H]1C[C@H](C)[C@@H](c3oc2)O)C CC[C@H]CC=O)cc[C@@H]6C[C@H]C)[C@@H]c6oc9)))O))))))))))C InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3/t8-,9+,10+,14-/m0/s1 VIULXZNWHKRQPB-KSQLKPTDSA-N CC1CCC2CCCC3CCC1C23 OC1CCC2CCCC3OCC1C23 O=C1CCC2CCCc3occ1c32 CO;cC(=O)C;coc IMPPAT3_PHYID003223 CID_13965876 Clemiscosin D aquillochin|cleomiscosin d CID_13965876 CHEMBL256915 ZINC000013400465 SCHEMBL10098437 OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3 OC[C@@H]OccOC))cccc6O[C@H]%10cccOC))ccc6)OC)))O))))))))oc=O)cc6 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1 IXSZNNRKGDOXQI-YJBOKZPZSA-N CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1 OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1 O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3 CO;cOC;cO;coc;c=O IMPPAT3_PHYID003224 CID_156117 3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)- gmelofuran|gmelofuran-a furanosesquiterpenoid|hibiscone c|Gmelofuran CID_156117 ZINC000006066719 CC([C@H]1CC(=O)c2c3[C@@H]1C[C@H](C)C(=O)c3oc2)C CC[C@H]CC=O)cc[C@@H]6C[C@H]C)C=O)c6oc9))))))))))))C InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1 ITOFWMRNIIFZKF-IVZWLZJFSA-N CC1CCC2CCC(C)C3CCC1C23 OC1CCC2CCC(O)C3OCC1C23 O=C1CCC2CCC(=O)c3occ1c32 cC(=O)C;coc IMPPAT3_PHYID003225 CID_21675005 Agarospirol agarospirol|agarospirol|Agarospirol|agarospirols|agarospirols|Agarospirol CID_21675005 CHEBI:167410 ZINC000014714071 C[C@@H]1CCC=C([C@]21CC[C@H](C2)C(O)(C)C)C C[C@@H]CCC=C[C@@]6CC[C@H]C5)CO)C)C))))))C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m1/s1 ICWHTQRTTHCUHW-NFAWXSAZSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(CCC1)CCCC2 CC=C(C)C;CO IMPPAT3_PHYID003226 CID_10878761 Hinesol hinesol|Hinesol|hinesol|(-)-Hinesol CID_10878761 CHEMBL505813 CHEBI:80833 C[C@H]1CCC=C([C@@]21CC[C@H](C2)C(O)(C)C)C C[C@H]CCC=C[C@]6CC[C@H]C5)CO)C)C))))))C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1 ICWHTQRTTHCUHW-GZBFAFLISA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(CCC1)CCCC2 CC=C(C)C;CO IMPPAT3_PHYID003227 CID_73950881 Jinkohol jinkohol CID_73950881 ZINC000033950732 C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)[C@](C2(C)C)(C)O C[C@H]CC[C@H][C@]5CC[C@H]C5)[C@]C7C)C))C)O InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)14(4,16)11-7-8-15(10,12)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m0/s1 IJVXAOHQRPSJDV-HPYVJYLESA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 CO IMPPAT3_PHYID003228 CID_13606036 Agarotetrol (5S,6R,7S,8R)-2-(2-phenylethyl)-5e', 6e,7e, 8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone (agarotetrol)|(5s,6r,7s,8r)-2-(2-phenylethyl)-5e', 6e,7e, 8e'-tetrahydroxy-5,6,7,8-tetrahydrochromone (agarotetrol)|agarotetrol CID_13606036 MolPort-044-754-076 O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1 O[C@@H][C@H]O)[C@@H]O)cc[C@H]6O))occc6=O)))CCcccccc6 InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1 CWMIROLCTHMEEO-JJXSEGSLSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2c1CCCC2 CO;coc;c=O IMPPAT3_PHYID003229 CID_101637393 1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene (2r,4as)4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene CID_101637393 CC(=C)[C@@H]1CC[C@]2(C(=CCCC2)C1)C CC=C)[C@@H]CC[C@]C=CCCC6))))C6))C InChI=1S/C14H22/c1-11(2)12-7-9-14(3)8-5-4-6-13(14)10-12/h6,12H,1,4-5,7-10H2,2-3H3/t12-,14+/m1/s1 NRAQHNWGSYHACF-OCCSQVGLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID003230 CID_185208 2-(4-Methoxyphenethyl)chromone 9-hydroxyselina-4,11-dien-14-oic acid (x) CID_185208 CHEMBL4468180 CHEBI:969 ZINC000000897513 SCHEMBL8590733 COc1ccc(cc1)CCc1cc(=O)c2c(o1)cccc2 COcccccc6))CCccc=O)cco6)cccc6 InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3 ZQBJPQZBIGVILA-UHFFFAOYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2ccccc12 coc;cOC;c=O IMPPAT3_PHYID003231 CID_1032 Propionic acid propionic acid|propanoic acid|propanoic acid* CID_1032 CHEMBL14021 CHEBI:30768 ZINC000006050663 JHU490RVYR SCHEMBL290 MolPort-000-871-576 CCC(=O)O CCC=O)O InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) XBDQKXXYIPTUBI-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003232 CID_62453 4-Vinylphenol 4-vinyl-phenol|4-vinylphenol|p-vinylphenol|4-vinylphenol|4-vinylphenol|phenol, 4-vinyl|vinylphenol,p- CID_62453 CHEMBL349881 CHEBI:1883 ZINC000000895826 OA7V1SM8YL SCHEMBL59328 MolPort-001-793-749 C=Cc1ccc(cc1)O C=Ccccccc6))O InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 FUGYGGDSWSUORM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC=C IMPPAT3_PHYID003233 CHEMSPIDER_4478361 Nor-ketoagarofuran nor-ketoagarofuran O=C1CCCC2([C@@]31C[C@H](C(O3)(C)C)CC2)C O=CCCCC[C@]6C[C@H]CO5)C)C))CC6)))))C InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13?,14+/m1/s1 GZGANJGCMJYOEK-QQMGMQKYSA-N CC1CCCC2CCC3CCC12C3 OC1CCCC2CCC3COC12C3 O=C1CCCC2CCC3COC12C3 CC(=O)C;COC IMPPAT3_PHYID003234 CID_146808 Valerianol kusunol CID_146808 CC1CCC=C2C1(C)CC(CC2)C(O)(C)C CCCCC=CC6C)CCCC6))CO)C)C InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3 MQWIFDHBNGIVPO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;CO IMPPAT3_PHYID003235 CHEMSPIDER_4475510 Dehydrojinkoh-eremol dehydrojinkoh-eremol CC1CC=CC2=CCC(CC12C)C(O)(C)C CCCC=CC=CCCCC%106C)))CO)C)C InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3 WINATCPPCIWJCQ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC=CC(=CC)C;CO IMPPAT3_PHYID003236 CID_6431308 Selina-3,11-dien-9-one selina-3,11-dien-9-one CID_6431308 CC1=CCC[C@]2(C1C[C@@H](CC2=O)C(=C)C)C CC=CCC[C@]C6C[C@@H]CC6=O)))C=C)C)))))C InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-13H,1,5,7-9H2,2-4H3/t12-,13?,15-/m0/s1 NCURUZQWQGIRTM-YOYPFHDYSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2C=CCCC12 CC=C(C)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID003237 CID_529459 Selina-3,11-dien-9-ol selina-3,11-dien-9-ol CID_529459 CC1=CCCC2(C1CC(CC2O)C(=C)C)C CC=CCCCC6CCCC6O)))C=C)C)))))C InChI=1S/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-14,16H,1,5,7-9H2,2-4H3 IVRQVIHZMLFDBK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID003238 CID_6431306 Selina-3,11-dien-14-ol selina-3,11-dien-14-ol CID_6431306 OCC1=CCC[C@]2(C1C[C@@H](CC2)C(=C)C)C OCC=CCC[C@]C6C[C@@H]CC6))C=C)C)))))C InChI=1S/C15H24O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h5,12,14,16H,1,4,6-10H2,2-3H3/t12-,14?,15-/m1/s1 BQPDPOMQPDQNMI-SULGFLJSSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID003239 CID_529454 2-(Diphenylphosphorothioyl)phenyl diphenylphosphinate guaia-1(10),11-dien-15-ol CID_529454 OCC1=C2CCC(C2CC(CC1)C(=C)C)C OCC=CCCCC5CCCC%10))C=C)C)))))C InChI=1S/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3 XDJJQGUABGVLLV-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 CO;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID003240 CID_91753767 Sinenofuranol sinenofuranol CID_91753767 OC[C@@H]1CCC2[C@]31C[C@@H](C(O3)(C)C)CCC2 OC[C@@H]CCC[C@@]5C[C@@H]CO5)C)C))CCC7 InChI=1S/C14H24O2/c1-13(2)11-5-3-4-10-6-7-12(9-15)14(10,8-11)16-13/h10-12,15H,3-9H2,1-2H3/t10?,11-,12-,14-/m0/s1 YNRKDVOAXYELOW-WBGPXRNDSA-N C1CC2CCC3(CCCC3C1)C2 C1CC2COC3(CCCC3C1)C2 C1CC2COC3(CCCC3C1)C2 CO;COC IMPPAT3_PHYID003241 CHEMSPIDER_154205 Dihydrokaranone dihydrokaranone|dihydrokaranone CC(=C1C[C@]2(C)[C@@H](C)CCCC2=CC1=O)C CC=CC[C@]C)[C@@H]C)CCCC6=CC%10=O)))))))))))C InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 DZOKWSREAZGFFC-XHDPSFHLSA-N CC1CC2CCCCC2CC1C CC1CC2CCCCC2CC1O C=C1CC2CCCCC2=CC1=O CC1=CC(=O)C(=C(C)C)CC1 IMPPAT3_PHYID003242 CID_529451 Guaia-1(10),11-dien-15,2-olide guaia-1(10),11-dien-15,2-olide CID_529451 C=C1CCC2CC3=C(C(CC13)OC(=O)C2C)C C=CCCCCC=CCCC%105))OC=O)C8C)))))C InChI=1S/C15H20O2/c1-8-4-5-11-6-13-10(3)14(7-12(8)13)17-15(16)9(11)2/h9,11-12,14H,1,4-7H2,2-3H3 WNLWOLXUWFZXOF-UHFFFAOYSA-N CC1CC2CCC(C)C3CC(C1)CC3C2 CC1CCC2CC(O)OC3CC(C2)C1C3 C=C1CCC2CC(=O)OC3C=C(C2)C1C3 C=C(C)C;CC(=C(C)C)C;COC(=O)C IMPPAT3_PHYID003243 CID_6431310 Selina-4,11-dien-14-oic acid selina-4,11-dien-14-olc acid CID_6431310 ZINC000015206243 CC(=C)[C@@H]1CC[C@@]2(C(=C(CCC2)C(=O)O)C1)C CC=C)[C@@H]CC[C@@]C=CCCC6)))C=O)O)))C6))C InChI=1S/C15H22O2/c1-10(2)11-6-8-15(3)7-4-5-12(14(16)17)13(15)9-11/h11H,1,4-9H2,2-3H3,(H,16,17)/t11-,15-/m1/s1 UPRJMZGSOCQFML-IAQYHMDHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC(=C(C(=O)O)C)C IMPPAT3_PHYID003244 CID_6431305 Selina-3,11-dien-14-oic acid selina-3,11-dien-14-olc acid CID_6431305 CC(=C)[C@@H]1CC[C@@]2(C(C1)C(=CCC2)C(=O)O)C CC=C)[C@@H]CC[C@@]CC6)C=CCC6)))C=O)O))))C InChI=1S/C15H22O2/c1-10(2)11-6-8-15(3)7-4-5-12(14(16)17)13(15)9-11/h5,11,13H,1,4,6-9H2,2-3H3,(H,16,17)/t11-,13?,15-/m1/s1 OKCQGVKXNGQQFZ-IMORHIPNSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C=C(C)C;CC=C(C(=O)O)C IMPPAT3_PHYID003245 CID_7991 Valeric acid valeric acid|n-valeric acid|pentanoic acid|valeric acid CID_7991 CHEMBL268736 CHEBI:17418 ZINC000031500905 GZK92PJM7B SCHEMBL5886 MolPort-001-780-113 CCCCC(=O)O CCCCC=O)O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003246 CID_7413 Cyclohexanecarboxylic acid cyclohexanecarboxylic acid CID_7413 CHEBI:36096 ZINC000012358763 H9VKD9VL18 SCHEMBL6501 MolPort-000-871-571 OC(=O)C1CCCCC1 OC=O)CCCCCC6 InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) NZNMSOFKMUBTKW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)O IMPPAT3_PHYID003247 CID_8180 Undecanoic acid undecanoic acid|undecylic acid|undecanoic acid|Undecylic acid|hendecanoic acid|n-undecanoic acid|undecanoicacid|Undecanoic acid CID_8180 CHEMBL108030 CHEBI:32368 ZINC000001586297 138ON3IIQG SCHEMBL9266 MolPort-000-881-069 CCCCCCCCCCC(=O)O CCCCCCCCCCC=O)O InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) ZDPHROOEEOARMN-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003248 CID_6429215 Drima-7,9-diene drima-7,9(11)-diene|drima-7,9-(11)-diene|Drima-7,9-diene CID_6429215 CC1=CCC2C(C1=C)(C)CCCC2(C)C CC=CCCCC6=C))C)CCCC6C)C InChI=1S/C15H24/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h7,13H,2,6,8-10H2,1,3-5H3 IQLMHLRIRXSXLQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1C=CCC2CCCCC12 C=C(C)C(C)=CC IMPPAT3_PHYID003249 CID_9859337 2-[(2R,8R,8aS)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol valerianol|Valerianol CID_9859337 CHEBI:143779 SCHEMBL2844420 C[C@@H]1CCC=C2[C@@]1(C)C[C@@H](CC2)C(O)(C)C C[C@@H]CCC=C[C@@]6C)C[C@@H]CC6))CO)C)C InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 MQWIFDHBNGIVPO-KYOSRNDESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;CO IMPPAT3_PHYID003250 CID_29251 Hexadecan-2-one 2-hexadecanone|hexadecan-2-one CID_29251 CHEMBL3273568 ZINC000077293282 LW5WI8V19D SCHEMBL308802 MolPort-003-931-259 CCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCC=O)C InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3 XCXKZBWAKKPFCJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID003251 CID_5282742 2-Pentadecenoic acid pentadecenoic acid|Pentadecenoic acid CID_5282742 CHEBI:78992 SCHEMBL258380 CCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCC/C=C/C=O)O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+ HOGWBMWOBRRKCD-BUHFOSPRSA-N C/C=C/C(=O)O IMPPAT3_PHYID003252 CID_21496 1,5-Diphenyl-3-pentanone 1,5-diphenyl-3-pentanone CID_21496 CHEMBL4173723 ZINC000001673354 SCHEMBL497371 MolPort-001-790-621 O=C(CCc1ccccc1)CCc1ccccc1 O=CCCcccccc6))))))))CCcccccc6 InChI=1S/C17H18O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2 JENANTGGBLOTIB-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)CCC1CCCCC1 O=C(CCc1ccccc1)CCc1ccccc1 CC(C)=O IMPPAT3_PHYID003253 CID_5368485 Benzene, 1,1'-(2-pentene-1,5-diyl)bis- 1,5-diphenyl-2-pentene CID_5368485 SCHEMBL433496 c1ccc(cc1)CC/C=C/Cc1ccccc1 cccccc6))CC/C=C/Ccccccc6 InChI=1S/C17H18/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h1-8,10-13H,9,14-15H2/b8-3+ JGOZVYDIWQEWAS-FPYGCLRLSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCCCCC2CCCCC2)CC1 C(=CCc1ccccc1)CCc1ccccc1 C/C=C/C IMPPAT3_PHYID003254 CID_10775429 Isodihydroagarofuran dihydroagarofuran|dihydroagarofuran|Dihydroagarofuran|(3R,5aR,9S,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine CID_10775429,CID_521889 ZINC000033902852 C[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C C[C@H]CCC[C@@][C@]6C[C@H]CO5)C)C))CC6)))))C InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 HVAVUZLEYSAYGE-NEBZKDRISA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1CCC23CC(CCC2C1)CO3 COC IMPPAT3_PHYID003255 CID_10857022 alpha-Agarofuran alpha-agarofuran|α-agarofuran|alpha-agarofuran|alpha-Agarofuran CID_10857022 ZINC000013308969 SCHEMBL17627627 CC1=CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C CC=CCC[C@@][C@]6C[C@H]CO5)C)C))CC6)))))C InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1 ZLQADKTVJQXDIG-SNPRPXQTSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1=CC23CC(CCC2CC1)CO3 CC=C(C)C;COC IMPPAT3_PHYID003256 CID_91753519 Epoxybulnesene epoxybulnesene CID_91753519 CC(=C)[C@H]1CCC2(C3(C(C1)[C@H](C)CC3)O2)C CC=C)[C@H]CCCCCC7)[C@H]C)CC5))))O3))C InChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13?,14?,15?/m1/s1 OQZCYVPJJHEMSP-MDKBLUTQSA-N C1CCC2CC23CCCC3C1 C1CCC2OC23CCCC3C1 C1CCC2OC23CCCC3C1 C=C(C)C;CC1(C)OC1(C)C IMPPAT3_PHYID003257 CID_17874171 1-(4-Hydroxy-3-methoxyphenyl)-2-butanone 4-(-hydroxy-3-methoxyphenyl)-2-butanone CID_17874171 SCHEMBL933461 CCC(=O)Cc1ccc(c(c1)OC)O CCC=O)Ccccccc6)OC)))O InChI=1S/C11H14O3/c1-3-9(12)6-8-4-5-10(13)11(7-8)14-2/h4-5,7,13H,3,6H2,1-2H3 UKOLSQDADYKBRK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(C)=O;cO IMPPAT3_PHYID003258 CID_12308615 Cyperotundone cyperotundone|cyperotundone|Cyperotundone|cyperenone|cyperenone|Cyperenone|Cyperotundone CID_12308615 ZINC000059586333 MolPort-046-933-610 O=C1C[C@@]23C(=C1C)C[C@H](C3(C)C)CC[C@H]2C O=CC[C@]C=C5C))C[C@H]C5C)C))CC[C@H]7C InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1 GIGKXOAUYMWORB-OSQNNJELSA-N CC1CC2CC3CCCC2(C1)C3 OC1CC2CC3CCCC2(C1)C3 O=C1C=C2CC3CCCC2(C1)C3 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID003259 CID_6431304 Selina-3,11-dien-14-al selina-3,11-dien-14-al CID_6431304 O=CC1=CCC[C@]2(C1C[C@@H](CC2)C(=C)C)C O=CC=CCC[C@]C6C[C@@H]CC6))C=C)C)))))C InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h5,10,12,14H,1,4,6-9H2,2-3H3/t12-,14?,15-/m1/s1 HAGXJRWOGHAEIY-SULGFLJSSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C=O)C;C=C(C)C IMPPAT3_PHYID003260 CID_14482758 9,11-Eremophiladien-8-one 9,11-eremophiladien-8-one CID_14482758 CC(=C)C1CC2(C)C(C)CCCC2=CC1=O CC=C)CCCC)CC)CCCC6=CC%10=O InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11,13H,1,5-7,9H2,2-4H3 DIZRSLUNVNGBPA-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 C=C(C)C;CC(=O)C=C(C)C IMPPAT3_PHYID003261 CID_529461 Selina-4,11-dien-14-al selina-4,11-dien-14-al CID_529461 O=CC1=C2CC(CCC2(CCC1)C)C(=C)C O=CC=CCCCCC6CCC%10)))C))))C=C)C InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3 VNYQZKHAWVXJCR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(=C(C=O)C)C;C=C(C)C IMPPAT3_PHYID003262 CID_10491888 beta-Eudesmol acetate Eudesmolacctate beta-|β-eudesmol acetate CID_10491888 CC(=O)OC([C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C)(C)C CC=O)OC[C@@H]CC[C@@][C@@H]C6)C=C)CCC6)))))C)))))C)C InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h14-15H,1,6-11H2,2-5H3/t14-,15+,17-/m1/s1 UIMWPYYYFGCEJP-HLLBOEOZSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 COC(C)=O;C=C(C)C IMPPAT3_PHYID003263 CID_7929 m-Xylene 1,3-dimethyl-benzene|m-xylene|1,3-dimethyl benzene|1,3-dimethylbenzene CID_7929 CHEMBL286727 CHEBI:28488 ZINC000000968281 O9XS864HTE SCHEMBL28189 MolPort-003-926-319 Cc1cccc(c1)C Ccccccc6)C InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 IVSZLXZYQVIEFR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID003264 CID_16324 Allyl butyrate allyl butanoate CID_16324 CHEMBL2229584 CHEBI:169062 ZINC000001561518 DH3T4NN0KO SCHEMBL263508 MolPort-001-792-164 CCCC(=O)OCC=C CCCC=O)OCC=C InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3 RMZIOVJHUJAAEY-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID003265 CID_61177 Hexyl formate n-hexylformate|hexyl formate CID_61177 CHEMBL2270391 ZINC000001680396 9GPU7PGV1G SCHEMBL59493 CCCCCCOC=O CCCCCCOC=O InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3 OUGPMNMLWKSBRI-UHFFFAOYSA-N COC=O IMPPAT3_PHYID003266 CID_5364578 3-Hepten-2-one (3e)-3-hepten-2-one|3-hepten-2-one CID_5364578 CHEBI:169242 ZINC000002039894 TK02T5FJDO SCHEMBL872905 MolPort-035-881-915 CCC/C=C/C(=O)C CCC/C=C/C=O)C InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ JHHZQADGLDKIPM-AATRIKPKSA-N C/C=C/C(C)=O IMPPAT3_PHYID003267 CID_7822 5-Methylheptan-3-one 5-methyl-3 -heptanone|5-methyl-3-heptanone CID_7822 9RQ13D247K SCHEMBL104058 MolPort-003-938-553 CCC(CC(=O)CC)C CCCCC=O)CC))))C InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 PSBKJPTZCVYXSD-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID003268 CID_11567 3-Methylcyclohexanone Cyclohexanone,3-methyl|3-methyicyiohexanone|3-methyl cyclohexanone|3-methylcyclohexanone CID_11567 255L4HTY2B SCHEMBL22708 MolPort-001-793-304 CC1CCCC(=O)C1 CCCCCC=O)C6 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 UJBOOUHRTQVGRU-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID003269 CID_8908 Hexyl acetate hexyl acetate|hexyl acetate|1-hexyl acetate|acetic acid hexyl ester|hexyl acetate*|n-hexyl acetate CID_8908 CHEMBL2228454 CHEBI:87510 ZINC000001683479 7U7KU3MWT0 SCHEMBL94650 CCCCCCOC(=O)C CCCCCCOC=O)C InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 AOGQPLXWSUTHQB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003270 CID_73818 2-Butylthiophene 2-butyl thiophene CID_73818 ZINC000002004015 SCHEMBL218485 MolPort-001-768-164 CCCCc1cccs1 CCCCccccs5 InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 MNDZHERKKXUTOE-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID003271 CID_20748 Methyl cyclohexanecarboxylate methyl cyclohexane carboxylate CID_20748 CHEBI:88845 ZINC000012405046 96144H696Q SCHEMBL18552 MolPort-000-160-217 COC(=O)C1CCCCC1 COC=O)CCCCCC6 InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 ZQWPRMPSCMSAJU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID003272 CID_6544 Isophorone alpha-isophorone|isophorone|isophorone|3,5,5-trimethyl-2-cyclohexen-1-one|3,5,5-trimethyl-2-cyclohexen-1-one (isophoron edulan 1|3,5,5-trimethyl-2-cyclohexen-1-one (isophorone)|3,5,5-trimethyl-2-cyclohexenone|isophorone (4-keto)|Isophorone CID_6544 CHEMBL1882894 CHEBI:34800 ZINC000014822379 2BR99VR6WA SCHEMBL22522 MolPort-000-701-433 CC1=CC(=O)CC(C1)(C)C CC=CC=O)CCC6)C)C InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 HJOVHMDZYOCNQW-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID003273 CID_8176 Octyl formate octyl formate|octyl formate* CID_8176 CHEBI:87496 ZINC000001597281 2XZ47CUU7G SCHEMBL79532 CCCCCCCCOC=O CCCCCCCCOC=O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3 AVBRYQRTMPHARE-UHFFFAOYSA-N COC=O IMPPAT3_PHYID003274 CID_7469 4-Hydroxyacetophenone 4-hydroxyacetophenone|p-hydroxy-acetophenone|piceol|Piceol|p-hydroxyacetophenone|1-(4-hydroxy-phenyl) ethanone CID_7469 CHEMBL201083 CHEBI:28032 ZINC000000330136 G1L3HT4CMH SCHEMBL40866 MolPort-000-871-223 CC(=O)c1ccc(cc1)O CC=O)cccccc6))O InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 TXFPEBPIARQUIG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID003275 CID_35524 Selinan selinane CID_35524 CHEBI:167374 CC1CCCC2(C1CC(CC2)C(C)C)C CCCCCCC6CCCC6))CC)C)))))C InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3 DYEQPYSFRWUNNV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID003276 CID_261166 Lignan lignan CID_261166 SCHEMBL30935 CCOC(=O)C1C(C)C(=O)c2c(C1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC CCOC=O)CCC)C=O)ccC6cccOC))ccc6)OC)))OC)))))))cccc6)OC)))OC InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3 PEIBIXYUYBVLDS-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C2CCCCC12 OC1CCC(C2CCCCC2)C2CCCCC12 O=C1CCC(c2ccccc2)c2ccccc21 COC(C)=O;cC(=O)C;cOC IMPPAT3_PHYID003277 CID_6431303 beta-Agarofuran β-agarofurans CID_6431303 CC1(C)O[C@@]23C[C@H]1CCC3(C)CCC=C2 CCC)O[C@]C[C@H]5CCC6C)CCC=C%10 InChI=1S/C14H22O/c1-12(2)11-6-9-13(3)7-4-5-8-14(13,10-11)15-12/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13?,14-/m1/s1 IEZDOTGOEOFYHV-AODWJNRKSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1=CC23CC(CCC2CC1)CO3 COC;CC=CC IMPPAT3_PHYID003278 CID_101603330 Jinkohol II jinkohol-ii CID_101603330 C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)[C@H](C2(C)C)O C[C@H]CC[C@H][C@]5CC[C@H]C5)[C@H]C7C)C))O InChI=1S/C14H24O/c1-9-4-5-11-13(2,3)12(15)10-6-7-14(9,11)8-10/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12+,14-/m0/s1 RJTVRURTSNYWOY-KSFQGOMNSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 CO IMPPAT3_PHYID003279 CID_101625624 (5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one (7R,8S)-stereoisomer(iso-agarotetrol)|(7r,8s)-stereoisomer(iso-agarotetrol) CID_101625624 O[C@H]1[C@H](O)[C@@H](O)c2c([C@@H]1O)c(=O)cco2 O[C@H][C@H]O)[C@@H]O)cc[C@@H]6O))c=O)cco6 InChI=1S/C9H10O6/c10-3-1-2-15-9-4(3)5(11)6(12)7(13)8(9)14/h1-2,5-8,11-14H/t5-,6+,7-,8+/m0/s1 GCRIPOLZIAPYKV-FKSUSPILSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2c1CCCC2 CO;c=O;coc IMPPAT3_PHYID003280 CID_129670 5,8-Dihydroxy-2-(2-phenylethyl)chromone 5,8-dihydroxy-2-(2-phenylethyl)chromone|5,8-dihydroxy-2-(2-phenylethyl)chromone CID_129670 SCHEMBL16983575 Oc1ccc(c2c1oc(CCc1ccccc1)cc2=O)O Occcccc6ocCCcccccc6))))))))cc6=O)))))))O InChI=1S/C17H14O4/c18-13-8-9-14(19)17-16(13)15(20)10-12(21-17)7-6-11-4-2-1-3-5-11/h1-5,8-10,18-19H,6-7H2 NKMJZJDVLMDPGO-UHFFFAOYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID003281 CID_195226 6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl] chromone|6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl] chromone CID_195226 COc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(c(c2)OC)OC COcccccc6))CCccc=O)cco6)cccc6)OC)))OC InChI=1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3 WYSWREVQEJRZIQ-UHFFFAOYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID003282 CID_5321003 Rotundone (-)-rotundone|rotundone|Rotundone CID_5321003 ZINC000015264560 U33H52BQ0P SCHEMBL180456 CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2=O)C CC=C)[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5=O))))))C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1 NUWMTBMCSQWPDG-SDDRHHMPSA-N CC1CCC2CCCCCC12 OC1CCC2CCCCCC12 O=C1CCC2=C1CCCCC2 C=C(C)C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID003283 CID_5312493 5,9,12-Octadecatrienoic acid columbinic acid CID_5312493 SCHEMBL367338 CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O CCCCC/C=C/C/C=C/CC/C=C/CCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6+,10-9+,14-13+ HXQHFNIKBKZGRP-JRVLCRGASA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID003284 CID_23724594 (2R,3S,5S,8R,9S,10S,13S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol 6-deoxocastasterone CID_23724594 O[C@H]([C@H]([C@H]1CCC2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O O[C@H][C@H][C@H]CCC[C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))[C@@H][C@H]CC)C))C))O InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1 VXBLCLVRWCLEOX-GSAYFKJJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID003285 CID_16061346 6-Deoxotyphasterol 6-deoxotyphasterol CID_16061346 CHEBI:20717 ZINC000030729860 SCHEMBL1517829 O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C O[C@@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 WPHVOXMMNSLJSF-DAWJDVIISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID003286 CID_636970 Camalexin camalexin CID_636970 CHEMBL239716 CHEBI:22990 ZINC000014766021 SCHEMBL343413 MolPort-036-185-878 c1csc(n1)c1c[nH]c2c1cccc2 ccscn5)cc[nH]cc5cccc6 InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H IYODIJVWGPRBGQ-UHFFFAOYSA-N C1CCC2C(C1)CCC2C1CCCC1 C1CCC2C(C1)NCC2C1NCCS1 c1ccc2c(-c3nccs3)c[nH]c2c1 csc;cnc;c[nH]c IMPPAT3_PHYID003287 CID_133534 Castasterone castasterone|castasterone CID_133534 CHEBI:23051 ZINC000030729795 SCHEMBL991163 O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O O[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))[C@@H][C@H]CC)C))C))O InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 VYUIKSFYFRVQLF-YLNAYWRASA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID003288 CID_92180 N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine isopentenyl-adenine|isopentenyladenine|n6-isopentenyladenine CID_92180 CHEMBL476189 CHEBI:17660 ZINC000000032351 V500BB256Z SCHEMBL459276 MolPort-044-183-408 CC(=CCNc1ncnc2c1[nH]cn2)C CC=CCNcncncc6[nH]cn5))))))))))))C InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) HYVABZIGRDEKCD-UHFFFAOYSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 CC=C(C)C;cNC;cnc;c[nH]c IMPPAT3_PHYID003289 CID_24405 Riboprine isopentenyladenosine CID_24405 CHEMBL452867 CHEBI:62881 ZINC000000057125 8EU82FAZ5J SCHEMBL4599 MolPort-006-118-986 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NCC=CC)C InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 USVMJSALORZVDV-SDBHATRESA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;COC;cn(C)c;cnc;cNC;CC=C(C)C IMPPAT3_PHYID003290 CID_13475120 Typhasterol typhasterol|Typhasterol CID_13475120 CHEBI:27173 ZINC000030729787 GG2V86UZ00 SCHEMBL1401892 O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C O[C@@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 SBSXXCCMIWEPEE-SELDZKRUSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID003291 CID_5281343 5,7-Dihydroxychromone 5,7-dihydroxychromone CID_5281343 CHEMBL3604316 CHEBI:2007 ZINC000006119185 SCHEMBL1860859 MolPort-008-155-942 Oc1cc(O)c2c(c1)occc2=O OcccO)ccc6)occc6=O InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H NYCXYKOXLNBYID-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cO;coc;c=O IMPPAT3_PHYID003292 CID_440735 Eriodictyol eriodictyol|eriodictyol|Eriodictyol|(dl)-eriodictyol|eriodictyol|eriodictiol CID_440735 CHEMBL8996 CHEBI:28412 ZINC000000058117 Q520486B8Y SCHEMBL19180 MolPort-003-938-846 Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)O))O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 SBHXYTNGIZCORC-ZDUSSCGKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID003293 CID_5281803 Pratensein 3-hydroxybiochanin a|pratensein|Pratensein CID_5281803 CHEMBL252904 CHEBI:8359 ZINC000006484607 D2CF8CJ6AP SCHEMBL73557 MolPort-046-153-809 COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6O)))ccoccc6=O))cO)ccc6)O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 FPIOBTBNRZPWJW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003294 CID_122097 Soyasaponin I azukisaponin v|azukisaponin-v|soyasaponin i|Soyasaponin I|soyasaponin i|soyasaponin 1 CID_122097 CHEMBL511016 CHEBI:9211 ZINC000238809332 SCHEMBL397064 MolPort-020-006-025 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 PTDAHAWQAGSZDD-IOVCITQVSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID003295 CID_196509 N6-Methylagmatine n6-methylagmatine|n-methylagmatine CID_196509 C/N=C(/NCCCCN)\N C/N=C/NCCCCN))))))\N InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10) CEZLGLLDSAKBNX-UHFFFAOYSA-N C/N=C(\N)NC;CN IMPPAT3_PHYID003296 CID_10394 3-(4-Hydroxyphenyl)propionic acid phloretic acid|phloretic-acid|Phloretic acid CID_10394 CHEMBL1172560 CHEBI:32980 ZINC000008383206 6QNC6P18SR SCHEMBL35486 MolPort-001-769-769 OC(=O)CCc1ccc(cc1)O OC=O)CCcccccc6))O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID003297 CID_1426 13-Hydroperoxyoctadeca-9,11-dienoic acid 13-hydroperoxy-cis-9,trans-11-octadecadienoic-acid|13-hydroperoxy-trans-9,trans-11-octadecadienoic-acid CID_1426 CCCCCC(C=CC=CCCCCCCCC(=O)O)OO CCCCCCC=CC=CCCCCCCCC=O)O)))))))))))))OO InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20) JDSRHVWSAMTSSN-UHFFFAOYSA-N CC=CC=CC;CC(=O)O;COO IMPPAT3_PHYID003298 CID_5312550 15-Docosenoic acid 15-docosenoic-acid CID_5312550 ZINC000102182036 SCHEMBL14645625 CCCCCC/C=C/CCCCCCCCCCCCCC(=O)O CCCCCC/C=C/CCCCCCCCCCCCCC=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)/b8-7+ KPGGPQIHJCHVLZ-BQYQJAHWSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID003299 CID_543268 7-Hexadecenoic acid 7-hexadecenoic-acid CID_543268 SCHEMBL410915 CCCCCCCCC=CCCCCCC(=O)O CCCCCCCCC=CCCCCCC=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) PJHOFUXBXJNUAC-UHFFFAOYSA-N CC=CC;CC(=O)O IMPPAT3_PHYID003300 CID_558375 4-Methyleneproline 4-methyleneproline CID_558375 SCHEMBL2011682 OC(=O)C1CC(=C)CN1 OC=O)CCC=C)CN5 InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9) PEYQZZMUNYLHII-UHFFFAOYSA-N CC1CCCC1 CC1CCNC1 C=C1CCNC1 CC(=O)O;C=C(C)C;CNC IMPPAT3_PHYID003301 CID_12235230 (9S,10S)-9,10-dihydroxystearic acid 9,10-dihydroxystearic acid|9,10-dihydroxystearic-acid|9,10-dihydroxy-stearic acid CID_12235230 CHEBI:49254 ZINC000030730192 CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O CCCCCCCC[C@@H][C@H]CCCCCCCC=O)O)))))))))O))O InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1 VACHUYIREGFMSP-IRXDYDNUSA-N CC(=O)O;CO IMPPAT3_PHYID003302 CID_61184 Isopropyl butyrate isopropyl butyrate|Isopropyl butyrate CID_61184 CHEBI:89718 ZINC000000409354 7P33GFV8SS SCHEMBL120124 CCCC(=O)OC(C)C CCCC=O)OCC)C InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 FFOPEPMHKILNIT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003303 CID_643139 3-Hexenal 3-hexenal|trans-3-hexenal CID_643139 ZINC000001843472 BS0QS8NC0S SCHEMBL310058 CC/C=C/CC=O CC/C=C/CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+ GXANMBISFKBPEX-ONEGZZNKSA-N C/C=C/C;CC=O IMPPAT3_PHYID003304 CID_637564 2,4-Hexadienal (e,e)-2,4-hexadienal|2,4-hexadienal CID_637564 CHEMBL1576086 CHEBI:82334 ZINC000001733897 878K4I6N7T SCHEMBL226016 MolPort-001-769-759 C/C=C/C=C/C=O C/C=C/C=C/C=O InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ BATOPAZDIZEVQF-MQQKCMAXSA-N C/C=C/C=C/C=O IMPPAT3_PHYID003305 CID_5353002 3-Ethyl-1,5-octadiene 3-ethyl-1,5-octadiene CID_5353002 SCHEMBL22685857 CC/C=C/CC(C=C)CC CC/C=C/CCC=C))CC InChI=1S/C10H18/c1-4-7-8-9-10(5-2)6-3/h5,7-8,10H,2,4,6,9H2,1,3H3/b8-7+ DXYBMKOHVHUXNV-BQYQJAHWSA-N C/C=C/C;C=CC IMPPAT3_PHYID003306 CID_61346 1-Octen-3-one 1-octen-3-one|1-octen-3-one|amyl vinyl ketone CID_61346 CHEMBL3186486 CHEBI:88900 ZINC000001850834 7LT7Z4Q9XR SCHEMBL84084 MolPort-003-960-136 CCCCCC(=O)C=C CCCCCC=O)C=C InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 KLTVSWGXIAYTHO-UHFFFAOYSA-N C=CC(C)=O IMPPAT3_PHYID003307 CID_27457 2-Ethyl-3-methylpyrazine 2-ethyl-3-methyl-pyrazine|pyrazine, 2-ethyl-3-methyl-|2-ethyl-3-methylpyrazine CID_27457 CHEMBL3187840 ZINC000000409274 9GF35MK66U SCHEMBL108460 MolPort-001-769-741 CCc1nccnc1C CCcnccnc6C InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 LNIMMWYNSBZESE-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003308 CID_15651725 Nonenol nonenol CID_15651725 SCHEMBL128393 CCCCCCC/C=C/O CCCCCCC/C=C/O InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h8-10H,2-7H2,1H3/b9-8+ XKBCNTPVQJGJPY-CMDGGOBGSA-N C/C=C/O IMPPAT3_PHYID003309 CID_2734646 2,3-Dimethylbenzofuran 2,3-dimethyl benzofuran CID_2734646 CHEBI:173615 ZINC000002555390 IGH41K1QPK SCHEMBL183071 MolPort-002-498-163 Cc1c(C)oc2c1cccc2 CccC)occ5cccc6 InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3 YGBXXWTZWLALGR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 coc IMPPAT3_PHYID003310 CID_61124 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde beta-homocyclocitral|2,6,6-trimethyl-1-cyclo-hexene-1-acetaldehyde|beta-homocyclocitral CID_61124 CHEMBL3184950 CHEBI:171820 ZINC000004529159 CQ51RNO61H SCHEMBL881427 MolPort-001-794-307 O=CCC1=C(C)CCCC1(C)C O=CCC=CC)CCCC6C)C InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 VHTFHZGAMYUZEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC(=C(C)C)C IMPPAT3_PHYID003311 CID_5369957 2-(2-Pentenyl)furan trans-2-(2-pentenyl)furan CID_5369957 ZINC000033843860 SCHEMBL5370091 CC/C=C/Cc1ccco1 CC/C=C/Ccccco5 InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h3-5,7-8H,2,6H2,1H3/b4-3+ KQMWMXVDLIDHGY-ONEGZZNKSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;C/C=C/C IMPPAT3_PHYID003312 CID_519382 Dihydro-beta-ionone d-dihydro-beta-ionone|dihydro-beta-ionone|dehydro-β-ionone|7,8-dihydro-β-ionone|dihydro-p-ionone CID_519382 CHEMBL3188345 CHEBI:18015 ZINC000002565574 710YK6CESE SCHEMBL441670 MolPort-003-721-207 CC(=O)CCC1=C(C)CCCC1(C)C CC=O)CCC=CC)CCCC6C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 QJJDNZGPQDGNDX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID003313 CID_5797328 beta-Ionyl acetate b-ionol acetate CID_5797328 CHEBI:169755 7416U6WD2T SCHEMBL3503720 CC(=O)OC(/C=C/C1=C(C)CCCC1(C)C)C CC=O)OC/C=C/C=CC)CCCC6C)C)))))))))C InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+ WODKSVNXBYBTQC-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;C/C=C/C(=C(C)C)C IMPPAT3_PHYID003314 CID_11220670 Arachidin-1 (e,e)-arachidin i CID_11220670 CHEMBL2230262 ZINC000103213304 SCHEMBL18268151 CC(/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)C CC/C=C/ccO)cccc6O)))/C=C/cccccc6)O))O)))))))))))))C InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4+,7-3+ YOWZUITYQFPEGQ-JLVHPEPXSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 c/C=C/C;cO;c/C=C/c IMPPAT3_PHYID003315 CID_445154 Resveratrol (e)-resveratrol|(z)-1-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethylene|3,5,4-trihydroxystilbene|3,5,4'-trihydroxystilbene|e-resveratrol|resveratrol|resveratrol ( 3,4',5-trihydroxystilbene)|trans-resveratrol|Resveratrol CID_445154 CHEMBL165 CHEBI:45713 ZINC000000006787 Q369O8926L SCHEMBL19425 MolPort-002-499-801 Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O Occcccc6))/C=C/cccO)ccc6)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID003316 CID_5318003 4-Amino-2-methylenebutanoic acid 4-amino-2-methylenebutanoic acid CID_5318003 CHEBI:173414 SCHEMBL22213 NCCC(=C)C(=O)O NCCC=C)C=O)O InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8) FTWHFXMUJQRNBK-UHFFFAOYSA-N CN;C=C(C)C(=O)O IMPPAT3_PHYID003317 CID_5377381 5,7-Dihydroxyisoflavone 5, 7-dihydroxyisoflavone, CID_5377381 CHEMBL1488393 CHEBI:174348 ZINC000002149675 SCHEMBL1586459 MolPort-003-665-835 Oc1cc(O)c2c(c1)occ(c2=O)c1ccccc1 OcccO)ccc6)occc6=O))cccccc6 InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H PJJGZPJJTHBVMX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID003318 CID_11380920 Arachidin-3 arachidin iiis CID_11380920 CHEMBL2230264 ZINC000103213308 SCHEMBL20191281 CC(/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C CC/C=C/ccO)cccc6O)))/C=C/cccccc6))O)))))))))))))C InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4+,10-3+ XTDKVQYWANHUFS-RUQOPNIZSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 c/C=C/C;cO;c/C=C/c IMPPAT3_PHYID003319 CID_88881 5,7-Dimethoxyflavone di-me ether-5, 7-dihydroxyisoflavone|Flavone, 5,7-dimethoxy CID_88881 CHEMBL275391 CHEBI:3684 ZINC000000407231 SCHEMBL1676012 MolPort-001-835-896 COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1 COcccOC))ccc6)occc6=O)))cccccc6 InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 JRFZSUMZAUHNSL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID003320 CID_171548 Biotin biotin CID_171548 CHEMBL857 CHEBI:15956 ZINC000035024346 6SO6U10H04 SCHEMBL8763 MolPort-002-507-373 OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 OC=O)CCCC[C@@H]SC[C@H][C@@H]5NC=O)N5 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N CC1CC2CCCC2C1 OC1NC2CSCC2N1 O=C1NC2CSCC2N1 CC(=O)O;CSC;O=C1NCCN1 IMPPAT3_PHYID003321 CID_892 Inositol inositol, meso-|inositol|myo-inositol|scyllo-inositol CID_892 CHEBI:24848 ZINC000001530357 SCHEMBL5969 MolPort-003-719-862 OC1C(O)C(O)C(C(C1O)O)O OCCO)CO)CCC6O))O))O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID003322 CHEMSPIDER_4535361 Arachin arachin|arachin COC1=CC=C/C(=C\2/Nc3ccccc3C(=N2)N2CCCCC2C)/C1=O COC=CC=C/C=C/Ncccccc6C=N/%10)NCCCCC6C))))))))))))))))/C6=O InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+ KTIOABYZDCQABV-CAPFRKAQSA-N CC1CCCCC1C1CC2CCCCC2C(C2CCCCC2)C1 OC1CCCCC1C1NC2CCCCC2C(N2CCCCC2)N1 O=C1C=CC=CC1=C1N=C(N2CCCCC2)c2ccccc2N1 COC1=CC=C/C(=C2\N=C(N(C)C)ccN2)C1=O IMPPAT3_PHYID003323 CID_1188 Xanthine xanthine CID_1188 CHEMBL1424 CHEBI:48517 ZINC000013517187 1AVZ07U9S7 SCHEMBL4965 MolPort-002-132-115 O=c1[nH]c(=O)c2c([nH]1)nc[nH]2 O=c[nH]c=O)cc[nH]6)nc[nH]5 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 c=O;c[nH]c;cnc IMPPAT3_PHYID003324 CHEBI_61197 Phlobaphene phlobaphene Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)O)ccc(c1)O.Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)O Occcccc6)OccC6OC=O)cc5cccc6)C=O)O))))))))))cccc6)O.Occcccc6)OccC6OC=O)cc5cccc6))C=O)O)))))))))cccc6)O InChI=1S/2C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h2*1-9,22-23H,(H,24,25) BPVHBBXCESDRKW-UHFFFAOYSA-N cO;cOc;cC(=O)OC;cC(=O)O IMPPAT3_PHYID003325 CID_10680 Flavone 2-phenylchromone|flavone CID_10680 CHEMBL275638 CHEBI:42491 ZINC000000057674 S2V45N7G3B SCHEMBL18879 MolPort-001-016-955 O=c1cc(oc2c1cccc2)c1ccccc1 O=cccocc6cccc6)))))))cccccc6 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H VHBFFQKBGNRLFZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 c=O;coc IMPPAT3_PHYID003326 CID_18936 1-Eicosene arachidene|eicos-1-ene|Eicos-1-ene|arachidene|1-eicosene|eicosene|eicosene*|1-Eicosene CID_18936 ZINC000059629047 6BHH7ZD637 SCHEMBL23128 MolPort-003-927-351 CCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCC=C InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3 VAMFXQBUQXONLZ-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003327 CID_227 Anthranilic acid anthranilate|anthranilic acid|anthranilic-acid|anthranilic acid|2-aminobenzoic acid CID_227 CHEMBL14173 CHEBI:30754 ZINC000000047985 0YS975XI6W SCHEMBL675 OC(=O)c1ccccc1N OC=O)cccccc6N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cN IMPPAT3_PHYID003328 CID_5054 Resorcinol 5-alkylresorcinol|resorcinol|Resorcinol|resorcinols CID_5054 CHEMBL24147 CHEBI:27810 ZINC000000002028 YUL4LO94HK SCHEMBL15515 MolPort-000-872-000 Oc1cccc(c1)O Occcccc6)O InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H GHMLBKRAJCXXBS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID003329 CID_101981633 Davallic acid davallic acid|Davallic acid CID_101981633 ZINC000255273246 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CCC[C@]6C)C=O)O)))))))))))))))C)))))))))C InChI=1S/C30H48O2/c1-19(2)20-9-12-24-27(20,4)17-18-29(6)22-10-11-23-26(3,21(22)13-16-30(24,29)7)14-8-15-28(23,5)25(31)32/h13,19-20,22-24H,8-12,14-18H2,1-7H3,(H,31,32)/t20-,22+,23-,24-,26-,27-,28+,29-,30+/m1/s1 VLZYGCGUSDGSGB-QEXOVJPUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CC=C(C)C;CC(=O)O IMPPAT3_PHYID003330 CID_12310623 Hop-21(22)-ene solution hop-21-ene CID_12310623 CHEBI:132464 ZINC000002558946 CC(=C1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C CC=CCC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1 CBZFLMNNXKRPHN-DRTOFSRZSA-N CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 CC(C)=C(C)C IMPPAT3_PHYID003331 CID_11250133 Procyanidin B1 procyanidin b1|Procyanidin B1|procyanidin b-1|procyanidins b1|proanthocyanidins b-1|procyanidin dimer b1 CID_11250133 CHEMBL504937 CHEBI:75633 ZINC000026490620 0566J48E7X SCHEMBL676745 MolPort-003-927-506 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 XFZJEEAOWLFHDH-UKWJTHFESA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID003332 CID_122738 Procyanidin B2 procyanidin b2|procyanidin dimer b2|Procyanidin B2|Procyanidin B-2|procyanidin b-2|procyanidin-b-2|Procyanidin B-2|Procyanidin dimer B2|(2r,2r,3s,3s,4s)-3,3,4,5,7-pentahydroxyflavan(4?8)-3,3,4,5,7-pentah+|3,3,4,5,7-pentahydroxyflavan(4?8)-3,4,5,7-tetrahydroxyflavan|procyanidins b2|procyanidol b2 CID_122738 CHEMBL38714 CHEBI:75632 ZINC000026490614 L88HKE854X SCHEMBL288579 MolPort-003-932-480 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 XFZJEEAOWLFHDH-NFJBMHMQSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID003333 CID_197091 Oleanoside E araloside a|chikusetsusaponin iv|chikusetsusaponin 4 CID_197091 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@@H][C@@H][C@H]6O))O))OCCC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))C=O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25?,26?,27?,28-,29+,30+,31-,32-,33-,34-,35+,36+,38+,39+,40+,44+,45-,46-,47+/m1/s1 KQSFNXMDCOFFGW-UGBTYEQWSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCC6)CC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCO6)CO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCO6)CO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CC(=O)O IMPPAT3_PHYID003334 CID_101600059 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid araloside b CID_101600059 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1 GNGCEHDGLXJQOH-VCGCRSQZSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCC6)C(CC6CCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID003335 CID_195805 Araloside D araloside d CID_195805 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25+,26-,27?,28-,29+,30+,31-,32+,33-,34-,35+,36-,37-,38-,39+,43+,44-,45-,46+/m1/s1 QISCHUABGXFSHX-VBYDFQJFSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@H](C)OC;CO[C@@H](OC)C;CO[C@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID003336 CID_5484010 Sequoiaflavone "7-o-methylamentoflavone|sequoiaflavone|Sequoiaflavone|7-o-methylamentoflavone(sequoiaflavone)|7-o-methyamentoflavone|7""-o-methylamentoflavone" CID_5484010 CHEMBL255493 SCHEMBL1158361 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O COcccO)ccc6)occc6=O)))cccccc6)ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))O InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 TYUMAYSMJLPFAN-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003337 CID_5491518 Di-O-methylamentoflavone amentoflavone dimethyl ether|di-o-methylamentoflavone CID_5491518 CHEMBL374055 ZINC000044018332 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6))ccc=O)cco6)cccc6O)))OC)))cccccc6O))))ccc=O)cco6)cccc6O)))O InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)25-13-23(37)31-24(38)14-27(40-2)29(32(31)42-25)19-9-16(5-8-20(19)34)26-12-22(36)30-21(35)10-17(33)11-28(30)41-26/h3-14,33-35,38H,1-2H3 SQGLUEWZRKIEGS-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 c=O;cOC;coc;cO IMPPAT3_PHYID003338 CID_102364050 15-Hydroxyimbricatolic acid 15-hydroxy-imbricatolic acid CID_102364050 OCC[C@@H](CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC)C OCC[C@@H]CC[C@H]C=C)CCC[C@]6C)CCC[C@]6C)C=O)OC)))))))))))))))C InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17+,18?,20-,21+/m1/s1 RBLSXVITVQCZSU-VQEIGYSISA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C=C(C)C;COC(C)=O IMPPAT3_PHYID003339 CID_5281627 Hinokiflavone hinokiflavone CID_5281627 CHEMBL291426 CHEBI:5721 ZINC000004098521 SCHEMBL617272 MolPort-006-148-905 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O Occcccc6))ccc=O)cco6)cccc6O))Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H WTDHMFBJQJSTMH-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12 cO;coc;c=O;cOc IMPPAT3_PHYID003340 CHEMSPIDER_4515333 Methyl communate Methyl communate COC(=O)C1(C)CCCC2(C1CCC(=C)C2C/C=C(/C=C)\C)C COC=O)CC)CCCCC6CCC=C)C6C/C=C/C=C))\C)))))))))C InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+ WYJKGKPQXWDIQP-OQLLNIDSSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 COC(C)=O;C=C(C)C;C=C/C(C)=C/C IMPPAT3_PHYID003341 CID_101160945 Methyl isocupressate methyl isocupressate|Methyl isocupressate CID_101160945 C=C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C C=C[C@H]CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)OC)))))))))))))))C InChI=1S/C21H34O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,15,17-18H,1,3,8-14H2,2,4-6H3/t15-,17+,18-,20-,21+/m1/s1 WFJMWMGFBGFWGK-APOUVHJUSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;COC(C)=O IMPPAT3_PHYID003342 CID_261 Butyraldehyde butyraldehyde|butanal CID_261 CHEMBL1478334 CHEBI:15743 ZINC000001529195 H21352682A SCHEMBL807 MolPort-001-783-782 CCCC=O CCCC=O InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID003343 CID_520758 Shyobunol shyobunol|Shyobunol CID_520758 C=CC1(C)CCC(C(C1C(=C)C)O)C(C)C C=CCC)CCCCC6C=C)C)))O))CC)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3 WOULTTPZJDSDEI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;C=C(C)C;CO IMPPAT3_PHYID003344 CID_91747181 Laurenene laurenene|Laurenene CID_91747181 C[C@H]1CCC[C@]2([C@@]34C1=CC[C@@]4(C)CC([C@@H]3CC2)(C)C)C C[C@H]CCC[C@][C@]C7=CC[C@@]5C)CC[C@@H]8CC%11)))C)C))))))))C InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3/t14-,16-,18+,19-,20+/m0/s1 TYDFDHZTDWVUJF-ARSBKQPYSA-N C1CCC2CCC3CCC4CCC(C1)C243 C1CCC2CCC3CCC4CCC(C1)C243 C1=C2CCCCC3CCC4CCC(C1)C234 CC=C(C)C IMPPAT3_PHYID003345 CID_5281617 Genkwanin 4'5-dihydroxy-7-methoxyflavone|genkwanin|puddumetin|Flavone 5,4'-dihydroxy-7-methoxy|Flavone, 5,4' -dihydroxy-7-methoxy|Flavone, 5,4'-dihydroxy-7-methoxy|Flavone,4,5-dihydroxy-7-methoxy|Genkwanin|gengkwanin CID_5281617 CHEMBL210635 CHEBI:75718 ZINC000005732375 5K3I5D6B2B SCHEMBL866123 MolPort-003-665-822 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O COcccO)ccc6)occc6=O)))cccccc6))O InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 JPMYFOBNRRGFNO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003346 CID_18459409 15-Nonacosanol 15-nonacosanol CID_18459409 SCHEMBL2332505 CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))O InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3 KENDAPSPCLAHAG-UHFFFAOYSA-N CO IMPPAT3_PHYID003347 CID_440936 Arbutin arbutin CID_440936 CHEMBL232202 CHEBI:18305 ZINC000000518554 C5INA23HXF SCHEMBL36351 MolPort-001-742-322 OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 BJRNKVDFDLYUGJ-RMPHRYRLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO IMPPAT3_PHYID003348 CID_446925 Lycopene lycopene|lycopene (responsible for the red colour)|lycopene, all-trans CID_446925 CHEMBL501174 CHEBI:15948 ZINC000008214943 SB0N2N0WV6 SCHEMBL20158 MolPort-001-790-546 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=C\CCC=CC)C)))))/C)))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ OAIJSZIZWZSQBC-GYZMGTAESA-N C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID003349 CID_785 Hydroquinone hydroquinone|hydroquinone|Hydroquinone|1,4-benzenediol|Hydroquinone CID_785 CHEMBL537 CHEBI:17594 ZINC000005133378 XV74C1N1AE SCHEMBL15516 MolPort-000-871-937 Oc1ccc(cc1)O Occcccc6))O InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID003350 CID_80131 Methylarbutin methyl-arbutin|methylarbutin|Methylarbutin CID_80131 CHEBI:81207 ZINC000005733445 F9MW5FU0XH SCHEMBL4187272 MolPort-003-984-013 OC[C@H]1O[C@@H](Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 SIXFVXJMCGPTRB-UJPOAAIJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID003351 CID_6427087 (E,Z)-2,4-Decadienal 2,4-decadienal (e,z)|2e,4z-decadienal|( e , z)-2,4-decadienal|(e,z)-2,4-decadienal|( e,e )-decα- 2,4-dienal|( e,z )-decα- 2,4-dienal|(e,z)-2-4-decadienal|(e,z)-2,4-decadienai CID_6427087 ZINC000013433325 SCHEMBL1301734 CCCCC/C=C\C=C\C=O CCCCC/C=C\C=C\C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+ JZQKTMZYLHNFPL-NMMTYZSQSA-N C/C=C\C=C\C=O IMPPAT3_PHYID003352 CID_146102 2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one 2,6-di(t-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one CID_146102 ZINC000005762037 RCK267MPS5 SCHEMBL7213737 MolPort-020-006-184 O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C O=CC=CCC=C6CC)C)C))))C)O)))CC)C)C InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3 DQBHJILNHNRDTM-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC1=CCC=C(C)C1=O;CO IMPPAT3_PHYID003353 CID_7311 2,4-Di-tert-butylphenol 2,4-di-tert.butyl-phenol|2,4-di-tert-butylphenol|2,4-di-t-butylphenol|2,4-Di-tert-butylphenol CID_7311 CHEMBL29873 CHEBI:89188 ZINC000001081075 FOB94G6HZT SCHEMBL109921 MolPort-000-917-830 Oc1ccc(cc1C(C)(C)C)C(C)(C)C Occcccc6CC)C)C))))CC)C)C InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 ICKWICRCANNIBI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID003354 CID_641294 4-Methoxycinnamaldehyde 4-methoxycinnamaldehyde|me ether-3-(4-hydroxyphenyl)-2-propenal|p-methoxycinnamaldehyde|4-methoxy cinnamaldehyde CID_641294 CHEMBL452173 ZINC000001531852 54098389BL SCHEMBL514958 MolPort-001-787-544 COc1ccc(cc1)/C=C/C=O COcccccc6))/C=C/C=O InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ AXCXHFKZHDEKTP-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C=O IMPPAT3_PHYID003355 CID_519908 1,15-Hexadecadiene 1,15 hexadecadiene CID_519908 ZINC000057988929 SCHEMBL1805539 C=CCCCCCCCCCCCCC=C C=CCCCCCCCCCCCCC=C InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-4H,1-2,5-16H2 JEJVUMPKJVMOEZ-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003356 CID_32241 2,6-Diisopropylnaphthalene 2,6 diisopropylnaphtalene|2,6-diisopropylnaphthalene CID_32241 CHEMBL3182870 CHEBI:145669 ZINC000001655713 1X71YEU9QB SCHEMBL181347 MolPort-002-501-683 CC(c1ccc2c(c1)ccc(c2)C(C)C)C CCcccccc6)cccc6)CC)C))))))))))C InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3 GWLLTEXUIOFAFE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003357 CID_89309 2-Ethylhexyl laurate 2-ethylhexyl laurate CID_89309 8J6M396U72 SCHEMBL55305 CCCCCCCCCCCC(=O)OCC(CCCC)CC CCCCCCCCCCCC=O)OCCCCCC))))CC InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3 LWLRMRFJCCMNML-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003358 CID_8346 Dioctyl phthalate dioctyl phthalate|Dioctyl phthalate CID_8346 CHEMBL1409747 CHEBI:34679 ZINC000008437697 8X3RJ0527W SCHEMBL23053 MolPort-003-931-318 CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC CCCCCCCCOC=O)cccccc6C=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 MQIUGAXCHLFZKX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID003359 CID_460897 5-Galloylshikimic acid 3-o-galloylshikimic acid CID_460897 CHEMBL289369 ZINC000006524391 9XEH2JM56J MolPort-005-945-490 O[C@@H]1C=C(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O O[C@@H]C=CC[C@H][C@@H]6O))OC=O)cccO)ccc6)O))O)))))))))C=O)O InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-3,9-10,12,15-19H,4H2,(H,20,21)/t9-,10-,12-/m1/s1 NTNQTAISNHFKRA-CKYFFXLPSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(OC1CC=CCC1)c1ccccc1 CO;CC(C(=O)O)=CC;cC(=O)OC;cO IMPPAT3_PHYID003360 CID_780 Homogentisic acid homogentisic acid|2,5-dihydroxyphenylacetic acid CID_780 CHEBI:44747 ZINC000000388428 NP8UE6VF08 SCHEMBL155333 MolPort-003-936-134 OC(=O)Cc1cc(O)ccc1O OC=O)CcccO)ccc6O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID003361 CID_5352703 (E)-1,11-Tridecadiene-3,5,7,9-tetrayne trideca-1,11-dien-3,5,7,9-tetrayne|(11-z) trideca-1,11-diene-3,5,7,9-tetrayne|(e)-1,11-tridecadiene-3,5,7,9-tetrayne|1,11-tridecadiene-3,5,7,9-tetrayne|1,11-tridecadien-3,5,7,9-tetrayne (i) CID_5352703 C/C=C\C#CC#CC#CC#CC=C C/C=C\C#CC#CC#CC#CC=C InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4- KBEMPFYJJCTZIG-XQRVVYSFSA-N C=CC#CC#CC#CC#C/C=C\C IMPPAT3_PHYID003362 CID_100528 Arctiin arctiin|arctigenin-4'-glucoside(arctiin)|arctigenin-4'-glucoside(arctiin) CID_100528 CHEMBL388452 CHEBI:80793 ZINC000028820378 TM5RQ949K7 SCHEMBL381867 MolPort-001-740-689 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 XOJVHLIYNSOZOO-SWOBOCGESA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;COC(=O)C IMPPAT3_PHYID003363 CID_442173 Bakkenolide A fukinanolide|Fukinanolide CID_442173 CHEBI:2984 ZINC000004098028 T86ZPP5FMQ SCHEMBL20225099 MolPort-028-600-138 C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C C[C@H]CCC[C@H][C@]6C)C[C@@]C5)C=O)OCC5=C InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1 OVXAYHNZXBOVPV-QMGNLALYSA-N CC1CCC(C)C12CC1CCCCC1C2 CC1COC(O)C12CC1CCCCC1C2 C=C1COC(=O)C12CC1CCCCC1C2 COC(=O)C;C=C(C)C IMPPAT3_PHYID003364 CID_5317414 Fukinone fukinone|Fukinone CID_5317414 75K4CFH63H CC(=C1C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O)C CC=CC[C@]C)[C@@H]C)CCC[C@@H]6CC%10=O)))))))))))C InChI=1S/C15H24O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h11-12H,5-9H2,1-4H3/t11-,12+,15+/m0/s1 HMLGXKHWABZSIS-YWPYICTPSA-N CC1CC2CCCCC2CC1C CC1CC2CCCCC2CC1O C=C1CC2CCCCC2CC1=O CC(=O)C(=C(C)C)C IMPPAT3_PHYID003365 CID_46173976 Lappaol A lappaol a|Lappaol A CID_46173976 CHEBI:81273 ZINC000056874733 YU544603T7 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 PYLYQTVVQXPBIJ-OUZJQUPYSA-N CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1ccccc1 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID003366 CID_46173977 Lappaol B lappaol b|Lappaol B CID_46173977 CHEBI:81274 ZINC000056874735 E9QPE836PM COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 KNSPNZVXPUCWMJ-WHNHDLKRSA-N CC1CCC(CC2CCCCC2)C1CC1CCC2CC(C3CCCCC3)CC2C1 OC1OCC(CC2CCCCC2)C1CC1CCC2OC(C3CCCCC3)CC2C1 O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)CC(c1ccccc1)O2 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID003367 CID_46173978 Lappaol C lappaol c|Lappaol C CID_46173978 CHEBI:81275 9R9RZN471Y COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 BWOAMGHNXHLWMX-BAOMQRJLSA-N CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCCC1 OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCCC1 O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1ccccc1 cOC;cO;CO;COC(=O)C IMPPAT3_PHYID003368 CID_73425499 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-(2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)-5-methoxyphenyl)methyl)- lappaol d|Lappaol D CID_73425499 FTI1E186L5 COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3/t20-,21+,23?,29?/m0/s1 HDTODGZKAUQBPM-DVYQMHLFSA-N CC1CCC(CC2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1OCC(CC2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 O=C1OCC(Cc2ccccc2)C1Cc1cccc(CCc2ccccc2)c1 cOC;cO;CO;COC(=O)C IMPPAT3_PHYID003369 CID_73425454 Lappaol E lappaol e|Lappaol E CID_73425454 8882OGD76K COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)CO)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O COcccccc6OCCcccccc6)OC)))O)))))O))CO)))))))C[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O InChI=1S/C30H34O10/c1-36-25-12-18(4-7-22(25)32)11-21-20(16-39-30(21)35)10-17-5-9-24(27(13-17)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1 ASYBYLYCBSRGRZ-KWCNVUSUSA-N CC1CCC(CC2CCC(CCCC3CCCCC3)CC2)C1CC1CCCCC1 OC1OCC(CC2CCC(OCCC3CCCCC3)CC2)C1CC1CCCCC1 O=C1OCC(Cc2ccc(OCCc3ccccc3)cc2)C1Cc1ccccc1 cOC;cO;CO;COC(=O)C IMPPAT3_PHYID003370 CID_73425459 Lappaol F lappaol f|Lappaol F CID_73425459 ZINC000085644746 5CE539C44W OC[C@H]1c2cc(C[C@H]3C(=O)OC[C@@H]3Cc3cc(OC)c4c(c3)[C@H](CO)[C@H](O4)c3ccc(c(c3)OC)O)cc(c2O[C@@H]1c1ccc(c(c1)OC)O)OC OC[C@H]cccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O[C@@H]9cccccc6)OC)))O))))))))OC InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1 YXNKOCZXAVTXTG-NYGVLQSXSA-N CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCC2CC(C3CCCCC3)CC2C1 OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCC2OC(C3CCCCC3)CC2C1 O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1ccc2c(c1)CC(c1ccccc1)O2 CO;cOC;cO;COC(=O)C IMPPAT3_PHYID003371 CID_24758070 3,4-Bis[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one lappaol h CID_24758070 OCC(C(c1ccc(c(c1)OC)O)O)c1cc(CC2C(=O)OCC2Cc2cc(OC)c(c(c2)C(C(c2ccc(c(c2)OC)O)O)CO)O)cc(c1O)OC OCCCcccccc6)OC)))O)))))O))cccCCC=O)OCC5CcccOC))ccc6)CCcccccc6)OC)))O)))))O))CO))))O))))))))))))ccc6O))OC InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3 ZBAWFXNLUOUBMU-UHFFFAOYSA-N CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1 OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1 O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1cccc(CCc2ccccc2)c1 CO;cOC;cO;COC(=O)C IMPPAT3_PHYID003372 CID_119205 Matairesinol --matairesinol|matairesinol|Matairesinol|matairesinol|(-)-matairesinol CID_119205 CHEMBL425148 CHEBI:6698 ZINC000001595957 XLW63P8WUA SCHEMBL120499 MolPort-001-742-464 COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O COcccccc6O))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 MATGKVZWFZHCLI-LSDHHAIUSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;cO;COC(=O)C IMPPAT3_PHYID003373 CID_182071 Arctic acid arctic acid CID_182071 R125JFP8TN CC#Cc1ccc(s1)c1ccc(s1)C(=O)O CC#Cccccs5)ccccs5)C=O)O InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14) SJVJMFXCINSXFF-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC(=O)O IMPPAT3_PHYID003374 CID_71587385 Arctic acid B arctic acid b CID_71587385 5TG7A4P0YM CC#Cc1ccc(s1)c1ccc(s1)C(=O)C(=O)O CC#Cccccs5)ccccs5)C=O)C=O)O InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16) MGYRUJYDDGLKCS-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC(=O)C(=O)O IMPPAT3_PHYID003375 CID_71587384 Arctic acid C arctic acid c CID_71587384 E8I75C0IAK CC#Cc1ccc(s1)c1ccc(s1)C(C(=O)O)O CC#Cccccs5)ccccs5)CC=O)O))O InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16) YUIKESNQNJLOMW-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;CC(=O)O;CO IMPPAT3_PHYID003376 CID_13779265 Arctinal arctinal CID_13779265 CHEMBL3957584 OAV127GEXU CC#Cc1ccc(s1)c1ccc(s1)C=O CC#Cccccs5)ccccs5)C=O InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3 ZEAXBOPUTILUGH-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC=O IMPPAT3_PHYID003377 CID_13939273 Arctinol A arctinol a CID_13939273 10Q5L8L64K CC#Cc1ccc(s1)c1ccc(s1)CO CC#Cccccs5)ccccs5)CO InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3 APCVAJQBZZMWEY-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;CO IMPPAT3_PHYID003378 CID_46842526 Arctinol B arctinol b CID_46842526 CHEMBL3926695 E263X00IUY MolPort-035-706-305 CC#Cc1ccc(s1)c1ccc(s1)C(CO)O CC#Cccccs5)ccccs5)CCO))O InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3 RVVLUQPXASICPK-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;CO IMPPAT3_PHYID003379 CID_71587386 Arctinone A arctinone a CID_71587386 A50WLS49HI CC#Cc1ccc(s1)c1ccc(s1)C(=O)CO CC#Cccccs5)ccccs5)C=O)CO InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3 SZHJGTIWJLCSCZ-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC(C)=O;CO IMPPAT3_PHYID003380 CID_10014817 Arctinone b arctinone b CID_10014817 40J0WA6649 CC#Cc1ccc(s1)c1ccc(s1)C(=O)C CC#Cccccs5)ccccs5)C=O)C InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3 UPOWHCBUDJLAIB-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC(C)=O IMPPAT3_PHYID003381 CID_13856336 Lappaphen-a lappaphen a|lappaphen-a CID_13856336 CC#Cc1ccc(s1)c1ccc(s1)C(=O)C[C@@]1(O)C(=O)O[C@H]2C1CCC(=C)[C@@H]1[C@@H]2C(=C)CC1 CC#Cccccs5)ccccs5)C=O)C[C@@]O)C=O)O[C@H]C5CCC=C)[C@@H][C@@H]7C=C)CC5 InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19?,24+,25+,27+/m1/s1 WKQBNYGTPIGLMV-URGBRTDYSA-N CC(CC1C(C)CC2C1CCC(C)C1CCC(C)C12)C1CCC(C2CCCC2)C1 CC1CCC2C(CC(O)C3CCC(C4CCCS4)S3)C(O)OC2C2C(C)CCC12 C=C1CCC2C(CC(=O)c3ccc(-c4cccs4)s3)C(=O)OC2C2C(=C)CCC12 cC#CC;csc;cC(C)=O;CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID003382 CID_71587387 Methyl arctate B methyl arctate-b CID_71587387 ZINC000014620083 36WKN1THTG CC#Cc1ccc(s1)c1ccc(s1)C(=O)C(=O)OC CC#Cccccs5)ccccs5)C=O)C=O)OC InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3 ALURPXNWYGHPFR-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC;csc;cC(=O)C(=O)OC IMPPAT3_PHYID003383 CID_64981 Arctigenin (-)-arctigenin|arctigenin CID_64981 CHEMBL435734 CHEBI:79 ZINC000001615344 U76MR9VS6M SCHEMBL381820 MolPort-001-742-543 COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O COcccccc6OC)))))C[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 NQWVSMVXKMHKTF-JKSUJKDBSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;COC(=O)C;cO IMPPAT3_PHYID003384 CID_73425485 Arctignan A arctignan a CID_73425485 I4VE1O81QJ COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)CO)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O COcccccc6OCCcccccc6)OC)))O)))))O))CO)))))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O InChI=1S/C30H34O10/c1-36-25-12-17(4-7-22(25)32)10-20-16-39-30(35)21(20)11-18-5-9-24(27(13-18)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1 OPORLFDQDFWPDD-KWCNVUSUSA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CCCC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OCCC2CCCCC2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OCCc2ccccc2)cc1 cOC;cO;CO;COC(=O)C IMPPAT3_PHYID003385 CID_73425486 Arctignan B arctignan b CID_73425486 PG361FEC2M COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)C(C(=O)c1ccc(c(c1)OC)O)CO COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CC=O)cccccc6)OC)))O))))))CO InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22?/m0/s1 GOKVVQBVCONTLA-RJKSWSIASA-N CC(CC1CCCC(CC2CCC(C)C2CC2CCCCC2)C1)C1CCCCC1 OC(CC1CCCC(CC2COC(O)C2CC2CCCCC2)C1)C1CCCCC1 O=C(Cc1cccc(CC2COC(=O)C2Cc2ccccc2)c1)c1ccccc1 cOC;cO;CO;COC(=O)C;cC(C)=O IMPPAT3_PHYID003386 CID_73425487 Arctignan C arctignan c CID_73425487 YK3O2BC5WZ COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)C(C(=O)c1ccc(c(c1)OC)O)CO COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CC=O)cccccc6)OC)))O))))))CO InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22?/m0/s1 CXFUYRRLYOTRBZ-RJKSWSIASA-N CC(CC1CCCC(CC2C(C)CCC2CC2CCCCC2)C1)C1CCCCC1 OC(CC1CCCC(CC2C(CC3CCCCC3)COC2O)C1)C1CCCCC1 O=C(Cc1cccc(CC2C(=O)OCC2Cc2ccccc2)c1)c1ccccc1 cOC;cO;CO;COC(=O)C;cC(C)=O IMPPAT3_PHYID003387 CID_73425493 Arctignan D arctignan d CID_73425493 Q85JI2VL1N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO COcccC[C@H]COC=O)[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28?,29-,36?,38+/m0/s1 YUHXLTKARLJXBV-FGEPHIOBSA-N CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCC2CC(C3CCCCC3)CC2C1 OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCC2OC(C3CCCCC3)CC2C1 O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1ccc2c(c1)CC(c1ccccc1)O2 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID003388 CID_73425494 Arctignan E arctignan e CID_73425494 98Y1GGN1XX COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO COcccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28?,29-,36?,38+/m0/s1 BQAUNBCJFDCZFB-FGEPHIOBSA-N CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1 OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1 O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1cccc(CCc2ccccc2)c1 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID003389 CID_3083466 (-)-Neoarctin B neoarctin b|Neoarctin B CID_3083466 ZINC000085530965 224E4X4191 MolPort-047-581-949 COc1cc(ccc1c1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)O)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)O COcccccc6cccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O)))))))))))))))))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))O InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1 TYEFCPJCPSRVMT-DSOCELCXSA-N CC1CCC(CC2CCC(C3CCC(CC4CCC(C)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1 OC1OCC(CC2CCC(C3CCC(CC4COC(O)C4CC4CCCCC4)CC3)CC2)C1CC1CCCCC1 O=C1OCC(Cc2ccc(-c3ccc(CC4COC(=O)C4Cc4ccccc4)cc3)cc2)C1Cc1ccccc1 cOC;cO;COC(=O)C IMPPAT3_PHYID003390 CID_12305110 Calendol Psi-Taraxasterol|ψ-taraxasterol|calendol|γ-taraxasterol|pseudotaraxasterol|Pseudotaraxasterol|gamma-taraxasterol CID_12305110 ZINC000033650200 MolPort-035-706-315 CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=CC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 NGFFRJBGMSPDMS-ZJJHUPNDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID003391 CID_5320506 Petasitolone petasitolone CID_5320506 CHEBI:173720 ZINC000033833282 05X5L9F9XM O=C1C[C@H]2CCC[C@@H]([C@]2(C=C1C(O)(C)C)C)C O=CC[C@H]CCC[C@@H][C@]6C=C%10CO)C)C))))C))C InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m0/s1 LYFRYUAWUBLCKH-FIXISWKDSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C(C)=CC;CO IMPPAT3_PHYID003392 CID_111647 2-Methoxy-3-(4-methylpentyl)pyrazine 2-methoxy-3-pyrazine CID_111647 CHEMBL94998 ZINC000005759053 SCHEMBL5175641 COc1nccnc1CCCC(C)C COcnccnc6CCCCC)C InChI=1S/C11H18N2O/c1-9(2)5-4-6-10-11(14-3)13-8-7-12-10/h7-9H,4-6H2,1-3H3 HQNJHPJFKOLFHC-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID003393 CID_17898 2-Methoxy-3-methylpyrazine 2-methoxy-3-methylpyrazine CID_17898 CHEMBL329881 ZINC000000405269 04O7CN9Q85 SCHEMBL422296 MolPort-003-894-598 COc1nccnc1C COcnccnc6C InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 VKJIAEQRKBQLLA-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID003394 CID_5352708 (Z,Z)-1,3,11-Tridecatriene-5,7,9-triyne 1,3,11-tridecatriene-5,7,9-triyne|1,3,1,1-tridecatriene|trideca-1,3,11-trien-5,7,9-triyne CID_5352708 C=C/C=C\C#CC#CC#C/C=C\C C=C/C=C\C#CC#CC#C/C=C\C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5- KAGUESUDHDXNCN-PEPZGXQESA-N C=C/C=C\C#CC#CC#C/C=C\C IMPPAT3_PHYID003395 CID_33135 2-Ethyl-3-methoxypyrazine 2-alkyl-3-methoxypyrazine CID_33135 CHEMBL328465 ZINC000000409299 ZBM5LD0WE9 SCHEMBL1607631 MolPort-000-155-291 COc1nccnc1CC COcnccnc6CC InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 DPCILIMHENXHQX-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID003396 CID_5363398 1,11-Tridecadiene 1,11-tridecadiene CID_5363398 SCHEMBL10630524 C=CCCCCCCCC/C=C/C C=CCCCCCCCC/C=C/C InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+ NJHSLELGHIYEBI-GQCTYLIASA-N C=CC;C/C=C/C IMPPAT3_PHYID003397 CID_53791253 Nona-1,3,5,7-tetraene 3,5,7,9-tetrayne CID_53791253 CC=CC=CC=CC=C CC=CC=CC=CC=C InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h3-9H,1H2,2H3 HRRORGQIZRYJFZ-UHFFFAOYSA-N C=CC=CC=CC=CC IMPPAT3_PHYID003398 CID_6590 Isobutyric acid 2-methyl-propanoic-acid|2-methyl-propionic-acid|isobutyrate|isobutyric acid|isobutyric-acid|2-methyl-propionicacid|2-methylpropanoic acid CID_6590 CHEMBL108778 CHEBI:16135 ZINC000000901420 8LL210O1U0 SCHEMBL3662 MolPort-001-783-185 CC(C(=O)O)C CCC=O)O))C InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) KQNPFQTWMSNSAP-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003399 CID_10362 Cyclohexanone, 2-methyl-5-(1-methylethyl)- carvomenthone CID_10362 CHEBI:167371 SCHEMBL812088 MolPort-005-939-961 CC(C1CCC(C(=O)C1)C)C CCCCCCC=O)C6))C)))))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3 GCRTVIUGJCJVDD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID003400 CID_19773 2,6,10-Trimethyldodecane 2,6,10-trimethyl-dodecane|2,6,10-trimethyldodecane|2,6,10-trimethyl dodecane|farnesane|2,6,10-Trimethyldodecane CID_19773 CHEBI:36756 8X81V0IT6Q SCHEMBL1269942 MolPort-003-913-783 CCC(CCCC(CCCC(C)C)C)C CCCCCCCCCCCC)C)))))C)))))C InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3 YFHFHLSMISYUAQ-UHFFFAOYSA-N IMPPAT3_PHYID003401 CID_595133 beta-Panasinsene (-)-beta-panasinsene|beta-Panasinsene|panasinsene, beta-|panasinsene,beta-|β-panasinsene|β -panasinsene|beta-Panasinsene CID_595133 C=C1CCCC2(C31CC(C3CC2)(C)C)C C=CCCCCC6CCC4CC7)))C)C))))C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3 LTMKWDWWHXRNMO-UHFFFAOYSA-N CC1CCCC2CCC3CCC123 CC1CCCC2CCC3CCC123 C=C1CCCC2CCC3CCC123 C=C(C)C IMPPAT3_PHYID003402 CID_142131 3,4-Octadiene, 7-methyl- 7-methyl 3,4-octadiene CID_142131 SCHEMBL4888755 CCC=C=CCC(C)C CCC=C=CCCC)C InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h5,7,9H,4,8H2,1-3H3 GOFRIZQMGVLGIN-UHFFFAOYSA-N CC=C=CC IMPPAT3_PHYID003403 CID_299882 1,3-Cyclooctadiene 1,3-cyclooctadiene CID_299882 SCHEMBL29665 MolPort-003-910-795 C1CCC=CC=CC1 CCCC=CC=CC8 InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2- RRKODOZNUZCUBN-CCAGOZQPSA-N C1CCCCCCC1 C1CCCCCCC1 C1=CCCCCC=C1 CC=CC=CC IMPPAT3_PHYID003404 CID_91751356 15-Copaenol 15-copaenol CID_91751356 OC[C@@]12CCC(C3C1CC=C(C23)C)C(C)C OC[C@@]CCCCC6CC=CC%106)C))))))CC)C InChI=1S/C15H24O/c1-9(2)11-6-7-15(8-16)12-5-4-10(3)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3/t11?,12?,13?,14?,15-/m0/s1 FJQZXWCSOKYVLO-MWHZVNNOSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CO;CC=C(C)C IMPPAT3_PHYID003405 CID_5368798 (E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol santalol|-santalol CID_5368798 SCHEMBL301321 MolPort-006-148-611 OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C OC/C=C/CCCC)CCCCC6=C))C5)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+ OJYKYCDSGQGTRJ-VZUCSPMQSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID003406 CID_28813 Butyl isobutyl phthalate butyl isobutyl phthalate CID_28813 CHEMBL4071043 ZINC000002017478 ZFJ3BJ8E4K SCHEMBL11996440 MolPort-006-122-381 CCCCOC(=O)c1ccccc1C(=O)OCC(C)C CCCCOC=O)cccccc6C=O)OCCC)C InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3 UVIVWIFUPKGWGF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID003407 CHEMSPIDER_10381427 (3E,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene (3e,5e,8e)-3,7,11-trimethyl-1,3,5,8,10-dodecapentaene C=C/C(=C/C=C/C(/C=C/C=C(C)C)C)/C C=C/C=C/C=C/C/C=C/C=CC)C)))))C)))))/C InChI=1S/C15H22/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-12,15H,1H2,2-5H3/b11-7+,12-8+,14-10+ DSZALOUXXLZEOV-RTUJYPGXSA-N C=C/C(C)=C/C=C/C;C/C=C/C=C(C)C IMPPAT3_PHYID003408 CID_537551 3,4-Dimethyl-3-cyclohexenylmethanal 3,4-dimethyl-cyclohexen-l-carboxaldehyde|3,4-Dimethyl-3-cyclohexenylmethanal CID_537551 SCHEMBL6905356 MolPort-019-922-772 O=CC1CCC(=C(C1)C)C O=CCCCC=CC6)C))C InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3 NOJNKSAQZMVMFF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC(C)=C(C)C IMPPAT3_PHYID003409 CID_5281423 Arctiopicrin arctiopicrin CID_5281423 CHEBI:2810 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(CO)C OC/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C/CC\%13)))/C)))OC=O)CCO))C InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1 VOOFFTMORIBISQ-UMRVURNHSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C;CC(=O)OC IMPPAT3_PHYID003410 CID_65373 Secoisolariciresinol --secoisolariciresinol|(-)-secoisolariciresinol|secoisolariciresinol CID_65373 CHEMBL368347 CHEBI:65004 ZINC000002020114 M8QRJ7JEJH SCHEMBL12427083 MolPort-003-937-677 OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O OC[C@@H][C@@H]Ccccccc6)OC)))O))))))CO)))Ccccccc6)OC)))O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 PUETUDUXMCLALY-HOTGVXAUSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 c1ccc(CCCCc2ccccc2)cc1 CO;cOC;cO IMPPAT3_PHYID003411 CID_688492 Dehydrovomifoliol (+)-dehydrovomifoliol|6-hydroxy-3-oxo-alpha-ionone|dehydrovomifoliol|Dehydrovomifoliol|dehydrovomifoliol (7-hydroxy-3-oxo-α-ionone) CID_688492 CHEMBL461278 CHEBI:4372 ZINC000000057359 SCHEMBL15994623 CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C CC=O)/C=C/[C@@]O)C=CC=O)CC6C)C)))))C InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 JJRYPZMXNLLZFH-URWSZGRFSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)/C=C/C;CO;CC(=O)C=C(C)C IMPPAT3_PHYID003412 CID_16215736 Diarctigenin diarctigenin CID_16215736 ZINC000095099095 HC1O9LXQ32 COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)c1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)OC COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))cccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))OC InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1 XYMRYKOVQDOJFH-VZNYXHRGSA-N CC1CCC(CC2CCCCC2)C1CC1CCCC(C2CCCC(CC3C(C)CCC3CC3CCCCC3)C2)C1 OC1OCC(CC2CCCCC2)C1CC1CCCC(C2CCCC(CC3C(CC4CCCCC4)COC3O)C2)C1 O=C1OCC(Cc2ccccc2)C1Cc1cccc(-c2cccc(CC3C(=O)OCC3Cc3ccccc3)c2)c1 COC(=O)C;cOC;cO IMPPAT3_PHYID003413 CID_479756 Wikstromol Wikstromol|wikstromol|dibenzylbutyrolactone|nortrachelogenin (+) CID_479756 CHEMBL453799 ZINC000000900254 5HG1T9G09U COc1cc(ccc1O)C[C@@H]1COC(=O)[C@@]1(O)Cc1ccc(c(c1)OC)O COcccccc6O))))C[C@@H]COC=O)[C@@]5O)Ccccccc6)OC)))O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1 ZITBJWXLODLDRH-JLTOFOAXSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID003414 CID_5281773 Forsythiaside forsythiaside CID_5281773 CHEMBL504363 CHEBI:5160 ZINC000008234345 OUH5BQ893P SCHEMBL3318896 MolPort-001-741-410 O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 DTOUWTJYUCZJQD-UJERWXFOSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1COC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1COC1CCCCO1 c/C=C/C(=O)OC;CO[C@@H](C)OC;CO;cO IMPPAT3_PHYID003415 CID_5317025 Linarin acacetin-7-o-beta-rutinoside|acacetin-7-rutinoside|acaciin|linarin|Linarin|linarin (acacetin 7-rutinoside)|linarine CID_5317025 CHEMBL509502 ZINC000004349491 HBH2I685IU SCHEMBL1155704 MolPort-000-775-867 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 YFVGIJBUXMQFOF-PJOVQGMDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;c=O;coc;cO;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID003416 CID_114829 Liquiritigenin 5-deoxyflavanone|74-dihydroxyflavanone|isoflavone-liquiritigenin|liquiritigenin|liquirtigenin|Liquiritigenin|liquiritigenin dihydroxyflavonone) CID_114829 CHEMBL252642 CHEBI:28777 ZINC000000985403 T194LKP9W6 SCHEMBL74552 MolPort-002-511-352 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O Occcccc6))[C@@H]CC=O)ccO6)cccc6))O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 FURUXTVZLHCCNA-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID003417 CID_503737 Liquiritin liquiritin|liquiritoside|Liquiritin CID_503737 CHEMBL511995 CHEBI:80845 ZINC000008829785 T0O79T74CD MolPort-020-005-640 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 DEMKZLAVQYISIA-ZRWXNEIDSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC;cO IMPPAT3_PHYID003418 CID_100332 Loliolide loliolide|Loliolide|digiprolactone (loliolide)|(-)-loliolide|(-)loliolide CID_100332 CHEMBL227113 CHEBI:69774 ZINC000001565391 U3BB4IM281 SCHEMBL789415 MolPort-028-609-996 O[C@@H]1C[C@@]2(C)OC(=O)C=C2C(C1)(C)C O[C@@H]C[C@@]C)OC=O)C=C5CC9)C)C InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1 XEVQXKKKAVVSMW-WRWORJQWSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCCCC2O1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID003419 CID_14162547 Melitensin melitensin|Melitensin CID_14162547 CHEMBL513441 ZINC000034239537 OCC(=C)[C@@H]1[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C[C@@]1(C)C=C)O)C OCC=C)[C@@H][C@H]OC=O)[C@H][C@@H]5[C@H]C[C@@]9C)C=C))))O)))C InChI=1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1 BJNRYKWHTCAVLA-JSXSYOHWSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1CC2CCCCC2O1 CO;C=C(C)C;COC(=O)C;C=CC IMPPAT3_PHYID003420 CID_46173974 Neoarctin A neoarctin a CID_46173974 CHEBI:81271 COc1cc(ccc1Oc1ccc(cc1OC)CC1C(=O)OCC1Cc1cc(OC)c(c(c1)OC)O)CC1C(=O)OCC1Cc1ccc(c(c1)OC)OC COcccccc6Occcccc6OC))))CCC=O)OCC5CcccOC))ccc6)OC)))O))))))))))))))))))))CCC=O)OCC5Ccccccc6)OC)))OC InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3 UZWZHUIBKPSRGH-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCC(CC3C(C)CCC3CC3CCCCC3)CC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCC(CC3C(CC4CCCCC4)COC3O)CC2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(Oc2ccc(CC3C(=O)OCC3Cc3ccccc3)cc2)cc1 cOC;cO;COC(=O)C;cOc IMPPAT3_PHYID003421 CID_6440861 [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate onopordopicrin|Onopordopicrin CID_6440861 CHEMBL522604 ZINC000033955026 OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)CO OC/C=C/[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C\CC\%13)))/C)))OC=O)C=C)CO InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1 NOZAJYKZMCFNFG-DGKKXOEVSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C/C)C;C=C1CCOC1=O;C/C=C(/C)C;C=C(C)C(=O)OC IMPPAT3_PHYID003422 CID_5280781 biochanin A 7-O-beta-D-glucoside biochanin a 7-glucoside|biochanin a-7-o-glucoside|biochanin a-7-o-glucoside|biochanin-a-7-o-glucoside|sissostrin|sissotrin|Sissotrin|sissotrin (biochanin a-7- glucoside) CID_5280781 CHEMBL3426809 CHEBI:28751 ZINC000004096693 2F2SK16U1X MolPort-001-740-607 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 LFEUICHQZGNOHD-RECXWPGBSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID003423 CID_452855 Trachelogenin trachelogenin|Trachelogenin CID_452855 CHEMBL491178 CHEBI:9647 ZINC000003589244 379VHZ3K1I SCHEMBL3980011 MolPort-039-339-163 COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O COcccccc6OC)))))C[C@H]COC=O)[C@]5O)Ccccccc6)OC)))O InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1 YFVZKLQNMNKWSB-BTYIYWSLSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;COC(=O)C;CO;cO IMPPAT3_PHYID003424 CID_13856337 Lappaphen-b lappaphen-b CID_13856337 CC#Cc1ccc(s1)c1ccc(s1)C(=O)C[C@]1(O)C(=O)O[C@H]2C1CCC(=C)[C@@H]1[C@@H]2C(=C)CC1 CC#Cccccs5)ccccs5)C=O)C[C@]O)C=O)O[C@H]C5CCC=C)[C@@H][C@@H]7C=C)CC5 InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19?,24+,25+,27-/m1/s1 WKQBNYGTPIGLMV-QRRMNICLSA-N CC(CC1C(C)CC2C1CCC(C)C1CCC(C)C12)C1CCC(C2CCCC2)C1 CC1CCC2C(CC(O)C3CCC(C4CCCS4)S3)C(O)OC2C2C(C)CCC12 C=C1CCC2C(CC(=O)c3ccc(-c4cccs4)s3)C(=O)OC2C2C(=C)CCC12 cC#CC;csc;cC(C)=O;CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID003425 CID_73466 Monotropein monotropein|Monotropein CID_73466 CHEBI:6988 ZINC000004098344 0Y61M84O2T SCHEMBL422339 MolPort-020-005-981 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]O)CO))C=C5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 HPWWQPXTUDMRBI-NJPMDSMTSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C=COC(OC3CCCCO3)C2C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=CC IMPPAT3_PHYID003426 CID_5282160 Quercimeritrin quercimeritrin|quercetin-7-0-glucoside|quercetin-7-o-beta-d-glucoside|quercetin -7-o-glucoside|quercetin-7-o-glucoside CID_5282160 CHEMBL248726 CHEBI:28529 ZINC000004654813 177033M1DL SCHEMBL1305182 MolPort-002-512-139 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 BBFYUPYFXSSMNV-HMGRVEAOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID003427 CID_102120031 Unedoside unedoside|Unedoside CID_102120031 ZINC000255207567 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@H]2O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O9/c15-3-5-8(17)9(18)10(19)14(21-5)23-13-6-4(1-2-20-13)7(16)12-11(6)22-12/h1-2,4-19H,3H2/t4-,5-,6+,7+,8-,9+,10-,11-,12+,13+,14+/m1/s1 DRXHHSWFGHCUGX-IMOIEGEGSA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID003428 CID_547 3,4-Dihydroxyphenylacetic acid homoprotocatechuic acid CID_547 CHEMBL1284 CHEBI:41941 ZINC000000388555 KEX5N0R4N5 SCHEMBL36348 MolPort-001-790-954 OC(=O)Cc1ccc(c(c1)O)O OC=O)Ccccccc6)O))O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID003429 CID_873 3-(2-Hydroxyphenyl)propanoic acid melilotic acid|Melilotic acid CID_873 CHEBI:16104 ZINC000000153019 CN1RK42MAD SCHEMBL35529 MolPort-000-141-753 OC(=O)CCc1ccccc1O OC=O)CCcccccc6O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) CJBDUOMQLFKVQC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID003430 CID_23696393 Koprutin koprutin|quercetin-3-o-rhamnoglucoside|quercetin-3-rhamnoglucoside|Quercetin-3-rhamnoglucoside CID_23696393 OS(=O)(=O)O.Oc1cc([O-])c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.[Na+] OS=O)=O)O.Occc[O-])ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O.[Na+] InChI=1S/C27H30O16.Na.H2O4S/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;1-5(2,3)4/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;;(H2,1,2,3,4)/q;+1;/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;/m0../s1 NFRDITFSDGVRKK-VBXOIZFTSA-M CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 O=S(=O)(O)O;cO;c[O-];coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;[Na+] IMPPAT3_PHYID003431 CID_5364919 cis-2-Penten-1-ol (z)-2-pentenol|cis-2-penten-1-ol|cis-2-pentenol|(z)-2-penten-1-ol|(z)-pent-2-en-1-ol|(z)- pent-2-en-1-ol CID_5364919 CHEMBL2269088 CHEBI:145352 ZINC000005224689 QNC2NB53MJ SCHEMBL310061 MolPort-000-150-381 CC/C=C\CO CC/C=C\CO InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3- BTSIZIIPFNVMHF-ARJAWSKDSA-N C/C=C\C;CO IMPPAT3_PHYID003432 CID_11173 3-Methyl-2-buten-1-OL 3-methyl-2-buten-1-ol|3-methyl-but-2-en-1-ol|3-methyl-2-buten-1-ol|3-methylbut-2-en-1-ol|prenol (3-methylbut-2-en-1-01)|(e)-3-methyl-2-butenol|3-methyl-2-buten-1-ol (syn.4 prenol)|3-methyl-2-buten-1-ol b|3-methyl-2-butenol|prenol CID_11173 CHEMBL3184952 CHEBI:16019 ZINC000000897129 55MY0HM445 SCHEMBL115620 MolPort-001-793-102 OCC=C(C)C OCC=CC)C InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 ASUAYTHWZCLXAN-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID003433 CID_7976 2-Methylpyrazine 2-methylpyrazine|2-methylpyrazine|methylpyrazine CID_7976 CHEMBL479791 CHEBI:89015 ZINC000001661081 RVC6500U9C SCHEMBL12345 MolPort-000-157-481 Cc1cnccn1 Cccnccn6 InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 CAWHJQAVHZEVTJ-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003434 CID_7923 Maleic anhydride maleic anhydride CID_7923 CHEMBL374159 CHEBI:474859 ZINC000008100874 V5877ZJZ25 SCHEMBL191 MolPort-001-783-792 O=C1C=CC(=O)O1 O=CC=CC=O)O5 InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H FPYJFEHAWHCUMM-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)O1 O=C1C=CC(=O)O1 O=C1C=CC(=O)O1 IMPPAT3_PHYID003435 CID_5284503 trans-3-Hexen-1-ol trans-hex-3-en-1-ol|(e)-3-hexen-1-ol|(e)-hex-3-en-1-ol|(e)-3-hexen-1-o1|(e)-3-hexen-l-ol|trans-3-hexen-1-ol CID_5284503 CHEMBL3184538 CHEBI:147326 ZINC000001531144 4E0NFR5B3U SCHEMBL96295 MolPort-001-792-033 OCC/C=C/CC OCC/C=C/CC InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+ UFLHIIWVXFIJGU-ONEGZZNKSA-N CO;C/C=C/C IMPPAT3_PHYID003436 CID_7970 3-Methylpyridine 3-methylpyridine CID_7970 CHEMBL15722 CHEBI:39922 ZINC000008294958 B083J4KF7F SCHEMBL10530 MolPort-019-369-024 Cc1cccnc1 Cccccnc6 InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 ITQTTZVARXURQS-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID003437 CID_14266 2-Methyl-2-cyclopenten-1-one 2-methyl-2-cyclopentenone CID_14266 CHEMBL4097891 ZINC000096300864 N5S7BLT3Q9 SCHEMBL160163 MolPort-003-661-909 O=C1CCC=C1C O=CCCC=C5C InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3 ZSBWUNDRDHVNJL-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=CCCC1=O IMPPAT3_PHYID003438 CID_61914 Isopropyl isovalerate isopropyl 3-methyl butanoate|iso-propyl iso-valerate|isoprenyl isovalerate|isopropyl 3-methylbutanoate CID_61914 ZINC000001850552 7EVG31L4J8 SCHEMBL127431 CC(CC(=O)OC(C)C)C CCCC=O)OCC)C)))))C InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3 ZOIRKXLFEHOVER-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003439 CID_26331 2-Ethylpyrazine 2-ethyl-pyrazine|2-ethylpyrazine|2-ethylpyrazine|ethylpyrazine CID_26331 CHEMBL97525 CHEBI:73232 ZINC000004262348 0QO4LUV16Z SCHEMBL12431 MolPort-002-462-002 CCc1cnccn1 CCccnccn6 InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3 KVFIJIWMDBAGDP-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003440 CID_22201 2,3-Dimethylpyrazine 2,3-dimethyl-dimethylpyrazine|2,3-dimethyl-pyrazine|2,3-dimethylpyrazine|2,3-dimethylpyrazine CID_22201 CHEMBL96425 ZINC000000003183 WHF7883D0V SCHEMBL151026 MolPort-001-769-723 Cc1nccnc1C Ccnccnc6C InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3 OXQOBQJCDNLAPO-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003441 CID_7341 2-Methylvaleric acid 2-methylpentanoic acid CID_7341 CHEMBL1204680 CHEBI:167644 26A19CG6J9 SCHEMBL148477 MolPort-001-791-362 CC(C(=O)O)CCC CCC=O)O))CCC InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) OVBFMEVBMNZIBR-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003442 CID_10823 3-Ethylpyridine 3-ethylpyridine CID_10823 CHEMBL23025 CHEBI:169025 ZINC000002034880 A25I3EZ88V SCHEMBL10607 MolPort-001-789-486 CCc1cccnc1 CCccccnc6 InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3 MFEIKQPHQINPRI-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID003443 CID_5364517 cis-3-Hepten-1-ol (z)-3-hepten-1-ol CID_5364517 ZINC000005225091 LB4D00V63H SCHEMBL1171568 CCC/C=C\CCO CCC/C=C\CCO InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3/b5-4- SDZQUCJFTUULJX-PLNGDYQASA-N C/C=C\C;CO IMPPAT3_PHYID003444 CID_14272 3-Vinylpyridine 3-ethenylpyridine CID_14272 ZINC000002039882 R9ZU09Z27A SCHEMBL20995 MolPort-001-770-228 C=Cc1cccnc1 C=Cccccnc6 InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2 DPZYLEIWHTWHCU-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC=C;cnc IMPPAT3_PHYID003445 CID_26332 2-Ethyl-6-methylpyrazine pyrazine 2-ethyl-6-methyl|2-ethyl-6-methylpyrazine CID_26332 CHEMBL4522941 ZINC000002019417 A9BL9OKQ7T SCHEMBL105987 MolPort-006-120-773 CCc1cncc(n1)C CCccnccn6)C InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3 RAFHQTNQEZECFL-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003446 CID_25915 2-Ethyl-5-methylpyrazine 2-ethyl-5-methylpyrazine|2-ethyl-5-methylpyrazine|2-methyl-5-ethylpyrazine CID_25915 CHEMBL94558 CHEBI:141542 ZINC000002019686 W41R8X574D SCHEMBL110053 MolPort-003-960-069 CCc1cnc(cn1)C CCccnccn6))C InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3 OXCKCFJIKRGXMM-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID003447 CID_7728 5-Ethyl-2-methylpyridine 5-ethyl-2-methylpyridine CID_7728 CHEMBL227181 ZINC000000967331 WG205CGK3Y SCHEMBL24448 MolPort-001-767-610 CCc1ccc(nc1)C CCccccnc6))C InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 NTSLROIKFLNUIJ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID003448 CID_5363229 3-Octen-2-one 3-octen-2-one|(e)-3-octen-2-one CID_5363229 CHEMBL4062155 CHEBI:89712 ZINC000100010228 M26AH283XV SCHEMBL230668 MolPort-003-960-114 CCCC/C=C/C(=O)C CCCC/C=C/C=O)C InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ ZCFOBLITZWHNNC-VOTSOKGWSA-N C/C=C/C(C)=O IMPPAT3_PHYID003449 CID_17835 4-Methyldecane 4-methyl decane,|4-methyldecane CID_17835 CHEBI:88816 SCHEMBL872663 CCCCCCC(CCC)C CCCCCCCCCC)))C InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3 DVWZNKLWPILULD-UHFFFAOYSA-N IMPPAT3_PHYID003450 CID_71348348 Oct-2-en-3-ol (e)-2-octen-3-ol CID_71348348 CCCCCC(=CC)O CCCCCC=CC))O InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,9H,3,5-7H2,1-2H3 UIRVMCAAPSEQTC-UHFFFAOYSA-N CC=C(C)O IMPPAT3_PHYID003451 CID_5352876 (E,E)-3,5-octadien-2-one 3,5-octadien-2-one|octa-3(e),5(e)-dien-2-one|(e,e)-3,5-octadien-2-one CID_5352876 ZINC000005761845 SCHEMBL309595 CC/C=C/C=C/C(=O)C CC/C=C/C=C/C=O)C InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+ LWRKMRFJEUFXIB-YTXTXJHMSA-N C/C=C/C=C/C(C)=O IMPPAT3_PHYID003452 CID_12053 2-Phenyl-2-propanol α,α-dimethylbenzyl alcohol|α-cumyl alcohol (syn. 2-phenyl-2-propanol) CID_12053 CHEMBL3185495 CHEBI:131607 ZINC000001591819 JE030BGE05 SCHEMBL164244 MolPort-001-759-991 CC(c1ccccc1)(O)C CCcccccc6))))))O)C InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 BDCFWIDZNLCTMF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID003453 CID_141975 1-Nonen-4-ol nonen-4-ol|1-nonen-4-ol CID_141975 SCHEMBL789882 MolPort-001-792-282 CCCCCC(CC=C)O CCCCCCCC=C)))O InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h4,9-10H,2-3,5-8H2,1H3 NDUPBTSXOSZHON-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID003454 CID_21428 2,6-Dimethylcyclohexanol 2,6-dimethylcyclohexanol CID_21428 CHEMBL4533790 SCHEMBL771194 MolPort-001-792-997 CC1CCCC(C1O)C CCCCCCC6O))C InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3 MOISVRZIQDQVPF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID003455 CID_527426 Dehydrosabinaketone dehydrosabinaketone|dehydrosabine ketone|Dehydrosabinaketone CID_527426 CC(C12C=CC(=O)C2C1)C CCCC=CC=O)C5C6))))))C InChI=1S/C9H12O/c1-6(2)9-4-3-8(10)7(9)5-9/h3-4,6-7H,5H2,1-2H3 IBMZINAPWMATGM-UHFFFAOYSA-N CC1CCC2CC12 OC1CCC2CC12 O=C1C=CC2CC12 O=C1C=CCC1 IMPPAT3_PHYID003456 CID_5317045 3-Nonen-2-one (e)-3-nonen-2-one|3-nonen-2-one CID_5317045 CHEBI:133457 ZINC000100004352 FR0K39OF16 SCHEMBL159644 MolPort-003-928-807 CCCCC/C=C/C(=O)C CCCCC/C=C/C=O)C InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ HDKLIZDXVUCLHQ-BQYQJAHWSA-N C/C=C/C(C)=O IMPPAT3_PHYID003457 CID_643731 trans-2,cis-6-Nonadienal (e, z)-2-nonadienal|(E,Z)-2,6-nonadienal|(e,z)-2,6,-nonadienal|(e)-2,(z)-6-nonadienal|2(e), 6(z)-nonadienal|2e/6z-nonadienal CID_643731 CHEBI:7610 ZINC000004529351 93E895X03C SCHEMBL170185 MolPort-001-792-106 CC/C=C\CC/C=C/C=O CC/C=C\CC/C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ HZYHMHHBBBSGHB-ODYTWBPASA-N C/C=C\C;C/C=C/C=O IMPPAT3_PHYID003458 CID_45056 (+)-Isomenthol isomenthol CID_45056 CHEMBL1907990 ZINC000003861695 RCZ2YJZ08S SCHEMBL677675 MolPort-001-793-331 C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C C[C@@H]CC[C@@H][C@H]C6)O))CC)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1 NOOLISFMXDJSKH-BBBLOLIVSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID003459 CID_61814 2,4-Dimethylbenzaldehyde 2,4-dimethylbenzaldehyde CID_61814 ZINC000001850617 I06YU18H4A SCHEMBL95501 MolPort-001-783-166 O=Cc1ccc(cc1C)C O=Ccccccc6C)))C InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3 GISVICWQYMUPJF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID003460 CID_6428432 (Z)-Tagetenone cis-ocimenone|(Z)-tagetenone|cis-tagetenone|(z)-ocimenon|(z)-ocimenone a|(z)-ocimenone CID_6428432 SCHEMBL2133992 C=C/C(=C\C(=O)C=C(C)C)/C C=C/C=C\C=O)C=CC)C)))))/C InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7- XUINKEIPBTYUJP-CLFYSBASSA-N C=C/C(C)=C\C(=O)C=C(C)C IMPPAT3_PHYID003461 CID_68381 Perilla ketone 1-(3-furanyl)-4-methyl-1-pentanone|perilla ketone|perillaketone|perilla ketone|Perilla ketone|Perillaketone CID_68381 CHEMBL469753 ZINC000001580553 CV69S6Y94V SCHEMBL4627614 MolPort-027-616-418 CC(CCC(=O)c1cocc1)C CCCCC=O)ccocc5))))))))C InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3 LVHLZMUFIYAEQB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(C)=O IMPPAT3_PHYID003462 CID_62335 (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate (+)-menthyl-acetate|menthyl acetate|menthylacetate|menthyl acetate|Menthyl acetate|(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate CID_62335 ZINC000004521483 SCHEMBL891570 MolPort-003-932-941 C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C C[C@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1 XHXUANMFYXWVNG-WCQGTBRESA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)OC IMPPAT3_PHYID003463 CID_57473083 Riesling acetal riesling acetal CID_57473083 CHEBI:156167 OC1C=C(C)C2(C(C1)(C)C)CCC(O2)(C)O OCC=CC)CCC6)C)C))CCCO5)C)O InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3 SJZGKFZUNCXEEW-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCO2 C1=CC2(CCC1)CCCO2 CO;CC=C(C)C;COC(C)(O)C IMPPAT3_PHYID003464 CID_7002 1-Methylnaphthalene 1-methylnaphthalene CID_7002 CHEMBL383808 CHEBI:50717 ZINC000001666852 E7SK1Y1311 SCHEMBL3075 MolPort-003-932-994 Cc1cccc2c1cccc2 Ccccccc6cccc6 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 QPUYECUOLPXSFR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003465 CID_10254 2,4,6-Trimethylbenzaldehyde 2,4,5- or 2,4,6-trimethyl-benzaldehyde|2,4,6-trimethtlbenzaldehyde|2,4,6-trimethyl benzaldehyde|2,4,6-trimethylbenzaldehyde|mesitylaldehyde CID_10254 CHEMBL3560744 ZINC000001651948 4W00MG84DR SCHEMBL79252 MolPort-001-780-135 O=Cc1c(C)cc(cc1C)C O=CccC)cccc6C)))C InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3 HIKRJHFHGKZKRI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID003466 CID_110848 3-Methyltridecane 3-methyltridecane CID_110848 SCHEMBL555207 CCCCCCCCCCC(CC)C CCCCCCCCCCCCC))C InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3 NLHRRMKILFRDGV-UHFFFAOYSA-N IMPPAT3_PHYID003467 CID_5352973 (E)-2-Hexenyl hexanoate (e)-2-hexenyl hexanoate|(e)-2-hexenyl caproate|(E)-2-Hexenyl hexanoate CID_5352973 CHEBI:171834 ZINC000002384564 CF5RIO6PQE SCHEMBL830241 MolPort-006-149-659 CCCCCC(=O)OC/C=C/CCC CCCCCC=O)OC/C=C/CCC InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+ UQPLEMTXCSYMEK-VQHVLOKHSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID003468 CID_11387 2,6-Dimethylnaphthalene 2,6-dimethyl-naphthalene|2,6-dimethylnaphthalene CID_11387 CHEMBL194983 CHEBI:34251 ZINC000001669605 76U29QW3FM SCHEMBL308248 MolPort-001-793-644 Cc1ccc2c(c1)ccc(c2)C Ccccccc6)cccc6)C InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 YGYNBBAUIYTWBF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003469 CID_21317873 1-Ethenylnaphthalene;2-ethenylnaphthalene 1-ethenylnaphthalene CID_21317873 SCHEMBL3807899 C=Cc1cccc2c1cccc2.C=Cc1ccc2c(c1)cccc2 C=Ccccccc6cccc6.C=Ccccccc6)cccc6 InChI=1S/2C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2*2-9H,1H2 WHKQKJYDBPVOLB-UHFFFAOYSA-N cC=C IMPPAT3_PHYID003470 CID_11327 1,3-Dimethylnaphthalene 1,3-diemthyl-naphthalene|1,3 -dimethylnaphthalene|1,3-dimethylnaphthalene CID_11327 CHEMBL370524 CHEBI:48614 ZINC000001694147 3RY1AV3CER SCHEMBL598829 MolPort-001-787-032 Cc1cc2ccccc2c(c1)C Ccccccccc6cc%10)C InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3 QHJMFSMPSZREIF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003471 CID_11386 2,3-Dimethylnaphthalene 2,3-dimethylnaphthalene CID_11386 CHEMBL1797262 CHEBI:48615 ZINC000001669603 35DJ6SE17O SCHEMBL234439 MolPort-001-816-249 Cc1cc2ccccc2cc1C Ccccccccc6cc%10C InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3 WWGUMAYGTYQSGA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003472 CID_17751 4-Methylpentadecane 4-methylpentadecane CID_17751 CHEBI:88650 SCHEMBL19058823 CCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCC)))C InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3 ODDVOCXSLXTIIU-UHFFFAOYSA-N IMPPAT3_PHYID003473 CID_15268 2-Methyltetradecane 2-methyltetradecane|tetradecane,2-methyl|2-methyl-tetradecane CID_15268 ZINC000002563407 6V30XLA02Y SCHEMBL157759 CCCCCCCCCCCCC(C)C CCCCCCCCCCCCCC)C InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3 KUVMKLCGXIYSNH-UHFFFAOYSA-N IMPPAT3_PHYID003474 CID_250096 Benzyl tiglate benzyl tiglate CID_250096 CHEMBL3186295 ZINC000001695462 67UEP899RR SCHEMBL873995 MolPort-003-960-094 C/C=C(/C(=O)OCc1ccccc1)\C C/C=C/C=O)OCcccccc6)))))))))\C InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+ QRGSTISKDZCDHV-XCVCLJGOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C(=O)OC IMPPAT3_PHYID003475 CID_15267 2-Methylpentadecane 2-methylpentadecane CID_15267 ZINC000001701493 04R9AW5KWV SCHEMBL15148 CCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCC)C InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3 BANXPJUEBPWEOT-UHFFFAOYSA-N IMPPAT3_PHYID003476 CID_16732 1,6,7-Trimethylnaphthalene 2,3,5-trimethyl-naphthalene|2,3,5-trimethylnaphthalene CID_16732 CHEBI:89809 ZINC000001575417 4WC055TBJ9 SCHEMBL597771 MolPort-003-959-801 Cc1cc2c(cc1C)cccc2C Ccccccc6C)))cccc6C InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 JBXULKRNHAQMAS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003477 CID_17899 3-Methylpentadecane 3-methyl-pentadecane|3-methylpentadecane CID_17899 X64R3JC095 SCHEMBL1116076 CCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCC))C InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3 FWXKCXJPHSAYMK-UHFFFAOYSA-N IMPPAT3_PHYID003478 CID_91748845 (5Z)-2,6,10-Trimethyl-5,9-undecadiene-1-ol (z)-dihydro-apofarnesol|(z)-dihydroapofarnesol CID_91748845 OCC(CC/C=C(\CCC=C(C)C)/C)C OCCCC/C=C\CCC=CC)C)))))/C)))))C InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9- SVHDKVPXRARVAO-LCYFTJDESA-N CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID003479 CID_12214725 Fluorene-9-14C 9h-fluorene CID_12214725 c1ccc2-c3c([14CH2]c2c1)cccc3 cccc-cc[14CH2]c5c9)))cccc6 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2/i9+2 NIHNNTQXNPWCJQ-FOQJRBATSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)CC1CCCCC12 c1ccc2c(c1)Cc1ccccc1-2 IMPPAT3_PHYID003480 CID_11931 3,3'-Dimethylbiphenyl 3,3'-dimethylbiphenyl CID_11931 ZINC000001689951 W3NQS6958W SCHEMBL301247 MolPort-001-780-189 Cc1cccc(c1)c1cccc(c1)C Ccccccc6)cccccc6)C InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 GVEDOIATHPCYGS-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 IMPPAT3_PHYID003481 CID_5283367 7-Tetradecenal 7-tetradecenal|(e)-7-tetradecenal CID_5283367 ZINC000043061664 51MY5W0G5C SCHEMBL336627 CCCCCC/C=C/CCCCCC=O CCCCCC/C=C/CCCCCC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3/b8-7+ AVHNDAZRNRAYTP-BQYQJAHWSA-N C/C=C/C;CC=O IMPPAT3_PHYID003482 CID_25068 Isopropyl dodecanoate isopropyl dodecanoate|isopropyl laurate|Isopropyl dodecanoate CID_25068 CHEBI:89676 ZINC000002023796 U0JQ94LABM SCHEMBL44513 MolPort-006-119-404 CCCCCCCCCCCC(=O)OC(C)C CCCCCCCCCCCC=O)OCC)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3 UJPPXNXOEVDSRW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003483 CID_43489 4-Methyldibenzofuran 4-methyldibenzofuran CID_43489 ZINC000004208902 FA4D1EJ7S3 SCHEMBL12108 Cc1cccc2c1oc1c2cccc1 Ccccccc6occ5cccc6 InChI=1S/C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3 XLTFRTTTZWMJJQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 coc IMPPAT3_PHYID003484 CID_138824 3,7,11-Trimethyl-1-dodecanol hexa-hydro-farnesol|hexahydrofarnesol|3,7,11-Trimethyl-1-dodecanol CID_138824 CHEBI:84239 66J3UW66VV SCHEMBL95500 OCCC(CCCC(CCCC(C)C)C)C OCCCCCCCCCCCC)C)))))C)))))C InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3 HDPUXESLSOZSIB-UHFFFAOYSA-N CO IMPPAT3_PHYID003485 CID_22629 Hexyl salicylate hexyl salicylate|Hexyl salicylate CID_22629 CHEMBL495972 CHEBI:88836 ZINC000002034026 8F78EY72YL SCHEMBL113059 MolPort-001-789-436 CCCCCCOC(=O)c1ccccc1O CCCCCCOC=O)cccccc6O InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3 DUKPKQFHJQGTGU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID003486 CID_91747869 Amorpha-4,9-dien-2-ol amorpha-4,9-dien-2-ol|amorpha-4,9dien-2-ol CID_91747869 CC1=CC2C(C(C1)O)C(=CC[C@@H]2C(C)C)C CC=CCCCC6)O))C=CC[C@@H]6CC)C)))))C InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h5,7,9,12-16H,6,8H2,1-4H3/t12-,13?,14?,15?/m1/s1 STLBTFMCSOXEAQ-AUXXQLBISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C)C;CO IMPPAT3_PHYID003487 CID_6436348 Germacrone germacrome|germacrone|germacrone|Germacrone|Germacrone|germacron|Germacrone CID_6436348 CHEMBL116810 CHEBI:80830 ZINC000031308583 SCHEMBL2551615 MolPort-020-005-710 C/C/1=C\CC(=C(C)C)C(=O)C/C(=C/CC1)/C C/C=C\CC=CC)C))C=O)C/C=C/CC\%10)))/C InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+ CAULGCQHVOVVRN-SWZPTJTJSA-N CC1CCCCCCCCC1C CC1CCCCCCCCC1O C=C1CC=CCCC=CCC1=O C/C=C(\C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID003488 CID_31284 Methyl tetradecanoate methyl myristate|methyl tetradecanoate|Methyl myristate|tetradecanoic acid, methyl ester CID_31284 CHEMBL207549 CHEBI:89199 ZINC000036431114 RG9851783C SCHEMBL158121 MolPort-001-780-240 CCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCC=O)OC InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3 ZAZKJZBWRNNLDS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003489 CID_185593 5-Methylheptadecane 5-methylheptadecane CID_185593 SCHEMBL1646025 CCCCCCCCCCCCC(CCCC)C CCCCCCCCCCCCCCCCC))))C InChI=1S/C18H38/c1-4-6-8-9-10-11-12-13-14-15-17-18(3)16-7-5-2/h18H,4-17H2,1-3H3 WHUUMUMJALVXPL-UHFFFAOYSA-N IMPPAT3_PHYID003490 CID_15265 2-Methylheptadecane 2-methyl-heptadecane|2-methyl heptadecane|2-methylheptadecane CID_15265 ZINC000086051428 GK7FXL06Y8 SCHEMBL170896 CCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCC)C InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3 RJWUMFHQJJBBOD-UHFFFAOYSA-N IMPPAT3_PHYID003491 CID_995 Phenanthrene phenanthrene|Phenanthrene|phenanthrenea ( = i) CID_995 CHEMBL46730 CHEBI:28851 ZINC000000967819 448J8E5BST SCHEMBL7643 MolPort-001-770-271 c1ccc2c(c1)c1ccccc1cc2 cccccc6)cccccc6cc%10 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H YNPNZTXNASCQKK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 IMPPAT3_PHYID003492 CID_8217 1-Octadecene octadec-1-ene|octadecene|Octadec-1-ene|1-octadecene|1octadecene|1-Octadecene CID_8217 CHEMBL3187417 CHEBI:30824 ZINC000059696736 H5ZUQ6V4AK SCHEMBL18904 MolPort-001-787-058 CCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCC=C InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3 CCCMONHAUSKTEQ-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003493 CID_11936 2-Methylanthracene 2-methylanthracene CID_11936 CHEMBL1797266 ZINC000001562044 6C868JOV4A SCHEMBL167213 MolPort-006-112-071 Cc1ccc2c(c1)cc1c(c2)cccc1 Ccccccc6)cccc6)cccc6 InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3 GYMFBYTZOGMSQJ-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2CC3CCCCC3CC2C1 c1ccc2cc3ccccc3cc2c1 IMPPAT3_PHYID003494 CID_18529657 Ent-13-epi-manoyl oxide epi-manool oxide|epi-13-manoyl oxide|-manoyl-oxide|13-epi-manool oxide CID_18529657 SCHEMBL18197939 C=C[C@]1(C)CCC2[C@@](O1)(C)CCC1[C@]2(C)CCCC1(C)C C=C[C@]C)CCC[C@@]O6)C)CCC[C@]6C)CCCC6C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 IGGWKHQYMAJOHK-DBYSVDLZSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1CCC2C(C1)CCC1OCCCC12 COC;C=CC IMPPAT3_PHYID003495 CID_3015374 1-Heneicosene heneicosene|1-heneicosene CID_3015374 1RU0UO26IU SCHEMBL338757 CCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCC=C InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3H,1,4-21H2,2H3 JTOGFHAZQVDOAO-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003496 CID_176926 Nonadecanal nonadecanal CID_176926 SCHEMBL120789 CCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCC=O InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3 SXIYYZWCMUFWBW-UHFFFAOYSA-N CC=O IMPPAT3_PHYID003497 CID_75458 Icosanal eicosanal CID_75458 ZINC000059725627 ZNJ1NXP04J SCHEMBL154928 MolPort-006-114-281 CCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCC=O InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h20H,2-19H2,1H3 FWBUWJHWAKTPHI-UHFFFAOYSA-N CC=O IMPPAT3_PHYID003498 CID_181154 1-Tricosene tricos-1-ene|1-tricosene|tricosene CID_181154 ZINC000078170190 K3XZ0JUI4I SCHEMBL337869 CCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-23H2,2H3 SJDSOBWGZRPKSB-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003499 CID_82436 1-Tetracosene 1-tetracosene|tetracosene CID_82436 ZINC000085922209 V4Z12FF061 SCHEMBL338259 CCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3 ZDLBWMYNYNATIW-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003500 CID_518573 2H-Pyran-2-one, tetrahydro-6-tridecyl- δ-octadecalactone CID_518573 ILR1UO4M14 SCHEMBL1254547 CCCCCCCCCCCCCC1CCCC(=O)O1 CCCCCCCCCCCCCCCCCC=O)O6 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3 VVLRVPJYFLFSQG-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID003501 CID_528972 1-Pentacosene pentacos-1-ene|1-pentacosene|pentacosene CID_528972 CHEBI:78465 4NJA26G80G SCHEMBL338919 CCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-25H2,2H3 BDWBGSCECOPTTH-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003502 CID_29303 1-Hexacosene 1-hexacosene|hexacosene|1-Hexacosene CID_29303 ZINC000045097162 MSG4U9AQ89 SCHEMBL338920 CCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3 OMXANELYEWRDAW-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003503 CID_87821 1-Octacosene 1-octacosene|octacosene CID_87821 ZINC000100308532 VYD9Q3XP60 SCHEMBL465416 CCCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C28H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-28H2,2H3 QEXZDYLACYKGOM-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003504 CID_87639 1-Triacontene triacont-1-ene|1-triacontene CID_87639 ZINC000100069872 Q9JA45UU2R SCHEMBL180962 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C30H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-30H2,2H3 WMZHDICSCDKPFS-UHFFFAOYSA-N C=CC IMPPAT3_PHYID003505 CID_417291 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl- ardisin CID_417291 CHEMBL1981599 ZINC000073242504 MRU4UWP81Z CCCCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)CC1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCCCC CCCCCCCCCCCCCC=CO)C=O)C=CC6=O))O))CC=CO)C=O)C=CC6=O))O))CCCCCCCCCCCCC InChI=1S/C39H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(40)36(44)30(37(45)33(28)41)27-31-38(46)34(42)29(35(43)39(31)47)26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,45,47H,3-27H2,1-2H3 UJRBGYWAIIVDNE-UHFFFAOYSA-N CC1CCC(C)C(CC2CC(C)CCC2C)C1 OC1CCC(O)C(CC2CC(O)CCC2O)C1 O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1 CC1=C(O)C(=O)C(C)=C(O)C1=O IMPPAT3_PHYID003506 CID_6454482 5-((Z)-tridec-8-en-1-yl)resorcinol ardisinol ii CID_6454482 CCCC/C=C\CCCCCCCc1cc(O)cc(c1)O CCCC/C=C\CCCCCCCcccO)ccc6)O InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h5-6,14-16,20-21H,2-4,7-13H2,1H3/b6-5- ILUMNMFPGSFYMK-WAYWQWQTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C/C=C\C IMPPAT3_PHYID003507 CID_66065 Bergenin vakerin|bergenin|berginin|cuscutin|3β,14β,16α,17β-tetrahydroxypregn-5-en-20-one (bergenin)|3β,14β,16α,17β-tetrahydroxypregn-5-en-20-one (bergenin)|bergenin|cuscutin|corylopsin CID_66065 CHEMBL273019 CHEBI:69499 ZINC000004046820 L84RBE4IDC SCHEMBL893721 MolPort-002-507-606 OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))OC=O)cc6cO)ccc6)O))OC InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 YWJXCIXBAKGUKZ-HJJNZUOJSA-N CC1CC2CCCCC2C2CCCCC12 OC1OC2CCCOC2C2CCCCC12 O=C1OC2CCCOC2c2ccccc21 CO;COC;cC(=O)OC;cO;cOC IMPPAT3_PHYID003508 CID_3218 Embelin embelic acid|embelin|Embelin|Embelin CID_3218 CHEMBL221137 CHEBI:4778 ZINC000001531764 SHC6U8F5ER SCHEMBL148744 MolPort-000-165-323 CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O CCCCCCCCCCCC=CO)C=O)C=CC6=O))O InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 IRSFLDGTOHBADP-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=C(O)C(=O)C=C(O)C1=O IMPPAT3_PHYID003509 CID_287684 Baurenol ilexol CID_287684 CC1CCC2(C(C1C)C1(C)CCC3C(=CCC4C3(C)CCC(C4(C)C)O)C1(CC2)C)C CCCCCCC6C))CC)CCCC=CCCC6C)CCCC6C)C))O))))))))C6CC%10))C))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3 TZVDWGXUGGUMCE-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID003510 CID_5384838 Maesanin maesanin|Maesanin CID_5384838 ZINC000028541331 SCHEMBL5179329 CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC CCCC/C=C\CCCCCCCCCC=CO)C=O)C=CC6=O))OC InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6- WVHQJXPRVZBEFP-SREVYHEPSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 C/C=C\C;COC1=CC(=O)C(O)=C(C)C1=O IMPPAT3_PHYID003511 CID_71439480 Ardisianol ardisianol CID_71439480 CCCCCCCCCCCCCC(Cc1cc(OC(=O)C)cc(c1O)OC)OC(=O)C CCCCCCCCCCCCCCCcccOC=O)C)))ccc6O))OC))))))))OC=O)C InChI=1S/C26H42O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(31-20(2)27)17-22-18-24(32-21(3)28)19-25(30-4)26(22)29/h18-19,23,29H,5-17H2,1-4H3 OMHIXEBZMDUQSU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;cO;cOC;COC(C)=O IMPPAT3_PHYID003512 CID_442721 Ardisianone ardisianone CID_442721 CHEMBL4552664 CHEBI:2812 CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C CCCCCCCCCCCCCCCC=CC=O)C=CC6=O))OC))))))))OC=O)C InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3 CVZNKLNAHBTINT-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 COC1=CC(=O)C=C(C)C1=O;COC(C)=O IMPPAT3_PHYID003513 CID_2230 Arecoline arecoline|arecoline|arecholine CID_2230 CHEMBL7303 CHEBI:2814 ZINC000052541469 4ALN5933BH SCHEMBL44065 COC(=O)C1=CCCN(C1)C COC=O)C=CCCNC6)C InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 HJJPJSXJAXAIPN-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=C(C(=O)OC)C;CN(C)C IMPPAT3_PHYID003514 CID_10355 Arecaidine arecaidine|arecaine|arecaidine CID_10355 CHEMBL432561 CHEBI:2813 ZINC000000898976 0S8YEV0D4O SCHEMBL336164 MolPort-002-534-170 CN1CC(=CCC1)C(=O)O CNCC=CCC6)))C=O)O InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) DNJFTXKSFAMXQF-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CN(C)C;CC=C(C(=O)O)C IMPPAT3_PHYID003515 CID_3532 Guvacine guvacine CID_3532 CHEMBL76768 CHEBI:5576 ZINC000003872753 41538P325K SCHEMBL336053 OC(=O)C1=CCCNC1 OC=O)C=CCCNC6 InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) QTDZOWFRBNTPQR-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=C(C(=O)O)C;CNC IMPPAT3_PHYID003516 CID_3765 Isoguvacine isoguvacine CID_3765 CHEMBL39071 CHEBI:34799 ZINC000003872953 YTF580771Y SCHEMBL339700 OC(=O)C1=CCNCC1 OC=O)C=CCNCC6 InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) KRVDMABBKYMBHG-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=C(C(=O)O)C;CNC IMPPAT3_PHYID003517 CID_444885 O-sialic acid sialic acid CID_444885 CHEMBL1234621 CHEBI:49026 ZINC000004081651 04A90EXP8V SCHEMBL79085 MolPort-047-346-211 OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O OC[C@H][C@H][C@@H]O[C@]O)C[C@@H][C@H]6NC=O)C))))O)))C=O)O)))))O))O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1 SQVRNKJHWKZAKO-YRMXFSIDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C[C@](O)(C(=O)O)OC;CC(=O)NC IMPPAT3_PHYID003518 CID_160492 Guvacoline guvacoline|norarecoline CID_160492 CHEMBL268808 CHEBI:80754 ZINC000003638105 YT3OF85P98 SCHEMBL3019132 MolPort-022-366-584 COC(=O)C1=CCCNC1 COC=O)C=CCCNC6 InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3 DYPLDWLIOGXSSE-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=C(C(=O)OC)C;CNC IMPPAT3_PHYID003519 CID_5319882 3,4-dimethoxy-1-methyl-2H-pyridine arecolidine|arecolidine CID_5319882 ZINC000013372444 COC1=C(OC)C=CN(C1)C COC=COC))C=CNC6)C InChI=1S/C8H13NO2/c1-9-5-4-7(10-2)8(6-9)11-3/h4-5H,6H2,1-3H3 MYDYIGNXMHUFGM-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNC=C1 COC1=C(OC)CN(C)C=C1 IMPPAT3_PHYID003520 CID_11148 Trimyristin glyceryl trimyristate|myristin|trimyristin|trymyristin|Myristin|Glyceryl trimyristate CID_11148 CHEBI:77391 ZINC000085591205 18L31PSR28 SCHEMBL112641 MolPort-001-779-776 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCC))))))))))))))))COC=O)CCCCCCCCCCCCC InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 DUXYWXYOBMKGIN-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003521 CHEMSPIDER_80585 Dimyristin dimyristin|dimyristin CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)CO CCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCC)))))))))))))))CO InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3 JFBCSFJKETUREV-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID003522 CID_70775 4-Allylbenzene-1,2-diol 4-allyl-pyrocatechol|hydroxychavicol CID_70775 CHEMBL111134 ZINC000000586482 SCHEMBL43300 MolPort-002-507-057 C=CCc1ccc(c(c1)O)O C=CCcccccc6)O))O InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 FHEHIXJLCWUPCZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO IMPPAT3_PHYID003523 CID_5282729 2-Dodecenoic acid 2-dodecenoic-acid|dodec-2-enoic acid|dodecenoic acid|2-dodecenoic acid|trans-2-dodecenoic acid|(e)-2-dodecenoic acid CID_5282729 CHEMBL4281333 CHEBI:37162 ZINC000001689827 SCHEMBL248281 MolPort-001-781-851 CCCCCCCCC/C=C/C(=O)O CCCCCCCCC/C=C/C=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+ PAWGRNGPMLVJQH-ZHACJKMWSA-N C/C=C/C(=O)O IMPPAT3_PHYID003524 CID_162384 Tetradecenic acid Tetradecenoic acid CID_162384 CHEBI:61366 CCCCCCCCCCCC=CC(=O)O CCCCCCCCCCCC=CC=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16) IBYFOBGPNPINBU-UHFFFAOYSA-N CC=CC(=O)O IMPPAT3_PHYID003525 CID_16130899 Cinnamtannin A2 procyanidin tetramer CID_16130899 CHEMBL3409094 CHEBI:81227 SCHEMBL6861829 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))))))O))))))O))cccccc6)O))O InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1 QFLMUASKTWGRQE-JNIIMKSASA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID003526 CID_62103 N-Nitrosoguvacoline n-nitrosoguvacoline CID_62103 CHEMBL165231 CHEBI:82512 ZINC000005700803 COC(=O)C1=CCCN(C1)N=O COC=O)C=CCCNC6)N=O InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3 NXEUEKXJAAVKCT-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CC=C(C(=O)OC)C;CN(N=O)C IMPPAT3_PHYID003527 CID_62102 N-Nitrosoguvacine n-nitrosoguvacine CID_62102 CHEBI:82511 O=NN1CCC=C(C1)C(=O)O O=NNCCC=CC6)C=O)O InChI=1S/C6H8N2O3/c9-6(10)5-2-1-3-8(4-5)7-11/h2H,1,3-4H2,(H,9,10) XAZBVEFQMFZFEZ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNCC1 CN(N=O)C;CC=C(C(=O)O)C IMPPAT3_PHYID003528 CID_12305184 Fernenone fernenone|Fernenone CID_12305184 ZINC000255197256 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))C InChI=1S/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-24H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m1/s1 AVHGSHJBWASVAK-YHVVVBKMSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C3=CCC4C5CCCC5CCC4C3CCC2C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID003529 CID_5281702 Tricin tricin|Tricin CID_5281702 CHEMBL454320 CHEBI:59979 ZINC000005998961 D51JZL38TQ SCHEMBL44475 MolPort-005-310-458 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 HRGUSFBJBOKSML-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID003530 CID_159931 Zeorin zeorin|Zeorin CID_159931 CHEBI:67966 ZINC000005705858 SCHEMBL167009 MolPort-035-706-323 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)CCC6)))))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]5CO)C)C InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1 KYBLAIAGFNCVHL-PMVHANJISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID003531 CID_183645 2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone arenarine a CID_183645 COCC(=O)c1nccc2c1[nH]c1c2cccc1 COCC=O)cncccc6[nH]cc5cccc6 InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3 KGXNMZDNPKYEHN-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 COC;cC(C)=O;cnc;c[nH]c IMPPAT3_PHYID003532 CID_188439 1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one arenarine c CID_188439 CHEMBL1957115 SCHEMBL645800 COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)C COcccccc6)[nH]cc5ccnc6C=O)C InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3 SNGVLDNQSXBDPZ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;c[nH]c;cnc;cC(C)=O IMPPAT3_PHYID003533 CID_5154 Sanguinarine sanguinarine|Sanguinarine CID_5154 CHEMBL417799 CHEBI:17183 ZINC000000000706 AV9VK043SS SCHEMBL123241 MolPort-002-526-863 C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 C[n+]cccOCOc5ccc9cc%13cccOCOc5cc9cc%13 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INVGWHRKADIJHF-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 c[n+](C)c;c1cOCO1 IMPPAT3_PHYID003534 CID_124069 Dihydrosanguinarine dihydroavicine|dihydrosanguinarine|dihydrosanguinarine/10-hydroxydihydrosanguinarine CID_124069 CHEMBL465678 CHEBI:17209 ZINC000000895645 3H1ZKG80F7 SCHEMBL420383 MolPort-039-139-629 CN1Cc2c3OCOc3ccc2-c2c1c1cc3OCOc3cc1cc2 CNCccOCOc5ccc9-cc%13cccOCOc5cc9cc%13 InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 CIUHLXZTZWTVFL-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3 cN(C)C;c1cOCO1 IMPPAT3_PHYID003535 CID_3083983 Dehydrocorydalmine dehydrocorydalmine|Dehydrocorydalmine CID_3083983 CHEMBL1618061 CHEBI:70645 COc1cc2-c3cc4ccc(c(c4c[n+]3CCc2cc1OC)OC)O COccc-cccccccc6c[n+]%10CCc%14cc%18OC))))))))))OC)))O InChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1 VQSYXVWEZATIHL-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID003536 CID_72323 Jatrorrhizine jateorrhizine|jatrorhizine|jatrorrhizine|Jatrorrhizine CID_72323 CHEMBL251055 CHEBI:6087 ZINC000000338122 091S1F8V5Q SCHEMBL564128 MolPort-003-804-059 COc1cc2-c3cc4ccc(c(c4c[n+]3CCc2cc1O)OC)OC COccc-cccccccc6c[n+]%10CCc%14cc%18O)))))))))OC)))OC InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 MXTLAHSTUOXGQF-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID003537 CID_11066 Oxyberberine berlambine|oxyberberine|Oxyberberine|oxyberberine (isoquinoline alkaloid) CID_11066 CHEMBL11531 ZINC000001604019 4A04YKB3FT SCHEMBL229912 MolPort-006-069-431 COc1c(OC)ccc2c1c(=O)n1c(-c3cc4OCOc4cc3CC1)c2 COccOC))cccc6c=O)nc-cccOCOc5cc9CC%13)))))))))))c6 InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3 ZHYQCBCBTQWPLC-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CC4CCCC4CC3CCC12 OC1C2CCCCC2CC2C3CC4OCOC4CC3CCN12 O=c1c2ccccc2cc2n1CCc1cc3c(cc1-2)OCO3 cOC;c=O;cn(c)C;c1cOCO1 IMPPAT3_PHYID003538 CID_44259357 Isorhamnetin 3,7-diglucoside 3,7-diglucoside-isorhamnetin|isorhamnetin-3,7-diglucoside CID_44259357 OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6)occc6=O))O[C@H]OCCO))[C@H]CC6O))O))O)))))))cccccc6)OC)))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28-/m1/s1 ZYYJHXKSQKLEBL-ZIZHJPCGSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cO[C@H](C)OC;cOC IMPPAT3_PHYID003539 CID_71370172 11-Oxooctacosanoic acid 11-oxo-octacosanoic acid CID_71370172 CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCC=O)CCCCCCCCCC=O)O InChI=1S/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31) AKDNCHSRFCFLGP-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID003540 CID_5320340 11-Oxotriacontanoic acid 11-oxotriacontanoic acid CID_5320340 ZINC000070454182 SCHEMBL6691538 CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCCCC=O)O InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30(32)33/h2-28H2,1H3,(H,32,33) HZSPEMFCEKPTSF-UHFFFAOYSA-N CC(=O)O;CC(C)=O IMPPAT3_PHYID003541 CID_2703 Chelerythrine chelerythrine|chelerythrine|toddaline(chelerythrine) CID_2703 CHEMBL13045 CHEBI:78373 ZINC000003872044 E3B045W6X0 SCHEMBL288915 MolPort-006-106-669 COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2 COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 LLEJIEBFSOEYIV-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;c[n+](C)c;c1cOCO1 IMPPAT3_PHYID003542 CID_72322 Coptisine coptisine|coptisine|coptisin CID_72322 CHEMBL362071 CHEBI:67862 ZINC000001709414 0GCL71VN14 SCHEMBL156866 MolPort-020-005-796 C1Oc2c(O1)cc1-c3cc4ccc5c(c4c[n+]3CCc1c2)OCO5 COccO5)cc-cccccccc6c[n+]%10CCc%14c%18)))))))OCO5 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 XYHOBCMEDLZUMP-UHFFFAOYSA-N C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 c1cOCO1;c[n+](c)C IMPPAT3_PHYID003543 CID_443719 Norchelerythrine n-norchelerythrine|norchelerythrine|Norchelerythrine CID_443719 CHEMBL1182694 CHEBI:31917 MolPort-044-754-150 COc1c(OC)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 COccOC))cccc6cncc6cccc6ccOCOc5c9 InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3 JGUNQXPMULKFNY-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)cnc1c3cc4c(cc3ccc21)OCO4 cOC;cnc;c1cOCO1 IMPPAT3_PHYID003544 CID_97679 Norsanguinarine norsanguinarine|Norsanguinarine CID_97679 ZINC000001727527 SCHEMBL16125304 MolPort-039-338-524 C1Oc2c(O1)cc1c(c2)ccc2c1ncc1c2ccc2c1OCO2 COccO5)cccc6)cccc6nccc6cccc6OCO5 InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2 CNXVDVMAYXLWPD-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(cnc3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 c1cOCO1;cnc IMPPAT3_PHYID003545 CID_72616 Cryptopine cryptopine|cryptopine|Cryptopine|cryptocavine CID_72616 CHEMBL1339015 ZINC000019632726 MW13X5YK4A SCHEMBL178039 MolPort-001-742-769 COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4 COcccC=O)Ccccccc6CNCCc%14cc%18OC)))))))C))))OCO5 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 XPOJSWHIKCNLEQ-UHFFFAOYSA-N CC1CC2CCC3CCCC3C2CCCCC2CCCCC12 OC1CC2CCC3OCOC3C2CNCCC2CCCCC12 O=C1Cc2ccc3c(c2CNCCc2ccccc21)OCO3 cOC;cC(=O)C;CN(C)C;c1cOCO1 IMPPAT3_PHYID003546 CID_23509045 9-Ketooctacosanoic acid 9-oxo-octacosanoic acid CID_23509045 SCHEMBL6839108 CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCC=O)O InChI=1S/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(29)25-22-19-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31) JMIGCFVTGQGONA-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID003547 CID_98570 Allocryptopine allocryptopine|alpha-allocryptopine|thalictrimine CID_98570 CHEMBL520043 CHEBI:17390 ZINC000019204597 EK27J8ROYB SCHEMBL673252 MolPort-047-118-152 COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2 COccOC))cccc6CNC)CCccC=O)C%10))cccc6)OCO5 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 HYBRYAPKQCZIAE-UHFFFAOYSA-N CC1CC2CCCCC2CCCCC2CC3CCCC3CC12 OC1CC2CCCCC2CNCCC2CC3OCOC3CC12 O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3 cOC;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID003548 CID_194014 6-Hydroxy-6-methyl-9-oxooctacosanoic acid argemonic-acid CID_194014 CCCCCCCCCCCCCCCCCCCC(=O)CCC(CCCCC(=O)O)(O)C CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCC=O)O))))))O)C InChI=1S/C29H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30)24-26-29(2,33)25-21-20-23-28(31)32/h33H,3-26H2,1-2H3,(H,31,32) CGTVVCFTVVGYPL-UHFFFAOYSA-N CC(C)=O;CC(=O)O;CO IMPPAT3_PHYID003549 CID_288121 (-)-Norargemonine norargemonine CID_288121 COc1cc2c(cc1OC)CC1N(C2Cc2c1cc(c(c2)OC)O)C COcccccc6OC))))CCNC6Ccc6cccc6)OC)))O)))))))C InChI=1S/C20H23NO4/c1-21-15-6-12-8-19(24-3)20(25-4)10-14(12)16(21)5-11-7-18(23-2)17(22)9-13(11)15/h7-10,15-16,22H,5-6H2,1-4H3 ZQCGNPNWSMJDEF-UHFFFAOYSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCC2C(C1)CC1NC2CC2CCCCC21 c1ccc2c(c1)CC1NC2Cc2ccccc21 cOC;CN(C)C;cO IMPPAT3_PHYID003550 CID_442168 (-)-Argemonine argemonine CID_442168 CHEBI:80 ZINC000026771533 COc1cc2c(cc1OC)C[C@@H]1N([C@H]2Cc2c1cc(c(c2)OC)OC)C COcccccc6OC))))C[C@@H]N[C@H]6Ccc6cccc6)OC)))OC))))))))C InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1 QEOWCPFWLCIQSL-IRXDYDNUSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCC2C(C1)CC1NC2CC2CCCCC21 c1ccc2c(c1)CC1NC2Cc2ccccc21 cOC;CN(C)C IMPPAT3_PHYID003551 CID_485077 Dihydrochelerythrine dihydrochelerythrine|toddalinine(dihydrochelerythrine) CID_485077 CHEMBL400359 CHEBI:140672 ZINC000004716567 SCHEMBL3864468 MolPort-000-165-434 COc1c(OC)ccc2-c3c(N(Cc12)C)c1cc2OCOc2cc1cc3 COccOC))ccc-ccNCc%106))C))cccOCOc5cc9cc%13 InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 ALZAZMCIBRHMFF-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cOC;cN(C)C;c1cOCO1 IMPPAT3_PHYID003552 CID_5284371 Codeine (-) codeine|codein|codeine|codeine CID_5284371 CHEMBL485 CHEBI:16714 ZINC000003806721 UX6OWY2V7J SCHEMBL3257 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 cOC;CN(C)C;CC=CC;CO IMPPAT3_PHYID003553 CID_12407248 Benzophenanthridine benzophenanthridine CID_12407248 SCHEMBL159417 c1ccc2c(c1)ccc1c2c2ccccc2nc1 cccccc6)cccc6cccccc6nc%10 InChI=1S/C17H11N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-11H OWUNMSGLMUPGEZ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCCC3C12 C1CCC2C(C1)CCC1CNC3CCCCC3C12 c1ccc2c(c1)ccc1cnc3ccccc3c12 cnc IMPPAT3_PHYID003554 CID_185516 Acetonylchelerythrine (+/-)-6-acetonyldihydrochelerythrine|+/--6-acetonyldihydrochelerythrine CID_185516 CHEMBL250267 ZINC000000900902 COc1c(OC)ccc2-c3c(N([C@H](c12)CC(=O)C)C)c1cc2OCOc2cc1cc3 COccOC))ccc-ccN[C@H]c%106)CC=O)C))))C))cccOCOc5cc9cc%13 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1 VGTQLFWIJIABSU-SFHVURJKSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cOC;cN(C)C;CC(C)=O;c1cOCO1 IMPPAT3_PHYID003555 CID_5321865 5,7,2',6'-Tetrahydroxyflavone 2,5,6,7-tetrahydroxyflavone CID_5321865 SCHEMBL8158889 MolPort-047-145-712 Oc1cc(O)c2c(c1)oc(cc2=O)c1c(O)cccc1O OcccO)ccc6)occc6=O)))ccO)cccc6O InChI=1S/C15H10O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-6,16-19H WJXXUIYFPVIHDH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID003556 CID_189060 Angoline angoline CID_189060 CHEMBL4294195 CHEBI:2721 SCHEMBL13103356 MolPort-047-544-184 COC1c2c(-c3c(N1C)c1cc4OCOc4cc1cc3)ccc(c2OC)OC COCcc-ccN6C))cccOCOc5cc9cc%13)))))))))))))cccc6OC)))OC InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3 LVWAKZBZWYHYCJ-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cC(OC)N(C)c;c1cOCO1;cOC IMPPAT3_PHYID003557 CAS_53777-78-9 Dihydrocoptisine dihydrocoptisine C1Oc2c(O1)cc1c(c2)CCN2C1=Cc1ccc3c(c1C2)OCO3 COccO5)cccc6)CCNC6=Ccccccc6C%10))OCO5 InChI=1S/C19H15NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-7H,3-4,8-10H2 FYTDXOGJMXIITH-UHFFFAOYSA-N C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 C1=C2c3cc4c(cc3CCN2Cc2c1ccc1c2OCO1)OCO4 c1cOCO1;cC=C(c)N(C)C IMPPAT3_PHYID003558 CID_5288826 Morphine morphine|morphine,ban CID_5288826 CHEMBL70 CHEBI:17303 ZINC000003812983 76I7G6D29C SCHEMBL2997 O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O O[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 CO;CC=CC;cOC;CN(C)C;cO IMPPAT3_PHYID003559 CID_160522 Oxyhydrastinine oxyhydrastinine|Oxyhydrastinine|oxy-hydrastinine CID_160522 CHEMBL4168934 ZINC000005966916 SCHEMBL3864739 MolPort-000-881-203 CN1CCc2c(C1=O)cc1c(c2)OCO1 CNCCccC6=O))cccc6)OCO5 InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H3 WIUVXEAALLSOQN-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1NCCC2CC3OCOC3CC21 O=C1NCCc2cc3c(cc21)OCO3 cC(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID003560 CID_114943 5,6-Dihydrodibenzo(a,g)quinolizinium protoberberine CID_114943 SCHEMBL918329 c1ccc2-c3cc4ccccc4c[n+]3CCc2c1 cccc-cccccccc6c[n+]%10CCc%14c%18 InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1 UICBHOXXGLYZJH-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 c[n+](c)C IMPPAT3_PHYID003561 CID_643684 Ricinoleic acid ricinoleic acid|Ricinoleic acid|ricinoleic|12-hydroxyoctadec-cis-9-enoic acid (ricinoleic acid)|ricinoleic acids|Ricinoleic acid CID_643684 CHEMBL3186422 CHEBI:28592 ZINC000012954494 I2D0F69854 SCHEMBL18144 MolPort-003-939-239 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O CCCCCC[C@H]C/C=C\CCCCCCCC=O)O))))))))))))O InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1 WBHHMMIMDMUBKC-QJWNTBNXSA-N C/C=C\C;CC(=O)O;CO IMPPAT3_PHYID003562 CID_181538 (+/-)-6-Acetonyldihydrosanguinarine 6-acetonyl dihydrosanguinarine|6-acetonyldihydrosanguinarine|6-acetonyl dihydrosanguinarine|6-acetonyl-dihydrosanguinarine|6-acetonyl-dihydrosanguinarine|8-acetonyldihydrosanguinarine|8-acetonyl-dihydrosanguinarine CID_181538 CHEBI:31022 MolPort-035-705-711 CC(=O)CC1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2 CC=O)CCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 ONEHMWWDDDSJBB-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3 CC(C)=O;c1cOCO1;cN(C)C IMPPAT3_PHYID003563 CID_76313033 SN-Glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate sn-glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate CID_76313033 CHEMBL2288886 OC(=O)CCCCCCC/C=C\CCCCCCOC(COCCCCC/C=C\C/C=C\CCCCCCCC(=O)O)COCCCCCCCCCCCCCCCCCCC(=O)O OC=O)CCCCCCC/C=C\CCCCCCOCCOCCCCC/C=C\C/C=C\CCCCCCCC=O)O)))))))))))))))))))))COCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C56H102O9/c57-54(58)45-39-33-27-21-15-9-4-1-2-6-12-18-24-30-36-42-48-63-51-53(65-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-56(61)62)52-64-49-43-37-31-25-19-13-7-3-5-10-16-22-28-34-40-46-55(59)60/h3,5,8,13-14,19,53H,1-2,4,6-7,9-12,15-18,20-52H2,(H,57,58)(H,59,60)(H,61,62)/b5-3-,14-8-,19-13- WCHVHIDODQSZQQ-VEWCSRGFSA-N CC(=O)O;C/C=C\C;COC IMPPAT3_PHYID003564 CID_440582 (S)-Cheilanthifoline (-) cheilanthifoline|cheilanthifoline CID_440582 CHEBI:16233 ZINC000030725564 SCHEMBL18890976 COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c2OCOc2cc1 COcccCCN[C@H]c6cc%10O))))CccC6)cOCOc5cc9 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 FVXCQULKSPVRPK-HNNXBMFYSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 cOC;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID003565 CID_442072 Lysergamide ergine|lysergic acid amide|ergine|Ergine CID_442072 CHEMBL227213 CHEBI:4819 ZINC000056727892 073830XH10 SCHEMBL183540 CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N CNC[C@@H]C=C[C@H]6Ccc[nH]cc5c9ccc6)))))))))))))C=O)N InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 GENAHGKEFJLNJB-QMTHXVAHSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CN(C)C;cC(=CC)C;c[nH]c;CC(N)=O IMPPAT3_PHYID003566 CID_443884 Ergometrine ergometrine|ergonovine|ergometrine|Ergometrine|ergonovine CID_443884 CHEMBL119443 CHEBI:4822 ZINC000053174604 WH41D8433D SCHEMBL78181 OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C OC[C@@H]NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))C InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 WVVSZNPYNCNODU-XTQGRXLLSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CNC(C)=O;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003567 CID_12309749 Isolysergic acid amide isoergine|isolysergic acid amide|isolysergic acid amide CID_12309749 90DGH6Y8E9 SCHEMBL10400706 CN1C[C@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N CNC[C@H]C=C[C@H]6Ccc[nH]cc5c9ccc6)))))))))))))C=O)N InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 GENAHGKEFJLNJB-IINYFYTJSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CN(C)C;cC(=CC)C;c[nH]c;CC(N)=O IMPPAT3_PHYID003568 CID_115247 Penniclavine penniclavine|Penniclavine CID_115247 28Z5OY3SFA OC[C@@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 OC[C@@]O)CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1 KCHBNRCSCHMJFD-ZBFHGGJFSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003569 CID_5317238 Ethyl caffeate ethyl caffeate|ethylcaffeate|Ethyl caffeate|ethylcaffeate CID_5317238 CHEMBL17347 CHEBI:69656 ZINC000001614326 76GBB1JU5Y SCHEMBL782032 MolPort-004-787-195 CCOC(=O)/C=C/c1ccc(c(c1)O)O CCOC=O)/C=C/cccccc6)O))O InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ WDKYDMULARNCIS-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID003570 CID_5318763 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one kaempferol-3-o-rhamnoside|Kaempferol-3-O-rhamnoside CID_5318763 CHEMBL515798 SCHEMBL15917403 MolPort-044-725-700 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))))O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/s1 SOSLMHZOJATCCP-QBWVUYDZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@H](C)OC;CO IMPPAT3_PHYID003571 CID_441071 Strychnine strychnine|Strychnine CID_441071 CHEMBL227934 CHEBI:28973 ZINC000000119434 H9Y79VD43J SCHEMBL93798 MolPort-001-742-519 O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3 O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CCN[C@H]5C%16))C%16 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 QMGVPVSNSZLJIA-FVWCLLPLSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cN(C)C(=O)C;COC;CC=C(C)C;CN(C)C IMPPAT3_PHYID003572 CID_5281381 Chanoclavine chanoclavin-i|chanoclavine|Chanoclavine|chanoclavines i|chanoclavine CID_5281381 CHEBI:3576 32X6F73RE2 CN[C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)\C)ccc3 CN[C@@H]Ccc[nH]cc5c[C@H]9/C=C/CO))\C))))ccc6 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 SAHHMCVYMGARBT-HEESEWQSSA-N C1CC2CCCC3CCC(C1)C23 C1CC2CCCC3NCC(C1)C23 c1cc2c3c(c[nH]c3c1)CCC2 CNC;c[nH]c;C/C(C)=C/C;CO IMPPAT3_PHYID003573 CID_15559894 Chanoclavine II chanoclavine ii (racemic)|chanoclavine ii (racemic)|chanoclavines ii CID_15559894 3ZLN2ZRI6Q CN[C@@H]1Cc2c[nH]c3c2c([C@@H]1/C=C(/CO)\C)ccc3 CN[C@@H]Ccc[nH]cc5c[C@@H]9/C=C/CO))\C))))ccc6 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15+/m0/s1 SAHHMCVYMGARBT-GJTNBUKJSA-N C1CC2CCCC3CCC(C1)C23 C1CC2CCCC3NCC(C1)C23 c1cc2c3c(c[nH]c3c1)CCC2 CNC;c[nH]c;C/C(C)=C/C;CO IMPPAT3_PHYID003574 CID_440904 Elymoclavine elymoclavine|elymoclavine|Elymoclavine|Elymoclavine CID_440904 CHEMBL3706997 CHEBI:4777 ZINC000000896007 5LR46DLO0D SCHEMBL183704 OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1 OCC=C[C@H][C@H]NC6)C))Cccc6cccc6[nH]c9 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 DAVNRFCJMIONPO-UKRRQHHQSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=CC2c3cccc4[nH]cc(c34)CC2NC1 CO;CC(=CC)C;CN(C)C;c[nH]c IMPPAT3_PHYID003575 CID_5486180 Ergometrinine ergometrinine|ergonovinine|ergometrinine|ergonovinine CID_5486180 CHEMBL1555758 5EXN22NGMW SCHEMBL918411 OC[C@@H](NC(=O)[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C OC[C@@H]NC=O)[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))C InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 WVVSZNPYNCNODU-PLQHRBFRSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CNC(C)=O;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003576 CID_332915 Festuclavine festuclavine CID_332915 CHEMBL13866 CHEBI:65035 ZINC000005706407 88ZK48D2QG SCHEMBL4506789 C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3 C[C@H]CNC)[C@H][C@H]C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 VLMZMRDOMOGGFA-WDBKCZKBSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 c1cc2c3c(c[nH]c3c1)CC1NCCCC21 c[nH]c;CN(C)C IMPPAT3_PHYID003577 CID_11644551 Isosetoclavine isosetoclavine CID_11644551 ZINC000034147782 CN1C[C@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3 CNC[C@]C)O)C=C[C@H]6Ccc[nH]cc5c9ccc6 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16-/m1/s1 BGVUWLLRNRBDAY-GDBMZVCRSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CN(C)C;CO;cC(=CC)C;c[nH]c IMPPAT3_PHYID003578 CID_11482216 Setoclavine setoclavine CID_11482216 ZINC000003823232 UE9HT9P885 CN1C[C@@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3 CNC[C@@]C)O)C=C[C@H]6Ccc[nH]cc5c9ccc6 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1 BGVUWLLRNRBDAY-ZBFHGGJFSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CN(C)C;CO;cC(=CC)C;c[nH]c IMPPAT3_PHYID003579 CID_12312578 Lysergene lysergene|Lysergene CID_12312578 CHEMBL39604 ZINC000014583981 553QH53YND SCHEMBL7640520 C=C1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 C=CCNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H16N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,15,17H,1,7,9H2,2H3/t15-/m1/s1 MVCNPXUMKZNDRO-OAHLLOKOSA-N CC1CCC2CC3CCC4CCCC(C2C1)C43 CC1CNC2CC3CNC4CCCC(C2C1)C34 C=C1C=C2c3cccc4[nH]cc(c34)CC2NC1 cC(=CC(=C)C)C;CN(C)C;c[nH]c IMPPAT3_PHYID003580 CID_14987 Lysergol lysergol|Lysergol|iysergol CID_14987 CHEMBL39947 CHEBI:60528 ZINC000003983953 NTR684Z1AZ SCHEMBL178071 MolPort-001-740-040 OC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 OC[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1 BIXJFIJYBLJTMK-MEBBXXQBSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003581 CID_929091 Isolysergol isolysergol|Isolysergol CID_929091 ZINC000000519549 OC[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 OC[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m0/s1 BIXJFIJYBLJTMK-ZUZCIYMTSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003582 CID_134553 Lysergic acid alpha-hydroxyethylamide lysergic acid α-hydroxyethylamide CID_134553 SCHEMBL3190210 CC(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O CCNC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))O InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)/t10?,12-,16-/m1/s1 WYTJZJPVCDWOOI-WPJLSRQMSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CC(O)NC(C)=O;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID003583 CID_15559956 Isolysergic acid isolysergic acid CID_15559956 ZINC000000897013 27ZA71OH94 SCHEMBL1371966 CN1C[C@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)O CNC[C@H]C=C[C@H]6Ccc[nH]cc5c9ccc6)))))))))))))C=O)O InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1 ZAGRKAFMISFKIO-IINYFYTJSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CN(C)C;cC(=CC)C;c[nH]c;CC(=O)O IMPPAT3_PHYID003584 CID_65098 Norvaline norvaline|valine, nor CID_65098 CHEMBL55612 CHEBI:58441 ZINC000000391821 A70UKS48FE SCHEMBL38405 MolPort-001-792-387 CCC[C@@H](C(=O)O)N CCC[C@@H]C=O)O))N InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 SNDPXSYFESPGGJ-BYPYZUCNSA-N CC(=O)O;CN IMPPAT3_PHYID003585 CID_6167 Colchicine colchicene|colchicine|colchicine CID_6167 CHEMBL107 CHEBI:27882 ZINC000000621853 SML2Y3J35T SCHEMBL8469 MolPort-001-742-594 COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))OC))))))c6OC InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 IAKHMKGGTNLKSZ-INIZCTEOSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC IMPPAT3_PHYID003586 CID_44150282 (S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride stachydrine hyddrochloride|stachydrine hydrochloride|stachydrine-hcl CID_44150282 CHEMBL166795 19Z024IC5E SCHEMBL1340043 MolPort-006-115-981 OC(=O)[C@@H]1CCC[N+]1(C)C.[Cl-] OC=O)[C@@H]CCC[N+]5C)C.[Cl-] InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1 DUNMULOWUUIQIL-RGMNGODLSA-N C1CCCC1 C1CCNC1 C1CC[NH2+]C1 CC(=O)O;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID003587 CID_2236 Aristolochic acid aristolochic acid|aristolochic acid a|aristolochic acid i|aristolochic-acid-i|aristolochine|aristolochic acid|aristolochin CID_2236 CHEMBL93353 CHEBI:2825 ZINC000000000052 94218WFP5T SCHEMBL166284 MolPort-001-797-985 COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) BBFQZRXNYIEMAW-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cOC;c[N+](=O)[O-];c1cOCO1;cC(=O)O IMPPAT3_PHYID003588 CID_101630664 N-Acetylnornuciferine n-acetylnornuciferine CID_101630664 ZINC000013481264 COc1c(OC)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C(=O)C COccOC))cccc6-cccccc6C[C@H]%10NCC%14))C=O)C InChI=1S/C20H21NO3/c1-12(22)21-9-8-14-11-17(23-2)20(24-3)19-15-7-5-4-6-13(15)10-16(21)18(14)19/h4-7,11,16H,8-10H2,1-3H3/t16-/m1/s1 DSYUERSKJXONOW-MRXNPFEDSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CC(=O)N(C)C IMPPAT3_PHYID003589 CID_96710 Aristololactam aristolactam|aristolactam i|aristololactam|aristolactam|aristololactam|aristololactum CID_96710 CHEMBL479127 ZINC000001562070 MolPort-001-835-659 COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3 COcccccc6ccNC=O)cc5c9cOCOc5c9 InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19) MXOKGWUJNGEKBH-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3C4CCCC4CC1C23 OC1NC2CC3CCCCC3C3C4OCOC4CC1C23 O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4 cOC;cNC(=O)c;c1cOCO1 IMPPAT3_PHYID003590 CID_71717616 1(10)-Aristolen-2-one 1(10)-aristolen-2-one CID_71717616 CHEMBL2333552 ZINC000014856069 MolPort-047-581-992 O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@@H]1[C@H]2C1(C)C)C O=CC[C@@H]C)[C@]C=C6)CC[C@@H][C@H]6C3C)C)))))))C InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1 OHIBAYUTHVYXER-JWFUOXDNSA-N CC1CCC2C(CCC3CC32)C1 OC1CCC2C(CCC3CC32)C1 O=C1C=C2CCC3CC3C2CC1 CC(=O)C=C(C)C IMPPAT3_PHYID003591 CID_108168 Aristolochic acid II aristolochic acid ii CID_108168 CHEMBL602280 ZINC000002383163 BB72D5PU2Y SCHEMBL571697 MolPort-006-111-390 [O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O [O-][N+]=O)cccccccc6cc%10cccc6OCO5))))))C=O)O InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) MEEXETVZNQYRSP-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 c[N+](=O)[O-];c1cOCO1;cC(=O)O IMPPAT3_PHYID003592 CID_167493 Aristolochic acid IV aristolochic acid iv|aristolochic acid iv methylether CID_167493 CHEMBL465004 COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O COcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21) GYBINMVKWZEICQ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cOC;c1cOCO1;c[N+](=O)[O-];cC(=O)O IMPPAT3_PHYID003593 CHEMSPIDER_29338203 Pin-2-en-8-ol Pin-2-en-8-ol OCC1(C)C2CC=C(C1C2)C OCCC)CCC=CC6C6))C InChI=1S/C10H16O/c1-7-3-4-8-5-9(7)10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3 MDUZMEFTWKMVTF-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID003594 CID_160246 Methyl aristolate aristolic acid methyl ester CID_160246 CHEMBL520680 COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC COC=O)cccOCOc5cc9cccc6cccc6OC InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3 LBBQPQFZUZOHTO-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cC(=O)OC;c1cOCO1;cOC IMPPAT3_PHYID003595 CID_96709 Aristolochic acid I methyl ester methyl aristolochate|methylaristolochate CID_96709 CHEMBL1684823 COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-] COC=O)cccOCOc5cc9cccc6cccc6OC)))))))))[N+]=O)[O-] InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3 RZUABJWVTLHGHJ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cC(=O)OC;c1cOCO1;cOC;c[N+](=O)[O-] IMPPAT3_PHYID003596 CID_53320351 Aristolamide aristoloamide|aristoloamide|aristolamide CID_53320351 CHEMBL1684821 COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)N COcccccc6cccc6cOCOc5cc9C=O)N InChI=1S/C17H13NO4/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H2,18,19) WRICUAQTIAJGKC-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cOC;c1cOCO1;cC(N)=O IMPPAT3_PHYID003597 CID_56841539 Aristolochic acids aristolochic acids CID_56841539 [O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O.COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O.COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O [O-][N+]=O)cccccccc6cc%10cccc6OCO5))))))C=O)O.COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O.COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O InChI=1S/2C17H11NO7.C16H9NO6/c2*1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h2*2-6H,7H2,1H3,(H,19,20);1-6H,7H2,(H,18,19) FGGYSLIDOXIJNP-UHFFFAOYSA-N c[N+](=O)[O-];c1cOCO1;cC(=O)O;cOC IMPPAT3_PHYID003598 CID_161218 Aristolochic acid d aristolochic acid d|aristolochic acid-d|aristlochic acid IVa|aristolochic acid-D CID_161218 CHEMBL604748 ZINC000002584240 MolPort-039-339-029 COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O COcccO)ccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21) PADIFGYTAXNCRK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cOC;cO;c[N+](=O)[O-];c1cOCO1;cC(=O)O IMPPAT3_PHYID003599 CID_15559789 Ishwarone ishwarone|ishwarone|Ishwarone CID_15559789 ZINC000143256845 C[C@@H]1CCC(=O)[C@@]23[C@@]1(C)C[C@H]1[C@@H](C2)[C@]1(C3)C C[C@@H]CCC=O)[C@@][C@@]6C)C[C@H][C@@H]C6)[C@]3C7)C InChI=1S/C15H22O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,13+,14+,15-/m1/s1 FADPMTSJYFTYLF-COPIHEOBSA-N CC1CCCC2CC3C4CC12CC34 OC1CCCC2CC3C4CC12CC34 O=C1CCCC2CC3C4CC12CC34 CC(=O)C IMPPAT3_PHYID003600 CID_161533 Aristolochene aristolochene|Aristolochene|aristolochene|Aristolochene CID_161533 CHEBI:18027 ZINC000008217507 CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CCC2 CC=C)[C@@H]CC=C[C@]C6)C)[C@H]C)CCC6 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1 YONHOSLUBQJXPR-NFAWXSAZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID003601 CID_14619932 Ishwarane ishwarane|ishwarane|Ishwarane|lshwarane CID_14619932 CC1CCCC23C1(C)CC1C(C2)C1(C3)C CCCCCCC6C)CCCC6)C3C7)C InChI=1S/C15H24/c1-10-5-4-6-15-8-12-11(7-14(10,15)3)13(12,2)9-15/h10-12H,4-9H2,1-3H3 XGEWXQPYPMTSBD-UHFFFAOYSA-N C1CCC23CC4C(CC2C1)C4C3 C1CCC23CC4C(CC2C1)C4C3 C1CCC23CC4C(CC2C1)C4C3 IMPPAT3_PHYID003602 CID_42608203 Ishwarol ishwarol|Ishwarol CID_42608203 C[C@@H]1CCC(C23[C@@]1(C)CC1C(C2)C1(C3)C)O C[C@@H]CCCC[C@@]6C)CCCC6)C3C7)C)))))))O InChI=1S/C15H24O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-12,16H,4-8H2,1-3H3/t9-,10?,11?,12?,13?,14+,15?/m1/s1 VMCKVEZJNIGBQQ-DTZPQEEQSA-N C1CCC23CC4C(CC2C1)C4C3 C1CCC23CC4C(CC2C1)C4C3 C1CCC23CC4C(CC2C1)C4C3 CO IMPPAT3_PHYID003603 CID_117443 Cubebin (-)-cubebin|(-)cubebin|cubebin|cubebin|Cubebin,(-)|Cubebin,(-)- CID_117443 CHEMBL399831 CHEBI:65684 ZINC000004098754 J237078S8A SCHEMBL4884683 O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O[C@H]OC[C@@H][C@H]5Ccccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 DIYWRNLYKJKHAM-MDOVXXIYSA-N C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1 C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1 c1cc2c(cc1CC1COCC1Cc1ccc3c(c1)OCO3)OCO2 CO[C@H](O)C;c1cOCO1 IMPPAT3_PHYID003604 CID_442879 Hinokinin (-) hinokinin|(-)-hinokinin|(-)hinokinin|(+-)-hinokinin|hinokinin|hinkokinin CID_442879 CHEMBL242011 CHEBI:5722 ZINC000001872258 SCHEMBL1121862 MolPort-039-338-821 O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COC[C@@H][C@H]5Ccccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 DDWGQGZPYDSYEL-LSDHHAIUSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2 COC(=O)C;c1cOCO1 IMPPAT3_PHYID003605 CID_442723 Aristolindiquinone aristolindiquinone|napthoquinone-aristolindiquinone CID_442723 CC1=C(O)c2c(C(=O)C1=O)c(C)ccc2O CC=CO)ccC=O)C6=O)))cC)ccc6O InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13-14H,1-2H3 SJBCQYINLQWMKL-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC1=C(O)ccC(=O)C1=O;cO IMPPAT3_PHYID003606 CID_128576 Aristoloside aristololide CID_128576 ZINC000139897358 OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)c2c4OCOc4cc(c2c(c3)[N+](=O)[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1 GMKHAVDYTAXBIY-BSTKLLGTSA-N C1CCC(CC2CCC3CCC4CCC5CCCC5C4C3C2)CC1 C1CCC(OC2CCC3CCC4CCC5OCOC5C4C3C2)OC1 c1cc2ccc3ccc4c(c3c2cc1OC1CCCCO1)OCO4 CO;cO[C@@H](C)OC;cOC;c1cOCO1;c[N+](=O)[O-];cC(=O)O IMPPAT3_PHYID003607 CID_94577 Cepharadione A cephaeradione a|cepharadione a CID_94577 CHEMBL235921 CHEBI:174924 ZINC000001632198 MolPort-039-141-841 O=C1N(C)c2cc3ccccc3c3c2c(C1=O)cc1c3OCO1 O=CNC)cccccccc6cc%10cC%14=O))ccc6OCO5 InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3 RZIGKFTVXWUUCX-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3C4CCCC4CC(C1C)C23 OC1NC2CC3CCCCC3C3C4OCOC4CC(C1O)C23 O=C1Nc2cc3ccccc3c3c4c(cc(c23)C1=O)OCO4 cC(=O)C(=O)N(C)c;c1cOCO1 IMPPAT3_PHYID003608 CID_60123241 beta-Sitostenone 4-stigmasten-3-one|stigmast-4-en-3-one|Stigmast-4-en-3-one|4-stigmasten-3-one|β-sitostenone|stigmast-4-en 3-one|sitostenone beta-|beta-rosasterol|sitostenone, b- CID_60123241 SCHEMBL13324317 CC[C@@H](C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C CC[C@@H]CC)C))CC[C@H]CCCC[C@]5C)CCCC6CCC=CC=O)CC[C@]%106C))))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1 RUVUHIUYGJBLGI-AXAJWWPKSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C IMPPAT3_PHYID003609 CID_253793 Curine (+)-curine|1-bebeerine|1-curine|l-curine|Curine, L-|hayatine|hayatine (+- curine) CID_253793 CHEMBL1169627 ZINC000004098030 6037FRH2SX COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C COcccCCN[C@H]c6cc%10Occcccc6O))))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))ccc6)OC)))O))))))))))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 NGZXDRGWBULKFA-VSGBNLITSA-N C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID003610 CID_160608 3-Hydroxystigmast-5-en-7-one 3beta hydroxytigmast-5-en-7-one|3-beta-hydroxy-stigmast-5-en-7-one|7-keto-beta-sitosterol|7-oxositosterol|7-oxo-beta-sitosterol|7-oxo-β-sitosterol CID_160608 CHEMBL254780 ZINC000005925644 SCHEMBL12484619 MolPort-035-706-299 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1 ICFXJOAKQGDRCT-ZIHMWMKCSA-N CC1CC2CCCCC2C2CCC3CCCC3C12 OC1CC2CCCCC2C2CCC3CCCC3C12 O=C1C=C2CCCCC2C2CCC3CCCC3C12 CC(=CC(=O)C)C;CO IMPPAT3_PHYID003611 CID_9823926 6beta-Hydroxystigmast-4-en-3-one 6-beta-hydroxy-stigmast-4-en-3-one|6beta-hydroxy-4-stigmasten-3-one|6beta-hydroxy-stigmast-4-er-3-one|6h-beta-hydroxy-4-stigmasten-3-one|6β-hydroxystigmast-4-en-3-one CID_9823926 CHEBI:69321 ZINC000033970417 MolPort-039-052-422 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 IWNCBADONFSAAW-NFVQQQKOSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID003612 CID_159819 Aristololactam-glucoside aristolactum n-beta-glucoside CID_159819 OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1 OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))NC=O)ccc5cccOC))cccc6c%10ccc%14)OCO5 InChI=1S/C23H21NO9/c1-30-13-4-2-3-9-10(13)5-12-16-11(6-14-21(17(9)16)32-8-31-14)22(29)24(12)23-20(28)19(27)18(26)15(7-25)33-23/h2-6,15,18-20,23,25-28H,7-8H2,1H3/t15-,18-,19+,20-,23+/m1/s1 GIDCUQKCIZAUKW-AUJACXKFSA-N CC1C2CC3CCCC3C3C4CCCCC4CC(C1C1CCCCC1)C23 OC1C2CC3OCOC3C3C4CCCCC4CC(C23)N1C1CCCCO1 O=C1c2cc3c(c4c2c(cc2ccccc24)N1C1CCCCO1)OCO3 CO;c1cOCO1;cC(=O)N([C@H](C)OC)c;cOC IMPPAT3_PHYID003613 CID_119465 Aristolic acid aristolic acid|aristolic acid CID_119465 CHEMBL486801 0KM5VL3A48 SCHEMBL9871957 COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O COcccccc6cccc6cOCOc5cc9C=O)O InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19) WNMKOPJJPJHXJX-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cOC;c1cOCO1;cC(=O)O IMPPAT3_PHYID003614 CID_519361 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene selina-4(14),11-diene|eudesma-4(14),11-diene|§-selinene CID_519361 CHEBI:49271 C=C1CCCC2(C1CC(CC2)C(=C)C)C C=CCCCCC6CCCC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3 YOVSPTNQHMDJAG-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C IMPPAT3_PHYID003615 CID_101269 Glyceryl 1,3-distearate 1,3-distearin|stearic acid glyceride CID_101269 CHEMBL3989749 ZINC000077293170 733QK35BCI SCHEMBL118948 MolPort-003-941-163 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCC=O)OCCCOC=O)CCCCCCCCCCCCCCCCC))))))))))))))))))))O InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3 IZHVBANLECCAGF-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID003616 CID_148657 Aristolactam AII aristolactam aii CID_148657 CHEMBL390368 ZINC000001612828 MolPort-039-141-798 COc1c(O)cc2c3c1c1ccccc1cc3NC2=O COccO)cccc6cccccc6cc%10NC%13=O InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19) ZEKAIRFOYPDZNC-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cO;cNC(=O)c IMPPAT3_PHYID003617 CID_13992092 5alpha-Stigmastane-3,6-dione 5alpha-stigmastane-3,6-dione CID_13992092 ZINC000034203333 SCHEMBL2528969 MolPort-039-052-412 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1 HMMVBUVVQLUGQA-UMQMBAGDSA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21 CC(=O)C IMPPAT3_PHYID003618 CID_13918477 2-Oxo-kolavenic acid 2-oxo-kolavenic acid|2-oxokolavenic acid CID_13918477 CHEMBL2269078 ZINC000035465086 C/C(=C\C(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C C/C=C\C=O)O)))/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CC=O)C=C6C))))))C InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1 SLMFLTPPPXRYHP-OHGCEXCKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 C/C(C)=C\C(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID003619 CID_6441458 Kolavenic acid kolavenic acid|Kolavenic acid CID_6441458 CHEMBL1517738 OC(=O)/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)\C OC=O)/C=C/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C))))))C))))))))\C InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1 NLVMTSRTOGOFQD-MWRQYBNOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C/C(C)=C/C(=O)O;CC=C(C)C IMPPAT3_PHYID003620 CID_71434464 Caparrapidiol caparrapidiol CID_71434464 C=CC(CCCC(CCC=C(C)C)(O)C)(O)C C=CCCCCCCCC=CC)C)))))O)C)))))O)C InChI=1S/C15H28O2/c1-6-14(4,16)11-8-12-15(5,17)10-7-9-13(2)3/h6,9,16-17H,1,7-8,10-12H2,2-5H3 WNMPAKAQHSXIKK-UHFFFAOYSA-N C=CC;CC=C(C)C;CO IMPPAT3_PHYID003621 CID_234823 Eudesmin eudesmin CID_234823 MolPort-002-140-206 COc1cc(ccc1OC)C1OCC2C1COC2c1ccc(c(c1)OC)OC COcccccc6OC)))))COCCC5COC5cccccc6)OC)))OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 PEUUVVGQIVMSAW-UHFFFAOYSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID003622 CID_12284330 Methyl piperitol methyl piperitol CID_12284330 CHEMBL448226 SCHEMBL3032662 COC1C=C(C)CCC1C(C)C COCC=CC)CCC6CC)C InChI=1S/C11H20O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h7-8,10-11H,5-6H2,1-4H3 BBVRHQWSUQMSQI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC;CC=C(C)C IMPPAT3_PHYID003623 CID_13821316 Aristolactone aristolactone CID_13821316 CHEMBL2333547 ZINC000085799833 C/C/1=C\CCC2=C[C@H]([C@H](CC1)C(=C)C)OC2=O C/C=C\CCC=C[C@H][C@H]CC\%10))C=C)C)))OC5=O InChI=1S/C15H20O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9,13-14H,1,4,6-8H2,2-3H3/b11-5+/t13-,14-/m1/s1 FGWWKPRDQNGBKN-NCWPGJITSA-N CC1CC2CCCCCCCC1C2 OC1OC2CCCCCCCC1C2 O=C1OC2C=C1CCC=CCCC2 C/C=C(\C)C;CC1=CCOC1=O;C=C(C)C IMPPAT3_PHYID003624 CID_165274 Aristolochic acid C aristolochic acid c CID_165274 CHEMBL603494 ZINC000002506675 MolPort-020-005-941 Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O Occcccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20) NBFGYDJKTHENDP-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)CCC1CCC3OCOC3C12 c1ccc2c(c1)ccc1ccc3c(c12)OCO3 cO;c1cOCO1;c[N+](=O)[O-];cC(=O)O IMPPAT3_PHYID003625 CID_5464032 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate 2-phenylethyl-glucosinolate|2-phenylethylglucosinolate CID_5464032 CHEMBL3140279 CHEBI:79347 ZINC000004097572 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/CCcccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1 CKIJIGYDFNXSET-OOMJLXHVSA-N CC(CCC1CCCCC1)CC1CCCCC1 NC(CCC1CCCCC1)SC1CCCCO1 N=C(CCc1ccccc1)SC1CCCCO1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID003626 CID_75263 Isopropyl isothiocyanate isopropyl isothiocyanate|Isopropyl isothiocyanate CID_75263 CHEMBL2208211 ZINC000001841344 46561PKP9T SCHEMBL213474 MolPort-000-147-099 CC(N=C=S)C CCN=C=S)))C InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 VHBFEIBMZHEWSX-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID003627 CID_7673 Phenyl isothiocyanate phenyl isothiocyanate|Phenyl isothiocyanate CID_7673 CHEMBL309036 CHEBI:85103 ZINC000000164500 0D58F84LSU SCHEMBL20984 MolPort-000-145-939 S=C=Nc1ccccc1 S=C=Ncccccc6 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H QKFJKGMPGYROCL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN=C=S IMPPAT3_PHYID003628 CID_10167806 quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside 3-o-(beta-d-galactopyranosyl)-quercetin CID_10167806 CHEBI:66288 ZINC000096085553 SCHEMBL5086742 MolPort-047-544-148 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1 DFNXNCCYQRPZMD-ZDOVWLMSSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID003629 CID_25203515 Kaempferol 3-O-beta-D-glucoside 3-o-beta-d-kaempferol-glucoside|kaempferol 3-o-beta-d-glucoside|kaempferol-3-o-beta-d-glucoside CID_25203515 CHEBI:169942 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c([O-])cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))c[O-])ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-M CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;c[O-];cO IMPPAT3_PHYID003630 CID_5282155 Sophoraflavonoloside 3-o-beta-d-glucosyl-beta-d-kaempferol-xyloside|kaempferol 3-o-sophoroside|kaempferol-3-0-sophoroside|kaempferol-3-o-diglucoside|kaempferol-3-o-sophoroside|kaempferol-3-sophoroside|Kaempferol-3-O-sophoroside|Kaempferol-3-sophoroside|Kaempferol-3-O-diglucoside CID_5282155 CHEMBL2032411 CHEBI:31743 ZINC000004654810 3C1196Z645 SCHEMBL6423194 MolPort-039-337-103 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 LKZDFKLGDGSGEO-UJECXLDQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID003631 CID_62351 3-(Methylthio)propyl isothiocyanate 3-(methylthio)-propyl-isothiocyanate|iberverin|3-(methylthio)propyl isothiocyanate CID_62351 CHEMBL3186484 ZINC000001850039 YTT13BN94Z SCHEMBL668271 MolPort-003-960-091 CSCCCN=C=S CSCCCN=C=S InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 LDKSCZJUIURGMW-UHFFFAOYSA-N CSC;CN=C=S IMPPAT3_PHYID003632 CID_78151 sec-Butyl isothiocyanate 2-butyl-isothiocyanate|sec-butyl isothiocyanate|sec-butylisothiocyanate|sec-butyl-isothiocyanate|2-butyl isothiocyanate|2-butyl isothiocyanates CID_78151 CHEMBL3593576 126JI237AW SCHEMBL331115 MolPort-000-146-961 CC(N=C=S)CC CCN=C=S)))CC InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 TUFJIDJGIQOYFY-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID003633 CID_87436 4-Pentenyl isothiocyanate pent-4-enylisothiocyanate|4-pentenyl-isothiocyanate|4-pentenyl* isothiocyanate CID_87436 CHEMBL3593943 CHEBI:138749 ZINC000002556867 HL8X1CRR9B SCHEMBL1647187 MolPort-028-746-655 C=CCCCN=C=S C=CCCCN=C=S InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 DBISBKDNOKIADM-UHFFFAOYSA-N C=CC;CN=C=S IMPPAT3_PHYID003634 CID_9548618 Phenethyl glucosinolate potassium salt 2-phenethylglucosinolate|2-phenethylglucosinolate|gluconasturtiin CID_9548618 ZINC000013546741 SCHEMBL887122 OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N/OS=O)=O)O))))/CCcccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 CKIJIGYDFNXSET-MFIRQCQASA-N CC(CCC1CCCCC1)CC1CCCCC1 NC(CCC1CCCCC1)SC1CCCCO1 N=C(CCc1ccccc1)SC1CCCCO1 CO;C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID003635 CID_11569 3-Methoxybenzaldehyde m-anisaldehyde|meta-anisaldehyde CID_11569 CHEMBL22585 CHEBI:136805 ZINC000001676373 8ZAO7S0IVH SCHEMBL23188 MolPort-000-871-236 COc1cccc(c1)C=O COcccccc6)C=O InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 WMPDAIZRQDCGFH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cOC IMPPAT3_PHYID003636 CID_8658 2-Methoxybenzaldehyde o-anisaldehyde CID_8658 CHEMBL396295 CHEBI:172139 ZINC000001090557 7CP821WF2W SCHEMBL66490 MolPort-000-871-212 O=Cc1ccccc1OC O=Ccccccc6OC InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 PKZJLOCLABXVMC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cOC IMPPAT3_PHYID003637 CID_5375177 Plastoquinone A plastoquinone a|plastoquinone-9|plastoquinone CID_5375177 CHEBI:28377 ZINC000062233699 OAC30J69CN SCHEMBL323746 C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C C/C=C\CC/C=C/CC/C=C/CC/C=C/CC=CC=O)C=CC6=O))C))C)))))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))\C InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ FKUYMLZIRPABFK-IQSNHBBHSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 C/C=C(\C)C;C/C=C(/C)C;CC1=CC(=O)C(C)=C(C)C1=O;CC=C(C)C IMPPAT3_PHYID003638 CID_32464 Acetylshikonin acetyl shikonin|acetylshikonin|arnebin-3 CID_32464 CHEMBL28569 CHEBI:81069 SCHEMBL1240671 MolPort-039-338-115 CC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C CC=O)OCC=CC=O)ccC6=O))cO)ccc6O))))))))))CC=CC)C InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3 WNFXUXZJJKTDOZ-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC(C)=O;CC1=CC(=O)ccC1=O;cO;CC=C(C)C IMPPAT3_PHYID003639 CID_5281558 Arnebinol arnebinol CID_5281558 CHEBI:2827 C/C/1=C\Cc2cc(OC/C(=C/CC1)/C)ccc2O C/C=C\CcccOC/C=C/CC\%12)))/C))))ccc6O InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+ BSXTWYDVYNXVHH-YKNDAMCPSA-N C1CCCCC2CCCC(CCCC1)C2 C1CCCCC2CCCC(C2)OCCC1 C1=CCOc2cccc(c2)CC=CCC1 C/C=C(\C)C;cOC;cO IMPPAT3_PHYID003640 CID_135906 Arnebinone arnebinone CID_135906 CHEBI:2828 COC1=C(OC)C(=O)C2=C(C1=O)C(CCC2(C)C=C)C(=C)C COC=COC))C=O)C=CC6=O))CCCC6C)C=C)))))C=C)C InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3 OXNJGMNJOVOFOW-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)C2=C1CCCC2 COC1=C(OC)C(=O)C(=C(C)C1=O)C;C=CC;C=C(C)C IMPPAT3_PHYID003641 CID_5321287 Shikonofuran B shikonofuran b|Shikonofuran B CID_5321287 CCC(C(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C CCCC=O)OCccocc5)cccO)ccc6O)))))))))))CC=CC)C)))))))C InChI=1S/C21H26O5/c1-5-14(4)21(24)26-19(9-6-13(2)3)15-10-20(25-12-15)17-11-16(22)7-8-18(17)23/h6-8,10-12,14,19,22-23H,5,9H2,1-4H3 PEZOMNLHRUVLDV-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCO2)CC1 c1ccc(-c2ccco2)cc1 COC(C)=O;coc;cO;CC=C(C)C IMPPAT3_PHYID003642 CID_5321288 Shikonofuran C shikonofuran c|Shikonofuran C CID_5321288 CHEMBL1946217 CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C CCCC=O)OCccocc5)cccO)ccc6O)))))))))))CC=CC)C))))))))C InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3 RQSVDMLEQSPRMK-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCO2)CC1 c1ccc(-c2ccco2)cc1 COC(C)=O;coc;cO;CC=C(C)C IMPPAT3_PHYID003643 CID_98914 Deoxyshikonin arnebin-7|deoxyshikonin|Deoxyshikonin CID_98914 CHEMBL486627 CHEBI:81530 ZINC000001730009 X908DXC99I SCHEMBL2873443 MolPort-035-785-199 CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C CC=CCCC=CC=O)ccC6=O))cO)ccc6O)))))))))))))C InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 VOMDIEGPEURZJO-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID003644 CID_6438590 Arnebifuranone arnebifuranone CID_6438590 COC1=C(OC)C(=O)C=C(C1=O)C/C(=C\CCc1cocc1)/C COC=COC))C=O)C=CC6=O))C/C=C\CCccocc5))))))))/C InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5- AROFVSZVAKNDAP-XGICHPGQSA-N CC1CCC(C)C(CCCCCC2CCCC2)C1 OC1CCC(O)C(CCCCCC2CCOC2)C1 O=C1C=CC(=O)C(CC=CCCc2ccoc2)=C1 COC1=C(OC)C(=O)C(C)=CC1=O;C/C=C(\C)C;coc IMPPAT3_PHYID003645 CID_479502 beta-Hydroxyisovalerylshikonin beta-hydroxyisovalerylshikonin|β-hydroxyisovalerylshikonin CID_479502 CHEMBL397309 ZINC000002525131 SCHEMBL842120 MolPort-046-836-834 O=C(CC(O)(C)C)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C O=CCCO)C)C)))O[C@@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))CC=CC)C InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1 MXANJRGHSFELEJ-MRXNPFEDSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC(=O)OC;CO;CC1=CC(=O)ccC1=O;cO;CC=C(C)C IMPPAT3_PHYID003646 CID_32465 Dmask betabeta-dimethylacrylshikonin CID_32465 SCHEMBL4279672 MolPort-046-593-465 CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C CC=CCCC=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)C=CC)C))))))))C InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3 BATBOVZTQBLKIL-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;COC(=O)C=C(C)C IMPPAT3_PHYID003647 CID_471912 Caffeic acid tetramer glucoside caffeic acid tetramer glucoside CID_471912 OCC1OC(Oc2cc3c(cc2O)C=C(C([C@@H]3c2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOcccccc6O)))C=CC[C@@H]6cccccc6)O))O))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))))))))CCC6O))O))O InChI=1S/C42H40O21/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57)/t30-,31-,32?,33-,34?,35?,36?,37?,42?/m1/s1 HRBXHLVQWNWQGM-LKPMOKQPSA-N CC(CCCC1CCCCC1)C1CC2CCC(CC3CCCCC3)CC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 OC(OCCC1CCCCC1)C1CC2CCC(OC3CCCCO3)CC2C(C2CCCCC2)C1C(O)OCCC1CCCCC1 O=C(OCCc1ccccc1)C1=Cc2ccc(OC3CCCCO3)cc2C(c2ccccc2)C1C(=O)OCCc1ccccc1 CO;cOC(C)OC;cO;cC=C(C(=O)OC)C;CC(=O)OC;CC(=O)O IMPPAT3_PHYID003648 CID_14562695 Des-o-methyllasiodiplodin des-o-methyllasiodiplodin CID_14562695 ZINC000034319583 C[C@H]1CCCCCCCc2c(C(=O)O1)c(O)cc(c2)O C[C@H]CCCCCCCccC=O)O%12))cO)ccc6)O InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1 NFEVFCAOVZCHBN-NSHDSACASA-N CC1CCCCCCCCCC2CCCCC12 OC1OCCCCCCCCC2CCCCC21 O=C1OCCCCCCCCc2ccccc21 cC(=O)OC;cO IMPPAT3_PHYID003649 CID_129711776 Desoxyshikonin desoxyshikonin CID_129711776 CC(=CC[C@H](C1CC(=O)c2c(C1)c(O)ccc2O)O)C CC=CC[C@H]CCC=O)ccC6)cO)ccc6O))))))))))O))))C InChI=1S/C16H20O4/c1-9(2)3-4-12(17)10-7-11-13(18)5-6-14(19)16(11)15(20)8-10/h3,5-6,10,12,17-19H,4,7-8H2,1-2H3/t10?,12-/m1/s1 XDIFJVFIEIJYNB-TVKKRMFBSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 CC=C(C)C;cC(=O)C;cO;CO IMPPAT3_PHYID003650 CID_479500 Isobutyrylshikonin isobutyrylshikonin|isobutylshikonin CID_479500 CHEMBL9416 CHEBI:81070 ZINC000001702730 SCHEMBL3298557 MolPort-046-936-569 CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C CC=CC[C@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)CC)C)))))))C InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1 BVRYLTBIGIAADD-MRXNPFEDSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;CC(=O)OC IMPPAT3_PHYID003651 CID_56842722 5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone 2-acetate alkannin acetate CID_56842722 [O-]C(=O)CC1(CC(=O)c2c(C1=O)c(O)ccc2O)C(CC=C(C)C)O [O-]C=O)CCCC=O)ccC6=O))cO)ccc6O)))))))))CCC=CC)C))))O InChI=1S/C18H20O7/c1-9(2)3-6-13(22)18(8-14(23)24)7-12(21)15-10(19)4-5-11(20)16(15)17(18)25/h3-5,13,19-20,22H,6-8H2,1-2H3,(H,23,24)/p-1 DXDKUSNRUQYNHG-UHFFFAOYSA-M CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1CCC(=O)c2ccccc21 CC(=O)[O-];cC(=O)C;cO;CC=C(C)C;CO IMPPAT3_PHYID003652 CID_335426 [1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate alkannin isovalerate CID_335426 SCHEMBL13389448 CC(CC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C CCCC=O)OCC=CC=O)ccC6=O))cO)ccc6O))))))))))CC=CC)C))))))))C InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3 UTOUNDHZJFIVPK-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC(C)=O;CC1=CC(=O)ccC1=O;cO;CC=C(C)C IMPPAT3_PHYID003653 CID_5208 C.I. Natural Red 20 shikalkin CID_5208 CHEMBL29285 CHEBI:174748 SCHEMBL3182028 MolPort-008-346-810 CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C CC=CCCC=CC=O)ccC6=O))cO)ccc6O))))))))))O))))C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3 NEZONWMXZKDMKF-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;CO IMPPAT3_PHYID003654 CID_100203 Alkannin-beta-hydroxyisovalerate alkannin-beta-hydroxyisovalerate CID_100203 O=C(CC(O)(C)C)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C O=CCCO)C)C)))OCC=CC=O)ccC6=O))cO)ccc6O))))))))))CC=CC)C InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3 MXANJRGHSFELEJ-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC(C)=O;CO;CC1=CC(=O)ccC1=O;cO;CC=C(C)C IMPPAT3_PHYID003655 CID_23524 Heptacosanoic acid heptacosanoic acid CID_23524 CHEBI:78710 ZINC000006921166 9J1CDT7DOJ SCHEMBL17273169 MolPort-003-901-043 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29) VXZBFBRLRNDJCS-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID003656 CID_442720 Alkannin beta,beta-dimethylacrylate alkannin beta,beta-dimethylacrylate CID_442720 CHEMBL513640 CHEBI:2579 ZINC000016954712 SCHEMBL4284806 MolPort-020-005-779 CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C CC=CC[C@@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)C=CC)C))))))))C InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1 BATBOVZTQBLKIL-KRWDZBQOSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O;cO;CC(C)=CC(=O)OC IMPPAT3_PHYID003657 CID_442145 Arnicolide A arnicolide|arnicolide a CID_442145 CHEMBL425554 CHEBI:2829 ZINC000004097997 CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C CC=O)O[C@H][C@H][C@H]OC=O)[C@H]5C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))C InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 NEIIKBWBBCJSQU-HESYKRBGSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 CC(=O)OC;COC(=O)C;O=C1C=CCC1 IMPPAT3_PHYID003658 CID_14656908 6-O-isovaleryldihydrohelenalin arnicolide b CID_14656908 CHEMBL452752 ZINC000040380538 CC(CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C))))))))))C InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1 XOSUIROVCFABAY-QUQQNCTQSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 CC(=O)OC;O=C1C=CCC1;COC(=O)C IMPPAT3_PHYID003659 CID_14656910 Arnicolide C arnicolide c|arnicolide C CID_14656910 ZINC000031168009 MolPort-005-945-745 O=C(C(C)C)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C O=CCC)C))O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C InChI=1S/C19H26O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1 WKUOPGZYLRFCHJ-APDQSUQKSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 CC(=O)OC;O=C1C=CCC1;COC(=O)C IMPPAT3_PHYID003660 CID_182199 Arnicolide D arnicolide d CID_182199 CHEMBL187998 ZINC000006031422 MolPort-005-945-744 C[C@@H]1C[C@H]2OC(=O)[C@H]([C@H]2[C@@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C)C C[C@@H]C[C@H]OC=O)[C@H][C@H]5[C@@H][C@][C@H]%10C=CC5=O)))))C))OC=O)C=C)C))))))C InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1 NZESEVTYUVXOTC-APDQSUQKSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 COC(=O)C;O=C1C=CCC1;C=C(C)C(=O)OC IMPPAT3_PHYID003661 CID_3032910 Dihydrohelenalin dihydrohelenalin|11,13-dihydrohelenalin CID_3032910 C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@H](C2)C C[C@@H]C=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)C=C[C@H]5[C@H]C%10)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8-,9-,10+,12+,13-,15-/m0/s1 ICKWITMQEROMDG-MIYBGKPYSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 COC(=O)C;CO;O=C1C=CCC1 IMPPAT3_PHYID003662 CID_6443299 Flavochrome flavochrome CID_6443299 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/CC=CCCC6C)C)))))C)))))\C InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ QWVMSYBGKWZIIE-FZKBJVJCSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1C=CCCC1 C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C;COC IMPPAT3_PHYID003663 CID_442142 Angustibalin helenalin acetate|Helenalin acetate CID_442142 CHEMBL486196 CHEBI:2723 SCHEMBL509228 CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C CC=O)O[C@H][C@H][C@H]OC=O)C5=C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))C InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 DCNRYQODUSSOKC-HKHYKUHTSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 CC(=O)OC;C=C1CCOC1=O;O=C1C=CCC1 IMPPAT3_PHYID003664 CID_173069 Helenalin methacrylate helenalin methacrylate|Helenalin methacrylate CID_173069 ZINC000006031433 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C C[C@@H]C[C@H]OC=O)C=C)[C@H]5[C@@H][C@][C@H]%10C=CC5=O)))))C))OC=O)C=C)C InChI=1S/C19H22O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10,12-13,15-16H,1,4,8H2,2-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1 USRAFFQOAADTTD-SVAVSBTGSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 C=C1CCOC1=O;O=C1C=CCC1;C=C(C)C(=O)OC IMPPAT3_PHYID003665 CID_21723763 2,3,11,13-Tetrahydrohelenalin tetrahydrohelenalin CID_21723763 CHEMBL1170900 C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C C[C@@H]C=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)CC[C@H]5[C@@H]C%10)C InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 LWZYMGJOEZRREO-ZIXXKTFOSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)CCC3CCC2O1 COC(=O)C;CO;CC(=O)C IMPPAT3_PHYID003666 CID_6442202 6-O-Tiglorylbutyrylhelenalin 6-o-tigloylhelenalin|6-o-tigloyl-helenalin CID_6442202 CHEMBL486397 ZINC000014500968 MolPort-047-145-347 C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)\C C/C=C/C=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)C5=C)))))))))\C InChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11,13-14,16-17H,4,9H2,1-3,5H3/b10-6+/t11-,13+,14-,16-,17+,20+/m1/s1 IRVAQGHUDIVGEA-UZYNNVTJSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 C/C=C(\C)C(=O)OC;O=C1C=CCC1;C=C1CCOC1=O IMPPAT3_PHYID003667 CID_23205 Helenalin helenalin|Helenalin CID_23205 CHEMBL338474 CHEBI:5635 ZINC000004098120 4GUY9L896T SCHEMBL161593 MolPort-044-561-384 C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C C=CC=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)C=C[C@H]5[C@@H]C%10)C InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 ZVLOPMNVFLSSAA-XEPQRQSNSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 C=C1CCOC1=O;CO;O=C1C=CCC1 IMPPAT3_PHYID003668 CID_5282152 Lonicerin lonicerin|luteolin-7-o-neohesperidoside|scolymoside|veronicastroside|Lonicerin|Scolymoside CID_5282152 CHEMBL452979 CHEBI:31788 ZINC000004654803 SCHEMBL2146638 MolPort-044-831-701 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 SHPPXMGVUDNKLV-KMFFXDMSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID003669 CID_5318645 isorhamnetin-3-O-glucoside 3-o-beta-d-glucoside-isorhamnetin|isorhamnetin-3-o-beta-d-glucoside|isorhamnetin-3-o-glucoside|isorhamnetin-3-o-rhamnoglucoside|Isorhamnetin-3-O-glucoside|isorhamnetin-3-o-beta-glucoside|isorhamnetin 3-o-glucoside CID_5318645 CHEMBL234316 CHEBI:75750 ZINC000004349394 BI252A6EPL SCHEMBL2025447 MolPort-039-052-283 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 CQLRUIIRRZYHHS-LFXZADKFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID003670 CID_15291051 Laciniatin laciniatin|Laciniatin CID_15291051 073088SZAR COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC COcccccc6O)))cocccO)ccc6c=O)c%10O))))O))OC InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 MBAMSENKVRMPKA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003671 CID_5321435 Spinacetin 3’,4’,5,7-tetrahydroxy-3-6-dimethoxyflavone|spinacetin|Spinacetin|spinacetin (umbelliferone) CID_5321435 CHEBI:175364 5FBC7BNF1S SCHEMBL19461012 MolPort-046-790-537 COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))OC InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 XWIDINOKCRFVHQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003672 CID_123784 2-Pyrrolidineacetic acid 2-pyrrolidine acetic acid CID_123784 CHEBI:166840 C7315YL6ZG SCHEMBL1476244 MolPort-000-004-343 OC(=O)CC1CCCN1 OC=O)CCCCCN5 InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9) ADSALMJPJUKESW-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)O;CNC IMPPAT3_PHYID003673 CID_149801 Isotussilagine isotussilagine|Isotussilagine|tussilagine, iso CID_149801 1H26FL57DF COC(=O)[C@H]1[C@@H]2CCCN2C[C@]1(C)O COC=O)[C@H][C@@H]CCCN5C[C@]8C)O InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10-/m0/s1 LADVYSUMGRTFSZ-XKSSXDPKSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID003674 CID_185071 Tussilagine tussilagine|Tussilagine CID_185071 CHEBI:9782 N9VOG4YJ1H COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O COC=O)[C@H][C@@H]CCCN5C[C@@]8C)O InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1 LADVYSUMGRTFSZ-QXFUBDJGSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID003675 CID_10283355 1,3,4-Tri-O-caffeoylquinic acid 1,4,5-tri-o-caffeoyl quinic acid|1,4,5-tri-o-caffeoylquinic acid CID_10283355 ZINC000195841846 O=C(O[C@]1(C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@]C[C@@H]O)[C@H][C@@H]C6)OC=O)/C=C/cccccc6)O))O))))))))))OC=O)/C=C/cccccc6)O))O))))))))))))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(42)47-28-17-34(33(45)46,49-31(44)12-6-20-3-9-23(37)26(40)15-20)16-27(41)32(28)48-30(43)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-41H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32-,34+/m1/s1 ZDYRXGIWSQSHSO-YOWOTECTSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCC(OC(O)CCC2CCCCC2)C(OC(O)CCC2CCCCC2)C1 O=C(C=Cc1ccccc1)OC1CCC(OC(=O)C=Cc2ccccc2)C(OC(=O)C=Cc2ccccc2)C1 c/C=C/C(=O)OC;CO;cO;CC(=O)O IMPPAT3_PHYID003676 CID_6477001 8-Hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-((acetyloxy)methyl)-2-butenoate eupatofolin CID_6477001 C/C=C(/C(=O)OC1C/C(=C\C(O)C/C(=C\C2C1C(=C)C(=O)O2)/C)/C)\COC(=O)C C/C=C/C=O)OCC/C=C\CO)C/C=C\CC%10C=C)C=O)O5))))))/C)))))/C))))))\COC=O)C InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9-,13-8-,16-6+ WTROTTYFRJDSKY-UITBJEMISA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(\C)C(=O)OC;C/C=C(/C)C;CO;C=C1CCOC1=O;COC(C)=O IMPPAT3_PHYID003677 CID_5281678 Patuletin 3,3',4',5,7-pentahydroxy-6-methoxyflavone|patuletin|Patuletin CID_5281678 CHEMBL465155 CHEBI:75164 9BNM33N01N SCHEMBL1144553 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O COccO)cccc6O))c=O)cco6)cccccc6)O))O))))))O InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3 JMIFIYIEXODVTO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID003678 CID_44559333 Arnifolin arnifolin CID_44559333 CHEMBL452753 ZINC000014820280 C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C[C@@H]3O)C)OC(=O)C2=C)\C C/C=C/C=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C[C@@H]5O))))))C)))OC=O)C5=C)))))))))\C InChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-13,15-17,21H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,15-,16-,17+,20-/m1/s1 OUCLBKPZGHAPKI-PFNWYZTJSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3CCC(=O)C3CC12 C/C=C(\C)C(=O)OC;CC(=O)C;CO;C=C1CCOC1=O IMPPAT3_PHYID003679 CID_470259 (3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylene-docosahydro-picene-3,8-diol arnidenediol|arnidiol|arnidiol CID_470259 C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CCC3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C=CCC[C@][C@@H][C@@H]6C))[C@H]CCC[C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22?,23+,24+,25+,27+,28-,29-,30-/m1/s1 IOPDFSGGBHSXSV-MIISSIQISA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CO;C=C(C)C IMPPAT3_PHYID003680 CID_10910652 beta-Isocomene beta-isocomene|β -isocomene|β-isocomene CID_10910652 ZINC000137094322 C=C1C[C@]2([C@@]3([C@@]1(C)CC[C@H]3C)CCC2)C C=CC[C@][C@@][C@@]5C)CC[C@H]5C)))))CCC5))))C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15-/m1/s1 KPKLYXVMHOVJJL-UQOMUDLDSA-N CC1CC2CCCC23CCCC13 CC1CC2CCCC23CCCC13 C=C1CC2CCCC23CCCC13 C=C(C)C IMPPAT3_PHYID003681 CID_42608193 (+)-Arnicenone arnicenone CID_42608193 ZINC000059778937 C[C@H]1CC(=O)[C@]2([C@]31CCC[C@]3(C)C=C2C)C C[C@H]CC=O)[C@][C@@]5CCC[C@]5C)C=C8C))))))))C InChI=1S/C15H22O/c1-10-8-12(16)14(4)11(2)9-13(3)6-5-7-15(10,13)14/h9-10H,5-8H2,1-4H3/t10-,13+,14-,15-/m0/s1 RRCHUAUWSLVPRW-PUPMMZHASA-N CC1CCC23CCCC2CCC13 OC1CCC23CCCC2CCC13 O=C1CCC23CCCC2C=CC13 CC(=CC)C;CC(=O)C IMPPAT3_PHYID003682 CID_129165 10-Acetoxy-8,9-epoxythymol isobutyrate 10-acetoxy-89-epoxythymol isobutyrate CID_129165 CC(=O)OCC1OC1c1ccc(cc1OC(=O)C(C)C)C CC=O)OCCOC3cccccc6OC=O)CC)C))))))C InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3 CHFWFMPGEYPRST-UHFFFAOYSA-N C1CCC(C2CC2)CC1 C1CCC(C2CO2)CC1 c1ccc(C2CO2)cc1 COC(C)=O;cC1OC1C;cOC(C)=O IMPPAT3_PHYID003683 CID_185367 6-O-(2-Methyl)-butyrylhelenalin 6-o-2-methyl-butyrylhelenalin CID_185367 MolPort-047-145-348 CCC(C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)C CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)C5=C)))))))))C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1 IFEHNUQNAATZSJ-GUAFMPNVSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 CC(=O)OC;O=C1C=CCC1;C=C1CCOC1=O IMPPAT3_PHYID003684 CID_13984469 Tricin 7-glucoside tricin-7-o-glucoside|glucotricin CID_13984469 SCHEMBL22345059 OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)C(C(C1O)O)O OCCOCOcccO)ccc6)occc6=O)))cccOC))ccc6)OC)))O)))))))))))))CCC6O))O))O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3 JGXFMIJHKASCIZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID003685 CID_6443428 Yingzhaosu A yingzhaosu a|Yingzhaosu A CID_6443428 12M9EZ4ZWA SCHEMBL1039173 C[C@@H]1CC[C@H]2C[C@@H]1OO[C@]2(C)/C=C/[C@@H](C(O)(C)C)O C[C@@H]CC[C@H]C[C@@H]6OO[C@]6C)/C=C/[C@@H]CO)C)C))O InChI=1S/C15H26O4/c1-10-5-6-11-9-12(10)18-19-15(11,4)8-7-13(16)14(2,3)17/h7-8,10-13,16-17H,5-6,9H2,1-4H3/b8-7+/t10-,11+,12+,13+,15-/m1/s1 CWGVNUWQWUADFX-IJOGBMPNSA-N C1CC2CCCC(C1)C2 C1CC2COOC(C1)C2 C1CC2COOC(C1)C2 COOC;C/C=C/C;CO IMPPAT3_PHYID003686 CID_72710725 Yingzhaosu B yingzhaosu b|Yingzhaosu B CID_72710725 WUO4X7137X O[C@@H]([C@@H](C(O)(C)C)O)/C=C(/[C@H]1CCC(=CC1)C)\C O[C@@H][C@@H]CO)C)C))O))/C=C/[C@H]CCC=CC6))C)))))\C InChI=1S/C15H26O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5,9,12-14,16-18H,6-8H2,1-4H3/b11-9+/t12-,13-,14+/m1/s1 AKKKUKIATLHYKF-VVWFOINXSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;C/C(C)=C\C;CC=C(C)C IMPPAT3_PHYID003687 CID_77514 Atherospermidine atherospermidine CID_77514 CHEBI:28780 E21QMO70E2 SCHEMBL6690046 COc1c2OCOc2c2-c3ccccc3C(=O)c3c2c1ccn3 COccOCOc5c-cccccc6C=O)cc%10c%17ccn6 InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3 MDFFNDBAEOHIDY-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID003688 CID_10988717 Yingzhaosu C, (3R-cis)- yingzhaosu c CID_10988717 T446NC4FK9 Cc1ccc(cc1)[C@]1(C)CC[C@@H](OO1)C(O)(C)C Ccccccc6))[C@]C)CC[C@@H]OO6))CO)C)C InChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1 FCQCSKGBKUYFSW-HIFRSBDPSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCOO2)CC1 c1ccc(C2CCCOO2)cc1 COOC;CO IMPPAT3_PHYID003689 CID_76965835 Yingzhaosu D yingzhaosu d|Yingzhaosu D CID_76965835 H2YF6RT7WP CC1=CC[C@H](CC1)[C@](/C=C/[C@H](C(O)(C)C)O)(O)C CC=CC[C@H]CC6))[C@]/C=C/[C@H]CO)C)C))O))))O)C InChI=1S/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1 LWZJOPWOCKMHSC-YJQVIICOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C/C;CO IMPPAT3_PHYID003690 CID_13891896 Isopiline isopiline|Isopiline CID_13891896 CHEMBL508011 ZINC000014775234 COc1c(O)c2-c3ccccc3C[C@@H]3c2c(c1OC)CCN3 COccO)c-cccccc6C[C@@H]c%10cc%14OC)))CCN6 InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 XLXSXOHBVGWKMT-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID003691 CID_440595 (R)-N-Methylcoclaurine n-methylcoclaurine|n-methyl coclaurine CID_440595 CHEBI:16387 ZINC000000895617 SCHEMBL18179206 COc1cc2CCN([C@@H](c2cc1O)Cc1ccc(cc1)O)C COcccCCN[C@@H]c6cc%10O))))Ccccccc6))O)))))))C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1 BOKVLBSSPUTWLV-MRXNPFEDSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID003692 CID_133381 Norstephalagine norstephalagine|Norstephalagine CID_133381 CHEMBL257745 COc1c2OCOc2c2-c3ccccc3C[C@@H]3c2c1CCN3 COccOCOc5c-cccccc6C[C@@H]c%10c%17CCN6 InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1 TYZKUSBTFHNPMV-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CNC IMPPAT3_PHYID003693 CID_12309865 Quercetin-3-O-arabinoside quercetin-3-o-arabinoside|quercetin 3-o-arabinoside|quercetin and its 3-o-arabinoside CID_12309865 CHEBI:141135 ZINC000014684626 SCHEMBL38138 MolPort-044-726-606 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@H]OC[C@H][C@H][C@@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m1/s1 PZZRDJXEMZMZFD-KRLKJCFRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@H](C)OC;CO IMPPAT3_PHYID003694 CID_102507264 Tritriacontanoic acid pentadecyl ester pentadecyl tritriacontanoate CID_102507264 ZINC000085974380 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCCC InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 IEVSCQNCFQDVFI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003695 CID_5318566 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one calycanthoside|isofraxidin-7-glucoside|Isofraxidin-7-glucoside CID_5318566 ZINC000033831993 MolPort-019-937-200 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6OC)))oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1 IKUQEFGEUOOPGY-QSDFBURQSA-N CC1CCC2CCC(CC3CCCCC3)CC2C1 OC1CCC2CCC(OC3CCCCO3)CC2O1 O=c1ccc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;cOC;coc;c=O IMPPAT3_PHYID003696 CID_114522 2-Hydroxydodecyl methacrylate 2-hydroxydodecyl methacrylate|Ketones CID_114522 SCHEMBL2763347 CCCCCCCCCCC(COC(=O)C(=C)C)O CCCCCCCCCCCCOC=O)C=C)C)))))O InChI=1S/C16H30O3/c1-4-5-6-7-8-9-10-11-12-15(17)13-19-16(18)14(2)3/h15,17H,2,4-13H2,1,3H3 RDFIICFCNKXLHC-UHFFFAOYSA-N C=C(C)C(=O)OC;CO IMPPAT3_PHYID003697 CID_442138 Absinthin absinthin CID_442138 CHEBI:2366 ZINC000008214476 OE5992O64P SCHEMBL873059 MolPort-028-600-130 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5C=C5)C))[C@H]OC=O)[C@H][C@@H]5CC[C@]%10C)O)))))C)))))))))))))C)O InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 PZHWYURJZAPXAN-ILOFNVQHSA-N CC1CC2CCCC3C(CC4C3C3CCC45C4CC(C)CC4CCCC35)C2C1 OC1CC2CCCC3C(CC4C3C3CCC45C3CCCC3CC(O)OC35)C2O1 O=C1CC2CCCC3C(=CC4C3C3C=CC45C3CCCC3CC(=O)OC35)C2O1 CO;COC(=O)C;CC(=C(C)C)C;CC(=CC)C IMPPAT3_PHYID003698 CID_44558930 Anabsinthin anabsinin|anabsinthin CID_44558930 CHEMBL502386 ZINC000042807138 7HI090W6CT C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4(C1)C)C)C)(C)O C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@]%11C%14)C)))C)))))C)))))))))))))C)O InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1 XDKZYFZYOVAAKJ-VXVJPEHISA-N CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1 OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1 O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1 COC(=O)C;CO;CC(=C(C)C)C;COC IMPPAT3_PHYID003699 CID_442146 Artabsin artabasin|artabsin CID_442146 CHEBI:2848 O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O O=CO[C@H][C@H][C@@H]5C))CC[C@]C=CCC=C%105)C)))))C)O InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 BXBCLQRTBGRRDB-MJVIGCOGSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3CCCC3C2O1 O=C1CC2CCCC3=CCC=C3C2O1 COC(=O)C;CC1=C(C)C(=CC1)C;CO IMPPAT3_PHYID003700 CID_90471461 Artabin artabin CID_90471461 C/C/1=C/C[C@H](O)/C(=C\[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C C/C=C/C[C@H]O)/C=C\[C@@H][C@@H]CC\%10))[C@@H]C)C=O)O5))))))/C InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5-,10-8-/t11-,12+,13+,14-/m1/s1 RLHPCSSGTQNSJN-DCOVWINISA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 C/C=C(/C)C;CO;C/C(=C/C)C;COC(=O)C IMPPAT3_PHYID003701 CID_101087895 Absintholide absintholide CID_101087895 ZINC000095619893 O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=C2[C@]2(C)C(=O)[C@H]1[C@]1([C@@H]2[C@H](O)C2=C1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]2(C)O)C)C)(C)O O=CO[C@H][C@H][C@@H]5C))CC[C@]C=C7[C@]C)C=O)[C@H]5[C@][C@@H]5[C@H]O)C=C5[C@H]OC=O)[C@H][C@@H]5CC[C@]%10C)O)))))C)))))))))C)))))))C)O InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1 ANVQPXYQHSOZNE-UMDUJLOZSA-N CC1CC2CCCC3CC4C5C(C)C(C6CCCC7CC(C)CC7C65)C4C3C2C1 OC1CC2CCCC3CC4C5C(O)C(C6CCCC7CC(O)OC7C65)C4C3C2O1 O=C1CC2CCCC3=C(C2O1)C1C(=O)C3C2C3=C(CCCC4CC(=O)OC34)CC12 COC(=O)C;CO;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID003702 CID_102054563 (1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione anabsin CID_102054563 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@@]4([C@@H]1O)C)C)C)(C)O C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@@]%11[C@@H]%14O))C)))C)))))C)))))))))))))C)O InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23+,24-,27-,28-,29+,30-/m0/s1 OVZIMEDUADJHPN-DNTWSTMTSA-N CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1 OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1 O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1 COC(=O)C;CO;CC(=C(C)C)C;COC IMPPAT3_PHYID003703 CID_74039602 4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide artabsinolide a CID_74039602 CC1C(=O)OC2C1CCC(C1=C2C(C)(O)CC1=O)(C)O CCC=O)OCC5CCCC=C7CC)O)CC5=O))))))C)O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3 ZSOYDVICJGNUTP-UHFFFAOYSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCCC3=C(CCC3=O)C2O1 COC(=O)C;CC1=C(C)C(=O)CC1;CO IMPPAT3_PHYID003704 CID_101593134 Artabsinolide B artabsinolide b CID_101593134 ZINC000148902820 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C1=C2[C@@](C)(O)CC1=O)(C)O C[C@@H]C=O)O[C@H][C@H]5CC[C@]C=C7[C@@]C)O)CC5=O))))))C)O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12-,14-,15-/m0/s1 ZSOYDVICJGNUTP-SJXQVPPFSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCCC3=C(CCC3=O)C2O1 COC(=O)C;CC1=C(C)C(=O)CC1;CO IMPPAT3_PHYID003705 CID_131751640 Artabsinolide D artabsinolide d CID_131751640 CHEBI:174699 O=C1OC2C(C1C)CCC(C1=C2C(C)(O)CC1O)(C)O O=COCCC5C))CCCC=C7CC)O)CC5O))))))C)O InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3 YZKOCDPFUHYTHX-UHFFFAOYSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3CCCC3C2O1 O=C1CC2CCCC3=C(CCC3)C2O1 COC(=O)C;CC(=C(C)C)C;CO IMPPAT3_PHYID003706 CID_5280699 Chrysosplenol D chrysosplenol d|chrysosplenol D|quercetagetin-3,6,7-trimethyl ether|chrysosplenol, d CID_5280699 CHEMBL491366 CHEBI:18016 ZINC000006017650 SCHEMBL11133546 MolPort-000-767-868 COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6)O))O InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 BYWLLSQTJBXAPV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID003707 CID_5281608 Chrysosplenetin chrysosplenetin|chrysosplenetin b|quercetagetin-3,6,7,3'-tetramethyl ether CID_5281608 CHEMBL33256 CHEBI:3689 ZINC000005999141 9AA5Z8PMYE SCHEMBL2369883 MolPort-005-944-718 COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)OC COcccoccccccc6)OC)))O)))))cc=O)c6cc%10OC)))O))))OC InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 NBVTYGIYKCPHQN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID003708 CID_6246154 Coronaric acid 9,10-epoxy-octadec-12-enoic-acid|coronaric acid|coronaric-acid|coronaric acid =cis-9,10-epoxy-cis-octadec-12-enoic acid|coronaric acid =cis-9,10-epoxy-cis-octadec-12-enoic acid|9,10-epoxyoctadecenoic acid CID_6246154 CHEMBL1903868 CHEBI:34494 SCHEMBL2566928 CCCCC/C=C\CC1OC1CCCCCCCC(=O)O CCCCC/C=C\CCOC3CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- FBUKMFOXMZRGRB-YFHOEESVSA-N C1CC1 C1CO1 C1CO1 C/C=C\C;CC1OC1C;CC(=O)O IMPPAT3_PHYID003709 CID_131752206 Artenolide artenolide CID_131752206 CHEBI:175952 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C1=C2C2(C)CC1C1(C2)C(=O)O[C@H]2[C@H]1CCC(C1=CC(C(C21)(C)O)O)(C)O)(C)O C[C@@H]C=O)O[C@H][C@H]5CC[C@]C=C7CC)CC5CC5)C=O)O[C@H][C@H]5CCCC=CCCC%105)C)O))O))))C)O))))))))))))))C)O InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s1 INWDFSUZZFAFBJ-HXCFRXSLSA-N CC1CC2CCCC3C(C4CC3C3(C4)C(C)CC4C5CCCC5CCCC43)C2C1 OC1CC2CCCC3C(C4CC3C3(C4)C(O)OC4C5CCCC5CCCC43)C2O1 O=C1CC2CCCC3=C(C4CC3C3(C4)C(=O)OC4C5CCC=C5CCCC43)C2O1 CO;COC(=O)C;CC(=C(C)C)C;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID003710 CID_44715528 Parishin B parishin b CID_44715528 CHEBI:81108 MolPort-001-741-498 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)CCC=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CC=O)O)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1 UNLDMOJTKKEMOG-IWOWLDPGSA-N CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID003711 CID_10676408 Parishin C parishin c CID_10676408 MolPort-046-153-786 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)CCC=O)O))CC=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 PMVCHAWVCIWVLP-KDSCYBBXSA-N CC(CCCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID003712 CID_71349359 5-Ethyl-3,8-dimethyl-1,6-dihydroazulene 3,6-dihydrochamazulene CID_71349359 CCC1=CC2=C(C(=CC1)C)CC=C2C CCC=CC=CC=CC7))C))CC=C5C InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-6,9H,4,7-8H2,1-3H3 NVMJWYJTLVURAS-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2=C(C=CC1)CC=C2 CC1=CC2=C(CC=C2C)C(C)=CC1 IMPPAT3_PHYID003713 CID_6429141 trans-Epoxyocimene Epoxyocimen, trans-|(e)-ocimene oxide|(e)-epoxy-ocimene|trans-epoxy-ocimene|E-Ocimene oxide CID_6429141 C=C[C@@]1(C)O[C@H]1CC=C(C)C C=C[C@@]C)O[C@H]3CC=CC)C InChI=1S/C10H16O/c1-5-10(4)9(11-10)7-6-8(2)3/h5-6,9H,1,7H2,2-4H3/t9-,10+/m0/s1 DUBZPCHJCIFTKB-VHSXEESVSA-N C1CC1 C1CO1 C1CO1 C=C[C@@]1(C)O[C@H]1C;CC=C(C)C IMPPAT3_PHYID003714 CID_6428460 cis-Sabinyl acetate cis-sabinyl acetate|cis-Sabinyl acetate CID_6428460 CC(=O)O[C@H]1C[C@]2(C(C1=C)C2)C(C)C CC=O)O[C@H]C[C@]CC5=C))C3))CC)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12-/m0/s1 PBWRFXQNNGSAQG-RAMGSTBQSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 CC(=O)OC;C=C(C)C IMPPAT3_PHYID003715 CID_62321 Linalyl butyrate linalyl butanoate|linalyl butyrate CID_62321 CHEBI:171782 7K9F6ZOH3S SCHEMBL310250 MolPort-003-960-019 CCCC(=O)OC(CCC=C(C)C)(C=C)C CCCC=O)OCCCC=CC)C)))))C=C))C InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 FHLGUOHLUFIAAA-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID003716 CID_91753655 (Z)-Nuciferol isobutyrate (z)-nuciferol isobutyrate|(z) nuciferol isobutyrate CID_91753655 C/C(=C/CCC(c1ccc(cc1)C)C)/COC(=O)C(C)C C/C=C/CCCcccccc6))C)))))C)))))/COC=O)CC)C InChI=1S/C19H28O2/c1-14(2)19(20)21-13-16(4)7-6-8-17(5)18-11-9-15(3)10-12-18/h7,9-12,14,17H,6,8,13H2,1-5H3/b16-7- KGLMNOPKEMTZSH-APSNUPSMSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID003717 CID_91753654 (E)-Nuciferol isobutyrate (e)-nuciferol isobutyrate CID_91753654 C/C(=C\CCC(c1ccc(cc1)C)C)/OC(=O)C(C)C C/C=C\CCCcccccc6))C)))))C)))))/OC=O)CC)C InChI=1S/C18H26O2/c1-13(2)18(19)20-16(5)8-6-7-15(4)17-11-9-14(3)10-12-17/h8-13,15H,6-7H2,1-5H3/b16-8+ HPZWBNSNFMOEME-LZYBPNLTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)OC(C)=O IMPPAT3_PHYID003718 CID_91750907 Silphiperfol-6-en-5-one silphiperfol-6-en-5-one CID_91750907 C[C@H]1CCC23C1CC[C@]3(C)C(=O)C(=C2C)C C[C@H]CCCC5CC[C@]5C)C=O)C=C8C))C InChI=1S/C15H22O/c1-9-5-8-15-11(3)10(2)13(16)14(15,4)7-6-12(9)15/h9,12H,5-8H2,1-4H3/t9-,12?,14+,15?/m0/s1 WRSMTJOLBOXBOD-DIWHYENTSA-N CC1CCC23CCCC2CCC13 OC1CCC23CCCC2CCC13 O=C1C=CC23CCCC2CCC13 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID003719 CID_14701631 (Z)-beta-Ocimene epoxide (z)-myroxide CID_14701631 4L6651QT3T C=C/C(=C\CC1OC1(C)C)/C C=C/C=C\CCOC3C)C))))))/C InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6- LIMXJCIGROLRED-VURMDHGXSA-N C1CC1 C1CO1 C1CO1 C=C/C(C)=C\C;CC1OC1(C)C IMPPAT3_PHYID003720 CID_131751995 7-Ethyl-3,6-dihydro-1,4-dimethylazulene 7-ethyl-3,6-dihydro- 1,4-dimethylazulene|7-ethyl-5,6-dihydro-1,4-dimethylazulene CID_131751995 ZINC000085643423 CCC1=CCC(=C2C(=C1)C(=CC2)C)C CCC=CCC=CC=C7)C=CC5))C))))C InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3 IYOUDNRQMJGGQI-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC=C2CC=CC2=C1 CC1=CCC(C)=C2CC=C(C)C2=C1 IMPPAT3_PHYID003721 CID_13143 3-Methyl-3-buten-2-one methyl isopropenyl ketone|3-buten-2-one-3-methyl|3-methyl-3-buten-2-one CID_13143 CHEBI:88437 ZINC000001608904 F64867GQVB SCHEMBL16063 MolPort-006-112-417 CC(=O)C(=C)C CC=O)C=C)C InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 ZGHFDIIVVIFNPS-UHFFFAOYSA-N C=C(C)C(C)=O IMPPAT3_PHYID003722 CID_7992 Isobutyl vinyl ether propane,1-(ethenyloxy)-2-methyl CID_7992 CHEMBL3183612 ZINC000001586530 8HQ2X2D0TM SCHEMBL16776 MolPort-001-789-804 C=COCC(C)C C=COCCC)C InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3 OZCMOJQQLBXBKI-UHFFFAOYSA-N C=COC IMPPAT3_PHYID003723 CID_15421 1,1-Dimethylcyclopentane 1,1-dimethylcyclopentane CID_15421 ZINC000001699530 HEN90T1I69 SCHEMBL5279 CC1(C)CCCC1 CCC)CCCC5 InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3 QWHNJUXXYKPLQM-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID003724 CID_12296 4-Methyl-1-pentanol 4-methyl-1-pentanol|4-methyl-1-pentanol|pentan-1-ol,4-methyl CID_12296 CHEMBL2260955 CHEBI:63910 ZINC000001592388 X796XFP7D4 SCHEMBL23739 MolPort-001-787-133 OCCCC(C)C OCCCCC)C InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 PCWGTDULNUVNBN-UHFFFAOYSA-N CO IMPPAT3_PHYID003725 CID_11229 3,3-Dimethylpentane 3,3-dimethylpentane CID_11229 CHEMBL3188231 ZINC000001699535 R1RH0VBD2L SCHEMBL57088 MolPort-002-501-967 CCC(CC)(C)C CCCCC))C)C InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3 AEXMKKGTQYQZCS-UHFFFAOYSA-N IMPPAT3_PHYID003726 CID_13534 3,4-Dimethylheptane 3,4-dimethylheptane|heptane,3,4-dimethyl CID_13534 SCHEMBL83902 CCCC(C(CC)C)C CCCCCCC))C))C InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3 MAKRYGRRIKSDES-UHFFFAOYSA-N IMPPAT3_PHYID003727 CID_17326 cis-1,3-Dimethylcyclopentane cis-1,3-dimethylcyclopentane CID_17326 ZINC000002036128 SCHEMBL597545 C[C@@H]1CC[C@@H](C1)C C[C@@H]CC[C@@H]C5)C InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+ XAZKFISIRYLAEE-KNVOCYPGSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID003728 CID_11447 2,3-Dimethylhexane 2,3-dimethylhexane CID_11447 CHEBI:173398 SCHEMBL82074 CCCC(C(C)C)C CCCCCC)C))C InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3 JXPOLSKBTUYKJB-UHFFFAOYSA-N IMPPAT3_PHYID003729 CID_11523 1,4-Dimethylcyclohexane cyclohexane,1,4-dimethyl CID_11523 CHEBI:165732 ZINC000001677086 SCHEMBL135763 CC1CCC(CC1)C CCCCCCC6))C InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3 QRMPKOFEUHIBNM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID003730 CID_19502 Cyclopentane, 1-ethyl-3-methyl- 1-ethyl-3-methylcyclopentane|1-methyl-3-ethylcyclopentane CID_19502 SCHEMBL597210 CCC1CCC(C1)C CCCCCCC5)C InChI=1S/C8H16/c1-3-8-5-4-7(2)6-8/h7-8H,3-6H2,1-2H3 PQXAPVOKLYINEI-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID003731 CID_16270 Propylcyclopentane n-propylcyclopentane CID_16270 ZINC000001699409 4Q1SP7J9BM SCHEMBL128592 CCCC1CCCC1 CCCCCCCC5 InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3 KDIAMAVWIJYWHN-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID003732 CID_85925 4-Ethyloctane 4-ethyloctane CID_85925 SCHEMBL382576 CCCCC(CCC)CC CCCCCCCC)))CC InChI=1S/C10H22/c1-4-7-9-10(6-3)8-5-2/h10H,4-9H2,1-3H3 NRJUFUBKIFIKFI-UHFFFAOYSA-N IMPPAT3_PHYID003733 CID_27518 5-Methylnonane 5-methylnonane CID_27518 ZINC000002564096 SCHEMBL56652 CCCCC(CCCC)C CCCCCCCCC))))C InChI=1S/C10H22/c1-4-6-8-10(3)9-7-5-2/h10H,4-9H2,1-3H3 TYSIILFJZXHVPU-UHFFFAOYSA-N IMPPAT3_PHYID003734 CID_22202 3-Methylnonane 3-Methyl nonane|3-methyl!nonane|3-methylnonane CID_22202 SCHEMBL402858 CCCCCCC(CC)C CCCCCCCCC))C InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3 PLZDDPSCZHRBOY-UHFFFAOYSA-N IMPPAT3_PHYID003735 CID_544055 1-Hexyl-3-methylcyclopentane 1-hexyl-3-methylcyclopentane CID_544055 SCHEMBL10774182 CCCCCCC1CCC(C1)C CCCCCCCCCCC5)C InChI=1S/C12H24/c1-3-4-5-6-7-12-9-8-11(2)10-12/h11-12H,3-10H2,1-2H3 HWRYHSGAVPPRHI-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID003736 CID_588702 1H-Indene, 3-ethyl-1-(1-methylethyl)- 1h-indene,3-ethyl-1-(1-methylethyl) CID_588702 CCC1=CC(c2c1cccc2)C(C)C CCC=CCcc5cccc6))))))CC)C InChI=1S/C14H18/c1-4-11-9-14(10(2)3)13-8-6-5-7-12(11)13/h5-10,14H,4H2,1-3H3 IXYXDNSLNZZOOZ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=Cc2ccccc2C1 cC(C)=CC IMPPAT3_PHYID003737 CID_10321 Capillin capillin|capillone|capillin|1-phenyl-2,4-hexadiyn-1-one CID_10321 CHEMBL4540891 CHEBI:3369 ZINC000001531096 9JXZ3SJG0I CC#CC#CC(=O)c1ccccc1 CC#CC#CC=O)cccccc6 InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3 RAZOKRUZEQERLH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)C#CC#CC IMPPAT3_PHYID003738 CID_5367785 Geranyl tiglate geranyl-tiglate|geranyl tiglate CID_5367785 CHEMBL3186926 CHEBI:169735 ZINC000002036789 CUP7SL28J8 SCHEMBL874195 C/C=C(/C(=O)OC/C=C(/CCC=C(C)C)\C)\C C/C=C/C=O)OC/C=C/CCC=CC)C)))))\C))))))\C InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+ OGHBUHJLMHQMHS-KRDNBFTESA-N C/C=C(\C)C(=O)OC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID003739 CID_5367382 1,3,6-Octatriene 1.3.6-octatriene|1,3,6-octatriene CID_5367382 SCHEMBL21497274 C/C=C/C/C=C/C=C C/C=C/C/C=C/C=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+ PKHBEGZTQNOZLP-YDFGWWAZSA-N C/C=C/C;C=C/C=C/C IMPPAT3_PHYID003740 CID_92265 Matricin matricin|1-hydroxy-6-acetoxyguaia-2,4(10)-dien-8,12-olide (matricine)|1-hydroxy-6-acetoxyguaia-2,4(10)-dien-8,12-olide (matricine) CID_92265 CHEMBL497441 CHEBI:6699 ZINC000004098143 O034C3549S SCHEMBL457856 CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))[C@]C=C5))C)O))))C InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1 SYTRJRUSWMMZLV-VQGWEXQJSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3CCCC3C2O1 O=C1CC2CCC=C3C=CCC3C2O1 CC(=O)OC;CC(C)=C1C=CCC1;COC(=O)C;CO IMPPAT3_PHYID003741 CID_79017 Thujane thujane|dihydrosabinene CID_79017 CHEBI:35709 SCHEMBL8346 CC1CCC2(C1C2)C(C)C CCCCCC5C3))CC)C InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3 GCTNBVHDRFKLLK-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 IMPPAT3_PHYID003742 CID_3515 Guaiazulene guaiazulene|s-guaiazulene|s-guaizulene|Guaiazulene, S- CID_3515 CHEMBL1408759 CHEBI:5550 ZINC000000968478 2OZ1K9JKQC SCHEMBL26982 MolPort-001-766-757 CC(c1ccc(c2-c(c1)c(C)cc2)C)C CCccccc-cc7)cC)cc5)))))C)))))C InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 FWKQNCXZGNBPFD-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 IMPPAT3_PHYID003743 CID_221071 Santonin alpha-santonin|santonin|santonin|Santonin|α-santonin CID_221071 CHEMBL259254 CHEBI:16363 ZINC000003881689 1VL8J38ERO SCHEMBL1133565 MolPort-002-507-204 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C C[C@@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)C=O)C=C6)))))C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 XJHDMGJURBVLLE-BOCCBSBMSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1C=CC2CCC3CC(=O)OC3C2=C1 COC(=O)C;CC1=C(C)CC=CC1=O IMPPAT3_PHYID003744 CID_6543478 Arteannuin B arteannuin b CID_6543478 CHEMBL515516 ZINC000003982481 MolPort-002-507-302 O=C1O[C@@]23[C@H](C1=C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C O=CO[C@@][C@H]C5=C))CC[C@H][C@@H]6CC[C@@][C@H]%10O3))C)))))C InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 QWQSMEDUZQDVLA-KPHNHPKPSA-N CC1CC23C(CCCC2C1C)CCC1CC13 CC1C(O)OC23C(CCCC12)CCC1OC13 C=C1C(=O)OC23C(CCCC12)CCC1OC13 C=C1CCOC1=O;C[C@]1(C)O[C@H]1C IMPPAT3_PHYID003745 CID_68827 Artemisinin arteannuin|artemisinin|qinghaosu|Qinghaosu CID_68827 CHEMBL269671 CHEBI:223316 ZINC000008143788 9RMU91N5K2 SCHEMBL60304 MolPort-006-069-257 O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 O=CO[C@@H]O[C@@]C)CC[C@@H][C@]7[C@H][C@H]%11C))CC[C@H]6C)))))OO7 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 BLUAFEHZUWYNDE-NNWCWBAJSA-N CC1CC2CCCC3CCC4CCC32C(C1)C4 OC1CC2CCCC3CCC4OOC32C(O1)O4 O=C1CC2CCCC3CCC4OOC32C(O1)O4 C[C@]1(C)OOC[C@H](OC(=O)C)O1 IMPPAT3_PHYID003746 CID_21632759 Arteannuin A arteannuin a CID_21632759 ZINC000096023799 C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC=C([C@@H]3OC2=O)C C[C@@H]CC[C@@H][C@@H][C@H]6CC=C[C@@H]6OC9=O))))C InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3/t7-,9+,10-,11+,12+/m1/s1 VXAMURHMZFPMIP-BGOACCFOSA-N CC1CC2CCCC3CCCC1C32 OC1OC2CCCC3CCCC1C32 O=C1OC2C=CCC3CCCC1C32 CC=C(C)C;COC(=O)C IMPPAT3_PHYID003747 CID_10922465 Artemisinic acid artemisinic acid|artemisic acid|qinghao acid (artemisic acid) CID_10922465 CHEMBL457385 CHEBI:63749 ZINC000034564537 53N99527G7 SCHEMBL159983 MolPort-023-220-689 CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C(=O)O CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@H]6C=C)C=O)O InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1 PLQMEXSCSAIXGB-SAXRGWBVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;C=C(C)C(=O)O IMPPAT3_PHYID003748 CHEMSPIDER_4476045 Epoxyarteannuinic acid Epoxyarteannuinic acid CC1CCC(C2C1CCC1(C2O1)C)C(=C)C(=O)O CCCCCCC6CCCC6O3))C))))))C=C)C=O)O InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17) CQNNGKUJKJXDCO-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1OC12 C1CCC2C(C1)CCC1OC12 CC1OC1(C)C;C=C(C)C(=O)O IMPPAT3_PHYID003749 CID_45038803 Desoxyartemisinin deoxyarteannuin|hydroarteannuin|Deoxyarteannuin CID_45038803 C[C@@H]1CC[C@@H]2C34[C@H]1CC[C@](O3)(O[C@H]4OC(=O)[C@@H]2C)C C[C@@H]CC[C@@H]C[C@H]6CC[C@]O6)O[C@H]7OC=O)[C@@H]%11C))))))C InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1 ZQGMLVQZBIKKMP-XRNKLDBLSA-N CC1CC2CCCC3CCC4CC(C1)C32C4 OC1CC2CCCC3CCC4OC(O1)C32O4 O=C1CC2CCCC3CCC4OC(O1)C32O4 C[C@@]1(C)OC[C@H](OC(=O)C)O1 IMPPAT3_PHYID003750 CHEMSPIDER_4478791 Qinghaosu IV Qinghaosu IV O=C1OC2OC3(OC42C(C1C)CCC(C4CC3O)C)C O=COCOCOC5CC9C))CCCC6CC%10O))))C)))))))C InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3 NTBCVGIABGYJEM-UHFFFAOYSA-N CC1CC2CCCC3CCC4CC(C1)C32C4 OC1CC2CCCC3CCC4OC(O1)C32O4 O=C1CC2CCCC3CCC4OC(O1)C32O4 CC(=O)OC1COC(C)(C)O1;CO IMPPAT3_PHYID003751 CHEMSPIDER_4478792 Qinghaosu V Qinghaosu V CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O CCCCCCC6CCCC6OC=O)C%10=C)))))C)O InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3 YDQMBNMUQASHKN-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1C)C32 CC1C(O)OC2CCCC3CCCC1C32 C=C1C(=O)OC2CCCC3CCCC1C32 C=C(C)C(=O)OC;CO IMPPAT3_PHYID003752 CID_5316832 Quercetagetin-6,7-3',4'-tetramethyl Ether Quercetagetin-6,7,3',4'-tetramethyl ether|quercetagetin 6,7,3',4'-tetramethyl ether|quercetagetin 6,7,3',4'-tetramethyl ether CID_5316832 CHEMBL4455875 LZ9K85GMC4 COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1O)O)OC COcccccc6OC))))cocccOC))ccc6c=O)c%10O))))O))OC InChI=1S/C19H18O8/c1-23-10-6-5-9(7-11(10)24-2)18-17(22)15(20)14-12(27-18)8-13(25-3)19(26-4)16(14)21/h5-8,21-22H,1-4H3 QVYSZKIZAPTGSX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID003753 CID_20055075 d-Ylangene Ylangene CID_20055075 ZINC000000968469 05V1KJO52Z SCHEMBL237097 CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=CC3)C)C)C CC[C@@H]CC[C@][C@H][C@@H]6[C@@H]4C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1 VLXDPFLIRFYIME-QRTUWBSPSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C IMPPAT3_PHYID003754 CHEMSPIDER_4475992 Epideoxyarteannuin B Epideoxyarteannuin B CC1=C[C@@]23C(CC1)C(C)CCC3C(=C)C(=O)O2 CC=C[C@]CCC6))CC)CCC6C=C)C=O)O9 InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10?,12?,13?,15-/m0/s1 FRCNDCUEKFCJQI-XHXDSWRTSA-N CC1CC23CCCCC2CCCC3C1C CC1C(O)OC23CCCCC2CCCC13 C=C1C(=O)OC23C=CCCC2CCCC13 CC(=CC)C;C=C1CCOC1=O IMPPAT3_PHYID003755 CID_578305 Qing Hao acid; Artemisinic acid; Arteannuic acid arteannuic acid CID_578305 CC1=CC2C(CC1)C(C)CCC2C(=C)C(=O)O CC=CCCCC6))CC)CCC6C=C)C=O)O InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17) PLQMEXSCSAIXGB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C(=O)O IMPPAT3_PHYID003756 CID_641668 [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate artemisinin g CID_641668 ZINC000032302200 CC(=O)O[C@H]1OC(=O)[C@@H]([C@H]2[C@]31OCC[C@H]3[C@H](C)CC2)C CC=O)O[C@H]OC=O)[C@@H][C@H][C@@]6OCC[C@H]5[C@H]C)CC9)))))))))C InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11+,12+,14+,15-/m1/s1 GUSFNHMDMCPUPO-DYLBMRNYSA-N CC1CCC23CCCC2CCCC3C1 OC1CC2CCCC3CCOC32CO1 O=C1CC2CCCC3CCOC32CO1 CC(=O)O[C@H](C)OC(=O)C;COC IMPPAT3_PHYID003757 CID_11000442 (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one artemisitene CID_11000442 CHEMBL526138 ZINC000028536516 2VXA86C8WY SCHEMBL1842463 O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3 O=CO[C@@H]O[C@@]C)CC[C@@H][C@]7[C@H]C%11=C))CC[C@H]6C)))))OO7 InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 IGEBZMMCKFUABB-KPHNHPKPSA-N CC1CC2CC3CCC4CCCC(C1C)C42CC3 CC1C(O)OC2OC3CCC4CCCC1C42OO3 C=C1C(=O)OC2OC3CCC4CCCC1C42OO3 C=C1CC2OO[C@](C)(C)O[C@H]2OC1=O IMPPAT3_PHYID003758 CID_5320462 Penduletin penduletin|Penduletin CID_5320462 CHEMBL165509 ZINC000014644952 SCHEMBL2217068 MolPort-035-705-982 COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O COccoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 YSXFFLGRZJWNFM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID003759 CID_44259639 3,5-Dihydroxy-7,3',4',5'-tetramethoxyflavone 3,5-dihydroxy-6,7,3',4'-tetramethoxyflavone CID_44259639 ZINC000059767986 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(OC)c(c(c1)OC)OC COcccO)ccc6)occc6=O))O))cccOC))ccc6)OC)))OC InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3 XNIAWIUYUMBOBR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003760 CID_52918154 5,6,7-Trihydroxy-2-methylchromone 2,2,6-trihydroxychromone CID_52918154 CHEMBL1684147 Cc1oc2cc(O)c(c(c2c(=O)c1)O)O CcocccO)ccc6c=O)c%10)))O))O InChI=1S/C10H8O5/c1-4-2-5(11)8-7(15-4)3-6(12)9(13)10(8)14/h2-3,12-14H,1H3 HEVICQKVVHUFCP-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 coc;cO;c=O IMPPAT3_PHYID003761 CID_5377945 6-Methoxykaempferol 6-methoxykaempferol CID_5377945 CHEMBL462898 CHEBI:175050 ZINC000002583586 SCHEMBL2817118 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O COccO)cccc6O))c=O)cco6)cccccc6))O))))))O InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3 OGQSUSFDBWGFFJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID003762 CID_91749656 alpha-Bergamotol (e)-alpha-bergamotol CID_91749656 OC/C(=C/CC[C@]1(C)C2CC=C(C1C2)C)/C OC/C=C/CC[C@]C)CCC=CC6C6))C)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5+/t13?,14?,15-/m1/s1 JGINTSAQGRHGMG-PIDYCISJSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID003763 CID_524254 Artemisyl acetate artemisyl acetate CID_524254 CHEBI:172059 C=CC(C(C=C(C)C)OC(=O)C)(C)C C=CCCC=CC)C)))OC=O)C))))C)C InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3 NGIKFWJEQGLTBM-UHFFFAOYSA-N C=CC;CC=C(C)C;COC(C)=O IMPPAT3_PHYID003764 CID_13901618 (1R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one car-3-ene-2-one|car-3-en-2-one CID_13901618 SCHEMBL11859804 CC1=CCC2C(C1=O)C2(C)C CC=CCCCC6=O))C3C)C InChI=1S/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 SAFIHMIEMQFPDA-UHFFFAOYSA-N CC1CCCC2CC12 OC1CCCC2CC12 O=C1C=CCC2CC12 CC=C(C)C(=O)C IMPPAT3_PHYID003765 CID_636442 Squamulosone squamulosone CID_636442 C[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C C[C@@H]CCC=CC)C=O)C[C@@H][C@H][C@H]%107)C3C)C InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1 FUIPJCVSKAWFTI-KLPZLMTLSA-N CC1CC2CCCC2C2CC2C1 OC1CC2CCCC2C2CC2C1 O=C1C=C2CCCC2C2CC2C1 CC(=O)C(C)=C(C)C IMPPAT3_PHYID003766 CID_24020 Ethyl 2-methylbutyrate ethyl 2-methylbutanoate|ethyl 2-methyl butyrate|ethyl 2-methylbutyrate|ethyl 2-methylbutyrate* CID_24020 CHEBI:88452 L1T4AB29DS SCHEMBL118486 MolPort-001-788-266 CCOC(=O)C(CC)C CCOC=O)CCC))C InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 HCRBXQFHJMCTLF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003767 CID_549297 Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester 3-methyl-3-butenyl isovalerate CID_549297 SCHEMBL3147216 CC(CC(=O)OCCC(=C)C)C CCCC=O)OCCC=C)C)))))))C InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3 TYOOXFQTUDXXCL-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID003768 CID_6433992 (E)-(3,3-Dimethylcyclohexylidene)acetaldehyde trans-(3.3-dimethyl)cyclohexylideneacetaldehyde CID_6433992 ZINC000014616190 4LFI094SI9 SCHEMBL1301500 O=C/C=C/1\CCCC(C1)(C)C O=C/C=C\CCCCC\6)C)C InChI=1S/C10H16O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,7H,3-4,6,8H2,1-2H3/b9-5+ TYHKWUGMKWVPDI-WEVVVXLNSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C/C(=C\C=O)C IMPPAT3_PHYID003769 CID_92784 5-Isopropylbicyclo[3.1.0]hexan-2-one sabina ketone|sabinaketone|Sabina ketone|5-Isopropylbicyclo[3.1.0]hexan-2-one CID_92784 SCHEMBL11518938 O=C1CCC2(C1C2)C(C)C O=CCCCC5C3))CC)C InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3 MDDYCNAAAZKNAJ-UHFFFAOYSA-N CC1CCC2CC12 OC1CCC2CC12 O=C1CCC2CC12 CC(=O)C IMPPAT3_PHYID003770 CID_12303765 Cogeijerene cogeijerene CID_12303765 CC1=C2C=CCCC2(CCC1)C CC=CC=CCCC6CCC%10)))C InChI=1S/C12H18/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7H,4-6,8-9H2,1-2H3 SYDHZVHOOCXZMB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC=CC(=C(C)C)C IMPPAT3_PHYID003771 CID_44567200 Silphinene silphinene|Silphinene CID_44567200 CHEMBL458374 ZINC000044360536 C[C@@H]1CC[C@H]2[C@@]31C=CC[C@@]3(C)CC2(C)C C[C@@H]CC[C@H][C@]5C=CC[C@@]5C)CC8C)C InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12-,14+,15+/m1/s1 VHIAMHVUKUKCHP-UXOAXIEHSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC23CCCC2CCC3C1 CC=CC IMPPAT3_PHYID003772 CID_11127402 Isolongifolene isolongifolene|isolongifolene|Isolongifolene|iso-longifolene CID_11127402 CHEMBL3183415 ZINC000002584367 PX6N25M90H SCHEMBL3819702 MolPort-003-937-442 CC1(C)[C@H]2CC[C@@]3(C1=CCCC3(C)C)C2 CCC)[C@H]CC[C@@]C6=CCCC6C)C))))))C5 InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1 CQUAYTJDLQBXCQ-NHYWBVRUSA-N C1CCC23CCC(CC2C1)C3 C1CCC23CCC(CC2C1)C3 C1=C2CC3CCC2(CCC1)C3 CC=C(C)C IMPPAT3_PHYID003773 CID_5320377 Artemisiatriene artemisia triene|artemisiatriene|Artemisia triene|artemesia triene|artemisia triene CID_5320377 ZINC000085972551 SCHEMBL3306615 C=CC(/C=C/C(=C)C)(C)C C=CC/C=C/C=C)C))))C)C InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+ BYLJEQIUXOYKOB-BQYQJAHWSA-N C=CC;C=C(C)/C=C/C IMPPAT3_PHYID003774 CID_5352516 trans-2,7-Dimethyl-4,6-octadien-2-ol trans-2,7-dimethyl-4,6-octadien-2-ol CID_5352516 CC(=C/C=C/CC(O)(C)C)C CC=C/C=C/CCO)C)C))))))C InChI=1S/C10H18O/c1-9(2)7-5-6-8-10(3,4)11/h5-7,11H,8H2,1-4H3/b6-5+ BYJLIXDKIQTXJA-AATRIKPKSA-N C/C=C/C=C(C)C;CO IMPPAT3_PHYID003775 CID_20197 Benzene, 1-ethyl-4-(1-methylethyl)- p-ethylcumene CID_20197 ZINC000002038007 SCHEMBL139408 MolPort-021-875-607 CCc1ccc(cc1)C(C)C CCcccccc6))CC)C InChI=1S/C11H16/c1-4-10-5-7-11(8-6-10)9(2)3/h5-9H,4H2,1-3H3 GUUDUUDWUWUTPD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID003776 CID_74977 Propanoic acid, 2,2-dimethyl-, phenylmethyl ester propanoic acid, 2,2-dimethyl-,phenylmethyl ester CID_74977 ZINC000001601845 SCHEMBL522510 O=C(C(C)(C)C)OCc1ccccc1 O=CCC)C)C))OCcccccc6 InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 QCFKLVCBTZKWGY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID003777 CID_20960 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate 4-Terpinyl acetate|terpinen-4-yl acetate|4-terpinyl acetate (4)|terpen-4-yl acetate|terpinen-4- yl acetate|terpinen-4-yl acetate|terpinene-4-yl acetate|3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate CID_20960 302N85584M SCHEMBL9951564 CC(=O)OC1(CCC(=CC1)C)C(C)C CC=O)OCCCC=CC6))C))))CC)C InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3 BFCBRSFYYLSTAA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID003778 CID_70555932 trans-Arbusculone trans-arbusculone CID_70555932 SCHEMBL11292426 C=C[C@]1(C)CC[C@@H](O1)C(=O)C C=C[C@]C)CC[C@@H]O5)C=O)C InChI=1S/C9H14O2/c1-4-9(3)6-5-8(11-9)7(2)10/h4,8H,1,5-6H2,2-3H3/t8-,9-/m1/s1 FBFSXARBCWGXJL-RKDXNWHRSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O IMPPAT3_PHYID003779 CID_10812 M-Cymene m-cymene|beta-cymene|beta-Cymene|Cymene, beta-|β-cymene|cymenene (meta)|meta-cymenene|m-Cymene CID_10812 ZINC000001699438 10ZH8R921S SCHEMBL99347 Cc1cccc(c1)C(C)C Ccccccc6)CC)C InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 XCYJPXQACVEIOS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID003780 CID_21630872 (S)-Santolina acetate santolinyl acetate CID_21630872 CHEBI:172061 C=CC(C(OC(=O)C)(C)C)C=C(C)C C=CCCOC=O)C)))C)C))C=CC)C InChI=1S/C12H20O2/c1-7-11(8-9(2)3)12(5,6)14-10(4)13/h7-8,11H,1H2,2-6H3 NHUKUXHBUOLLAY-UHFFFAOYSA-N C=CC;COC(C)=O;CC=C(C)C IMPPAT3_PHYID003781 CID_9469 Phenyramidol hydrochloride verbanol CID_9469 CHEMBL1996759 M574V6XQH7 SCHEMBL121004 OC(c1ccccc1)CNc1ccccn1.Cl OCcccccc6))))))CNcccccn6.Cl InChI=1S/C13H14N2O.ClH/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13;/h1-9,12,16H,10H2,(H,14,15);1H HYYDHUILGLWOOP-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCNC2CCCCN2)CC1 c1ccc(CCNc2ccccn2)cc1 CO;cNC;Cl;cnc IMPPAT3_PHYID003782 CID_15098633 2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene α-dehydro-ar-himachalene CID_15098633 Cc1ccc2c(c1)C(C)(C)CCCC2=C Ccccccc6)CC)C)CCCC7=C InChI=1S/C15H20/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10H,2,5-6,9H2,1,3-4H3 LLYOXWSLVUQJHF-UHFFFAOYSA-N CC1CCCCC2CCCCC12 CC1CCCCC2CCCCC12 C=C1CCCCc2ccccc21 cC(=C)C IMPPAT3_PHYID003783 CID_88556 Davanone D Davanone|davanone|davanone D|davanone (a furanoid sesquiterpene ke]tone|davanone (a furanoid sesquiterpene ke]tone|davanone|davanone-d|Davanone D CID_88556 C=C[C@@]1(C)CC[C@H](O1)[C@@H](C(=O)CC=C(C)C)C C=C[C@@]C)CC[C@H]O5)[C@@H]C=O)CC=CC)C)))))C InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14+,15+/m1/s1 FJKKZNIYYVEYOL-SNPRPXQTSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O;CC=C(C)C IMPPAT3_PHYID003784 CID_91749511 beta-Cedrene epoxide β-cedrene epoxide CID_91749511 C[C@@H]1CC[C@@H]2[C@@]31CCC1(C(C3)C2(C)C)CO1 C[C@@H]CC[C@@H][C@]5CCCCC6)C7C)C)))CO3 InChI=1S/C15H24O/c1-10-4-5-11-13(2,3)12-8-14(10,11)6-7-15(12)9-16-15/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+,15?/m1/s1 BWDPPCMUUFETAC-IFWOFNKPSA-N C1CC2CC3CC2(C1)CCC31CC1 C1CC2CC3CC2(C1)CCC31CO1 C1CC2CC3CC2(C1)CCC31CO1 CC1(C)CO1 IMPPAT3_PHYID003785 CID_234485 (3-Methyloxiran-2-yl)methanol (3-methyl-2-oxiranyl) methanol CID_234485 SCHEMBL51213 CC1OC1CO CCOC3CO InChI=1S/C4H8O2/c1-3-4(2-5)6-3/h3-5H,2H2,1H3 QQHZNUPEBVRUFO-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;CO IMPPAT3_PHYID003786 CID_85734 2-Methyl-6-methyleneocta-2,7-dien-4-ol ipsdienol|2-methyl-6-meth ylene- 2,7-0ctadien-4-01 CID_85734 SCHEMBL854900 MolPort-004-968-413 C=CC(=C)CC(C=C(C)C)O C=CC=C)CCC=CC)C)))O InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3 NHMKYUHMPXBMFI-UHFFFAOYSA-N C=CC(=C)C;CC=C(C)C;CO IMPPAT3_PHYID003787 CID_5846461 gamma-Humulene gamma-humulene|γ-humulene CID_5846461 ZINC000057988992 C=C1CC/C=C(/C)\CCCC(/C=C\1)(C)C C=CCC/C=C/C)\CCCC/C=C\%11))C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7- FNXUOGPQAOCFKU-NDFWULPDSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1C=CCCCCC=CCC1 C=C(C)/C=C\C;C/C=C(/C)C IMPPAT3_PHYID003788 CID_91226 Bornyl isobutyrate bornyl isobutyrate CID_91226 SCHEMBL1628256 O=C(C(C)C)OC1CC2C(C1(C)CC2)(C)C O=CCC)C))OCCCCC5C)CC5)))C)C InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3 KRKIAJBQOUBNSE-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID003789 CID_523733 4-Pentenyl propionate 4-pentenyl propionate CID_523733 SCHEMBL21986681 CCC(=O)OCCCC=C CCC=O)OCCCC=C InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h3H,1,4-7H2,2H3 ROJSQZUHNAFOPE-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID003790 CID_11020893 Dihydroartemisinic acid dihydroartemisinic acid CID_11020893 CHEBI:144078 ZINC000034546884 SCHEMBL1446617 MolPort-038-941-702 OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C OC=O)[C@@H][C@@H]CC[C@H][C@H][C@@H]6C=CC)CC6))))))C)))))C InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1 JYGAZEJXUVDYHI-DGTMBMJNSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=O)O;CC(=CC)C IMPPAT3_PHYID003791 CID_10891602 13-Epi-manool 13-epi-manool|Epi-13-Manool|13-epimanool|13-epi-manoole|epimanool|13-Epimanool CID_10891602 CHEMBL561922 CHEBI:76944 ZINC000004802492 SCHEMBL248885 MolPort-039-338-212 C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C C=C[C@]CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 CECREIRZLPLYDM-RAUXBKROSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CO IMPPAT3_PHYID003792 CID_444294 (-)-Camphor l-camphor|(-)-camphor CID_444294 CHEMBL2252949 CHEBI:15397 ZINC000000967521 213N3S8275 SCHEMBL1701376 MolPort-001-793-706 O=C1C[C@H]2C([C@]1(C)CC2)(C)C O=CC[C@H]C[C@]5C)CC5)))C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 DSSYKIVIOFKYAU-OIBJUYFYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID003793 CID_12306155 alpha-Amyrenone alpha-amyrone|α-amyrone|alpha-amyrenone|α-amyrenone CID_12306155 CHEMBL518475 ZINC000006031046 XLL7MH4OJO SCHEMBL18821195 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1 DIFWJJFSELKWGA-IPQOMUISSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC=C(C)C;CC(=O)C IMPPAT3_PHYID003794 CID_14485466 (4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one taraxasterone|Taraxasterone CID_14485466 ZINC000238739101 C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C C=CCC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1 ZYOCVAPRXVCQQR-NGVMWHTRSA-N CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1 CC1CCC2CCC3C(CCC4C5CCC(O)CC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCC(=O)CC5CCC43)C2C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID003795 CID_14923238 2-Methylhentriacontane dimethyltriacontane CID_14923238 SCHEMBL5297883 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C32H66/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(2)3/h32H,4-31H2,1-3H3 XRBHKBOAKDZICV-UHFFFAOYSA-N IMPPAT3_PHYID003796 CID_126891 Artemisinin B artemisinin b CID_126891 C[C@@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O C[C@@H]CC[C@H][C@@][C@H]6CC=C[C@H]6O))C)))))O))C=C)C=O)O InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15-/m1/s1 PVBSTLWHHZPUSK-JDRMZHCHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C)C;CO;C=C(C)C(=O)O IMPPAT3_PHYID003797 CID_12814879 Deoxyartemisinin deoxyartemisinin|Deoxyartemisinin CID_12814879 CHEMBL331309 ZINC000022055629 J59T2407WZ SCHEMBL23598552 MolPort-028-754-121 C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](O3)(O[C@H]4OC(=O)[C@@H]2C)C C[C@@H]CC[C@@H][C@@][C@H]6CC[C@@]O6)O[C@H]7OC=O)[C@@H]%11C))))))C InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 ZQGMLVQZBIKKMP-NNWCWBAJSA-N CC1CC2CCCC3CCC4CC(C1)C32C4 OC1CC2CCCC3CCC4OC(O1)C32O4 O=C1CC2CCCC3CCC4OC(O1)C32O4 C[C@]1(C)OC[C@H](OC(=O)C)O1 IMPPAT3_PHYID003798 CID_5320823 5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone quercetagetin 3',4'-dimethyl ether CID_5320823 ZINC000014436868 COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O COcccccc6O)))cocccO)ccc6c=O)c%10OC)))))O))O InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3 LIIZTGPIKLYGNT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003799 CID_11876195 Ilicic acid ilicic acid CID_11876195 CHEMBL408129 ZINC000004082188 MolPort-001-740-815 C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O C=C[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C)))))C=O)O InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1 FXKCXGBBUBCRPU-QHSBEEBCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C(C)C(=O)O;CO IMPPAT3_PHYID003800 CID_5316511 6-Demethoxycapillarisin 6-demethoxycapillarisin CID_5316511 CHEBI:81338 ZINC000014775976 SCHEMBL4657895 MolPort-039-052-699 Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O Occcccc6))Occc=O)cco6)cccc6O)))O InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H UBSCDKPKWHYZNX-UHFFFAOYSA-N CC1CC(CC2CCCCC2)CC2CCCCC12 OC1CC(OC2CCCCC2)OC2CCCCC12 O=c1cc(Oc2ccccc2)oc2ccccc12 cO;cOc;c=O;coc IMPPAT3_PHYID003801 CID_587245 5-Phenyl-1,3-pentadiyne 5-phenyl-1,3-pentadiyne|2,4-pentadiynyl-benzene CID_587245 CHEBI:81290 ZINC000056874751 SCHEMBL9626185 C#CC#CCc1ccccc1 C#CC#CCcccccc6 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 ZZGANZXITREHOP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C#CC#CC IMPPAT3_PHYID003802 CID_10983572 Norcapillene norcapillene CID_10983572 CHEBI:81344 SCHEMBL3846155 CC#CC#Cc1ccccc1 CC#CC#Ccccccc6 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3 ACPMYIIORVILBG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC#CC#CC IMPPAT3_PHYID003803 CID_3083613 Capillene agropyrene|capillene|capillene CID_3083613 CHEMBL4470219 CHEBI:80802 ZINC000056874285 CC#CC#CCc1ccccc1 CC#CC#CCcccccc6 InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3 WXQYRBLGGSLJHA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC#CC#CC IMPPAT3_PHYID003804 CID_69228630 cis-p-Menth-2-en-ol cis-p-menth-2-en-ol|cis-p-menth-2-enol CID_69228630 SCHEMBL4884579 C[C@H]1CC[C@H](C(=C1)O)C(C)C C[C@H]CC[C@H]C=C6)O))CC)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-9,11H,4-5H2,1-3H3/t8-,9-/m0/s1 CCJSKHHLZKFPGH-IUCAKERBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(O)C IMPPAT3_PHYID003805 CID_5748611 Eupalitin eupalitin|eupalitin|Eupalitin|eupalitin(3,5,4'-trihydroxy-6,7-dimethoxyflavone) CID_5748611 ZINC000014779587 P5KF23690D SCHEMBL1144456 COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2c(c1OC)O)O COcccoccccccc6))O)))))cc=O)c6cc%10OC)))O))))O InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 KWMAWXWUGIEVDG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID003806 CID_5317291 Eupatolitin eupatoletin|eupatoletin|Eupatoletin|eupatolitin(3,5,3',4'-tetrahydroxy-6,7-dimethoxyflavone) CID_5317291 CHEBI:81340 MolPort-044-754-131 COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1OC)O)O COcccoccccccc6)O))O)))))cc=O)c6cc%10OC)))O))))O InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3 WYKWHSPRHPZRCR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID003807 CID_142768 7,8-Dimethoxycoumarin daphnetin dimethyl ether|Daphnetin dimethyl ether|7,8-dimethoxy coumarin CID_142768 ZINC000000058039 SCHEMBL3362753 MolPort-000-881-867 COc1c(OC)ccc2c1oc(=O)cc2 COccOC))cccc6oc=O)cc6 InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 CHBBSMUTOCUVDW-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID003808 CID_146487 8-hydroxy-7-methoxy-2H-chromen-2-one daphnetin-7-methyl ether|Daphnetin-7-methyl ether|daphnetin 7-methyl ether CID_146487 CHEBI:173919 ZINC000002545403 SCHEMBL5085582 MolPort-009-754-953 COc1ccc2c(c1O)oc(=O)cc2 COcccccc6O))oc=O)cc6 InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3 KIGCGZUAVODHMD-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cO;cOC;c=O;coc IMPPAT3_PHYID003809 CID_65030 Artemisin alpha-hydroxysantonin|artemisin|7-hydroxysantonin (artemisin)|7-hydroxysantonin (artemisin) CID_65030 CHEMBL158124 CHEBI:2852 Y1R67R7XWU SCHEMBL83537 O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C O[C@H]C[C@@]C)C=CC=O)C=C6[C@@H][C@@H]%10[C@H]C)C=O)O5))))))C InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1 LUHMMHZLDLBAKX-DBIGVJDZSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1C=CC2CCC3CC(=O)OC3C2=C1 CO;CC1=C(C)CC=CC1=O;COC(=O)C IMPPAT3_PHYID003810 CID_736052 alpha-Santonin l-alpha-santonin CID_736052 ZINC000000155356 MolPort-047-585-829 C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C2=C(C)C(=O)C=C1)C C[C@H]C=O)O[C@@H][C@@H]5CC[C@]C6=CC)C=O)C=C6)))))C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m1/s1 XJHDMGJURBVLLE-YWGZHDIYSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1C=CC2CCC3CC(=O)OC3C2=C1 COC(=O)C;CC1=C(C)CC=CC1=O IMPPAT3_PHYID003811 CID_5945155 Artemidin (e)-artemidin|(z)-artemidin|artemidin|e/z-artemidin CID_5945155 CHEMBL477123 CC/C=C/c1cc2ccccc2c(=O)o1 CC/C=C/cccccccc6c=O)o%10 InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3+ DHKBMMCQVXFEJY-XVNBXDOJSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 c/C=C/C;c=O;coc IMPPAT3_PHYID003812 CID_23264915 Artemidinol artemidinol CID_23264915 CHEMBL471176 CHEBI:174091 CC/C=C/c1oc(=O)c2c(c1)c(O)ccc2 CC/C=C/coc=O)ccc6)cO)ccc6 InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3/b5-3+ QBZHMYUXUVZDQT-HWKANZROSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 c/C=C/C;coc;c=O;cO IMPPAT3_PHYID003813 CID_13619433 9-Hydroxygeraniol 9-hydroxygeraniol|9-hydroxygeraniol (vi) CID_13619433 SCHEMBL10323892 OC/C=C(/CC/C=C(\CO)/C)\C OC/C=C/CC/C=C\CO))/C)))))\C InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5- PREUOUJFXMCMSJ-KWNZIKDBSA-N CO;C/C=C(/C)C;C/C=C(\C)C IMPPAT3_PHYID003814 CID_3083811 Capillarin capillarin CID_3083811 CHEMBL479330 CHEBI:80801 SCHEMBL3678730 CC#CCc1cc2ccccc2c(=O)o1 CC#CCcccccccc6c=O)o%10 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3 KUJLPCYCQICVRM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 CC#CC;c=O;coc IMPPAT3_PHYID003815 CID_321347 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one Eriodictyol-7,3'-dimethyl ether CID_321347 COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)OC)O COcccOCCC=O)c6cc%10)O)))))cccccc6)OC)))O InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-7,14,18-19H,8H2,1-2H3 QZJVBGCZOLNWHW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID003816 CID_73571 Sakuranetin sakuranetin|sakuranetin(5,4'-dihydroxy-7-methoxyflavone)|naringenin-7-methyl ether CID_73571 CHEMBL448297 CHEBI:28927 ZINC000000338284 3O38P61299 SCHEMBL555542 MolPort-039-052-519 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6))O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 DJOJDHGQRNZXQQ-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID003817 CID_5281677 Pachypodol 5,4’-dihydroxy-3,7,3’-trimethoxy flavone|pachypodol|Pachypodol|quercetin-3,7,3'-trimethyl ether CID_5281677 CHEMBL165180 CHEBI:70007 ZINC000005998752 8AG6B2DMP5 SCHEMBL39280 MolPort-019-936-991 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O COcccO)ccc6)occc6=O))OC)))cccccc6)OC)))O InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 KQFUXLQBMQGNRT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003818 CID_197836 Benzoic acid, 2-((1-oxo-1H-2-benzopyran-3-yl)methyl)- 3-(but-trans-1-ynyl)-isocoumarin CID_197836 OC(=O)c1ccccc1Cc1cc2ccccc2c(=O)o1 OC=O)cccccc6Ccccccccc6c=O)o%10 InChI=1S/C17H12O4/c18-16(19)14-7-3-1-5-11(14)9-13-10-12-6-2-4-8-15(12)17(20)21-13/h1-8,10H,9H2,(H,18,19) GCFOLLWPQAGLCM-UHFFFAOYSA-N CC1CC(CC2CCCCC2)CC2CCCCC12 OC1OC(CC2CCCCC2)CC2CCCCC21 O=c1oc(Cc2ccccc2)cc2ccccc12 cC(=O)O;c=O;coc IMPPAT3_PHYID003819 CID_439944 2-Carboxy-D-arabinitol 2-carboxyarabinitol|arabinitol, 2-carboxy|arabinitol,2-carboxy CID_439944 CHEBI:17077 ZINC000000901675 SCHEMBL2935030 OC[C@H]([C@H]([C@@](C(=O)O)(CO)O)O)O OC[C@H][C@H][C@@]C=O)O))CO))O))O))O InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1 XONDRGRALZTVKD-ZMIZWQJLSA-N CO;CC(=O)O IMPPAT3_PHYID003820 CID_138385 1,3-Pentadiyne 1,3-pentadiyne CID_138385 SCHEMBL968524 CC#CC#C CC#CC#C InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3 VNMDYSSJFJFEQI-UHFFFAOYSA-N C#CC#CC IMPPAT3_PHYID003821 CID_1712087 (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran cis-rose oxide CID_1712087 CHEBI:90098 ZINC000002018446 M8VU21JU32 SCHEMBL111561 MolPort-003-939-244 C[C@@H]1CCO[C@@H](C1)C=C(C)C C[C@@H]CCO[C@@H]C6)C=CC)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1 CZCBTSFUTPZVKJ-NXEZZACHSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC(C)=CC;COC IMPPAT3_PHYID003822 CID_5315892 Cinnamyl alcohol (e)-cinnamyl-alcohol|cinnamic-alcohol|cinnamyl alcohol|cinnamyl-alcohol|cinnamic alcohol|(E)-cinnamyl alcohol|cinnamyl alcohol|cinnarnyl alcohol CID_5315892 CHEMBL324794 CHEBI:33227 ZINC000001529427 SS8YOP444F SCHEMBL39219 MolPort-001-783-093 OC/C=C/c1ccccc1 OC/C=C/cccccc6 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ OOCCDEMITAIZTP-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C IMPPAT3_PHYID003823 CID_7702 1-Methoxy-4-propylbenzene p-propylanisole|1-methoxy-4-propyl benzene|p-propyl anisole CID_7702 CHEMBL3185876 CHEBI:88473 ZINC000001670361 932XJ1O77X SCHEMBL91277 MolPort-002-501-623 CCCc1ccc(cc1)OC CCCcccccc6))OC InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3 KBHWKXNXTURZCD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID003824 CID_11304 1,4-Dimethylnaphthalene 1,4-dimethylnapthalene|1,4-dimethylnaphthalene CID_11304 CHEMBL362076 CHEBI:48609 ZINC000001690839 BQH3S1I0SO SCHEMBL161370 MolPort-003-931-368 Cc1ccc(c2c1cccc2)C Ccccccc6cccc6))))))C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003825 CID_6734 Acenaphthene acenaphthene CID_6734 CHEMBL1797271 CHEBI:22154 ZINC000001235986 V8UT1GAC5Y SCHEMBL9017 MolPort-002-070-540 c1cc2cccc3c2c(c1)CC3 cccccccc6cc%10)CC5 InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2 CWRYPZZKDGJXCA-UHFFFAOYSA-N C1CC2CCCC3CCC(C1)C23 C1CC2CCCC3CCC(C1)C23 c1cc2c3c(cccc3c1)CC2 IMPPAT3_PHYID003826 CID_13070203 2-Ethyl-3-methylnaphthalene 2-ethyl-3-methylnaphthalene CID_13070203 SCHEMBL7753295 CCc1cc2ccccc2cc1C CCcccccccc6cc%10C InChI=1S/C13H14/c1-3-11-9-13-7-5-4-6-12(13)8-10(11)2/h4-9H,3H2,1-2H3 OKUXCOASJUSADT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID003827 CID_5373819 3-Methoxycinnamaldehyde 3-methoxycinnamaldehyde CID_5373819 ZINC000021304297 SCHEMBL1308087 MolPort-008-644-204 O=C/C=C/c1cccc(c1)OC O=C/C=C/cccccc6)OC InChI=1S/C10H10O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-8H,1H3/b5-3+ XHYAQFCRAQUBTD-HWKANZROSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC IMPPAT3_PHYID003828 CAS_613-37-6 4-Methoxydiphenyl 4-methoxydiphenyl COc1ccc(cc1)c1ccccc1 COcccccc6))cccccc6 InChI=1S/C13H12O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3 RHDYQUZYHZWTCI-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cOC IMPPAT3_PHYID003829 CID_6509579 (Z)-3-methoxy-3-phenyl-2-propenal β-methoxycinnamaldehyde CID_6509579 SCHEMBL17942865 CO/C(=C\C=O)/c1ccccc1 CO/C=C\C=O)))/cccccc6 InChI=1S/C10H10O2/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-8H,1H3/b10-7- WKMQLZRKOBTONZ-YFHOEESVSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C(=C/C=O)OC IMPPAT3_PHYID003830 CID_75140 1-(Dimethoxymethyl)-4-methoxybenzene anisaldehyde dimethyl acetal|p-anisaldehyde,dimethyl acetal CID_75140 ZINC000004283829 XTE77A5ET4 SCHEMBL192165 MolPort-003-925-771 COc1ccc(cc1)C(OC)OC COcccccc6))COC))OC InChI=1S/C10H14O3/c1-11-9-6-4-8(5-7-9)10(12-2)13-3/h4-7,10H,1-3H3 NNHYAHOTXLASEA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(OC)OC;cOC IMPPAT3_PHYID003831 CID_288143 7-Methoxy-1-indanone 7-methoxy-1-indanone CID_288143 ZINC000001729850 SCHEMBL266254 MolPort-003-937-586 COc1cccc2c1C(=O)CC2 COcccccc6C=O)CC5 InChI=1S/C10H10O2/c1-12-9-4-2-3-7-5-6-8(11)10(7)9/h2-4H,5-6H2,1H3 CZXBVBATQPHSSL-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 cC(=O)C;cOC IMPPAT3_PHYID003832 CID_734154 2-Methoxycinnamic acid 2-methoxycinnamic acid CID_734154 CHEMBL95203 CHEBI:136676 ZINC000000149577 J77SK1Y4MY SCHEMBL79060 MolPort-000-860-922 COc1ccccc1/C=C/C(=O)O COcccccc6/C=C/C=O)O InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ FEGVSPGUHMGGBO-VOTSOKGWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O IMPPAT3_PHYID003833 CID_586565 3-Methoxybenzyl acetate 3-methoxybenzyl acetate CID_586565 ZINC000000400402 SCHEMBL3147684 COc1cccc(c1)COC(=O)C COcccccc6)COC=O)C InChI=1S/C10H12O3/c1-8(11)13-7-9-4-3-5-10(6-9)12-2/h3-6H,7H2,1-2H3 AVTYLLXTBWFTSS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;COC(C)=O IMPPAT3_PHYID003834 CID_5281763 Carpacin carpacin CID_5281763 CHEBI:3432 C/C=C/c1cc2OCOc2cc1OC C/C=C/cccOCOc5cc9OC InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+ OTRFVHWXENKCEG-ONEGZZNKSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C;c1cOCO1;cOC IMPPAT3_PHYID003835 CID_12582097 1-Oxo-1H-2-benzopyran-3-carboxaldehyde 1-oxo-1h-2-benzopyran-3-carboxaldehyde|artemidinal CID_12582097 CHEBI:173471 SCHEMBL700502 O=Cc1cc2ccccc2c(=O)o1 O=Ccccccccc6c=O)o%10 InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H ALHVSADYXQWYJH-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 cC=O;c=O;coc IMPPAT3_PHYID003836 CID_23246261 Artemidiol artemidiol CID_23246261 CHEBI:174201 CCC(C(c1cc2ccccc2c(=O)o1)O)O CCCCcccccccc6c=O)o%10))))))))))O))O InChI=1S/C13H14O4/c1-2-10(14)12(15)11-7-8-5-3-4-6-9(8)13(16)17-11/h3-7,10,12,14-15H,2H2,1H3 CRXSSRPVDGICML-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 CO;c=O;coc IMPPAT3_PHYID003837 CID_44575587 3-(But-2-yn-1-yl)-8-hydroxy-1H-2-benzopyran-1-one 8-hydroxycapillarin|8-oh-capillarin CID_44575587 CHEMBL451484 CC#CCc1cc2cccc(c2c(=O)o1)O CC#CCcccccccc6c=O)o%10)))O InChI=1S/C13H10O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h4-5,7-8,14H,6H2,1H3 GWACCTLVSACUOC-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 CC#CC;c=O;coc;cO IMPPAT3_PHYID003838 CID_14157883 2,4'-Dihydroxy-4-methoxydihydrochalcone 24-dihydroxy-4-methoxydihydrochalcone CID_14157883 CHEMBL1081513 SCHEMBL4316064 COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O COcccccc6)O))CCC=O)cccccc6))O InChI=1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3 RORZHTZYZDZJKG-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID003839 CID_10899690 3-Butylisocoumarin 3-butylisocoumarin CID_10899690 CHEMBL501962 ZINC000040822882 CCCCc1cc2ccccc2c(=O)o1 CCCCcccccccc6c=O)o%10 InChI=1S/C13H14O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2-3,7H2,1H3 YBZYVRHAWKKYNO-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 c=O;coc IMPPAT3_PHYID003840 CID_11229631 1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)- 3-hydroxycorfin CID_11229631 CHEMBL479329 CC(C#Cc1cc2ccccc2c(=O)o1)O CCC#Ccccccccc6c=O)o%10))))))))))))O InChI=1S/C13H10O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-5,8-9,14H,1H3 XNVUGJDBKZLVPX-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 cC#CC;c=O;coc;CO IMPPAT3_PHYID003841 CID_7738 4-Methoxybenzyl alcohol 4-me ether-4-hydroxybenzyl alcohol|anisyl alcohol|4-methoxybenzyl alcohol CID_7738 CHEMBL294431 ZINC000000388232 7N6XGV3U49 SCHEMBL27329 MolPort-001-759-992 OCc1ccc(cc1)OC OCcccccc6))OC InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 MSHFRERJPWKJFX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID003842 CID_44575586 8-Hydroxyartemidin 8-hydroxyartemidin CID_44575586 CHEMBL446590 CC/C=C/c1cc2cccc(c2c(=O)o1)O CC/C=C/cccccccc6c=O)o%10)))O InChI=1S/C13H12O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h3-8,14H,2H2,1H3/b6-3+ KIVJBPPONQCANS-ZZXKWVIFSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 c/C=C/C;c=O;coc;cO IMPPAT3_PHYID003843 CID_11289514 Capillarin isovalerate capillarin isovalerate CID_11289514 CHEMBL479331 CC(CC(=O)OCC#CCc1cc2ccccc2c(=O)o1)C CCCC=O)OCC#CCcccccccc6c=O)o%10)))))))))))))))))C InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3 VOVINARUPGPNJR-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 COC(C)=O;CC#CC;c=O;coc IMPPAT3_PHYID003844 CID_11344623 1H-2-Benzopyran-1-one, 3-(1-butynyl)- corfin CID_11344623 CHEMBL503684 SCHEMBL9756657 CCC#Cc1cc2ccccc2c(=O)o1 CCC#Ccccccccc6c=O)o%10 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2H2,1H3 HXCUAJOYXLPFND-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 cC#CC;c=O;coc IMPPAT3_PHYID003845 CID_5464381 Velutin 4',5-dihydroxy-3',7-dimethoxyflavone|4',5-dihydroxy-3',7-dimethoxyflavone|velutin|Velutin|velutin(4,5-dihydroxy-3',7-dimethoxyflavone) CID_5464381 CHEMBL508292 ZINC000005732373 CT1Q4E0I0W SCHEMBL5804380 MolPort-004-964-320 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O COcccO)ccc6)occc6=O)))cccccc6)OC)))O InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 ROCUOVBWAWAQFD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID003846 CID_13704005 8-Methoxy-6,7-methylenedioxycoumarin 8-methoxy-6, 7-methylenedioxycoumarin|8-methoxy-6,7-methylenedioxy coumarin CID_13704005 CHEMBL596030 ZINC000014776358 COc1c2OCOc2cc2c1oc(=O)cc2 COccOCOc5ccc9oc=O)cc6 InChI=1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3 GDJFGAQXNUYMPM-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3OCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCO3 cOC;c1cOCO1;coc;c=O IMPPAT3_PHYID003847 CID_3082543 Sugereoside sugereoside|Sugereoside CID_3082543 OCC1OC(OCC2(O)CC34CC2CCC4C2(C(CC3)C(C)(C)C(=O)CC2)C)C(C(C1O)O)O OCCOCOCCO)CCCC5CCC6CCCC%10))CC)C)C=O)CC6)))))C))))))))))))CCC6O))O))O InChI=1S/C26H42O8/c1-23(2)16-6-9-25-10-14(4-5-17(25)24(16,3)8-7-18(23)28)26(32,12-25)13-33-22-21(31)20(30)19(29)15(11-27)34-22/h14-17,19-22,27,29-32H,4-13H2,1-3H3 XOCBTSXQUYSHOW-UHFFFAOYSA-N CC1CCC2C(CCC34CC(CCC5CCCCC5)C(CCC23)C4)C1 OC1CCC2C(CCC34CC(CCC23)C(COC2CCCCO2)C4)C1 O=C1CCC2C(CCC34CC(CCC23)C(COC2CCCCO2)C4)C1 CO;COC(OC)C;CC(=O)C IMPPAT3_PHYID003848 CID_524198 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene dehydrosabinene|thuja-2,4(10)-diene|Thuja-2,4(10)-diene|thuja-2,4-(10)-diene|2.4(10)-thujadiene|thuja- 2,4(10)-diene|thuja-2,4(10)-tiene CID_524198 SCHEMBL14837187 CC(C12C=CC(=C)C2C1)C CCCC=CC=C)C5C6))))))C InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7,9H,3,6H2,1-2H3 LBVRQJWOZIMWNY-UHFFFAOYSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1C=CC2CC12 C=C1C=CCC1 IMPPAT3_PHYID003849 CID_7121 3,4-Dimethoxybenzoic acid 3,4-dimethoxy-benzoic-acid|3,4-dimethoxybenzoic acid|veratric acid|Veratric acid CID_7121 CHEMBL118903 CHEBI:296881 ZINC000000392017 1YY04E7RR4 SCHEMBL114848 MolPort-000-871-567 COc1cc(ccc1OC)C(=O)O COcccccc6OC)))))C=O)O InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) DAUAQNGYDSHRET-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O IMPPAT3_PHYID003850 CID_11816089 Epoxyartemisia ketone 5,6-epoxy-3,3,6-trimethyl-1-hepten-4-one|5,6-epoxy-3,3,6-trimethyl-1-hepten-4-one CID_11816089 SCHEMBL11062525 C=CC(C(=O)C1OC1(C)C)(C)C C=CCC=O)COC3C)C)))))C)C InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3 VDWHYKNCKVKWIG-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC;CC(=O)C1OC1(C)C IMPPAT3_PHYID003851 CID_643924 2-Decene-4,6-diynoic acid, methyl ester, (Z)- cis-dehydromatricaria ester|Cis-dehydromatricaria ester CID_643924 CCCC#CC#C/C=C\C(=O)OC CCCC#CC#C/C=C\C=O)OC InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9- LWONXTYZMYZRSU-KTKRTIGZSA-N CC#CC#C/C=C\C(=O)OC IMPPAT3_PHYID003852 CID_5319474 Dracunculin 6-methoxy-7,8-methylene-dioxycoumarin CID_5319474 ZINC000002566154 COc1cc2ccc(=O)oc2c2c1OCO2 COcccccc=O)oc6cc%10OCO5 InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3 GHIKZCCKJTXOGO-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCOC3C2O1 O=c1ccc2ccc3c(c2o1)OCO3 cOC;c=O;coc;c1cOCO1 IMPPAT3_PHYID003853 CID_94253 Vulgarin judaicin|vulgarin|Vulgarin CID_94253 CHEMBL1422618 CHEBI:10024 ZINC000003881676 MolPort-002-507-199 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C C[C@@H]C=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)C=CC6=O))))))C InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 NGPDZEACIWDCKX-WUDKWMPASA-N CC1CC2CCC3C(C)CCCC3C2C1 OC1CC2CCC3C(O)CCCC3C2O1 O=C1CC2CCC3C(=O)C=CCC3C2O1 COC(=O)C;CO;CC=CC(=O)C IMPPAT3_PHYID003854 CHEMSPIDER_10587 Vulgarol vulgarol|Vulgarol OC1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)O OC=Ccccccc6))))))C=O)C=CC6=O))cccccc6)))))))O InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H HZKFHDXTSAYOSN-UHFFFAOYSA-N CC1CC(C2CCCCC2)C(C)CC1C1CCCCC1 OC1CC(C2CCCCC2)C(O)CC1C1CCCCC1 O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1 cC1=C(O)C(=O)C(c)=C(O)C1=O IMPPAT3_PHYID003855 CID_442147 Artecanin artecanin CID_442147 CHEMBL467832 CHEBI:2849 7U3EQ7150L C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@]2(C)O[C@H]2[C@H]3O1)(C)O C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)O[C@H]3[C@H]6O7)))))))C)O InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1 KXLUWEYBZBGJRZ-SSISGLGMSA-N CC1CC2C(CCCC34CC3C3CC3C24)C1C CC1C(O)OC2C1CCCC13OC1C1OC1C23 C=C1C(=O)OC2C1CCCC13OC1C1OC1C23 C=C1CCOC1=O;C[C@@]12C[C@]3(C)O[C@@H]3[C@@H]1O2;CO IMPPAT3_PHYID003856 CID_91747196 Cubebene cubebene|–cubebene CID_91747196 CC([C@H]1CC[C@@H](C23[C@@H]1C2C(=CC3)C)C)C CC[C@H]CC[C@@H]C[C@@H]6C3C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14-,15?/m0/s1 XUEHVOLRMXNRKQ-HKGGGCDWSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1=CC2C3CCCCC23C1 CC=C(C)C IMPPAT3_PHYID003857 CID_7778 Citronellyl formate citronellyl formate|citronellyl-formate|citronellyl formate|citronellyl formiate|citronelyl formate|6-octen-1-ol, 3,7-dimethyl-formate|isopulegyl acetate (+ citronellyl formate)|Citronellyl formate CID_7778 CHEMBL3184928 CHEBI:31406 7B1MY2BRDK SCHEMBL416782 MolPort-003-912-435 O=COCCC(CCC=C(C)C)C O=COCCCCCC=CC)C)))))C InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3 DZNVIZQPWLDQHI-UHFFFAOYSA-N COC=O;CC=C(C)C IMPPAT3_PHYID003858 CID_11126441 (2E,4E)-3,7-dimethylocta-2,4,6-trienal "ocimenone|ocimenone""" CID_11126441 SCHEMBL1071946 O=C/C=C(/C=C/C=C(C)C)\C O=C/C=C/C=C/C=CC)C)))))\C InChI=1S/C10H14O/c1-9(2)5-4-6-10(3)7-8-11/h4-8H,1-3H3/b6-4+,10-7+ UDYGWSPUYSRWRN-AGLLBGTNSA-N CC(C)=C/C=C/C(C)=C/C=O IMPPAT3_PHYID003859 CID_12313756 Oplodiol oplodiol|Oplodiol|eudesm-7-en-1b,4β-diol(oplodiol)|Oplodiol CID_12313756 CHEMBL465432 CHEBI:132903 ZINC000040875123 MolPort-039-052-525 CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C CCC=CC[C@@][C@@H]C6)[C@@]C)O)CC[C@H]6O))))))C)))))C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1 SOZSXJHFVBBAOY-TUVASFSCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID003860 CID_529752 cis-Chrysanthenyl propionate cis-chrysanthenyl propionate CID_529752 CCC(=O)OC1C2CC=C(C1C2(C)C)C CCC=O)OCCCC=CC6C6C)C)))C InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 IRFLZVJYCZYXNP-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID003861 CID_91747326 Laciniata ether A laciniata ether a CID_91747326 C=CC1(C)CC=C(O1)C1(C)CCC(O1)C(=C)C C=CCC)CC=CO5)CC)CCCO5)C=C)C InChI=1S/C15H22O2/c1-6-14(4)9-8-13(17-14)15(5)10-7-12(16-15)11(2)3/h6,8,12H,1-2,7,9-10H2,3-5H3 SNZFUKFLMNBJGL-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1COC(C2CCCO2)C1 C1=C(C2CCCO2)OCC1 C=CC;CC1=CCCO1;COC;C=C(C)C IMPPAT3_PHYID003862 CID_6427515 Artedouglasia oxide C artedouglasia oxide C CID_6427515 C=C[C@]1(C)CCC(O1)[C@@]1(C)OC(C)(C)C=CC1=O C=C[C@]C)CCCO5)[C@@]C)OCC)C)C=CC6=O InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12?,14-,15+/m1/s1 YDGSUVJUYWCJCE-UCWKZMIHSA-N CC1CCCCC1C1CCCC1 OC1CCCOC1C1CCCO1 O=C1C=CCOC1C1CCCO1 C=CC;COC;CC=CC(=O)C IMPPAT3_PHYID003863 CID_6427513 Artedouglosia oxide A artedouglasia oxide A CID_6427513 C=C[C@@]1(C)CCC(O1)[C@@]1(C)OC(C)(C)C=CC1=O C=C[C@@]C)CCCO5)[C@@]C)OCC)C)C=CC6=O InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12?,14-,15-/m0/s1 YDGSUVJUYWCJCE-ZRNAQANOSA-N CC1CCCCC1C1CCCC1 OC1CCCOC1C1CCCO1 O=C1C=CCOC1C1CCCO1 C=CC;COC;CC=CC(=O)C IMPPAT3_PHYID003864 CID_102505325 Laciniatafuranone H laciniatafuranone H CID_102505325 C=C[C@]1(C)CC[C@H](O1)[C@@]1(C)O[C@@H](CC1=O)C(=C)C C=C[C@]C)CC[C@H]O5)[C@@]C)O[C@@H]CC5=O)))C=C)C InChI=1S/C15H22O3/c1-6-14(4)8-7-13(18-14)15(5)12(16)9-11(17-15)10(2)3/h6,11,13H,1-2,7-9H2,3-5H3/t11-,13-,14+,15-/m0/s1 LQWFUFMRXNEVLA-MHEUCROKSA-N CC1CCCC1C1CCCC1 OC1CCOC1C1CCCO1 O=C1CCOC1C1CCCO1 C=CC;COC;CC(=O)C;C=C(C)C IMPPAT3_PHYID003865 CID_91747332 Silphiperfol-5-en-3-ol B silphiperfol-5-en-3-ol b CID_91747332 C[C@H]1CC[C@]23[C@@H]1C[C@H]([C@]3(C)C=C(C2C)C)O C[C@H]CC[C@@][C@@H]5C[C@H][C@]5C)C=CC8C))C))))O InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11?,12+,13+,14-,15+/m0/s1 KACKPLUHPMMFBK-BZUNZJMGSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC2CCC3CCCC23C1 CC(C)=CC;CO IMPPAT3_PHYID003866 CID_91747325 3-Hydroxyisodavanone 3-hydroxyisodavanone CID_91747325 C=C[C@@]1(C)CC[C@H](O1)C(C(=O)/C=C(/C(C)C)\O)C C=C[C@@]C)CC[C@H]O5)CC=O)/C=C/CC)C))\O))))C InChI=1S/C15H24O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9-11,14,16H,1,7-8H2,2-5H3/b12-9-/t11?,14-,15-/m0/s1 IWWJFTCNRBRIRH-GZSAPXQHSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(=O)/C=C(/C)O IMPPAT3_PHYID003867 CID_6429030 Artedouglasia oxide D artedouglasia oxide D CID_6429030 C=C[C@]1(C)CCC(O1)[C@]1(C)OC(C)(C)C=CC1=O C=C[C@]C)CCCO5)[C@]C)OCC)C)C=CC6=O InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12?,14-,15-/m1/s1 YDGSUVJUYWCJCE-JENMUQSASA-N CC1CCCCC1C1CCCC1 OC1CCCOC1C1CCCO1 O=C1C=CCOC1C1CCCO1 C=CC;COC;CC=CC(=O)C IMPPAT3_PHYID003868 CID_91747331 Silphiperfol-5-en-3-ol A silphiperfol-5-en-3-ol a CID_91747331 C[C@@H]1CCC23[C@H]1C[C@H]([C@@]3(C)C=C(C2C)C)O C[C@@H]CCC[C@H]5C[C@H][C@@]5C)C=CC8C))C))))O InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11?,12+,13-,14-,15?/m1/s1 KACKPLUHPMMFBK-SXSQOFDESA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC2CCC3CCCC23C1 CC(C)=CC;CO IMPPAT3_PHYID003869 CID_6427514 B-Artedouglasia oxide artedouglasia oxide B CID_6427514 C=C[C@@]1(C)CCC(O1)[C@]1(C)OC(C)(C)C=CC1=O C=C[C@@]C)CCCO5)[C@]C)OCC)C)C=CC6=O InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12?,14-,15+/m0/s1 YDGSUVJUYWCJCE-JQXSQYPDSA-N CC1CCCCC1C1CCCC1 OC1CCCOC1C1CCCO1 O=C1C=CCOC1C1CCCO1 C=CC;COC;CC=CC(=O)C IMPPAT3_PHYID003870 CID_91747323 1,2-Dehydro-3,4-dihydro-3-hydroxydavanone 1,2-dehydro-3,4-dihydro-3-hydroxydavanone CID_91747323 C=C[C@@]1(C)CC[C@H](O1)C(C(=O)CC(C(=C)C)O)C C=C[C@@]C)CC[C@H]O5)CC=O)CCC=C)C))O))))C InChI=1S/C15H24O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,11-12,14,16H,1-2,7-9H2,3-5H3/t11?,12?,14-,15-/m0/s1 RIQYOQIIAGNDMC-FWIFWCIWSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O;C=C(C)C;CO IMPPAT3_PHYID003871 CID_91747324 1,2-Dehydro-3-hydroxy-isodavanone 1,2-dehydro-3-hydroxy-isodavanone CID_91747324 C=C[C@@]1(C)CC[C@H](O1)C(C(=O)/C=C(/C(=C)C)\O)C C=C[C@@]C)CC[C@H]O5)CC=O)/C=C/C=C)C))\O))))C InChI=1S/C15H22O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,9,11,14,16H,1-2,7-8H2,3-5H3/b12-9-/t11?,14-,15-/m0/s1 AYJCMTOVQWMEDB-GZSAPXQHSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;C=C(C)/C(O)=C/C(C)=O IMPPAT3_PHYID003872 CID_91747335 Silphiperfol-6-en-3,5-dione silphiperfol-6-en-3,5-dione CID_91747335 C[C@H]1CC[C@]23[C@@H]1CC(=O)[C@]3(C)C(=O)C(=C2C)C C[C@H]CC[C@@][C@@H]5CC=O)[C@]5C)C=O)C=C8C))C InChI=1S/C15H20O2/c1-8-5-6-15-10(3)9(2)13(17)14(15,4)12(16)7-11(8)15/h8,11H,5-7H2,1-4H3/t8-,11+,14+,15+/m0/s1 LUEUBVVPFGOSDR-UYJAGUKBSA-N CC1CCC23CCCC2CC(C)C13 OC1CCC23CCCC2CC(O)C13 O=C1C=CC23CCCC2CC(=O)C13 CC(=O)C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID003873 CID_6430797 Dehydrosesquicineole dehydro-sesquicineole|dehydro-sesquicineol CID_6430797 CC(=CCCC1(C)O[C@]2(C)CC[C@@H]1C=C2)C CC=CCCCC)O[C@]C)CC[C@@H]6C=C6)))))))))))C InChI=1S/C15H24O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6-7,10,13H,5,8-9,11H2,1-4H3/t13-,14-,15?/m0/s1 VLUGOADEEDGFLB-ZYOSVBKOSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1=CC2CCC1CO2 CC=C(C)C;COC;CC=CC IMPPAT3_PHYID003874 CID_91730038 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR)- (+)gamma-costol|gamma-costol|γ-costol|2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR)- CID_91730038 ZINC000015206949 OCC(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C OCC=C)[C@@H]CC[C@@]C=CC)CCC6))))C6))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3/t13-,15-/m1/s1 ITRHZWKEZJYJQO-UKRRQHHQSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;C=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID003875 CHEMSPIDER_4911194 Pseudosantonin pseudosantonin OC1C[C@@]2(C)C(=O)CCC(=C2[C@H]2[C@@H]1C(C)C(=O)O2)C OCC[C@@]C)C=O)CCC=C6[C@H][C@@H]%10CC)C=O)O5))))))C InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8?,9?,11-,13-,15+/m1/s1 BRHPJALTKULBGH-KOAUGUSFSA-N CC1CC2CCC3C(C)CCCC3C2C1 OC1CC2CCC3C(O)CCCC3C2O1 O=C1CC2CCC3C(=O)CCC=C3C2O1 CO;CC(=O)C;CC(C)=C(C)C;CC(=O)OC IMPPAT3_PHYID003876 CID_237619 beta-Santonin beta-santonin|β-santonin|beta santonin CID_237619 CHEBI:28356 ZINC000004098179 SCHEMBL16670766 C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C C[C@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)C=O)C=C6)))))C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1 XJHDMGJURBVLLE-OMSPQPPYSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1C=CC2CCC3CC(=O)OC3C2=C1 COC(=O)C;CC1=C(C)CC=CC1=O IMPPAT3_PHYID003877 CID_101596929 (1R,2S,5S,6S,9S,10R)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione lumisantonin CID_101596929 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1([C@]32C=CC(=O)[C@]13C)C C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@@]6C=CC=O)[C@]65C))))))C InChI=1S/C15H18O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13+,14+,15+/m0/s1 DAGAGXCQQYCLAE-DZOXWOQYSA-N CC1CC2CCC3C4C(C)CCC34C2C1 OC1CC2CCC3C4C(O)CCC34C2O1 O=C1CC2CCC3C4C(=O)C=CC34C2O1 COC(=O)C;O=C1C=CCC1 IMPPAT3_PHYID003878 CID_14021308 Erivanin erivanin|Erivanin|erivanin (a sesquiterpene lactone)|erivanin (a sesquiterpene lactone) CID_14021308 CHEMBL482833 ZINC000005534517 O[C@@H]1C[C@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C O[C@@H]C[C@H]O)[C@][C@H]C6=C))[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1 PFDGLXOOSQNAKH-JADMEOHCSA-N CC1CC2CCC3CCCC(C)C3C2C1 CC1CCCC2CCC3CC(O)OC3C12 C=C1CCCC2CCC3CC(=O)OC3C12 CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID003879 CID_11608497 Eunicea sesquiterpenoid 3 Gallicin|gallicin (a germacranolide)|gallicin CID_11608497 CHEMBL464096 CHEBI:65874 ZINC000101579220 C/C/1=C\[C@@H]2OC(=O)[C@H]([C@@H]2CCC(=C)[C@H](CC1)O)C C/C=C\[C@@H]OC=O)[C@H][C@@H]5CCC=C)[C@H]CC\%13))O))))))C InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13-,14-/m0/s1 LEXBBZCFWJNTGC-OYLFHFCFSA-N CC1CCCCCC2CC(C)CC2CC1 CC1CCCCCC2OC(O)CC2CC1 C=C1CCCC=CC2OC(=O)CC2CC1 C/C(=C\C)C;COC(=O)C;C=C(C)C;CO IMPPAT3_PHYID003880 CID_14335237 Artapshin artapshin CID_14335237 ZINC000238779640 C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C2)O)C)C)O C=CCC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5[C@H]C9)O)))C))))))C))O InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-13,16-17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 CCOGMNXJHQYPKW-YGZRBXPVSA-N CC1CC2CCC3CCCC(C)C3C2C1 CC1CCCC2CCC3CC(O)OC3C12 C=C1CCCC2CCC3CC(=O)OC3C12 C=C(C)C;COC(=O)C;CO IMPPAT3_PHYID003881 CID_20839480 (E,2R)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one hydroxydavanone|hydroxy-davanone CID_20839480 C=C[C@@]1(C)CC[C@@H](O1)[C@H](C(=O)/C=C/C(O)(C)C)C C=C[C@@]C)CC[C@@H]O5)[C@H]C=O)/C=C/CO)C)C)))))C InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15-/m0/s1 WQUKMIHCFQFPQG-HVMVKINISA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;C/C=C/C(C)=O;CO IMPPAT3_PHYID003882 CAS_81241-39-6 Maritimin maritimin C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@]32O[C@]3(C)CCC1=O)C C[C@@H]C=O)O[C@H][C@H]5CC[C@@][C@@]6O[C@]3C)CCC7=O)))))))C InChI=1S/C15H20O4/c1-8-9-4-6-13(2)10(16)5-7-14(3)15(13,19-14)11(9)18-12(8)17/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,13-,14+,15-/m0/s1 FKWYQLQOMUGIDI-OBRHJWQCSA-N CC1CC2CCC3C(C)CCC4CC43C2C1 OC1CC2CCC3C(O)CCC4OC43C2O1 O=C1CC2CCC3C(=O)CCC4OC43C2O1 COC(=O)C;C[C@]1(C)O[C@]1(C)C;CC(=O)C IMPPAT3_PHYID003883 CID_90477849 Shonachalin A shonachalin a|Shonachalin A CID_90477849 C/C/1=C/C2OC(=O)C(C2C(CC(=C)C(CC1)O)O)C C/C=C/COC=O)CC5CCC=C)CCC\%13))O))))O)))C InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6- GRUOWKYRKACQKC-VURMDHGXSA-N CC1CCCCCC2CC(C)CC2CC1 CC1CCCCCC2OC(O)CC2CC1 C=C1CCCC=CC2OC(=O)CC2CC1 C/C=C(/C)C;COC(=O)C;C=C(C)C;CO IMPPAT3_PHYID003884 CID_14166166 Shonachalin B shonachalin b|Shonachalin B CID_14166166 CC1C(=O)OC2C1CCC1(C2C2(C)OC2CC1O)C CCC=O)OCC5CCCC6CC)OC3CC7O)))))))C InChI=1S/C15H22O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3 KSSFMQIBDVMDIX-UHFFFAOYSA-N CC1CC2CCC3CCC4CC4C3C2C1 OC1CC2CCC3CCC4OC4C3C2O1 O=C1CC2CCC3CCC4OC4C3C2O1 COC(=O)C;CC1OC1(C)C;CO IMPPAT3_PHYID003885 CID_97548368 Shonachalin C shonachalin c|Shonachalin C CID_97548368 OC/C/1=C/C[C@H](O)/C(=C\[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C OC/C=C/C[C@H]O)/C=C\[C@@H][C@@H]CC\%10))[C@@H]C)C=O)O5))))))/C InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+/t10-,12+,13+,14-/m1/s1 KUERQAIAYCRGOB-QKBHAPPPSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 CO;C/C=C(/C)C;C/C(=C/C)C;COC(=O)C IMPPAT3_PHYID003886 CID_101652686 Arteincultone arteincultone|arteincultone CID_101652686 OOC(/C=C/C(=O)C([C@@H]1CC[C@](O1)(C)C=C)C)(C)C OOC/C=C/C=O)C[C@@H]CC[C@]O5)C)C=C))))))C)))))C)C InChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11?,13-,15-/m0/s1 WKCHNXVWJKIODW-RRTKTSOCSA-N C1CCCC1 C1CCOC1 C1CCOC1 COO;C/C=C/C(C)=O;COC;C=CC IMPPAT3_PHYID003887 CID_14413453 (3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one artemin CID_14413453 ZINC000005529684 O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@@]1([C@]2(O)C(=C)CC[C@H]1O)C O=CO[C@H][C@H][C@@H]5C))CC[C@@][C@]6O)C=C)CC[C@H]6O))))))C InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m0/s1 CJLHTKGWEUGORV-HRSNZQSQSA-N CC1CC2CCC3CCCC(C)C3C2C1 CC1CCCC2CCC3CC(O)OC3C12 C=C1CCCC2CCC3CC(=O)OC3C12 COC(=O)C;CO;C=C(C)C IMPPAT3_PHYID003888 CID_12309890 4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one filifolone CID_12309890 CC1=CCC2C1C(=O)C2(C)C CC=CCCC5C=O)C4C)C InChI=1S/C10H14O/c1-6-4-5-7-8(6)9(11)10(7,2)3/h4,7-8H,5H2,1-3H3 JVEJBTZZORGEKF-UHFFFAOYSA-N CC1CC2CCCC12 OC1CC2CCCC12 O=C1CC2CC=CC12 CC=C(C)C;CC(=O)C IMPPAT3_PHYID003889 CID_91694425 Germacranolide Germacranolide|germacranolide|germacronolide CID_91694425 C/C/1=C\CC/C(=C/CC2C(C1)OC(=O)C2C)/C C/C=C\CC/C=C/CCCC\%10)OC=O)C5C))))))))/C InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ QJRFOUJEGHRZIU-NXAIOARDSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CC=CCCC=CCC2O1 C/C=C(\C)C;COC(=O)C IMPPAT3_PHYID003890 CID_91699469 Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester isovalerate-sabinol CID_91699469 CC(CC(=O)OC1CC2(C(C1=C)C2)C(C)C)C CCCC=O)OCCCCC5=C))C3))CC)C))))))))C InChI=1S/C15H24O2/c1-9(2)6-14(16)17-13-8-15(10(3)4)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3 PHHDSFRGHUTRPK-UHFFFAOYSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 COC(C)=O;C=C(C)C IMPPAT3_PHYID003891 CID_482787 11-beta-H,13-dihydrosantamarine gallicadiol CID_482787 CHEMBL270743 CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O CC=CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10-,11+,12+,13-,15-/m0/s1 DGIMMEWTLSCNGO-DMLGPZFASA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2CCC3CCCCC3C2O1 O=C1CC2CCC3CCC=CC3C2O1 CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID003892 CID_13944244 (3S,3aS,5aR,6S,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione alkhanin (sesquiterpene lactone)|alkhanin (sesquiterpene lactone) CID_13944244 ZINC000148313047 C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C[C@@H]1O)C C[C@@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)C=O)C[C@@H]6O))))))C InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3/t7-,9-,11-,13-,15-/m0/s1 RARZBOWMYCHUMB-WXVLWKRNSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1C=C2C(CC1)CCC1CC(=O)OC21 COC(=O)C;CC(=O)C(C)=C(C)C;CO IMPPAT3_PHYID003893 CID_636760 (+)-Arglabin arglabin CID_636760 ZINC000006634471 SCHEMBL15527919 CC1=CC[C@]23[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]3(O2)C CC=CC[C@@][C@@H]5[C@H]OC=O)C=C)[C@@H]5CC[C@@]%10O%11)C InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11-,12-,14-,15+/m0/s1 UVJYAKBJSGRTHA-ZCRGAIPPSA-N CC1CC2C(CCC3CC34CCCC24)C1C CC1C(O)OC2C1CCC1OC13CCCC23 C=C1C(=O)OC2C1CCC1OC13CC=CC23 CC=C(C)C;C[C@@]1(C)O[C@]1(C)C;C=C1CCOC1=O IMPPAT3_PHYID003894 CID_93046 2,10-Epoxypinane beta-pinene oxide|beta-Pinene oxide|β-pinene oxide CID_93046 SCHEMBL260525 MolPort-002-042-110 CC1(C)C2CCC3(C1C2)CO3 CCC)CCCCC6C6))CO3 InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3 OUXAABAEPHHZPC-UHFFFAOYSA-N C1CC2(CC2)C2CC1C2 C1CC2(CO2)C2CC1C2 C1CC2(CO2)C2CC1C2 CC1(C)CO1 IMPPAT3_PHYID003895 CID_12305178 Fernenol fernenol|Fernenol CID_12305178 CHEBI:80823 ZINC000006020302 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1 VWYANPOOORUCFJ-YHEBVWOXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID003896 CID_5352700 (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne Trideca-1,3,5-triene-7,9,11-triyne|trideca-1,3,5-trien-7,9,11-triyne CID_5352700 ZINC000095919123 CC#CC#CC#C/C=C\C=C\C=C CC#CC#CC#C/C=C\C=C\C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9- AJWRNFIZKHPOHC-STRRHFTISA-N C=C/C=C/C=C\C#CC#CC#CC IMPPAT3_PHYID003897 CID_71586746 Psilostachyin psilostachyin|psilostachyin a CID_71586746 O=C1CCC2(O1)[C@@H](C)CC[C@@H]1[C@H]([C@]2(C)O)OC(=O)C1=C O=CCCCO5)[C@@H]C)CC[C@@H][C@H][C@]7C)O))OC=O)C5=C InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15?/m0/s1 IRPFOXRBPHCCTG-QBJVOLRZSA-N CC1CCC2(CCCC3C(CC(C)C3C)C2)C1 CC1C(O)OC2CC3(CCCC21)CCC(O)O3 C=C1C(=O)OC2CC3(CCCC12)CCC(=O)O3 COC(=O)C;CO;C=C1CCOC1=O IMPPAT3_PHYID003898 CID_5320769 (1R,2R,6S,9S,10S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione psilostachyin c CID_5320769 ZINC000033833415 O=C1CC[C@@H]2[C@](O1)(C)[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@H]2C O=CCC[C@@H][C@]O6)C)[C@@H]OC=O)C=C)[C@@H]5CC[C@@H]%10C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15+/m0/s1 FZYIWDQVFMUXPW-OEAYZANCSA-N CC1CCC2CCCC3C(C)C(C)CC3C2C1 CC1C(O)OC2C1CCCC1CCC(O)OC12 C=C1C(=O)OC2C1CCCC1CCC(=O)OC12 CC(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID003899 CHEMSPIDER_59696318 Tetradeca-4,6-diene-8,10,12-triyne-1-ol Tetradeca-4,6-diene-8,10,12-triyne-1-ol CC#CC#CC#C/C=C/C1OC1CCCO CC#CC#CC#C/C=C/COC3CCCO InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-14(16-13)11-9-12-15/h8,10,13-15H,9,11-12H2,1H3/b10-8+ CYDWHOCCNIFEEG-CSKARUKUSA-N C1CC1 C1CO1 C1CO1 CC#CC#CC#C/C=C/C1OC1C;CO IMPPAT3_PHYID003900 CID_527259 3-Thujanol 3-thujanol|thujan-3-ol|Bicyclo[3.1.0]hexan-1-ol, 2-methyl-5-(1-methylethyl)- CID_527259 CC(C12CCC(C2(C1)O)C)C CCCCCCC5C6)O))C)))))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3 IKXCCPWTSIENLL-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID003901 CID_57386731 delta-Curcumene δ-curcumene CID_57386731 CC(=CCC[C@@H](C1CC=C(C=C1)C)C)C CC=CCC[C@@H]CCC=CC=C6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15?/m0/s1 KKOXKGNSUHTUBV-MLCCFXAWSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID003902 CID_91753473 Ledene oxide ledene oxide|Ledene oxide CID_91753473 C[C@H]1CCC23[C@H]1[C@@H]1[C@@H](C1(C)C)CCC3(O2)C C[C@H]CCC[C@H]5[C@@H][C@@H]C3C)C))CCC7O8)C InChI=1S/C15H24O/c1-9-5-8-15-11(9)12-10(13(12,2)3)6-7-14(15,4)16-15/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-,14?,15?/m0/s1 OZNHATCGPKOFBH-BAPPCMJTSA-N C1CC2C3CC3CCC3CC32C1 C1CC2C3CC3CCC3OC32C1 C1CC2C3CC3CCC3OC32C1 CC1(C)OC1(C)C IMPPAT3_PHYID003903 CID_8723 2-Methyl-1-butanol 2-methyl-butan-1-al|2-methyl-butan-1-ol|2-methyl-butanol|2-methyl-butenol|2-methylbutanol|2-methyl-1-butanol|2-methylbutan- 1-01|2-methylbutan-1-ol|butan-1-ol, 2-methyl|2-methyl-1-butanol b|2(and 3)-methyl-1-butanol|2-Methyl-1-butanol CID_8723 CHEMBL451923 CHEBI:48945 7VTJ239ASU SCHEMBL23480 MolPort-001-783-235 CCC(CO)C CCCCO))C InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 QPRQEDXDYOZYLA-UHFFFAOYSA-N CO IMPPAT3_PHYID003904 CID_5362814 cis-4-Heptenal (Z)-4-heptenal CID_5362814 ZINC000006661796 5BJ99WWP64 SCHEMBL120184 CC/C=C\CCC=O CC/C=C\CCC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- VVGOCOMZRGWHPI-ARJAWSKDSA-N C/C=C\C;CC=O IMPPAT3_PHYID003905 CID_342 m-Cresol cresol, m-|cresol,m-|m-cresol|m-cresol CID_342 CHEMBL298312 CHEBI:17231 ZINC000000897141 GGO4Y809LO SCHEMBL10736 MolPort-001-783-114 Cc1cccc(c1)O Ccccccc6)O InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 RLSSMJSEOOYNOY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID003906 CID_5352557 trans-3-Hexenyl acetate (3E)-hexenyl acetate|3-hexenyl acetate CID_5352557 ZINC000002038539 E556G2EOZD SCHEMBL316945 CC/C=C/CCOC(=O)C CC/C=C/CCOC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+ NPFVOOAXDOBMCE-SNAWJCMRSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID003907 CID_11335 2,6-Dimethylphenol 2,6-Dimethyl phenol CID_11335 CHEMBL30106 ZINC000001577167 I8N0RO87OV SCHEMBL64141 MolPort-001-760-360 Cc1cccc(c1O)C Ccccccc6O))C InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 NXXYKOUNUYWIHA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID003908 CID_12304612 (+)-alpha-Thujone (-)-thujone|(Z)-Thujone CID_12304612 CHEBI:50043 ZINC000000967596 O=C1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C O=CC[C@@][C@H][C@@H]5C))C3))CC)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1 USMNOWBWPHYOEA-OYNCUSHFSA-N CC1CC2CC2C1 OC1CC2CC2C1 O=C1CC2CC2C1 CC(=O)C IMPPAT3_PHYID003909 CID_12308610 Artemone artemone CID_12308610 C=CC1(C)CCC(O1)C(C(=O)C(C=C)(C)C)C C=CCC)CCCO5)CC=O)CC=C))C)C)))C InChI=1S/C15H24O2/c1-7-14(4,5)13(16)11(3)12-9-10-15(6,8-2)17-12/h7-8,11-12H,1-2,9-10H2,3-6H3 GJHJZCGMDGIUKC-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O IMPPAT3_PHYID003910 CID_5370105 Davana ether davana ether|Davana ether CID_5370105 C=CC1(C)CCC(O1)/C(=C/1\C=CC(O1)(C)C)/C C=CCC)CCCO5)/C=C\C=CCO\5)C)C)))))/C InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3/b12-11+ ZFMNPTVNDZBEHA-VAWYXSNFSA-N C1CCC(CC2CCCC2)C1 C1COC(CC2CCCO2)C1 C1=CC(=CC2CCCO2)OC1 C=CC;COC;C/C(C)=C1\C=CCO1 IMPPAT3_PHYID003911 CID_101600447 alpha-Dihydrorosefuran alpha-dihydrorosefuran CID_101600447 ZINC000013462987 CC(=CC[C@@H]1OCC=C1C)C CC=CC[C@@H]OCC=C5C))))))))C InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m0/s1 OBWLQYFNTCZMSR-JTQLQIEISA-N C1CCCC1 C1CCOC1 C1=CCOC1 CC=C(C)C;COC IMPPAT3_PHYID003912 CID_101600448 beta-Dihydrorosefuran beta-dihydrorosefuran CID_101600448 ZINC000013462985 CC(=CC[C@H]1OCC=C1C)C CC=CC[C@H]OCC=C5C))))))))C InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m1/s1 OBWLQYFNTCZMSR-SNVBAGLBSA-N C1CCCC1 C1CCOC1 C1=CCOC1 CC=C(C)C;COC IMPPAT3_PHYID003913 CID_1550890 Cinnamyl cinnamate cinnamyl cinnamate|cinnamyl-cinnamate|cinnamyl cinnamate|cinnamyl cinnamate (styracin) CID_1550890 CHEMBL1095954 ZINC000001677825 F1438569N2 SCHEMBL112365 MolPort-002-129-968 O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1 O=C/C=C/cccccc6))))))))OC/C=C/cccccc6 InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+ NQBWNECTZUOWID-MZXMXVKLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 c/C=C/C(=O)OC;c/C=C/C IMPPAT3_PHYID003914 CID_6427516 Davanafuran Davanafuran,cis-|cis-davanafuran|davanafuran CID_6427516 C=C[C@@]1(C)CCC(O1)[C@@H](c1ccco1)C C=C[C@@]C)CCCO5)[C@@H]cccco5)))))C InChI=1S/C13H18O2/c1-4-13(3)8-7-12(15-13)10(2)11-6-5-9-14-11/h4-6,9-10,12H,1,7-8H2,2-3H3/t10-,12?,13+/m1/s1 WBNXESGNGNWXSU-VBUNGHGYSA-N C1CCC(CC2CCCC2)C1 C1COC(CC2CCCO2)C1 c1coc(CC2CCCO2)c1 C=CC;coc;COC IMPPAT3_PHYID003915 CID_5477854 Hydroxydavanone cis-hydroxydavanone CID_5477854 C=CC1(C)CCC(O1)C(C(=O)/C=C/C(O)(C)C)C C=CCC)CCCO5)CC=O)/C=C/CO)C)C)))))C InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+ WQUKMIHCFQFPQG-VQHVLOKHSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;C/C=C/C(C)=O;CO IMPPAT3_PHYID003916 CID_529918 Davanol Davanol CID_529918 C=CC1(C)CCC(O1)C(C(CC=C(C)C)O)C C=CCC)CCCO5)CCCC=CC)C))))O))C InChI=1S/C15H26O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12-14,16H,1,8-10H2,2-5H3 XDDCIEBLDYBJNU-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC=C(C)C;CO IMPPAT3_PHYID003917 CID_14514 2-Acetyl-5-methylfuran 2-acetyl-5-methyl-furan|2-acetyl-5-methylfuran|furan, 2-acetyl-5-methyl CID_14514 CHEMBL455506 CHEBI:562752 ZINC000001596545 IY49408H2O SCHEMBL183532 MolPort-001-769-615 Cc1ccc(o1)C(=O)C Ccccco5)C=O)C InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 KEFJLCGVTHRGAH-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(C)=O IMPPAT3_PHYID003918 CID_91746618 cis-threo-Davanafuran cis-(threo)-davanafuran CID_91746618 ZINC000231130928 C[C@H](c1ccc(o1)C)[C@@H]1CC[C@](O1)(C)C=C C[C@H]cccco5)C)))))[C@@H]CC[C@]O5)C)C=C InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14+/m1/s1 RZQBBGYIEUNQIV-XBFCOCLRSA-N C1CCC(CC2CCCC2)C1 C1COC(CC2CCCO2)C1 c1coc(CC2CCCO2)c1 COC;C=CC;coc IMPPAT3_PHYID003919 CID_6431481 3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one nordavanone|Nordavanone CID_6431481 C=C[C@@]1(C)CC[C@H](O1)C(C(=O)C)C C=C[C@@]C)CC[C@H]O5)CC=O)C))C InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8?,10-,11-/m0/s1 RNEVZQGFNUZDJC-CSUXEGHOSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O IMPPAT3_PHYID003920 CID_101796751 cis-beta-Davanone cis-beta-davanone CID_101796751 ZINC000015163630 C=C[C@]1(C)CC[C@@H](O1)[C@@H](C(=O)CC=C(C)C)C C=C[C@]C)CC[C@@H]O5)[C@@H]C=O)CC=CC)C)))))C InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m1/s1 FJKKZNIYYVEYOL-BPLDGKMQSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC(C)=O;CC=C(C)C IMPPAT3_PHYID003921 CID_5462398 (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal lilac aldehyde CID_5462398 CHEBI:27733 M4F9N3M370 O=C[C@@H]([C@@H]1CC[C@@](O1)(C)C=C)C O=C[C@@H][C@@H]CC[C@@]O5)C)C=C))))))C InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1 YPZQHCLBLRWNMJ-LPEHRKFASA-N C1CCCC1 C1CCOC1 C1CCOC1 CC=O;COC;C=CC IMPPAT3_PHYID003922 CID_526973 Lilac alcohol lilac alcohol|Lilac alcohol|lilac alcohol a CID_526973 SCHEMBL1717171 OCC(C1CCC(O1)(C)C=C)C OCCCCCCO5)C)C=C))))))C InChI=1S/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3 VUEGXHXUMOZKKN-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO;C=CC;COC IMPPAT3_PHYID003923 CID_20837672 (1S,4R,5R)-Thujane-4-ol acetate cis-sabinene hydrate acetate|cis-sabinene-hydrate acetate CID_20837672 CC(=O)O[C@]1(C)CC[C@@]2([C@H]1C2)C(C)C CC=O)O[C@]C)CC[C@@][C@H]5C3))CC)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10-,11+,12-/m0/s1 MYCFGFMJUUNKBN-TUAOUCFPSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC(=O)OC IMPPAT3_PHYID003924 CID_6430796 cis-Piperitone oxide cis-piperitone epoxide|cis-piperitone oxide|cis-piperitone oxide CID_6430796 ZINC000005647940 N335VVZ43U SCHEMBL909589 CC([C@@H]1CC[C@]2([C@@H](C1=O)O2)C)C CC[C@@H]CC[C@][C@@H]C6=O))O3))C)))))C InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m0/s1 IAFONZHDZMCORS-SFGNSQDASA-N CC1CCCC2CC12 OC1CCCC2OC12 O=C1CCCC2OC12 C[C@@]1(C)O[C@@H]1C(=O)C IMPPAT3_PHYID003925 CID_61451 Ethyl 2-nonynoate ethyl 2-nonynoate CID_61451 ZINC000001732441 853DED009T SCHEMBL1101207 CCCCCCC#CC(=O)OCC CCCCCCC#CC=O)OCC InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3 BFZNMUGAZYAMTG-UHFFFAOYSA-N CC#CC(=O)OC IMPPAT3_PHYID003926 CID_181580 beta-Atlantone β-atlantone CID_181580 ZINC000100826432 SCHEMBL8914923 CC(=CC(=O)CC(=C)[C@@H]1CCC(=CC1)C)C CC=CC=O)CC=C)[C@@H]CCC=CC6))C)))))))))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3/t14-/m0/s1 LRDZCBICVMXPBB-AWEZNQCLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)C=C(C)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID003927 CID_530428 Vulgarone B vulgarone b|vulgarone B|vulgarones b|longiverbenone CID_530428 CHEMBL2272434 CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C CC=CC=O)CCC6C4C)CCCC7C)C InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3 KTPOZFYJWLGJGH-UHFFFAOYSA-N CC1CCC2C3CCCCC2C13 OC1CCC2C3CCCCC2C13 O=C1C=CC2C3CCCCC2C13 CC(=O)C=C(C)C IMPPAT3_PHYID003928 CID_101596841 Multiflorenone multiflorenone|Multiflorenone CID_101596841 O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O=CCC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23+,27+,28+,29+,30-/m0/s1 UXHCEYUOPOEVNM-YKCZWCFSSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID003929 CID_129638838 Stigmastanone stigmastanone|stigmastanone|Stigmastanone CID_129638838 CC([C@H](C(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C)C CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C)))))C InChI=1S/C29H50O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h19-20,22-27H,7-18H2,1-6H3/t20-,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 OUNQMDKBNNZVLU-LODVYVAKSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC(C)=O IMPPAT3_PHYID003930 CID_5273755 Eupatilin eupatilin|Eupatilin CID_5273755 CHEMBL312750 CHEBI:4932 ZINC000006018691 4D58O05490 SCHEMBL1033509 MolPort-008-155-866 COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O COcccccc6OC)))))ccc=O)cco6)cccc6O))OC)))O InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 DRRWBCNQOKKKOL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID003931 CID_5383438 5,7-Dihydroxy-3,3',4'-trimethoxyflavone quercetin-3,3',4'-trimethyl ether CID_5383438 CHEMBL350720 ZINC000006018685 429X56Q8K5 SCHEMBL1252875 COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O COcccccc6OC))))cocccO)ccc6c=O)c%10OC)))))O InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3 TWMBFWDMMIGYEO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID003932 CID_91747776 Methyl elema-1,4(15),11(13)-trien-12-oate methyl elema-1,4(15),11(13)-trien-12-oate CID_91747776 COC(=O)C(=C)[C@@H]1CC[C@@](C(C1)C(=C)C)(C)C=C COC=O)C=C)[C@@H]CC[C@@]CC6)C=C)C)))C)C=C InChI=1S/C16H24O2/c1-7-16(5)9-8-13(10-14(16)11(2)3)12(4)15(17)18-6/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14?,16-/m1/s1 LOTOZEIGRXLACH-XRZAVGITSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C(=O)OC;C=C(C)C;C=CC IMPPAT3_PHYID003933 CID_91747777 Methyl eremophila-1(10),11(13)-dien-12-oate methyl eremophila-1(10),11(13)-dien-12-oate CID_91747777 COC(=O)C(=C)[C@@H]1CCC2=CCC[C@@H]([C@]2(C1)C)C COC=O)C=C)[C@@H]CCC=CCC[C@@H][C@]6C%10)C))C InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7,11,13H,2,5-6,8-10H2,1,3-4H3/t11-,13+,16+/m0/s1 VCDRMAJPDHYODA-NORZTCDRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID003934 CID_14707110 Costic acid methyl ester costic acid methyl ester|methyl-γ-costate CID_14707110 ZINC000137147220 COC(=O)C(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C COC=O)C=C)[C@@H]CC[C@@][C@@H]C6)C=C)CCC6)))))C InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13-14H,1-2,5-10H2,3-4H3/t13-,14+,16-/m1/s1 WQPKMCCPWWJBMZ-IJEWVQPXSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C(=O)OC;C=C(C)C IMPPAT3_PHYID003935 CID_91692753 (Z)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene (z)-tibetin spiroether CID_91692753 CCC#CC#C/C=C\1/C=CC2(O1)CCCO2 CCC#CC#C/C=C/C=CCO/5)CCCO5 InChI=1S/C14H14O2/c1-2-3-4-5-6-8-13-9-11-14(16-13)10-7-12-15-14/h8-9,11H,2,7,10,12H2,1H3/b13-8- SDEBTHGVRKGQTB-JYRVWZFOSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CCCO2)O1 CC#CC#C/C=C1/C=CC(C)(OC)O1 IMPPAT3_PHYID003936 CID_91734835 (E)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene (e)-tibetin spiroether CID_91734835 CCC#CC#C/C=C/1\C=CC2(O1)CCCO2 CCC#CC#C/C=C\C=CCO\5)CCCO5 InChI=1S/C14H14O2/c1-2-3-4-5-6-8-13-9-11-14(16-13)10-7-12-15-14/h8-9,11H,2,7,10,12H2,1H3/b13-8+ SDEBTHGVRKGQTB-MDWZMJQESA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CCCO2)O1 CC#CC#C/C=C1\C=CC(C)(OC)O1 IMPPAT3_PHYID003937 CID_5281601 Apigenin 7,4'-dimethyl ether 5-hydroxy-4',7-dimethoxyflavone|5-hydroxy-7,4'-dimethoxyflavone|apigenin dimethyl ether|apigenin-7,4'-dimethyl ether|apigenin, 7,4'-dimethyl|Flavone, 5-Hydroxy-4',7-dimethoxy|Flavone, 5-Hydroxy-4',7-dimethoxy|5-hydroxy-7,4'-dimethoxyflavone CID_5281601 CHEMBL350958 CHEBI:2769 ZINC000005733551 SCHEMBL1176691 MolPort-004-964-315 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6))ccc=O)cco6)cccc6O)))OC InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 LZERJKGWTQYMBB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID003938 CID_11063978 Salsolene oxide salsolene oxide|Salsolene oxide CID_11063978 CC1=C[C@@H]2C[C@]3([C@@H](CC1)O3)CC[C@H]2C(C)C CC=C[C@@H]C[C@][C@@H]CC8))O3))CC[C@H]6CC)C InChI=1S/C15H24O/c1-10(2)13-6-7-15-9-12(13)8-11(3)4-5-14(15)16-15/h8,10,12-14H,4-7,9H2,1-3H3/b11-8-/t12-,13+,14-,15+/m1/s1 ZBBZNJBCTBFTGY-PTYCDIIJSA-N C1CCC2CC23CCCC(C1)C3 C1CCC2OC23CCCC(C1)C3 C1=CC2CCCC3(C2)OC3CC1 CC(=CC)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID003939 CID_18398 5,5-Dimethyldihydrofuran-2(3h)-one 5.5-dimethyldihydrofuran-2-one CID_18398 ZINC000005082834 MN93807ZPO SCHEMBL92282 MolPort-002-499-359 O=C1CCC(O1)(C)C O=CCCCO5)C)C InChI=1S/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H3 NPHAVLULUWJQAS-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID003940 CID_117477 Ethyl 4-methylpentanoate ethyl isocaproate CID_117477 CHEBI:89445 ZINC000002584406 DZX6U00Q87 SCHEMBL103981 MolPort-003-937-386 CCOC(=O)CCC(C)C CCOC=O)CCCC)C InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3 OFQRUTMGVBMTFQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003941 CID_15139933 2,2,9-Trimethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 2,2,9-trimethyl-1,6-dioxaspiro[4.4]-nona-3.8-diene CID_15139933 CC1=CCOC21C=CC(O2)(C)C CC=CCOC5C=CCO5)C)C InChI=1S/C10H14O2/c1-8-4-7-11-10(8)6-5-9(2,3)12-10/h4-6H,7H2,1-3H3 GZMRUYPUKPHWRG-UHFFFAOYSA-N C1CCC2(C1)CCCC2 C1COC2(C1)CCCO2 C1=CC2(C=CCO2)OC1 CC1=CCOC12C=CCO2 IMPPAT3_PHYID003942 CID_16237 Ethyl 3-phenylpropionate ethyl 3-phenylpropionate|ethyl dihydrocinnamate|ethyl 3-phenyl propionate|ethyl-3-phenyl propionate CID_16237 CHEMBL2252095 CHEBI:173833 ZINC000000058257 58E9Z9V64D SCHEMBL304816 MolPort-001-791-910 CCOC(=O)CCc1ccccc1 CCOC=O)CCcccccc6 InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 JAGZUIGGHGTFHO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID003943 CID_5284656 (Z)-Ethyl cinnamate ethyl cis-cinnamate|Ethyl cis-cinnamate|(z)-ethyl cinnamate CID_5284656 ZINC000008580496 SCHEMBL12001792 CCOC(=O)/C=C\c1ccccc1 CCOC=O)/C=C\cccccc6 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8- KBEBGUQPQBELIU-HJWRWDBZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)OC IMPPAT3_PHYID003944 CID_91849 Benzyl 2-methylbutyrate benzyl 2-methylbutyrate|benzyl 2-methyibutyrate CID_91849 SCHEMBL873471 MolPort-006-130-934 CCC(C(=O)OCc1ccccc1)C CCCC=O)OCcccccc6)))))))))C InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 PTKDIBUNVYIPOD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID003945 CID_101638096 5-(Hydroxymethyl)-1,6,6-trimethylbicyclo[2.1.1]hexan-2-one 5-hydroxymethyl-1,6,6-trimethylbicyclo[2.1.1]hexan-2-one CID_101638096 OCC1C2CC(=O)C1(C2(C)C)C OCCCCC=O)C5C5C)C))C InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)7(6)5-11/h6-7,11H,4-5H2,1-3H3 MKYPMAXOCHCQNL-UHFFFAOYSA-N CC1CC2CC1C2 OC1CC2CC1C2 O=C1CC2CC1C2 CO;CC(=O)C IMPPAT3_PHYID003946 CID_129819706 2-Acetoxy-4,5-dimethoxycinnamic acid 2-acetoxy-4,5-dimethoxycinnamic acid CID_129819706 COc1cc(C=CC(=O)O)c(cc1OC)OC(=O)C COcccC=CC=O)O))))ccc6OC))))OC=O)C InChI=1S/C13H14O6/c1-8(14)19-10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h4-7H,1-3H3,(H,15,16) IMJMGUUVGSUWNH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=CC(=O)O;cOC(C)=O IMPPAT3_PHYID003947 CID_5472440 Artepillin C artepillin c|artepillin CID_5472440 CHEMBL456309 SCHEMBL1229229 CC(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)C CC=CCccc/C=C/C=O)O))))ccc6O))CC=CC)C)))))))))))C InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+ KABCFARPAMSXCC-JXMROGBWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;c/C=C/C(=O)O;cO IMPPAT3_PHYID003948 CID_21626500 Artepillin A artepillin a CID_21626500 SCHEMBL5790015 OCC(C1Cc2c(O1)c(CC=C(C)C)cc(c2)/C=C/C(=O)O)C OCCCCccO5)cCC=CC)C))))ccc6)/C=C/C=O)O)))))))))))C InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+ IJQHPPUNNDWTDR-FNORWQNLSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 CO;cOC;CC=C(C)C;c/C=C/C(=O)O IMPPAT3_PHYID003949 CID_5281342 Capillarisin capillarisin CID_5281342 CHEMBL4475774 CHEBI:3368 ZINC000005998556 SCHEMBL13906076 MolPort-019-998-741 COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O COccO)cccc6O))c=O)cco6)Occcccc6))O InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3 NTKNGUAZSFAKEE-UHFFFAOYSA-N CC1CC(CC2CCCCC2)CC2CCCCC12 OC1CC(OC2CCCCC2)OC2CCCCC12 O=c1cc(Oc2ccccc2)oc2ccccc12 cOC;cO;c=O;coc;cOc IMPPAT3_PHYID003950 CID_16410417 (6R)-tricyclo[5.2.1.02,6]decan-8-one c10h14o CID_16410417 MolPort-002-548-273 O=C1CC2CC1[C@H]1C2CCC1 O=CCCCC5[C@H]C5CCC5 InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2/t6?,7?,8-,9?/m1/s1 OMIDXVJKZCPKEI-DIVUHBNLSA-N CC1CC2CC1C1CCCC21 OC1CC2CC1C1CCCC21 O=C1CC2CC1C1CCCC21 CC(=O)C IMPPAT3_PHYID003951 CID_6430608 Aromadendrenepoxide aromadendrenepoxide|aromadendrene epoxide|aromadendreneepoxide CID_6430608 CC1CCC2C1[C@@H]1[C@@H](C1(C)C)CCC12OC1 CCCCCC5[C@@H][C@@H]C3C)C))CCC7OC3 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9?,10?,11-,12?,13-,15?/m0/s1 XPGWKKLDFXNBPJ-GNSINPLFSA-N C1CC2C3CC3CCC3(CC3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 CC1(C)CO1 IMPPAT3_PHYID003952 CID_534457 1-Decanol, 5,9-dimethyl- c12h26o CID_534457 MolPort-002-510-107 OCCCCC(CCCC(C)C)C OCCCCCCCCCC)C)))))C InChI=1S/C12H26O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h11-13H,4-10H2,1-3H3 VQNCGSXNEUQERP-UHFFFAOYSA-N CO IMPPAT3_PHYID003953 CID_643941 cis-3-Hexenal (z)-3-hexenal|(z)-hex-3-enal|beta-gamma-hexenal|cis-3-hexenal|(z)-3hexenal CID_643941 CHEBI:23292 ZINC000012153803 6V54TKA96C SCHEMBL541393 CC/C=C\CC=O CC/C=C\CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- GXANMBISFKBPEX-ARJAWSKDSA-N C/C=C\C;CC=O IMPPAT3_PHYID003954 CID_15825504 Caryophylla-2(12),6(13)-dien-5-one caryophylla-2(12),6(13)-dien-5-one CID_15825504 C=C1CCC2C(C(=C)CCC1=O)CC2(C)C C=CCCCCC=C)CCC9=O)))))CC4C)C InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3 ZZHHIRFCRIFTAN-UHFFFAOYSA-N CC1CCC(C)C2CCC2CCC1C CC1CCC2CCC2C(C)CCC1O C=C1CCC2CCC2C(=C)CCC1=O C=C(C)C(=O)C;C=C(C)C IMPPAT3_PHYID003955 CID_7714 Gamma-undecalactone γ-undecalactone CID_7714 CHEMBL195827 CHEBI:89362 QB1T0AG2YL SCHEMBL113498 MolPort-001-783-108 CCCCCCCC1CCC(=O)O1 CCCCCCCCCCC=O)O5 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 PHXATPHONSXBIL-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID003956 CID_54299705 Eugenyl valerate eugenyl valerate CID_54299705 CHEMBL4175181 ZINC000121563503 SCHEMBL11613528 CCCCC(=O)Oc1ccc(cc1OC)CC=C CCCCC=O)Occcccc6OC))))CC=C InChI=1S/C15H20O3/c1-4-6-8-15(16)18-13-10-9-12(7-5-2)11-14(13)17-3/h5,9-11H,2,4,6-8H2,1,3H3 SDIIJSQTFOIQRD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;cOC;C=CC IMPPAT3_PHYID003957 CID_3085213 Eugenyl isovalerate eugenyl isovalerate CID_3085213 ZINC000014589803 FBC808249X SCHEMBL891511 MolPort-006-132-219 C=CCc1ccc(c(c1)OC)OC(=O)CC(C)C C=CCcccccc6)OC)))OC=O)CCC)C InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3 PLUVLWUSXQCTNH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cOC(C)=O IMPPAT3_PHYID003958 CID_346868 Cyclohexaneethanol, beta,4-dimethyl-, cis- artemisol CID_346868 SCHEMBL1270592 OCC(C1CCC(CC1)C)C OCCCCCCCC6))C)))))C InChI=1S/C10H20O/c1-8-3-5-10(6-4-8)9(2)7-11/h8-11H,3-7H2,1-2H3 GOKHLKYATMBASR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID003959 CID_6439716 Capillartemisin B capillartemisin b CID_6439716 CHEBI:81343 OC/C(=C\Cc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)/C OC/C=C\Cccc/C=C/C=O)O))))ccc6O))CC=CC)C)))))))))))/C InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5- HEFPIIHDRLNTDN-ZCVOOGJLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C(\C)C;c/C=C/C(=O)O;cO;CC=C(C)C IMPPAT3_PHYID003960 CID_5318869 Kumatakenin 4,5-dihydroxy-3,7-dimethoxyflavone|kumatakenin|Kumatakenin CID_5318869 CHEMBL349724 ZINC000005732364 5FAQ11412T SCHEMBL3351483 MolPort-001-740-355 COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O COccoccc6=O))cO)ccc6)OC))))))))cccccc6))O InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 BJBUTJQYZDYRMJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID003961 CID_31161 Pedalitin pedalitin|3',4',5,7,-tetrahydroxy-6-methoxy flavone=pedalitin|3',4',5,7,-tetrahydroxy-6-methoxy flavone=pedalitin|Pedalitin|pedalitin(5,7,3,4-tetrahydroxy-6-methoxy flavone) CID_31161 CHEMBL476314 CHEBI:7947 ZINC000000898959 SCHEMBL6240689 MolPort-039-338-424 COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O COcccoccc=O)c6cc%10O))O)))))cccccc6)O))O InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 QWUHUBDKQQPMQG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID003962 CID_46226658 4,9-dimethoxy-6H-[1,3]dioxolo[4,5-g]chromen-6-one sabandin CID_46226658 CHEMBL611219 COc1c2OCOc2c(c2c1ccc(=O)o2)OC COccOCOc5ccc9ccc=O)o6))))))OC InChI=1S/C12H10O6/c1-14-8-6-3-4-7(13)18-9(6)10(15-2)12-11(8)16-5-17-12/h3-4H,5H2,1-2H3 LDCAQGBKMDSYGC-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3OCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCO3 cOC;c1cOCO1;c=O;coc IMPPAT3_PHYID003963 CID_13895563 8-Desoxycumambrin b 8-desoxycumambrin b CID_13895563 CC1=CC[C@@H]2[C@H]1[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O CC=CC[C@@H][C@H]5[C@@H]OC=O)C=C)[C@@H]5CC[C@@]%10C)O InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4,10-13,17H,2,5-7H2,1,3H3/t10-,11+,12-,13+,15+/m0/s1 OFLYCXXPHVLOQG-GGAZOKNXSA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCCC1CC=CC12 CC=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID003964 CID_14355826 Ludartin ludartin CID_14355826 CHEMBL1097764 CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C CC=CC[C@@H][C@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))O3)C InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1 QXJYIGSXUBOSID-JZEMPJKHSA-N CC1CC2C(CCCC3CC4CC4C32)C1C CC1C(O)OC2C1CCCC1CC3OC3C12 C=C1C(=O)OC2C1CCC=C1CC3OC3C12 CC(=C(C)C)C;C[C@H]1O[C@@]1(C)C;C=C1CCOC1=O IMPPAT3_PHYID003965 CID_22082179 Isobornyl 2-methylbutyrate isobornyl-2-methyl butyrate|isobornyl-2-methylbutanoate|isobornyl2-methylbutyrate CID_22082179 SCHEMBL786210 CCC(C(=O)OC1CC2C(C1(C)CC2)(C)C)C CCCC=O)OCCCCC5C)CC5)))C)C)))))))C InChI=1S/C15H26O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3 CEVCMCWHMHJEQS-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID003966 CID_7351 Isobutyl isobutyrate isobutyl isobutyrate|isobutyl isobutyrate|iso-butyl iso-butyrate|isobutyl isobutanoate|Isobutyl isobutyrate CID_7351 CHEMBL3188433 ZINC000000391110 Y495J99R5D SCHEMBL41548 CC(COC(=O)C(C)C)C CCCOC=O)CC)C)))))C InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 RXGUIWHIADMCFC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID003967 CID_107 3-Phenylpropionic acid hydrocinnamic acid|3-phenylpropanoic acid|3-phenylpropionic acid CID_107 CHEMBL851 CHEBI:28631 ZINC000000154564 5Q445IN5CU SCHEMBL3419 MolPort-000-860-904 OC(=O)CCc1ccccc1 OC=O)CCcccccc6 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) XMIIGOLPHOKFCH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O IMPPAT3_PHYID003968 CID_14079 2-Acetylpyrrole 2-acetyl-pyrrole|2-acetylpyrrole|2-acetylpyrrole|2-acet ylpyrrole|2-acetyl pyrrole|pyrrole, 2-acetyl|2-acetyl pyrole CID_14079 CHEMBL1414126 CHEBI:59981 ZINC000000153027 9K28W7PM6N SCHEMBL150349 MolPort-000-141-759 CC(=O)c1ccc[nH]1 CC=O)cccc[nH]5 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 IGJQUJNPMOYEJY-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cC(C)=O;c[nH]c IMPPAT3_PHYID003969 CID_5280462 Vomifoliol (+)-vomifoliol|blumenol a|vomifoliol|vomifoliol|Vomifoliol|vomifoliol (or) blumenol a CID_5280462 CHEMBL463088 CHEBI:49164 ZINC000004095719 P86438KC5J SCHEMBL1243896 MolPort-003-804-175 C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O C[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))O InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 KPQMCAKZRXOZLB-KOIHBYQTSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C/C=C/C;CO;CC(=O)C=C(C)C IMPPAT3_PHYID003970 CID_20534 2-Butylfuran 2-n -butyl furan|2-n-butyl furan|2-butylfuran CID_20534 CHEBI:89750 ZINC000002037803 81JV9ZYK0D SCHEMBL256700 MolPort-001-767-623 CCCCc1ccco1 CCCCcccco5 InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 NWZIYQNUCXUJJJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID003971 CID_29838 2-Octen-4-one, 2-methyl- 2-methyl-2-octen-4-one CID_29838 SCHEMBL3635304 CCCCC(=O)C=C(C)C CCCCC=O)C=CC)C InChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3 XKTQVJODAZKGGU-UHFFFAOYSA-N CC(=O)C=C(C)C IMPPAT3_PHYID003972 CID_21263742 4,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde 2,2,4-trimethylcyclohexene-carboxaldehyde CID_21263742 SCHEMBL7027026 O=CC1=CCC(CC1(C)C)C O=CC=CCCCC6C)C)))C InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h5,7-8H,4,6H2,1-3H3 PWFBZZTXVTYUMA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C=O)C IMPPAT3_PHYID003973 CID_90472998 Filifolide A filifolide a CID_90472998 O=C1O[C@H]2C[C@@H]1C(C)(C)C=C2C O=CO[C@H]C[C@@H]5CC)C)C=C6C InChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m0/s1 JHKNAYGQYUKKDQ-YUMQZZPRSA-N CC1CC2CCCC1C2 OC1OC2CCCC1C2 O=C1OC2C=CCC1C2 COC(=O)C;CC=C(C)C IMPPAT3_PHYID003974 CID_6781 Diethyl phthalate diethyl phthalate|diethyl phthalate.|diethyl phthalate*|diethylphthalate|ethyl phthalate CID_6781 CHEMBL388558 CHEBI:34698 ZINC000000001287 UF064M00AF SCHEMBL22296 MolPort-003-905-624 CCOC(=O)c1ccccc1C(=O)OCC CCOC=O)cccccc6C=O)OCC InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 FLKPEMZONWLCSK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID003975 CID_7043 1,2-Dimethoxybenzene 1,2-dimethoxy-benzene|veratrole|1,2-dimethoxybenzene|veratrole|Veratrole|1,2-dimethoxybenzene (veratrole)|veratrol|1,2-Dimethoxybenzene CID_7043 CHEMBL1668603 CHEBI:59114 ZINC000000388251 61WJZ2Q41I SCHEMBL105872 MolPort-001-768-564 COc1ccccc1OC COcccccc6OC InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 ABDKAPXRBAPSQN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID003976 CID_15690922 Italicene italicene|Italicene CID_15690922 CC1=CC2C3(CC1)C(C)CCC3C2(C)C CC=CCCCC6))CC)CCC5C7C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3 BWAXOYJGXIEEOE-UHFFFAOYSA-N C1CCC23CCCC2CC3C1 C1CCC23CCCC2CC3C1 C1=CC2CC3CCCC23CC1 CC=C(C)C IMPPAT3_PHYID003977 CID_527191 Zizanal zizanal|zizanal|Zizanal|zizanal CID_527191 SCHEMBL18102157 O=CC1CCC2C31CCC(C3)C(C2=C)(C)C O=CCCCCC5CCCC5)CC7=C))C)C InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3 ONCLDGVLVUPPIN-UHFFFAOYSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 CC=O;C=C(C)C IMPPAT3_PHYID003978 CID_22646 Carnegine carnegine CID_22646 EOW70A27WK SCHEMBL1760713 COc1cc2c(cc1OC)CCN(C2C)C COcccccc6OC))))CCNC6C))C InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3 HRSIPKSSEVRSPG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cOC;CN(C)C IMPPAT3_PHYID003979 CID_12760135 9,19-Cyclolanostan-3beta-ol Cyclolanostan,9,19-3beta-ol CID_12760135 ZINC000034962054 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24-,25+,27-,28+,29-,30+/m1/s1 YABASAWVVRQMEU-NYILHPJXSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO IMPPAT3_PHYID003980 CID_101729 Cyclolaudenol cyclolaudenol|cyclolaudenol|Cyclolaudenol CID_101729 CHEMBL376381 CHEBI:142990 ZINC000006036473 37A519WW2T SCHEMBL679913 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 IXHACUTUTOCSJE-HWTFXIFRSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID003981 CID_101306728 Cycloneolitsol cycloneolitsol|Cycloneolitsol CID_101306728 ZINC000095910277 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(C(=C)C)(C)C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))CCCC=C)C))C)C InChI=1S/C32H54O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-26,33H,1,10-20H2,2-9H3/t22-,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1 WWZTVIKABWJXIY-DAGDMFNQSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID003982 CID_101321348 Polypodinol B polypodinol b|Polypodinol B CID_101321348 O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=CC[C@@]3([C@]([C@@H]12)(C)CC[C@]1([C@H]3CC[C@@H]1C(C)C)C)C)C O[C@H]C[C@H]CC)C)CCC[C@@]6C=CC[C@@][C@][C@@H]%146)C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))C InChI=1S/C30H50O/c1-19(2)20-10-11-23-28(20,6)16-17-30(8)25-21(12-15-29(23,30)7)27(5)14-9-13-26(3,4)24(27)18-22(25)31/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23-,24+,25-,27-,28-,29+,30-/m1/s1 OBNZRBHOWIFSNY-KYPSJIOUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID003983 CID_11453141 Dryocrassol dryocrassol CID_11453141 ZINC000070455207 OC[C@H]([C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C OC[C@H][C@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 JUVRJUWZCPMWHK-REQPWYKOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID003984 CID_6449829 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 2-geranyl-3,4,2',4'-tetrahydroxy-dihydrochalcone CID_6449829 CHEMBL523392 CHEBI:176022 C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)ccc(c1O)O)/CCC=C(C)C C/C=C\CccCCC=O)cccccc6O)))O))))))))cccc6O))O))))))))/CCC=CC)C InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+ FVNFXIPJDHVJGE-REZTVBANSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 C/C=C(\C)C;cC(C)=O;cO;CC=C(C)C IMPPAT3_PHYID003985 CID_15725888 Artomunoxanthentrione artomunoxanthentrione CID_15725888 ZINC000013373225 COC1=CC(=O)c2c(C1=O)c(cc1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C(=C)C COC=CC=O)ccC6=O))cccc6occC=CCOc6ccc%10c%14=O)))O)))))C)C))))))))))C=C)C InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3 HYOUKKTWDGSFHB-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1C(C)C3CCC4CCCCC4C3CC12 OC1CCC(O)C2C1CCC1C(O)C3CCC4OCCCC4C3OC12 O=C1C=CC(=O)c2c1ccc1c(=O)c3ccc4c(c3oc21)C=CCO4 COC1=CC(=O)ccC1=O;coc;cC=CC;cOC;c=O;cO;cC(=C)C IMPPAT3_PHYID003986 CID_15725887 Artomunoxanthone artomunoxanthone CID_15725887 COc1cc(O)c2-c3oc4c5C=CC(Oc5cc(c4c(=O)c3CC(c2c1O)C(=C)C)O)(C)C COcccO)c-coccC=CCOc6ccc%10c=O)c%14CCc%18c%22O)))C=C)C)))))))O)))))C)C InChI=1S/C26H24O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-7,9-10,13,27-28,30H,1,8H2,2-5H3 JBNMCXJOVKMBOP-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 OC1C2CCC3CCCCC3C2OC2C3CCCOC3CCC12 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1CC2 cOC;cO;coc;cC=CC;c=O;C=C(C)C IMPPAT3_PHYID003987 CID_5481962 Artonin E artonin e CID_5481962 CHEMBL463106 SCHEMBL4929818 CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1cc(O)c(cc1O)O)C CC=CCccoccc6=O))cO)ccc6C=CCO6)C)C)))))))))))cccO)ccc6O)))O)))))))))C InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3 HDHRTQZSBFUBMJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 CC=C(C)C;coc;c=O;cO;cC=CC;cOC IMPPAT3_PHYID003988 CID_14680593 artonin F artonin f CID_14680593 CHEBI:175847 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(-c3c(O)cc(c4c3C(C1)C(C)(C)O4)O)o2)C CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc-ccO)cccc6CC%10)CC)C)O5)))))O)))))o6)))))))))))))))C InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3 GKWNQOINHKVKOT-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C1CC1CCC3CCCC2C31 OC1C2CCC3OCCCC3C2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1cccc3c1C(CO3)C2 cOC;cO;coc;CC=C(C)C;cC=CC;c=O IMPPAT3_PHYID003989 CID_5316261 cudraflavone A cudraflavone a|Cudraflavone A|isocyclomorusin CID_5316261 CHEMBL230558 CHEBI:176046 CC(=CC1Oc2cc(O)ccc2-c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O))C=CCO6)C)C)))))))))))))))))))))C InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3 UEENYRGPBCHSLB-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 OC1C2CC3CCCOC3CC2OC2C3CCCCC3OCC12 O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1OC2 CC=C(C)C;cOC;cO;c=O;coc;cC=CC IMPPAT3_PHYID003990 CID_10342859 Cycloartobiloxanthone cycloartobiloxanthone|Cycloartobiloxanthone CID_10342859 CHEMBL516519 CHEBI:169869 Oc1cc(O)c2c3c1-c1oc4c5C=CC(Oc5cc(c4c(=O)c1CC3C(O2)(C)C)O)(C)C OcccO)ccc6-coccC=CCOc6ccc%10c=O)c%14CC%18CO%21)C)C)))))))O)))))C)C InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3 OCZFLOUWXXGBPC-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C1CC1CCC3CCCC2C31 OC1C2CCC3OCCCC3C2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1cccc3c1C(CO3)C2 cO;coc;cC=CC;cOC;c=O IMPPAT3_PHYID003991 CID_10456312 Cycloartomunin cycloartomunin|Cycloartomunin CID_10456312 COc1cc2OC(C=C(C)C)c3c(-c2cc1O)oc1c(c3=O)c(O)cc2c1C=CC(O2)(C)C COcccOCC=CC)C)))cc-c6cc%10O))))occc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3 WQSBCGFYYIWXHK-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 OC1C2CCC3OCCCC3C2OC2C3CCCCC3OCC12 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1OC2 cOC;CC=C(C)C;cO;coc;c=O;cC=CC IMPPAT3_PHYID003992 CID_14841185 Cycloartomunoxanthone cycloartomunoxanthone|Cycloartomunoxanthone CID_14841185 CHEBI:172684 COc1cc(O)c2-c3oc4c5C=CC(Oc5cc(c4c(=O)c3CC3c2c1OC3(C)C)O)(C)C COcccO)c-coccC=CCOc6ccc%10c=O)c%14CCc%18c%22OC5C)C))))))))))O)))))C)C InChI=1S/C26H24O7/c1-25(2)7-6-11-16(32-25)9-15(28)20-21(29)12-8-13-18-19(23(12)31-22(11)20)14(27)10-17(30-5)24(18)33-26(13,3)4/h6-7,9-10,13,27-28H,8H2,1-5H3 HKEMUQOOVFTSNA-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C1CC1CCC3CCCC2C31 OC1C2CCC3OCCCC3C2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1cccc3c1C(CO3)C2 cOC;cO;coc;cC=CC;c=O IMPPAT3_PHYID003993 CID_10072454 Dihydrocycloartomunin dihydrocycloartomunin CID_10072454 CHEBI:171744 COc1cc(O)c2c(c1CC=C(C)C)oc1-c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O COcccO)ccc6CC=CC)C)))))oc-cccO)ccc6OCc%10c%14=O)))C=CC)C)))))))O InChI=1S/C26H26O7/c1-12(2)6-7-14-19(31-5)11-18(29)22-24(30)23-21(8-13(3)4)32-20-10-17(28)16(27)9-15(20)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 FIYIGIGIGDUJQB-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cO;cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID003994 CID_5281670 Morin morin|Morin|morin (3,5,7,2'-4'pentahydroxyflavone) CID_5281670 CHEMBL28626 CHEBI:75092 ZINC000003881558 8NFQ3F76WR SCHEMBL19984 MolPort-001-742-584 Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O Occcccc6)O))cocccO)ccc6c=O)c%10O))))O InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H YXOLAZRVSSWPPT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID003995 CID_5481970 Norartocarpetin norartocarpetin|noartocarpetin|nartocarpetin (5,7,2',4'-tetrahydroxyflavone) CID_5481970 CHEMBL463145 CHEBI:174716 SCHEMBL1546435 Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc(cc2O)O Occcccc6)O))ccc=O)cco6)cccc6O)))O InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H ZSYPIPFQOQGYHH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID003996 CID_5458461 Artocarpin artocarpin|artocarpin CID_5458461 CHEMBL72617 CHEBI:65439 ZINC000001763468 SCHEMBL374230 MolPort-039-052-630 COc1cc2oc(c3ccc(cc3O)O)c(c(=O)c2c(c1/C=C/C(C)C)O)CC=C(C)C COcccoccccccc6O)))O)))))cc=O)c6cc%10/C=C/CC)C)))))O))))CC=CC)C InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ KRGDFVQWQJIMEK-RMKNXTFCSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O;c/C=C/C;CC=C(C)C IMPPAT3_PHYID003997 CID_5458462 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one cycloartocarpin CID_5458462 CHEMBL525350 CHEBI:172674 COc1cc2oc3-c4ccc(cc4OC(c3c(=O)c2c(c1/C=C/C(C)C)O)C=C(C)C)O COcccoc-cccccc6OCc%10c=O)c%14cc%18/C=C/CC)C)))))O)))))C=CC)C)))))))O InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ FWIXOUMETCCFPO-SOFGYWHQSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cOC;coc;c=O;c/C=C/C;cO;CC=C(C)C IMPPAT3_PHYID003998 CID_5316260 Isocyclomulberrin isocyclomulberrin CID_5316260 CHEMBL485976 CC(=CC1Oc2cc(O)ccc2-c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)C CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O))CC=CC)C)))))O)))))))))))))))))C InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3 PWHGUSAQRRPLSJ-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 CC=C(C)C;cOC;cO;c=O;coc IMPPAT3_PHYID003999 CID_44258301 Cycloaltilisin cycloaltilisin CID_44258301 CHEBI:176143 COc1cc2OC(C=C(C)C)c3c(-c2cc1O)oc1c(c3=O)c(O)cc(c1CC=C(C)C)O COcccOCC=CC)C)))cc-c6cc%10O))))occc6=O))cO)ccc6CC=CC)C)))))O InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 RVJOJRVPGYKMQS-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cO;cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID004000 CID_5481969 Cyclomorusin cyclomorusin|cyclomulberrochromene|Cyclomorusin|Cyclomulberrochromene CID_5481969 CHEMBL1770313 CHEBI:132868 MolPort-039-052-727 CC(=CC1Oc2cc(O)ccc2-c2c1c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C)C CC=CCOcccO)ccc6-cc%10c=O)cco6)cC=CCOc6cc%10O)))))C)C)))))))))))))))))))C InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3 GDQXJMLXEYSICD-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 OC1C2CCC3OCCCC3C2OC2C3CCCCC3OCC12 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1OC2 CC=C(C)C;cOC;cO;c=O;coc;cC=CC IMPPAT3_PHYID004001 CID_11742872 Cyclomulberrin cyclomulberrin|Cyclomulberrin CID_11742872 CHEMBL4168522 CHEBI:132869 MolPort-039-338-701 CC(=CCc1c(O)cc(c2c1oc1-c3ccc(cc3OC(c1c2=O)C=C(C)C)O)O)C CC=CCccO)cccc6oc-cccccc6OCc%10c%14=O)))C=CC)C)))))))O)))))))))O)))))))C InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3 SYFDWXWLRGHYAJ-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 CC=C(C)C;cO;coc;cOC;c=O IMPPAT3_PHYID004002 CID_6453452 Engeletin engeletin|Engeletin|engeletin CID_6453452 ZINC000033830716 SCHEMBL5575048 MolPort-001-740-538 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1 VQUPQWGKORWZII-WDPYGAQVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 cO;cOC;cC(=O)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID004003 CID_10095293 Dihydroisocycloartomunin dihydroisocycloartomunin CID_10095293 CHEBI:176142 SCHEMBL6700514 COc1cc2-c3oc4c(CC=C(C)C)c(O)cc(c4c(=O)c3C(Oc2cc1O)C=C(C)C)O COccc-coccCC=CC)C))))cO)ccc6c=O)c%10COc%14cc%18O)))))C=CC)C)))))))O InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-17(28)20(31-5)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 JFHXTPDDKBBGNW-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cO;cOC;coc;CC=C(C)C;c=O IMPPAT3_PHYID004004 CID_10315987 Cyclocommunol cyclocommunol|Cyclocommunol CID_10315987 CHEMBL4164003 CHEBI:175506 SCHEMBL7694675 MolPort-039-141-868 CC(=CC1Oc2cc(O)ccc2-c2c1c(=O)c1c(o2)cc(cc1O)O)C CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O)))O)))))))))))))))))C InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3 VHNPAPHWKVLGHG-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 CC=C(C)C;cOC;cO;c=O;coc IMPPAT3_PHYID004005 CID_90472917 Chaplashin chaplashin CID_90472917 COc1cc2oc3-c4ccc(cc4OC(Cc3c(=O)c2c(c1/C=C/C(C)C)O)C(O)(C)C)O COcccoc-cccccc6OCCc%11c=O)c%15cc%19/C=C/CC)C)))))O))))))CO)C)C))))))O InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+ PEZAKJUGIDWOSG-SOFGYWHQSA-N CC1C2CCCCC2CC2C3CCCCC3CCCC12 OC1C2CCCCC2OC2C3CCCCC3OCCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OCC2 cO;cOC;coc;c=O;c/C=C/C;CO IMPPAT3_PHYID004006 CID_518616 9,19-Cyclolanost-24-en-3-ol, acetate, (3beta)- cycloartenyl acetate|Cycloartenol-3-acetate|cycloartenyl acetate|Cycloartenyl acetate CID_518616 SCHEMBL8283291 CC(=CCCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)OC(=O)C)C)C)C CC=CCCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))OC=O)C)))))))))))))))C)))))C)))))C InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3 PQNTWKDHNSWVPU-UHFFFAOYSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC=C(C)C;COC(C)=O IMPPAT3_PHYID004007 CID_101286232 Isocycloartenol isocycloartenol|Isocycloartenol CID_101286232 ZINC000006442965 CC(=C)CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C CC=C)CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h21-25,31H,1,8-19H2,2-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 HVXLSFNCWWWDPA-YBXTVTTCSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID004008 CID_12305360 Cycloartenone artostenone|cycloartenone|cycloartenone|cycloartenone|Cycloartenone|cycloartinone|cycloartinone CID_12305360 CHEMBL226084 ZINC000028646884 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1 NAJCQAAOHKVCES-ZZOQNIIDSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID004009 CID_5281717 Oxyresveratrol oxyresveratol|oxyresveratrol|Oxyresveratrol|oxyresveratol CID_5281717 CHEMBL43065 CHEBI:7870 ZINC000000899161 6V071CP5CR SCHEMBL501690 MolPort-001-741-218 Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O Occcccc6)O))/C=C/cccO)ccc6)O InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ PDHAOJSHSJQANO-OWOJBTEDSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID004010 CID_399491 Artocarpesin artocarpesin|artocarpesine|artocarpesin CID_399491 CHEMBL1915458 CHEBI:175537 ZINC000001658458 CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)C CC=CCccO)cccc6O))c=O)cco6)cccccc6O)))O)))))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3 YWUVFGZTDLJVCR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID004011 CID_15224382 Cycloartocarpesin cycloartocarpesin|cycloartocarpesin CID_15224382 CHEMBL221908 CHEBI:175502 ZINC000013414436 Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C Occcccc6)O))ccc=O)cco6)cccc6O))C=CCO6)C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3 LXEJWVDCRDILQQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID004012 CID_15298902 Artocarpanone artocarpanone|artocarpanone CID_15298902 CHEMBL467194 ZINC000014728065 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1O)O COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6O)))O InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 FQGBGNHGEUOZIW-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID004013 CID_12308618 Artocarpetin artocarpetin CID_12308618 CHEMBL460552 SCHEMBL676337 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1O)O COcccO)ccc6)occc6=O)))cccccc6O)))O InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-7,17-19H,1H3 VOCATNAJXJSCLN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID004014 CID_24850643 Artocarpin dimethyl ether artocarpin dimethyl ether CID_24850643 ZINC000142647287 COc1cc2oc(c3ccc(cc3OC)OC)c(c(=O)c2c(c1/C=C/C(C)C)O)CC=C(C)C COcccoccccccc6OC))))OC))))))cc=O)c6cc%10/C=C/CC)C)))))O))))CC=CC)C InChI=1S/C28H32O6/c1-16(2)8-11-19-23(33-7)15-24-25(26(19)29)27(30)21(12-9-17(3)4)28(34-24)20-13-10-18(31-5)14-22(20)32-6/h8-11,13-16,29H,12H2,1-7H3/b11-8+ FLXAQKUNYPFZHL-DHZHZOJOSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;c/C=C/C;cO;CC=C(C)C IMPPAT3_PHYID004015 CID_44257130 Cyanomaclurin cyanomaclurin|cyanomaclurin|Cyanomaclurin CID_44257130 Oc1ccc2c(c1)O[C@@H]1C([C@@H]2Oc2c1c(O)cc(c2)O)O Occcccc6)O[C@@H]C[C@@H]6Occ6cO)ccc6)O))))))))O InChI=1S/C15H12O6/c16-6-1-2-8-10(4-6)20-15-12-9(18)3-7(17)5-11(12)21-14(8)13(15)19/h1-5,13-19H/t13?,14-,15+/m1/s1 WOXYXFWUFXHROX-DMJDIKPUSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCC2C(C1)OC1CC2OC2CCCCC21 c1ccc2c(c1)OC1CC2Oc2ccccc21 cO;cOC;CO IMPPAT3_PHYID004016 CID_362637 2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one dihydromorin CID_362637 CHEMBL465073 SCHEMBL10174295 Oc1ccc(c(c1)O)C1Oc2cc(O)cc(c2C(=O)C1O)O Occcccc6)O))COcccO)ccc6C=O)C%10O))))O InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H QIWOFDHUQPJCJF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID004017 CID_44258300 Isoartocarpin isoartocarpin|Isoartocarpin CID_44258300 COc1cc2oc3-c4ccc(cc4OC(c3c(=O)c2c(c1CC=C(C)C)O)C=C(C)C)O COcccoc-cccccc6OCc%10c=O)c%14cc%18CC=CC)C)))))O)))))C=CC)C)))))))O InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-7,9-12,20,27-28H,8H2,1-5H3 CTAPCZWGIAZCKE-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cOC;coc;c=O;CC=C(C)C;cO IMPPAT3_PHYID004018 CID_90473423 (2S)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one artoflavanone CID_90473423 ZINC000014648306 COc1cc2O[C@@H](CC(=O)c2c(c1CC=C(C)C)O)c1cc(OC)c(c(c1)OC)OC COcccO[C@@H]CC=O)c6cc%10CC=CC)C)))))O)))))cccOC))ccc6)OC)))OC InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3/t17-/m0/s1 ZRRIYQXQQBEZOK-KRWDZBQOSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID004019 CID_129824367 9-Hydroxytridecyl docosanoate 9-hydroxy-tridecyl docosanoate|9-hydroxytridecyl docosanoate CID_129824367 CHEBI:171736 CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCC))))O InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3 SOELRCQALJYJGU-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID004020 CID_14557102 artonin A artonin a CID_14557102 CHEMBL516550 CHEBI:175845 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O)O)C CC=CCccOCC)C)C=Cc6ccc%10oc-ccO)cccc6CCc%10c%14=O))))CO5)C)C)))))O)))))))))O)))))))))))C InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 CYONWSIQFYQFOS-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C1CC1CCC3CCCC2C31 OC1C2CC3CCCOC3CC2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1cccc3c1C(CO3)C2 CC=C(C)C;cO;cOC;cC=CC;coc;c=O IMPPAT3_PHYID004021 CID_11964501 Artonin B artonin b CID_11964501 CHEMBL462877 CHEBI:175846 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3c(O)cc(c(c3C(Cc1c2=O)C(=C)C)O)O)O)C CC=CCccOCC)C)C=Cc6ccc%10oc-ccO)cccc6CCc%10c%14=O))))C=C)C))))O))O)))))))))O)))))))))))C InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3 IGNKZOMBJGAKHN-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 OC1C2CC3CCCOC3CC2OC2C3CCCCC3CCC12 O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1CC2 cO;CC=C(C)C;cOC;cC=CC;coc;c=O;C=C(C)C IMPPAT3_PHYID004022 CID_14681572 (E)-1-[3-[(1S,5S,6R)-6-[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one artonin c CID_14681572 ZINC000150353391 CC(/C=C/c1c(O)ccc(c1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C CC/C=C/ccO)cccc6O))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))))))))))C InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+/t29-,30+,36-/m1/s1 JMWCPXJWKKIWQK-WAPLGSCZSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 c/C=C/C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID004023 CID_14681574 (E)-3-(2,4-dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one artonin d CID_14681574 ZINC000230084166 CC1=C[C@H](c2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C CC=C[C@H]ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))[C@@H][C@H]C6)cccccc6O)))O))))))C=O)cccccc6O))C=CCO6)C)C InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+/t28-,29+,35-/m1/s1 JIQSDJNLGMFGDV-LIKPGJMYSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCC3CCCCC3C2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCC3OCCCC3C2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccc3c(c2)C=CCO3)c1 cO;cC(C)=O;CC(=CC)C;c/C=C/C(c)=O;cOC;cC=CC IMPPAT3_PHYID004024 CID_44258663 Artonin J artonin j CID_44258663 CHEMBL4165611 CHEBI:169875 CC(=CCc1c(O)c2-c3oc4cc(O)cc(c4c(=O)c3CC3c2c(c1O)OC3(C)C)O)C CC=CCccO)c-cocccO)ccc6c=O)c%10CCc%14cc%18O))OC5C)C))))))))))O)))))))))))))C InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3 WQIPFMCXBWXUAV-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 CC=C(C)C;cO;coc;c=O;cOC IMPPAT3_PHYID004025 CID_15340661 Artonin K artonin k CID_15340661 CHEBI:175885 COc1cc(O)c2c(c1)oc1-c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O COcccO)ccc6)oc-ccO)cccc6CCc%10c%14=O))))CO5)C)C)))))O InChI=1S/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3 NMKFZSNRHNHWLX-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 cOC;cO;coc;c=O IMPPAT3_PHYID004026 CID_44258662 Artonin L artonin l CID_44258662 CHEBI:175165 COc1cc(O)c2c3c1-c1oc4cc(OC)cc(c4c(=O)c1CC3C(O2)(C)C)O COcccO)ccc6-cocccOC))ccc6c=O)c%10CC%14CO%17)C)C)))))))O InChI=1S/C22H20O7/c1-22(2)11-7-10-19(25)17-12(23)5-9(26-3)6-15(17)28-20(10)18-14(27-4)8-13(24)21(29-22)16(11)18/h5-6,8,11,23-24H,7H2,1-4H3 LDQNIBPJKBVZEF-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 cOC;cO;coc;c=O IMPPAT3_PHYID004027 CID_44258302 cycloartocarpin A cycloartocarpin a|Cycloartocarpin A CID_44258302 CHEMBL463093 COc1ccc2-c3oc4cc(O)c(c(c4c(=O)c3C(Oc2c1)C=C(C)C)O)/C=C/C(C)C COcccc-cocccO)ccc6c=O)c%10COc%14c%18)))C=CC)C)))))))O))/C=C/CC)C InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ FUOITKFXHPXSCA-SOFGYWHQSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3OCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OC2 cOC;coc;cO;c=O;CC=C(C)C;c/C=C/C IMPPAT3_PHYID004028 CID_5316250 Cycloheterophyllin cycloheterophyllin|cycloheterophyllin|Cycloheterophyllin CID_5316250 CHEMBL461820 CHEBI:175844 MolPort-035-706-553 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C CC=CCccOCC)C)C=Cc6ccc%10oc-cccO)ccc6OCc%10c%14=O)))C=CC)C)))))))O)))))))))O)))))))))))C InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3 ZZPIXEJZTXAVCX-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 OC1C2CC3CCCOC3CC2OC2C3CCCCC3OCC12 O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1OC2 CC=C(C)C;cO;cOC;cC=CC;coc;c=O IMPPAT3_PHYID004029 CID_42608025 Heteroflavanone C heteroflavanone c CID_42608025 CHEBI:175311 COc1cc(OC)c(c(c1)OC)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O COcccOC))ccc6)OC)))CCC=O)ccO6)cCC=CC)C))))ccc6O)))O InChI=1S/C23H26O7/c1-12(2)6-7-14-15(24)10-16(25)21-17(26)11-20(30-23(14)21)22-18(28-4)8-13(27-3)9-19(22)29-5/h6,8-10,20,24-25H,7,11H2,1-5H3 LKUWYFZLCAUAGB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID004030 CID_14557105 Heterophyllin heterophyllin CID_14557105 CHEMBL461821 CHEBI:171988 ZINC000015273917 CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1cc(O)c(cc1O)O)C CC=CCccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccO)ccc6O)))O)))))))))C InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3 CBYLXVCMCVXUQQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 CC=C(C)C;cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID004031 CID_15227962 Heterophylol heterophylol CID_15227962 CHEBI:176014 COc1cc(OC)c(c2c1CC1c3ccc(cc3OC(C1C2)(C)C)O)CC=C(C)C COcccOC))ccc6CCcccccc6OCC%10C%14))C)C)))))O)))))))))CC=CC)C InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3 VDNFSSVVXBUKRX-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CC3C(COC4CCCCC43)CC2C1 c1ccc2c(c1)CC1COc3ccccc3C1C2 cOC;cO;CC=C(C)C IMPPAT3_PHYID004032 CID_146798 Procyanidin B3 procyanidin b-3|procyanidin b3|Procyanidin B3|Procyanidin B-3|Procyanidin dimer B3|procyanidin b 3 CID_146798 CHEMBL501490 CHEBI:75630 ZINC000042804873 2TC1A0KEAQ SCHEMBL677697 MolPort-003-959-148 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 XFZJEEAOWLFHDH-AVFWISQGSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID004033 CID_11176 Propyl isovalerate propyl-3-methylbutanoate|propyl 3-methylbutanoate|propyl isovalerate CID_11176 CHEBI:89725 ZINC000002034780 802KM69CKR SCHEMBL133737 CCCOC(=O)CC(C)C CCCOC=O)CCC)C InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 LSJMDWFAADPNAX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004034 CID_519786 Isopentyl isobutyrate isoamyl isobutyrate|3-methylbutyl 2-methylpropanoate|iso-amyl-isobutyrate*|(syn_iso-amyl iso-butyrate)|isopentyl isobutyrate|Isopentyl isobutyrate CID_519786 CHEBI:87537 ZINC000002515951 RF0ZT103EG SCHEMBL351059 MolPort-003-960-132 CC(CCOC(=O)C(C)C)C CCCCOC=O)CC)C))))))C InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 VFTGLSWXJMRZNB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004035 CID_522834 2-Acetyl-1-pyrroline 2-acetyl-1-pyrroline CID_522834 CHEBI:67125 ZINC000013305956 SCHEMBL329231 MolPort-002-345-707 CC(=O)C1=NCCC1 CC=O)C=NCCC5 InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 DQBQWWSFRPLIAX-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1=NCCC1 CN=C(C(C)=O)C IMPPAT3_PHYID004036 CID_7707 3-Phenylpropanal 3-phenylpropanal|3-phenylpropanal|3-phenylpropionaldehyde|hydrocinnamaldehyde|3-Phenylpropanal CID_7707 CHEMBL440161 CHEBI:39940 ZINC000001699889 LP1E86N30T SCHEMBL1335 MolPort-001-784-296 O=CCCc1ccccc1 O=CCCcccccc6 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 YGCZTXZTJXYWCO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID004037 CID_65413 3-(Methylthio)-1-hexanol 3-(methylthio)hexanol|3-(methylthio)hexan-1-ol CID_65413 CFU4A74TQT SCHEMBL112659 MolPort-003-929-644 CCCC(CCO)SC CCCCCCO)))SC InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 JSASXSHMJYRPCM-UHFFFAOYSA-N CO;CSC IMPPAT3_PHYID004038 CID_7193 Isopentyl benzoate 3-methyl-butyl-benzoate|isoamyl benzoate|3-methylbutyl benzoate|isoamyl benzoate*|isoamylbenzoate|isopentyl benzoate|Isopentyl benzoate CID_7193 CHEMBL2260711 ZINC000000394936 0AY72CK43K SCHEMBL132524 MolPort-001-797-448 CC(CCOC(=O)c1ccccc1)C CCCCOC=O)cccccc6))))))))))C InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 MLLAPOCBLWUFAP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID004039 CID_31234 3-Phenyl-1-propanol phenylpropyl-alcohol|3-phenylpropan-1-ol|benzenepropanol|phenylpropanol,3|hydrocinnamyl alcohol CID_31234 CHEMBL1606391 CHEBI:88817 ZINC000001747839 U04IC2765C SCHEMBL1922 MolPort-001-781-725 OCCCc1ccccc1 OCCCcccccc6 InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 VAJVDSVGBWFCLW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID004040 CID_44258672 Cyclointegrin cyclointegrin CID_44258672 CHEBI:175721 COc1cc(O)c2c(c1)oc1-c3ccc(cc3OC(CCc1c2=O)(C)C)O COcccO)ccc6)oc-cccccc6OCCCc%12c%16=O)))))C)C)))))O InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3 LRBWGBCDUCRXLG-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCCCC12 OC1C2CCCCC2OC2C3CCCCC3OCCCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OCCC2 cOC;cO;coc;c=O IMPPAT3_PHYID004041 CID_44258671 Oxyisocyclointegrin oxyisocyclointegrin CID_44258671 CHEBI:175892 COc1cc(O)c2c(c1)oc1-c3ccc(cc3OC(Cc1c2=O)C(O)(C)C)O COcccO)ccc6)oc-cccccc6OCCc%11c%15=O))))CO)C)C))))))O InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3 CLBXZXANZHXYLN-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCCC12 OC1C2CCCCC2OC2C3CCCCC3OCCC12 O=c1c2c(oc3ccccc13)-c1ccccc1OCC2 cOC;cO;coc;c=O;CO IMPPAT3_PHYID004042 CID_71437947 Isocycloheterophyllin isocycloheterophyllin CID_71437947 CHEBI:175843 ZINC000014559285 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(-c3cc(O)c(cc3OC(=C(C)C)C1)O)o2)C CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc-cccO)ccc6OC=CC)C))C%11)))))O)))))o6)))))))))))))))C InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3 PNKNNRLOQYRSCW-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3C4CCCCC4CCC3C(C)C2C1 CC1CC2C(O)C3CCC4OCCCC4C3OC2C2CCCCC2O1 C=C1Cc2c(oc3c4c(ccc3c2=O)OCC=C4)-c2ccccc2O1 CC=C(C)C;cO;coc;cOC;cC=CC;c=O;cOC(=C(C)C)C IMPPAT3_PHYID004043 CID_129681941 9,19-Cyclolanost-23-ene-3,25-diol 9,19-cyclolanost-23-ene-3,25-diol CID_129681941 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(C2(C)C)O)C)C/C=C/C(O)(C)C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@H][C@]6C7)CCCC6C)C))O)))))))))))))C)))))C/C=C/CO)C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22-,23+,24?,27-,28+,29-,30+/m1/s1 JSPGKOBNHWTKNT-HIEMMNDMSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C/C=C/C;CO IMPPAT3_PHYID004044 CID_24755478 (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid dipeptide CID_24755478 CHEMBL493316 ZINC000024974897 CNC(=O)N/C(=N/CCC[C@@H](C(=O)N([C@H](C(=O)O)Cc1ccccc1)C)NC(=O)C)/N CNC=O)N/C=N/CCC[C@@H]C=O)N[C@H]C=O)O))Ccccccc6))))))))C)))NC=O)C))))))))/N InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1 NXHZAKRRBAPHDQ-HOTGVXAUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/N=C(\N)NC(=O)NC;CN(C)C(C)=O;CC(=O)O;CC(=O)NC IMPPAT3_PHYID004045 CID_12302182 (-)-Butyrospermol butyrospermol|butyrospermol|Butyrospermol CID_12302182 6SF0L0FL42 CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1 DICCPNLDOZNSML-XGKJEQFASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID004046 CID_42608055 Heteroflavanone A heteroflavanone a CID_42608055 CHEBI:175619 COc1cc(OC)c(c(c1)OC)C1CC(=O)c2c(O1)cc(cc2O)OC COcccOC))ccc6)OC)))CCC=O)ccO6)cccc6O)))OC InChI=1S/C19H20O7/c1-22-10-5-12(20)18-13(21)9-17(26-16(18)8-10)19-14(24-3)6-11(23-2)7-15(19)25-4/h5-8,17,20H,9H2,1-4H3 JEXUYOSYJIRTIF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID004047 CID_42608026 Heteroflavanone B heteroflavanone b CID_42608026 CHEBI:169821 COc1cc(OC)cc(c1C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)OC)OC COcccOC))ccc6CCC=O)ccO6)cCC=CC)C))))ccc6O)))OC))))))))))OC InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3 CQHDMUSZBYPHBO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID004048 CID_22287906 Tridecyl behenate tridecyl docosanoate CID_22287906 ZINC000113363546 SCHEMBL236962 CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCC InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h3-34H2,1-2H3 VBCBSDJKFLGBIX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004049 CID_5481958 Mulberrin kuwanon c|mulberrin|norartocarpin|Kuwanon C|Mulberrin CID_5481958 CHEMBL518543 ZINC000014727558 SCHEMBL3680736 MolPort-001-741-195 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6CC=CC)C)))))O)))))))cccccc6O)))O)))))))))C InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 UWQYBLOHTQWSQD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID004050 CID_21672553 (16S)-11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one artobiloxanthone CID_21672553 ZINC000013373146 CC(=C)[C@@H]1Cc2c(-c3c1c(O)c(O)cc3O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C CC=C)[C@@H]Ccc-cc6cO)cO)cc6O)))))))occc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m0/s1 ZIYAGIMFLYOZDS-LBPRGKRZSA-N CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 OC1C2CCC3CCCCC3C2OC2C3CCCOC3CCC12 O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1CC2 C=C(C)C;cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID004051 CID_46887714 Artonin G artonin g CID_46887714 CHEMBL1097723 ZINC000049089551 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c2c(O)c(CC=C(C)C)c(c3c2c(c1)C(C)(C)O3)O)C CC=CCccO)cccc6O))c=O)cco6)ccO)cCC=CC)C))))ccc6cc%10)CC)C)O5)))))O)))))))))))))))C InChI=1S/C30H30O7/c1-13(2)7-9-15-19(31)12-20-22(24(15)32)26(34)17-11-18-21-23(28(17)36-20)25(33)16(10-8-14(3)4)27(35)29(21)37-30(18,5)6/h7-8,11-12,31-33,35H,9-10H2,1-6H3 CHTFQGYVORQVFN-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 O=c1c2ccccc2oc2c1cc1c3c(cccc32)OC1 CC=C(C)C;cOC;cO;c=O;coc IMPPAT3_PHYID004052 CID_21595104 Artonin H artonin h CID_21595104 ZINC000003783398 C/C(=C\Cc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1cc(O)c(cc1O)O)/CCC=C(C)C C/C=C\Cccoccc6=O))cO)ccc6)O))CC=CC)C)))))))))cccO)ccc6O)))O)))))))))/CCC=CC)C InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-20-29(36)27-26(15-23(32)19(28(27)35)11-9-17(3)4)37-30(20)21-13-24(33)25(34)14-22(21)31/h7,9-10,13-15,31-35H,6,8,11-12H2,1-5H3/b18-10+ UFYZFUATQKAITD-VCHYOVAHSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 C/C=C(\C)C;CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID004053 CID_44258661 Artonin M artonin m CID_44258661 CC(=CCCC1(C)Oc2c3C1Cc1c(-c3c(cc2O)O)oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C CC=CCCCC)OccC5Ccc-c6ccc%10O)))O)))occc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))))))C InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)17-11-16-26(34)24-21(13-20-15(25(24)33)8-10-29(3,4)36-20)35-27(16)23-18(31)12-19(32)28(37-30)22(17)23/h7-8,10,12-13,17,31-33H,6,9,11H2,1-5H3 AKJMHCXQYHWXIY-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C1CC1CCC3CCCC2C31 OC1C2CC3CCCOC3CC2OC2C1CC1COC3CCCC2C13 O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1cccc3c1C(CO3)C2 cC=CC;CC=C(C)C;cOC;cO;coc;c=O IMPPAT3_PHYID004054 CID_44258669 Artonin N artonin n CID_44258669 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(-c3c(O)c4C=CC(Oc4c(c3C(C1)C(=C)C)O)(C)C)o2)C CC=CCccO)cccc6O))c=O)cc-ccO)cC=CCOc6cc%10CC%14)C=C)C))))O))))C)C)))))))o6)))))))))))C InChI=1S/C30H30O7/c1-13(2)7-8-15-19(31)12-20-22(24(15)32)26(34)18-11-17(14(3)4)21-23(28(18)36-20)25(33)16-9-10-30(5,6)37-29(16)27(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3 GJUZSGIVJPSFRG-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CC4CCCCC4CC3CCC12 OC1C2CCCCC2OC2C3CC4CCCOC4CC3CCC12 O=c1c2c(oc3ccccc13)-c1cc3c(cc1CC2)OCC=C3 cO;CC=C(C)C;coc;c=O;cC=CC;cOC;C=C(C)C IMPPAT3_PHYID004055 CID_46887814 Artonin O artonin o CID_46887814 CC(=CCC1=C(O)C2=C(C(=O)C1=O)[C@H](Cc1c2oc2cc(O)c(c(c2c1=O)O)CC=C(C)C)C(=C)C)C CC=CCC=CO)C=CC=O)C6=O)))[C@H]Ccc6occcO)ccc6c%10=O)))O))CC=CC)C))))))))))))C=C)C)))))))))C InChI=1S/C30H30O7/c1-13(2)7-9-16-20(31)12-21-23(25(16)32)27(34)19-11-18(15(5)6)22-24(30(19)37-21)26(33)17(10-8-14(3)4)28(35)29(22)36/h7-8,12,18,31-33H,5,9-11H2,1-4,6H3/t18-/m1/s1 RITJEVMEGJQWAA-GOSISDBHSA-N CC1CCC2C(CCC3C(C)C4CCCCC4CC32)C1C OC1CCC2C(CCC3C(O)C4CCCCC4OC32)C1O O=C1C=CC2=C(CCc3c2oc2ccccc2c3=O)C1=O CC=C(C)C;cC1=C(C)C(=O)C(=O)C(C)=C1O;coc;cO;c=O;C=C(C)C IMPPAT3_PHYID004056 CID_44258658 Artonin P artonin p CID_44258658 CC(=C)C1Cc2c(=O)c3c(O)cc4c(c3oc2C23C1(O2)C(=O)C(=CC3=O)O)C=CC(O4)(C)C CC=C)CCcc=O)ccO)cccc6oc%10CC%14O3)C=O)C=CC6=O)))O))))))))C=CCO6)C)C InChI=1S/C25H20O8/c1-10(2)13-7-12-19(29)18-14(26)8-16-11(5-6-23(3,4)32-16)20(18)31-22(12)25-17(28)9-15(27)21(30)24(13,25)33-25/h5-6,8-9,13,26-27H,1,7H2,2-4H3 OKKNFQLWCBMTDX-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2C1CCC13CC21C(C)CCC3C OC1C2CCC3OCCCC3C2OC2C1CCC13OC21C(O)CCC3O O=C1C=CC(=O)C23OC12CCc1c3oc2c3c(ccc2c1=O)OCC=C3 C=C(C)C;c=O;cO;coc;cC12OC1(C)C(=O)C(O)=CC2=O;cC=CC;cOC IMPPAT3_PHYID004057 CID_10466989 batatasin III batatasin iii CID_10466989 CHEMBL450788 CHEBI:174263 ZINC000013340870 SCHEMBL11505373 MolPort-005-945-469 COc1cc(CCc2cccc(c2)O)cc(c1)O COcccCCcccccc6)O))))))))ccc6)O InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 VYQXIUVIYICVCM-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID004058 CID_102004681 Flavanthrin Flavanthrin CID_102004681 MolPort-044-754-171 COc1cc(O)c2-c3ccc(cc3CCc2c1c1c(O)cc(c2-c3c(CCc12)cc(cc3)OC)O)O COcccO)c-cccccc6CCc%10c%14ccO)ccc-ccCCc%106)))cccc6))OC)))))))O)))))))))))O InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3 DQWYLIVULYTBHC-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21 c1ccc2c(c1)CCc1c-2cccc1-c1cccc2c1CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID004059 CID_442702 7-Methoxy-9,10-dihydrophenanthrene-2,5-diol 47-dihydroxy-2-methoxy-910-dihydrophenanthrene|lusianthridin|Lusianthridin CID_442702 CHEMBL254187 CHEBI:28678 ZINC000000899126 SCHEMBL4743850 MolPort-005-945-468 COc1cc(O)c2-c3ccc(cc3CCc2c1)O COcccO)c-cccccc6CCc%10c%14))))))O InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3 RDKDIPDDUFMMMT-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID004060 CID_3083591 Bufotenidine bufotenidine CID_3083591 [O-]c1ccc2c(c1)c(CC[N+](C)(C)C)c[nH]2 [O-]cccccc6)cCC[N+]C)C)C))))c[nH]5 InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 HIYGARYIJIZXGW-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[O-];C[N+](C)(C)C;c[nH]c IMPPAT3_PHYID004061 CID_16184 5-Methoxy-N-methyltryptamine 5-methoxy-n-methyltryptamine CID_16184 CHEMBL58579 CHEBI:189635 ZINC000002039001 YBO217L5YV SCHEMBL1130014 CNCCc1c[nH]c2c1cc(OC)cc2 CNCCcc[nH]cc5ccOC))cc6 InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3 NFDDCRIHMZGWBP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC;cOC;c[nH]c IMPPAT3_PHYID004062 CID_10257 Bufotenine bufotenine|bufotenin CID_10257 CHEMBL416526 CHEBI:3210 ZINC000000001070 0A31347TZK SCHEMBL518028 CN(CCc1c[nH]c2c1cc(O)cc2)C CNCCcc[nH]cc5ccO)cc6)))))))))))C InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 VTTONGPRPXSUTJ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN(C)C;cO;c[nH]c IMPPAT3_PHYID004063 CID_10987427 Donaxaridine donaxaridine CID_10987427 CNCCC1(O)C(=O)Nc2c1cccc2 CNCCCO)C=O)Ncc5cccc6 InChI=1S/C11H14N2O2/c1-12-7-6-11(15)8-4-2-3-5-9(8)13-10(11)14/h2-5,12,15H,6-7H2,1H3,(H,13,14) ZCPFUYXRGAKFRP-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CNC;CO;cNC(=O)C IMPPAT3_PHYID004064 CID_10955426 Donaxarine donaxarine|donaxerine CID_10955426 CN1CCC2(OC1C)C(=O)Nc1c2cccc1 CNCCCOC6C)))C=O)Ncc5cccc6 InChI=1S/C13H16N2O2/c1-9-15(2)8-7-13(17-9)10-5-3-4-6-11(10)14-12(13)16/h3-6,9H,7-8H2,1-2H3,(H,14,16) YHAQQFNSEZLLPM-UHFFFAOYSA-N CC1CC2CCCCC2C12CCCCC2 OC1NC2CCCCC2C12CCNCO2 O=C1Nc2ccccc2C12CCNCO2 COC(C)N(C)C;cNC(=O)C IMPPAT3_PHYID004065 CID_6890 Gramine donaxine|gramine|Gramine CID_6890 CHEMBL254348 CHEBI:28948 ZINC000000073686 FGQ8A78L14 SCHEMBL63578 MolPort-001-759-339 CN(Cc1c[nH]c2c1cccc2)C CNCcc[nH]cc5cccc6))))))))))C InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 OCDGBSUVYYVKQZ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN(C)C;c[nH]c IMPPAT3_PHYID004066 CID_205042 Dehydrobufotenine dehydrobufotenine CID_205042 Oc1ccc2c3c1[N+](C)(C)CCc3c[nH]2 Occcccc6[N+]C)C)CCc6c[nH]9 InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1 XRZDSPVDZKCARG-UHFFFAOYSA-O C1CC2CCCC3CCC(C1)C23 C1CC2NCCC3CNC(C1)C32 c1cc2c3c(c[nH]c3c1)CC[NH2+]2 cO;c[nH]c;c[N+](C)(C)C IMPPAT3_PHYID004067 CID_6451194 Furopelargone A furopelargone a|Furopelargone A CID_6451194 CC(=O)[C@@H]1CC[C@@H]([C@@H]1c1occc1C(C)C)C CC=O)[C@@H]CC[C@@H][C@@H]5coccc5CC)C))))))))C InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-/m0/s1 DVIZGXBTTFXQQC-BPNCWPANSA-N C1CCC(C2CCCC2)C1 C1CCC(C2CCCO2)C1 c1coc(C2CCCC2)c1 coc;CC(C)=O IMPPAT3_PHYID004068 CID_73081 Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)- isochlorogenic-acid|isochlorogenic acid|Isochlorogenic acid|isochlorogenic acid|iso-chlorogenic acid CID_73081 O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O O=CO[C@@H]C[C@@]O)C[C@H][C@@H]6O))O)))C=O)O))))))C=Ccccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16+/m1/s1 CWVRJTMFETXNAD-HLSYRSCKSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 cC=CC(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID004069 CID_524260 Isoverbanol, acetate neo-verbanol acetate|verbanol acetate|isoverbanyl acetate|Isoverbanol, acetate CID_524260 CC(=O)OC1CC(C)C2CC1C2(C)C CC=O)OCCCC)CCC6C4C)C InChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3 SJTUFGGNSOBUCB-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 COC(C)=O IMPPAT3_PHYID004070 CID_90552 2,5-Dimethoxytoluene 2,5-dimethoxytoluene CID_90552 ZINC000000396074 QK260AXY6T SCHEMBL82486 MolPort-001-784-474 COc1ccc(c(c1)C)OC COcccccc6)C))OC InChI=1S/C9H12O2/c1-7-6-8(10-2)4-5-9(7)11-3/h4-6H,1-3H3 IQISOVKPFBLQIQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID004071 CID_7668 Propylbenzene phenylpropane|propyl benzene|propylenzene|1-propylbenzene|propylbenzene CID_7668 CHEMBL286062 CHEBI:42630 ZINC000001747837 0WR86ZHG2Z SCHEMBL40575 MolPort-019-372-847 CCCc1ccccc1 CCCcccccc6 InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 ODLMAHJVESYWTB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID004072 CID_596033 Ethyl methyl terephthalate Ethylmethyl terephthalate CID_596033 1I7OES0DLI SCHEMBL4444431 MolPort-046-196-185 CCOC(=O)c1ccc(cc1)C(=O)OC CCOC=O)cccccc6))C=O)OC InChI=1S/C11H12O4/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3 SGPZSOQUJLFTMQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID004073 CID_441844 Asclepin vincetoxin (asclepiadin)|asclepin|asclepin|asclepin (3'-o-acetylcalotropin)|asclepin (3'-o-acetylcalotropin) CID_441844 CHEMBL445086 CHEBI:2867 ZINC000008234195 O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@@H]6OC=O)C)))))C InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1 OXKMZIABKYHLAR-SVDYBJNLSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 CC=O;CO[C@H]1OCCO[C@@]1(O)C;CC(=O)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004074 CID_441849 Calactin calactin|calactin CID_441849 CHEMBL502127 CHEBI:3299 ZINC000008234200 6299V7SZXG O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O=C[C@]C[C@H]O[C@@]O)[C@H]O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 OWPWFVVPBYFKBG-SXDHXEJRSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 CC=O;CC1=CC(=O)OC1;CO[C@H]1OCCO[C@@]1(O)C;CO IMPPAT3_PHYID004075 CID_14134976 Calotropagenin calotropagenin CID_14134976 CHEMBL495033 ZINC000031572421 O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O O=C[C@]C[C@@H]O)[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1 VRDLGTLMAZPOMK-CSWSNCTRSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004076 CID_16142 Calotropin calotropin|calotropin CID_16142 CHEMBL495949 CHEBI:3329 ZINC000008234201 3XK21U1BZS SCHEMBL868547 O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O=C[C@]C[C@H]O[C@@]O)[C@@H]O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1 OWPWFVVPBYFKBG-NYVHBPEFSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 CC=O;CC1=CC(=O)OC1;CO[C@H]1OCCO[C@@]1(O)C;CO IMPPAT3_PHYID004077 CID_12302399 Coroglaucigenin coroglaucigenin CID_12302399 CHEMBL495179 ZINC000031357240 SCHEMBL21578189 OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O OC[C@]CC[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 CDMVQQAHEQVSMF-AULARHRYSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004078 CID_133556251 Glucofrugoside glucofrugoside (cardenolide) CID_133556251 OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2C3CC[C@@]3([C@@]2(O)CC[C@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]O[C@H][C@H]C)O[C@@H][C@H][C@H]6O))O))O[C@@H]CC[C@@][C@@H]C6)CC[C@H]C6CC[C@@][C@@]6O)CC[C@H]5C=CC=O)OC5)))))))))C)))))))))CO))))))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19+,20-,21?,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+/m0/s1 OFSZOCPGPLMCBG-YPZPFACESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID004079 CID_92760 Uzarigenin uzarigenin|Uzarigenin CID_92760 CHEMBL109863 ZINC000004073972 K9ZR7LI283 SCHEMBL1152953 MolPort-006-111-351 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1 XZTUSOXSLKTKJQ-CIXPXFMPSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004080 CID_11967819 Uzarin uzarin CID_11967819 SCHEMBL1652279 OCC1O[C@@H](OCC2O[C@@H](O[C@@H]3CC[C@]4([C@@H](C3)CCC3C4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]O[C@@H]CC[C@][C@@H]C6)CCCC6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19-,20?,21?,22?,23?,25-,26-,27?,28?,29?,30?,31-,32-,33+,34-,35+/m1/s1 COIUWGNHAYDCDZ-KEELYLMESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID004081 CID_11876182 12beta-Hydroxycoroglaucigenin 12beta-hydroxycoroglaucigenin|12β-hydroxycoroglaucigenin CID_11876182 CHEMBL522203 ZINC000004082072 OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O OC[C@]CC[C@@H]C[C@@H]6CC[C@@H][C@@H]%10C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1 HTBPPXIZDUWCFX-HGSYIYTCSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004082 CID_120728 Frugoside cannogenol-3-o-beta-d-allomethyloside|frugoside|Frugoside CID_120728 OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)OC1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O OC[C@]CC[C@@H]C[C@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))OCO[C@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,21-,23-,24-,25-,26?,27-,28-,29+/m1/s1 WPVGSIBYLZQSIK-VEZJFPMXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;COC(C)OC IMPPAT3_PHYID004083 CID_86011308 Nonacosan-6-one nonacosan-6-one|Nonacosan-6-one CID_86011308 ZINC000086046465 CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC CCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCC InChI=1S/C29H58O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-29(30)27-25-6-4-2/h3-28H2,1-2H3 SLJTVONHKRXFCR-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID004084 CID_101710282 (1S,3R,5S,7R,8S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde calotoxin CID_101710282 ZINC000255230826 O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]([C@H]([C@H]4O)O)C O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H][C@H][C@H]6O))O))C InChI=1S/C29H40O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h9,13-14,16-21,23-25,32-35H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/s1 LYSHVSOMKBORDM-NFYSVIEISA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 CC=O;CO[C@H]1OCCO[C@@]1(O)C;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004085 CID_11261800 Uscharin uscharin|Uscharin CID_11261800 CHEMBL500585 ZINC000042803994 L7XQV67FTV O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC=N1)C O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@]6SCC=N5))))))C InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 DONIPVCAKBPJLH-IGACXKNBSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6C(CCCC67CCCC7)CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(OCCC67N=CCS7)OC5CC4CCC23)CO1 CC=O;O[C@@]12OCCO[C@@H]1OCC[C@@]21N=CCS1;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004086 CID_44387915 Voruscharin voruscharin CID_44387915 CHEMBL360322 ZINC000038153135 O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@]14NCCS1)C O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@@]6NCCS5))))))C InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 YLDBWOUPHZGCJG-IGACXKNBSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6C(CCCC67CCCC7)CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1 CC=O;O[C@@]12OCCO[C@@H]1OCC[C@@]21NCCS1;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004087 CID_441874 Uscharidin uscharidin|Uscharidin CID_441874 CHEMBL449207 CHEBI:9913 ZINC000008234216 2GU13C5298 SCHEMBL2207486 O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O=C[C@]C[C@H]O[C@@]O)C=O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 YOCULAYFPPWLRI-OLEQQPCLSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6C(C)CCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6C(O)CCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(=O)CCOC6OC5CC4CCC23)CO1 CC=O;CC1=CC(=O)OC1;O=C1CCO[C@H]2OCCO[C@@]12O;CO IMPPAT3_PHYID004088 CID_23265676 Sapogenin A sapogenin a CID_23265676 ZINC000255222957 O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC=C1[C@H]2C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C O[C@H]C[C@@][C@][C@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))C)CC=C[C@H]6C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C30H50O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1 KNESISUQBYQIIU-VQZKCCIMSA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 C1=C2C3CCCCC3CCC2C2CCC(C3CCCO3)C2C1 CO;COC;CC=C(C)C IMPPAT3_PHYID004089 CID_44583984 (2S,3R,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol asparanin a CID_44583984 CHEMBL505347 ZINC000299808501 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 MMTWXUQMLQGAPC-QKYUIUMPSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID004090 CID_441896 Asparanin B asparanin b|shatavarin iv|shatavarin iv, [β-d-glucose (1→4) {α-l-rhamnose (1→2) } β-d-glucose (1→?)-sarsasapogenin] (2→1) rhamnose CID_441896 CHEBI:9039 ZINC000253529486 Z905922Y1P OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 BCUDKRWNGQAFLF-PJFZGHSASA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID004091 CID_158604 Asparanin C asparanin c CID_158604 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2)(C)CCC(C3)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O)C CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3 QLZSPAKBIBSDEQ-UHFFFAOYSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1 COC(C)(C)OC;COC(C)OC;CO IMPPAT3_PHYID004092 CID_158595 Asparanin D asparanin d CID_158595 OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C4(O3)CCC(CO4)C)C)C)OC(C(C2O)OC2OCC(C(C2O)O)O)COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))OCCC6O))OCOCCCC6O))O))O)))))))COCOCC)CCC6O))O))O))))))))))))CCC6O))O))O InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3 FFAHEGKVGQPZOA-UHFFFAOYSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)CC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)CC2OC2CCCCO2)OC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)CC2OC2CCCCO2)OC1 CO;COC(OC)C;COC(C)OC;COC(C)(C)OC IMPPAT3_PHYID004093 CID_101422489 Asparoside A asparoside a CID_101422489 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(OC)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C52H88O23/c1-21(20-67-46-40(62)38(60)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-48-42(64)39(61)36(58)31(18-54)71-48)43(65)44(32(19-55)72-49)73-47-41(63)37(59)34(56)23(3)68-47/h21-49,53-65H,7-20H2,1-6H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49+,50-,51-,52+/m0/s1 FXSPQKQLIBUPIL-RSWUAMCVSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID004094 CID_158598 Asparoside C asparoside c CID_158598 OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C(O3)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C)OC(C(C2O)OC2OCC(C(C2O)O)O)COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))OCCC6O))OCOCCCC6O))O))O)))))))COCOCC)CCC6O))O))O))))))))))))CCC6O))O))O InChI=1S/C57H96O27/c1-22(19-74-51-45(70)41(66)38(63)32(17-58)79-51)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)78-54-49(83-53-46(71)42(67)39(64)33(18-59)80-53)47(72)48(82-52-43(68)37(62)30(60)20-75-52)34(81-54)21-76-50-44(69)40(65)36(61)24(3)77-50/h22-54,58-72H,7-21H2,1-6H3 GIZZBNSMEBLASA-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CC(CCC8CCCCC8)C(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)OC;COC(C)(OC)C IMPPAT3_PHYID004095 CID_158597 Asparoside D asparoside d CID_158597 OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C(O3)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C)OC(C(C2O)OC2OCC(C(C2O)O)O)COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))OCCC6O))OCOCCCC6O))O))O)))))))COCOCC)CCC6O))O))O))))))))))))CCC6O))O))O InChI=1S/C56H94O27/c1-21(18-73-50-44(69)40(65)37(62)31(16-57)78-50)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-53-48(82-52-45(70)41(66)38(63)32(17-58)79-52)46(71)47(81-51-42(67)36(61)29(59)19-74-51)33(80-53)20-75-49-43(68)39(64)35(60)23(3)76-49/h21-53,57-72H,6-20H2,1-5H3 HAHSDJYFFKOLFV-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CC(CCC8CCCCC8)C(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)OC;COC(C)(O)C IMPPAT3_PHYID004096 CID_41431 Methyl pentacosanoate methyl pentacosanoate CID_41431 CHEBI:151104 ZINC000064858714 SCHEMBL3505522 MolPort-003-911-553 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C26H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h3-25H2,1-2H3 WOPKHAQDUMDJIY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004097 CID_101663378 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol filicinoside a CID_101663378 ZINC000255221479 OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CC[C@@]OC))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H68O14/c1-19(18-50-36-34(47)32(45)30(43)27(16-41)52-36)8-13-40(49-5)20(2)29-26(54-40)15-25-23-7-6-21-14-22(9-11-38(21,3)24(23)10-12-39(25,29)4)51-37-35(48)33(46)31(44)28(17-42)53-37/h19-37,41-48H,6-18H2,1-5H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+/m0/s1 JOLRNAYMVQBIMR-RZMCLHSPSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID004098 CID_190855 Filicinoside B filicinoside b|Filicinoside B CID_190855 OC[C@H]1O[C@@H](OC[C@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1 DJKIYSUAUHFEBC-HPFSBQRHSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID004099 CID_16682 Asparagusic acid asparagusic acid|asparagusic-acid CID_16682 CHEMBL3581910 CHEBI:18091 ZINC000000901181 VAD3XV509R SCHEMBL2796676 MolPort-022-879-154 OC(=O)C1CSSC1 OC=O)CCSSC5 InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6) AYGMEFRECNWRJC-UHFFFAOYSA-N C1CCCC1 C1CSSC1 C1CSSC1 CC(=O)O;CSSC IMPPAT3_PHYID004100 CID_440312 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid dihydroasparagusic acid CID_440312 CHEBI:17919 SCHEMBL350816 MolPort-046-592-783 SCC(C(=O)O)CS SCCC=O)O))CS InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6) KRHAHEQEKNJCSD-UHFFFAOYSA-N CS;CC(=O)O IMPPAT3_PHYID004101 CID_85798858 S-Acetyl dihydroasparagusic acid s-acetyl dihydroasparagusic acid|s-acetyl-dihydroasparagusic acid CID_85798858 CHEBI:173932 SCC(C(=O)O)CSC(=O)C SCCC=O)O))CSC=O)C InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) PXKKBEIPDBKGPW-UHFFFAOYSA-N CS;CC(=O)O;CSC(C)=O IMPPAT3_PHYID004102 CID_441899 Trigonelloside C asparasaponin i|trigonelloside c|Trigonelloside C CID_441899 CHEMBL1163175 CHEBI:9718 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 LVTJOONKWUXEFR-YFQJTNJMSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID004103 CID_46173916 Asparasaponin II asparasaponin ii CID_46173916 CHEBI:81112 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 RKFMVZQLJBGJKK-AAYAUBGESA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID004104 CID_440454 (25S)-5beta-spirostan-3beta-yl beta-D-glucoside asparagoside a CID_440454 CHEBI:15579 ZINC000008219592 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 ZNEIIZNXGCIAAL-TXUJEBAWSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID004105 CID_101306907 Asparagoside B asparagoside b CID_101306907 CHEBI:169892 OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 FBJYDOQUXQMQSS-TXUJEBAWSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCCC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID004106 CID_3042720 Asparogoside C asparogoside c|asparagoside c CID_3042720 OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCC[C@]CC6)CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20?,21?,22?,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39?/m0/s1 ZJCKMLSMXPLTKX-GMUIGVSZSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 CO;CO[C@@H](C)OC;COC(C)(C)OC IMPPAT3_PHYID004107 CID_119081343 Asparagoside D asparagoside d CID_119081343 YZ4W74GYVH OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-37(55)39(62-41-36(54)34(52)32(50)28(16-47)59-41)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 DEXBUPZUMRUNGB-RWWRVRGXSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCCC2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCCO2)OC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID004108 CID_131751196 Asparagoside E asparagoside e CID_131751196 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3 STAKUOVRJNVEFG-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID004109 CID_129626614 sarsasapogenin 3-O-{beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside} asparagoside f CID_129626614 CHEBI:134508 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36?,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1 JGMVGSROWHLFSW-XXQDOQPGSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)OC2)OC1 C1CCC(OC2CCC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)OC2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID004110 CID_3042722 Asparagoside G asparagoside g CID_3042722 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C51H86O24/c1-20(19-67-45-39(62)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-42(65)44(74-47-41(64)38(61)35(58)30(17-54)71-47)43(31(18-55)72-48)73-46-40(63)37(60)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3 RZZKWHQUBSTBSP-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID004111 CID_3042723 Asparagoside H asparagoside h CID_3042723 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OCC(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCCC6O))O))O))))))))))))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3 SXCDJKBVZMMBQG-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCC(CC9CCCCC9)CC8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID004112 CID_643181 3,4-Methylenedioxycinnamic acid methylenedioxycinnamic acid|Methylenedioxycinnamic acid CID_643181 CHEMBL1173153 CHEBI:81482 ZINC000000152476 X8H0WPJ08Y SCHEMBL79427 MolPort-000-147-439 OC(=O)/C=C/c1ccc2c(c1)OCO2 OC=O)/C=C/cccccc6)OCO5 InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+ QFQYZMGOKIROEC-DUXPYHPUSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C(=O)O;c1cOCO1 IMPPAT3_PHYID004113 CID_22295359 Furostanol 2 furostanol|furostanol CID_22295359 SCHEMBL992066 OCC(CCC1O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CCC3[C@]([C@H]2CC1)(C)CCCC3)C)C OCCCCCO[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCC[C@][C@H]6CC%10)))C)CCCC6))))))))))C))))))))C InChI=1S/C27H46O2/c1-17(16-28)8-11-23-18(2)25-24(29-23)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h17-25,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1 VTDHWTKIIMFVPT-QWIGTTJDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 CO;COC IMPPAT3_PHYID004114 CID_101406647 Shatavarin I shatavarin i|shatavarin i (or asparoside b) CID_101406647 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C51H86O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-41(63)38(60)35(57)30(17-53)70-47)42(64)43(31(18-54)71-48)72-46-40(62)36(58)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 YLKFQDKSCLMOGF-HJCIYZGTSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID004115 CID_5143 Saccharin saccharine CID_5143 CHEMBL310671 CHEBI:32111 ZINC000002560357 FST467XS7D SCHEMBL3816 MolPort-000-881-701 O=C1NS(=O)(=O)c2c1cccc2 O=CNS=O)=O)cc5cccc6 InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CVHZOJJKTDOEJC-UHFFFAOYSA-N CC1CC(C)(C)C2CCCCC12 OC1NS(O)(O)C2CCCCC12 O=C1NS(=O)(=O)c2ccccc21 O=C1ccS(=O)(=O)N1 IMPPAT3_PHYID004116 CAS_156798-15-1 Asparagamine A asparagamine a CC/C=C/[C@]12[C@@H]3CC4N1CC[C@H]2C1(O3)C4[C@@H](/C(=C\2/OC(=O)C(=C2OC)C)/O1)C CC/C=C/[C@][C@@H]CCN5CC[C@H]8CO9)C7[C@@H]/C=C/OC=O)C=C/5OC)))C)))))/O5))C InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13?,14+,15-,16?,21-,22?/m0/s1 XNUWGEPKIOWLHQ-ZYRMMYEKSA-N CC1CCC(C2CC3C4CC5CC3(C2)C2CCC4C52)C1 OC1CCC(C2CC3C4CC5OC3(O2)C2CCN4C52)O1 O=C1C=CC(=C2CC3C4CC5OC3(O2)C2CCN4C52)O1 C/C=C/C;CN(C)C;COC1=C(C)C(=O)O/C1=C1/CCC(C)(OC)O1 IMPPAT3_PHYID004117 CID_10299753 3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride cyanidin-3-galactoside CID_10299753 CHEMBL2259984 OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-] OC[C@H]OCOccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@H]6O))O))O.[Cl-] InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21?;/m1./s1 YTMNONATNXDQJF-IKMIHYQTSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;[Cl-];cOC(C)OC;cO;c[o+]c IMPPAT3_PHYID004118 CID_182665 Asphodelin asphodelin CID_182665 CHEMBL3104734 ZINC000013373691 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O CcccO)ccc6)C=O)ccC6=O))cO)ccc6))ccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O InChI=1S/C30H18O8/c1-11-8-16-22(18(32)9-11)29(37)23-15(26(16)34)7-6-14(27(23)35)20-12(2)10-19(33)24-25(20)28(36)13-4-3-5-17(31)21(13)30(24)38/h3-10,31-33,35H,1-2H3 BXWGUDGILDGCGB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12 O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21 cC(=O)c;cO IMPPAT3_PHYID004119 CID_12309204 1,3,6-Trihydroxy-8-methylanthraquinone desoxyerythrolaccin CID_12309204 ZINC000014814186 SCHEMBL17867367 Oc1cc(C)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O OcccC)ccc6)C=O)ccC6=O))cO)ccc6)O InChI=1S/C15H10O5/c1-6-2-7(16)3-9-12(6)15(20)13-10(14(9)19)4-8(17)5-11(13)18/h2-5,16-18H,1H3 YEQCMRHFAWAOKU-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID004120 CID_2950 Danthron danthron|1,8-dihydroxy anthraquinone|1,8-dihydroxyanthraquinone CID_2950 CHEMBL53418 CHEBI:3682 ZINC000003860369 Z4XE6IBF3V SCHEMBL83688 MolPort-000-564-798 Oc1cccc2c1C(=O)c1c(C2=O)cccc1O Occcccc6C=O)ccC6=O))cccc6O InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H QBPFLULOKWLNNW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID004121 CID_92155 Diploptene 22-hopene|hop-22(29)-ene|hopene|22 (29)hopene|hop-22-(29)-ene CID_92155 CHEMBL455613 CHEBI:4648 ZINC000008220435 SCHEMBL4618088 CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C CC=C)[C@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 HHXYJYBYNZMZKX-PYQRSULMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C IMPPAT3_PHYID004122 CID_10221 2-Hydroxy-3-methyl-1,4-naphthoquinone phthiocol|Phthiocol CID_10221 O=C1C(=O)C(=C(c2c1cccc2)O)C O=CC=O)C=Ccc6cccc6))))))O))C InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,12H,1H3 BGVCGTNXEKDVCB-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID004123 CID_4055 Menadione menadione|vitamin k3|2-methyl-1,4-naphthoquinone CID_4055 CHEMBL590 CHEBI:28869 ZINC000000001677 723JX6CXY5 SCHEMBL25970 MolPort-001-766-699 O=C1C=C(C)C(=O)c2c1cccc2 O=CC=CC)C=O)cc6cccc6 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 MJVAVZPDRWSRRC-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O IMPPAT3_PHYID004124 CID_44259084 Kaempferide 3,7-diglucoside kaempferide-3,7-diglucoside CID_44259084 COc1ccc(cc1)c1oc2cc(O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO)[C@H](C(C1O)O)O)O COcccccc6))cocccO[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO))[C@H]CC6O))O))O)))))))))O InChI=1S/C28H32O16/c1-39-11-4-2-10(3-5-11)25-26(44-28-24(38)22(36)19(33)16(9-30)43-28)20(34)17-13(31)6-12(7-14(17)41-25)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28+/m1/s1 XLQNRISTRCEITF-ZWQMLEGXSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cO[C@@H](C)OC;cOC;CO;coc;cO;c=O IMPPAT3_PHYID004125 CID_5486199 Kaempferitrin kaempferitrin|kaempteritrin|Kaempferitrin CID_5486199 CHEMBL251766 CHEBI:68883 ZINC000004216676 VPV01U3R59 SCHEMBL571402 MolPort-001-740-725 Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 PUPKKEQDLNREIM-QNSQPKOQSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cO;CO;coc;cO[C@@H](C)OC;c=O IMPPAT3_PHYID004126 CID_1057 Pyrogallol pyrogallol|Pyrogallol CID_1057 CHEMBL307145 CHEBI:16164 ZINC000000330141 01Y4A2QXY0 SCHEMBL3532 MolPort-001-786-773 Oc1c(O)cccc1O OccO)cccc6O InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID004127 CID_23599 Octatriacontane octatriacontane|Octatriacontane CID_23599 ZINC000086022768 9F9P0JAC5W SCHEMBL197881 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C38H78/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 BVKCQBBZBGYNOP-UHFFFAOYSA-N IMPPAT3_PHYID004128 CID_6428782 (Z)-2-hexenal (z)-2-hexenal|(Z)-2-hexenal|cis-hex-2-enal|(z)-hex-2-enal|(z)hex-2-enal|(z)-2-hexenai|cis-2-hexenal CID_6428782 CHEBI:18554 ZINC000013507863 KX1W9X5P0E SCHEMBL1701371 CCC/C=C\C=O CCC/C=C\C=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4- MBDOYVRWFFCFHM-PLNGDYQASA-N C/C=C\C=O IMPPAT3_PHYID004129 CID_5324489 cis-2-Hexen-1-ol (Z)-2-hexenol|(z)-2-hexen-1-ol CID_5324489 ZINC000012358736 871TEL510E SCHEMBL295023 CCC/C=C\CO CCC/C=C\CO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4- ZCHHRLHTBGRGOT-PLNGDYQASA-N C/C=C\C;CO IMPPAT3_PHYID004130 CID_10720 Santene santene|Santene|Santene CID_10720 SCHEMBL483325 CC1=C(C)C2CC1CC2 CC=CC)CCC5CC5 InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3 LSIXBBPOJBJQHN-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 CC(=C(C)C)C IMPPAT3_PHYID004131 CID_5354882 Neryl formate neryl formate|Neryl formate CID_5354882 ZINC000015120477 I0Z8J413XD SCHEMBL2822047 O=COC/C=C(\CCC=C(C)C)/C O=COC/C=C\CCC=CC)C)))))/C InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7- FQMZVFJYMPNUCT-XFFZJAGNSA-N COC=O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID004132 CID_91750185 cis-beta-Elemene cis−β−elemene CID_91750185 ZINC000059065168 C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(C)C C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))CC)C InChI=1S/C15H26/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,11,13-14H,1,4,8-10H2,2-3,5-6H3/t13-,14+,15-/m1/s1 VGLVBDNQOXVDTC-QLFBSQMISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;C=C(C)C IMPPAT3_PHYID004133 CID_524195 3,3-Dimethyl-9-methylidenetricyclo[5.4.0.02,8]undecane β−longipinene CID_524195 C=C1CCC2C3C1C2C(C)(C)CCC3 C=CCCCCC6C4CC)C)CCC7 InChI=1S/C14H22/c1-9-6-7-11-10-5-4-8-14(2,3)13(11)12(9)10/h10-13H,1,4-8H2,2-3H3 VJRRUPHSDRBMPP-UHFFFAOYSA-N CC1CCC2C3CCCCC2C13 CC1CCC2C3CCCCC2C13 C=C1CCC2C3CCCCC2C13 C=C(C)C IMPPAT3_PHYID004134 CID_14167644 Sibirene Sibirene|selina-4(15),6-diene CID_14167644 CHEBI:49231 C=C1CCCC2(C1C=C(CC2)C(C)C)C C=CCCCCC6C=CCC6))CC)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3 ALUIZDJKPCNAGJ-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCC=CC12 C=C(C)C;CC=C(C)C IMPPAT3_PHYID004135 CID_51351709 cis-Muurola-4(14),5-diene cis-muurola-4(14),5-diene|cis-muurola-4 (14),5-diene|cis-muurola-4(14)-5-diene|cis-muurola-4)14),5-diene|(z)-muurola-4(14),5-diene|cis-muurola- 4( 14),5-diene|cis-muurola-4-(14), 5diene|cis-muurola-4(15) 5-diene|cis-muurolα-4(14)-5-diene|cis-muurolα-4(14),5-diene|cis-muurolα-4(14)5-diene|cis-muurolα-4(15),5-diene|cis-Muurola-4(14),5-diene CID_51351709 CHEBI:61688 ZINC000064634152 C=C1CC[C@@H]2C(=C1)[C@H](CC[C@H]2C)C(C)C C=CCC[C@@H]C=C6)[C@H]CC[C@H]6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 RNDFUOKDULDZPR-MCIONIFRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1C=C2CCCCC2CC1 C=C(C)C=C(C)C IMPPAT3_PHYID004136 CID_572766 Curzerene isofuranogermacrene|curzerene|Curzerene|Isofuranogermacrene|curzerene|curzerene d|Curzerene CID_572766 C=CC1(C)Cc2occ(c2CC1C(=C)C)C C=CCC)Ccoccc5CC9C=C)C)))))C InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3 HICAMHOOTMOHPA-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1cc2c(o1)CCCC2 C=CC;coc;C=C(C)C IMPPAT3_PHYID004137 CID_6429300 Liguloxide liguloxide CID_6429300 C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@@H]3C)OC2(C)C C[C@@H]CC[C@H]C[C@@]C7CC[C@@H]5C)))))OC5C)C InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13?,15-/m1/s1 GXMJXGUEPXEOGR-VJYADGHHSA-N C1CC2CCC3(CCCC3C1)C2 C1CC2COC3(CCCC3C1)C2 C1CC2COC3(CCCC3C1)C2 COC IMPPAT3_PHYID004138 CID_12016586 Astilbic acid astilbic acid CID_12016586 ZINC000040762863 SCHEMBL22235231 O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))CC=C[C@]6CC[C@@][C@H]6CCCC6))C)C))))C))))C=O)O InChI=1S/C30H48O4/c1-25(2)12-13-27(5)14-15-30(24(33)34)18(19(27)16-25)8-9-21-28(6)11-10-22(32)26(3,4)23(28)20(31)17-29(21,30)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30+/m0/s1 LUJTWDWEYNWTBP-USPQCQLHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004139 CID_12016584 Beta-Peltoboykinolic Acid beta-peltoboykinolic acid CID_12016584 CHEMBL559587 ZINC000036088471 MolPort-046-153-751 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6CCC)C)CC6)))))C))))C=O)O)))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1 QGOSJBZFTWGWDU-GSXZFILMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID004140 CID_5281833 Atalanine atalanine CID_5281833 CHEBI:2902 ZINC000004098818 COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O COcccO)ccc6)nC)ccc6=O))cccc6O))Occcccc6nC)cccO[C@@H][C@H]5O))CC)C))))ccc6c%10=O)))O InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1 PLAXYWZLYBHIDB-SZAHLOSFSA-N CC1C2CCCCC2CC2CC(CC3CCCC4C(C)C5CCC6CCCC6C5CC34)CCC21 OC1C2CCCCC2NC2CC(OC3CCCC4C(O)C5CCC6OCCC6C5NC34)CCC21 O=c1c2ccccc2[nH]c2cc(Oc3cccc4c(=O)c5ccc6c(c5[nH]c34)CCO6)ccc12 cOC;CO;cO;cn(C)c;c=O;cOc IMPPAT3_PHYID004141 CID_101664422 Cycloatalantin cycloatalantin|Cycloatalantin CID_101664422 O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@@H](O)C(=O)C34[C@@]([C@H]1CC2)(C=CC3=O)COC4(C)C)C O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)[C@@H]O)C=O)C[C@@][C@H]6CC%10)))C=CC5=O))))COC5C)C))))))))))C InChI=1S/C26H28O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,16,18-19,28H,5,8,12H2,1-4H3/t14-,16-,18-,19+,22-,23-,24-,25?,26+/m0/s1 IUXAGRKMQRVAMG-CLRAGQPTSA-N CC1CC(C2CCCC2)C2CCC3C(CC(C)C45CCCC34CCC5C)C23CC13 OC1OC(C2CCOC2)C2CCC3C(CC(O)C45COCC34CCC5O)C23OC13 O=C1OC(c2ccoc2)C2CCC3C(CC(=O)C45COCC34C=CC5=O)C23OC13 C[C@]12CCOC(=O)[C@H]1O2;coc;CO;CC(=O)C;O=C1C=CCC1;COC IMPPAT3_PHYID004142 CID_101316727 Cycloepiatalantin cycloepiatalantin|cycloepiatalantin|Cycloepiatalantin CID_101316727 O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C(=O)C34[C@@]([C@H]1CC2)(C=CC3=O)COC4(C)C)C O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)[C@H]O)C=O)C[C@@][C@H]6CC%10)))C=CC5=O))))COC5C)C))))))))))C InChI=1S/C26H28O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,16,18-19,28H,5,8,12H2,1-4H3/t14-,16+,18-,19+,22-,23-,24-,25?,26+/m0/s1 IUXAGRKMQRVAMG-COZZZXFPSA-N CC1CC(C2CCCC2)C2CCC3C(CC(C)C45CCCC34CCC5C)C23CC13 OC1OC(C2CCOC2)C2CCC3C(CC(O)C45COCC34CCC5O)C23OC13 O=C1OC(c2ccoc2)C2CCC3C(CC(=O)C45COCC34C=CC5=O)C23OC13 C[C@]12CCOC(=O)[C@H]1O2;coc;CO;CC(=O)C;O=C1C=CCC1;COC IMPPAT3_PHYID004143 CID_101664553 Dehydrocycloatalantin dehydrocycloatalantin|Dehydrocycloatalantin CID_101664553 O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C(=O)C34[C@@]([C@H]1CC2)(C=CC3=O)COC4(C)C)C O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C=O)C[C@@][C@H]6CC%10)))C=CC5=O))))COC5C)C))))))))))C InChI=1S/C26H26O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,18-19H,5,8,12H2,1-4H3/t14-,18-,19+,22-,23-,24-,25?,26+/m0/s1 DNGIYWIRBISPJG-OHOMYKOWSA-N CC1CC(C2CCCC2)C2CCC3C(C(C)C(C)C45CCCC34CCC5C)C23CC13 OC1OC(C2CCOC2)C2CCC3C(C(O)C(O)C45COCC34CCC5O)C23OC13 O=C1OC(c2ccoc2)C2CCC3C(C(=O)C(=O)C45COCC34C=CC5=O)C23OC13 C[C@]12CCOC(=O)[C@H]1O2;coc;CC(=O)C(=O)C;O=C1C=CCC1;COC IMPPAT3_PHYID004144 CID_5378702 11-Hydroxynoracronycine 11-hydroxy-noracronycine CID_5378702 CHEMBL447169 CHEBI:69044 54E45U4Q3N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)c(O)ccc1 OcccOCC)C)C=Cc6cc%10c=O)ccn6C))cO)ccc6 InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-13(22)15-17(10)20(3)16-11(18(15)23)5-4-6-12(16)21/h4-9,21-22H,1-3H3 JZQDCDLYNFZBIG-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;cn(C)c IMPPAT3_PHYID004145 CID_101593045 Atalantin atalantin|atalantin CID_101593045 COC(=O)/C=C/[C@@]12COC([C@@H]1C(=O)[C@@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C COC=O)/C=C/[C@@]COC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C InChI=1S/C27H32O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18-21,30H,6,9,13H2,1-5H3/b10-7+/t15-,18-,19-,20-,21+,24-,25-,26-,27+/m0/s1 KJSXPAGGMDDLNZ-GTEATVJDSA-N CC1CC2C(CCC3C(C4CCCC4)CC(C)C4CC432)C2CCCC12 OC1CC2C(CCC3C(C4CCOC4)OC(O)C4OC234)C2COCC12 O=C1CC2C(CCC3C(c4ccoc4)OC(=O)C4OC432)C2COCC12 COC(=O)/C=C/C;CO;COC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID004146 CID_5479542 6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one atalaphyllidine|atolaphyllidine|atalaphyllidine CID_5479542 CHEMBL452220 ZINC000005963545 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)c(O)ccc1 OcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cO)ccc6 InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22) QMIBOFBCPAGGAC-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;c[nH]c IMPPAT3_PHYID004147 CID_442887 Atalaphylline atalaphylline|atalaphylline CID_442887 CHEBI:2903 CC(=CCc1c(O)c(CC=C(C)C)c(c2c1[nH]c1c(O)cccc1c2=O)O)C CC=CCccO)cCC=CC)C))))ccc6[nH]ccO)cccc6c%10=O)))))))))))O)))))))C InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27) GLXYKTASIIUSRC-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 CC=C(C)C;cO;c[nH]c;c=O IMPPAT3_PHYID004148 CID_101281327 Dehydroatalantin dehydroatalantin|Dehydroatalantin CID_101281327 COC(=O)/C=C/[C@@]12COC(C1C(=O)C(=O)[C@@]1(C2CC[C@@]2([C@]31OC3C(=O)O[C@H]2c1ccoc1)C)C)(C)C COC=O)/C=C/[C@@]COCC5C=O)C=O)[C@@]C9CC[C@@][C@@]6OC3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C)C InChI=1S/C27H30O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18,20-21H,6,9,13H2,1-5H3/b10-7+/t15?,18?,20-,21?,24-,25-,26-,27+/m0/s1 LDDPNRPNOHWFQH-XVHSPFGVSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC4C(C)C(C)C3C23CC13 OC1OC(C2CCOC2)C2CCC3C4COCC4C(O)C(O)C3C23OC13 O=C1C(=O)C2C(CCC3C(c4ccoc4)OC(=O)C4OC432)C2COCC12 COC(=O)/C=C/C;COC;CC(=O)C(=O)C;C[C@]12CCOC(=O)C1O2;coc IMPPAT3_PHYID004149 CID_441490 Nonacosan-10-one 10-nonacosanone|ginnone|nonacosan-10-one|10-nonacosanone|Nonacosan-10-one|Ginnone CID_441490 CHEBI:7612 XU5WRR36WF SCHEMBL9238245 CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCCC InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3 ZPVRGRJHOPAZOE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID004150 CID_8090 Butyl palmitate n-bu-palmitate|n-butyl palmitate|butyl hexadecanoate|buthyl hexadecanoate|Butyl palmitate CID_8090 CHEBI:132549 ZINC000078073414 DUQ37A5I26 SCHEMBL284459 MolPort-006-110-656 CCCCCCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCCCCCC=O)OCCCC InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3 GLYJVQDYLFAUFC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004151 CID_102275987 Acidissiminin epoxide Severine palmitate|acidissiminin epoxide CID_102275987 CCCCCCCCCCCCCCCCCC(=O)OC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)CC1OC1(C)C CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CCOC3C)C InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+ HFHPIKRMXPBEKX-JSLDZMDGSA-N CC(CCCC1CCC(CCCCCCC2CC2)CC1)C1CCCCC1 OC(NCCC1CCC(OCCCCCC2CO2)CC1)C1CCCCC1 O=C(NCCc1ccc(OCC=CCCC2CO2)cc1)c1ccccc1 cC(=O)NC;CC1OC1(C)C;COC(C)=O;C/C=C(/C)C;cOC IMPPAT3_PHYID004152 CID_65188 Xanthyletin xanthyletin|Xanthyletin|2,2-dimethylchromeno coumarin (xanthyletin)|xanthyletine CID_65188 CHEMBL303846 CHEBI:10073 ZINC000000338304 3N789LD38N SCHEMBL2120500 MolPort-000-882-084 CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1 CCC)C=CccO6)cccc6)ccc=O)o6 InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3 QOTBQNVNUBKJMS-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 cC=CC;cOC;c=O;coc IMPPAT3_PHYID004153 CID_101281328 Atalantolide atalantolide|atalantolide CID_101281328 COC(=O)/C=C/[C@@]1(C)C(=C(C)C)C(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O COC=O)/C=C/[C@@]C)C=CC)C))C=O)[C@@H][C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1 RIVWJURWTHLRFT-AOERXXKASA-N CC1CC2CCC3C(C4CCCC4)CC(C)C4CC43C2CC1C CC1CC2CCC3C(C4CCOC4)OC(O)C4OC34C2CC1O C=C1CC2CCC3C(c4ccoc4)OC(=O)C4OC43C2CC1=O COC(=O)/C=C/C;CO;CC(C)=C(C)C(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID004154 CID_2015 Acridone acridone|acridone CID_2015 CHEMBL436589 CHEBI:50756 ZINC000008628578 6BK306GUQA SCHEMBL19289 MolPort-000-732-014 O=c1c2ccccc2[nH]c2c1cccc2 O=ccccccc6[nH]cc%10cccc6 InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) FZEYVTFCMJSGMP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 c=O;c[nH]c IMPPAT3_PHYID004155 CID_5363185 Severin severine CID_5363185 CHEBI:175287 C/C(=C\COc1ccc(cc1)CCNC(=O)c1ccccc1)/C(CC1OC1(C)C)O C/C=C\COcccccc6))CCNC=O)cccccc6)))))))))))))))))/CCCOC3C)C)))))O InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+ QQKKFVXSQXUHPI-NBVRZTHBSA-N CC(CCCC1CCC(CCCCCCC2CC2)CC1)C1CCCCC1 OC(NCCC1CCC(OCCCCCC2CO2)CC1)C1CCCCC1 O=C(NCCc1ccc(OCC=CCCC2CO2)cc1)c1ccccc1 C/C=C(\C)C;cOC;cC(=O)NC;CC1OC1(C)C;CO IMPPAT3_PHYID004156 CID_8635 Methyl anthranilate methyl anthranilate|methyl-anthranilate|methylanthranilate|Methyl anthranilate|methyl anthranilate|methyl ester of 2-aminobenzoic acid|methyl 2-aminobenzoate CID_8635 CHEMBL1493986 CHEBI:73244 ZINC000000157525 981I0C1E5W SCHEMBL57713 MolPort-000-004-891 COC(=O)c1ccccc1N COC=O)cccccc6N InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 VAMXMNNIEUEQDV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cN IMPPAT3_PHYID004157 CID_10449654 Carpachromene carpachromene CID_10449654 CHEMBL4177103 ZINC000013383651 MolPort-005-944-619 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C Occcccc6))ccc=O)cco6)cccc6O))C=CCO6)C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3 YXOATFKTEDZPFL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID004158 CID_122681 Atalaphillinine atalaphyllinine|atalaphyllinine CID_122681 CHEMBL508187 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c([nH]2)c(O)ccc1)C CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc[nH]6)cO)ccc6))))))))))))))))))C InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26) QJMYUQUOPGKBEZ-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 CC=C(C)C;cOC;cC=CC;cO;c=O;c[nH]c IMPPAT3_PHYID004159 CID_14162621 Atalantoflavone atalantoflavone CID_14162621 CHEMBL465808 CHEBI:175275 ZINC000013373993 MolPort-039-141-800 Oc1ccc(cc1)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C Occcccc6))ccc=O)cco6)cC=CCOc6cc%10O)))))C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3 YEUHAZULDUVZLA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID004160 CID_343582 Luvangetin luvangetin|Luvangetin CID_343582 CHEMBL254379 CHEBI:6586 ZINC000000898299 SCHEMBL14511557 MolPort-005-945-814 COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2 COccOCC)C)C=Cc6ccc%10oc=O)cc6 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 XYPWCJWXFYYGPA-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 cOC;cC=CC;coc;c=O IMPPAT3_PHYID004161 CID_14162622 Racemoflavone racemoflavone|Racemoflavone|racemoflavone[8,8-dimethyl-5-hydroxy-2-(4'-hydroxy-3'-methoxyphenyl)-4h,8h-benzo-(1,2-b:3,4-b')dipyran-4-one] CID_14162622 COc1cc(ccc1O)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C COcccccc6O))))ccc=O)cco6)cC=CCOc6cc%10O)))))C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-17(27-21)10-15(24)19-14(23)9-16(26-20(12)19)11-4-5-13(22)18(8-11)25-3/h4-10,22,24H,1-3H3 AGOMJPUUTGWSSH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cOC;cO;c=O;coc;cC=CC IMPPAT3_PHYID004162 CID_155148 Racemosin racemosin|Racemosin CID_155148 CHEMBL2334350 ZINC000005762051 K8B360AVZG MolPort-005-945-815 COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C COccC=CCOc6ccc%10ccc=O)o6))))))OC)))))C)C InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3 QZUNAFWZEXJWGD-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 cOC;cC=CC;c=O;coc IMPPAT3_PHYID004163 CID_637986 Tropane tropane|tropane (tropine) CID_637986 CHEBI:35615 ZINC000002504715 62QFG0728A SCHEMBL44881 CN1[C@@H]2CCC[C@H]1CC2 CN[C@@H]CCC[C@H]6CC7 InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+ XLRPYZSEQKXZAA-OCAPTIKFSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CN(C)C IMPPAT3_PHYID004164 CID_12306866 Apoatropin apoatropine|apoatropin|apoatropine|atropamine|apotropine CID_12306866 ZINC000000000961 SCHEMBL24070 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)c1ccccc1 CN[C@@H]CC[C@H]5CCC7)OC=O)C=C)cccccc6 InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16? WPUIZWXOSDVQJU-XYPWUTKMSA-N CC(CC1CC2CCC(C2)C1)C(C)C1CCCCC1 CC(C1CCCCC1)C(O)OC1CC2CCC(C1)N2 C=C(C(=O)OC1CC2CCC(C1)N2)c1ccccc1 CN(C)C;cC(=C)C(=O)OC IMPPAT3_PHYID004165 CID_442995 Belladonnine belladonnine|belladonnine CID_442995 CHEBI:3006 CN1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 CNCCCC5CCC7)OC=O)[C@H]CC[C@]cc6cccc6))))))C=O)OCCCCCCC7)N5C))))))))))cccccc6 InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 GERIGMSHTUAXSI-KZYONXTKSA-N CC(CC1CC2CCC(C2)C1)C1CCC(C(C)CC2CC3CCC(C3)C2)(C2CCCCC2)C2CCCCC12 OC(OC1CC2CCC(C1)N2)C1CCC(C2CCCCC2)(C(O)OC2CC3CCC(C2)N3)C2CCCCC12 O=C(OC1CC2CCC(C1)N2)C1CCC(C(=O)OC2CC3CCC(C2)N3)(c2ccccc2)c2ccccc21 CN(C)C;COC(C)=O IMPPAT3_PHYID004166 CID_3000668 Atropine oxide hyoscyamine n-oxide|hyoscyamine-n-oxide CID_3000668 OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2([O-])C OCCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)[N+]5[O-])C InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?,18? HGWPFSBHDACWNL-GFBLOWMDSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 CO;COC(C)=O;C[N+]([O-])(C)C IMPPAT3_PHYID004167 CID_3000667 Hyoscine N-oxide hyoscine n-oxide|hyoscine-n-oxide|hyoscine-n-oxides|scopolamine n-oxide|hyoscine-n-oxide CID_3000667 CHEBI:91738 ZINC000002510043 OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2([O-])C)O3 OC[C@H]cccccc6))))))C=O)OCC[C@@H][C@@H][C@H][C@H]C7)[N+]5[O-])C)))O3 InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+,18?/m1/s1 GSYQNAMOFFWAPF-IILNCVEESA-N CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21 OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21 O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21 CO;COC(C)=O;C[C@@H]1O[C@@H]1C;C[N+]([O-])(C)C IMPPAT3_PHYID004168 CID_79038 Tropinone tropinone|Tropinone CID_79038 SCHEMBL113383 MolPort-000-724-383 CN1C2CCC1CC(=O)C2 CNCCCC5CC=O)C7 InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 QQXLDOJGLXJCSE-UHFFFAOYSA-N CC1CC2CCC(C1)C2 OC1CC2CCC(C1)N2 O=C1CC2CCC(C1)N2 CC(=O)C;CN(C)C IMPPAT3_PHYID004169 CID_17198 Acetosyringone acetosyringone CID_17198 CHEMBL224146 CHEBI:2404 ZINC000000156899 866P45Y84S SCHEMBL15511 MolPort-001-759-184 COc1cc(cc(c1O)OC)C(=O)C COcccccc6O))OC))))C=O)C InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID004170 CID_2214 Acetovanillone 4-hydroxy-3-methoxyacetophenone|4-hydroxyl-3-methoxy-acetophenone|acetoguaiacone|acetovanillone|apocynin|4-hydroxy-3-methoxyacetophenone (apocyanin)|acetoguaiacone CID_2214 CHEMBL346919 CHEBI:2781 ZINC000000162515 B6J7B9UDTR SCHEMBL109514 MolPort-000-000-274 COc1cc(ccc1O)C(=O)C COcccccc6O))))C=O)C InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 DFYRUELUNQRZTB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;cC(C)=O IMPPAT3_PHYID004171 CID_19844 Methyl vanillate methyl vanillate|methyl-4-hydroxy-3-methoxybenzoate CID_19844 CHEMBL486214 CHEBI:46477 ZINC000000388238 2HXG8QSO3D SCHEMBL275939 MolPort-001-768-871 COC(=O)c1ccc(c(c1)OC)O COC=O)cccccc6)OC)))O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 BVWTXUYLKBHMOX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC;cO IMPPAT3_PHYID004172 CID_5282593 Homatropine homatropine CID_5282593 CHEBI:91858 SCHEMBL15275620 OC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C OCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15? ZTVIKZXZYLEVOL-DGKWVBSXSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CN(C)C IMPPAT3_PHYID004173 CID_10251 Flavanone a flavanone|flavanone CID_10251 CHEMBL274318 CHEBI:5070 WX22P730FB SCHEMBL19745 MolPort-000-696-915 O=C1CC(Oc2c1cccc2)c1ccccc1 O=CCCOcc6cccc6)))))))cccccc6 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 ZONYXWQDUYMKFB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cC(=O)C;cOC IMPPAT3_PHYID004174 CID_8021 Diethylamine diethyl-amine|diethylamine CID_8021 CHEMBL1189 CHEBI:85259 ZINC000001661184 B035PIS86W SCHEMBL2698 MolPort-000-872-068 CCNCC CCNCC InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 HPNMFZURTQLUMO-UHFFFAOYSA-N CNC IMPPAT3_PHYID004175 CID_64696 Norhyoscyamine norhyoscyamine CID_64696 CHEBI:7631 SCHEMBL13592134 OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2 OC[C@H]cccccc6))))))C=O)OCCCCCCC7)N5 InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12?,13?,14?,15-/m1/s1 ATKYNAZQGVYHIB-MLGYPOCJSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CNC IMPPAT3_PHYID004176 CID_254122 1-(3,4,5-Trimethoxyphenyl)ethanol 1-(3,4,5-trimethoxyphenyl) ethanol CID_254122 SCHEMBL8115552 COc1cc(cc(c1OC)OC)C(O)C COcccccc6OC)))OC))))CO)C InChI=1S/C11H16O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7,12H,1-4H3 IONRJSKJWDOGAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID004177 CID_8357 3,4,5-Trimethoxybenzoic acid 3,4,5-trimethoxy benzoic acid|3,4,5-trimethoxybenzoic-acid|eudesmic-acid CID_8357 CHEMBL377172 CHEBI:454991 ZINC000000347833 V5C9H0SC9F SCHEMBL6592 MolPort-000-871-568 COc1cc(cc(c1OC)OC)C(=O)O COcccccc6OC)))OC))))C=O)O InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) SJSOFNCYXJUNBT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O IMPPAT3_PHYID004178 CID_14345 3',4',5'-Trimethoxyacetophenone 3,4,5-trimethoxyacetophenone CID_14345 CHEBI:86547 ZINC000000057170 35KU75558G SCHEMBL290542 MolPort-000-881-380 COc1cc(cc(c1OC)OC)C(=O)C COcccccc6OC)))OC))))C=O)C InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 VUGQIIQFXCXZJU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O IMPPAT3_PHYID004179 CID_77449 3,4,5-Trimethoxybenzyl alcohol 3,4,5-trimethoxybenzyl alcohol CID_77449 ZINC000000164563 SCHEMBL1122521 MolPort-001-769-188 COc1cc(CO)cc(c1OC)OC COcccCO))ccc6OC)))OC InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 QPHLRCUCFDXGLY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID004180 CID_4486617 Aposcopolamine apohyoscine|aposcopolamine CID_4486617 MolPort-006-392-363 CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1 CNCCCCC6CC7O3)))))OC=O)C=C)cccccc6 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3 JJNVDCBKBUSUII-UHFFFAOYSA-N CC(CC1CC2CC(C1)C1CC21)C(C)C1CCCCC1 CC(C1CCCCC1)C(O)OC1CC2NC(C1)C1OC21 C=C(C(=O)OC1CC2NC(C1)C1OC21)c1ccccc1 CN(C)C;CC1OC1C;cC(=C)C(=O)OC IMPPAT3_PHYID004181 CID_11844040 Atropuroside B atroposide b CID_11844040 ZINC000255219564 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C38H60O14/c1-16-8-11-37(48-14-16)18(3)38(46)25(52-37)13-22-20-7-6-19-12-23(39)28(43)32(36(19,5)21(20)9-10-35(22,38)4)51-34-31(27(42)24(40)15-47-34)50-33-30(45)29(44)26(41)17(2)49-33/h6,16-18,20-34,39-46H,7-15H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1 IIHRQLXJTOUCQO-XSJUWQEISA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CO;CC=C(C)C;CO[C@@H](OC)C;CO[C@@H](C)OC IMPPAT3_PHYID004182 CID_21670026 Funkioside C funkioside c|atroposide d CID_21670026 ZINC000255250747 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39-/m1/s1 OBVNUYXMOLOYPW-NSRPKCEFSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004183 CID_11844295 Atropuroside E atroposide e CID_11844295 ZINC000255197341 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)C[C@@H]2O)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@H]O)CC=CC[C@@H][C@@H][C@@]%106C))CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OCC=C)C[C@@H]6O))))))))))))C))))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C33H50O11/c1-14-9-23(36)33(41-13-14)15(2)24-21(44-33)11-19-17-6-5-16-10-20(35)25(37)29(32(16,4)18(17)7-8-31(19,24)3)43-30-28(40)27(39)26(38)22(12-34)42-30/h5,15,17-30,34-40H,1,6-13H2,2-4H3/t15-,17+,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m0/s1 AWLLOODCAWWYGC-TVCRXYRBSA-N CC1CCC2(CC1)CC1CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C1C2 CC1CCC2(CC3C(CC4C3CCC3C4CCC4CCCC(OC5CCCCO5)C43)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C4CC=C4CCCC(OC5CCCCO5)C43)O2)OC1 CO;C=C(C)C;CO[C@@H](C)OC;CC=C(C)C;CO[C@](C)(C)OC IMPPAT3_PHYID004184 CID_11844296 Atropuroside G atroposide g CID_11844296 COC1(CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[C@H]([C@@H](C3)O)O)C COCCCC=C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C39H62O15/c1-17(15-50-35-33(48)31(46)30(45)26(14-40)52-35)8-11-39(49-5)18(2)27-25(54-39)13-22-20-7-6-19-12-23(41)29(44)34(38(19,4)21(20)9-10-37(22,27)3)53-36-32(47)28(43)24(42)16-51-36/h6,18,20-36,40-48H,1,7-16H2,2-5H3/t18-,20+,21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39?/m0/s1 OEZJCMIEDJMCKP-AWOGFKRQSA-N CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C2C1 CC(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1 C=C(CCC1CC2C(CC3C2CCC2C3CC=C3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1 COC(C)(C)OC;C=C(C)C;CO[C@@H](C)OC;CO;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID004185 CID_164599 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one bellaradine CID_164599 O=C(CC1CCCN1C)C[C@@H]1CCCN1C O=CCCCCCN5C)))))))C[C@@H]CCCN5C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12?/m0/s1 ZEBIACKKLGVLFZ-PXYINDEMSA-N CC(CC1CCCC1)CC1CCCC1 OC(CC1CCCN1)CC1CCCN1 O=C(CC1CCCN1)CC1CCCN1 CC(C)=O;CN(C)C IMPPAT3_PHYID004186 CID_442999 Calystegin A3 calystegine a3 CID_442999 CHEBI:3336 O[C@@H]1CC2CCC([C@@H]1O)(N2)O O[C@@H]CCCCC[C@@H]7O))N5)O InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1 XOCBOVUINUHZJA-RKXXOXFUSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CNC(O)(C)C IMPPAT3_PHYID004187 CID_12110705 Calystegine A5 calystegine a5 CID_12110705 CHEMBL3233943 O[C@@H]1[C@@H](O)C[C@]2(N[C@@H]1CC2)O O[C@@H][C@@H]O)C[C@]N[C@@H]6CC5))))O InChI=1S/C7H13NO3/c9-5-3-7(11)2-1-4(8-7)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m1/s1 AXSWEYXUHSNDLV-JRTVQGFMSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;C[C@@](O)(C)NC IMPPAT3_PHYID004188 CID_164245 Calystegine B1 calystegine b1 CID_164245 MolPort-044-754-023 O[C@@H]1C[C@@]2(N[C@H]1C[C@H]([C@@H]2O)O)O O[C@@H]C[C@@]N[C@H]5C[C@H][C@@H]6O))O)))))O InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 BQFFLYRIKODYEN-CXNFULCWSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;C[C@@](O)(C)NC IMPPAT3_PHYID004189 CID_124434 Calystegine B2 calystegine b2 CID_124434 CHEMBL526330 ZINC000012504453 SCHEMBL2435745 MolPort-006-169-861 O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))O))O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 FXFBVZOJVHCEDO-IBISWUOJSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;C[C@@](O)(C)NC IMPPAT3_PHYID004190 CID_45109756 Calystegine B3 calystegine b3 CID_45109756 O[C@H]1C2CC[C@](N2)([C@@H]([C@@H]1O)O)O O[C@H]CCC[C@]N5)[C@@H][C@@H]7O))O))O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1 FXFBVZOJVHCEDO-NSULPUJOSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CN[C@@](O)(C)C IMPPAT3_PHYID004191 CID_45109805 (1R,2S,3R,4R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol calystegine b4 CID_45109805 O[C@@H]1C2CC[C@](N2)([C@H]([C@@H]1O)O)O O[C@@H]CCC[C@]N5)[C@H][C@@H]7O))O))O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1 FXFBVZOJVHCEDO-XHQAPYKUSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CN[C@@](O)(C)C IMPPAT3_PHYID004192 CID_10844965 (1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol calystegine n1 CID_10844965 O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)N O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))O))N InChI=1S/C7H14N2O3/c8-7-2-1-3(9-7)4(10)5(11)6(7)12/h3-6,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1 KBZOEWOSIUJWIO-UOYQFSTFSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;C[C@@](N)(C)NC IMPPAT3_PHYID004193 CID_440933 Hygrine hygrine CID_440933 CHEBI:46750 ZINC000000967784 49H1LNM62X SCHEMBL335689 CC(=O)C[C@H]1CCCN1C CC=O)C[C@H]CCCN5C InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1 ADKXZIOQKHHDNQ-MRVPVSSYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CN(C)C;CC(C)=O IMPPAT3_PHYID004194 CID_21676298 Kaempferol 3-rutinoside 7-glucoside kaempferol-7-glucoside-3-rhamnoglucoside CID_21676298 ZINC000255264184 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 SCEPATPTKMFDSR-QDSFYBSMSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;CO[C@@H](C)OC IMPPAT3_PHYID004195 CID_12311316 (R)-(-)-Littorine littorine CID_12311316 O[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)Cc1ccccc1 O[C@@H]C=O)OCC[C@@H]CC[C@H]C7)N5C))))))))))Ccccccc6 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 FNRXUEYLFZLOEZ-VFSICIBPSA-N CC(CCC1CCCCC1)CC1CC2CCC(C2)C1 OC(CCC1CCCCC1)OC1CC2CCC(C1)N2 O=C(CCc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CN(C)C IMPPAT3_PHYID004196 CID_12312780 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)- meteloidine CID_12312780 ZINC000000900482 C/C=C(/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O)\C C/C=C/C=O)OCC[C@@H][C@H][C@H][C@H]C7)N5C)))O))O)))))))\C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+ YZFJTFVPCWEPND-LTDHHRLMSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 C/C=C(\C)C(=O)OC;CN(C)C;CO IMPPAT3_PHYID004197 CID_136355 2,5-Dihydro-1-methylpyrrole n-methyl pyrroline|n-methylpyrroline CID_136355 40B34093RP SCHEMBL85409 MolPort-001-781-140 CN1CC=CC1 CNCC=CC5 InChI=1S/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3 AHVYPIQETPWLSZ-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1=CCNC1 CN(C)C;CC=CC IMPPAT3_PHYID004198 CID_439791 N-Methylputrescine n-methylputrescine CID_439791 CHEBI:17166 ZINC000001529509 Y53JBS3498 SCHEMBL180051 MolPort-008-750-868 CNCCCCN CNCCCCN InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3 RMIVMBYMDISYFZ-UHFFFAOYSA-N CNC;CN IMPPAT3_PHYID004199 CID_13597 N-Methylpyridinium n-methylpyridine CID_13597 CHEMBL302326 CHEBI:15761 ZINC000000901469 SCHEMBL27002 MolPort-003-801-724 C[n+]1ccccc1 C[n+]ccccc6 InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 PQBAWAQIRZIWIV-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1cc[nH+]cc1 c[n+](C)c IMPPAT3_PHYID004200 CID_8454 1-Methylpyrrolidine n-methylpyrrolidine CID_8454 CHEMBL665 ZINC000001692466 06509TZU6C SCHEMBL4645 MolPort-001-781-156 CN1CCCC1 CNCCCC5 InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 AVFZOVWCLRSYKC-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CN(C)C IMPPAT3_PHYID004201 CID_92989 Norhyoscine Norhyoscine|norscopolamine|norhyoscine CID_92989 OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N[C@H](C1)[C@@H]1[C@H]2O1 OC[C@H]cccccc6))))))C=O)OCC[C@@H]N[C@H]C6)[C@@H][C@H]5O3 InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1 MOYZEMOPQDTDHA-YQYZCKNZSA-N CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21 OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21 O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21 CO;COC(C)=O;CNC;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID004202 CID_1045 1,4-Diaminobutane 1,4-butanediamine|putrescine CID_1045 CHEMBL46257 CHEBI:17148 ZINC000005828633 V10TVZ52E4 SCHEMBL21642 MolPort-001-781-809 NCCCCN NCCCCN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N CN IMPPAT3_PHYID004203 CID_10190763 Quercetin 3-rutinoside-7-glucoside quercetin-7-glucoside-3-rhamnoglucoside CID_10190763 ZINC000255266808 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 SPUFXPFDJYNCFD-YQJBXTIASA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;CO[C@@H](C)OC IMPPAT3_PHYID004204 CID_10834 Benzoyltropein benzoyltropein|benzoyltropine|tropacocaine|tropa-cocaine CID_10834 CHEBI:9755 SCHEMBL221830 CN1C2CCC1CC(C2)OC(=O)c1ccccc1 CNCCCC5CCC7)OC=O)cccccc6 InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3 XQJMXPAEFMWDOZ-UHFFFAOYSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 CN(C)C;cC(=O)OC IMPPAT3_PHYID004205 CID_440667 Dehydroascorbic acid dehydroascorbate|dehydroascorbic acid|dehydroascorbic-acid|gamma lactone CID_440667 CHEBI:27956 ZINC000001532648 Y2Z3ZTP9UM SCHEMBL66326 MolPort-001-792-396 OC[C@@H]([C@H]1OC(=O)C(=O)C1=O)O OC[C@@H][C@H]OC=O)C=O)C5=O))))))O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 SBJKKFFYIZUCET-JLAZNSOCSA-N CC1CCC(C)C1C OC1COC(O)C1O O=C1COC(=O)C1=O CO;O=C1COC(=O)C1=O IMPPAT3_PHYID004206 CID_72193669 isoorientin 7-O-glucoside isoorientin-7-o-glucoside CID_72193669 CHEBI:75514 OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOcccoccc=O)c6cc%10[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27?/m1/s1 OQKYVRDRDIXQMK-UAMQNUGASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12 CO;cOC(C)OC;cO;coc;c=O;COC IMPPAT3_PHYID004207 CID_129715912 1,3,4-Pentanetricarboxylic acid trimethyl ester 1,3,4-pentane-tricarboxylic-acid-trimethyl-ester|1,3,4-pentanetricarboxylic acid trimethyl ester CID_129715912 COC(=O)CCC(C(C(=O)OC)C)C(=O)OC COC=O)CCCCC=O)OC)))C))C=O)OC InChI=1S/C11H18O6/c1-7(10(13)16-3)8(11(14)17-4)5-6-9(12)15-2/h7-8H,5-6H2,1-4H3 MYPBIHDFMPYZQN-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004208 CID_16070023 (S,S,S)-avenic acid A avenic acid a|avenic|avenic acid A|avenic acid CID_16070023 CHEBI:38154 ZINC000013374807 SCHEMBL19473245 OCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O OCC[C@@H]C=O)O))NCC[C@@H]C=O)O))NCC[C@@H]C=O)O))O InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1 QUKMQOBHQMWLLR-CIUDSAMLSA-N CO;CC(=O)O;CNC IMPPAT3_PHYID004209 CID_9882882 Nicotianamine nicotianamine|Nicotianamine CID_9882882 CHEMBL3581907 CHEBI:58249 ZINC000001530134 2OGX6YHQ1F SCHEMBL542007 MolPort-044-561-658 N[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O N[C@H]C=O)O))CCN[C@H]C=O)O))CCNCC[C@H]4C=O)O InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 KRGPXXHMOXVMMM-CIUDSAMLSA-N C1CCC1 C1CNC1 C1CNC1 CN;CC(=O)O;CNC;CN(C)C IMPPAT3_PHYID004210 CID_14328 3',4'-Dimethoxyacetophenone 3,4-dimethoxy-acetophenone|3,4-dimethoxy-acetophenone-isomer|1-(3,4-dimethoxyphenyl) ethanone|3,4-dimethoxyacetophenone CID_14328 CHEMBL4218890 CHEBI:86576 ZINC000000154459 5RV6436S8A SCHEMBL76834 MolPort-000-871-220 COc1cc(ccc1OC)C(=O)C COcccccc6OC)))))C=O)C InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 IQZLUWLMQNGTIW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O IMPPAT3_PHYID004211 CID_17000 2,2,6-Trimethylcyclohexanone 2,2,6-trimethyl-cyclohexanone|2,2,6-trimethylcyclohexanone|2,6,6,-trimethylcyclohexanone|2,6,6-trimethylcyclohexanone|cyclohexanone, 2,2,6-trimethyl- CID_17000 CQ3ZL1YW7R SCHEMBL107630 MolPort-003-939-731 CC1CCCC(C1=O)(C)C CCCCCCC6=O))C)C InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 ZPVOLGVTNLDBFI-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID004212 CID_71768083 26-Desglucoavenacoside A 26-desglucoavenacosides CID_71768083 CHEBI:75932 ZINC000263614921 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO)))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-39-34(53)32(51)30(49)20(2)56-39)36(55)37(28(17-47)59-41)60-40-35(54)33(52)31(50)27(16-46)58-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,20-,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-/m0/s1 YLBOORQIYJNJAH-NHAVPJQQSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)OC IMPPAT3_PHYID004213 CID_71581002 Avenacoside B avenacoside b CID_71581002 CHEBI:2938 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1 NMIRRCSMDCNCKV-ZRCSLNBESA-N C1CCC(CCC2CCC3(C2)CC2CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8)CC7CC7CCCCC7)CC6CCC54)C2C3)CC1 C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7OCC(OC8CC(OC9CCCCO9)CCO8)CC7OC7CCCCO7)CC6CCC45)O3)O2)OC1 C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCC(COC6CCCCO6)O5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)OC IMPPAT3_PHYID004214 CID_5280389 Sterigmatocystin sterigmatocystin CID_5280389 CHEMBL524291 CHEBI:18227 ZINC000005732865 5F95211S5Z SCHEMBL620489 MolPort-004-963-475 COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3 COcccO[C@@H][C@H]c5cc9c=O)cco6)cccc6O)))))))))))C=CO5 InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 UTSVPXMQSFGQTM-DCXZOGHSSA-N CC1C2CCCCC2CC2C1CCC1CC3CCCC3C12 OC1C2CCCCC2OC2C1CCC1OC3OCCC3C12 O=c1c2ccccc2oc2c3c(ccc12)OC1OC=CC31 cOC;cO[C@@H]1CC=CO1;c=O;coc;cO IMPPAT3_PHYID004215 CID_1268111 Penicillic acid penicillic acid CID_1268111 ZINC000001854717 SCHEMBL8050382 MolPort-016-580-910 CO/C(=C\C(=O)O)/C(=O)C(=C)C CO/C=C\C=O)O)))/C=O)C=C)C InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4- VOUGEZYPVGAPBB-XQRVVYSFSA-N C=C(C)C(=O)/C(=C/C(=O)O)OC IMPPAT3_PHYID004216 CID_6440605 4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)- avenalumin ii CID_6440605 CHEBI:173978 COc1cccc(c1)/C=C/c1nc2ccccc2c(=O)o1 COcccccc6)/C=C/cncccccc6c=O)o%10 InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9+ NODJLUIXDICTEH-MDZDMXLPSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1OC(CCC2CCCCC2)NC2CCCCC21 O=c1oc(C=Cc2ccccc2)nc2ccccc12 cOC;c/C=C/c;cnc;c=O;coc IMPPAT3_PHYID004217 CID_135764904 4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)- avenalumin iii CID_135764904 CHEBI:168448 Oc1ccc(cc1)/C=C/C=C/c1nc2ccccc2c(=O)o1 Occcccc6))/C=C/C=C/cncccccc6c=O)o%10 InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4+ ASJBOIQMTVOWBG-LZSLGQGWSA-N CC1CC(CCCCC2CCCCC2)CC2CCCCC12 OC1OC(CCCCC2CCCCC2)NC2CCCCC21 O=c1oc(C=CC=Cc2ccccc2)nc2ccccc12 cO;c/C=C/C=C/c;cnc;c=O;coc IMPPAT3_PHYID004218 CID_7431 Chelidonic acid chelidonic acid|chelidonic-acid|chelidonic acid CID_7431 CHEBI:3586 ZINC000000125011 T33U4W5K6O SCHEMBL70569 MolPort-000-928-005 OC(=O)c1oc(cc(=O)c1)C(=O)O OC=O)coccc=O)c6)))C=O)O InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) PBAYDYUZOSNJGU-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 cC(=O)O;coc;c=O IMPPAT3_PHYID004219 CID_164592 2-Amino-5-hydroxybenzoic acid 5-hydroxyanthranilic acid CID_164592 ZINC000002166823 UF9WW3I410 SCHEMBL258366 MolPort-001-759-315 Oc1ccc(c(c1)C(=O)O)N Occcccc6)C=O)O)))N InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11) HYNQTSZBTIOFKH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O;cN IMPPAT3_PHYID004220 CID_174808 Avenacin A 1 avenacin CID_174808 OCC1OC(OC2C(OCC(C2O)OC2OC(CO)C(C(C2O)O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC3OC43C2(C)CC(C2(C4CC(C)(C=O)C(C2)OC(=O)c2ccccc2NC)C)O)C)C)C(C(C1O)O)O OCCOCOCCOCCC6O))OCOCCO))CCC6O))O))O)))))))))OCCCCCC6C)CO)))CCCC6CCOC3C7C)CCCC6CCC)C=O))CC6)OC=O)cccccc6NC))))))))))))))C))O)))))))))C)))))C)))))))))CCC6O))O))O InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3 SYXUBXTYGFJFEH-UHFFFAOYSA-N CC(CC1CCC2C(CCC3C4CCC5CC(CC6CCC(CC7CCCCC7)CC6CC6CCCCC6)CCC5C4CC4CC423)C1)C1CCCCC1 OC(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)C1CCCCC1 O=C(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)c1ccccc1 CO;COC(OC)C;COC(C)OC;CC1OC1(C)C;CC=O;cC(=O)OC;cNC IMPPAT3_PHYID004221 CHEMSPIDER_20015475 Clerodane clerodane CCC(CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC[C@@H]2C)C)C CCCCC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC[C@@H]6C))))))C))))))))C InChI=1S/C20H38/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h15-18H,7-14H2,1-6H3/t15?,16-,17+,18+,19-,20-/m0/s1 UKXNCRFTOXSKTE-KFCWCOGWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID004222 CID_442048 Isopimaric acid isopimaric acid|isopimaric-acid|Isopimaric acid CID_442048 CHEMBL512164 CHEBI:6039 ZINC000004097908 1E37K85HHK SCHEMBL234276 MolPort-039-338-320 C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1 C=C[C@@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))))C6 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 MXYATHGRPJZBNA-KRFUXDQASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID004223 CID_440453 Nuatigenin nuatigenin|Nuatigenin CID_440453 CHEBI:15574 ZINC000008219591 SCHEMBL1819467 OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C OC[C@]C)CC[C@@]O5)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 NELZMZLNTYWIPD-MLBSDYKWSA-N C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCC4)CC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCO4)OC3CC21 C1=C2CCCCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1 CO;C[C@](C)(OC)OC;CC=C(C)C IMPPAT3_PHYID004224 CID_65728 Lathosterol cholest-7-en-3beta-ol|cholesta-7-enol|δ7-cholesten-3β-ol|cholest-7-en-3-ol CID_65728 CHEMBL3138639 CHEBI:17168 ZINC000004095573 SCHEMBL187737 MolPort-004-956-484 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 IZVFFXVYBHFIHY-SKCNUYALSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID004225 CID_5351619 Ergothioneine orgothionenine|ergothioneine|Ergothioneine CID_5351619 CHEBI:82707 BDZ3DQM98W SCHEMBL188140 MolPort-046-767-503 [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c(=S)[nH]1 [O-]C=O)[C@@H][N+]C)C)C))Ccc[nH]c=S)[nH]5 InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 SSISHJJTAXXQAX-ZETCQYMHSA-N CC1CCCC1 SC1NCCN1 S=c1[nH]cc[nH]1 CC(=O)[O-];C[N+](C)(C)C;c[nH]c;c=S IMPPAT3_PHYID004226 CID_25203018 Isoscoparin-7-olate c(6)-glucosylchrysoeriol CID_25203018 CHEBI:58407 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1[O-])c(=O)cc(o2)c1ccc(c(c1)OC)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6[O-]))c=O)cco6)cccccc6)OC)))O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1 KOMUHHCFAXYRPO-DGHBBABESA-M CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;c[O-];c=O;coc;cOC IMPPAT3_PHYID004227 CID_13116441 1,3,4-Pentanetricarboxylic acid 1,3,4-pentanetricarboxylin acid CID_13116441 SCHEMBL8606739 OC(=O)CCC(C(C(=O)O)C)C(=O)O OC=O)CCCCC=O)O))C))C=O)O InChI=1S/C8H12O6/c1-4(7(11)12)5(8(13)14)2-3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14) WLKKNWKEGHLJAM-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID004228 CID_11559 alpha-Angelica lactone 5-methyl-2(3h)-furanone (α-angelica lactone)|alpha-angelicalactone CID_11559 CHEMBL478640 CHEBI:36433 ZINC000001596395 29CRF6L9C5 SCHEMBL782717 MolPort-003-940-314 O=C1CC=C(O1)C O=CCC=CO5)C InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3 QOTQFLOTGBBMEX-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CC=CO1 CC1=CCC(=O)O1 IMPPAT3_PHYID004229 CID_61641 Methyl 3-(methylthio)propionate 2-methyl-3-methylthio-propanoate|methyl 3-(methylthio)propanoate|methyl 3-methylthiopropionate CID_61641 CHEMBL119603 CHEBI:173552 ZINC000001707856 28913SS9T9 SCHEMBL857398 MolPort-003-925-764 CSCCC(=O)OC CSCCC=O)OC InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 DMMJVMYCBULSIS-UHFFFAOYSA-N CSC;COC(C)=O IMPPAT3_PHYID004230 CID_12097 5-Methylfurfural 5-methyl-2-furfuraldehyde|5-methyl-furfural|Furfural, 5-methyl|α-methylfurfural|furfural,5-methyl|5-methyl-2-furaldehyde CID_12097 CHEMBL2230304 CHEBI:2091 ZINC000000900814 4482BZC72D SCHEMBL51606 MolPort-016-899-215 Cc1ccc(o1)C=O Ccccco5)C=O InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 OUDFNZMQXZILJD-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC=O IMPPAT3_PHYID004231 CID_11558 5-Methyl-2(5H)-furanone 5-methyl-2-(5h)-furanone|5-methyl-2(5h)-furanone (β-angelica lactone) CID_11558 CHEMBL47969 CHEBI:36436 1AX0NCS144 SCHEMBL873519 MolPort-006-111-971 CC1C=CC(=O)O1 CCC=CC=O)O5 InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3 BGLUXFNVVSVEET-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 O=C1C=CCO1 IMPPAT3_PHYID004232 CID_81353 Butyl nicotinate butyl nicotinate CID_81353 CHEMBL1490443 ZINC000001641644 LD3V8A23CV SCHEMBL551716 MolPort-003-940-563 CCCCOC(=O)c1cccnc1 CCCCOC=O)ccccnc6 InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3 DQULIMIQTCDUAN-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(=O)OC IMPPAT3_PHYID004233 CID_90202 Hexyl nicotinate hexyl nicotinate CID_90202 CHEMBL1474122 ZINC000001698697 BN07PB44IV SCHEMBL285214 MolPort-003-912-930 CCCCCCOC(=O)c1cccnc1 CCCCCCOC=O)ccccnc6 InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3 RVYGVBZGSFLJKH-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(=O)OC;cnc IMPPAT3_PHYID004234 CID_10696 3,4,5-Trimethylphenol 3,4,5-trimethylphenol CID_10696 CHEBI:38896 ZINC000001692501 8S1I71213X SCHEMBL253926 Oc1cc(C)c(c(c1)C)C OcccC)ccc6)C))C InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3 FDQQNNZKEJIHMS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID004235 CID_53673552 Pentacos-5-ene a pentacosene CID_53673552 CCCCCCCCCCCCCCCCCCCC=CCCCC CCCCCCCCCCCCCCCCCCCC=CCCCC InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-25H2,1-2H3 BBODBLIMVXVHHZ-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID004236 CID_11902 Methyl 2-furoate 2-furancarboxylic-acid-methyl-ester|2-methyl-furoate|methyl 2-furoate CID_11902 CHEBI:167081 ZINC000000388192 O9A8D29YDE SCHEMBL363937 MolPort-001-769-056 COC(=O)c1ccco1 COC=O)cccco5 InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 HDJLSECJEQSPKW-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(=O)OC IMPPAT3_PHYID004237 CID_77907 2-Propylfuran 2-propylfuran CID_77907 ZINC000001668229 SCHEMBL414949 CCCc1ccco1 CCCcccco5 InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 CPLJMYOQYRCCBY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID004238 CID_558502 4-Hydroxy-2-cyclohexen-1-one 4-hydroxy-2-cyclohexen-1-one CID_558502 SCHEMBL3014862 OC1CCC(=O)C=C1 OCCCC=O)C=C6 InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-2,5,7H,3-4H2 AMFCFGFZMSQOIU-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC=CC(=O)C IMPPAT3_PHYID004239 CID_12146 Cyclohexyl acetate cyclohexyl acetate CID_12146 CHEBI:31447 ZINC000000407092 UL0RS4H1UE SCHEMBL93396 MolPort-001-783-801 CC(=O)OC1CCCCC1 CC=O)OCCCCCC6 InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3 YYLLIJHXUHJATK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID004240 CID_30755 1,5,8-Trimethyl-1,2,3,4-tetrahydronaphthalene 1,2,3,4-tetrahydro-1,5,8-trimethylnaphthalene CID_30755 9IUN61E4YV CC1CCCc2c1c(C)ccc2C CCCCCcc6cC)ccc6C InChI=1S/C13H18/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h7-8,10H,4-6H2,1-3H3 OIIJXQMSEYQDDI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID004241 CID_7222 Benzothiazole benzothiazole CID_7222 CHEMBL510309 CHEBI:45993 ZINC000000019726 G5BW2593EP SCHEMBL8430 MolPort-001-779-851 c1ccc2c(c1)scn2 cccccc6)scn5 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2SCNC2C1 c1ccc2scnc2c1 cnc;csc IMPPAT3_PHYID004242 CID_6429341 Dehydroionene dehydroionene CID_6429341 C=C/C=C/C1=C(C)C=CCC1(C)C C=C/C=C/C=CC)C=CCC6C)C InChI=1S/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-9H,1,10H2,2-4H3/b9-6+ ACFCPKXNISJZKZ-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C=C/C=C/C1=C(C)C=CCC1 IMPPAT3_PHYID004243 CID_14159395 9Z-Pentacosene (z)-9-pentacosene CID_14159395 IF7R5C51EW SCHEMBL4195698 MolPort-046-683-812 CCCCCCCCCCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCCC/C=C\CCCCCCCC InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3/b19-17- YJTCMKZGFBOKQS-ZPHPHTNESA-N C/C=C\C IMPPAT3_PHYID004244 CID_5375760 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol cryptochrome CID_5375760 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC=CCO5)C)CCCC6C)C)))O)))))))\C InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+ KCYOZNARADAZIZ-CWBQGUJCSA-N C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1 C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1 C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1 C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C;COC;CO IMPPAT3_PHYID004245 CID_5363377 (Z)-8-Dodecen-1-ol acetate z-8-dodecenyl acetate CID_5363377 ZINC000031333921 0MWD335OTN SCHEMBL408612 MolPort-006-125-474 CCC/C=C\CCCCCCCOC(=O)C CCC/C=C\CCCCCCCOC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3/b6-5- SUCYDSJQVVGOIW-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID004246 CID_101701200 beta-Apo-8'-carotenal β-apo-8'-carotenal CID_101701200 CHEBI:175334 ZINC000013371162 O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C)/C)/C O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))\C))))))/C)))))/C InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ DFMMVLFMMAQXHZ-IPIGPKAOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=O)C)C IMPPAT3_PHYID004247 CID_5280791 gamma-Carotene gamma-carotene|g-carotene|γ-carotene|carotene, gamma CID_5280791 CHEBI:27740 ZINC000008219952 DH369M0SOE SCHEMBL2867982 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ HRQKOYFGHJYEFS-BXOLYSJBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C)C)C;CC=C(C)C IMPPAT3_PHYID004248 CID_122130350 H-D-Cys(1)-Tyr-Ile-Gln-Asn-D-Cys(1)-D-Pro-Arg-Gly-NH2 polygalacturonase CID_122130350 CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)C CC[C@@H][C@@H]NC=O)[C@H]Ccccccc6))O))))))NC=O)[C@H]N)CSSC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%20=O)))CCC=O)N)))))))CC=O)N))))))C=O)NCCC[C@@H]5C=O)N[C@H]C=O)NCC=O)N)))))CCCN=CN)N)))))))))))))))))))))))))))C InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24+,25-,26-,27-,28-,29+,30+,34-/m0/s1 OXDZADMCOWPSOC-QLXQSAPRSA-N CC1CCC(C)CCC(C)C(CC2CCCCC2)CC(C)CCCCCC(C(C)C2CCCC2)CC(C)CC1 OC1CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CCSSCC(C(O)N2CCCC2)NC(O)CN1 O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1 CNC(=O)C;cO;CN;CSSC;CC(N)=O;CN(C(C)=O)C;CNC(C)=O;CN=C(N)N IMPPAT3_PHYID004249 CID_182423 Mussaenoside mussaenoside|Mussaenoside CID_182423 CHEMBL3622811 ZINC000006032117 SCHEMBL9056451 MolPort-035-706-014 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 XBGJTRDIWPEIMG-DUMNYRKASA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID004250 CID_6476333 Isoacteoside acteoside isomer|isoacteoside|isoverbascoside|Isoacteoside|Isoverbascoside CID_6476333 CHEMBL504873 ZINC000049898792 588LJK42AP MolPort-020-005-866 O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O O=COC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))/C=C/cccccc6)O))O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 FNMHEHXNBNCPCI-QEOJJFGVSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 c/C=C/C(=O)OC;CO[C@@H](C)OC;cO;CO IMPPAT3_PHYID004251 CID_5281800 Acteoside verbascoside|Verbascoside CID_5281800 CHEMBL444478 CHEBI:132853 ZINC000008234351 3TGX09BD5B SCHEMBL657970 MolPort-006-069-350 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 FBSKJMQYURKNSU-ZLSOWSIRSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID004252 CID_107848 Geniposide geniposide|Geniposide CID_107848 CHEMBL462894 CHEBI:5299 ZINC000003882101 145295QLXY MolPort-005-945-864 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))CO)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 IBFYXTRXDNAPMM-BVTMAQQCSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=C(C)C IMPPAT3_PHYID004253 CID_101919823 2'-Cinnamoylmussaenosidic acid 2'-cinnamoylmussaenosidic acid|2'-cinnamoylmussaenosidic acid CID_101919823 ZINC000238734225 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6 InChI=1S/C25H30O11/c1-25(32)10-9-14-15(22(30)31)12-33-23(18(14)25)36-24-21(20(29)19(28)16(11-26)34-24)35-17(27)8-7-13-5-3-2-4-6-13/h2-8,12,14,16,18-21,23-24,26,28-29,32H,9-11H2,1H3,(H,30,31)/b8-7+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1 BIZBWPKKEHPFMI-GKBUEBNRSA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCC2CCCC21 OC(CCC1CCCCC1)OC1CCCOC1OC1OCCC2CCCC21 O=C(C=Cc1ccccc1)OC1CCCOC1OC1OC=CC2CCCC21 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;c/C=C/C(=O)OC IMPPAT3_PHYID004254 CID_443354 Geniposidic acid geniposidic acid|Geniposidic acid CID_443354 CHEMBL460031 CHEBI:5301 ZINC000004102166 SCHEMBL227010 MolPort-005-945-863 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))CO)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 ZJDOESGVOWAULF-OGJQONSISA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=C(C)C IMPPAT3_PHYID004255 CID_453214 15-Demethyl plumieride iridoid|iridoids|8-O-acetylharpagid (iridoid)|8-O-acetylharpagid (iridoid) CID_453214 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(C=C3)C=C(C(=O)O2)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C=C5))C=CC=O)O5))CO)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1 XFIOZCMKPNZOII-RJMCEWFISA-N CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1 OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1 O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=CC;CC1=CCOC1=O IMPPAT3_PHYID004256 CID_10744170 8-O-Cinnamoylmussaenosidic Acid 8-o-cinnamoylmussaenosidic acid CID_10744170 CHEMBL1782503 CHEBI:67352 ZINC000071281725 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](C)(CC3)OC(=O)/C=C/c2ccccc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C)CC5))OC=O)/C=C/cccccc6)))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H30O11/c1-25(36-17(27)8-7-13-5-3-2-4-6-13)10-9-14-15(22(31)32)12-33-23(18(14)25)35-24-21(30)20(29)19(28)16(11-26)34-24/h2-8,12,14,16,18-21,23-24,26,28-30H,9-11H2,1H3,(H,31,32)/b8-7+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1 SKMCYGKNAPIRGG-GKBUEBNRSA-N CC(CCC1CCCCC1)CC1CCC2CCCC(CC3CCCCC3)C21 OC(CCC1CCCCC1)OC1CCC2CCOC(OC3CCCCO3)C21 O=C(C=Cc1ccccc1)OC1CCC2C=COC(OC3CCCCO3)C21 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;c/C=C/C(=O)OC IMPPAT3_PHYID004257 CID_87691 Loganin loganin|Loganin CID_87691 CHEMBL1081584 CHEBI:15771 ZINC000003978792 H7WJ16Q93C SCHEMBL307017 MolPort-001-740-875 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 AMBQHHVBBHTQBF-UOUCRYGSSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID004258 CID_3083597 Ayapin ayapin|ayapin|methylene-dioxy-6,7-coumarin CID_3083597 CHEMBL595798 CHEBI:81483 ZINC000014591289 7Y9JR4973B SCHEMBL6694210 MolPort-005-939-506 O=c1ccc2c(o1)cc1c(c2)OCO1 O=ccccco6)cccc6)OCO5 InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 MLQTZXHZYMNZJE-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3OCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCO3 c=O;coc;c1cOCO1 IMPPAT3_PHYID004259 CID_5316302 7-Hydroxy-8-methoxycoumarin Daphnetin-8-methyl ether|7-hydroxy-8-methoxycoumarin|hydrangetin CID_5316302 CHEMBL2331585 SCHEMBL11434277 COc1c(O)ccc2c1oc(=O)cc2 COccO)cccc6oc=O)cc6 InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 HAQWEMHXSIRYBE-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;cO;coc IMPPAT3_PHYID004260 CID_108058 Nimbin nimbin CID_108058 CHEMBL1774397 CHEBI:67304 ZINC000008382508 N4CTG7K9IU SCHEMBL1111339 MolPort-003-804-330 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))OC=O)C InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1 NHOIBRJOQAYBJT-IMGVWCFESA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 COC(C)=O;CC(=O)OC;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004261 CID_11119228 Nimbiol nimbiol|Nimbiol CID_11119228 CHEMBL3261317 R98DK0A54O SCHEMBL5013007 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C)c(c2)O)C O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC)cc6)O))))))C InChI=1S/C18H24O2/c1-11-8-12-13(9-14(11)19)18(4)7-5-6-17(2,3)16(18)10-15(12)20/h8-9,16,19H,5-7,10H2,1-4H3/t16-,18+/m0/s1 XVAVQANUJQBBFF-FUHWJXTLSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID004262 CID_5281303 Azadirachtin azadirachtin|azadirachtin|azadirachtin CID_5281303 CHEMBL509309 CHEBI:2942 ZINC000008221317 O4U1SAF85H SCHEMBL27784 MolPort-044-561-890 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 FTNJWQUOZFUQQJ-NDAWSKJSSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004263 CID_102275331 Azadirinin azadirinin CID_102275331 CC(=O)O[C@@H]1C2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@]2(C)[C@@H]2[C@]([C@@H]1O)(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)OC(=O)/C=C/c1ccccc1 CC=O)O[C@@H]CCC)C)[C@H]OC=O)C)))C[C@@H][C@]6C)[C@@H][C@][C@@H]%10O))C)C=CC=O)O[C@H][C@@]6CC%10))C))cccoc5)))))))))))))OC=O)/C=C/cccccc6 InChI=1S/C39H46O10/c1-22(40)46-28-20-29(48-30(42)14-13-24-11-9-8-10-12-24)39(7)26-15-17-37(5)27(19-31(43)49-35(37)25-16-18-45-21-25)38(26,6)34(44)32(47-23(2)41)33(39)36(28,3)4/h8-14,16,18-19,21,26,28-29,32-35,44H,15,17,20H2,1-7H3/b14-13+/t26-,28+,29-,32+,33?,34+,35-,37+,38+,39-/m0/s1 GIFPHLCYIOHODV-QYXPMSDWSA-N CC(CCC1CCCCC1)CC1CCCC2CCC3C4CC(C)CC(C5CCCC5)C4CCC3C21 OC(CCC1CCCCC1)OC1CCCC2CCC3C4CC(O)OC(C5CCOC5)C4CCC3C21 O=C(C=Cc1ccccc1)OC1CCCC2CCC3C4=CC(=O)OC(c5ccoc5)C4CCC3C21 CC(=O)OC;coc;c/C=C/C(=O)OC;CO;CC1=CC(=O)OCC1 IMPPAT3_PHYID004264 CID_12004512 Gedunin gedunin|Gedunin CID_12004512 CHEMBL465226 CHEBI:65954 ZINC000003978117 SCHEMBL598969 MolPort-023-276-783 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C CC=O)O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))cccoc5)))))))))))))C InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 YJXDGWUNRYLINJ-BHAPSIHVSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1 O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1 coc;CC(=O)OC;CC(=O)C=CC;C[C@]12CCOC(=O)[C@H]1O2 IMPPAT3_PHYID004265 CID_21632833 Margocin margocin|Margocin CID_21632833 ZINC000013302431 O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2ccc(c1)C(C)C)C O=CCC[C@][C@H]C6C)C))CC=O)cc6cccc6)CC)C))))))))))C InChI=1S/C20H26O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,17H,8-9,11H2,1-5H3/t17-,20+/m0/s1 RELOVHBDDSYXLX-FXAWDEMLSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CC(=O)C;cC(=O)C IMPPAT3_PHYID004266 CID_101306757 (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one nimbidinin CID_101306757 O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)[C@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC=O)[C@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C InChI=1S/C26H34O6/c1-23-12-32-20-21(23)26(4,19(29)10-17(23)27)16-9-18(28)24(2)14(13-7-8-31-11-13)5-6-15(24)25(16,3)22(20)30/h6-8,11,14,16-17,19-22,27,29-30H,5,9-10,12H2,1-4H3/t14-,16-,17+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1 MWPUYUVXTZFYJY-CINZLWFVSA-N CC1CC2C(CC3CCC4CCCC2C43)C2CCC(C3CCCC3)C12 OC1CC2C(CC3OCC4CCCC2C43)C2CCC(C3CCOC3)C12 O=C1CC2C(CC3OCC4CCCC2C43)C2=CCC(c3ccoc3)C12 CO;CC(=O)C;CC=C(C)C;coc;COC IMPPAT3_PHYID004267 CID_11334829 Nimbidiol nimbidiol|Nimbidiol CID_11334829 CHEMBL202413 ZINC000015114177 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(O)c(c2)O)C O=CC[C@H]CC)C)CCC[C@@]6cc%10ccO)cc6)O))))))C InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1 JMBKXUYCBVKSSY-DOTOQJQBSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID004268 CID_14563366 Nimbolicin nimbolicin|Nimbolicin CID_14563366 OC1OC2CC(C(=C2C2(C(C1)C1(C)C(OC(=O)C(=C)C)CC(C3(C1C(C2OC(=O)/C=C/c1ccccc1)OC3)C)OC(=O)C)C)C)c1ccoc1 OCOCCCC=C5CCC%10)CC)COC=O)C=C)C))))CCCC6CC%10OC=O)/C=C/cccccc6)))))))))))OC5))))C))OC=O)C))))))))C)))C))cccoc5 InChI=1S/C41H48O10/c1-22(2)38(45)50-31-19-30(48-24(4)42)39(5)21-47-35-36(39)40(31,6)29-18-33(44)49-28-17-27(26-15-16-46-20-26)23(3)34(28)41(29,7)37(35)51-32(43)14-13-25-11-9-8-10-12-25/h8-16,20,27-31,33,35-37,44H,1,17-19,21H2,2-7H3/b14-13+ KGJBTXSQLRRSAE-BUHFOSPRSA-N CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCCC5CC(C6CCCC6)CC5C41)C32 OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCOC5CC(C6CCOC6)CC5C41)C32 O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 COC(O)C;CC(=C(C)C)C;C=C(C)C(=O)OC;c/C=C/C(=O)OC;COC;COC(C)=O;coc IMPPAT3_PHYID004269 CID_6437066 Salannin Salannin|salannin|salanin CID_6437066 CHEMBL3823041 CHEBI:67309 SCHEMBL19588463 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))OC=O)C InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 CJHBVBNPNXOWBA-REXVOHEDSA-N C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 COC(C)=O;coc;COC;CC(=O)OC;C/C=C(\C)C(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID004270 CID_44575793 (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one melianone CID_44575793 CHEMBL486466 ZINC000049872491 O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C O[C@@H]O[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))[C@@H]OC3C)C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,24-,25+,28+,29-,30+/m0/s1 ZWXPNDUTGNVQEU-STEPOWRLSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)C1 CO[C@@H](O)C;CC=C(C)C;CC(=O)C;CC1(C)O[C@H]1C IMPPAT3_PHYID004271 CID_101930511 Azedarachin A azedarachin a CID_101930511 CCC(C(=O)O[C@@H]1OC[C@@]23[C@H]([C@@]1(C)[C@H](OC(=O)C)C[C@@H]2O)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C CCCC=O)O[C@@H]OC[C@@][C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H]6O)))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-29(4)19-11-20(35)31(6)25(32(19,14-41-28)21(36)12-22(29)42-16(3)34)24(37)26(38)30(5)18(17-8-9-40-13-17)10-23-33(30,31)44-23/h8-9,13,15,18-23,25-26,28,35-36,38H,7,10-12,14H2,1-6H3/t15?,18-,19-,20+,21-,22+,23+,25-,26-,28-,29-,30+,31+,32+,33+/m0/s1 GFWAUGVHDIJBDI-SMRKTTIESA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 C[C@H]1O[C@@]1(C)C;CO[C@@H](OC(C)=O)C;coc;CO;CC(=O)OC;CC(=O)C IMPPAT3_PHYID004272 CID_102586008 Azedarachin B azedarachin b CID_102586008 CC(=O)O[C@@H]1C[C@H](O)[C@]23[C@H]([C@]1(C)[C@@H](OC2)OC(=O)C(C)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O CC=O)O[C@@H]C[C@H]O)[C@][C@H][C@]6C)[C@@H]OC6))OC=O)CC)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O InChI=1S/C32H42O11/c1-14(2)26(38)42-27-28(4)18-10-19(34)30(6)24(31(18,13-40-27)20(35)11-21(28)41-15(3)33)23(36)25(37)29(5)17(16-7-8-39-12-16)9-22-32(29,30)43-22/h7-8,12,14,17-22,24-25,27,34-35,37H,9-11,13H2,1-6H3/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+,32+/m0/s1 IWWHKSITDUTKRB-JRWPYURWSA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 C[C@H]1O[C@@]1(C)C;CC(=O)OC;coc;CO;CO[C@@H](OC(C)=O)C;CC(=O)C IMPPAT3_PHYID004273 CID_10348330 Azedarachin C azedarachin c CID_10348330 ZINC000255230805 CC(=O)O[C@@H]1C[C@H](O)[C@]23[C@H]([C@@]1(C)[C@@H](OC2)OC(=O)C(C)C)C[C@H]([C@@]1([C@@H]3C(=O)C[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O CC=O)O[C@@H]C[C@H]O)[C@][C@H][C@@]6C)[C@@H]OC6))OC=O)CC)C))))))C[C@H][C@@][C@@H]6C=O)C[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O InChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18-,20-,21+,22-,23+,24+,25-,27-,28-,29+,30+,31+,32+/m0/s1 LYPRXGBHIMCFLS-DFRPONFISA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CC(=O)OC;coc;CO;CO[C@@H](OC(C)=O)C;CC(=O)C;C[C@H]1O[C@@]1(C)C IMPPAT3_PHYID004274 CID_101289709 (2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol melianol CID_101289709 ZINC000070450966 O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)[C@@H]1OC1(C)C O[C@@H]O[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))[C@@H]OC3C)C InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25+,28+,29-,30+/m0/s1 DABHSVCBZNIZDT-JJDPDEBESA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21 C1=C2C(CCC3C2CCC3C2COC(C3CO3)C2)C2CCCCC2C1 CO[C@@H](O)C;CC=C(C)C;CO;CC1(C)O[C@H]1C IMPPAT3_PHYID004275 CID_6438693 Melianoninol melianoninol|Melianoninol CID_6438693 O=C/C=C/c1cc(OC)c(cc1O)[C@@H]1Oc2c([C@@H]1CO)cc(cc2)OC O=C/C=C/cccOC))ccc6O)))[C@@H]Occ[C@@H]5CO)))cccc6))OC InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1 UYQOLTUJESFUSW-ZLSGJYCMSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C=O;cOC;cO;CO IMPPAT3_PHYID004276 CID_177828322 trichilin d trichilin d|trichilin d|trichilins d CID_177828322 CC[C@@H](C(=O)O[C@@H]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C CC[C@@H]C=O)O[C@@H]OC[C@@][C@H][C@]6C)[C@H]OC=O)C)))[C@@H][C@@H]6O))OC=O)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19-,20-,21+,22+,24+,25-,26-,27-,28+,30-,31+,32+,33+,34-,35+/m0/s1 AYBKFVIPPCLFDH-PBJATKKESA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CO[C@@H](OC(C)=O)C;CC(=O)OC;CO;CC(=O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID004277 CID_15966088 Trichilin H trichilin h|Trichilin H|trichilins h CID_15966088 CC(=O)O[C@@H]1[C@H](O)[C@]23COC([C@]([C@@H]1OC(=O)C)([C@@H]3C[C@H]([C@@]1([C@@H]2C(=O)[C@H](OC(=O)C)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C)OC(=O)C(C)C CC=O)O[C@@H][C@H]O)[C@@]COC[C@][C@@H]8OC=O)C))))[C@@H]6C[C@H][C@@][C@@H]%10C=O)[C@H]OC=O)C)))[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))C))OC=O)CC)C InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32-,33+,34+,35-,36+/m0/s1 ZXYBAVNFURYQBW-BWEHSJAESA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CC(=O)OC;CO;COC(OC(C)=O)C;CC(=O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID004278 CID_12308714 Azadiradione azadiradione|azadiradione CID_12308714 CHEMBL1215754 CHEBI:67280 ZINC000031495483 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1 KWAMDQVQFVBEAU-HMWIRDDCSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)OC;CC1=CC(=O)CC1;coc;CC(=O)C=CC IMPPAT3_PHYID004279 CID_10906239 Azadirone azadirone|azadirone CID_10906239 CHEMBL1215753 CHEBI:76293 ZINC000027330480 SCHEMBL2145948 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1 XXIKKMLIDXLAIK-RFKFVWFBSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 CC(=O)OC;CC=C(C)C;coc;CC(=O)C=CC IMPPAT3_PHYID004280 CID_10505484 6-Deacetylnimbin deacetylnimbin|desacetylnimbin|Deacetylnimbin|desacetylnimbin|nimbin, 6-deacetyl CID_10505484 CHEMBL1774398 CHEBI:67305 ZINC000008382509 MolPort-003-811-433 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))O InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1 CTBHKOAPXBDFPX-PQYHCQQJSA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 COC(C)=O;CO;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004281 CID_49863985 Epoxyazadiradione epoxyazadiradione|nimbinin CID_49863985 CHEMBL1214684 CHEBI:67285 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C CC=O)O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)[C@H][C@@]6CC%10))C))cccoc5))))))))))))C InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1 NEYCGDYQBQONFC-GGPFZBFUSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)C(C)C4CC432)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)C(O)C4OC324)C1 O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)C(=O)C4OC423)C1 CC(=O)OC;CC(=O)C=CC;C[C@]12CCC(=O)[C@H]1O2;coc IMPPAT3_PHYID004282 CID_101289833 Meldenin meldenin CID_101289833 CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@@]1(C2=CC[C@H]1c1ccoc1)C CC=O)O[C@H][C@@H]O)[C@]C)[C@@H][C@@][C@@H]6CC)C)C=O)CC6)))))C))CC[C@@]C6=CC[C@H]5cccoc5)))))))))C InChI=1S/C28H38O5/c1-16(29)33-22-23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,6)24(22)31/h8,11,14-15,18,20,22-24,31H,7,9-10,12-13H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1 KKBYMJHRFVZUIQ-XMLHTYRRSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1CCC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 CC(=O)OC;CO;CC(=O)C;CC=C(C)C;coc IMPPAT3_PHYID004283 CID_101650343 (1S)-1-[(2R,4S,5R)-5-hydroxy-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol meliantriol CID_101650343 ZINC000255219692 O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)[C@@H](C(O)(C)C)O O[C@@H]O[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))[C@@H]CO)C)C))O InChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25+,28+,29-,30+/m0/s1 IKJQENAHDRKFKL-JJDPDEBESA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21 C1=C2C(CCC3C2CCC3C2CCOC2)C2CCCCC2C1 CO[C@@H](O)C;CO;CC=C(C)C IMPPAT3_PHYID004284 CID_185704 Salannic acid salannic (nimbidic) acid|salannic acid|Nimbidic acid|Salannic acid|nimbidic acid|nimbidic acid CID_185704 ZINC000100501932 OC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@@]3(C)CO2)O OC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)[C@@H]O)C[C@H][C@@]6C)CO9)))O InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1 QMEMRUDWBPMCGJ-SRSHEJQUSA-N C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 CC(=O)O;CO;COC;CC(=C(C)C)C;coc IMPPAT3_PHYID004285 CID_100017 Methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate nimbolide|Nimbolide CID_100017 CHEMBL1968854 SCHEMBL16561839 MolPort-046-692-889 COC(=O)CC1C2(C)C(OC3C2=C(C)C(C3)c2cocc2)C2C3C1(C)C(=O)C=CC3(C)C(=O)O2 COC=O)CCCC)COCC5=CC)CC5)ccocc5))))))))))CCC6C)C=O)C=CC6C)C=O)O9 InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3 JZIQWNPPBKFOPT-UHFFFAOYSA-N CC1CC2C3CC4CC(C5CCCC5)CC4C3CC3C(C)CCC1C32 OC1CCC2C(O)OC3C4OC5CC(C6CCOC6)CC5C4CC1C23 O=C1OC2C3OC4CC(c5ccoc5)C=C4C3CC3C(=O)C=CC1C32 COC(=O)C;COC(C)=O;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004286 CID_101650373 [(1R,2R,5R,6R,10R,11S,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate nimbolin a|nimbolin a CID_101650373 O=C(O[C@@H]1C2OC[C@]3(C2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(CC2)C)c1cocc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 O=CO[C@@H]COC[C@]C5[C@][C@@H][C@]9C)C=CC[C@H][C@]5CC9))C))ccocc5)))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6 InChI=1S/C39H46O8/c1-23(40)45-30-20-31(46-24(2)41)39(6)29-16-18-36(3)27(26-17-19-43-21-26)13-14-28(36)38(29,5)35(33-34(39)37(30,4)22-44-33)47-32(42)15-12-25-10-8-7-9-11-25/h7-12,14-15,17,19,21,27,29-31,33-35H,13,16,18,20,22H2,1-6H3/b15-12+/t27-,29-,30+,31-,33?,34?,35+,36+,37+,38-,39-/m0/s1 GQNAMBZGINRMBH-IBOKIDTJSA-N CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCC5C(C6CCCC6)CCC5C41)C32 OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCC5C(C6CCOC6)CCC5C41)C32 O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCC5C(=CCC5c5ccoc5)C41)C32 c/C=C/C(=O)OC;CC(=O)OC;COC;CC=C(C)C;coc IMPPAT3_PHYID004287 CID_6443005 Nimbolin B nimbolin b|Nimbolin B|nimbolin b CID_6443005 O=C(OC1C2OCC3(C2C(C2C1(C)C1=C(C)C(CC1OC(C2)O)c1cocc1)(C)C(CC3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 O=COCCOCCC5CCC9C)C=CC)CCC5OCC%10)O)))))ccocc5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6 InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+ YVGHEOPJZLXYKH-OUKQBFOZSA-N CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCCC5CC(C6CCCC6)CC5C41)C32 OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCOC5CC(C6CCOC6)CC5C41)C32 O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 c/C=C/C(=O)OC;COC(C)=O;COC;CC(=C(C)C)C;COC(O)C;coc IMPPAT3_PHYID004288 CID_12308716 17-Epiazadiradione 17-epiazadiradione|Epiazadiradione, 17-|azadiradione, 17-epi CID_12308716 CHEMBL1774392 CHEBI:67287 ZINC000031168369 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1 KWAMDQVQFVBEAU-ZRCRZKIJSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)OC;CC1=CC(=O)CC1;coc;CC(=O)C=CC IMPPAT3_PHYID004289 CID_52951892 17-Hydroxyazadiradione 17-b-hydroxyazadiradione|17-hydroxyazadiradione|17-oh-azadiradione|17beta-hydroxyazadiradione|17beta-oh-azadiradione|17-β-hydroxyazadiradione|azadiradione, 17-hydroxy CID_52951892 CHEMBL1774390 CHEBI:67284 ZINC000071317492 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@@][C@@]5CC9))C))O)cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1 QXKHBVSTPRHRQV-CWUDDJIGSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)OC;CC1=CC(=O)CC1;CO;coc;CC(=O)C=CC IMPPAT3_PHYID004290 CID_53754390 Campestan-3-one 4-campesten-3-one CID_53754390 SCHEMBL3722665 O=C1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C O=CCC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 DDJMOMHMVFXEQF-XHTKMIFXSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 CC(=O)C IMPPAT3_PHYID004291 CID_71300386 7-Deacetoxy-7-oxogedunin 7-deacetyl-7-oxogedunin|Gedunin, 7-deacetoxy-7 oxo|Gedunin, 7-deacetyl -7-oxo|Gedunin, 7-oxo, 7-deacetyl|7-deacetoxy-7-oxogedunin|7-deacetoxy-7-oxogedunin|7-deacetyl -7-oxogedunin CID_71300386 O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C[C@@H]3[C@](C1CC2)(C)C=CC(=O)C3(C)C)C O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C[C@@H][C@]C6CC%10)))C)C=CC=O)C6C)C)))))))))))C InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1 PMISPNORJONCHB-LLWDQIFWSA-N CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1C=CC2C(C1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 C[C@]12CCOC(=O)[C@H]1O2;coc;CC(=O)C;CC(=O)C=CC IMPPAT3_PHYID004292 CID_21594790 Cycloeucalenone cycloeucalenone|cycloeucalenone|Cycloeucalenone CID_21594790 CHEMBL225754 CHEBI:142915 ZINC000028646954 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@H]2C)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@H]6C))))))))))))))C)))))C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 NFRXSIOHGADFRG-MEMZBLDGSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID004293 CID_15560423 Kulactone kulactone|Kulactone CID_15560423 CHEMBL464664 CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1 ZIVZDNPCRURPNL-QCWHEMHRSA-N CC1CCC2C(CCC3C2CCC2C4CC(C)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC(O)OC4CC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CC3OC(=O)CC32)C1 CC=C(C)C;COC(=O)C;CC(=O)C IMPPAT3_PHYID004294 CID_44567124 Kulinone kulinone|Kulinone CID_44567124 CHEMBL464491 CHEBI:70528 CC(=CCC[C@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C CC=CCC[C@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1 YORJEFOAAXJWIS-QOXWJFHWSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID004295 CID_101289844 Kulolactone kulolactone|Kulolactone CID_101289844 ZINC000095912670 CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(C2)C)C CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))[C@]6C9)C)))))))))))))))C InChI=1S/C30H46O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,24-,25-,28-,29+,30-/m1/s1 AYOVZEOJTGGNGA-OLODJNEFSA-N CC1CC2CC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1 O=C1CC2C(CC3C4=CCC5CCCCC5C4CCC32)O1 CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID004296 CID_101277363 Melianin A melianin a|Melianin A CID_101277363 ZINC000255280994 CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)c3ccccc3)C[C@@H]([C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C)C)OC(=O)C CC=O)O[C@@H]C[C@H]CC)C)[C@H]OC=O)cccccc6))))))))C[C@@H][C@@]6[C@@H][C@]%10C)C=CC[C@H][C@@]5CC9))C))[C@H]CO[C@H][C@@H]C6)O))CO)C)C))))))))))))C))OC=O)C InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(45)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(47-22-26)38(5,6)46/h10-14,16,26-28,30-35,44,46H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35-,39+,40+,41-/m1/s1 XNGZDMDUXPOASU-LLMUJASKSA-N CC(CC1CCC2C(CCC3C2CCC2C(C4CCCCC4)CCC23)C1)C1CCCCC1 OC(OC1CCC2C(CCC3C2CCC2C(C4CCCOC4)CCC23)C1)C1CCCCC1 O=C(OC1CCC2C(CCC3C4=CCC(C5CCCOC5)C4CCC32)C1)c1ccccc1 CC(=O)OC;COC;CO;cC(=O)OC;CC=C(C)C IMPPAT3_PHYID004297 CID_15427646 melianin B melianin b CID_15427646 CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)C1COC([C@H]([C@@H](C1)O)O)(C)C)(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)OC(=O)c1ccccc1 CC=O)O[C@@H]C[C@@H][C@@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))CCOC[C@H][C@@H]C7)O))O))C)C)))))))))))C)[C@@H]OC=O)C)))C[C@H]C6C)C))OC=O)cccccc6 InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26?,27-,28+,30-,31-,32+,33+,34-,35-,39-,40-,41-/m0/s1 LCWARTZNQSKAAQ-VBAOANQZSA-N CC(CC1CCC2C(CCC3C2CCC2C(C4CCCCCC4)CCC23)C1)C1CCCCC1 OC(OC1CCC2C(CCC3C2CCC2C(C4CCCCOC4)CCC23)C1)C1CCCCC1 O=C(OC1CCC2C(CCC3C4=CCC(C5CCCCOC5)C4CCC32)C1)c1ccccc1 CC(=O)OC;cC(=O)OC;CC=C(C)C;COC;CO IMPPAT3_PHYID004298 CHEMSPIDER_4477657 Melicitrin Melicitrin Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O OcccO)ccc6)occc6=O))O))cccO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))ccc6)O))O InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1 FRXOVWDFSLBWFC-QVNURTARSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID004299 CID_44567123 Methyl kulonate methyl kulonate|Methyl kulonate|methylkulonate CID_44567123 CHEMBL517173 CHEBI:70529 COC(=O)[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC=C(C)C COC=O)[C@@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCC=CC)C InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,29-,30+,31-/m1/s1 ZLOYHDGVJFCYJK-RLIKWOGQSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;COC(C)=O;CO;CC(=O)C IMPPAT3_PHYID004300 CID_125468 Tiglic acid tiglic acid CID_125468 CHEMBL52416 CHEBI:9592 ZINC000000897443 I5792N03HC SCHEMBL15042 MolPort-001-766-679 C/C(=C\C)/C(=O)O C/C=C\C))/C=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ UIERETOOQGIECD-ONEGZZNKSA-N C/C=C(\C)C(=O)O IMPPAT3_PHYID004301 CID_102090424 Vilasinin vilasinin CID_102090424 O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C InChI=1S/C26H36O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,8,10,12,15,17-22,27-29H,5,7,9,11,13H2,1-4H3/t15-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m0/s1 ISOLELCWKGNNOX-BMRYGCEKSA-N C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 CO;CC=C(C)C;coc;COC IMPPAT3_PHYID004302 CID_52952216 6-Acetylnimbandiol 6-o-acetyl-nimbandiol|6-o-acetylnimbandiol|6-O-acetylnimbandiol|nimbandiol, 6-o-acetyl CID_52952216 CHEBI:67306 ZINC000096085755 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)O)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)O)))))))OC=O)C InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1 PWFKLZWNGVGKBA-WETHXUPTSA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 CC(=O)OC;COC(C)=O;COC;CC(=C(C)C)C;coc;CC=CC(=O)C;CO IMPPAT3_PHYID004303 CID_76316558 Isomeldenin isomeldenin|Isomeldenin CID_76316558 CHEMBL2288863 CC(=O)OC1[C@H](O)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)CCC(=O)C2(C)C CC=O)OC[C@H]O)[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)CCC=O)C6C)C InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,11,14-15,18,20,22-24,31H,7,9-10,12-13H2,1-6H3/t18-,20+,22+,23-,24?,26-,27+,28-/m0/s1 KRGKDQUGJXDINQ-GOSWNXTOSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1CCC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 COC(C)=O;CO;CC=C(C)C;coc;CC(=O)C IMPPAT3_PHYID004304 CID_157277 2H-Cyclopenta(b)naphtho(2,3-d)furan-10-carboxylic acid,2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5,6-dihydroxy-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aS,4aS,5R,5aS,6R,9aR,10S,10aR)- nimbandiol CID_157277 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@@]1(C)C(=O)C=C[C@@]2(C)O)O COC=O)C[C@H][C@@]C)[C@H]O[C@@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@@]6C)C=O)C=C[C@@]6C)O)))))))O InChI=1S/C26H32O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)26(4)17(11-19(28)31-5)25(3)18(27)6-8-24(2,30)22(25)21(29)23(26)33-16/h6-9,12,15-17,21-23,29-30H,10-11H2,1-5H3/t15-,16+,17-,21-,22+,23-,24-,25-,26-/m1/s1 PFQPGZDVNHHXLR-DRHPPGAKSA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 CO;COC(C)=O;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004305 CID_44715635 Nimbinene nimbinene|Nimbinene CID_44715635 COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@@H](C2[C@]1(C)C(=O)CC=C2C)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]OCC5=CC)[C@@H]C5)ccocc5))))))))))[C@@H]C[C@]6C)C=O)CC=C6C)))))))OC=O)C InChI=1S/C28H34O7/c1-14-7-8-21(30)27(4)20(12-22(31)32-6)28(5)24-15(2)18(17-9-10-33-13-17)11-19(24)35-26(28)25(23(14)27)34-16(3)29/h7,9-10,13,18-20,23,25-26H,8,11-12H2,1-6H3/t18-,19?,20-,23?,25-,26-,27+,28-/m1/s1 TXDYFFZJOSDMMR-CFMVMBKJSA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1CC=CC2CC3OC4CC(c5ccoc5)C=C4C3CC12 CC(=O)OC;COC(C)=O;COC;CC(=C(C)C)C;coc;CC(=O)C;CC=C(C)C IMPPAT3_PHYID004306 CID_184937 Nimolicinol nimolicinol|Nimolicinol CID_184937 CHEMBL1774406 CHEBI:67298 ZINC000005663695 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)O[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)O[C@][C@@]6CC%10))C))O)cccoc5))))))))))))C)C=CC=O)C6C)C InChI=1S/C28H34O7/c1-16(29)34-22-13-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,22)6)14-23(31)35-28(26,32)17-9-12-33-15-17/h8-10,12,14-15,18-19,22,32H,7,11,13H2,1-6H3/t18-,19+,22-,25-,26-,27-,28-/m1/s1 VXKRRVRNHBWLTO-VBPYNQNZSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)CC23)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1 CC(=O)OC;c[C@]1(O)CC(=CC(=O)O1)C;coc;CC(=O)C=CC IMPPAT3_PHYID004307 CID_237332 5-Hydroxymethylfurfural 5-(hydroxymethyl)furfural|5-hydroxymethyl furfural|5-hydroxymethyl-2-furfural|5-hydroxymethyl-2-furfuraldehyde|5-hydroxymethylfurfural|5-(Hydroxymethyl)furfural CID_237332 CHEMBL185885 CHEBI:412516 ZINC000000900788 70ETD81LF0 SCHEMBL19176 MolPort-001-770-174 OCc1ccc(o1)C=O OCcccco5)C=O InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 NOEGNKMFWQHSLB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;cC=O;coc IMPPAT3_PHYID004308 CID_189727 (4bS,8aR)-2,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-3-carboxylic Acid isomargolonone|Isomargolonone|margolonone, iso CID_189727 O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(C(=O)O)c(c1)C)C O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC=O)O))cc6)C)))))))))C InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1 WRYXIZJRAKUGEP-HNAYVOBHSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CC(=O)C;cC(=O)C;cC(=O)O IMPPAT3_PHYID004309 CAS_105377-74-0 Isomargosinolide isomargosinolide COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](C[C@H]3O[C@@H]2[C@@H]2[C@@H]3[C@]1(C)C=CC(=O)[C@@]3(C)CO2)C1=CC(=O)OC1O COC=O)C[C@H][C@]C)C=CC)[C@@H]C[C@H]5O[C@@H]8[C@@H][C@@H][C@]%12C)C=CC=O)[C@@]6C)CO9)))))))))))))C=CC=O)OC5O InChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,21-24,31H,8,10-11H2,1-5H3/t13-,15-,16-,21+,22-,23-,24?,25-,26-,27-/m1/s1 JKKKCIDRWJBQJW-DCSJMUKMSA-N CC1CCC(C2CC3CC4C(CC5CCC(C)C6CCC4C56)C3C2)C1 OC1CC(C2CC3OC4C(CC5CCC(O)C6COC4C56)C3C2)CO1 O=C1C=C(C2C=C3C(C2)OC2C3CC3C=CC(=O)C4COC2C34)CO1 CC1=CC(=O)OC1O;COC(C)=O;CC(=C(C)C)C;COC;CC=CC(=O)C IMPPAT3_PHYID004310 CID_5353609 Methyl 2,5-dihydroxycinnamate methyl 25-dihydroxycinnamate|methyl grevillate CID_5353609 CHEMBL17329 CHEBI:84089 ZINC000002504592 SCHEMBL343784 MolPort-003-848-860 COC(=O)/C=C/c1cc(O)ccc1O COC=O)/C=C/cccO)ccc6O InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+ BQCNSTFWSKOWMA-GORDUTHDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID004311 CID_14492795 5,7-Dihydroxy-4'-methoxy-8,3'-di-C-prenylflavanone nimbaflavone|nimbaflavones|Nimbaflavone|nimba flavone CID_14492795 COc1ccc(cc1CC=C(C)C)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O COcccccc6CC=CC)C))))))CCC=O)ccO6)cCC=CC)C))))ccc6O)))O InChI=1S/C26H30O5/c1-15(2)6-8-17-12-18(9-11-23(17)30-5)24-14-22(29)25-21(28)13-20(27)19(26(25)31-24)10-7-16(3)4/h6-7,9,11-13,24,27-28H,8,10,14H2,1-5H3 UJHSMBNEFBESCZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;CC=C(C)C;cC(=O)C;cO IMPPAT3_PHYID004312 CID_14194023 Nimbanal nimbanal|Nimbanal CID_14194023 ZINC000077311551 SCHEMBL22091576 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C=O)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O))))))))OC=O)C InChI=1S/C29H34O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13-14,18-20,24-26H,11-12H2,1-6H3/t18-,19-,20-,24-,25+,26-,27+,28+,29-/m1/s1 KTZMJZLZKQMODA-AGKCECBESA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 CC=O;COC(C)=O;CC(=O)OC;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004313 CID_189403 (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione nimbinone|Nimbinone CID_189403 O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(O)c(c1)C)C O=CCC[C@][C@H]C6C)C))CC=O)cc6ccO)cc6)C)))))))))C InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-8,15,19H,5-6,9H2,1-4H3/t15-,18+/m0/s1 MMQUEGKYQBCKLZ-MAUKXSAKSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CC(=O)C;cC(=O)C;cO IMPPAT3_PHYID004314 CID_189404 (4aS,10aR)-7-hydroxy-1,1,4a,6-tetramethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione nimbione|Nimbione CID_189404 O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(C)c(c1)O)C O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC)cc6)O)))))))))C InChI=1S/C18H22O3/c1-10-7-12-11(8-13(10)19)14(20)9-15-17(2,3)16(21)5-6-18(12,15)4/h7-8,15,19H,5-6,9H2,1-4H3/t15-,18+/m0/s1 LADNAJMEYZHPOD-MAUKXSAKSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CC(=O)C;cC(=O)C;cO IMPPAT3_PHYID004315 CID_189704 Nimbionol nimbionol|Nimbionol CID_189704 COc1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O COcccC=O)C[C@@H][C@]c6cc%10O))))C)CC[C@@H]C6C)C))O InChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3/t15-,16-,18+/m0/s1 JKTSDLANZJEZMK-XYJFISCASA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cOC;cC(=O)C;cO;CO IMPPAT3_PHYID004316 CID_189706 Nimbionone Nimbionone CID_189706 COc1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C COcccC=O)C[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C InChI=1S/C18H22O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15,20H,5-6,9H2,1-4H3/t15-,18+/m0/s1 GIRUCUXRCNBFOL-MAUKXSAKSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 cOC;cC(=O)C;cO;CC(=O)C IMPPAT3_PHYID004317 CAS_97343-95-8 Nimbochalcin nimbochalcin CCOCc1c(CCC(=O)c2c(C)cc(cc2C(=O)OCC)O)c(O)c(c(c1O)O)O CCOCccCCC=O)ccC)cccc6C=O)OCC))))))O))))))))cO)ccc6O))O))O InChI=1S/C22H26O9/c1-4-30-10-15-13(18(25)20(27)21(28)19(15)26)6-7-16(24)17-11(3)8-12(23)9-14(17)22(29)31-5-2/h8-9,23,25-28H,4-7,10H2,1-3H3 VYWOLBGGRZSANX-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 COC;cC(C)=O;cC(=O)OC;cO IMPPAT3_PHYID004318 CID_13875741 Nimbocinol nimbocinol|Nimbocinol CID_13875741 CHEMBL1774401 CHEBI:67281 ZINC000071317135 O=C1C=C2[C@@]([C@@H]1c1ccoc1)(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C O=CC=C[C@@][C@@H]5cccoc5))))))C)CC[C@H][C@@]6C)[C@H]O)C[C@@H][C@]6C)C=CC=O)C6C)C InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1 BAMHPKTZTBFUOH-WWBRISJOSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC1=CC(=O)CC1;coc;CO;CC(=O)C=CC IMPPAT3_PHYID004319 CID_13875774 Nimbocinolide nimbocinolide|Nimbocinolide CID_13875774 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1([C@H]([C@H]3OC(=O)C(O)(C)C)O)C)C1=CC(OC1=O)O)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5[C@H][C@H]9OC=O)CO)C)C)))))O))C))C=CCOC5=O)))O))))))))))C)C=CC=O)C6C)C InChI=1S/C32H42O10/c1-15(33)40-21-14-19-28(2,3)20(34)11-12-30(19,6)24-23(42-27(38)29(4,5)39)25(36)31(7)17(9-10-18(31)32(21,24)8)16-13-22(35)41-26(16)37/h10-13,17,19,21-25,35-36,39H,9,14H2,1-8H3/t17-,19-,21+,22?,23-,24+,25-,30-,31-,32+/m0/s1 BQVRARANLWBOLS-IXTPREFVSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4C)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4O)CCC32)C1 O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5=O)C4CCC32)C1 CC(=O)OC;CC=C(C)C;CO;CC1=CC(O)OC1=O;CC(=O)C=CC IMPPAT3_PHYID004320 CID_184503 (9R,10R,13S,14S,17R)-17-[(2R)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-2,3-dihydrofuran-4-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one nimbocinone|Nimbocinone CID_184503 OC[C@@H]([C@H]([C@@H]1OC=C(C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)O)C OC[C@@H][C@H][C@@H]OC=CC5)[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))O))C InChI=1S/C30H46O4/c1-18(16-31)26(33)23-15-19(17-34-23)20-9-13-30(6)22-7-8-24-27(2,3)25(32)11-12-28(24,4)21(22)10-14-29(20,30)5/h7,17-18,20-21,23-24,26,31,33H,8-16H2,1-6H3/t18-,20-,21-,23+,24?,26+,28+,29-,30+/m0/s1 AIPJHGJDKFLPMI-GAWIFWETSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C(C4=COCC4)CCC32)C1 CO;CC1=COCC1;CC=C(C)C;CC(=O)C IMPPAT3_PHYID004321 CID_13819214 1-Cinnamoylmelianolone 1-cinnamoylmelianolone|1-cinnamoylmelianolone|1-cinnamoyl melianolone CID_13819214 OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]1[C@H](OC3)[C@H]([C@]([C@@H]2C(=O)C)(C)[C@@]12O[C@@]2(C)[C@@H]2C[C@@H]1O[C@@H]1[C@]2(O)C=CO1)O)C)O OC[C@@][C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H]OC5))[C@H][C@][C@@H]%10C=O)C)))C)[C@]O[C@@]3C)[C@@H]C[C@@H]6O[C@@H][C@]6O)C=CO5)))))))))))))O))))C))O InChI=1S/C35H42O11/c1-18(37)26-31(3,35-23-14-20(32(35,4)46-35)34(41)12-13-42-29(34)45-23)28(40)25-27-30(2,17-43-25)21(38)15-22(33(26,27)16-36)44-24(39)11-10-19-8-6-5-7-9-19/h5-13,20-23,25-29,36,38,40-41H,14-17H2,1-4H3/b11-10+/t20-,21+,22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-/m0/s1 RCIYJWQVHDPQSQ-YVYVCLNRSA-N CC(CCC1CCCCC1)CC1CCC2CCC3CC(C45CC4C4CC5CC5CCCC54)CC1C23 OC(CCC1CCCCC1)OC1CCC2COC3CC(C45OC4C4CC5OC5OCCC54)CC1C23 O=C(C=Cc1ccccc1)OC1CCC2COC3CC(C45OC4C4CC5OC5OC=CC54)CC1C23 CO;c/C=C/C(=O)OC;COC;CC(C)=O;C[C@@]1(C)O[C@]1(C)C;CO[C@@H]1CC=CO1 IMPPAT3_PHYID004322 CID_14467538 28-Deoxonimbolide 28-deoxonimbolide CID_14467538 CHEMBL485455 CHEBI:67307 ZINC000031460001 MolPort-039-338-284 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2 COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)C=O)C=C[C@@]6C)CO9 InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 CWGBIWRWBCYASK-LMHNVORZSA-N CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23 OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23 O=C1C=CC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23 COC;COC(C)=O;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004323 CID_76327056 11beta-Azadirachtin H 11beta-azadirachtin h|azadirachtin h CID_76327056 CHEMBL2272994 ZINC000169303399 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@H][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5))))))))))))))O))))))C=O)OC)))))))))\C InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25-,27+,28+,29+,30+,31+,32+,33+/m1/s1 ILMJTWSQVCYIKY-FAYCBZKRSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;CO[C@@H](O)C;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004324 CID_6442369 [(4R,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecan-14-yl] (E)-2-methylbut-2-enoate azadirachtin i CID_6442369 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3C41CO[C@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2CC1O[C@H]1[C@]2(O)C=CO1)O)C)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H]C6CO[C@H][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5))))))))))))))O))))))C)))))))\C InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19?,20+,21-,22-,23+,25+,26-,27+,28-,29-,30?,31-,32-/m0/s1 DTVGLMFEPSBEIA-JPALLTBASA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;CO[C@@H](O)C;COC;CO;C[C@@]1(C)O[C@@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID004325 CID_23256847 Azadirachtol azadirachtol|azadirachtol CID_23256847 CHEMBL504505 ZINC000049898855 COC(=O)[C@H]1OC[C@]23[C@@H]1[C@@](C)([C@@H]([C@H]1[C@H]3[C@@]([C@@H](C[C@@H]2O)O)(CO1)C(=O)OC)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1 COC=O)[C@H]OC[C@@][C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@@][C@@H]C[C@@H]%10O)))O))CO5))C=O)OC))))))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 InChI=1S/C28H36O13/c1-23(28-14-7-11(24(28,2)41-28)27(34)5-6-37-22(27)40-14)17-16(20(32)35-3)39-9-25(17)12(29)8-13(30)26(21(33)36-4)10-38-15(18(25)26)19(23)31/h5-6,11-19,22,29-31,34H,7-10H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,22+,23+,24+,25-,26+,27+,28+/m1/s1 KPVJTWLSYIGGCU-KZBRQISASA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 COC(C)=O;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID004326 CID_44567142 Azadirol azadirol CID_44567142 CHEMBL504422 ZINC000042804384 OC[C@H]([C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C[C@@H](C(=O)C(O)(C)C)O OC[C@H][C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))C[C@@H]C=O)CO)C)C)))O InChI=1S/C32H48O7/c1-18(34)39-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27(37)29(4,5)38/h10,12,14,19-21,23-24,26,33,35,38H,9,11,13,15-17H2,1-8H3/t19-,20+,21+,23-,24+,26-,30+,31-,32+/m1/s1 REBXJVOENPJSGD-NVLRHTLVSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1 CO;CC(C)=O;CC=C(C)C;CC(=O)OC;CC(=O)C=CC IMPPAT3_PHYID004327 CID_102588495 Limbocidin limbocidin|Limbocidin CID_102588495 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@]2([C@H]3[C@@]1(C)[C@H]1[C@H](O)[C@H](O)[C@]4([C@]5([C@]1(C)[C@@H]([C@H]3OC2)O)O[C@@H]5C(=O)[C@H]4C1=CC(=O)OC1=O)C)C)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@][C@H][C@@]6C)[C@H][C@H]O)[C@H]O)[C@][C@][C@]6C)[C@@H][C@H]%10OC%13)))O)))O[C@@H]3C=O)[C@H]6C=CC=O)OC5=O)))))))))))C)))))))C)))))))\C InChI=1S/C33H40O13/c1-8-12(2)27(40)44-16-10-15(43-13(3)34)29(4)11-42-21-23(29)30(16,5)22-20(37)24(38)31(6)18(14-9-17(35)45-28(14)41)19(36)26-33(31,46-26)32(22,7)25(21)39/h8-9,15-16,18,20-26,37-39H,10-11H2,1-7H3/b12-8+/t15-,16+,18-,20+,21+,22-,23+,24+,25-,26-,29+,30-,31+,32+,33-/m1/s1 AXNCEELXJOSUOL-IETUTBKHSA-N CC1CC(C)C(C2C(C)C3CC34C3CC5CCC6CCCC(C3CCC24)C65)C1 OC1CC(C2C(O)C3OC34C3CC5OCC6CCCC(C3CCC24)C65)C(O)O1 O=C1C=C(C2C(=O)C3OC34C2CCC2C3CCCC5COC(CC24)C53)C(=O)O1 C/C=C(\C)C(=O)OC;CC(=O)OC;CO;C[C@]12CCC(=O)[C@H]1O2;COC;CC1=CC(=O)OC1=O IMPPAT3_PHYID004328 CID_126566 Mahmoodin mahmoodin|Mahmoodin CID_126566 CHEMBL488927 ZINC000049878005 OCCO[C@]1(OC(=O)C=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)c1cocc1 OCCO[C@]OC=O)C=C[C@@]6C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))ccocc5 InChI=1S/C30H38O8/c1-18(32)37-24-15-21-26(2,3)23(33)8-10-27(21,4)20-7-11-28(5)22(29(20,24)6)16-25(34)38-30(28,36-14-12-31)19-9-13-35-17-19/h8-10,13,16-17,20-21,24,31H,7,11-12,14-15H2,1-6H3/t20-,21+,24-,27-,28-,29-,30+/m1/s1 HGUQPCAWIZIAKO-GALXXUDFSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)CC23)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1 CO;c[C@@]1(OC)CC(=CC(=O)O1)C;coc;CC(=O)OC;CC(=O)C=CC IMPPAT3_PHYID004329 CID_101529198 Margocilin margocilin|Margocilin CID_101529198 ZINC000013480895 CC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O)C CCcccC=O)C[C@@H][C@]c6cc%10O))))C)CC[C@@H]C6C)C))O)))))))))))C InChI=1S/C20H28O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17-18,21,23H,6-7,10H2,1-5H3/t17-,18-,20+/m0/s1 UXBNUAGRXXTYEY-CMKODMSKSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID004330 CID_101529197 Margocinin margocinin|Margocinin CID_101529197 OCC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C)C OCCcccC=O)C[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C))))))))))))C InChI=1S/C20H26O4/c1-11(10-21)12-7-13-14(8-15(12)22)20(4)6-5-18(24)19(2,3)17(20)9-16(13)23/h7-8,11,17,21-22H,5-6,9-10H2,1-4H3/t11?,17-,20+/m0/s1 WIKUREAQNLQTSC-KCBBYMOVSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CO;cC(=O)C;cO;CC(=O)C IMPPAT3_PHYID004331 CID_129754 Naheedin naheedin|Naheedin CID_129754 CCC([C@H]1O[C@@H]([C@H](C1)[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)O)C CCC[C@H]O[C@@H][C@H]C5)[C@@H]CC=C[C@@]5C)C[C@@H]O)[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C)))))))))))))))))))O))))C InChI=1S/C32H48O6/c1-9-17(2)22-14-19(28(36)38-22)20-10-11-23-31(20,7)16-21(34)27-30(6)13-12-25(35)29(4,5)24(30)15-26(32(23,27)8)37-18(3)33/h11-13,17,19-22,24,26-28,34,36H,9-10,14-16H2,1-8H3/t17?,19-,20+,21-,22+,24+,26-,27-,28+,30+,31+,32-/m1/s1 WDFBTQUPHDHIQD-YUOXBHLDSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 CC(=O)C=CC;CO[C@H](O)C;CC=C(C)C;CO;CC(=O)OC IMPPAT3_PHYID004332 CID_6442484 Nimbilin Nimbilin CID_6442484 C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C1(C)C1CC(O)OC4C(=C(C)C(C4)c4ccoc4)C1(C)C(C3OC2)OC(=O)/C=C/c1ccccc1)C)\C C/C=C/C=O)OCCCOC=O)C)))CCC6C)CCCO)OCC=CC)CC5)cccoc5)))))))C7C)CC%11OC%14)))OC=O)/C=C/cccccc6))))))))))))))))))))C)))))))\C InChI=1S/C42H50O10/c1-8-23(2)39(46)51-32-20-31(49-25(4)43)40(5)22-48-36-37(40)41(32,6)30-19-34(45)50-29-18-28(27-16-17-47-21-27)24(3)35(29)42(30,7)38(36)52-33(44)15-14-26-12-10-9-11-13-26/h8-17,21,28-32,34,36-38,45H,18-20,22H2,1-7H3/b15-14+,23-8+ NTNUMTAFBRLDAX-RJYQGEKKSA-N CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCCC5CC(C6CCCC6)CC5C41)C32 OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCOC5CC(C6CCOC6)CC5C41)C32 O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCOC5CC(c6ccoc6)C=C5C41)C32 C/C=C(\C)C(=O)OC;COC(C)=O;COC(O)C;CC(=C(C)C)C;coc;COC;c/C=C/C(=O)OC IMPPAT3_PHYID004333 CHEMSPIDER_10320665 Nimbinol Nimbinol COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)CO)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)CO))))))))OC=O)C InChI=1S/C29H36O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13,18-20,24-26,30H,11-12,14H2,1-6H3/t18-,19-,20-,24-,25+,26-,27+,28+,29-/m1/s1 BGEGLLQERXAQAK-AGKCECBESA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 CO;COC(C)=O;CC(=O)OC;COC;CC(=C(C)C)C;coc;CC=CC(=O)C IMPPAT3_PHYID004334 CID_180429 Nimolinin nimolinin|Nimolinin CID_180429 O=C1C[C@@]2(O)C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C O=CC[C@@]O)CC)C)CCC[C@@]6cc%10ccCC)C))cc6)O))))))C InChI=1S/C20H28O3/c1-12(2)13-9-14-15(10-16(13)21)19(5)8-6-7-18(3,4)20(19,23)11-17(14)22/h9-10,12,21,23H,6-8,11H2,1-5H3/t19-,20-/m1/s1 WOSMVRQDGSGWRR-WOJBJXKFSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;CO;cO IMPPAT3_PHYID004335 CID_91886694 2',3'-Dehydrosalannol 2',3'-dehydrosalannol|2’,3’-dehydrosalannol|2',3'-dehydrosalannol CID_91886694 ZINC000101387786 MolPort-039-052-688 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C=C(C)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O COC=O)C[C@@H][C@@]C)[C@@H]OC=O)C=CC)C)))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1 BGHFPZJLGAYVQC-QJBQBLRASA-N C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 COC(C)=O;coc;COC;CO;CC(C)=CC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID004336 CID_14458886 3-Deacetylsalannin 3-desacetylsalannin|3-desacetyl-salanin|salannin, 3-deacetyl|salannin, deacetyl CID_14458886 CHEMBL2270444 CHEBI:67311 ZINC000096085756 MolPort-039-141-923 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1 MJNRBOGIPLCVIM-LJEOTECVSA-N C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 COC(C)=O;coc;COC;CO;C/C=C(\C)C(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID004337 CID_177468348 Azadirachtanin azadirachtanin|azadirachtanin|azadirachtanin CID_177468348 CC(=O)O[C@@H]1OC[C@@]23C([C@]1(C)[C@H](OC(=O)C)C[C@@H]2O)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2(C1=CC[C@H]2c1ccoc1)C)C)O CC=O)O[C@@H]OC[C@@]C[C@]6C)[C@H]OC=O)C)))C[C@@H]6O)))))C[C@H][C@@][C@@H]6C=O)[C@H]OC=O)C)))[C@@]C6=CC[C@H]5cccoc5)))))))))C)))))C))O InChI=1S/C32H40O11/c1-15(33)41-24-12-23(37)32-14-40-28(43-17(3)35)31(24,6)21(32)11-22(36)30(5)20-8-7-19(18-9-10-39-13-18)29(20,4)27(42-16(2)34)25(38)26(30)32/h8-10,13,19,21-24,26-28,36-37H,7,11-12,14H2,1-6H3/t19-,21?,22+,23-,24+,26-,27-,28-,29-,30+,31+,32+/m0/s1 YQSXXKRVYCLMRM-WUOCKYMVSA-N CC1CC2C(C3CCCC3)CCC2C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CCC2C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(=CCC2c2ccoc2)C2CCC3C4CCCC3(COC4)C12 CC=C(C)C;CO[C@@H](OC(C)=O)C;coc;CO;CC(=O)OC;CC(=O)C IMPPAT3_PHYID004338 CID_102285346 Desacetylnimbinolide desacetylnimbinolide|desacetylnimbinolide CID_102285346 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(OC2=O)O)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))O InChI=1S/C28H34O10/c1-12-13(14-10-19(31)38-24(14)33)9-15-20(12)28(4)16(11-18(30)35-5)27(3)17(29)7-8-26(2,25(34)36-6)22(27)21(32)23(28)37-15/h7-8,10,13,15-16,19,21-23,31-32H,9,11H2,1-6H3/t13-,15-,16-,19?,21-,22+,23-,26-,27+,28-/m1/s1 BVQNIBAODYOZFD-YLUOUPASSA-N CC1CCCC1C1CC2CC3CC4CCCC(C)C4CC3C2C1 OC1CCCC2CC3OC4CC(C5CCOC5O)CC4C3CC12 O=C1OCC=C1C1C=C2C(C1)OC1CC3CC=CC(=O)C3CC21 COC(C)=O;COC;CC(=C(C)C)C;CC1=CC(O)OC1=O;CC=CC(=O)C;CO IMPPAT3_PHYID004339 CID_124039 Fraxinellone fraxinellone|Fraxinellone CID_124039 CHEMBL257170 ZINC000000265490 SCHEMBL17503653 MolPort-006-828-762 CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1 CC=CC=O)O[C@H][C@@]5CCC9)))C))ccocc5 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 XYYAFLHHHZVPRN-GXTWGEPZSA-N CC1CC(C2CCCC2)C2CCCCC12 OC1OC(C2CCOC2)C2CCCCC12 O=C1OC(c2ccoc2)C2CCCC=C12 CC(=C1CCOC1=O)C;coc IMPPAT3_PHYID004340 CID_101425842 Isoazadirolide isoazadirolide|azadirolide, iso CID_101425842 COC(=O)CC1C2(C)C(OC3C2=C(C)C(C3)C2=CC(=O)OC2O)C2C3C1(C)C(OC(=O)C=C(C)C)CC(C3(C)CO2)O COC=O)CCCC)COCC5=CC)CC5)C=CC=O)OC5O)))))))))))CCC6C)COC=O)C=CC)C)))))CCC6C)CO9)))O InChI=1S/C32H42O10/c1-14(2)8-23(35)41-21-12-20(33)30(4)13-39-26-27(30)31(21,5)19(11-22(34)38-7)32(6)25-15(3)16(9-18(25)40-28(26)32)17-10-24(36)42-29(17)37/h8,10,16,18-21,26-29,33,37H,9,11-13H2,1-7H3 LWHAGFHXOKLHEU-UHFFFAOYSA-N CC1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 OC1CC(C2CC3OC4C(CC5CCCC6COC4C65)C3C2)CO1 O=C1C=C(C2C=C3C(C2)OC2C3CC3CCCC4COC2C43)CO1 COC(C)=O;COC;CC(=C(C)C)C;CC1=CC(=O)OC1O;COC(=O)C=C(C)C;CO IMPPAT3_PHYID004341 CID_184310 [(5R,6R,7S,9R,10R,13S,17R)-6-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate isonimocinolide CID_184310 CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=CC[C@H]([C@]1(C)CC3)C1=CC(=O)OC1O)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@]5C)CC9)))C=CC=O)OC5O))))))))))))C)C=CC=O)C6C)C InChI=1S/C28H36O7/c1-14(29)34-23-21(32)22-25(2,3)19(30)10-12-27(22,5)18-9-11-26(4)16(7-8-17(26)28(18,23)6)15-13-20(31)35-24(15)33/h8,10,12-13,16,18,21-24,32-33H,7,9,11H2,1-6H3/t16-,18+,21+,22-,23+,24?,26-,27+,28?/m0/s1 UFRCPJTWTQCCQS-MESDDMLDSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1 CC(=O)OC;CO;CC=C(C)C;CC1=CC(=O)OC1O;CC(=O)C=CC IMPPAT3_PHYID004342 CID_188754 7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide isonimolide|nimolide, iso CID_188754 COC1C(OC(=O)C)C2(C)C3=CCC(C3(C)CCC2C2(C1C(C)(C)C(=O)C=C2)C)C1=CC(=O)OC1O COCCOC=O)C)))CC)C=CCCC5C)CCC9CC%13CC)C)C=O)C=C6)))))C))))))C=CC=O)OC5O InChI=1S/C29H38O7/c1-15(30)35-24-22(34-7)23-26(2,3)20(31)11-13-28(23,5)19-10-12-27(4)17(8-9-18(27)29(19,24)6)16-14-21(32)36-25(16)33/h9,11,13-14,17,19,22-25,33H,8,10,12H2,1-7H3 PKOYNOJAZZXAPP-UHFFFAOYSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1 CC1=CC(=O)OC1O;COC;COC(C)=O;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID004343 CID_189728 (4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic Acid margolone CID_189728 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(=O)O)c(c2)C)C O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC=O)O))cc6)C))))))C InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1 GIJYIDPOODRNAM-QFBILLFUSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cC(=O)O IMPPAT3_PHYID004344 CID_189726 Margolonone margolonone CID_189726 O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(C)c(c1)C(=O)O)C O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC)cc6)C=O)O))))))))))C InChI=1S/C19H22O4/c1-10-7-13-12(8-11(10)17(22)23)14(20)9-15-18(2,3)16(21)5-6-19(13,15)4/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1 NWRPENOOCXAGDV-HNAYVOBHSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 CC(=O)C;cC(=O)C;cC(=O)O IMPPAT3_PHYID004345 CHEMSPIDER_10298763 Margosinolide margosinolide COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(OC2=O)O)[C@H]2[C@@H]3[C@]1(C)C=CC(=O)[C@@]3(C)CO2 COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)C=CC=O)[C@@]6C)CO9 InChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19?,21-,22-,23-,25-,26-,27-/m1/s1 LUGYVZIXJLEPQF-CNNNJUAPSA-N CC1CCCC1C1CC2CC3C(CC4CCC(C)C5CCC3C45)C2C1 OC1CCC2CC3C4CC(C5CCOC5O)CC4OC3C3OCC1C23 O=C1OCC=C1C1C=C2C(C1)OC1C2CC2C=CC(=O)C3COC1C23 COC(C)=O;COC;CC(=C(C)C)C;CC1=CC(O)OC1=O;CC=CC(=O)C IMPPAT3_PHYID004346 CID_177090 Nimbosone nimbosone CID_177090 COc1cc2c(cc1C(=O)C)CC[C@@H]1[C@]2(C)CCCC1(C)C COcccccc6C=O)C))))CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H28O2/c1-13(21)15-11-14-7-8-18-19(2,3)9-6-10-20(18,4)16(14)12-17(15)22-5/h11-12,18H,6-10H2,1-5H3/t18-,20+/m0/s1 CAMSIQFCDJQXMD-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cC(C)=O;cOC IMPPAT3_PHYID004347 CID_6442906 [(4S,5R,6R,11R,12R,15S,16R,17Z)-17-(2,2-dihydroxyethylidene)-5-hydroxy-3,7,7,11,15-pentamethyl-8,18-dioxo-19-oxapentacyclo[14.3.1.02,15.03,12.06,11]icosa-1,9-dien-4-yl] acetate nimocinolide CID_6442906 CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=C4OC(=O)/C(=C\C(O)O)/[C@@H]([C@@]1(CC3)C)C4)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=COC=O)/C=C\CO)O)))/[C@@H][C@@]7CC%11))C))C6)))))))))C)C=CC=O)C6C)C InChI=1S/C28H36O8/c1-13(29)35-23-20(33)22-25(2,3)18(30)8-10-27(22,5)17-7-9-26(4)15-12-16(21(26)28(17,23)6)36-24(34)14(15)11-19(31)32/h8,10-11,15,17,19-20,22-23,31-33H,7,9,12H2,1-6H3/b14-11-/t15-,17+,20+,22-,23+,26-,27+,28?/m0/s1 DXWTUXKPOPZWFZ-ROVBDAAOSA-N CC1CCC2C(CCC3C2CCC2C4CC(CC(C)C4C)C23)C1 CC1C(O)OC2CC1C1CCC3C4CCC(O)CC4CCC3C21 C=C1C(=O)OC2=C3C(CCC4C3CCC3CC(=O)C=CC34)C1C2 CC(=O)C=CC;CC(=O)OC;CO;CC1=C2C[C@H](C1)/C(=C/C(O)O)C(=O)O2 IMPPAT3_PHYID004348 CID_56841069 Nimolinone nimolinone CID_56841069 C=C[C@@H]1OC(=O)[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C C=C[C@@H]OC=O)[C@@H]C5)[C@@H]CC[C@][C@@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C InChI=1S/C28H38O3/c1-7-17-16-18(24(30)31-17)19-10-14-28(6)21-8-9-22-25(2,3)23(29)12-13-26(22,4)20(21)11-15-27(19,28)5/h7-8,11,17-19,22H,1,9-10,12-16H2,2-6H3/t17-,18-,19-,22-,26+,27-,28+/m0/s1 KRAQKZUFCRVPBI-ILLKSBLKSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4C)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4O)CCC32)C1 O=C1CCC2C3=CCC4C(CCC4C4CCOC4=O)C3=CCC2C1 C=CC;COC(=O)C;CC=C(C)C(=CC)C;CC(=O)C IMPPAT3_PHYID004349 CID_189660 (4aS,10aR)-6,7-dimethoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione nimosone CID_189660 COc1cc2c(cc1OC)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C COcccccc6OC))))C=O)C[C@@H][C@]6C)CCC=O)C6C)C InChI=1S/C19H24O4/c1-18(2)16-10-13(20)11-8-14(22-4)15(23-5)9-12(11)19(16,3)7-6-17(18)21/h8-9,16H,6-7,10H2,1-5H3/t16-,19+/m0/s1 AADVXNOKRRUFBA-QFBILLFUSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 cOC;cC(=O)C;CC(=O)C IMPPAT3_PHYID004350 CID_6442937 Salannolactam 21 salannolactam-(21)|salannolactam 21 CID_6442937 COC(=O)CC1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)C1=CCNC1=O)OC3)C)OC(=O)C COC=O)CC[C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))C=CCNC5=O)))))))))))OC5))))C))OC=O)C InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22?,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1 ARQFJAOVFLFHON-IDCZLCEFSA-N CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1 OC1NCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1 O=C1NCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32 COC(C)=O;C/C=C(\C)C(=O)OC;CC(=C(C)C)C;COC;CC1=CCNC1=O;CC(=O)OC IMPPAT3_PHYID004351 CID_52952013 1,3-Diacetylvilasinin 1,3-diacetylvilasinin|1,3-diacetylvilasinin|1,3-di-ac-vilasinin CID_52952013 CHEMBL2229171 CHEBI:67293 ZINC000096085750 MolPort-039-141-878 CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C CC=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1 WGBLBVXSYGYVPN-VQDQNZKNSA-N C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 COC;CC(=O)OC;CO;CC=C(C)C;coc IMPPAT3_PHYID004352 CID_102285347 6-Deacetylnimbinene 6-desacetyl nimbinene|6-desacetylnimbinene|6-desacetylnimbinene|6-desacetylnimbinene|nimbinene, 6-deacetyl CID_102285347 COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@@H](C2[C@]1(C)C(=O)CC=C2C)O COC=O)C[C@H][C@@]C)[C@H]OCC5=CC)[C@@H]C5)ccocc5))))))))))[C@@H]C[C@]6C)C=O)CC=C6C)))))))O InChI=1S/C26H32O6/c1-13-6-7-19(27)25(3)18(11-20(28)30-5)26(4)22-14(2)16(15-8-9-31-12-15)10-17(22)32-24(26)23(29)21(13)25/h6,8-9,12,16-18,21,23-24,29H,7,10-11H2,1-5H3/t16-,17?,18-,21?,23-,24-,25+,26-/m1/s1 KUCNSNKUGFEHJF-KSQKNYLWSA-N CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 O=C1CC=CC2CC3OC4CC(c5ccoc5)C=C4C3CC12 COC(C)=O;COC;CC(=C(C)C)C;coc;CC(=O)C;CC=C(C)C;CO IMPPAT3_PHYID004353 CID_76309326 Compositolide salannolide|compositolide CID_76309326 CHEMBL2288872 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(OC2=O)O)[C@H]2[C@@H]3[C@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3(C)CO2)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@]6C)CO9)))OC=O)C InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,25?,27-,28+,29-,32-,33+,34-/m1/s1 FVEVYGNIVRCALL-HTFNIQLJSA-N CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1 OC1OCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1 O=C1OCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32 COC(C)=O;COC;CC(=C(C)C)C;CC1=CC(O)OC1=O;C/C=C(\C)C(=O)OC;CC(=O)OC IMPPAT3_PHYID004354 CID_52951894 17-epi-17-Hydroxyazadiradione 17 epi hydroxyazadiradione CID_52951894 CHEMBL1774393 CHEBI:67288 ZINC000013334044 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@][C@@]5CC9))C))O)cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1 QXKHBVSTPRHRQV-CMBOGFGBSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)OC;CC1=CC(=O)CC1;CO;coc;CC(=O)C=CC IMPPAT3_PHYID004355 CID_21725519 Vepaol 22,23-dihydro-23-beta-methoxy-azadirachtin (vepaol)|vepaol CID_21725519 CHEBI:67301 ZINC000096085752 CO[C@H]1O[C@@H]2[C@@](C1)(O)[C@@H]1C[C@H](O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@](O)(OC2)C(=O)OC)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]3OC(=O)C)C(=O)OC CO[C@H]O[C@@H][C@@]C5)O)[C@@H]C[C@H]O6)[C@@][C@@]5C)O3))[C@]C)[C@H]O)[C@@H]OC[C@][C@H]5[C@@][C@H]9[C@]O)OC5))C=O)OC)))))[C@@H]OC=O)/C=C/C))/C))))C[C@H]6OC=O)C))))))))C=O)OC InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21+,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1 HAIAPLNAMFKNPR-CMRNRKAMSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 CO[C@@H]1CC[C@H](OC)O1;CO;C[C@@]1(C)O[C@]1(C)C;COC;COC(=O)[C@](O)(C)OC;C/C=C(\C)C(=O)OC;CC(=O)OC;COC(C)=O IMPPAT3_PHYID004356 CID_14635659 24-Methylenecycloartanone 24-methylenecycloartanone|24-methylenecycloartenone|24-methylene-cycloartanone CID_14635659 CHEMBL376835 ZINC000028646887 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))C InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1 AEAWOMODYBIREN-IPTHFFCUSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID004357 CID_11988279 Campest-4-en-3-one 4-campsesten-3-one|campest-4-en-3-one|campest-4-en-3-one CID_11988279 CHEBI:18534 ZINC000030729723 SCHEMBL2164983 CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C CC[C@@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C))))C))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 QQIOPZFVTIHASB-IMUDCKKOSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C IMPPAT3_PHYID004358 CID_65252 Obtusifoliol 4,14,alpha-dimethyl-5-alpha-ergosta-8|obtusifoliol|Obtusifoliol|obtusifoliol (2.0) CID_65252 CHEMBL481434 ZINC000004095752 3RH57E39ER SCHEMBL2511101 CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C CCC=C)CC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 MMNYKQIDRZNIKT-VSADUBDNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004359 CID_52952112 7-Deacetyl-7-benzoylgedunin 7-desacetyl-7-benzoyl-gedunin CID_52952112 CHEMBL1774396 CHEBI:67297 ZINC000071329714 O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C O=Ccccccc6))))))O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))cccoc5)))))))))))))C InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1 FJGQKVDLYYRRKR-VHSMAHMUSA-N CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 cC(=O)OC;coc;CC(=O)C=CC;C[C@]12CCOC(=O)[C@H]1O2 IMPPAT3_PHYID004360 CID_298061 N-[[5,8-dimethoxy-6-nitro-2-(trifluoromethyl)quinolin-4-yl]methylidene]hydroxylamine acetylneotrichilenone CID_298061 ON=Cc1cc(nc2c1c(OC)c(cc2OC)[N+](=O)[O-])C(F)(F)F ON=Ccccncc6cOC))ccc6OC))))[N+]=O)[O-])))))))CF)F)F InChI=1S/C13H10F3N3O5/c1-23-8-4-7(19(21)22)12(24-2)10-6(5-17-20)3-9(13(14,15)16)18-11(8)10/h3-5,20H,1-2H3 MPSPJTPSXMKFKV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cC=NO;cnc;cOC;c[N+](=O)[O-];CF IMPPAT3_PHYID004361 CID_21725521 Deacetylazadirachtinol deacetyl-azadirachtinol|deacetyl-azadirachtinol(=3-tigoylazadirachtol)|deacetyl-azadirachtinol(=3-tigoylazadirachtol) CID_21725521 CHEMBL451665 ZINC000049841184 X5T1RMZ28I MolPort-047-605-848 COC(=O)[C@H]1OC[C@]23[C@@H]1[C@@](C)([C@H](O)[C@H]1[C@H]3[C@@]([C@@H](C[C@@H]2O)OC(=O)/C(=C/C)/C)(CO1)C(=O)OC)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1 COC=O)[C@H]OC[C@@][C@@H]5[C@@]C)[C@H]O)[C@H][C@H]6[C@@][C@@H]C[C@@H]%10O)))OC=O)/C=C/C))/C)))))CO5))C=O)OC)))))))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h7-9,15-23,27,34-35,39H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20+,21+,22-,23-,27+,28+,29+,30-,31+,32+,33+/m1/s1 USRBWQQLHKQWAV-ZGKQVQOISA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 COC(C)=O;COC;CO;C/C=C(\C)C(=O)OC;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID004362 CAS_106807-34-5 Isonimolicinolide isonimolicinolide CC(=O)O[C@@H]1CC2C(C3C1(C)C1=CC(=O)[C@@]([C@@]1(CC3)C)(OC(=O)C)C1=CC(=O)OC1O)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]CCCCC6C)C=CC=O)[C@@][C@@]5CC9))C))OC=O)C)))C=CC=O)OC5O))))))))))))C)C=CC=O)C6C)C InChI=1S/C30H36O9/c1-15(31)37-23-14-19-26(3,4)21(33)9-10-27(19,5)18-8-11-28(6)20(29(18,23)7)13-22(34)30(28,39-16(2)32)17-12-24(35)38-25(17)36/h9-10,12-13,18-19,23,25,36H,8,11,14H2,1-7H3/t18?,19?,23-,25?,27?,28-,29?,30+/m1/s1 ZXURWFKNHWDZSV-XSVBSQRJSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCC(C)C2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2COC(O)C2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(C5=CC(=O)OC5)C4CCC32)C1 CC(=O)OC;CC1=CC(=O)CC1;CC1=CC(=O)OC1O;CC=CC(=O)C IMPPAT3_PHYID004363 CID_24796982 23-Epivepaol isovepaol|c-23 epimer (isovepaol)|c-23 epimer (isovepaol) CID_24796982 CHEBI:67302 ZINC000096085753 CO[C@@H]1O[C@@H]2[C@@](C1)(O)[C@@H]1C[C@H](O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@](O)(OC2)C(=O)OC)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]3OC(=O)C)C(=O)OC CO[C@@H]O[C@@H][C@@]C5)O)[C@@H]C[C@H]O6)[C@@][C@@]5C)O3))[C@]C)[C@H]O)[C@@H]OC[C@][C@H]5[C@@][C@H]9[C@]O)OC5))C=O)OC)))))[C@@H]OC=O)/C=C/C))/C))))C[C@H]6OC=O)C))))))))C=O)OC InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1 HAIAPLNAMFKNPR-QYMXIDFGSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 CO[C@H]1CC[C@H](OC)O1;CO;C[C@@]1(C)O[C@]1(C)C;COC;COC(=O)[C@](O)(C)OC;C/C=C(\C)C(=O)OC;CC(=O)OC;COC(C)=O IMPPAT3_PHYID004364 CID_178770 Nimocinol nimocinol|nimocinol CID_178770 CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C28H36O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10-11,13-15,18,20,22-24,31H,7,9,12H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28?/m0/s1 GDMYRVKWBYREMU-SAGQAIRCSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 CC(=O)OC;CO;CC=C(C)C;coc;CC(=O)C=CC IMPPAT3_PHYID004365 CID_8067 1-Pentanethiol thioamyl alcohol CID_8067 CHEBI:173322 ZINC000003860664 9A3YK965F3 SCHEMBL37855 MolPort-001-782-698 CCCCCS CCCCCS InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 ZRKMQKLGEQPLNS-UHFFFAOYSA-N CS IMPPAT3_PHYID004366 CID_16126804 dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate 3-tigloylazadirachlol|azadirachtin b CID_16126804 CHEMBL2288846 CHEBI:38471 ZINC000087493177 C/C=C(/C(=O)O[C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 FTNJWQUOZFUQQJ-UZTPERQESA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004367 CID_185552 Vepinin vepinin CID_185552 CC(=O)O[C@H]1[C@@H]2OC3C4C2(C)[C@@H]([C@@]2([C@@H]1C(C)(C)C(=O)C=C2)C)CC[C@]4([C@@H](C3)c1ccoc1)C CC=O)O[C@H][C@@H]OCCC5C)[C@@H][C@@][C@@H]9CC)C)C=O)C=C6)))))C))CC[C@]6[C@@H]C9)cccoc5))))))C InChI=1S/C28H36O5/c1-15(29)32-21-23-25(2,3)20(30)8-11-27(23,5)19-7-10-26(4)17(16-9-12-31-14-16)13-18-22(26)28(19,6)24(21)33-18/h8-9,11-12,14,17-19,21-24H,7,10,13H2,1-6H3/t17-,18?,19+,21+,22?,23-,24-,26-,27+,28?/m0/s1 JHEAMHIBUPEMCC-GXJVPLPWSA-N CC1CCC2C(C1)CC1CC3CC(C4CCCC4)C4CCC2C1C34 OC1CCC2C(C1)CC1OC3CC(C4CCOC4)C4CCC2C1C34 O=C1C=CC2C(C1)CC1OC3CC(c4ccoc4)C4CCC2C1C34 CC(=O)OC;COC;CC(=O)C=CC;coc IMPPAT3_PHYID004368 CID_6602509 Nimbosterin nimbosterin CID_6602509 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1 NPJICTMALKLTFW-XJKLEPGJSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;COC(C)OC IMPPAT3_PHYID004369 CID_44584063 dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate azadirachtin-a|azadirachtin a CID_44584063 CHEMBL506084 ZINC000049898176 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2C[C@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]C[C@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21+,22+,23+,25-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1 FTNJWQUOZFUQQJ-GEPYADMXSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004370 CID_6443232 Azadirachtin D azadirachtin d CID_6443232 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3C41CO[C@]([C@H]4[C@@](C)([C@@H]([C@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2CC1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H]C6CO[C@][C@H]5[C@@]C)[C@@H][C@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C)))))))\C InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20?,21-,22-,23+,25-,27-,28+,29+,30-,31?,32-,33-,34-/m0/s1 SNNRXIOWEMKFFZ-TXCILVRSSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;CO;C[C@@]1(C)O[C@@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID004371 CID_6442561 3-Desacetylazadirachtin azadirachtin, deacetyl CID_6442561 C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3C41CO[C@]([C@H]4[C@@](C)([C@@H]([C@H]3OC2)O)[C@@]12O[C@@]2(C)[C@@H]2CC1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H]C6CO[C@][C@H]5[C@@]C)[C@@H][C@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C33H42O15/c1-7-14(2)22(36)46-17-11-16(34)29(24(37)41-5)12-44-19-20(29)30(17)13-45-32(40,25(38)42-6)23(30)27(3,21(19)35)33-18-10-15(28(33,4)48-33)31(39)8-9-43-26(31)47-18/h7-9,15-21,23,26,34-35,39-40H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18?,19-,20-,21+,23-,26-,27+,28-,29-,30?,31-,32-,33-/m0/s1 GLAJZJRWMNNYEH-JVXDYRCASA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CO;COC(=O)[C@](O)(C)OC;COC;C[C@@]1(C)O[C@@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004372 CID_122232601 3-Tigloylazadirachtin azadirachtin, 3-tigloyl CID_122232601 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@]([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)(C)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@][C@@H][C@@H]9OC%12)))OC=O)/C=C/C))/C)))))C)[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C40H50O17/c1-10-18(3)28(42)54-22-15-23(53-20(5)41)37(31(44)48-8)16-51-25-26(37)36(22)17-52-39(47,32(45)49-9)30(36)34(6,27(25)56-29(43)19(4)11-2)40-24-14-21(35(40,7)57-40)38(46)12-13-50-33(38)55-24/h10-13,21-27,30,33,46-47H,14-17H2,1-9H3/b18-10+,19-11+/t21-,22+,23-,24+,25-,26-,27-,30+,33+,34-,35+,36+,37+,38+,39+,40+/m1/s1 FWCTVIBMYQLXBW-ARPQTLQRSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;CO;COC(C)=O IMPPAT3_PHYID004373 CID_1885 7-Deacetoxy-7-hydroxygedunin desacetyl gedunin|desacetyl gedunin|deacetyl gedunin CID_1885 CHEMBL1981983 O=C1OC(c2ccoc2)C2(C3(C1O3)C1(C)C(O)CC3C(C1CC2)(C)C=CC(=O)C3(C)C)C O=COCcccoc5)))))CCC6O3))CC)CO)CCCC6CC%10)))C)C=CC=O)C6C)C)))))))))))C InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3 HCEYJYMNIQHPPK-UHFFFAOYSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1 O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1 CC12CCOC(=O)C1O2;coc;CO;CC=CC(=O)C IMPPAT3_PHYID004374 CID_56928060 Glycopeptide glycopeptide CID_56928060 CHEBI:141615 NCCCC[C@H](C(=O)N[C@H](C(=O)O)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](NC(=O)C(O[C@@H]1[C@@H](NCC)C(O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C NCCCC[C@H]C=O)N[C@H]C=O)O))C))))NC=O)CC[C@H]C=O)N))NC=O)[C@H]NC=O)CO[C@@H][C@@H]NCC)))CO)O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6NC=O)C))))O))O)))))))CO))))))))C))))C InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1 DQJCDTNMLBYVAY-ZXXIYAEKSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CN;CNC(C)=O;CC(=O)O;CC(=O)NC;CC(N)=O;COC;CNC;COC(O)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID004375 CID_439212 Glycoprotein glycoprotein CID_439212 OC[C@H]1OC(NC(=O)C[C@@H](C(=O)N)NC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C OC[C@H]OCNC=O)C[C@@H]C=O)N))NC=O)C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6NC=O)C))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O))))))))))))O))NC=O)C InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39)(H,33,40)/t11-,12+,13+,14+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26?,27-,28-/m0/s1 LUNCCTMWZWBSKQ-QHFAZAOBSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 CO;CC(=O)NC(C)OC;CC(N)=O;CC(=O)NC;CO[C@@H](C)OC IMPPAT3_PHYID004376 CID_177483195 Limbonin Limbonin|limbonin|Limbonin CID_177483195 CO/C=C(/C1OC(=O)C=C2C1(C)CCC1C2(C)C(O)C2C3C1(C)C(OC(=O)/C(=C\C)/C)CC(C3(CO2)CO)OC(=O)C)\CC(C(=O)O)O CO/C=C/COC=O)C=CC6C)CCCC6C)CO)CCC6C)COC=O)/C=C\C))/C))))CCC6CO9))CO)))OC=O)C))))))))))))))))))))\CCC=O)O))O InChI=1S/C35H48O13/c1-8-17(2)31(43)47-23-13-24(46-18(3)37)35(15-36)16-45-26-27(35)34(23,6)21-9-10-32(4)22(33(21,5)28(26)40)12-25(39)48-29(32)19(14-44-7)11-20(38)30(41)42/h8,12,14,20-21,23-24,26-29,36,38,40H,9-11,13,15-16H2,1-7H3,(H,41,42)/b17-8-,19-14+ AQPWEMLFCKNXBK-WUANXMCFSA-N CC1CCC2CCC3C(CC4CCC5CCCC3C54)C2C1 OC1CC2C(CCC3C2CC2OCC4CCCC3C42)CO1 O=C1C=C2C(CCC3C2CC2OCC4CCCC3C42)CO1 CO/C=C(/C)C;CC1=CC(=O)OCC1;CO;C/C=C(/C)C(=O)OC;COC;COC(C)=O;CC(=O)O IMPPAT3_PHYID004377 CID_14845550 Limocinin limocinin CID_14845550 COC1OCC(C1)(O)[C@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@@H](C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)c1ccccc1 COCOCCC5)O)[C@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@@H]C[C@@H][C@]6C)C=CC=O)C6C)C))))))))OC=O)cccccc6 InChI=1S/C34H44O6/c1-30(2)25-18-27(40-29(36)21-10-8-7-9-11-21)33(5)22-12-13-24(34(37)19-28(38-6)39-20-34)31(22,3)16-14-23(33)32(25,4)17-15-26(30)35/h7-12,15,17,23-25,27-28,37H,13-14,16,18-20H2,1-6H3/t23-,24+,25+,27-,28?,31-,32-,33+,34?/m1/s1 BWKWJBPOVKXAOA-HZWVKPFWSA-N CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C2CCC2C(C3CCCC3)CCC21 OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)CCC21 O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C3=CCC(C4CCOC4)C3CCC21 cC(=O)OC;COC(C)OC;CO;CC=C(C)C;CC(=O)C=CC IMPPAT3_PHYID004378 CID_14845542 Limocinol limocinol CID_14845542 ZINC000255207590 CC(=CCC[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C CC=CCC[C@@H][C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)11-9-12-21(3)26-24(31)19-30(8)23-13-14-25-27(4,5)16-10-17-28(25,6)22(23)15-18-29(26,30)7/h11,13,21-22,24-26,31H,9-10,12,14-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m0/s1 DSDWQPFSWIGANC-IPEWHYFASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID004379 CID_83412 6-Methoxymellein mellein, 6-methoxy CID_83412 CHEMBL449604 CHEBI:2212 ZINC000004095850 424N0263W4 SCHEMBL2314134 COc1cc2C[C@@H](C)OC(=O)c2c(c1)O COcccC[C@@H]C)OC=O)c6cc%10)O InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 AIFNAMVERSBWPS-ZCFIWIBFSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cOC;cC(=O)OC;cO IMPPAT3_PHYID004380 CID_14136864 Isonimbinolide nimbinolide, iso CID_14136864 CHEMBL2288878 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(=O)OC2O)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CC=O)OC5O)))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))OC=O)C InChI=1S/C30H36O11/c1-13-15(16-11-21(34)41-26(16)35)10-17-22(13)30(5)18(12-20(33)37-6)29(4)19(32)8-9-28(3,27(36)38-7)24(29)23(25(30)40-17)39-14(2)31/h8-9,11,15,17-18,23-26,35H,10,12H2,1-7H3/t15-,17-,18-,23-,24+,25-,26?,28-,29+,30-/m1/s1 RSSKARHIVJZRLS-QVACKMKXSA-N CC1CCC(C2CC3CC4CC5CCCC(C)C5CC4C3C2)C1 OC1CC(C2CC3OC4CC5CCCC(O)C5CC4C3C2)CO1 O=C1C=C(C2C=C3C(C2)OC2CC4CC=CC(=O)C4CC32)CO1 COC(C)=O;COC;CC(=C(C)C)C;CC1=CC(=O)OC1O;CC=CC(=O)C;CC(=O)OC IMPPAT3_PHYID004381 CID_936 Nicotinamide nicotinamide|vitamin b|niacinamide CID_936 CHEMBL1140 CHEBI:17154 ZINC000000005878 25X51I8RD4 SCHEMBL2926 MolPort-001-783-876 NC(=O)c1cccnc1 NC=O)ccccnc6 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(N)=O;cnc IMPPAT3_PHYID004382 CID_12874816 Salannol salannol CID_12874816 CHEMBL2288874 ZINC000103178341 SCHEMBL19588464 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O COC=O)C[C@@H][C@@]C)[C@@H]OC=O)CCC)C)))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O InChI=1S/C32H44O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-9,14,16,19-23,27-29,33H,10-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1 FLTWOOAJLVECQQ-QJBQBLRASA-N C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 COC(C)=O;coc;COC;CO;CC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID004383 CID_6432398 trans-3,5-Diethyl-1,2,4-trithiolane trithiolane, 1-2-4, trans-3-5-diethyl CID_6432398 ZINC000032152913 H276S1B73A SCHEMBL7069635 CC[C@H]1SS[C@@H](S1)CC CC[C@H]SS[C@@H]S5)CC InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 WQXXXHMEBYGSBG-PHDIDXHHSA-N C1CCCC1 C1SCSS1 C1SCSS1 C[C@H]1SS[C@H](C)S1 IMPPAT3_PHYID004384 CID_25240174 1,2-Dioleoyl-3-palmitoylglycerol palmitodiolein CID_25240174 CHEBI:75848 YDE56N1T4L SCHEMBL2733340 MolPort-046-417-988 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\CCCCCCCC)))))))))))))))))))COC=O)CCCCCCCCCCCCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- JFISYPWOVQNHLS-LBXGSASVSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID004385 CID_101701146 13,14-Desepoxyazadirachtin A 13,14-desepoxyazadirachtin a CID_101701146 C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)C1=C(C)[C@@H]2C[C@@H]1O[C@H]1[C@@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))C=CC)[C@@H]C[C@@H]5O[C@H][C@@]6O)C=CO5)))))))))))))O)C=O)OC))))))))C=O)OC)))))))))\C InChI=1S/C35H44O15/c1-8-15(2)26(38)50-20-12-21(48-17(4)36)33(28(39)43-6)13-46-23-24(33)32(20)14-47-35(42,29(40)44-7)27(32)31(5,25(23)37)22-16(3)18-11-19(22)49-30-34(18,41)9-10-45-30/h8-10,18-21,23-25,27,30,37,41-42H,11-14H2,1-7H3/b15-8+/t18-,19-,20-,21+,23+,24+,25+,27-,30-,31+,32-,33-,34+,35-/m0/s1 POHKQJAJFZNNNW-BUKOMCEZSA-N C1CC2CC3CC(CC3C3CC4CCC5CCCC6(CCCC36)C54)C2C1 C1CC2COC3CC(C4CC5CC4OC4OCCC54)C4COCC4(C1)C23 C1=CC2C3C=C(C4CC5OCC6CCCC7(COCC47)C65)C(C3)OC2O1 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)[C@](O)(C)OC;COC;CO;CC(=C(C)C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004386 CID_101999884 11-Hydroxyazadirachtin B 11-hydroxyazadirachtin b CID_101999884 ZINC000255222199 C/C=C(/C(=O)O[C@@H]1C[C@H](O)[C@]23[C@@H]4[C@@]1(CO[C@H]4[C@H]([C@@]([C@@H]3[C@@](OC2)(O)C(=O)OC)(C)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C(=O)OC)\C C/C=C/C=O)O[C@@H]C[C@H]O)[C@@][C@@H][C@@]6CO[C@H]5[C@H][C@@][C@@H]9[C@@]OC%12))O)C=O)OC)))))C)[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5)))))))))))))O)))))C=O)OC)))))))))))\C InChI=1S/C33H42O15/c1-7-14(2)22(36)46-17-11-16(34)29-13-45-32(40,25(38)42-6)23(29)27(3,21(35)19-20(29)30(17,12-44-19)24(37)41-5)33-18-10-15(28(33,4)48-33)31(39)8-9-43-26(31)47-18/h7-9,15-21,23,26,34-35,39-40H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20-,21-,23+,26+,27-,28+,29+,30+,31+,32+,33+/m1/s1 KAJFOBKSQVMLSY-SEBWSFJVSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 C/C=C(\C)C(=O)OC;CO;COC;COC(=O)[C@](O)(C)OC;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1;COC(C)=O IMPPAT3_PHYID004387 CID_440554 6-Hydroxycyclohexa-2,4-dien-1-one ketophenol CID_440554 SCHEMBL2589077 OC1C=CC=CC1=O OCC=CC=CC6=O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-5,7H OMDZIQQFRGDFAP-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CC=CC1 CO;O=C1C=CC=CC1 IMPPAT3_PHYID004388 CID_3034112 Deacetylgedunin 7-desacetylgedunin CID_3034112 CHEMBL465423 CHEBI:67296 O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)[C@H]O)C[C@@H][C@][C@H]6CC%10)))C)C=CC=O)C6C)C)))))))))))C InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1 HCEYJYMNIQHPPK-DXTZDJJUSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1 O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1 C[C@]12CCOC(=O)[C@H]1O2;coc;CO;CC(=O)C=CC IMPPAT3_PHYID004389 CID_15840157 Salimuzzalin salimuzzalin CID_15840157 CC(=O)OC1OC(C=C1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)C CC=O)OCOCC=C5[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]O)C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))))OC=O)C InChI=1S/C30H40O7/c1-16(31)35-25-14-18(26(37-25)36-17(2)32)19-8-9-20-28(19,5)12-10-21-29(6)13-11-23(33)27(3,4)22(29)15-24(34)30(20,21)7/h9,11,13-14,19,21-22,24-26,34H,8,10,12,15H2,1-7H3/t19-,21+,22-,24+,25?,26?,28-,29+,30-/m0/s1 POGMJXVEJYUJQY-YEOFLSRVSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5)C4CCC32)C1 CC(=O)OC1C=C(C)C(OC(C)=O)O1;CC=C(C)C;CO;CC(=O)C=CC IMPPAT3_PHYID004390 CID_102316534 Azadirolic acid azadirolic acid CID_102316534 OC(=O)CC/C=C(\[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)[C@H]([C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)C)/C OC=O)CC/C=C\[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]O)[C@H][C@@H][C@]6C)C=CC=O)C6C)C)))))))OC=O)C))))))))))))))/C InChI=1S/C30H42O6/c1-17(9-8-10-23(33)34)19-11-12-20-28(19,5)15-13-21-29(6)16-14-22(32)27(3,4)25(29)24(36-18(2)31)26(35)30(20,21)7/h9,12,14,16,19,21,24-26,35H,8,10-11,13,15H2,1-7H3,(H,33,34)/b17-9-/t19-,21+,24-,25-,26+,28-,29+,30-/m0/s1 BRINQTOFCWWSPH-HLBKTFAQSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1 CC(=O)O;CC(=O)OC;C/C=C(/C)C;CC=C(C)C;CO;CC(=O)C=CC IMPPAT3_PHYID004391 CID_102316535 Azadiradionol azadiradionol CID_102316535 CC(CC[C@@H]([C@@H]1C(=O)C=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)O CCCC[C@@H][C@@H]C=O)C=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))C))))O InChI=1S/C30H44O5/c1-17(9-10-18(2)31)26-20(33)15-23-29(26,7)13-11-21-28(6)14-12-24(34)27(4,5)22(28)16-25(30(21,23)8)35-19(3)32/h12,14-15,17-18,21-22,25-26,31H,9-11,13,16H2,1-8H3/t17-,18?,21+,22-,25+,26+,28+,29+,30+/m0/s1 CMRZGEHWMGLZNJ-FCJWWUNXSA-N CC1CCC2C(CCC3C4CC(C)CC4CCC23)C1 OC1CCC2C(CCC3C4CC(O)CC4CCC23)C1 O=C1C=C2C(CCC3C2CCC2CC(=O)C=CC23)C1 CO;CC1=CC(=O)CC1;CC(=O)OC;CC(=O)C=CC IMPPAT3_PHYID004392 CID_193524 4alpha-Methylfecosterol 4α-methyl-5α-ergosta- 8,24(28)-dien-3β-ol CID_193524 CHEBI:80094 ZINC000030729638 SCHEMBL8431900 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C C=CCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 QLDNWJOJCDIMKK-XLFBYWHPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004393 CID_21581584 Ohchinolide B ohchinolide b|ohchinolide b CID_21581584 CHEMBL451858 ZINC000049841053 C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)\C C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@][C@@H][C@]9C)C=CC)[C@@H]C[C@@H]5OC=O)C%10)))))cccoc5))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C))))))))\C InChI=1S/C35H44O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-26,29-31H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,29-,30+,31-,33-,34+,35-/m1/s1 CSXRQWINVNDPIA-ISDWWLKNSA-N CC1CC2CC(C3CCCC3)CC2C2CC3CCC4CCCC(C2C1)C43 OC1CC2C(CC3OCC4CCCC2C43)C2CC(C3CCOC3)CC2O1 O=C1CC2C(CC3OCC4CCCC2C43)C2=CC(c3ccoc3)CC2O1 C/C=C(\C)C(=O)OC;CC(=O)OC;COC;CC(=C(C)C)C;coc IMPPAT3_PHYID004394 CID_6443385 Azadirachtin F azadirachtin f CID_6443385 COC(=O)[C@H]([C@H]1[C@@](C)([C@H](O)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@]3(CO2)C(=O)OC)OC(=O)/C(=C/C)/C)[C@@]12O[C@@]2(C)[C@@H]2C[C@H]1O[C@H]1[C@]2(O)C=CO1)O COC=O)[C@H][C@H][C@@]C)[C@H]O)[C@H][C@@H][C@]6C)[C@@H]O)C[C@H][C@]6CO9))C=O)OC))))OC=O)/C=C/C))/C)))))))))))[C@]O[C@@]3C)[C@@H]C[C@H]6O[C@H][C@]6O)C=CO5))))))))))))))O InChI=1S/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16-,17+,18+,19-,20+,21+,22+,23+,27-,28+,29-,30-,31-,32-,33-/m0/s1 JBYMKLQRMUTCTE-VGOSKUKMSA-N C1CC2CCC3CC(C45CC4C4CC5CC5CCCC54)CC(C1)C23 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)CC(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2CCCC3COC(C1)C32 COC(C)=O;CO;COC;C/C=C(\C)C(=O)OC;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID004395 CID_11373576 Azimine azimine CID_11373576 ZINC000135702171 O=C1CCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2 O=CCCCCC[C@@H]CC[C@@H][C@@H]N6)C))OC=O)CCCCC[C@@H]CC[C@H]O%22)[C@H]C)N6 InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22-/m0/s1 XOGWGGHUKKQJPR-RBFKZVKLSA-N CC1CCCCCC2CCC(CC2)CC(C)CCCCCC2CCC(CC2)C1 OC1CCCCCC2CCC(CN2)OC(O)CCCCCC2CCC(CN2)O1 O=C1CCCCCC2CCC(CN2)OC(=O)CCCCCC2CCC(CN2)O1 CC(=O)OC;CNC IMPPAT3_PHYID004396 CID_442630 Carpaine carpaine|carpaine CID_442630 CHEBI:3433 ZINC000100071528 VLR223H4QP SCHEMBL1443089 O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2 O=CCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))OC=O)CCCCCCC[C@@H]CC[C@H]O%26)[C@H]C)N6 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1 AMSCMASJCYVAIF-QCVMBYIASA-N CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 O=C1CCCCCCCC2CCC(CN2)OC(=O)CCCCCCCC2CCC(CN2)O1 CC(=O)OC;CNC IMPPAT3_PHYID004397 CID_6440982 Zeatin riboside ribosyl-trans-zeatin|ribosylzeatin|zeatin riboside|trans-ribosylzeatin CID_6440982 CHEBI:71693 ZINC000004521935 7LG4D082A9 SCHEMBL4058989 MolPort-003-939-929 OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C OC/C=C/CNcncncc6ncn5[C@@H]O[C@@H][C@H][C@H]5O))O))CO)))))))))))))))))/C InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 GOSWTRUMMSCNCW-HNNGNKQASA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;C/C=C(/C)C;cNC;cnc;cn(C)c;COC IMPPAT3_PHYID004398 CID_73493 Methyl betulinate me-betulinate|methyl betulinate CID_73493 CHEMBL295602 ZINC000029463019 SCHEMBL2421615 MolPort-006-114-153 COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C COC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 XNZIMRUZBOZIBC-JVRMVBBZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;COC(C)=O;CO IMPPAT3_PHYID004399 CID_85214158 Sapidolide A sapidolide a CID_85214158 CHEBI:167931 C=CC1C2OC(=O)C1C1(C3(C2(O)OCC3CC1)C)O C=CCCOC=O)C5CCC7O)OCC5CC8))))))C))O InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3 OZRZMHKATMSFPV-UHFFFAOYSA-N CC1CC2CC1C1CCC3CCC2C31 OC1OC2CC1C1CCC3COC2C31 O=C1OC2CC1C1CCC3COC2C31 C=CC;COC(=O)C;COC(O)(C)C;CO IMPPAT3_PHYID004400 CID_101967170 Vernosterol vernosterol CID_101967170 O385L990MT C/C=C(\C(C)C)/CC[C@H]([C@H]1C=CC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O)C C/C=C\CC)C))/CC[C@H][C@H]C=CC=C[C@H]CC[C@]96C))))[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O)))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,12-13,19-20,22-23,25,27,30H,8-11,14-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,27+,28+,29-/m1/s1 PSJWKKYLLIKCCF-SXVLOLDXSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2=C3CCC4CCCCC4C3CCC2C1 C/C=C(\C)C;CC(=C1C=CCC1)C;CO IMPPAT3_PHYID004401 CID_44409502 Centratherin centratherin CID_44409502 CHEMBL382151 ZINC000013585384 C/C=C(\C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C C/C=C\C=O)O[C@H]C[C@@]C)OC=CC5=O)))/C=C\[C@@H][C@@H]9C=C)C=O)O5))))))/CO))))))))))/C InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17+,20-/m1/s1 BMVJFNLJSZHNNS-YUDFMKBLSA-N CC1CC2CCC3CC(C)C(C)C3CCC1C2 CC1C(O)OC2CCC3CC(O)C(CCC21)O3 C=C1C(=O)OC2C=CC3=CC(=O)C(CCC12)O3 C/C=C(/C)C(=O)OC;C/C(=C/C)C1=CC(=O)CO1;C=C1CCOC1=O;CO IMPPAT3_PHYID004402 CID_129703380 7,22-Stigmastadienol 7,22-stigmastadienol|7,22-stigmastadienol CID_129703380 OCC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C OCC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h9-10,12,20-23,25-27,30H,6-8,11,13-19H2,1-5H3/t21-,22+,23?,25-,26+,27+,28+,29-/m1/s1 GBWNNNFVKYWPHA-KCOGEAQUSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=CC;CC=C(C)C IMPPAT3_PHYID004403 CID_442318 Vernodalol vernodalol|Vernodalol CID_442318 CHEMBL1172876 CHEBI:9960 ZINC000004098206 COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C COC=O)C=C)[C@@H][C@@H]OC=O)C=C)CO)))))C[C@][C@@H][C@H]6O))C=C)C=O)OC6)))))C=C InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 FZALQGCQQJLGKE-BBNZOYGDSA-N CC1CCC2CCCCC2C1C CC1C(O)OCC2CCCCC21 C=C1C(=O)OCC2CCCCC12 C=C(C)C(=O)OC;CO;C=CC IMPPAT3_PHYID004404 CID_179375 Vernodalin vernodalin|Vernodalin CID_179375 CHEMBL251225 CHEBI:9959 ZINC000004098205 SCHEMBL23589779 OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 OCC=C)C=O)O[C@H]C[C@]C=C))COC=O)C=C)[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5 InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 ZSXNBLOPYIJLQV-WSVVRNJXSA-N CC1CC2C(CCC3CCC(C)C(C)C32)C1C CC1C(O)OC2C1CCC1COC(O)C(C)C12 C=C1C(=O)OC2C1CCC1COC(=O)C(=C)C12 CO;C=C(C)C(=O)OC;C=CC;C=C1CCOC1=O IMPPAT3_PHYID004405 CID_5283014 12,13-Epoxy-9-octadecenoic acid 12,13-epoxy-9-octadecenoic acid|12,13-epoxy-octadec-9-enoic-acid|12,13-epoxy-9-octadecenoic acid CID_5283014 CHEMBL281291 CHEBI:165794 SCHEMBL1568580 CCCCCC1OC1C/C=C/CCCCCCCC(=O)O CCCCCCOC3C/C=C/CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ CCPPLLJZDQAOHD-DHZHZOJOSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;C/C=C/C;CC(=O)O IMPPAT3_PHYID004406 CID_2266 Azelaic acid azelaic acid|nonanedioic acid|nonanedioic-acid CID_2266 CHEMBL1238 CHEBI:48131 ZINC000001531036 F2VW3D43YT SCHEMBL3887 MolPort-001-779-873 OC(=O)CCCCCCCC(=O)O OC=O)CCCCCCCC=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID004407 CID_92043183 Bacoside A bacoside a CID_92043183 OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC(=O)[C@@H]3[C@](CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OCCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=O)[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35+,36+,38-,39-,40+,41-/m1/s1 LKCTWIIDXXXXAR-CYGHALRTSA-N CC1CC2CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C2C1 OC1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1 O=C1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)C;CC=C(C)C IMPPAT3_PHYID004408 CID_121596009 Bacoside B bacoside b CID_121596009 OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC(=O)[C@@H]3[C@](CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1OC1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OCCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=O)[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6OCOC[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35?,36+,38-,39-,40+,41-/m1/s1 LKCTWIIDXXXXAR-ONFVQLDPSA-N CC1CC2CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C2C1 OC1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1 O=C1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1 CO;CO[C@@H](C)OC;COC(OC)C;CC(=O)C;CC=C(C)C IMPPAT3_PHYID004409 CID_129636603 Stigmastenol stigmastenol|stigmastenol|Stigmastenol CID_129636603 OC=C[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C OC=C[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H50O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h16,19-27,30H,6-15,17-18H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1 JCAOFOAJYCUPQK-UNOJTMJMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=CO IMPPAT3_PHYID004410 CID_131751152 4-Hydroxy-2H-pyran-3-carboxaldehyde 3-formyl-4-hydroxy-2h-pyran|3-formyl-4-hydroxy-2H-pyran CID_131751152 O/C=C\1/COC=CC1=O O/C=C/COC=CC/6=O InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2/b5-3- NNCHGLIOTHYDFR-HYXAFXHYSA-N CC1CCCCC1C CC1COCCC1O C=C1COC=CC1=O O=C1C=COC/C1=C/O IMPPAT3_PHYID004411 CID_15515703 Jujubogenin jujubogenin|Jujubogenin CID_15515703 ZINC000255263436 CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C CC=C[C@@H]O[C@@]OC[C@@]C5)[C@@H][C@H]6[C@@]C%10)C)O)))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))))))))C InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-/m0/s1 RUDVAOJNIYYYCQ-HUIKYQPJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12C4 C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 CO;CC(C)=CC;CO[C@](C)(C)OC IMPPAT3_PHYID004412 CID_101324856 Pseudojujubogenin pseudojujubogenin|Pseudojujubogenin CID_101324856 CC(=CC1CO[C@@]23[C@H](C1(C)O)[C@H]1CC[C@H]4[C@@]([C@@]1(C3)CO2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)C CC=CCCO[C@][C@H]C6C)O))[C@H]CC[C@H][C@@][C@@]6C9)CO%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))))C InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,23+,24+,26+,27-,28?,29+,30-/m1/s1 XXMXKZMQNIHTRQ-KUZIZKBRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12C4 C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 CO;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004413 CID_91827005 Bacoside A3 bacogenin a3|bacoside a3 CID_91827005 ZINC000255201809 1S862DJ73F MolPort-046-692-097 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1 CDEVGTJBRPBOPH-INTDMYAHSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID004414 CAS_58798-95-1 Bacogenin a2 bacogenin a2 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]([C@H]1O[C@@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H][C@H]O[C@@H][C@@H][C@H]5O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)[C@@H]CO6))C=CC)C))))))))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O InChI=1S/C46H74O17/c1-21(2)14-22-16-58-46-19-45(20-59-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)62-40-35(54)32(51)36(63-40)26(61-38-33(52)30(49)24(48)17-56-38)18-57-39-34(53)31(50)25(15-47)60-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,42+,43-,44+,45+,46-/m1/s1 MOTXTNHNHWTPDJ-UZSSWEHUSA-N C1CCC(CC(CCC2CCCC2)C2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2)CC1 C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1 C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CO[C@@](C)(C)OC;CC(C)=CC;CO[C@@H](OC)C IMPPAT3_PHYID004415 CID_71312547 Bacosine bacosine CID_71312547 ZINC000071773525 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1 CLOUCVRNYSHRCF-CHVGUTEKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID004416 CAS_52470-19-6 Bacogenin-a1 bacogenin-a1 OC[C@@]12CC(=O)[C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@]1(C)OC(C=C1C)(C)C OC[C@@]CC=O)[C@@H][C@H]5CC[C@H][C@@]9C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@]C)OCC=C5C)))C)C InChI=1S/C30H48O4/c1-18-15-25(2,3)34-29(18,8)24-19-9-10-22-27(6)13-12-23(33)26(4,5)21(27)11-14-28(22,7)30(19,17-31)16-20(24)32/h15,19,21-24,31,33H,9-14,16-17H2,1-8H3/t19-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 YJMSOFNZNKEQHI-MEKROJDDSA-N CC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCC1 OC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCO1 O=C1CC2C3CCC4CCCCC4C3CCC2C1C1C=CCO1 CO;CC(=O)C;COC;CC=C(C)C IMPPAT3_PHYID004417 CID_21599442 Bacopaside I bacopaside i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nChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1 SKFWOYHZBNAJGA-YAOMZRCFSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;COS(=O)(=O)O;CO[C@@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID004418 CID_9847922 Plantainoside B plantainoside b CID_9847922 ZINC000033989990 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6)O))O InChI=1S/C23H26O11/c24-11-18-20(30)21(31)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 BBKABLKRAVQMPE-FOXCETOMSA-N CC(CCC1CCCCC1)CC1CCCCC1CCCC1CCCCC1 OC(CCC1CCCCC1)OC1CCCOC1OCCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCOC1OCCc1ccccc1 CO;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID004419 CID_15559069 Ebelin lactone ebelin lactone|ebelin lactone (bacogenin a4) CID_15559069 ZINC000238777307 O=C1OC[C@@]2(C1)[C@H](CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/C=C(/C=C/C=C(C)C)\C O=COC[C@@]C5)[C@H]CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))/C=C/C=C/C=CC)C)))))\C InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1 TUWRBFMVJOJFCL-SZGKVTBMSA-N CC1CCC2(CCCC3C4CCCCC4CCC32)C1 OC1CC2(CCCC3C4CCCCC4CCC32)CO1 O=C1CC2(CCCC3C4CCCCC4CCC32)CO1 COC(=O)C;CO;CC(C)=C/C=C/C(C)=C/C IMPPAT3_PHYID004420 CID_102316758 (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol balanitesin CID_102316758 OC[C@H]1O[C@@H](OC[C@@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)CCC(C4)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CCCC6)O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))))))))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3/t22-,23+,24+,25+,27?,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60?/m1/s1 HPAZMTUJBDFPDN-QHZFXINLSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCC(CC8CCCCC8CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5OCC(OC6OCCCC6OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCCC3OC3OCC(OC4OCCCC4OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC(O)(C)OC;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID004421 CID_441884 Deltonin deltonin|deltonin|Deltonin CID_441884 CHEMBL2207416 CHEBI:4389 ZINC000254132431 39Y54R152I MolPort-046-418-684 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 OLAMGHNQGZIWHZ-YIKYYZBWSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004422 CID_17751019 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-D-mannopyranosyl)-beta-D-glucopyranoside isorhamnetin-3-rutinoside|isorhamnetin-3-rutinoside(narcissin) CID_17751019 ZINC000028816556 SCHEMBL1305418 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1 UIDGLYUNOUKLBM-OPUWVCDQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cO[C@@H](C)OC;CO[C@H](C)OC IMPPAT3_PHYID004423 CID_441885 Protodeltonin protodeltonin CID_441885 CHEMBL2228355 CHEBI:4390 J2RB644IFY OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 RPYHJEFMMXMMHG-AATSBFCISA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID004424 CID_101635466 Balanitin 3 balanitin 3 CID_101635466 ZINC000255211304 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O))O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(54)35(52)38(29(17-47)59-41)60-42-39(34(51)32(49)28(16-46)58-42)61-40-36(53)33(50)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44-,45+/m0/s1 FXOMQOAAJCQQCO-SOLCLNKMSA-N C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4OCCCC4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004425 CID_131752332 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol balanitoside CID_131752332 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3 YGVBGPSWCYFEAW-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCCC6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CCC(OC4OCCCC4OC4CCCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID004426 CID_21117640 Cryptogenin cryptogenin|kryptogenin|cryptogenin|Kryptogenin CID_21117640 CHEMBL389341 CHEBI:81367 ZINC000028817821 BXC9X8B37J OC[C@@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C OC[C@@H]CCC=O)[C@H][C@H]C=O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1 GDKGOXUWEBGZBY-WQTURIIHSA-N CC1CC2CCC3C4CCCCC4CCC3C2C1 OC1CC2CCC3C4CCCCC4CCC3C2C1 O=C1CC2CCC3C4CCCCC4=CCC3C2C1 CO;CC(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID004427 CAS_79975-20-5 Balanitin 2 balanitin 2 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4C3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C50H80O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-45-40(60)37(57)33(53)22(3)65-45)42(36(56)30(16-51)67-47)69-46-41(61)38(58)35(55)31(68-46)19-63-44-39(59)34(54)28(52)18-62-44/h6,20-22,24-47,51-61H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29?,30+,31+,32?,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1 QZSVZGSMQMMOAO-OBJDTETASA-N C1CCC(CCC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)O2)OC1 C1=C2CC(OC3OCCC(OC4CCCC(COC5CCCCO5)O4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@](C)(C)OC IMPPAT3_PHYID004428 CID_75142 beta-Hydroxypropiovanillone 3-hydroxy-1 (4-hydroxy-3-methoxyphenyl)-1-propanone|3-me ether-1-(3,4-dihydroxyphenyl)-3-hydroxy-1-propanone CID_75142 CHEMBL485875 ZINC000001841383 M22UI268J1 SCHEMBL4545341 MolPort-022-379-189 OCCC(=O)c1ccc(c(c1)OC)O OCCC=O)cccccc6)OC)))O InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 NXCPMSUBVRGTSE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC(C)=O;cOC;cO IMPPAT3_PHYID004429 CID_101683498 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17S)-16-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol balagyptin CID_101683498 O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@H](O)C)O)C)C2)C)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O[C@@H][C@@H]O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@@H][C@@H]5[C@H]O)C)))O))))C))))))))C6))C))))))O[C@@H][C@H]6O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1 DHEBGTQGALZORI-SVEVFTHBSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID004430 CID_6440659 n-cis-Feruloyltyramine n-cis feruloyltyramine|n-cis-feruloyltyramine|Feruloyltyramine, N-cis|n-cis-feruloyltyramines CID_6440659 CHEMBL451720 ZINC000013533861 SCHEMBL17693085 COc1cc(/C=C\C(=O)NCCc2ccc(cc2)O)ccc1O COccc/C=C\C=O)NCCcccccc6))O)))))))))))ccc6O InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5- NPNNKDMSXVRADT-UITAMQMPSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 cOC;c/C=C\C(=O)NC;cO IMPPAT3_PHYID004431 CID_25444 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol digitonin CID_25444 CHEMBL404811 SCHEMBL6068 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)C([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6[C@H]O)[C@H][C@@H]5[C@@H][C@]O5)CC[C@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))C[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36?,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 UVYVLBIGDKGWPX-YCCXZQINSA-N C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID004432 CID_44576180 Balanitin 4 balanitin 4 CID_44576180 CHEMBL450126 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40-,41+,42+,43-,44+,45-,46-,47-,48+,49-,50-,51+/m0/s1 XJOTXMLDNWCDRH-YQTWOTKZSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C(CC4CCCCC4)C3)C2)CC1 C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C(OC4CCCCO4)C3)C2)OC1 C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004433 CID_44576181 Balanitin 5 balanitin 5 CID_44576181 CHEMBL524851 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-46-39(60)37(58)34(55)23(4)65-46)40(61)42(31(18-53)68-48)69-47-41(62)43(35(56)30(17-52)67-47)70-45-38(59)36(57)33(54)22(3)64-45/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-,47-,48+,49-,50-,51+/m0/s1 PQXMAIQZWIOGJJ-FDCADYMZSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C(CC4CCCCC4)C3)C2)CC1 C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C(OC4CCCCO4)C3)C2)OC1 C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004434 CID_44576182 Balanitin 6 balanitin 6 CID_44576182 CHEMBL502154 ZINC000299808520 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 OLAMGHNQGZIWHZ-WUTVBGSCSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID004435 CID_13915599 beta-Amyrin palmitate beta-amyrin palmitate|β-amyrin palmitate CID_13915599 CHEMBL455449 ZINC000049841412 MolPort-028-754-123 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37-,38+,39-,43+,44-,45+,46+/m0/s1 VFSRKCNYYCXRGI-JWDOTDQPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CC(=O)OC IMPPAT3_PHYID004436 CID_71307372 (6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione olean-12-ene-3,11-dione CID_71307372 O=C1C=C2[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C O=CC=C[C@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)CC6CC%10)))C)C)))))))C))C InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22?,24-,27-,28+,29-,30-/m1/s1 XQIVDOSRZQSWFL-JRIKAJAYSA-N CC1CCC2C(CCC3C4CCC5CCCCC5C4CC(C)C23)C1 OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1 CC(=O)C=C(C)C;CC(=O)C IMPPAT3_PHYID004437 CID_442070 Phorbol phorbol|phorbols CID_442070 CHEMBL124518 CHEBI:8116 ZINC000004097928 XUZ76S9127 SCHEMBL14937 MolPort-035-920-598 OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O OCC=C[C@H][C@H][C@@]C3C)C))O)[C@@H][C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C))O InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 QGVLYPPODPLXMB-UBTYZVCOSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC(=CC)C;CC1=CCCC1=O IMPPAT3_PHYID004438 CAS_66583-69-5 12-Deoxy-16-hydroxyphorbol-13-palmitate 12-deoxy-16-hydroxyphorbol-13-palmitate CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]3([C@@H]([C@H]1[C@]2(C)CO)C=C(CO)C[C@@]1([C@@H]3C=C(C1=O)C)O)O CCCCCCCCCCCCCCCC=O)O[C@]C[C@H]C)[C@@][C@@H][C@H]6[C@]7C)CO))))C=CCO))C[C@@][C@@H]7C=CC5=O))C))))O))))))O InChI=1S/C36H58O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-35-21-26(3)36(42)28(31(35)33(35,4)24-38)20-27(23-37)22-34(41)29(36)19-25(2)32(34)40/h19-20,26,28-29,31,37-38,41-42H,5-18,21-24H2,1-4H3/t26-,28+,29-,31?,33-,34-,35+,36-/m0/s1 LPOXLIWQVOZIAT-JQCZSOMDSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC1=CCCC1=O;CC(=O)OC;CC(=CC)C IMPPAT3_PHYID004439 CID_322886 Deoxy-5beta-hydroxyphorbol myristate 12-deoxy-5beta-hydroxyphorbol-13-myristate CID_322886 CCCCCCCCCCCCCC(=O)OC12CC(C)C3(C(C1C2(C)C)C=C(CO)C(C1(C3C=C(C1=O)C)O)O)O CCCCCCCCCCCCCC=O)OCCCC)CCC6C7C)C)))C=CCO))CCC7C=CC5=O))C))))O))O)))))O InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-32-20-23(3)33(39)25(28(32)31(32,4)5)19-24(21-35)30(38)34(40)26(33)18-22(2)29(34)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3 OQSMWUIBHRHHMP-UHFFFAOYSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC1=CCCC1=O;CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID004440 CID_322885 12-Deoxyphorbol 13-palmitate 12-deoxyphorbol-13-palmitate CID_322885 CHEBI:69820 ZINC000072320295 CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O CCCCCCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)42-35-22-26(3)36(41)28(31(35)33(35,4)5)21-27(24-37)23-34(40)29(36)20-25(2)32(34)39/h20-21,26,28-29,31,37,40-41H,6-19,22-24H2,1-5H3/t26-,28+,29-,31-,34-,35+,36-/m1/s1 QUVRUINWOFZNJL-IEIRSVMLSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC1=CCCC1=O;CO;CC(=O)OC;CC(=CC)C IMPPAT3_PHYID004441 CID_442006 Baliospermin baliospermin|baliospermin CID_442006 CHEBI:2987 ZINC000008234241 CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O CCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))[C@@H]O[C@]3CO))[C@H][C@][C@H]8C=CC5=O))C))))O))O))))))O InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1 JGUYJMIAKPTIAH-MTAILJIJSA-N CC1CCC2C1CC1CC1C1C3CC3CCC21 OC1CCC2C1CC1OC1C1C3CC3CCC21 O=C1C=CC2C1CC1OC1C1C3CC3CCC21 CC1=CCCC1=O;CO;CC(=O)OC;C[C@]1(C)O[C@H]1C IMPPAT3_PHYID004442 CID_442060 Montanin montanin|Montanin CID_442060 CHEBI:6989 CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C CCCCCCCCCCCCO[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 SNFRINMTRPQQLE-JQWAAABSSA-N CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 CO;C=C(C)C;CC1(OC)OCCO1;C[C@]1(C)O[C@H]1C;CC1=CCCC1=O IMPPAT3_PHYID004443 CID_101281058 methyl (1'S,2R,7'R,8'R,9'R)-9'-[(1S)-1-hydroxyethyl]-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate montanine|Montanine CID_101281058 COC(=O)[C@]12C[C@H]3CN([C@@H]1[C@@H](C3)[C@@H](O)C)CC[C@]12Nc2c(C1=O)cc(cc2)OC COC=O)[C@]C[C@H]CN[C@@H]6[C@@H]C6)[C@@H]O)C))))CC[C@@]8NccC5=O))cccc6))OC InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(27)29-3)18(15)24(11-13)7-6-22(21)19(26)16-9-14(28-2)4-5-17(16)23-22/h4-5,9,12-13,15,18,23,25H,6-8,10-11H2,1-3H3/t12-,13-,15-,18+,21-,22-/m0/s1 QTZPBQMTXNEKRX-UZZXJJOXSA-N CC1C2CCCCC2CC12CCC1CC3CCC1C2C3 OC1C2CCCCC2NC12CCN1CC3CCC1C2C3 O=C1c2ccccc2NC12CCN1CC3CCC1C2C3 COC(C)=O;CN(C)C;CO;cNC;cC(=O)C;cOC IMPPAT3_PHYID004444 CID_52921865 11,13-dihydroxy-9E-tetracosenoic acid axillarenic acid|Axillarenic acid(11,13-dihydroxy-tetracos-trans-9-enoic acid) CID_52921865 SCHEMBL5365148 CCCCCCCCCCCC(CC(/C=C/CCCCCCCC(=O)O)O)O CCCCCCCCCCCCCC/C=C/CCCCCCCC=O)O)))))))))))O)))O InChI=1S/C24H46O4/c1-2-3-4-5-6-7-9-12-15-18-22(25)21-23(26)19-16-13-10-8-11-14-17-20-24(27)28/h16,19,22-23,25-26H,2-15,17-18,20-21H2,1H3,(H,27,28)/b19-16+ AKVZFALHMAASOY-KNTRCKAVSA-N C/C=C/C;CC(=O)O;CO IMPPAT3_PHYID004445 CID_119252 12-Deoxyphorbol 12-deoxyphorbol CID_119252 SCHEMBL12209624 OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C OCC=C[C@H][C@H][C@@]C3C)C))O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C InChI=1S/C20H28O5/c1-10-5-14-18(23,16(10)22)8-12(9-21)6-13-15-17(3,4)19(15,24)7-11(2)20(13,14)25/h5-6,11,13-15,21,23-25H,7-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 CBDIJHBGVGPIIE-MCDHERAVSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC(=CC)C;CC1=CCCC1=O IMPPAT3_PHYID004446 CID_101045971 (1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one 12-deoxy-16-oh-phorbol CID_101045971 OCC1=C[C@H]2[C@@H]3C([C@]3(O)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)(C)CO OCC=C[C@H][C@@H]C[C@]3O)C[C@H][C@@]7[C@H][C@@]C%12)O)C=O)C=C5)C)))))O))C))))C)CO InChI=1S/C20H28O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-15,21-22,24-26H,6-9H2,1-3H3/t11-,13+,14-,15-,17?,18-,19+,20-/m1/s1 XDOXADBJFQBBMY-JZHRCRMDSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC(=CC)C;CC1=CCCC1=O IMPPAT3_PHYID004447 CID_107721 Taxiphyllin (s)-2-(glucopyranosyloxy)-2-(4-hydroxyphenyl)acetonitrile|taxiphyllin|Taxiphyllin CID_107721 CHEMBL469825 CHEBI:16267 ZINC000004095731 SCHEMBL1332701 MolPort-035-706-129 OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]cccccc6))O)))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 NVLTYOJHPBMILU-GMDXDWKASA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO;CC#N IMPPAT3_PHYID004448 CID_6540685 Betanine betanin|betanin|Betanin CID_6540685 ZINC000059206516 5YJC992ZP6 SCHEMBL341294 MolPort-046-683-296 OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1 CTMLKIKAUFEMLE-FTNGGYTGSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C(=CN1CCc2cc(OC3CCCCO3)ccc21)C1=CC=NCC1 CO;cO[C@@H](C)OC;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;cO;CC(=O)O IMPPAT3_PHYID004449 CID_3564 Harmaline Harmaline|harmaline|harmidine|Harmaline|Harmidine CID_3564 CHEMBL340807 CHEBI:28172 ZINC000100014157 CN58I4TOET SCHEMBL199260 COc1ccc2c(c1)[nH]c1c2CCN=C1C COcccccc6)[nH]cc5CCN=C6C InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 RERZNCLIYCABFS-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 C1=NCCc2c1[nH]c1ccccc21 c[nH]c;cOC;cC(C)=NC IMPPAT3_PHYID004450 CID_5280953 Harmine harmine|Harminc|Harmine CID_5280953 CHEMBL269538 CHEBI:28121 ZINC000018847046 4FHH5G48T7 SCHEMBL292955 COc1ccc2c(c1)[nH]c1c2ccnc1C COcccccc6)[nH]cc5ccnc6C InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 BXNJHAXVSOCGBA-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cOC;cnc IMPPAT3_PHYID004451 CID_102146090 Santarubin C santarubin c|Santarubin C CID_102146090 COc1cc2c(c3ccc(c(c3)O)O)c(Cc3ccc(c(c3OC)O)O)c3c(c2c(c1=O)OC)cc1c(o3)cc(c(c1)O)O COcccccccccc6)O))O)))))cCcccccc6OC)))O))O))))))ccc6cc%10=O))OC))))ccco6)cccc6)O))O InChI=1S/C33H26O11/c1-41-26-12-17-27(14-4-6-20(34)22(36)10-14)18(8-15-5-7-21(35)29(39)31(15)42-2)32-19(28(17)33(43-3)30(26)40)9-16-11-23(37)24(38)13-25(16)44-32/h4-7,9-13,34-39H,8H2,1-3H3 WNQSVMHGZCBFLK-UHFFFAOYSA-N CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1 O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 cOC;coc;cO;c=O IMPPAT3_PHYID004452 CID_46173883 Glucobarbarin (2s)-glucobarbarin|glucobarbarin CID_46173883 CHEBI:81001 OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)CC(c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]SC=NOS=O)=O)O))))CCcccccc6))))))O)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1 GAPDDBFHNYHZIS-LNUNAXHXSA-N CC(CCC1CCCCC1)CC1CCCCC1 NC(CCC1CCCCC1)SC1CCCCO1 N=C(CCc1ccccc1)SC1CCCCO1 CO;CC(=NOS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID004453 CID_6453034 (4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid cochalic acid CID_6453034 O[C@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CCC2[C@]3(C)CC[C@@H](C2(C)C)O)[C@@H]2[C@@]1(CCC(C2)(C)C)C(=O)O O[C@H]C[C@]C)C=CC[C@H][C@@]6C)CCC[C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H][C@@]6CCCC6)C)C))))C=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,22+,23+,27+,28-,29-,30-/m1/s1 YKOPWPOFWMYZJZ-GHQYYBFDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004454 CID_13892722 Shanzhiside methyl ester shanzhiside methyl ester|shanzhiside methylester|Shanzhiside methyl ester CID_13892722 CHEMBL1081414 ZINC000031156436 MolPort-001-740-603 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)C[C@H]5O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 KKSYAZCUYVRKML-IRDZEPHTSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID004455 CID_6453480 Acetylbarlerin acetylbarlerin|acetylbarlerin CID_6453480 OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@@](C)(OC(=O)C)C[C@@H]3OC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]OC=C[C@H][C@@H]6[C@@]C)OC=O)C)))C[C@@H]5OC=O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,19+,20-,21-/m0/s1 RWVBOALDCWZGDK-YHYLEVARSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@H](O[C@@H](C)OC)CC1;CC(=O)OC IMPPAT3_PHYID004456 CID_162823 8-O-Acetyl shanzhiside methyl ester barlerin|8-o-acetyl-shanzhiside methylester (barlerin)|8-o-acetyl-shanzhiside methylester (barlerin)|8-o-acetyl-shanzhiside methyl ester CID_162823 CHEMBL463751 ZINC000031475539 SCHEMBL3244727 MolPort-020-006-009 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)OC=O)C)))C[C@H]5O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1 ARFRZOLTIRQFCI-NGQYDJQZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)OC IMPPAT3_PHYID004457 CID_10321418 Ipolamiidoside ipolamiidoside CID_10321418 CHEMBL3426655 ZINC000038514041 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@](C)(CC3)OC(=O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@]C)CC5))OC=O)C)))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H28O12/c1-8(21)31-18(2)4-5-19(26)9(15(25)27-3)7-28-17(14(18)19)30-16-13(24)12(23)11(22)10(6-20)29-16/h7,10-14,16-17,20,22-24,26H,4-6H2,1-3H3/t10-,11-,12+,13-,14-,16+,17+,18+,19+/m1/s1 NYOFAHGLZQTUOP-IXWHQCPLSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)OC IMPPAT3_PHYID004458 CID_44258428 Scutellarein 7-neohesperidoside scutellarein 7-neohesperidoside|scutellarein-7-neohesperidoside CID_44258428 OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O OCCO[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O InChI=1S/C27H30O15/c1-9-18(31)22(35)24(37)26(38-9)42-25-23(36)20(33)16(8-28)41-27(25)40-15-7-14-17(21(34)19(15)32)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,18,20,22-29,31-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26-,27+/m0/s1 CEGDSBAORURRFV-YRFHSESJSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID004459 CID_15559486 Gentioside gentioside CID_15559486 CHEBI:168354 COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)OC1O[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6)c=O)cco6)cccc6O)))OCO[C@@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19-,20+,21-,22+,23+,24-,25?/m0/s1 DNIDCQUDANKQTL-JFLMTCINSA-N CC1C2CCCCC2CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 OC1C2CCCCC2OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 O=c1c2ccccc2oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;cOC;c=O;coc;cO;cOC(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID004460 CID_21633166 [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate barringtogenol b|3β, 16α,22α-28-tetrahydroxy-21β-angeloyloxy-olean-12-en (barringtogenol b)|3β, 16α,22α-28-tetrahydroxy-21β-angeloyloxy-olean-12-en (barringtogenol b) CID_21633166 CHEMBL450240 ZINC000044352161 SCHEMBL4278231 C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)/C C/C=C\C=O)O[C@H][C@H]O)[C@]CO))[C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C)))))))))/C InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1 SJSCBAFROHXGCX-MAVWQDHUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;C/C=C(/C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID004461 CID_102067269 Barringtogenol E barringtogenol e|3α,16α,28-trihydroxy-21β,22α-bis(benzoyloxy)-olean-12-en (barringtogenol e)|3α,16α,28-trihydroxy-21β,22α-bis(benzoyloxy)-olean-12-en (barringtogenol e)|barringtogenol E CID_102067269 OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)(C)C)C OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10OC=O)cccccc6)))))))))OC=O)cccccc6)))))))))C)C)))))C InChI=1S/C44H58O7/c1-39(2)24-30-29-18-19-32-41(5)22-21-33(46)40(3,4)31(41)20-23-42(32,6)43(29,7)25-34(47)44(30,26-45)36(51-38(49)28-16-12-9-13-17-28)35(39)50-37(48)27-14-10-8-11-15-27/h8-18,30-36,45-47H,19-26H2,1-7H3/t30-,31-,32+,33-,34+,35-,36-,41-,42+,43+,44-/m0/s1 LIPKTXZLLQVEQO-HBSVFKPZSA-N CC(CC1CCC2C(CCC3C4CCC5CCCCC5C4CCC23)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CCC2C3CCC4C5CCCCC5CCC4C3CCC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC;CC=C(C)C IMPPAT3_PHYID004462 CID_102067268 Barringtonic acid barringtonic acid|barringtonic acid CID_102067268 O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-25(2)9-11-30(24(36)37)12-10-27(4)16(17(30)13-25)7-8-20-26(3)14-19(32)22(33)29(6,23(34)35)21(26)18(31)15-28(20,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18+,19+,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 ZWGDHMQHMLJPRC-KTIMPSPGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004463 CID_12443218 Tanginol tanginol|Tanginol CID_12443218 ZINC000255262367 OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)[C@@H](O)[C@@H](O)[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)[C@@H]O)[C@@H]O)[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C InChI=1S/C30H50O6/c1-25(2)11-12-30(16-32)18(13-25)17-7-8-19-26(3)10-9-20(33)27(4,15-31)23(26)22(35)24(36)29(19,6)28(17,5)14-21(30)34/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26+,27+,28+,29-,30+/m0/s1 RHIFOHHHOHKTQC-IMFMRMSRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID004464 CID_69569292 Barrigenic acid barrigenic acid|2α,3β-19β-trihydroxy-olean-12-en-23,28-dioic acid (barrigenic acid)|2α,3β-19β-trihydroxy-olean-12-en-23,28-dioic acid (barrigenic acid) CID_69569292 SCHEMBL5796332 O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](O)C(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]O)CC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22-,26-,27-,28-,29+,30+/m1/s1 BBJQJXRZAZWPBL-REHDKUHTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004465 CID_12299992 Barringtogenic acid barringtogenic acid CID_12299992 ZINC000168534344 SCHEMBL5797464 O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 IDGXIXSKISLYAC-DVYFWEHRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004466 CID_45272347 Bartogenic acid barrinic acid|19-α-epimer of barrigenic acid (barrinic acid)|19-α-epimer of barrigenic acid (barrinic acid) CID_45272347 CHEMBL551967 ZINC000096903104 SCHEMBL5799900 O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 BBJQJXRZAZWPBL-SOTYDYGCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004467 CID_101665305 Barringtoside A barringtoside a CID_101665305 ZINC000255219975 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))O)))))CO)))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C47H76O20/c1-42(2)14-20-19-8-9-24-44(5)12-11-26(43(3,4)23(44)10-13-45(24,6)46(19,7)15-25(51)47(20,18-49)37(59)36(42)58)64-41-35(67-40-31(56)29(54)28(53)22(16-48)63-40)33(32(57)34(66-41)38(60)61)65-39-30(55)27(52)21(50)17-62-39/h8,20-37,39-41,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,39-,40-,41+,44-,45+,46+,47-/m0/s1 IPQMURZQKXFIMN-MHXYGZGISA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004468 CID_101665687 Barringtoside B barringtoside b CID_101665687 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C(C)C)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))COC=O)CC)C))))))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C56H88O22/c1-12-25(4)47(70)78-44-43(66)56(23-72-46(69)24(2)3)27(19-51(44,5)6)26-13-14-31-53(9)17-16-33(52(7,8)30(53)15-18-54(31,10)55(26,11)20-32(56)59)74-50-42(77-49-38(64)36(62)35(61)29(21-57)73-49)40(39(65)41(76-50)45(67)68)75-48-37(63)34(60)28(58)22-71-48/h12-13,24,27-44,48-50,57-66H,14-23H2,1-11H3,(H,67,68)/b25-12+/t27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,48-,49-,50+,53-,54+,55+,56-/m0/s1 JTTZDDVQCIGWHI-ABVCYSLDSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C;C/C=C(\C)C(=O)OC;COC(C)=O IMPPAT3_PHYID004469 CID_101665306 Barringtoside C barringtoside c CID_101665306 ZINC000255219974 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))O)))))CO)))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C47H76O20/c1-42(2)14-20-19-8-9-24-44(5)12-11-26(43(3,4)23(44)10-13-45(24,6)46(19,7)15-25(51)47(20,18-49)37(59)36(42)58)64-41-35(67-40-31(56)29(54)28(53)22(16-48)63-40)33(32(57)34(66-41)38(60)61)65-39-30(55)27(52)21(50)17-62-39/h8,20-37,39-41,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,39-,40-,41+,44-,45+,46+,47-/m0/s1 IPQMURZQKXFIMN-FGWFOUNRSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004470 CID_21594185 Acutangulic acid acutangulic acid CID_21594185 SCHEMBL5795815 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@]2(O)CC(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@]6O)CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H48O5/c1-24(2)12-14-29(23(33)34)15-13-28(7)21(30(29,35)17-24)9-8-20-26(5)16-18(31)22(32)25(3,4)19(26)10-11-27(20,28)6/h9,18-20,22,31-32,35H,8,10-17H2,1-7H3,(H,33,34)/t18-,19+,20-,22+,26+,27-,28-,29-,30-/m1/s1 XCALJCXXEUHHKS-LDXZOFFSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004471 CID_122724 Celastrol celastrol|triterpene|celastrol CID_122724 CHEMBL301982 CHEBI:63959 ZINC000019795938 L8GG98663L SCHEMBL14954 MolPort-003-665-482 O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C O=CC=CC=CC=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C))))))))C=C6O))C InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 KQJSQWZMSAGSHN-JJWQIEBTSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 O=C1C=CC2=CC=C3C(CCC4C3CCC3CCCCC34)C2=C1 CC1=C(O)C(=O)C=C2CC(=CC=C21)C;CC(=O)O IMPPAT3_PHYID004472 CID_44273839 Dimethyl ester dimethyl ester CID_44273839 CHEMBL21231 ZINC000028235235 COC(=O)CN(Cc1ccccc1OC(=O)C)CCN(Cc1ccccc1OC(=O)C)CC(=O)OC COC=O)CNCcccccc6OC=O)C))))))))))CCNCcccccc6OC=O)C))))))))))CC=O)OC InChI=1S/C26H32N2O8/c1-19(29)35-23-11-7-5-9-21(23)15-27(17-25(31)33-3)13-14-28(18-26(32)34-4)16-22-10-6-8-12-24(22)36-20(2)30/h5-12H,13-18H2,1-4H3 OJURWUUOVGOHJZ-UHFFFAOYSA-N C(CCCC1CCCCC1)CCC1CCCCC1 C1CCC(CNCCNCC2CCCCC2)CC1 c1ccc(CNCCNCc2ccccc2)cc1 COC(C)=O;CN(C)C;cOC(C)=O IMPPAT3_PHYID004473 CID_21593944 (2R,3R,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid bartogenic acid CID_21593944 ZINC000138682300 SCHEMBL5796524 O[C@@H]1C[C@@]2(C)[C@H]([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29-,30+/m1/s1 BBJQJXRZAZWPBL-AOVBODNOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004474 CID_21574243 R1-Barrigenol barrigenol r1|Barrigenols-r1|r1-barrigenol|r1 barrigenol|barringenol r1 CID_21574243 CHEMBL520888 OC[C@@]12[C@@H](O)[C@H](O)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@][C@@H]O)[C@H]O)CC[C@H]6C=CC[C@H][C@@][C@@]6[C@H][C@H]%14O))O))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18-,19+,20-,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1 DZVVEETZRZUXLI-RVWOYFKVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID004475 CID_10196837 Delphinidin 3-O-beta-D-sambubioside delphinidin 3-sambubioside|delphinidin-3-sambubiosides|delphinidin-3-sambubioside|Delphinidin-3-sambubiosides CID_10196837 CHEBI:74810 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1 TWYYVOVDSNRIJM-AFAGGVQESA-O C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID004476 CID_90658633 Gomphrenin I gomphrenin i CID_90658633 OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))C[C@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1 IKCBLEDGTPAJDE-FTNGGYTGSA-N C1CCC(CCC2CCC3CCC(CC4CCCCC4)CC23)CC1 C1CCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)OC1 C(=CN1CCc2ccc(OC3CCCCO3)cc21)C1=CC=NCC1 CO;cO[C@@H](C)OC;cO;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;CC(=O)O IMPPAT3_PHYID004477 CHEMSPIDER_10142347 Gomphrenin II Gomphrenin II OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](/[N+]/3=C\C=C\2/C[C@@H](NC(=C2)C(=O)O)C(=O)O)C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))C[C@H]/[N+]/5=C\C=C/C[C@@H]NC=C/6)C=O)O))))C=O)O))))))))C=O)[O-])))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19-,20-,24-/m1/s1 YUDKHXMQDKVDGU-ILSCUSFNSA-N C1CCC(CCC2CCC3CCC(CC4CCCCC4)CC23)CC1 C1CCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)OC1 C1=CC(=CC=[N+]2CCc3ccc(OC4CCCCO4)cc32)CCN1 CO;cO[C@@H](C)OC;cO;c/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)O;CC(=O)[O-] IMPPAT3_PHYID004478 CID_101105498 Gomphrenin III gomphrenin iii|Gomphrenin III CID_101105498 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)C[C@H](N4/C=C/C3=CC(=N[C@@H](C3)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O COccc/C=C/C=O)OC[C@H]O[C@@H]Occcccc6O)))C[C@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1 PXNIAEJRBLDIMX-KTIVJGJCSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CCC(CCC4CCCCC4)C3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)N(C=CC2=CC=NCC2)CC3)O1 cOC;c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;CC(=O)O;CO IMPPAT3_PHYID004479 CID_101105495 Isogomphrenin I isogomphrenin i CID_101105495 OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](N3/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))C[C@@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14+,17+,18+,19-,20+,24+/m0/s1 IKCBLEDGTPAJDE-VRFZYHLASA-N C1CCC(CCC2CCC3CCC(CC4CCCCC4)CC23)CC1 C1CCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)OC1 C(=CN1CCc2ccc(OC3CCCCO3)cc21)C1=CC=NCC1 CO;cO[C@@H](C)OC;cO;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;CC(=O)O IMPPAT3_PHYID004480 CID_101105497 Isogomphrenin II isogomphrenin ii|Isogomphrenin II CID_101105497 O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](N3/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O O=C/C=C/cccccc6))O)))))))OC[C@H]O[C@@H]Occcccc6O)))C[C@@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1 YGLDJHLOOPYMED-ALAGVQDISA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CCC(CCC4CCCCC4)C3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)N(C=CC2=CC=NCC2)CC3)O1 c/C=C/C(=O)OC;cO;cO[C@@H](C)OC;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;CC(=O)O;CO IMPPAT3_PHYID004481 CID_6324775 Betacyanin beta-cyanin|betacyanin|betacyanin|Cyanin, beta-|β-cyanin CID_6324775 CHEMBL1172614 CHEBI:3080 SCHEMBL21638973 OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\C=C/4\C[C@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@H]/[N+]=C\C=C\C[C@H]NC=C\6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 DHHFDKNIEVKVKS-FMOSSLLZSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1 CO;cO[C@@H](C)OC;c/[N+](=C/C=C1\C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-] IMPPAT3_PHYID004482 CID_5281404 Harman harman|harmane|loturine|passiflorine|passiflorine+|Harman CID_5281404 CHEMBL12014 CHEBI:5623 ZINC000006069162 82D6J0535P SCHEMBL141723 MolPort-000-875-443 Cc1nccc2c1[nH]c1c2cccc1 Ccncccc6[nH]cc5cccc6 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 PSFDQSOCUJVVGF-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cnc;c[nH]c IMPPAT3_PHYID004483 CID_5367745 Isopropyl tiglate isoprenyl tiglate|isopropyl tiglate CID_5367745 ZINC000002566029 50936QM86D SCHEMBL666918 C/C=C(/C(=O)OC(C)C)\C C/C=C/C=O)OCC)C))))\C InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+ VUPBIVVRPJDWNW-FNORWQNLSA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID004484 CID_10436 Orcinol orcinol CID_10436 CHEMBL110059 CHEBI:16536 ZINC000000391826 534PMB3438 SCHEMBL68497 MolPort-000-157-502 Cc1cc(O)cc(c1)O CcccO)ccc6)O InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 OIPPWFOQEKKFEE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID004485 CID_12649 gamma-Thujaplicin α-thujaplicin|α-thjaplicin CID_12649 CHEMBL1275999 CHEBI:10578 ZINC000000899531 SCHEMBL10668692 CC(c1ccc(=O)c(cc1)O)C CCcccc=O)ccc7))O))))))C InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) WKEWHSLZDDZONF-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 cO;c=O IMPPAT3_PHYID004486 CID_91746503 Dictamnol dictamnol|Dictamnol CID_91746503 C=C1CCC=CC2C1CC[C@]2(C)O C=CCCC=CCC7CC[C@]5C)O InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10?,11?,12-/m0/s1 FIZZAWTVIDYQPI-MCIGGMRASA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCC=CC2CCCC12 C=C(C)C;CC=CC;CO IMPPAT3_PHYID004487 CID_6428437 Bornyl angelate bornyl angelate CID_6428437 ZINC000033950772 C/C=C(\C(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C C/C=C\C=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C)))))))/C InChI=1S/C15H24O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h6,11-12H,7-9H2,1-5H3/b10-6-/t11-,12+,15+/m0/s1 ZUVAGNOBOHVXJJ-BZWVZTCCSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 C/C=C(/C)C(=O)OC IMPPAT3_PHYID004488 CID_15979 Pristane 2,6,10,14-tetramethyl-pentadecane|2,6,10,14-tetramethylpentadecane|2, 6, 10, 14-tetramethylpentadecane (pristane)|2, 6, 10, 14-tetramethylpentadecane (pristane)|pristane|2,6,10,-tetramethylpentadecane (pristane) CID_15979 CHEBI:53181 26HZV48DT1 SCHEMBL20928 CC(CCCC(C)C)CCCC(CCCC(C)C)C CCCCCCC)C)))))CCCCCCCCC)C)))))C InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 XOJVVFBFDXDTEG-UHFFFAOYSA-N IMPPAT3_PHYID004489 CID_176596 Momordin Ic momordin ic CID_176596 CHEMBL470172 ZINC000095615431 SCHEMBL16556181 MolPort-020-005-783 OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O OC=O)[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1 HWYBGIDROCYPOE-WEAQAMGWSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CC(=O)O;CO[C@@H](C)OC;CC=C(C)C;CO;CO[C@@H](OC)C IMPPAT3_PHYID004490 CID_6442526 Bauhinin bauhinin CID_6442526 ZINC000005998154 N#C/C=C\1/C=C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC N#C/C=C/C=C[C@H][C@@H][C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))OC InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3/b7-4-/t8-,9-,10-,11+,12+,13-,14+,15+/m1/s1 LZYYZVIACZQHFH-VWNCQVFTSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1OC1CCCCO1 C=C1C=CCCC1OC1CCCCO1 CC=C/C(=C/C#N)C;CO[C@@H](C)OC;CO;COC IMPPAT3_PHYID004491 CID_44258415 5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-xylopyranoside 5,6-dihydroxy-7-methoxyflavone-6-O-β-D-xylopyranoside|5,6-dihydroxy-7-methoxyflavone-6-o-β-d-xylopyranoside CID_44258415 COc1cc2oc(cc(=O)c2c(c1O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O)c1ccccc1 COcccoccc=O)c6cc%10O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))O)))))cccccc6 InChI=1S/C21H20O9/c1-27-15-8-14-16(11(22)7-13(29-14)10-5-3-2-4-6-10)18(25)20(15)30-21-19(26)17(24)12(23)9-28-21/h2-8,12,17,19,21,23-26H,9H2,1H3/t12-,17+,19?,21+/m1/s1 MBUDKOJZMLXUOB-HXQZHYKESA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 cOC;coc;c=O;cO[C@@H](C)OC;CO;cO IMPPAT3_PHYID004492 CID_624971 Racemosol racemosol|Racemosol|racemosal CID_624971 CHEMBL1173076 COc1ccc2c(c1O)CCc1c3C2CC(C)(C)Oc3c(c(c1)O)C COcccccc6O))CCccC7CCC)C)Oc6ccc%10)O))C InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3 PXUNBQVWLWLIHU-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC3CCCC2C31 C1CCC2C(C1)CCC1CCCC3OCCC2C13 c1ccc2c(c1)CCc1cccc3c1C2CCO3 cO;cOC IMPPAT3_PHYID004493 CID_11851219 Pacharin pacharin|Pacharin|pacharin (1,7-dihydroxy-3-methoxy-2-methyl-dibenzo(2,3-6, 7)oxepin) CID_11851219 CHEMBL482048 ZINC000014635211 COc1cc2C=Cc3c(Oc2c(c1C)O)cccc3O COcccC=CccOc7cc%11C))O))))cccc6O InChI=1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3 OZKUMALKRPIULU-UHFFFAOYSA-N C1CCC2CC3CCCCC3CCC2C1 C1CCC2OC3CCCCC3CCC2C1 C1=Cc2ccccc2Oc2ccccc21 cOC;cC=Cc;cOc;cO IMPPAT3_PHYID004494 CID_136936 2,2-Dimethylchroman 2,2-dimethylchroman CID_136936 ZINC000001691696 SCHEMBL546544 MolPort-001-764-280 CC1(C)CCc2c(O1)cccc2 CCC)CCccO6)cccc6 InChI=1S/C11H14O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6H,7-8H2,1-2H3 MITIYLBEZOKYLX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cOC IMPPAT3_PHYID004495 CID_10404106 Demethylracemosol 1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta[1,2,3-de][1]-benzopyran-5,9,10-triol CID_10404106 CHEMBL1173441 Oc1c(O)ccc2c1CCc1c3C2CC(C)(C)Oc3c(c(c1)O)C OccO)cccc6CCccC7CCC)C)Oc6ccc%10)O))C InChI=1S/C20H22O4/c1-10-16(22)8-11-4-5-13-12(6-7-15(21)18(13)23)14-9-20(2,3)24-19(10)17(11)14/h6-8,14,21-23H,4-5,9H2,1-3H3 VKSWXZSFBSSEFC-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC3CCCC2C31 C1CCC2C(C1)CCC1CCCC3OCCC2C13 c1ccc2c(c1)CCc1cccc3c1C2CCO3 cO;cOC IMPPAT3_PHYID004496 CID_15127384 1,7,8,12b-Tetrahydro-2,2,4-trimethyl-2h-benzo[6,7]cyclohepta[1,2,3-de][1]benzopyran-5,10,11-triol 1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta[1,2,3-de][1]-benzopyran-5,10,11-triol CID_15127384 Oc1cc2c(cc1O)CCc1c3C2CC(C)(C)Oc3c(c(c1)O)C Occcccc6O)))CCccC7CCC)C)Oc6ccc%10)O))C InChI=1S/C20H22O4/c1-10-15(21)7-12-5-4-11-6-16(22)17(23)8-13(11)14-9-20(2,3)24-19(10)18(12)14/h6-8,14,21-23H,4-5,9H2,1-3H3 FVOXKDONPDCNHL-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC3CCCC2C31 C1CCC2C(C1)CCC1CCCC3OCCC2C13 c1ccc2c(c1)CCc1cccc3c1C2CCO3 cO;cOC IMPPAT3_PHYID004497 CID_44256978 Malvidin 3-diglucoside malvidin 3-diglucoside|malvidin-3-diglucoside CID_44256978 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18?,19?,21-,22-,23?,24?,25-,27?,28+,29-/m1/s1 OHMJOPXOJGZQLD-WPYVBSSDSA-O C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC;CO[C@@H](C)OC IMPPAT3_PHYID004498 CID_443652 Oenin malvidin 3-o-glucoside|malvidin-3-glucoside|Malvidin-3-glucoside CID_443652 CHEMBL403236 CHEBI:31799 ZINC000004102356 SCHEMBL6139047 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 PXUQTDZNOHRWLI-OXUVVOBNSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID004499 CID_44256853 Peonidin acetyl 3,5-diglucoside peonidin-3-diglucoside CID_44256853 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)C)[C@H](C(C2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)C))))[C@H]CC6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20?,21?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1 KOJLDSZARRTMAS-AUEIVSKPSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;COC(C)=O;c[o+]c;cOC IMPPAT3_PHYID004500 CID_641747 8,9-Dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin CID_641747 ZINC000013480382 COc1c2CCc3c(Oc2c(c(c1OC)C)O)cccc3O COccCCccOc7ccc%11OC)))C))O))))cccc6O InChI=1S/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H3 PVDUOXDXTUMWSM-UHFFFAOYSA-N C1CCC2CC3CCCCC3CCC2C1 C1CCC2OC3CCCCC3CCC2C1 c1ccc2c(c1)CCc1ccccc1O2 cOC;cOc;cO IMPPAT3_PHYID004501 CID_188113 Isocomene isocomene CID_188113 CC1=C[C@]2(C3([C@@]1(C)CC[C@H]3C)CCC2)C CC=C[C@]C[C@@]5C)CC[C@H]5C)))))CCC5))))C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1 SAOJPWFHRMUCFN-LKWLHFCZSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC2CCCC23CCCC13 CC(=CC)C IMPPAT3_PHYID004502 CID_5352485 14-Hydroxy-alpha-humulene 14-hydroxy-α-humulene CID_5352485 OCC1(C)/C=C/C/C(=C/CC/C(=C/C1)/C)/C OCCC)/C=C/C/C=C/CC/C=C/C%11))/C)))))/C InChI=1S/C15H24O/c1-13-6-4-7-14(2)9-11-15(3,12-16)10-5-8-13/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3/b10-5+,13-6+,14-9+ YLOBZQJVNNUEPZ-NYAJVKMDSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCC=CCCC=CC1 CO;C/C=C/C;C/C=C(\C)C IMPPAT3_PHYID004503 CID_1549111 cis-Caffeic acid caffeate|cis-caffeic acid CID_1549111 CHEMBL1320034 CHEBI:17395 ZINC000004482687 SCHEMBL3682144 OC(=O)/C=C\c1ccc(c(c1)O)O OC=O)/C=C\cccccc6)O))O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- QAIPRVGONGVQAS-RQOWECAXSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)O;cO IMPPAT3_PHYID004504 CID_11458 6-O-beta-D-Galactopyranosyl-D-galactose melibiose CID_11458 CHEBI:61827 ZINC000004096703 SCHEMBL38974 MolPort-006-111-946 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 DLRVVLDZNNYCBX-ZZFZYMBESA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@H](C)OC;CO[C@@H](O)C IMPPAT3_PHYID004505 CID_5320287 Ombuin ombuin|Ombuin CID_5320287 CHEMBL75589 CHEBI:67493 ZINC000001645590 Z3K3F0YR3W SCHEMBL1252211 MolPort-039-338-131 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC COcccO)ccc6)occc6=O))O))cccccc6)O))OC InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3 BWORNNDZQGOKBY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID004506 CID_6763 9,10-Phenanthrenequinone phenanthraquinone CID_6763 CHEMBL51931 CHEBI:37454 ZINC000001529614 42L7BZ8H74 SCHEMBL43050 MolPort-000-639-548 O=C1C(=O)c2ccccc2-c2c1cccc2 O=CC=O)cccccc6-cc%10cccc6 InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H YYVYAPXYZVYDHN-UHFFFAOYSA-N CC1C(C)C2CCCCC2C2CCCCC12 OC1C(O)C2CCCCC2C2CCCCC12 O=C1C(=O)c2ccccc2-c2ccccc21 cC(=O)C(=O)c IMPPAT3_PHYID004507 CID_159287 Malvidin malvidin|Malvidin CID_159287 CHEMBL255753 CHEBI:6674 ZINC000000897714 SCHEMBL21739 COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O))))O InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 KZMACGJDUUWFCH-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c IMPPAT3_PHYID004508 CID_164544 Peonidin chloride peonidin|peonidin chloride|Peonidin CID_164544 CHEMBL589665 CHEBI:75033 D0O766G47B SCHEMBL20016 MolPort-003-935-844 COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O.[Cl-] COcccccc6O))))c[o+]cccO)ccc6cc%10O))))O.[Cl-] InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H OGBSHLKSHNAPEW-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c;[Cl-] IMPPAT3_PHYID004509 CID_45266905 Beaumontoside beaumontoside CID_45266905 SCHEMBL7166797 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+,30-/m0/s1 YBZZSZQZDODUAA-APJQWBIYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 C[C@H](OC)OC;COC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004510 CID_56841099 Beauwalloside beauwalloside CID_56841099 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24+,25-,27-,28-,29-,30-,31+,32-/m0/s1 JLPDBLFIVFSOCC-NHZSRKBRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004511 CID_11541511 Oleandrin folinerin|oleandrin|Oleandrin|Folinerin|foliandrin CID_11541511 CHEMBL4285883 CHEBI:59030 ZINC000008214621 II95UDU7I4 SCHEMBL25049 MolPort-002-530-162 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 JLPDBLFIVFSOCC-XYXFTTADSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004512 CID_4369270 Digitoxigenin digitoxigenin CID_4369270 CHEMBL1453 CHEBI:42219 ZINC000003875959 S63WOD4VOL SCHEMBL61224 MolPort-002-513-646 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 XZTUSOXSLKTKJQ-CESUGQOBSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID004513 CID_9802865 Oleandrigenin oleandrigenin CID_9802865 CHEMBL374839 CHEBI:63508 ZINC000008765047 GQ25UYW4QV SCHEMBL4905625 MolPort-005-909-750 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1 IWCNCUVTGOMGKG-YOVVEKLRSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1;CC(=O)OC IMPPAT3_PHYID004514 CID_15908521 Beesioside I beesioside i CID_15908521 CHEMBL4550387 ZINC000255272515 CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H]2[C@@]3([C@]1(C)[C@@H]1CC[C@@H]4[C@@]5([C@@]1(CC3)C5)CC[C@@H](C4(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO[C@@]1(O[C@@]2(C)CC1)C(O)(C)C CC=O)O[C@@H][C@H]OC=O)C)))[C@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))CO[C@@]O[C@@]7C)CC5))))CO)C)C InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34+,35-,36-,37+,38+,39+/m1/s1 UZSZTNKGIQMEOL-QGODIXMOSA-N C1CCC(CC2CCC34CC35CCC36CCC7CCC(C7)C3CCC6C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1 CC(=O)OC;CO;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID004515 CID_101321327 Beesioside II beesioside ii CID_101321327 CC(=O)OC[C@@]12CC[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)OC(=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)OC[C@]CC[C@][C@H][C@]6C)[C@H][C@@H][C@@H]9[C@]C)CC[C@@H]O5)CO)C)C)))))))O))OC=O)C)))))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C39H62O12/c1-20(40)48-19-39-16-15-38-18-37(38)14-12-25(50-32-28(44)27(43)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(49-21(2)41)29(45)30(39)35(7)13-11-26(51-35)34(5,6)46/h22-32,42-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,35+,36-,37-,38+,39+/m1/s1 TVJIGVYTXZVMBU-JYXUTFFHSA-N C1CCC(CC2CCC34CC35CCC3C(C6CCCC6)CCC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 COC(C)=O;CO[C@@H](OC)C;CO;COC;CC(=O)OC IMPPAT3_PHYID004516 CID_21637572 Beesioside III beesioside iii CID_21637572 CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@]1(C4)C[C@H]2O)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C1(C)CCC(O1)C(O)(C)C CC=O)O[C@H][C@H]O)[C@@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@]6C3)C[C@H]%10O))))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))CC)CCCO5)CO)C)C InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1 FRLGNHGNKSPOGU-LYRNJPNDSA-N C1CCC(CC2CCC34CC35CCC3C(C6CCCC6)CCC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 CC(=O)OC;CO;COC;CO[C@@H](OC)C IMPPAT3_PHYID004517 CID_9261 Pyrazine pyrazine CID_9261 CHEMBL15797 CHEBI:30953 ZINC000001692439 2JKE371789 SCHEMBL5179 MolPort-000-158-413 n1ccncc1 nccncc6 InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H KYQCOXFCLRTKLS-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID004518 CID_3580556 (4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate isomultiflorenyl-acetate CID_3580556 CC(=O)OC1CCC2(C(C1(C)C)CCC1=C2CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C)C)C CC=O)OCCCCCC6C)C))CCC=C6CCCC6C)CCCC6CCC)C)CC6)))))C)))))C)))))))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3 IQPSCJJRYFMIOC-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 COC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID004519 CID_12309496 alpha-Glutinol alnusenol CID_12309496 CHEBI:68874 ZINC000070454405 O[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C O[C@@H]CC[C@@H]C=CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))))C6C)C InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24-,27-,28+,29-,30+/m1/s1 HFSACQSILLSUII-VXRRTDEQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID004520 CID_445929 alpha-D-galactopyranuronic acid homogalacturonan|calcium pectate|pectine CID_445929 CHEBI:33885 ZINC000004228259 CEP8I6411H SCHEMBL12468784 O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 AEMOLEFTQBMNLQ-BKBMJHBISA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@H](O)C;CC(=O)O;CO IMPPAT3_PHYID004521 CID_12312990 Multiflorenol multiflorenol|Multiflorenol|mulitiflorenol CID_12312990 ZINC000059779534 S2TU3PU8DO MolPort-047-605-872 O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 ZDFUASMRJUVZJP-GIIHIBIBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID004522 CID_26808 2,3,5-Trimethylpyrazine 2,3,5-trimethylpyrazine|2, 3, 5-trimethyl pyrazine|2, 3, 5-trimethyl pyrazine|pyrazine, trimethyl|trimethy lpyrazineb|trimethyl pyrazine! CID_26808 CHEMBL320146 ZINC000000406999 Q8PR0W8TIT SCHEMBL107646 MolPort-002-497-752 Cc1cnc(c(n1)C)C Cccnccn6)C))C InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 IAEGWXHKWJGQAZ-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID004523 CID_159970 (2s,4As,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid bryonolic acid|bryonolic acid (3 beta-hydroxy-d_c-friedoolean-8-en-29-oic acid)|bryonolic acid|bryonolic acid CID_159970 CHEBI:65846 ZINC000031460151 J7YR6A878I SCHEMBL1404433 O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))C)))))))))C InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 BHVJSLPLFOAMEV-UHIFYLTQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=C(C)C)C;CC(=O)O IMPPAT3_PHYID004524 CID_441678 Euphol euphol|euphadienol|Euphadienol|euphol|Euphol|Euphol|euphadienol CID_441678 CHEMBL465181 CHEBI:4940 ZINC000004097719 SCHEMBL541497 MolPort-027-836-465 CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1 CAHGCLMLTWQZNJ-WZLOIPHISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004525 CID_101257 Tirucallol (+)-tirucallol|tirucallol|Tirucallol CID_101257 CHEBI:175463 SCHEMBL244737 MolPort-046-790-358 CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 CAHGCLMLTWQZNJ-HGKXYCPESA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004526 CID_11876210 Isomultiflorenol isomultiflorenol|Isomultiflorenol CID_11876210 CHEBI:62262 ZINC000004082224 O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 MCSMMGJCXCBSKD-XCHVDQMNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=C(C)C)C IMPPAT3_PHYID004527 CID_442333 Oxyacanthine oxyacanthine|oxycanthine|Oxyacanthine CID_442333 CHEMBL509999 CHEBI:7853 ZINC000030726947 SCHEMBL459317 MolPort-001-728-118 COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 HGNHIFJNOKGSKI-WDYNHAJCSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004528 CID_630739 (+/-)-Karachine karachine CID_630739 COc1ccc2c(c1OC)C1CC3(C2C2(N1CCc1c2cc2OCOc2c1)CC(=O)C3)C COcccccc6OC)))CCCC6CN6CCcc6ccOCOc5c9))))))))))))CC=O)C6)))))C InChI=1S/C26H27NO5/c1-25-10-15(28)11-26-17-9-21-20(31-13-32-21)8-14(17)6-7-27(26)18(12-25)22-16(24(25)26)4-5-19(29-2)23(22)30-3/h4-5,8-9,18,24H,6-7,10-13H2,1-3H3 CFSSZVBJSHOACV-UHFFFAOYSA-N CC1CC2CC3C4CCCCC4C2C2(C1)C1CC4CCCC4CC1CCC32 OC1CC2CC3C4CCCCC4C2C2(C1)C1CC4OCOC4CC1CCN32 O=C1CC2CC3c4ccccc4C2C2(C1)c1cc4c(cc1CCN32)OCO4 cOC;CN(C)C;c1cOCO1;CC(=O)C IMPPAT3_PHYID004529 CID_275182 Berbamine berbenine|berbamine|berbamine CID_275182 CHEMBL504323 CHEBI:3063 ZINC000030726840 V5KM4XJ0WM SCHEMBL19039 MolPort-001-728-239 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6O))))))))cc6))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 DFOCUWZXJBAUSQ-URLMMPGGSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID004530 CID_122361330 Meratin meratin|Meratin|meratin (quercetin-3-diglucoside) CID_122361330 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC1OC(CO)[C@@H](C([C@@H]1O)O)O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6OCOCCO))[C@@H]C[C@@H]6O))O))O)))))))O))O InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14?,15-,17+,19?,20-,21+,22-,24-,26?,27+/m1/s1 UTECWQIXBMWRRR-LMGQGNMHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;COC(OC)C IMPPAT3_PHYID004531 CID_362574 Promoline aromoline CID_362574 CHEMBL508781 ZINC000042835190 DHU37V4Q3Q COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6O))OC))))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 LFFQVHXIFJLJSP-IZLXSDGUSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004532 CID_73442 Palmatine chloride palmatine chloride CID_73442 CHEMBL274189 ZJ6W8881Z8 SCHEMBL754702 MolPort-000-828-015 COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[Cl-] COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC.[Cl-] InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1 RLQYRXCUPVKSAW-UHFFFAOYSA-M C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;[Cl-] IMPPAT3_PHYID004533 CID_12456 Berberine chloride berberine chloride CID_12456 CHEMBL12089 CHEBI:31271 UOT4O1BYV8 SCHEMBL153906 MolPort-001-742-620 COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[Cl-] COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[Cl-] InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 VKJGBAJNNALVAV-UHFFFAOYSA-M C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;c[n+](c)C;c1cOCO1;[Cl-] IMPPAT3_PHYID004534 CID_197835 beta-Hydrastine hydrastine|beta-hydrastine|β-hydrastine CID_197835 CHEMBL1256919 CHEBI:69919 ZINC000019972672 8890V3217X SCHEMBL337253 MolPort-003-941-630 COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6ccOCOc5c9 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 JZUTXVTYJDCMDU-MOPGFXCFSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 cOC;cC(=O)OC;CN(C)C;c1cOCO1 IMPPAT3_PHYID004535 CID_193239 Pakistanine pakistanine|Pakistanine CID_193239 ZINC000141299142 COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)Oc1cc2C[C@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC)C COcccccc6OC))))CCN[C@H]6Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC))))))))))))))))))))))C InChI=1S/C37H40N2O6/c1-38-12-10-22-16-32(42-3)33(43-4)20-26(22)28(38)14-21-6-8-25(9-7-21)45-31-18-24-15-29-35-23(11-13-39(29)2)17-34(44-5)37(41)36(35)27(24)19-30(31)40/h6-9,16-20,28-29,40-41H,10-15H2,1-5H3/t28-,29+/m0/s1 PJBCPYBIOOFQBE-URLMMPGGSA-N C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004536 CID_156697 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)- kalashine|Kalashine CID_156697 ZINC000140373724 COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)Oc1c(O)ccc2c1-c1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3)C COcccccc6OC))))CCN[C@H]6Ccccccc6))OccO)cccc6-ccO)cOC))ccc6[C@@H]C%10)NC)CC6)))))))))))))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-22-18-30(42-3)31(43-4)20-26(22)27(38)16-21-6-9-25(10-7-21)45-37-29(40)11-8-23-17-28-33-24(13-15-39(28)2)19-32(44-5)36(41)35(33)34(23)37/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28+/m0/s1 FLWXJOMSSUAZEP-WUFINQPMSA-N C1CCC2C(C1)CCCC2CC1CCC(CC2CCCC3CC4CCCC5CCCC(C54)C23)CC1 C1CCC2C(C1)CCNC2CC1CCC(OC2CCCC3CC4NCCC5CCCC(C54)C32)CC1 c1ccc2c(c1)CCNC2Cc1ccc(Oc2cccc3c2-c2cccc4c2C(C3)NCC4)cc1 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID004537 CAS_77754-91-7 Chitraline chitraline COc1cc2CCN([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc2C[C@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC)C COcccCCN[C@H]c6cc%10O))))Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC))))))))))))))))))))))C InChI=1S/C36H38N2O6/c1-37-11-9-21-15-31(42-3)29(39)18-25(21)27(37)13-20-5-7-24(8-6-20)44-32-17-23-14-28-34-22(10-12-38(28)2)16-33(43-4)36(41)35(34)26(23)19-30(32)40/h5-8,15-19,27-28,39-41H,9-14H2,1-4H3/t27-,28+/m0/s1 BOIKIQGXBLVZFH-WUFINQPMSA-N C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004538 CID_181478 1-O-Methylpakistanine 1-o-methylpakistanine|1 - o - methyl pakistanine CID_181478 ZINC000005706950 1MY76OWIFF COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)Oc1cc2C[C@H]3N(C)CCc4c3c(-c2cc1O)c(OC)c(c4)OC)C COcccccc6OC))))CCN[C@H]6Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cOC))cc6)OC))))))))))))))))))))))C InChI=1S/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1 XMPDJTPBQGEPGK-XZWHSSHBSA-N C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004539 CID_21603979 Angoroside A angoroside a CID_21603979 CHEMBL506436 ZINC000095615810 SCHEMBL9056540 MolPort-019-936-967 O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1 XPLMUADTACCMDJ-LVDCRSFESA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 c/C=C/C(=O)OC;CO[C@@H](C)OC;CO;cO IMPPAT3_PHYID004540 CID_5315651 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate campneoside CID_5315651 CHEMBL450295 OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O)))))OC)))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 OWIYIDLFNMCIFO-HGTLEYCVSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;COC;c/C=C/C(=O)OC IMPPAT3_PHYID004541 CID_44575352 Crocetin monogentibiosyl ester crocetin monogentibiosyl ester CID_44575352 CHEMBL500492 ZINC000049889479 OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1 VULLCGFNYWDRHL-CCHFYQIXSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H](C)OC IMPPAT3_PHYID004542 CID_14079468 13(18)-Oleanen-3-one delta-amyrone CID_14079468 ZINC000033831791 MolPort-027-640-633 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6CC[C@@]%14%10C))))C)))))))))))C)))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22-,23+,27+,28-,29+,30+/m0/s1 KPUDOJPVQQJLGI-CKARLABJSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5=C4CCC23)C1 CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID004543 CID_10588681 dihydrobuddledin A dihydrobuddledin a CID_10588681 CHEMBL479874 ZINC000014445422 CC(=O)O[C@H]1C(=O)[C@@H](C)CCCC(=C)[C@@H]2[C@@H]1C(C2)(C)C CC=O)O[C@H]C=O)[C@@H]C)CCCC=C)[C@@H][C@@H]9CC4)C)C InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1 DTCQYLMDRIDPGV-ZGMNHVEMSA-N CC1CCCCC(C)C2CCC2C1 CC1CCCCC(O)CC2CCC12 C=C1CCCCC(=O)CC2CCC12 CC(=O)OC;CC(=O)C;C=C(C)C IMPPAT3_PHYID004544 CID_5281771 Echinacoside echinacoside CID_5281771 CHEMBL510539 CHEBI:4745 ZINC000085504689 I04O1DT48T SCHEMBL525502 MolPort-001-742-524 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 FSBUXLDOLNLABB-ISAKITKMSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID004545 CID_23928102 Forsythoside B forsythoside b|Forsythoside B CID_23928102 ZINC000085645325 MolPort-001-740-491 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1 JMBINOWGIHWPJI-UNSOMVRXSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID004546 CID_197452 Songarosaponin A songarosaponin a CID_197452 OCC1OC(OC2C(OC(C(C2OC2OC(CO)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C=CC3=C4CC(C)(C)CCC4(CCC23C)CO)C)C)C(C(C1O)O)O OCCOCOCCOCCC6OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))C)))OCCCCCC6C)CO)))CCCC6C=CC=CCCC)C)CCC6CCC%14%10C))))CO))))))))))))C)))))C)))))))))CCC6O))O))O InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,28-48,55-67H,11-23H2,1-8H3 QUZUQSXPOSEUDF-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1 C1=CC2C3CCC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CC3CCC2C2CCC3CCCCC3=C12 CO;COC(OC)C;COC(C)OC;CC=CC(=C(C)C)C IMPPAT3_PHYID004547 CID_89048 Thalifoline thalifoline|Thalifoline CID_89048 CHEMBL1813177 CHEBI:67409 ZINC000005699918 MolPort-035-686-673 COc1cc2CCN(C(=O)c2cc1O)C COcccCCNC=O)c6cc%10O)))))C InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3 WPKMGEQXTYQXGI-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCCC2CCCCC21 O=C1NCCc2ccccc21 cOC;cC(=O)N(C)C;cO IMPPAT3_PHYID004548 CID_10217 Dihydroberberine lambertine|Lambertine CID_10217 CHEMBL11848 ZINC000001575028 SCHEMBL299738 MolPort-020-005-956 COc1c(OC)ccc2c1CN1CCc3c(C1=C2)cc1c(c3)OCO1 COccOC))cccc6CNCCccC6=C%10))cccc6)OCO5 InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3 FZAGOOYMTPGPGF-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 C1=C2c3cc4c(cc3CCN2Cc2ccccc21)OCO4 cOC;cC=C(c)N(C)C;c1cOCO1 IMPPAT3_PHYID004549 CID_1023495 Dihydropalmatine dihydropalmatine CID_1023495 ZINC000000689644 SCHEMBL12329651 MolPort-003-804-037 COc1cc2CCN3C(=Cc4c(C3)c(OC)c(cc4)OC)c2cc1OC COcccCCNC=CccC6)cOC))ccc6))OC)))))))c6cc%10OC InChI=1S/C21H23NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-11H,7-8,12H2,1-4H3 PTPHDVKWAYIFRX-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 C1=C2c3ccccc3CCN2Cc2ccccc21 cOC;cC=C(c)N(C)C IMPPAT3_PHYID004550 CID_176714 Dihydropalmatinium hydroxide dihydropalmatinium hydroxide CID_176714 COc1cc2CC[N+]3=C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.[OH-] COcccCC[N+]=Cc6cc%10OC)))))CccC6)cOC))ccc6))OC.[OH-] InChI=1S/C21H24NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11H,7-9,12H2,1-4H3;1H2/q+1;/p-1 SGPMZDQGKCDLED-UHFFFAOYSA-M C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1=[N+](CCc3ccccc31)C2 cOC;cC(=[N+](C)C)C;[OH-] IMPPAT3_PHYID004551 CID_189668 Lambertine hydroxide lambertine hydroxide CID_189668 COc1c(OC)ccc2c1C[N+]1=C(C2)c2c(CC1)cc1c(c2)OCO1.[OH-] COccOC))cccc6C[N+]=CC6)ccCC6))cccc6)OCO5.[OH-] InChI=1S/C20H20NO4.H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,8-9H,5-7,10-11H2,1-2H3;1H2/q+1;/p-1 WXKFWDFORAXLOD-UHFFFAOYSA-M C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c(c1)CC1=[N+](CCc3cc4c(cc31)OCO4)C2 cOC;cC(=[N+](C)C)C;c1cOCO1;[OH-] IMPPAT3_PHYID004552 CID_179472 Penduline Penduline|Penduline CID_179472 COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2cc(C3)ccc2)O)C)cc(c1OC)OC)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6Ccccccc6)OcccC%23)ccc6))))))))O)))))))C))))ccc6OC)))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1 LKECRKCAEKJIGY-VMPREFPWSA-N C1CC2CC3CCCC(C3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004553 CID_193238 Pakistanamine pakistanamine|Pakistanamine CID_193238 COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)OC1=CC2(C=CC1=O)CC1c3c2c(OC)c(OC)cc3CCN1C)C COcccccc6OC))))CCNC6Ccccccc6))OC=CCC=CC6=O))))CCcc5cOC))cOC))cc6CCN%10C))))))))))))))))))))))C InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3 IAFYZOROUCWFHK-UHFFFAOYSA-N CC1CCC2(CC1CC1CCC(CC3CCCC4CCCCC43)CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC3NCCC4CCCC2C43)CC1OC1CCC(CC2NCCC3CCCCC32)CC1 O=C1C=CC2(C=C1Oc1ccc(CC3NCCc4ccccc43)cc1)CC1NCCc3cccc2c31 cOC;CN(C)C;cOC1=CCC=CC1=O IMPPAT3_PHYID004554 CID_457825 Isotetrandrine isotetrandrine|Isotetrandrine CID_457825 CHEMBL449690 ZINC000038146181 C7WJK43784 SCHEMBL718928 MolPort-001-728-135 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 WVTKBKWTSCPRNU-XZWHSSHBSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID004555 CID_16057860 (S)-nonacosan-10-ol ginnol|Ginnol|10-nonacosanol|nonacosan-10-ol CID_16057860 CHEBI:32948 ZINC000008221071 4O3O05K5Q3 CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O CCCCCCCCCCCCCCCCCCC[C@H]CCCCCCCCC)))))))))O InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1 CPGCVOVWHCWVTP-LJAQVGFWSA-N CO IMPPAT3_PHYID004556 CID_85611 10-Nonadecanol 10-nonadecanol CID_85611 ZINC000085531020 SCHEMBL1258963 CCCCCCCCCC(CCCCCCCCC)O CCCCCCCCCCCCCCCCCCC)))))))))O InChI=1S/C19H40O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 ACMBVSPXQQUNOF-UHFFFAOYSA-N CO IMPPAT3_PHYID004557 CID_5281228 Capsanthin 13-cis-capsanthin|capsanthin|capsanthin CID_5281228 CHEMBL1519371 CHEBI:3375 ZINC000008221201 420NY1J57N SCHEMBL117691 MolPort-003-665-925 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 VYIRVAXUEZSDNC-RDJLEWNRSA-N CC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 OC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CCCCC1)C1CCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=O)C)C;CO IMPPAT3_PHYID004558 CID_101298745 (2S,6S,7aR)-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol chrysanthemaxanthin|chrysanthemexanthin|chrysanthemaxanthin CID_101298745 C/C(=C\C=C\C=C(\C=C\C=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C C/C=C\C=C\C=C\C=C\C=C/[C@@H]C=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))\C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@H]CC6C)C)))O)))C)))))\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20-/t33-,34+,35+,36+,40-/m1/s1 JRHJXXLCNATYLS-YYKJXEQTSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1C=CCCC1 C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C;CC(=CC)C;COC;CO IMPPAT3_PHYID004559 CID_443651 Petunidin 3-glucoside petunidin 3-o-glucoside|petunidin-3-glucoside|petunidin-3-o-glucoside|Petunidin-3-O-glucoside CID_443651 CHEMBL1784264 CHEBI:31985 ZINC000004102355 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 CCQDWIRWKWIUKK-QKYBYQKWSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID004560 CID_440585 Berbamunine berbamunine CID_440585 CHEMBL1187468 CHEBI:16777 ZINC000004096650 SCHEMBL3075431 COc1cc2CCN([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C COcccCCN[C@H]c6cc%10O))))Ccccccc6))Occcccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))))))C InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1 FDABVSXGAMFQQH-XZWHSSHBSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID004561 CID_14526073 Juziphine yuziphine|Yuziphine|juziphine|Juziphine CID_14526073 ZINC000034310303 COc1ccc2c(c1O)[C@@H](Cc1ccc(cc1)O)N(CC2)C COcccccc6O))[C@@H]Ccccccc6))O))))))NCC6))C InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3/t15-/m1/s1 QRKWLDOOAQAGAE-OAHLLOKOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cO;cOC;CN(C)C IMPPAT3_PHYID004562 CAS_169626-12-4 Bargustanine bargustanine COc1cc2CCN([C@H](c2c(c1O)Oc1cc2CN(C)CCc2cc1OC)[C@@H](c1ccc(c(c1)O)O)O)C COcccCCN[C@H]c6cc%10O))OcccCNC)CCc6cc%10OC)))))))))))))))[C@@H]cccccc6)O))O)))))O)))C InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/t26-,27-/m1/s1 AYINLWLMPMZNKE-KAYWLYCHSA-N C1CCC(CC2CCCC3CCCC(CC4CCC5CCCCC5C4)C32)CC1 C1CCC(CC2NCCC3CCCC(OC4CCC5CCNCC5C4)C32)CC1 c1ccc(CC2NCCc3cccc(Oc4ccc5c(c4)CNCC5)c32)cc1 cOC;cO;CO;CN(C)C;cOc IMPPAT3_PHYID004563 CID_44512487 (-)-Afzelechin (-)afzelechin CID_44512487 ZINC000000898356 SCHEMBL13002223 MolPort-044-725-783 Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C[C@H]1O)O Occcccc6))[C@@H]OcccO)ccc6C[C@H]%10O))))O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m1/s1 RSYUFYQTACJFML-HIFRSBDPSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID004564 CID_5276454 (+)-Catechin gallate catechin-3-gallate|(+)-catechin 3-gallate CID_5276454 CHEMBL483083 CHEBI:76132 ZINC000004534390 78OW2GLG8Q SCHEMBL145289 MolPort-047-585-752 Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1 LSHVYAFMTMFKBA-PZJWPPBQSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID004565 CID_14464334 (3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl)methyl 3,4,5-trihydroxybenzoate 11-o-galloyl bergenin CID_14464334 CHEBI:81153 COc1c(O)cc2c(c1O)C1OC(COC(=O)c3cc(O)c(c(c3)O)O)C(C(C1OC2=O)O)O COccO)cccc6O))COCCOC=O)cccO)ccc6)O))O))))))))CCC6OC%10=O))))O))O InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3 CDRRULDABVKKHU-UHFFFAOYSA-N CC(CCC1CCC2CC(C)C3CCCCC3C2C1)C1CCCCC1 OC(OCC1CCC2OC(O)C3CCCCC3C2O1)C1CCCCC1 O=C(OCC1CCC2OC(=O)c3ccccc3C2O1)c1ccccc1 CO;cOC;cO;COC;cC(=O)OC IMPPAT3_PHYID004566 CID_3083924 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 6-o-galloylarbutin|6-o-galloyl arbutin CID_3083924 ZINC000014855644 Oc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O Occcccc6))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H20O11/c20-9-1-3-10(4-2-9)29-19-17(26)16(25)15(24)13(30-19)7-28-18(27)8-5-11(21)14(23)12(22)6-8/h1-6,13,15-17,19-26H,7H2/t13-,15-,16+,17-,19-/m1/s1 KPFBMNKCSZQESS-WIMVFMHDSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 cO;cO[C@@H](C)OC;cC(=O)OC;CO IMPPAT3_PHYID004567 CID_194754 2,4,6-Tri-O-galloyl-D-glucose 2,4,6-tri-o-galloyl-d-glucose|2,4,6-tri-o-galloylglucose CID_194754 SCHEMBL6763222 O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O=C[C@@H][C@H][C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-7-19(44-26(41)10-3-14(31)21(37)15(32)4-10)23(39)24(45-27(42)11-5-16(33)22(38)17(34)6-11)18(35)8-43-25(40)9-1-12(29)20(36)13(30)2-9/h1-7,18-19,23-24,29-39H,8H2/t18-,19+,23-,24-/m1/s1 LPHKXVRBKUUXIA-RKGYPADOSA-N CC(CCCC(CCCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 OC(OCCC(CCOC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1 O=C(OCCC(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 CC=O;cC(=O)OC;cO;CO IMPPAT3_PHYID004568 CID_136445 Butane, 1-methoxy-3-methyl- methoxy-3-methyl butene CID_136445 SCHEMBL57483 COCCC(C)C COCCCC)C InChI=1S/C6H14O/c1-6(2)4-5-7-3/h6H,4-5H2,1-3H3 ZQAYBCWERYRAMF-UHFFFAOYSA-N COC IMPPAT3_PHYID004569 CID_14489 Prenyl acetate prenyl acetate|3-methyl-2-buten-1-yl,acetate CID_14489 CHEMBL3560443 CHEBI:173486 ZINC000002039792 I7KOV03HGS SCHEMBL113776 MolPort-003-960-198 CC(=O)OCC=C(C)C CC=O)OCC=CC)C InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 XXIKYCPRDXIMQM-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID004570 CID_5364942 2-Decen-1-ol e-2-decen-1-ol|2-decenol|2-decen-1-ol|(e)-2-decen-1-ol CID_5364942 CHEMBL2228372 ZINC000002560469 T46421D2F4 SCHEMBL295757 CCCCCCC/C=C/CO CCCCCCC/C=C/CO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+ QOPYYRPCXHTOQZ-CMDGGOBGSA-N C/C=C/C;CO IMPPAT3_PHYID004571 CID_71407484 1,1,2-Trimethyl-1,2-dihydronaphthalene trimehyldihydronaphthalene|trimethyl dihydronaphthalene|trimethyldihydronaphthalene * CID_71407484 SCHEMBL18394586 CC1C=Cc2c(C1(C)C)cccc2 CCC=CccC6C)C))cccc6 InChI=1S/C13H16/c1-10-8-9-11-6-4-5-7-12(11)13(10,2)3/h4-10H,1-3H3 LNTKBBRCAIFQLG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC=CC IMPPAT3_PHYID004572 CID_5374527 (E)-beta-Damascone beta-damascone|β-damascone|(e )- β -damascone|(e)- β -damascone|beta-damascone|(E)-beta-Damascone CID_5374527 CHEMBL4565078 ZINC000100042658 I75J0X33Q6 SCHEMBL128464 MolPort-002-507-391 C/C=C/C(=O)C1=C(C)CCCC1(C)C C/C=C/C=O)C=CC)CCCC6C)C InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ BGTBFNDXYDYBEY-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(=O)C(=C(C)C)C IMPPAT3_PHYID004573 CID_91750420 Cadina-1, 3, 8-triene cadina-1, 3, 8-triene CID_91750420 CC1=CC=C2C(C1)[C@H](C=C[C@@H]2C)C(C)C CC=CC=CCC6)[C@H]C=C[C@@H]6C))))CC)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-8,10,12-13,15H,9H2,1-4H3/t12-,13+,15?/m0/s1 JQXHLPPXYMLHFB-IKCIUXDWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CC=CCC2=C1 CC1=CC=C(C)CC1;CC=CC IMPPAT3_PHYID004574 CID_71401967 3,4,4-Trimethylheptadec-2-EN-2-OL tetramethyl hexadecenol CID_71401967 CCCCCCCCCCCCCC(C(=C(O)C)C)(C)C CCCCCCCCCCCCCCC=CO)C))C))C)C InChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(4,5)18(2)19(3)21/h21H,6-17H2,1-5H3 SYISQJYTGLOXFK-UHFFFAOYSA-N CC(C)=C(C)O IMPPAT3_PHYID004575 CID_13592265 2-Eicosanone 2-eicosanone CID_13592265 SCHEMBL966763 CCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C20H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h3-19H2,1-2H3 GARHHHWGJIXLDK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID004576 CID_3017068 Docosanal docosanal CID_3017068 ZINC000062240023 SCHEMBL177433 MolPort-019-931-491 CCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3 ULCXRAFXRZTNRO-UHFFFAOYSA-N CC=O IMPPAT3_PHYID004577 CID_1669 4-(2-Aminoethyl)-2-methoxyphenol 3-o-methyldopamine CID_1669 CHEMBL1160785 CHEBI:1582 ZINC000000119675 JCH2767EDP SCHEMBL68386 MolPort-001-787-378 NCCc1ccc(c(c1)OC)O NCCcccccc6)OC)))O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cOC;cO IMPPAT3_PHYID004578 CID_441975 Ajmalicine (-)ajmalicine|ajmalicine|ajmalicine|delta-yohimbine|raubasine|Raubasine|ajmalicine (raubasine) CID_441975 CHEMBL123325 CHEBI:2524 ZINC000053147422 4QJL8OX71Z SCHEMBL309914 MolPort-001-742-553 COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 GRTOGORTSDXSFK-XJTZBENFSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID004579 CID_16486 (S)-Azetidine-2-carboxylic acid acetidine-2-carbonic-acid|azetidine-2-carboxylic acid|l-azetidine-2-carboxylic-acid CID_16486 CHEMBL1165239 CHEBI:6198 ZINC000001698540 5GZ3E0L9ZU SCHEMBL20296 MolPort-000-000-565 OC(=O)[C@@H]1CCN1 OC=O)[C@@H]CCN4 InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 IADUEWIQBXOCDZ-VKHMYHEASA-N C1CCC1 C1CNC1 C1CNC1 CC(=O)O;CNC IMPPAT3_PHYID004580 CID_135438590 Humilixanthin Humilixanthin|humilixanthin CID_135438590 OCCC[C@@H](C(=O)O)/N=C/C=C/1\C[C@@H](NC(=C1)C(=O)O)C(=O)O OCCC[C@@H]C=O)O))/N=C/C=C\C[C@@H]NC=C\6)C=O)O))))C=O)O InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4+/t9-,11+/m0/s1 RVPIQBBRHBAQKG-DXVWAYBISA-N CC1CCCCC1 CC1CCNCC1 C=C1C=CNCC1 CO;CC(=O)O;C/N=C/C=C1/C=C(C(=O)O)NCC1 IMPPAT3_PHYID004581 CID_6325438 Isobetanin isobetanin CID_6325438 CHEBI:5985 OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\C=C\4/C[C@@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@H]/[N+]=C\C=C/C[C@@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 DHHFDKNIEVKVKS-RYGANQNKSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1 CO;cO[C@@H](C)OC;c/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-] IMPPAT3_PHYID004582 CID_11953909 Lampranthin II lampranthin iis CID_11953909 CHEBI:6368 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N+](=C\C=C\5/C[C@H](NC(=C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)[O-])[C@@H]([C@H]([C@@H]2O)O)O)ccc1O COccc/C=C/C=O)OC[C@H]O[C@@H]OcccC[C@H]/[N+]=C\C=C/C[C@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1 BRMDRKOAVZEJCS-WPUGSIMNSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(CCC4CCCCC4)CCC3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)CC[N+]3=CC=C2C=CNCC2)O1 cOC;c/C=C/C(=O)OC;cO[C@@H](C)OC;c/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-];CO IMPPAT3_PHYID004583 CID_135438593 Miraxanthin-III miraxanthins iii|Miraxanthin iiis|miraxanthin iiis CID_135438593 Oc1ccc(cc1)CC/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O Occcccc6))CC/N=C/C=C\CCNC=C\6)C=O)O))))C=O)O InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8+ LWXJBFFPVPUUSL-GTSVTKQESA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCNCCC2CCNCC2)CC1 C1=CC(=CC=NCCc2ccccc2)CCN1 cO;C/N=C/C=C1/C=C(C(=O)O)NCC1;CC(=O)O IMPPAT3_PHYID004584 CID_31553 Silibinin silibinin|Silybin|silybin|silymarin (flavanol lignin mixture) CID_31553 CHEMBL431701 CHEBI:9144 ZINC000002033589 33X338MNE4 SCHEMBL324884 MolPort-001-741-606 OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O)))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 SEBFKMXJBCUCAI-HKTJVKLFSA-N CC1CC(C2CCC3CCC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OCC(C4CCCCC4)OC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID004585 CID_151202 3-O-Acetyloleanolic acid acetyl oleanolic acid|oleanolic acid, acetyl CID_151202 CHEMBL486822 ZINC000003964583 SCHEMBL828971 MolPort-035-683-171 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 RIXNFYQZWDGQAE-DFHVBEEKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID004586 CID_102117094 Karachic acid karachic acid|Karachic acid CID_102117094 CC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O CC=O)O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@H]CC6))O))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O InChI=1S/C32H50O5/c1-19(33)37-22-18-31(8)23(29(6)12-11-24(34)28(4,5)25(22)29)10-9-20-21-17-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22-,23+,24-,25-,29+,30+,31+,32-/m0/s1 ZORBIEXXHYHNFM-WOQHWZMKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID004587 CID_10766700 Methyl betulonate methyl betulonate CID_10766700 CHEMBL376266 ZINC000008951952 SCHEMBL9888557 COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C COC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C)))))))))))))C=C)C InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1 XXCPTCZYFSRIGU-DSBZJMBESA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 C=C(C)C;COC(C)=O;CC(=O)C IMPPAT3_PHYID004588 CID_423298 Methyl betulate methyl betulate CID_423298 COC(=O)C12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCC(C3(C)C)O)C(=C)C COC=O)CCCCC5CCCC9))C)CC)CCCCC6CC%10)))C)CCCC6C)C))O))))))))))))C=C)C InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3 XNZIMRUZBOZIBC-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;COC(C)=O;CO IMPPAT3_PHYID004589 CID_12313704 Oleanonic acid 3-oxoolean-12-en-28-oic acid|oleanonic acid|Oleanonic acid CID_12313704 CHEMBL470029 ZINC000013558220 SCHEMBL246220 MolPort-020-005-912 OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1 FMIMFCRXYXVFTA-FUAOEXFOSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID004590 CID_6450184 Maritimein maritimein|Maritimein CID_6450184 CHEMBL2165570 ZINC000033985284 4PTU0WDQ7M SCHEMBL1706306 OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))O/C=C\cccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1 SYRURBPRFQUYQS-RHEJLWEFSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cO;c/C=C1\OccC1=O IMPPAT3_PHYID004591 CID_10071442 Sulfurein sulfurein|Sulfurein|sulphurein|sulphurein|Sulphurein CID_10071442 CHEMBL491695 ZINC000040421373 OC[C@H]1O[C@@H](Oc2ccc3c(c2)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O/C=C\cccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1 MEHCTOVFPFJFEW-LTEMJKMTSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;c/C=C1\OccC1=O;cO IMPPAT3_PHYID004592 CID_91746870 Selina-1,4-diene selina-1,4-diene CID_91746870 CC([C@H]1CC[C@@]2(C(=C(C)CC=C2)C1)C)C CC[C@H]CC[C@@]C=CC)CC=C6))))C6))C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5,8,11,13H,6-7,9-10H2,1-4H3/t13-,15+/m0/s1 HHBPTXYTVCTYMU-DZGCQCFKSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=CC;CC(=C(C)C)C IMPPAT3_PHYID004593 CID_77981 Phenylheptatriyne 1-phenyl-hepta-1-3-5-triyne|phenylheptatriyne|1-ph-hepta-1,3,5-triyne|1-phenylhepta-1,3,5-triyne CID_77981 CHEMBL444776 CHEBI:671 SCHEMBL5318238 CC#CC#CC#Cc1ccccc1 CC#CC#CC#Ccccccc6 InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3 ACKWHAMNCLDPRO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC#CC#CC#CC IMPPAT3_PHYID004594 CID_70952 2-Methylbenzo[b]thiophene methylbenzothiophene CID_70952 ZINC000001561920 SCHEMBL12417 MolPort-000-861-793 Cc1cc2c(s1)cccc2 Cccccs5)cccc6 InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 BLZKSRBAQDZAIX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2SCCC2C1 c1ccc2sccc2c1 csc IMPPAT3_PHYID004595 CID_637517 Elaidic acid elaidic-acid|elaidic acid CID_637517 CHEMBL460657 CHEBI:27997 ZINC000008217338 4837010H8C SCHEMBL6693 MolPort-000-882-023 CCCCCCCC/C=C/CCCCCCCC(=O)O CCCCCCCC/C=C/CCCCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ ZQPPMHVWECSIRJ-MDZDMXLPSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID004596 CID_5281154 1-Phenyl-5-heptene-1,3-diyne 1-phenylhept-5-ena-1,3-diyne CID_5281154 CHEBI:668 C/C=C/C#CC#Cc1ccccc1 C/C=C/C#CC#Ccccccc6 InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+ OQOPFMDMSRLRRH-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC#CC#C/C=C/C IMPPAT3_PHYID004597 CID_3019983 4-Allyl-2-methoxyphenyl isobutyrate eugenol isobutyrate CID_3019983 SCHEMBL19900387 C=CCc1ccc(c(c1)OC)OC(=O)C(C)C C=CCcccccc6)OC)))OC=O)CC)C InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3 HWQRDSDZKQARQB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cOC(C)=O IMPPAT3_PHYID004598 CID_12393 Hexadecyl acetate hexadecyl acetate|cetyl acetate|Hexadecyl acetate CID_12393 CHEMBL137354 CHEBI:146185 ZINC000043381999 4Q43814HXS SCHEMBL118101 MolPort-003-959-129 CCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCOC=O)C InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3 LSTDYDRCKUBPDI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004599 CID_71317672 Octadecadienol octadecadienol* CID_71317672 CCCCCCCCCCCCCCC=CC=CO CCCCCCCCCCCCCCC=CC=CO InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h15-19H,2-14H2,1H3 YQBBOKLKQHKPIW-UHFFFAOYSA-N CC=CC=CO IMPPAT3_PHYID004600 CID_22292269 Octadecadienyl acetate octadecadienyl acetate* CID_22292269 SCHEMBL593500 CCCCCCCCCCCCCC/C=C/C=C/OC(=O)C CCCCCCCCCCCCCC/C=C/C=C/OC=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h16-19H,3-15H2,1-2H3/b17-16+,19-18+ CWSZPAIDAYBSIW-NBRVCOCJSA-N C/C=C/C=C/OC(C)=O IMPPAT3_PHYID004601 CID_6920 2-Acetylthiophene 2-acetylthiophen|2-acetylthiophene CID_6920 CHEMBL401911 ZINC000000157402 5ASO208T20 SCHEMBL3798 MolPort-000-150-878 CC(=O)c1cccs1 CC=O)ccccs5 InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 WYJOVVXUZNRJQY-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 cC(C)=O;csc IMPPAT3_PHYID004602 CID_14213549 Okanin 3'-glucoside 3-o-beta-d-glucopyranoside-2,3,3,4,4-pentahydroxychalcone|okanin-3'-glucoside CID_14213549 OCC1OC(Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOccO)cccc6O))C=O)/C=C/cccccc6)O))O))))))))))))))CCC6O))O))O InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+ GUVPHHLUFIQDHV-DAFODLJHSA-N CC(CCC1CCCCC1)C1CCCC(CC2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(OC2CCCCO2)C1 O=C(C=Cc1ccccc1)c1cccc(OC2CCCCO2)c1 CO;cOC(C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID004603 CID_3085176 7-Phenyl-2,4,6-heptatriyn-1-ol 7-phenyl-2,4,6-heptatriyn-1-ol CID_3085176 ZINC000014651882 SCHEMBL9487985 OCC#CC#CC#Cc1ccccc1 OCC#CC#CC#Ccccccc6 InChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2 OBLAWABLSMUERW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC#CC#CC#CC IMPPAT3_PHYID004604 CID_23274467 (5E)-1-Phenyl-5-heptene-1,3-diyn-7-ol acetate ac-(e)-7-phenyl-2-heptene-4,6-diyn-1-ol CID_23274467 CC(=O)OC/C=C/C#CC#Cc1ccccc1 CC=O)OC/C=C/C#CC#Ccccccc6 InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+ JEAKICNMCJBNSA-RUDMXATFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cC#CC#C/C=C/C IMPPAT3_PHYID004605 CID_11644243 7-Phenyl-2,4,6-heptatriyne-1-ol acetate ac-7-phenyl-2,4,6-heptatriyn-1-ol CID_11644243 ZINC000014651885 CC(=O)OCC#CC#CC#Cc1ccccc1 CC=O)OCC#CC#CC#Ccccccc6 InChI=1S/C15H10O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,13H2,1H3 PXNLMKOABXEIFY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cC#CC#CC#CC IMPPAT3_PHYID004606 CID_5357488 1-(2-Hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one 2'-hydroxy-4,4'-dimethoxychalcone CID_5357488 CHEMBL229907 ZINC000004252588 SCHEMBL634186 MolPort-000-640-615 COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC COcccccc6))/C=C/C=O)cccccc6O)))OC InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+ OAAPAFSEMHJNTF-BJMVGYQFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID004607 CID_12309899 Isocoreopsin isocoreopsin|Isocoreopsin|7-glucoside(isocoreopsin)|7-glucoside(isocoreopsin) CID_12309899 OCC1OC(Oc2ccc3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOcccccc6)OCCC6=O)))cccccc6)O))O)))))))))))))CCC6O))O))O InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2 AWENDZQUFCJISN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cOC(C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID004608 CID_53803770 Phenylheptatriene phenylheptatriene CID_53803770 CC=CC=CC=Cc1ccccc1 CC=CC=CC=Ccccccc6 InChI=1S/C13H14/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-12H,1H3 FKFUJTRUAUKHGB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC=CC=CC IMPPAT3_PHYID004609 CID_101341 Friedelanol friedelan-3alpha-ol|friedelanol|friedelinol|Friedelan-3alpha-ol|friedelan-3α-ol|Friedelinol|Friedelan-3-alpha-ol CID_101341 CHEMBL229563 ZINC000006066842 MolPort-027-720-669 O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O[C@@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 XCDQFROEGGNAER-VYFOYESCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO IMPPAT3_PHYID004610 CID_5281226 Bixin bixin CID_5281226 CHEMBL1172615 CHEBI:3136 ZINC000004097700 9L7T4VB66G SCHEMBL9939959 MolPort-046-836-934 COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C COC=O)/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=O)O))))/C)))))/C))))))\C)))))/C InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15- RAFGELQLHMBRHD-SLEZCNMESA-N COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O IMPPAT3_PHYID004611 CID_622032 Tomentosic acid tomentosic acid CID_622032 CHEBI:168066 SCHEMBL14028928 OCC1(C)C(O)C(O)CC2(C1CCC1(C2CC=C2C1(C)CCC1(C2C(O)C(CC1)(C)C)C(=O)O)C)C OCCC)CO)CO)CCC6CCCC6CC=CC6C)CCCC6CO)CCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) IFIQVSCCFRXSJV-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004612 CID_5281249 Norbixin norbixin|Norbixin CID_5281249 CHEMBL1602127 CHEBI:7623 E8M59E17AI SCHEMBL42367 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=O)O))))/C)))))/C))))))/C=C/C=C/C=C/C=O)O))))\C InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+ ZVKOASAVGLETCT-UOGKPENDSA-N CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O IMPPAT3_PHYID004613 CID_5282350 delta-Tocotrienol delta-tocotrienol|δ-tocotrienol CID_5282350 CHEMBL121305 CHEBI:33276 ZINC000003791931 1SRB74OWSI SCHEMBL8408117 MolPort-005-945-789 C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C C/C=C\CC[C@]C)CCccO6)cC)ccc6)O))))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 ODADKLYLWWCHNB-LDYBVBFYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;cOC;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID004614 CID_14413716 (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate geranylgeranyl formate|Geranylgeranyl formate CID_14413716 ZINC000145406850 SCHEMBL9784594 O=COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C O=COC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C InChI=1S/C21H34O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-23-17-22/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ YCTKONHGXCYDJD-YKBIRWAZSA-N COC=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID004615 CID_14413715 Geranylgeranyl octadecanoate geranylgeranyl octadecanoate|Geranylgeranyl octadecanoate CID_14413715 ZINC000142041630 SCHEMBL8623272 CCCCCCCCCCCCCCCCCC(=O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C CCCCCCCCCCCCCCCCCC=O)OC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h25,27,29,32H,7-24,26,28,30-31,33H2,1-6H3/b35-27+,36-29+,37-32+ PKPQRPBOVUDOLF-JJKPFOCASA-N CC=C(C)C;COC(C)=O;C/C=C(/C)C IMPPAT3_PHYID004616 CID_5281665 Isoscutellarein isoscutellarein|Isoscutellarein CID_5281665 CHEMBL1093284 CHEBI:6059 SCHEMBL476215 MolPort-016-638-374 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)O Occcccc6))ccc=O)cco6)cO)ccc6O)))O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H NXHQVROAKYDSNW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID004617 CID_5281648 Hypolaetin hypolaetin CID_5281648 CHEMBL1829395 CHEBI:5837 SCHEMBL7743466 Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2O)O Occcccc6O))))ccc=O)cco6)cO)ccc6O)))O InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H ASOIXDIITRKTOX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID004618 CID_14413719 trans-Methylbixin methyl bixin CID_14413719 CHEBI:176013 ZINC000034290496 COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)OC)\C)\C)/C)/C COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))))\C)))))\C))))))/C)))))/C InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+ UNTSJRBZLAUZBX-VBBCTIIMSA-N COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC IMPPAT3_PHYID004619 CID_6376436 beta-Bixin β-bixin CID_6376436 CHEMBL1574943 CHEBI:175964 ZINC000003978844 6JH6LEZ7HY SCHEMBL42729 MolPort-003-665-924 COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)O)\C)\C)/C)/C COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))))\C)))))\C))))))/C)))))/C InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ RAFGELQLHMBRHD-IFNPSABLSA-N COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O IMPPAT3_PHYID004620 CID_286759 (7-Hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl) 2-methylbut-2-enoate subacaulin|Subacaulin CID_286759 CC=C(C(=O)OC1C(=C2CC3C(C2C2C(C1O)C(=C)C(=O)O2)(O3)C)C)C CC=CC=O)OCC=CCCCC5CCC%10O))C=C)C=O)O5))))))O3)C)))))C)))))C InChI=1S/C20H24O6/c1-6-8(2)18(22)24-16-9(3)11-7-12-20(5,26-12)14(11)17-13(15(16)21)10(4)19(23)25-17/h6,12-17,21H,4,7H2,1-3,5H3 ISXKHMGADCEXKD-UHFFFAOYSA-N CC1CC2C(CCCC3CC4CC4C32)C1C CC1C(O)OC2C1CCCC1CC3OC3C12 C=C1C(=O)OC2C1CCC=C1CC3OC3C12 CC=C(C)C(=O)OC;CC(=C(C)C)C;CC1OC1(C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID004621 CID_6448268 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-5,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aS-(3aR*,4S*(Z),5S*,6E,9S*,10Z,11aS*))- zoapatanolide a|Zoapatanolide A CID_6448268 C/C=C(/C(=O)OC1C(O)/C(=C\CC(/C(=C\C2[C@@H]1C(=C)C(=O)O2)/C)O)/C)\C C/C=C/C=O)OCCO)/C=C\CC/C=C\C[C@@H]%10C=C)C=O)O5))))))/C))O))))/C))))))\C InChI=1S/C20H26O6/c1-6-10(2)19(23)26-18-16-13(5)20(24)25-15(16)9-12(4)14(21)8-7-11(3)17(18)22/h6-7,9,14-18,21-22H,5,8H2,1-4H3/b10-6+,11-7-,12-9-/t14?,15?,16-,17?,18?/m0/s1 BXFQVBKJGJTIAT-CGSFVSGYSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(\C)C(=O)OC;CO;C/C=C(/C)C;C=C1CCOC1=O IMPPAT3_PHYID004622 CID_5458914 Zoapatanolide B zoapatanolide b|Zoapatanolide B CID_5458914 C/C=C(\C(=O)OC1/C(=C\CC(O)/C(=C\C2C(C1O)C(=C)C(=O)O2)/C)/C)/C C/C=C\C=O)OC/C=C\CCO)/C=C\CCC%10O))C=C)C=O)O5))))))/C)))))/C)))))/C InChI=1S/C20H26O6/c1-6-10(2)19(23)26-18-11(3)7-8-14(21)12(4)9-15-16(17(18)22)13(5)20(24)25-15/h6-7,9,14-18,21-22H,5,8H2,1-4H3/b10-6-,11-7-,12-9- ILHXFEFUBORMRT-KAFDAXIMSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(/C)C(=O)OC;C/C=C(/C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID004623 CID_177501787 Desacetylovatifolin desacetylovatifolin|desacetylovatifolin CID_177501787 OC/C/1=C\CCC(=C[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)C OC/C=C\CCC=C[C@@H][C@@H][C@@H]C\%10)O))C=C)C=O)O5))))))C InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,12-14,16-17H,2-4,7-8H2,1H3/b9-6?,11-5-/t12-,13-,14-/m1/s1 IAYQFYAFBVYKJZ-SNGAJYAJSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C=C(\C)C;CC(C)=CC;C=C1CCOC1=O IMPPAT3_PHYID004624 CID_5281492 Ovatifolin ovatifolin CID_5281492 CHEBI:7806 CC(=O)OC/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C CC=O)OC/C=C\CC/C=C/[C@@H][C@@H][C@@H]C\%10)O))C=C)C=O)O5))))))/C InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1 XFJQSSRNKXJHCG-KZTFHYRBSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 COC(C)=O;C/C=C(\C)C;C/C(C)=C/C;CO;C=C1CCOC1=O IMPPAT3_PHYID004625 CID_13994632 Benzyl-2,3,5,6-tetramethoxybenzoate benzyl-2,3,5,6-tetramethoxybenzoate CID_13994632 ZINC000014725494 COc1c(OC)cc(c(c1C(=O)OCc1ccccc1)OC)OC COccOC))cccc6C=O)OCcccccc6))))))))))OC)))OC InChI=1S/C18H20O6/c1-20-13-10-14(21-2)17(23-4)15(16(13)22-3)18(19)24-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3 ZWIMLBZHXQKBOF-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cOC;cC(=O)OC IMPPAT3_PHYID004626 CID_9975641 Przewalskinic acid A 7-epiblechnic acid CID_9975641 ZINC000013383394 MolPort-042-624-481 OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O)[C@@H](O2)c1ccc(c(c1)O)O)O OC=O)/C=C/cccccc6[C@@H]C=O)O))[C@@H]O5)cccccc6)O))O)))))))))O InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1 GJHXGOBGPWPCCK-DBLORFJXSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C(=O)O;CC(=O)O;cOC;cO IMPPAT3_PHYID004627 CID_9841711 8-Epiblechnic acid 8-epiblechnic|8-epiblechnic acid CID_9841711 ZINC000013383395 OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O OC=O)/C=C/cccccc6[C@H]C=O)O))[C@H]O5)cccccc6)O))O)))))))))O InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m0/s1 GJHXGOBGPWPCCK-BPZRLTIMSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C(=O)O;CC(=O)O;cOC;cO IMPPAT3_PHYID004628 CID_10316325 Blechnic acid blechnic acid CID_10316325 ZINC000013383393 OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O OC=O)/C=C/cccccc6[C@@H]C=O)O))[C@H]O5)cccccc6)O))O)))))))))O InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16-/m1/s1 GJHXGOBGPWPCCK-HFPBVCCTSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C(=O)O;CC(=O)O;cOC;cO IMPPAT3_PHYID004629 CID_10436502 Brainic acid brainic acid CID_10436502 ZINC000137310554 OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O OC=O)/C=C/cccccc6[C@@H]C=O)O[C@@H]CC=C[C@H][C@H]6O))O)))C=O)O)))))))[C@H]O5)cccccc6)O))O)))))))))O InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1 IJAGKEKOJGWANE-KCBWXHRDSA-N CC(CC1CCCCC1)C1C2CCCCC2CC1C1CCCCC1 OC(OC1CCCCC1)C1C2CCCCC2OC1C1CCCCC1 O=C(OC1CC=CCC1)C1c2ccccc2OC1c1ccccc1 c/C=C/C(=O)O;COC(C)=O;CC(C(=O)O)=CC;CO;cOC;cO IMPPAT3_PHYID004630 CID_14605137 2-beta-d-Glucopyranosyloxy-1,4-benzoxazin-3-one blepharin (benzoxazine glucoside)|blepharin CID_14605137 OC[C@H]1O[C@@H](OC2Oc3ccccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOcccccc6NC%10=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,13+,14?/m1/s1 PYQSUTLVBSTCSK-BJPDSMLBSA-N CC1CC2CCCCC2CC1CC1CCCCC1 OC1NC2CCCCC2OC1OC1CCCCO1 O=C1Nc2ccccc2OC1OC1CCCCO1 CO;CO[C@@H](OC1OccNC1=O)C IMPPAT3_PHYID004631 CID_322636 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 2-hydroxy-2h-14-benzoxazin-3(4h)-one|blepharigenin|blepharigenin CID_322636 CHEMBL457386 CHEBI:63559 SCHEMBL912962 MolPort-028-750-271 O=C1Nc2ccccc2OC1O O=CNcccccc6OC%10O InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) VMQBFYRBJKDACN-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1COC2CCCCC2N1 O=C1COc2ccccc2N1 O=C1NccOC1O IMPPAT3_PHYID004632 CID_5312744 9-Hydroxy-dodecanoic acid 9-hydroxydodecanoic acid CID_5312744 CHEMBL4288021 CHEBI:167568 SCHEMBL1881322 CCCC(CCCCCCCC(=O)O)O CCCCCCCCCCCC=O)O)))))))))O InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) XKNUGGWMUJBFJT-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID004633 CID_137185904 Blighinone Blighinone|blighinone CID_137185904 O=C1C=CC(=O)C2=C1c1c(O)cc(c(c1C(=O)C2(C)O)O)C(=O)O O=CC=CC=O)C=C6ccO)cccc6C=O)C%10C)O))))O))C=O)O InChI=1S/C16H10O8/c1-16(24)12-7(18)3-2-6(17)10(12)9-8(19)4-5(15(22)23)13(20)11(9)14(16)21/h2-4,19-20,24H,1H3,(H,22,23) YFUQJMOETZJFHO-UHFFFAOYSA-N CC1CC2C(C)CCC(C)C2C2CCCCC12 OC1CC2C(O)CCC(O)C2C2CCCCC12 O=C1C=CC(=O)C2=C1CC(=O)c1ccccc12 cC1=C(C)C(=O)C=CC1=O;cO;cC(=O)C;CO;cC(=O)O IMPPAT3_PHYID004634 CID_11161 Glycylglycylglycine diglycylglycine|glycylglycylglycine CID_11161 CHEMBL54278 CHEBI:63961 ZINC000001678871 CVK73ZDQ8B SCHEMBL98565 MolPort-001-792-336 NCC(=O)NCC(=O)NCC(=O)O NCC=O)NCC=O)NCC=O)O InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13) XKUKSGPZAADMRA-UHFFFAOYSA-N CN;CNC(C)=O;CC(=O)O IMPPAT3_PHYID004635 CID_1551643 Glycyl-L-alanine glycyl-l-alanine CID_1551643 CHEMBL91241 CHEBI:73855 ZINC000001730665 2M7GF488BL SCHEMBL564562 MolPort-002-509-443 C[C@@H](C(=O)O)NC(=O)CN C[C@@H]C=O)O))NC=O)CN InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1 VPZXBVLAVMBEQI-VKHMYHEASA-N CC(=O)O;CC(=O)NC;CN IMPPAT3_PHYID004636 CID_11163 Glycylglycine glycylglycine CID_11163 CHEMBL292467 CHEBI:356445 ZINC000005112515 10525P22U0 SCHEMBL14934 MolPort-002-507-601 NCC(=O)NCC(=O)O NCC=O)NCC=O)O InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N CN;CNC(C)=O;CC(=O)O IMPPAT3_PHYID004637 CID_73299 Hederagenin hederageni|hederagenic acid|hederagenin|melanthigenin|Hederagenic acid|Hederagenin|hederagenin, CID_73299 CHEMBL486400 CHEBI:69579 ZINC000003946009 RQF57J8212 SCHEMBL359809 MolPort-006-111-348 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 PGOYMURMZNDHNS-MYPRUECHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID004638 CID_11768666 Hypoglycin hypoglycin|hypoglycin a CID_11768666 CHEMBL1615355 ZINC000003876008 7GB7U7M282 SCHEMBL476273 MolPort-006-394-612 N[C@H](C(=O)O)C[C@H]1CC1=C N[C@H]C=O)O))C[C@H]CC3=C InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1 OOJZCXFXPZGUBJ-RITPCOANSA-N CC1CC1 CC1CC1 C=C1CC1 CN;CC(=O)O;C=C1CC1 IMPPAT3_PHYID004639 CID_76966805 Hypoglycine B hypoglycin b CID_76966805 CHEBI:136293 T83F0X4NGN O=C(N[C@H](C(=O)O)C[C@H]1CC1=C)CC[C@@H](C(=O)O)N O=CN[C@H]C=O)O))C[C@H]CC3=C)))))))CC[C@@H]C=O)O))N InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1 UYDZYCPIQSRXKU-VGMNWLOBSA-N CC1CC1 CC1CC1 C=C1CC1 CC(=O)NC;CC(=O)O;C=C1CC1;CN IMPPAT3_PHYID004640 CID_14058989 2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene 2,3-di-meo-p-cymene|2,3-dimeo-p-cymene|2,3-dimethoxy-p-cymene CID_14058989 SCHEMBL17084601 COc1c(ccc(c1OC)C)C(C)C COcccccc6OC)))C))))CC)C InChI=1S/C12H18O2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h6-8H,1-5H3 REQCNFPLPYDNEG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID004641 CID_10422228 Artesin[sesquiterpene] sesquiterpene CID_10422228 CHEMBL3622766 ZINC000004064351 O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@@]1(C2=C(C)CC[C@H]1O)C O=CO[C@H][C@H][C@@H]5C))CC[C@@]C6=CC)CC[C@H]6O))))))C InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10-,11+,13-,15-/m0/s1 BWOPOAOBPJWDBF-UWSPEPLBSA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2CCC3CCCCC3C2O1 O=C1CC2CCC3CCCC=C3C2O1 COC(=O)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004642 CID_165258 Proximadiol cryptomeridiol|cryptomeridol|cryptomeridiol|cryptomeridiol CID_165258 CHEMBL465860 CHEBI:67796 ZINC000006067600 Y2KBV9FZ9M SCHEMBL6512725 MolPort-035-706-228 CC([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C CC[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C)))))O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 LKKDASYGWYYFIK-QHSBEEBCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID004643 CID_66654 Xanthoxylin brevifolin|brevifolin|phloracetophenone dimethylether|xanthoxylin|xanthoxyline|Xanthoxyline|xanthoxylin(2-hydroxy-4,6-dimethoxyacetophenone)|Xanthoxylin CID_66654 CHEMBL450288 CHEBI:10070 ZINC000000157077 Z8RSY5TZPA SCHEMBL44708 MolPort-001-762-282 COc1cc(OC)cc(c1C(=O)C)O COcccOC))ccc6C=O)C)))O InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 FBUBVLUPUDBFME-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O;cO IMPPAT3_PHYID004644 CID_5312414 (Z)-hexadec-11-enoic acid z-11-hexadecenoic acid CID_5312414 CHEBI:35464 ZINC000013546050 SCHEMBL2286936 CCCC/C=C\CCCCCCCCCC(=O)O CCCC/C=C\CCCCCCCCCC=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5- JGMYDQCXGIMHLL-WAYWQWQTSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID004645 CID_14021255 Blumealactone A blumealactone a CID_14021255 CHEBI:175668 C/C=C(/C(=O)OC1C2C(OC(=O)C2=C)C(O)C(C)CCCC2(C1O2)C)\C C/C=C/C=O)OCCCOC=O)C5=C))))CO)CC)CCCCC%10O3))C))))))))))))\C InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+ ZMXFZZOCUKHAFO-UXBLZVDNSA-N CC1CC2CCCCCC3CC3CC2C1C CC1C(O)OC2CCCCCC3OC3CC21 C=C1C(=O)OC2CCCCCC3OC3CC12 C/C=C(\C)C(=O)OC;C=C1CCOC1=O;CO;CC1OC1(C)C IMPPAT3_PHYID004646 CID_14021258 Blumealactone B blumealactone b CID_14021258 CHEBI:175670 CC(=CC(=O)OC1C2C(OC(=O)C2=C)C(O)C(C)CCCC2(C1O2)C)C CC=CC=O)OCCCOC=O)C5=C))))CO)CC)CCCCC%10O3))C)))))))))))))C InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3 UMHQHFHQQZZQGN-UHFFFAOYSA-N CC1CC2CCCCCC3CC3CC2C1C CC1C(O)OC2CCCCCC3OC3CC21 C=C1C(=O)OC2CCCCCC3OC3CC12 COC(=O)C=C(C)C;C=C1CCOC1=O;CO;CC1OC1(C)C IMPPAT3_PHYID004647 CID_10538257 Dehydrozaluzanin C dehydrozaluzanin c|Dehydrozaluzanin C CID_10538257 CHEMBL2270297 ZINC000038998802 SCHEMBL17214360 C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C C=CC=O)C[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5CCC%10=C InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2/t10-,11-,13-,14-/m0/s1 KNQLJJDOGQIMMT-IMIFBBOLSA-N CC1CC2C(CCC(C)C3CC(C)C(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)C(O)CC12 C=C1C(=O)OC2C1CCC(=C)C1CC(=O)C(=C)C12 C=C(C)C(=O)C;C=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID004648 CID_72646 Zaluzanin C zaluzanin c|Zaluzanin C CID_72646 CHEMBL462318 CHEBI:10103 O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 XFVLNEYIZGZDHP-PEDHHIEDSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID004649 CID_102004628 [(2S,4R,8S,9R,12R)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate tagitinin a CID_102004628 O=C(C(C)C)O[C@@H]1CC2(C)OC(C[C@H]2O)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O O=CCC)C))O[C@@H]CCC)OCC[C@H]5O)))[C@H]C[C@@H][C@@H]9C=C)C=O)O5))))))C))O InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18?,19?/m0/s1 HREHFPZHVCNOMQ-LVQIJOAWSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2CCC3CCC(CCC12)O3 CC(=O)OC;COC(O)(C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID004650 CID_25203009 Beta-Muurolene β-muurolene CID_25203009 ZINC000059066461 CC1=CC[C@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C CC=CC[C@H][C@@H]C6)[C@@H]CC=C6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+,15-/m0/s1 USDOQCCMRDNVAH-ZNMIVQPWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CC=CCC2CC1 CC=C(C)C IMPPAT3_PHYID004651 CID_354654 Ferutinine ferutinin CID_354654 CHEMBL465040 ZINC000002564854 SCHEMBL12512403 MolPort-003-886-651 CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)C)C CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6))O))))))))[C@]CC5))O)CC)C))))C InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1 CYSHNJQMYORNJI-YUVXSKOASA-N CC(CC1CCCCC2CCCC21)C1CCCCC1 OC(OC1CCCCC2CCCC21)C1CCCCC1 O=C(OC1CC=CCC2CCCC21)c1ccccc1 CC=C(C)C;cC(=O)OC;cO;CO IMPPAT3_PHYID004652 CID_92765 Cryptopleurine cryptopleurine|Cryptopleurine CID_92765 CHEMBL198075 CHEBI:3932 ZINC000004098776 3JZK58H75B SCHEMBL12780396 MolPort-047-659-651 COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2C1)OC COcccccc6)cccOC))ccc6cc%10CNCCCC[C@@H]6C%10))))))))))))OC InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 RSHYSOGXGSUUIJ-OAHLLOKOSA-N C1CCC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCCC2C1 CN(C)C;cOC IMPPAT3_PHYID004653 CID_10407368 Julandine julandine|Julandine CID_10407368 ZINC000038795360 COc1ccc(cc1)C1=C(C[C@@H]2N(C1)CCCC2)c1ccc(c(c1)OC)OC COcccccc6))C=CC[C@@H]NC6)CCCC6)))))))cccccc6)OC)))OC InChI=1S/C24H29NO3/c1-26-20-10-7-17(8-11-20)22-16-25-13-5-4-6-19(25)15-21(22)18-9-12-23(27-2)24(14-18)28-3/h7-12,14,19H,4-6,13,15-16H2,1-3H3/t19-/m1/s1 GZQPRQAGPHGFNW-LJQANCHMSA-N C1CCC(C2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2CC3CCCCN3CC2C2CCCCC2)CC1 c1ccc(C2=C(c3ccccc3)CN3CCCCC3C2)cc1 cOC;cC(=C(c)C)C;CN(C)C IMPPAT3_PHYID004654 CID_382831 Pomolic acid pomolic acid|pomolic-acid|Pomolic acid|pomolic acid (19alpha-hydroxyursolic acid) CID_382831 CHEMBL486986 CHEBI:66772 ZINC000006003698 60HAB1ZK1T SCHEMBL1049001 MolPort-028-754-128 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 ZZTYPLSBNNGEIS-OPAXANQDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID004655 CID_5057077 3-(2,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 2,4,4'-trihydroxychalcone|244-trihydroxychalcone CID_5057077 Oc1ccc(cc1)C(=O)C=Cc1ccc(cc1O)O Occcccc6))C=O)C=Ccccccc6O)))O InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H VDYSHUXENHRSOO-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;cC=CC(c)=O IMPPAT3_PHYID004656 CID_12575 3-Hydroxy-4-methoxybenzoic acid 3-hydroxy-4-methoxy-benzoic acid|3-hydroxy-4-methoxybenzoic acid|4-me ether-3,4-dihydroxybenzoic acid|isovanillic acid|Isovanillic acid CID_12575 CHEMBL88700 CHEBI:63798 ZINC000000402986 A8D1DUX2PR SCHEMBL180473 MolPort-000-881-427 COc1ccc(cc1O)C(=O)O COcccccc6O)))C=O)O InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11) LBKFGYZQBSGRHY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)O IMPPAT3_PHYID004657 CID_14185882 Micropubescin micropubescin|Micropubescin CID_14185882 ZINC000103563572 COc1ccc2c(c1C(=O)CC(=C)C)oc(=O)cc2 COcccccc6C=O)CC=C)C)))))oc=O)cc6 InChI=1S/C15H14O4/c1-9(2)8-11(16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-7H,1,8H2,2-3H3 JNSXMHXBHMBHCB-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cC(C)=O;C=C(C)C;coc;c=O IMPPAT3_PHYID004658 CID_5320199 Noracronycine noracronycine|Noracronycine|nor-acronycine CID_5320199 CHEMBL509922 ZINC000005447705 O4TQA37UF4 SCHEMBL7475179 MolPort-047-605-666 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1 OcccOCC)C)C=Cc6cc%10c=O)ccn6C))cccc6 InChI=1S/C19H17NO3/c1-19(2)9-8-12-15(23-19)10-14(21)16-17(12)20(3)13-7-5-4-6-11(13)18(16)22/h4-10,21H,1-3H3 CBXBWBNEFPNSDO-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;cn(C)c IMPPAT3_PHYID004659 CID_5281849 Rutacridone rutacridone|Rutacridone CID_5281849 CHEMBL2003193 CHEBI:8917 BLJ6T7UY0D CC(=C)C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 CC=C)COccC5)cccc6)O))c=O)ccn6C))cccc6 InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3 FHAGACMCMQYSNX-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 C=C(C)C;cOC;cO;c=O;cn(C)c IMPPAT3_PHYID004660 CID_5377412 1-Hydroxy-3-methoxy-10-methylacridone 1-hydroxy-3-methoxy-n-methylacridone|1-hydroxy-3-methoxy-n-methyl-acridone|1-hydroxy-3-methoxy-n-methylacridrone CID_5377412 CHEMBL1094824 CHEBI:173801 SCHEMBL424353 COc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1 COcccO)ccc6)nC)ccc6=O))cccc6 InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(19-2)8-13(14)17/h3-8,17H,1-2H3 OCUBFJMZYYIVBO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;cn(C)c;c=O IMPPAT3_PHYID004661 CID_5376484 1-Hydroxy-10-methylacridone 1-hydroxy-10-methyl-acridin-9-(10h)-one|1-hydroxy-10-methylacridin-9(10h)-one|1-hydroxy-n-methylacridone CID_5376484 CHEMBL1288799 ZINC000006523722 SCHEMBL9352178 MolPort-002-872-482 Cn1c2ccccc2c(=O)c2c1cccc2O Cncccccc6c=O)cc%10cccc6O InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3 NHYDBJFGZCQFEO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cO;cn(C)c;c=O IMPPAT3_PHYID004662 CID_10899903 9(10H)-Acridinone, 1-hydroxy- 1-hydroxyacridone CID_10899903 CHEMBL397685 SCHEMBL9348524 Oc1cccc2c1c(=O)c1c([nH]2)cccc1 Occcccc6c=O)cc[nH]6)cccc6 InChI=1S/C13H9NO2/c15-11-7-3-6-10-12(11)13(16)8-4-1-2-5-9(8)14-10/h1-7,15H,(H,14,16) YZTFXTYKRHQLIU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cO;c=O;c[nH]c IMPPAT3_PHYID004663 CID_5379164 Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy- bhubaneswin CID_5379164 ZINC000013482053 COc1cc2oc(=O)ccc2cc1c1c(O)ccc2c1oc(=O)cc2 COcccoc=O)ccc6cc%10ccO)cccc6oc=O)cc6 InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3 FPNXOLDQQJUBJG-UHFFFAOYSA-N CC1CCC2CC(C3CCCC4CCC(C)CC43)CCC2C1 OC1CCC2CC(C3CCCC4CCC(O)OC43)CCC2O1 O=c1ccc2cc(-c3cccc4ccc(=O)oc34)ccc2o1 cOC;coc;c=O;cO IMPPAT3_PHYID004664 CID_26948 Rutamarin chalepin acetate|rutamarin|Rutamarin CID_26948 CHEMBL1917738 2UKD4797WG SCHEMBL3414299 C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C C=CCcccccCCOc5cc9oc%13=O)))))))COC=O)C)))C)C)))))))))C)C InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3 AWMHMGFGCLBSAY-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C=CC;cOC;coc;c=O;COC(C)=O IMPPAT3_PHYID004665 CID_442882 Justicidin B 7-hydroxyjusticidin b (diphyllin)|justicidin b|Justicidin B CID_442882 CHEBI:6094 RQQ8T34V5F SCHEMBL4733970 COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 COcccccc6OC))))cccc6cccccc6)OCO5)))))))))C=O)OC5 InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 RTDRYYULUYRTAN-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 cOC;c1cOCO1;cC(=O)OC IMPPAT3_PHYID004666 CID_442148 (+)-Rutamarin (s)(+)-chalepin acetate|s-(+)chalepin acetate CID_442148 CHEMBL3577084 CHEBI:8920 ZINC000001558484 HSZ140D583 MolPort-005-945-346 C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C C=CCcccccC[C@H]Oc5cc9oc%13=O)))))))COC=O)C)))C)C)))))))))C)C InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 AWMHMGFGCLBSAY-SFHVURJKSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C=CC;cOC;coc;c=O;COC(C)=O IMPPAT3_PHYID004667 CID_2775 Citropten 5,7-dimethoxy-2h-1-benzopyran-2-one|5,7-dimethoxycoumarin|citropten|limettin|citropten|Citropten (5,7-dimethoxy coumrin)|citropten (5,7-dimethoxy coumrin)|Limettin|5,7-dimethoxy-2H-1-benzopyran-2-one CID_2775 CHEMBL481049 CHEBI:113528 ZINC000000057754 JWE1QQ247N SCHEMBL516577 MolPort-003-665-736 COc1cc(OC)c2c(c1)oc(=O)cc2 COcccOC))ccc6)oc=O)cc6 InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 NXJCRELRQHZBQA-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID004668 CID_6482974 5,7,8-Trimethoxycoumarin 5,7,8-trimethoxycoumarin|5,7,8-trimethoxycoumarin CID_6482974 CHEMBL596221 ZINC000014776268 SCHEMBL5794191 MolPort-023-298-870 COc1cc(OC)c2c(c1OC)oc(=O)cc2 COcccOC))ccc6OC)))oc=O)cc6 InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3 MSFXSDYNQKVMTJ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID004669 CID_620900 Coumarin, 7-methoxy-6-(3-methylcrotonoyl)- dehydrogeijerin|Dehydrogeijerin CID_620900 COc1cc2oc(=O)ccc2cc1C(=O)C=C(C)C COcccoc=O)ccc6cc%10C=O)C=CC)C InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3 XJDSLGAFRQCARR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;cC(=O)C=C(C)C IMPPAT3_PHYID004670 CID_10607083 (3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene geijerene|geijerene|Geijerene|Geijerene|(3S,4S)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexene CID_10607083,CID_12310053 ZINC000085798589 C=C[C@]1(C)CCC=C[C@H]1C(=C)C C=C[C@]C)CCC=C[C@H]6C=C)C InChI=1S/C12H18/c1-5-12(4)9-7-6-8-11(12)10(2)3/h5-6,8,11H,1-2,7,9H2,3-4H3/t11-,12+/m0/s1 BGDQCKOAZKTOFV-NWDGAFQWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;CC=CC;C=C(C)C IMPPAT3_PHYID004671 CID_179620 2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal murralongin|1'-formyl-isobutenyl-(murralongin)|1'-formyl-isobutenyl-(murralongin)|Murralongin CID_179620 CHEMBL1098016 ZINC000005158136 MolPort-005-944-676 O=CC(=C(C)C)c1c(OC)ccc2c1oc(=O)cc2 O=CC=CC)C))ccOC))cccc6oc=O)cc6 InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 PBAZKMWQUBDDLZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC(C=O)=C(C)C;cOC;coc;c=O IMPPAT3_PHYID004672 CID_10925304 Edgeworin edgeworin CID_10925304 CHEMBL259025 SCHEMBL13784418 Oc1ccc2c(c1)oc(=O)c(c2)Oc1ccc2c(c1)oc(=O)cc2 Occcccc6)oc=O)cc6)Occcccc6)oc=O)cc6 InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H WNLKKLCKMRDNHF-UHFFFAOYSA-N CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1 cO;coc;c=O;cOc IMPPAT3_PHYID004673 CID_91895373 Isomartynoside isomartynoside CID_91895373 CHEMBL3359820 ZINC000252586067 MolPort-035-706-123 COc1ccc(cc1O)CCO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O COcccccc6O)))CCO[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1 NFTBVWKAIZBSRS-ZXLVUZSHSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 cOC;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC;CO IMPPAT3_PHYID004674 CID_188750 Murraxocin murraxocin|7-methoxy-8(1'-ethoxy-2'-hydroxy-3'-methyl-3;-butenyl)coumarin CID_188750 CHEMBL3426682 MolPort-019-991-222 CCOC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O CCOCccOC))cccc6oc=O)cc6))))))))))CC=C)C))O InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3 GDLSTIJVZWVVPB-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 COC;cOC;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID004675 CID_5319464 Albiflorin-3 albiflorin-3 CID_5319464 MolPort-005-944-675 COC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O COCccOC))cccc6oc=O)cc6))))))))))CC=C)C))O InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3 DBPWCIPDCMVUFT-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 COC;cOC;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID004676 CID_5281406 Daphnoretin c19h12o7|daphnoretin|Daphnoretin CID_5281406 CHEMBL508494 CHEBI:4324 ZINC000000689683 1A7Q3KY3LH SCHEMBL13784417 MolPort-002-532-429 COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 JRHMMVBOTXEHGJ-UHFFFAOYSA-N CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1 cOC;cOc;coc;c=O;cO IMPPAT3_PHYID004677 CID_15380215 Boennin boennin CID_15380215 ZINC000013378572 COc1ccc2c(c1Oc1c(O)cc(c3c1oc(=O)cc3)O)oc(=O)cc2 COcccccc6OccO)cccc6oc=O)cc6))))))O)))))))oc=O)cc6 InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3 UOWOBKCJCCNEOP-UHFFFAOYSA-N CC1CCC2CCCC(CC3CCCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(OC3CCCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(Oc3cccc4ccc(=O)oc34)c2o1 cOC;cOc;cO;coc;c=O IMPPAT3_PHYID004678 CID_14133589 Gravelliferone gravelliferone|gravelliferone methyl ether CID_14133589 CHEBI:174840 ZINC000015263540 MolPort-005-945-831 C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)O)(C)C C=CCcccccCC=CC)C))))ccc6oc%10=O)))))O)))))))C)C InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3 HEPYYVMIJBDNIM-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C=CC;CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID004679 CID_5281850 Rutacridone epoxide rutacridone epoxide|Rutacridone epoxide CID_5281850 CHEMBL1968498 CHEBI:8918 Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1 OcccOCCc5cc9c=O)ccn6C))cccc6)))))))))))CC)CO3 InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3 YXQGLAPCZDYVLL-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CC(C4CC4)CC3CCC12 OC1C2CCCCC2NC2C3CC(C4CO4)OC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OC(C1CO1)C3 cO;cOC;c=O;cn(C)c;CC1(C)CO1 IMPPAT3_PHYID004680 CAS_106009-02-3 Punarnavoside punarnavoside OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cc2ccccc2)OC(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6Ccccccc6)))))))))OC=O)CCcccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H30O10/c29-15-23-25(33)26(34)27(35)28(38-23)37-21-14-20(31)22(13-18(21)12-17-4-2-1-3-5-17)36-24(32)11-8-16-6-9-19(30)10-7-16/h1-7,9-10,13-14,23,25-31,33-35H,8,11-12,15H2/t23-,25-,26+,27-,28-/m1/s1 XFNRKNPALRWYCF-TWHDSSIESA-N CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)C(CC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCC(OC2CCCCO2)C(CC2CCCCC2)C1 O=C(CCc1ccccc1)Oc1ccc(OC2CCCCO2)c(Cc2ccccc2)c1 CO;cO[C@@H](C)OC;cO;cOC(C)=O IMPPAT3_PHYID004681 CID_13940641 boeravinone C boeravinone c CID_13940641 SCHEMBL3318632 COc1cc2OC3COc4c(C3(C(=O)c2c(c1C)O)O)cccc4O COcccOCCOccC6C=O)c%10cc%14C))O))))O))cccc6O InChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3 ZVSXALWTWGTZSP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=C1c2ccccc2OC2COc3ccccc3C12 cOC;cC(=O)C;cO;CO IMPPAT3_PHYID004682 CID_90963381 3,3',5-Trihydroxy-7-methoxyflavone 3,3'5-trihydroxy-7-methoxyflavone CID_90963381 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cccc(c1)O COcccO)ccc6)occc6=O))O))cccccc6)O InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-3-2-4-9(17)5-8/h2-7,17-18,20H,1H3 RLFUYPWAZFJVEG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID004683 CID_90761690 4',7-Dihydroxy-3'-methylflavone 4',7-dihydroxy-3'-methylflavone CID_90761690 Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)C)O Occcccc6)occc6=O)))cccccc6)C))O InChI=1S/C16H12O4/c1-9-6-10(2-5-13(9)18)15-8-14(19)12-4-3-11(17)7-16(12)20-15/h2-8,17-18H,1H3 HDBRYFYCIJPNRF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID004684 CID_442922 Lunamarine lunamarine CID_442922 CHEBI:6565 COc1ccc2c(c1)n(C)c(cc2=O)c1ccc2c(c1)OCO2 COcccccc6)nC)ccc6=O)))cccccc6)OCO5 InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3 GOMVNCXQVLUIGA-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)NC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12 cOC;cn(C)c;c=O;c1cOCO1 IMPPAT3_PHYID004685 CID_14018346 boeravinone A boeravinone a CID_14018346 CHEMBL223681 SCHEMBL3321069 COC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C COCOcccccc6-cc%10occcO)ccc6c%10=O)))O))C InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3 TXTGITRXQUOAJM-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(OC)c;coc;cO;c=O IMPPAT3_PHYID004686 CID_14018348 boeravinone B boeravinone b CID_14018348 CHEMBL376240 SCHEMBL3320676 MolPort-039-141-811 OC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C OCOcccccc6-cc%10occcO)ccc6c%10=O)))O))C InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3 YVVDYYFGAWQOGB-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(O)c;coc;cO;c=O IMPPAT3_PHYID004687 CID_15081178 boeravinone D boeravinone d CID_15081178 CHEMBL498456 COC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C COCOcccO)ccc6-cc%10occcO)ccc6c%10=O)))O))C InChI=1S/C18H14O7/c1-7-10(20)6-12-14(15(7)21)16(22)13-9-4-3-8(19)5-11(9)25-18(23-2)17(13)24-12/h3-6,18-21H,1-2H3 ZESAOJOQKPXOPG-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(OC)c;cO;coc;c=O IMPPAT3_PHYID004688 CID_11537197 boeravinone E boeravinone e CID_11537197 CHEMBL222274 SCHEMBL13335931 MolPort-039-141-812 Oc1ccc2-c3c(C(Oc2c1)O)oc1c(c3=O)c(O)c(c(c1)O)C Occcc-ccCOc6c%10)))O))occc6=O))cO)ccc6)O))C InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3 NCWLTPKGFNPAMP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cO;cOC(O)c;coc;c=O IMPPAT3_PHYID004689 CID_12004175 boeravinone F boeravinone f CID_12004175 CHEMBL496644 ZINC000013378583 Oc1ccc2c(c1)oc(=O)c1c2c(=O)c2c(o1)cc(c(c2O)C)O Occcccc6)oc=O)cc6c=O)cco6)cccc6O))C))O InChI=1S/C17H10O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,18-20H,1H3 IRFJPHPNKCAISA-UHFFFAOYSA-N CC1CC2CCCCC2C2C(C)C3CCCCC3CC12 OC1OC2CCCCC2C2C(O)C3CCCCC3OC12 O=c1oc2ccccc2c2c(=O)c3ccccc3oc12 cO;coc;c=O IMPPAT3_PHYID004690 CID_70699334 Campesterol glucoside campesterol glucoside CID_70699334 OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)C(C([C@@H]1O)O)O OCCO[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C))))))CC[C@@H]6O))O))O InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28?,29-,30?,31?,32-,33+,34-/m1/s1 FWNZEKQVBDXWKA-ZCWREFTMSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID004691 CID_13584 Methyl behenate methyl behenate|methyl docosanoate|Methyl behenate|Methyl docosanoate|methyl behenic acid|docosanoic acid, methyl ester|Methyl behenate CID_13584 CHEBI:143586 ZINC000070455483 04KBO9R771 SCHEMBL24669 MolPort-003-926-065 CCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3 QSQLTHHMFHEFIY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004692 CID_9922235 2-Methyl oleic acid methyl oleic acid CID_9922235 SCHEMBL202243 CCCCCCCC/C=C\CCCCCCC(C(=O)O)C CCCCCCCC/C=C\CCCCCCCC=O)O))C InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h10-11,18H,3-9,12-17H2,1-2H3,(H,20,21)/b11-10- JUUBMADBGZQVFT-KHPPLWFESA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID004693 CID_5282601 16-Methyloctadecanoic acid methyl stearic acid CID_5282601 CHEBI:84875 Y74U21VL6S SCHEMBL346960 CCC(CCCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCCCC=O)O))))))))))))))))C InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) PCGKIWPTIJPQHI-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID004694 CID_44257428 Repenol repenol|Repenol CID_44257428 COC(=O)OC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(c(c1c2=O)O)O COC=O)OCOcccO)ccc6-cc%10occcO)ccc6c%10=O)))O))O InChI=1S/C18H12O10/c1-25-18(24)28-17-16-11(7-3-2-6(19)4-9(7)27-17)14(22)12-10(26-16)5-8(20)13(21)15(12)23/h2-5,17,19-21,23H,1H3 MQAHKRVNVQQRHE-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(OC(=O)OC)c;cO;coc;c=O IMPPAT3_PHYID004695 CID_44257427 Repenone repenone|Repenone CID_44257427 COC(=O)OC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)O COC=O)OCOcccccc6-cc%10occcO)ccc6c%10=O)))O))O InChI=1S/C18H12O9/c1-24-18(23)27-17-16-11(7-4-2-3-5-9(7)26-17)14(21)12-10(25-16)6-8(19)13(20)15(12)22/h2-6,17,19-20,22H,1H3 JHFAKPWBUSBCCY-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(OC(=O)OC)c;coc;cO;c=O IMPPAT3_PHYID004696 CID_163098940 Boerhavisterol Boerhavisterol|boerhavisterol CID_163098940 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC=C2C/C=C\1/C[C@@H](O)CC[C@H]1C)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6C/C=C/C[C@@H]O)CC[C@H]/6C))))))))))))))))))C InChI=1S/C29H50O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h9,14,20-23,26-28,30H,7-8,10-13,15-19H2,1-6H3/b25-14-/t21-,22-,23-,26+,27-,28+,29-/m1/s1 PEZYBANEVGHIMB-DUPZLXFUSA-N C1CCC(CCC2CCCC3CCCC32)CC1 C1CCC(CCC2CCCC3CCCC32)CC1 C(CC1=CCCC2CCCC12)=C1CCCCC1 CC=C(C)C;C/C=C(/C)C;CO IMPPAT3_PHYID004697 CID_100933427 Boerhadiffusene boerhadiffusene CID_100933427 CC(CCCC1CCCC(C1)(C)C)CCCC(C/C=C/C1=C(C)CCCC1(C)C)C CCCCCCCCCCC6)C)C)))))))))CCCCC/C=C/C=CC)CCCC6C)C))))))))))C InChI=1S/C30H54/c1-24(15-9-18-27-19-12-21-29(4,5)23-27)13-8-14-25(2)16-10-20-28-26(3)17-11-22-30(28,6)7/h10,20,24-25,27H,8-9,11-19,21-23H2,1-7H3/b20-10+ CULXOYWCXZXOLD-KEBDBYFISA-N C(CCCCCC1CCCCC1)CCCCCC1CCCCC1 C(CCCCCC1CCCCC1)CCCCCC1CCCCC1 C(=CC1=CCCCC1)CCCCCCCCCC1CCCCC1 C/C=C/C(=C(C)C)C IMPPAT3_PHYID004698 CID_100933428 Diffusarotenoid diffusarotenoid CID_100933428 CCCCC(=O)OC1Oc2c(O)cccc2-c2c1oc1cc(O)c(cc1c2=O)C CCCCC=O)OCOccO)cccc6-cc%10occcO)ccc6c%10=O))))C InChI=1S/C22H20O7/c1-3-4-8-17(25)28-22-21-18(12-6-5-7-14(23)20(12)29-22)19(26)13-9-11(2)15(24)10-16(13)27-21/h5-7,9-10,22-24H,3-4,8H2,1-2H3 QGXIYXXRDGMFBG-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=c1c2c(oc3ccccc13)COc1ccccc1-2 cOC(OC(C)=O)c;cO;coc;c=O IMPPAT3_PHYID004699 CID_100933429 Boerhavilanostenyl benzoate boerhavilanostenyl benzoate CID_100933429 OC[C@H]1O[C@@H](OCC(CCC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@H]2[C@H]3CC=C3[C@]2(C)CCC(=O)C3(C)C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)O OC[C@H]O[C@@H]OCCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@H][C@H]6CC=C[C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C))))[C@@H][C@H][C@@H]6OC=O)cccccc6)))))))))O))O InChI=1S/C43H64O8/c1-26(25-49-39-36(47)35(46)37(32(24-44)50-39)51-38(48)28-14-9-8-10-15-28)12-11-13-27(2)29-18-22-43(7)31-16-17-33-40(3,4)34(45)20-21-41(33,5)30(31)19-23-42(29,43)6/h8-10,14-15,17,26-27,29-32,35-37,39,44,46-47H,11-13,16,18-25H2,1-7H3/t26?,27-,29-,30-,31-,32-,35-,36-,37-,39-,41-,42-,43+/m1/s1 YSZPGWVKMANYKI-MVNUZQNRSA-N CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCC(CC(C)C6CCCCC6)CC5)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCC(OC(O)C6CCCCC6)CO5)C4CCC23)C1 O=C1CCC2C(=CCC3C2CCC2C(CCCCCCOC4CCC(OC(=O)c5ccccc5)CO4)CCC23)C1 CO;CO[C@@H](C)OC;cC(=O)OC;CC=C(C)C;CC(=O)C IMPPAT3_PHYID004700 CID_5316793 Pinostrobin chalcone 2',6'-dihydroxy-4'-methoxychalcone CID_5316793 CHEMBL317221 CHEBI:174555 ZINC000004252574 SCHEMBL3483741 MolPort-000-165-366 COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1 COcccO)ccc6)O))C=O)/C=C/cccccc6 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ CUGDOWNTXKLQMD-BQYQJAHWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID004701 CID_5468749 Kaempferol 3,7,4'-trimethyl ether 5-hydroxy-3,7,4'-trimethoxyflavone|5-hydroxy-3,7,4'-trimethoxyflavone|Flavone, 5-hydroxy-3,7,4'-trimethoxy CID_5468749 CHEMBL77686 ZINC000005733532 SCHEMBL4649968 MolPort-001-741-187 COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)O COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 WSQWAMGRHJQANC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID004702 CID_6313827 boesenbergin A boesenbergin a CID_6313827 CHEMBL442440 COc1cc(O)c(c2c1C=CC(O2)(C)CCC=C(C)C)C(=O)/C=C/c1ccccc1 COcccO)ccc6C=CCO6)C)CCC=CC)C))))))))))C=O)/C=C/cccccc6 InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+ CTWSWRSNFKNYMF-OUKQBFOZSA-N CC(CCC1CCCCC1)C1CCCC2CCCCC21 OC(CCC1CCCCC1)C1CCCC2CCCOC21 O=C(C=Cc1ccccc1)c1cccc2c1OCC=C2 cOC;cO;cC=CC;CC=C(C)C;c/C=C/C(c)=O IMPPAT3_PHYID004703 CID_23643133 boesenbergin B boesenbergin b CID_23643133 CHEMBL404850 COc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O COcccOCC)CCC=CC)C)))))C=Cc6cc%10C=O)/C=C/cccccc6))))))))))O InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-22(30-26)17-23(29-4)24(25(20)28)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+ HIFBEHOCUHYLOD-OUKQBFOZSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;CC=C(C)C;cC=CC;c/C=C/C(c)=O;cO IMPPAT3_PHYID004704 CID_6483648 Panduratin A panduratin a|Panduratin A CID_6483648 CHEMBL379110 CHEBI:66725 27N2BIM2CR SCHEMBL464699 COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C COcccO)ccc6)O))C=O)[C@@H][C@H]CC=CC)C))))C=CC[C@H]6cccccc6)))))))))C InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 LYDZCXVWCFJAKQ-ZFGGDYGUSA-N CC(C1CCCCC1)C1CCCCC1C1CCCCC1 OC(C1CCCCC1)C1CCCCC1C1CCCCC1 O=C(c1ccccc1)C1CC=CCC1c1ccccc1 cOC;cO;cC(C)=O;CC=C(C)C IMPPAT3_PHYID004705 CID_68071 Pinocembrin pinocembrin|Pinocembrin CID_68071 CHEMBL399910 CHEBI:28157 ZINC000000073693 8T7C8CH791 SCHEMBL10026578 MolPort-002-509-256 Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID004706 CID_73201 (2s)-5-Hydroxy-7-methoxyflavanone Flavanone, 5-hydroxy-7-methoxy|dihydrotectochrysin|pinostrobin|Pinostrobin|piinostrobin CID_73201 CHEMBL254613 CHEBI:80491 ZINC000000391894 SZD9LZS694 SCHEMBL7648566 MolPort-003-939-134 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 ORJDDOBAOGKRJV-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID004707 CID_42607681 Rubranine rubranine|Rubranine CID_42607681 ZINC000102943708 O=C(c1c(O)cc2c3c1OC(C)(C)[C@@H]1[C@@H]3C[C@@](O2)(C)CC1)/C=C/c1ccccc1 O=CccO)cccc6OCC)C)[C@@H][C@@H]6C[C@@]O%10)C)CC6))))))))))))))/C=C/cccccc6 InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17-,25+/m0/s1 JBBGZRUAGCHOGS-PLZINWHGSA-N CC(CCC1CCCCC1)C1CCC2CC3CCC4CCC1C2C4C3 OC(CCC1CCCCC1)C1CCC2OC3CCC4COC1C2C4C3 O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2 c/C=C/C(c)=O;cO;cOC IMPPAT3_PHYID004708 CID_3611 Hinokitiol β-thujaplicine|β-thujaplicin CID_3611 CHEMBL48310 CHEBI:10447 ZINC000095911093 U5335D6EBI SCHEMBL158795 MolPort-002-507-352 CC(c1cccc(c(=O)c1)O)C CCcccccc=O)c7))O))))))C InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) FUWUEFKEXZQKKA-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 c=O;cO IMPPAT3_PHYID004709 CID_5282922 22-Hydroxydocosanoic acid 22-hydroxy-docosanoic-acid|22-hydroxydocosanoic acid|phellonic acid CID_5282922 CHEBI:76322 ZINC000014449065 SCHEMBL150882 MolPort-046-426-544 OCCCCCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25) IBPVZXPSTLXWCG-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID004710 CID_5279245 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol scirpusin a CID_5279245 ZINC000014693073 Oc1cc(/C=C\c2ccc(cc2)O)c2c(c1)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O Occc/C=C\cccccc6))O)))))))ccc6)O[C@H][C@@H]5cccO)ccc6)O)))))))cccccc6)O))O InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1-/t27-,28+/m1/s1 VJVQHVVOEFJLIO-HQAJZZHBSA-N C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1 C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1 C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 cO;c/C=C\c;cOC IMPPAT3_PHYID004711 CID_5458999 Scirpusin B scirpusin b CID_5458999 CHEMBL514088 SCHEMBL15440888 Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O Occc/C=C/cccccc6)O))O)))))))ccc6)OCC5cccO)ccc6)O)))))))cccccc6)O))O InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+ MTYSFTYBAMMIGE-HNQUOIGGSA-N C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1 C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1 C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 cO;c/C=C/c;cOC IMPPAT3_PHYID004712 CID_8530 1,4-Naphthoquinone 1,4-naphthoquinone|naphthoquinone|Naphthoquinone|α-naphthoquinone|1,4-naphthalenedione|1,4-naptoquinone CID_8530 CHEMBL55934 CHEBI:27418 ZINC000000901405 RBF5ZU7R7K SCHEMBL42139 MolPort-001-768-930 O=C1C=CC(=O)c2c1cccc2 O=CC=CC=O)cc6cccc6 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H FRASJONUBLZVQX-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 O=C1C=CC(=O)cc1 IMPPAT3_PHYID004713 CID_157642 1-Naphthalenecarboxaldehyde, 2,7-dihydroxy-8-methoxy-6-methyl-4-(1-methylethyl)- 2,7-dihydroxy-6-methyl-8-methoxy-1-naphthalenecarbaldehyde|isohemigossypol|isohemigossypol-1-methyl ether|Isohemigossypol-1-methyl ether CID_157642 CHEMBL401282 ZINC000006070385 COc1c(O)c(C)cc2c1c(C=O)c(cc2C(C)C)O COccO)cC)ccc6cC=O))ccc6CC)C))))O InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)15(19)16(14)20-4/h5-8,18-19H,1-4H3 QWFNWXJYYIVFBK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC;cO;cC=O IMPPAT3_PHYID004714 CID_6134 beta-Lactose lactose CID_6134 CHEMBL417016 CHEBI:36218 ZINC000004095761 13Q3A43E0S SCHEMBL782 MolPort-006-110-166 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;CO[C@@H](O)C;CO[C@@H](C)OC IMPPAT3_PHYID004715 CID_10435271 3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one shamimin CID_10435271 ZINC000038851436 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(O)c(cc1O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccO)ccc6O)))O))))))O InChI=1S/C21H20O13/c22-4-11-14(27)17(30)19(32)21(34-11)12-9(26)3-10-13(15(12)28)16(29)18(31)20(33-10)5-1-7(24)8(25)2-6(5)23/h1-3,11,14,17,19,21-28,30-32H,4H2/t11-,14-,17+,19-,21+/m1/s1 YHQOEBIHPWOMKE-DSTJRUDUSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;c=O;coc IMPPAT3_PHYID004716 CID_10795 1,1-Dimethoxyethane 1,1-dimethoxyethane|1,2-dimethylether|dimethyl acetal CID_10795 CHEMBL3183607 ZINC000002034885 ZO2AW8UR5T SCHEMBL1153 MolPort-000-872-077 COC(OC)C COCOC))C InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 SPEUIVXLLWOEMJ-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID004717 CHEBI_84059 Octylpalmitate octylpalmitate CCCCCCCCCCCCCCCC(=O)OCCCCCCCC CCCCCCCCCCCCCCCC=O)OCCCCCCCC InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3 OQILCOQZDHPEAZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004718 CID_3084119 (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(6R,7S,9S,10S,13S,15R,16R)-10,15-dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol bioside CID_3084119 OC[C@H]1O[C@@H](O[C@@H]2CC3CCC4C([C@]3(C[C@H]2O)C)C[C@@H]([C@]2(C4CC3C2[C@@H]([C@]2(O3)CCCCO2)C)C)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]CCCCCC[C@]6C[C@H]%10O)))C))C[C@@H][C@]C6CCC5[C@@H][C@]O5)CCCCO6))))))C))))))C))O)))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1 MTZLHTRAIKFJLJ-PYUCPRTRSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 CO;CO[C@](C)(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID004719 CID_75778 Lanolin octadecyl palmitate CID_75778 CHEBI:84066 ZINC000060050365 214W90O2XZ SCHEMBL33919 CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCC InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 BILPUZXRUDPOOF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004720 CID_12314123 Leonticine leonticine|Leonticine CID_12314123 ZINC000085996316 COc1ccc(cc1)/C=C/c1c(CCN(C)C)ccc(c1O)OC COcccccc6))/C=C/ccCCNC)C))))cccc6O))OC InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7+ GVZVHYFESLXAML-YRNVUSSQSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c;CN(C)C;cO IMPPAT3_PHYID004721 CID_5280933 gamma-Linolenic acid octadeca-6,9,12-trienoic acid|gamma-linolenic acid|γ-linolenic acid|octadeca-6,9,12- trienoic acid CID_5280933 CHEMBL464982 CHEBI:28661 ZINC000003777423 78YC2MAX4O SCHEMBL19418 MolPort-003-937-818 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O CCCCC/C=C\C/C=C\C/C=C\CCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- VZCCETWTMQHEPK-QNEBEIHSSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID004722 CID_442706 Amabiline amabiline CID_442706 CHEBI:2617 CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C CC[C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))[C@@H]O)C))O))C InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1 DRVWTOSBCBKXOR-WHOFXGATSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID004723 CID_6452120 Thesinine thesinine CID_6452120 O=C(/C=C/c1ccc(cc1)O)OC[C@@H]1CCN2[C@@H]1CCC2 O=C/C=C/cccccc6))O)))))))OC[C@@H]CCN[C@@H]5CCC5 InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 FQVNMXZPGWLUFZ-BNVCYRGBSA-N CC(CCC1CCCCC1)CCC1CCC2CCCC21 OC(CCC1CCCCC1)OCC1CCN2CCCC12 O=C(C=Cc1ccccc1)OCC1CCN2CCCC12 c/C=C/C(=O)OC;cO;CN(C)C IMPPAT3_PHYID004724 CID_156006 Acetyllycopsamine 7-acetyl-lycopsamine|acetyllycopsamine CID_156006 CHEBI:80703 CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@@H]O)C))CC)C))O InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 RKDOFSJTBIDAHX-OFSOMGBPSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CC(=O)OC;CN(C)C;CC=C(C)C;COC(C)=O;CO IMPPAT3_PHYID004725 CID_3035235 Acetylintermedine 7-acetyl-intermedine|acetylintermedine CID_3035235 CHEBI:80702 CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 RKDOFSJTBIDAHX-CYHLAULCSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CC(=O)OC;CN(C)C;CC=C(C)C;COC(C)=O;CO IMPPAT3_PHYID004726 CID_102706 2,6-Dimethyloct-7-en-4-one 2,6-dimethyl-7-octen-4-one|dihydrotagetone|dihydrotagetone|Dihydrotagetone|dihydro tagetone|dihydro-tagetone CID_102706 SCHEMBL6903513 C=CC(CC(=O)CC(C)C)C C=CCCC=O)CCC)C)))))C InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3 VUSBHGLIAQXBSW-UHFFFAOYSA-N C=CC;CC(C)=O IMPPAT3_PHYID004727 CID_91103 2,6-Dimethylocta-5,7-dien-4-one tagetone CID_91103 C=CC(=CC(=O)CC(C)C)C C=CC=CC=O)CCC)C)))))C InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3 RJXKHBTYHGBOKV-UHFFFAOYSA-N C=CC(C)=CC(C)=O IMPPAT3_PHYID004728 CID_90478759 Thesinine-4'-O-beta-D-glucoside thesinine-4-o-beta-d-glucoside|thesinine-4'-o-beta-d-glucoside CID_90478759 DPG1D4BJHB OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@@H]2CCN3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@@H]CCN[C@@H]5CCC5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1 VRWXOVDCMDXQDO-VDEBYVOPSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCC2CCCC21 OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCN2CCCC12 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCN2CCCC12 CO;cO[C@@H](C)OC;c/C=C/C(=O)OC;CN(C)C IMPPAT3_PHYID004729 CID_114843 Intermedine intermedine CID_114843 CHEBI:5941 DLC9FEP81A SCHEMBL23464 O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 SFVVQRJOGUKCEG-OPQSFPLASA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID004730 CID_108053 Supinine supinine|Supinine CID_108053 CHEBI:9361 W11Q632E7K CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@H](O)C)O)C CC[C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1 DRVWTOSBCBKXOR-ZLDLUXBVSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID004731 CID_11386458 3-Acetyl-beta-boswellic acid 3-o-acetyl-beta-boswellic-acid|acetyl-beta-boswellic-acid|acetyl -beta-boswellic acid|3-o-acetyl-beta-boswellic acid CID_11386458 CHEMBL236906 ZINC000014089751 5M3483EOU5 SCHEMBL4931570 MolPort-020-005-949 CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C CC=O)O[C@@H]CC[C@][C@H][C@@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1 YJBVHJIKNLBFDX-MQURJEHKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID004732 CID_9847548 11-Keto-beta-boswellic acid 11-keto boswellic acids|11-keto-beta-boswellic acid|11-keto-beta-boswellic-acid CID_9847548 CHEMBL437964 ZINC000014089759 0S3BIF6H0Q SCHEMBL4388405 MolPort-020-005-948 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC=O)[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@H][C@]6C)C=O)O)))O))))))))))))))C InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 YIMHGPSYDOGBPI-YZCVQEKWSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;CC(=O)C=C(C)C;CC(=O)O IMPPAT3_PHYID004733 CID_11168203 3-Acetyl-11-keto-beta-boswellic acid 3-o-acetyl-11-keto-beta-boswellic acid|3-o-acetyl-11-keto-beta-boswellic-acid|acetyl-11-keto-beta-boswellic-acid|3-o-acetyl -11-keto-beta-boswellic acid CID_11168203 CHEMBL237111 CHEBI:166842 ZINC000014089767 BS16QT99Q1 SCHEMBL23610472 MolPort-020-005-785 CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C CC=O)O[C@@H]CC[C@][C@H][C@@]6C)C=O)O)))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 HMMGKOVEOFBCAU-BCDBGHSCSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)OC;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID004734 CID_12312921 Euphane euphane CID_12312921 CC(CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C CCCCC[C@H][C@@H]CC[C@][C@@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23+,24+,25-,26+,28-,29+,30-/m1/s1 ZQIOPEXWVBIZAV-RRKMEGOCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 IMPPAT3_PHYID004735 CID_9548870 Ursane ursane CID_9548870 CHEBI:35711 ZINC000064624100 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C C[C@@H]CC[C@][C@@H][C@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1 OOTXFYSZXCPMPG-BMYLZFHVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 IMPPAT3_PHYID004736 CID_168928 beta-Boswellic acid 3-beta-hydroxytirucall-8,24-dien-21-oic-acid|beta-boswellic acid|boswellic acid|β-boswellic acid CID_168928 CHEMBL267225 ZINC000014089743 B252M1YO2V SCHEMBL4385785 MolPort-006-069-379 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@H][C@]6C)C=O)O)))O))))))))))))))C InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 NBGQZFQREPIKMG-PONOSELZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CC(=O)O;CO IMPPAT3_PHYID004737 CID_86577759 (1S,3Z,7E,11Z)-1-isopropyl-4,8,12-trimethyl-cyclotetradeca-3,7,11-trien-1-ol serratol CID_86577759 ZINC000212224339 C/C/1=C/C[C@@](O)(CC/C(=C\CC/C(=C/CC1)/C)/C)C(C)C C/C=C/C[C@@]O)CC/C=C\CC/C=C/CC\%14)))/C)))))/C))))CC)C InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11-/t20-/m1/s1 ZVWXZFYWLABNOW-DFCKSCQKSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 C/C=C(/C)C;CO;C/C=C(\C)C IMPPAT3_PHYID004738 CID_110918 2,2,3-Trimethylcyclopent-3-enecarboxylic acid alpha-campholytic-acid|α-campholytic acid CID_110918 OC(=O)C1CC=C(C1(C)C)C OC=O)CCC=CC5C)C))C InChI=1S/C9H14O2/c1-6-4-5-7(8(10)11)9(6,2)3/h4,7H,5H2,1-3H3,(H,10,11) ZRVJUIDXQSYDBJ-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;CC=C(C)C IMPPAT3_PHYID004739 CID_12302349 3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, (R)- alpha-campholenic-acid CID_12302349 ZINC000001676577 OC(=O)C[C@H]1CC=C(C1(C)C)C OC=O)C[C@H]CC=CC5C)C))C InChI=1S/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12)/t8-/m1/s1 RKLDHGIEBMSKAK-MRVPVSSYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;CC=C(C)C IMPPAT3_PHYID004740 CID_637234 alpha-Boswellic acid alpha-boswellic-acid|alpha-boswellic acid CID_637234 CHEMBL395428 ZINC000015657693 SCHEMBL4379676 MolPort-006-069-138 OC(=O)[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C OC=O)[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1 BZXULBWGROURAF-IKNLXHIFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID004741 CID_6548 3,7-Dimethyloctan-3-ol tetra hydrolinalool|tetrahydro-linalool|tetrahydro linalool|tetrahydrolinalool CID_6548 CHEMBL3183871 CHEBI:84242 UM4XS5M134 SCHEMBL21627 MolPort-003-929-814 CCC(CCCC(C)C)(O)C CCCCCCCC)C)))))O)C InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3 DLHQZZUEERVIGQ-UHFFFAOYSA-N CO IMPPAT3_PHYID004742 CID_522673 Terpinyl isobutyrate terpinyl isobutyrate CID_522673 CHEMBL4169675 CHEBI:171786 Z55SZR66DG SCHEMBL17389214 O=C(C(C)C)OC(C1CCC(=CC1)C)(C)C O=CCC)C))OCCCCC=CC6))C)))))C)C InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3 SMQUXKIIXFOJKI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID004743 CID_22506525 Undecenol undecenol CID_22506525 ZINC000100507915 SCHEMBL130015 CCCCCCCCC/C=C/O CCCCCCCCC/C=C/O InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h10-12H,2-9H2,1H3/b11-10+ LEAQUNCACNBDEV-ZHACJKMWSA-N C/C=C/O IMPPAT3_PHYID004744 CID_21671 Cyclohexene, 1-methyl-4-(1-methylethyl)- 1-p-menthene|p-1-menthene|carvomenthene|p-1-menthene (8,9-dihydrolimonene) CID_21671 CHEBI:134312 RFR322M42W SCHEMBL736990 CC1=CCC(CC1)C(C)C CC=CCCCC6))CC)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3 FAMJUFMHYAFYNU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C IMPPAT3_PHYID004745 CID_77844 3,5-Dimethoxytoluene 3, 5-dimethoxytoluene CID_77844 CHEBI:141217 ZINC000012341538 SCHEMBL12501 MolPort-000-154-715 COc1cc(OC)cc(c1)C COcccOC))ccc6)C InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 RIZBLVRXRWHLFA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID004746 CID_6432469 Isomenthone cis-menthone|l-iso-menthone|lsomenthone|isomenthon CID_6432469 CHEBI:36496 ZINC000000968037 9WZ3E2G6CL SCHEMBL4395963 C[C@H]1CC[C@H](C(=O)C1)C(C)C C[C@H]CC[C@H]C=O)C6))CC)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 NFLGAXVYCFJBMK-IUCAKERBSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID004747 CID_23675050 Holothurin A 11-keto-boswellic acid CID_23675050 1EV65QT62C SCHEMBL241238 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=C[C@H](O)[C@]34[C@@]2(C)CC[C@]4(O)[C@](OC3=O)(C)[C@@H]2CCC(O2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC)O)O.[Na+] OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H][C@@H][C@H]6O))O))O[C@H][C@@H]OC[C@H][C@@H]6O))OS=O)=O)[O-]))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=C[C@H]O)[C@@][C@@]6C)CC[C@]5O)[C@]OC8=O)))C)[C@@H]CCCO5)C)C))))))))))))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))OC)))O)))))))O.[Na+] InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1 KXDQPKMJSMCBEY-VOFJYVFSSA-M CC1CC(C2CCCC2)C2CCC3C4CCC5CC(CC6CCCCC6CC6CCC(CC7CCCC(CC8CCCCC8)C7)CC6)CCC5C4CCC123 OC1OC(C2CCCO2)C2CCC3C4CCC5CC(OC6OCCCC6OC6CCC(OC7CC(OC8CCCCO8)CCO7)CO6)CCC5C4CCC132 O=C1OC(C2CCCO2)C2CCC3C4CCC5CC(OC6OCCCC6OC6CCC(OC7CC(OC8CCCCO8)CCO7)CO6)CCC5C4=CCC132 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;COS(=O)(=O)[O-];CC=C(C)C;COC(=O)C;COC;[Na+] IMPPAT3_PHYID004748 CID_7775 Isobutyl hexanoate isobutyl hexanoate|isobutyl hexanoate|2-methylpropyl hexanoate|Isobutyl hexanoate CID_7775 CHEBI:87421 ZINC000002041122 2A3X4W9GZ0 SCHEMBL129293 MolPort-003-959-972 CCCCCC(=O)OCC(C)C CCCCCC=O)OCCC)C InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 UXUPPWPIGVTVQI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004749 CID_12293 Propyl hexanoate propyl hexanoate|Propyl hexanoate CID_12293 CHEBI:87365 ZINC000001684719 30A840S94U SCHEMBL125719 MolPort-003-940-845 CCCCCC(=O)OCCC CCCCCC=O)OCCC InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 HTUIWRWYYVBCFT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004750 CID_16617 3-Methylbutyl hexanoate isoamyl hexanoate|3-methylbutyl hexanoate|isoamyl caproate|iso-pentyl hexanoate|isopentyl hexanoate|3-Methylbutyl hexanoate CID_16617 CHEBI:87542 ZINC000002038799 694171CHWH SCHEMBL873505 MolPort-003-912-014 CCCCCC(=O)OCCC(C)C CCCCCC=O)OCCCC)C InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 XVSZRAWFCDHCBP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004751 CID_11517 Butyl octanoate butyl octanoate|Butyl octanoate CID_11517 CHEBI:87380 ZINC000001608549 4I64Y9N2WO SCHEMBL120635 MolPort-006-111-966 CCCCCCCC(=O)OCCCC CCCCCCCC=O)OCCCC InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3 PSXNDMJWRZYVTM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004752 CID_16255 3-Methylbutyl octanoate isopentyl octanoate|isoamyl octanoate|3-methylbutyl octanoate|3-Methylbutyl octanoate CID_16255 CHEBI:87536 ZINC000002038974 2EX40079OL SCHEMBL856632 MolPort-003-959-958 CCCCCCCC(=O)OCCC(C)C CCCCCCCC=O)OCCCC)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 XKWSWANXMRXDES-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004753 CID_6430766 beta-Acorenol β-acorenol|beta-Acorenol CID_6430766 C=C1CCC2(CC1)[C@@H](C)CCC2C(O)(C)C C=CCCCCC6))[C@@H]C)CCC5CO)C)C InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?/m0/s1 ZHMYLLJMCGLTQY-UEWDXFNNSA-N CC1CCC2(CCCC2)CC1 CC1CCC2(CCCC2)CC1 C=C1CCC2(CCCC2)CC1 C=C(C)C;CO IMPPAT3_PHYID004754 CID_600219 Neoisolongifolene, 8-oxo- 8-oxo neoisolongifoleneb|8-oxo neoisolongifolene CID_600219 O=C1CCC(C2=CC3C(C12CC3)(C)C)(C)C O=CCCCC=CCCC95CC5)))C)C)))))C)C InChI=1S/C15H22O/c1-13(2)7-6-12(16)15-8-5-10(9-11(13)15)14(15,3)4/h9-10H,5-8H2,1-4H3 OAUCHXPHYIWYEW-UHFFFAOYSA-N CC1CCCC2CC3CCC12C3 OC1CCCC2CC3CCC12C3 O=C1CCCC2=CC3CCC12C3 CC(=O)C;CC=C(C)C IMPPAT3_PHYID004755 CID_5459184 Ternatin ternatin CID_5459184 CHEMBL73991 ZINC000005732757 G60G0VQS3I SCHEMBL1304220 COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O COcccccc6O))))coccOC))cOC))ccc6c=O)c%10OC)))))O InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 DGUWNYKZOJRCQQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID004756 CID_61293 Ethyl 3-hydroxyhexanoate 3-hydroxy-ethyl-hexanoate|ethyl 3-hydroxyhexanoate|ethyl 3-hydroxy-hexanoate|ethyl3-hydroxy hexanoate CID_61293 CHEBI:23997 2M3L6B34FF SCHEMBL873010 MolPort-003-960-011 CCCC(CC(=O)OCC)O CCCCCC=O)OCC)))))O InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 LYRIITRHDCNUHV-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID004757 CID_6428308 Dihydroedulan II dihydroedulan II|Dihydroedulan II CID_6428308 C[C@@H]1CCC2[C@@](O1)(C)C=CCC2(C)C C[C@@H]CCC[C@@]O6)C)C=CCC6C)C InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11?,13-/m1/s1 IVTQSEFLDHBCDZ-IAUSTGCCSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=CC2OCCCC2CC1 CC=CC;COC IMPPAT3_PHYID004758 CID_5371102 cis-3-Hexenyl salicylate cis-hex-3-enyl salicylate|(z)-3-hexenyl salicylate|(z)-3­-hexenyl salicylate CID_5371102 CHEMBL1897308 CHEBI:88833 ZINC000004474602 SCHEMBL111557 MolPort-003-960-201 CC/C=C\CCOC(=O)c1ccccc1O CC/C=C\CCOC=O)cccccc6O InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3- IEPWIPZLLIOZLU-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;cC(=O)OC;cO IMPPAT3_PHYID004759 CID_75232 Propyl palmitate propyl hexadecanoate CID_75232 ZINC000100122954 SCHEMBL424533 CCCCCCCCCCCCCCCC(=O)OCCC CCCCCCCCCCCCCCCC=O)OCCC InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3 BEKZXQKGTDVSKX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID004760 CID_22644299 o-Dihydroxyphenol o-dihydroxyphenol|o-dihydroxyphenols CID_22644299 SCHEMBL497533 OC1C=CC=CC1(O)O OCC=CC=CC6O)O InChI=1S/C6H8O3/c7-5-3-1-2-4-6(5,8)9/h1-5,7-9H PUTCXBJUWNRWJH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CO;OC1(O)C=CC=CC1 IMPPAT3_PHYID004761 CID_10887743 Cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide vitamin b12|cyanocobalamine|vitamin b-12 CID_10887743 OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)[N-]/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C.[C-]#N.[Co+3] OC[C@H]O[C@@H][C@@H][C@@H]5OP=O)OCCNC=O)CC[C@@]C)C=N[C@H][C@@H]5CC=O)N))))[C@]C)[N-]/C=C/C)\C=N/C=C\C=N/C=C\%15/C))/[C@@H]CCC=O)N))))C5C)C)))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))))))))))C)))[O-]))))O))ncncc5ccC)cc6)C.[C-]#N.[Co+3] InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 FDJOLVPMNUYSCM-WYVZQNDMSA-L CC(CCCCC(C)CC1CCC(C2CCC3CCCCC32)C1)CCC1CC2CC1CC1CCC(CC3CCC(C3)CC3CCC2C3)C1 OC(CCC1CC2NC1CC1CCC(CC3CCC(CC4CCC2N4)N3)N1)NCCOP(O)OC1COC(N2CNC3CCCCC32)C1 O=C(CCC1CC2N=C1C=C1CCC(=N1)C=C1CCC(=N1)C=C1CCC2[N-]1)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1 CO;COC;COP(=O)([O-])OC;CNC(C)=O;C/C1=C2\CCC(=N2)/C=C2/CCC(=N2)/C(C)=C(/C)[N-]CCN=C1C;CC(N)=O;cn(C)c;cnc;[C-]#N;[Co+3] IMPPAT3_PHYID004762 CID_5283645 24-Methylene,25-methylcholesta-5-en-3beta-ol 24-methylene-25-methylcholesterol|24-methylene-25-methylcholest-5-en-3β-ol(24-methylene-25-methylcholesterol)|24-methylene-25-methyl-cholesterol|24-methylene-25 methylcholestrol|24-methylene-25-methylsholesterol CID_5283645 ZINC000033820609 SCHEMBL1545877 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=C)CC)C)C)))))C))))))C))))))))C6))C InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 QXDHYSHOINNEAZ-HSIBUNQISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID004763 CID_12581 Benzenepropanenitrile 3-phenylpropionitrile|benzene propanenitrile|benzenepropanenitrile CID_12581 CHEBI:85426 ZINC000001747831 H2Y1JYN13Q SCHEMBL181108 MolPort-003-927-093 N#CCCc1ccccc1 N#CCCcccccc6 InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 ACRWYXSKEHUQDB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC#N IMPPAT3_PHYID004764 CID_11613 Butyl isothiocyanate butyl isothiocyanate|n-butyl isothiocyanate|i-butyl isothiocyanate|Butyl isothiocyanate CID_11613 CHEMBL1814588 CHEBI:50534 ZINC000001733350 4Y31800S6C SCHEMBL152568 MolPort-000-147-023 CCCCN=C=S CCCCN=C=S InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 LIMQQADUEULBSO-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004765 CID_135413564 Brassilexin Brassilexin|brassilexin|8h-isothiazolo[5,4-b]indole CID_135413564 c1ccc2c(c1)c1cnsc1[nH]2 cccccc6)ccnsc5[nH]8 InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H NHMBEDDKDVIBQD-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC12 C1CCC2C(C1)NC1SNCC12 c1ccc2c(c1)[nH]c1sncc12 cnsc;c[nH]c IMPPAT3_PHYID004766 CID_71352769 8-Hydroxy-14,16-hentriacontanedione 8-hydroxy-14,16-hentriacontanedione CID_71352769 CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(CCCCCCC)O CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCC)))))))O InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3 RQAJGXOXTHUITK-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID004767 CID_14585498 Cyclobrassinin sulfoxide Cyclobrassinin sulphoxide CID_14585498 CS(=O)C1=NCc2c(S1)[nH]c1c2cccc1 CS=O)C=NCccS6)[nH]cc5cccc6 InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 YUXKTUVIOWXKPA-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1SCNCC12 C1=NCc2c([nH]c3ccccc23)S1 cSC(S(C)=O)=NC;c[nH]c IMPPAT3_PHYID004768 CID_20843337 1-Methylethyl glucosinolate glucoputranjivin CID_20843337 CHEMBL2208210 CHEBI:79331 ZINC000004097573 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/C(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/CC)C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1 WGIQZGDVCQDPTG-WUBUQRIPSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID004769 CID_5281136 Gluconapoleiferin gluconapoleiferin CID_5281136 C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O C=CC[C@@H]CC=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 ZEGLQSKFSKZGRO-RELRXRRDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;CC(=NOS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004770 CID_5365813 Crotonyl isothiocyanate crotonyl-isothiocyanate CID_5365813 ZINC000004253936 MolPort-000-153-675 C/C=C/C(=O)N=C=S C/C=C/C=O)N=C=S InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+ GGYYXENTGJDZTN-NSCUHMNNSA-N C/C=C/C(=O)N=C=S IMPPAT3_PHYID004771 CID_3034765 3-Butenylglucosinolate gluconapin CID_3034765 C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CCCC=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 PLYQBXHVYUJNQB-ZHVGPZTNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;CC(=NOS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004772 CID_5485207 Glucobrassicanapin glucobrassicanapin CID_5485207 CHEBI:79318 C=CCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CCCC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 XMJFVIGTHMOGNZ-AHMUMSBHSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004773 CID_9548637 Glucoiberverin(1-) glucoiberverin CID_9548637 CSCCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSCCC/C=N\OS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 ZCZCVJVUJGULMO-BZVDQRPCSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 CSC;C/C(=N\OS(=O)(=O)[O-])S[C@@H](C)OC;CO IMPPAT3_PHYID004774 CID_78120 Hexyl isothiocyanate hexyl isothiocyanate CID_78120 CHEMBL298717 ZINC000002146665 2S7C3GA0Z5 SCHEMBL331230 MolPort-000-147-103 CCCCCCN=C=S CCCCCCN=C=S InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 WXYAXKKXIGHXDS-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004775 CID_5321318 Methyl sinapate methyl sinapate|me-sinapate CID_5321318 CHEMBL146713 ZINC000002558125 SCHEMBL2517008 MolPort-022-394-893 COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O COC=O)/C=C/cccOC))ccc6)OC)))O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ JHLPYWLKSLVYOI-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID004776 CID_656568 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate sinalbin|Sinalbin CID_656568 CHEBI:9151 OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]SC=NOS=O)=O)O))))Ccccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 WWBNBPSEKLOHJU-LPUQOGTASA-N CC(CC1CCCCC1)CC1CCCCC1 NC(CC1CCCCC1)SC1CCCCO1 N=C(Cc1ccccc1)SC1CCCCO1 CO;CC(=NOS(=O)(=O)O)S[C@@H](C)OC;cO IMPPAT3_PHYID004777 CID_69816 Allyl thiocyanate 3-thiocyanato-1-propene|allyl-thiocyanate|allylthiocyanate|allyl thiocyanate CID_69816 SCHEMBL502289 MolPort-006-112-366 C=CCSC#N C=CCSC#N InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 IFVYHJRLWCUVBB-UHFFFAOYSA-N C=CC;CSC#N IMPPAT3_PHYID004778 CID_656560 [[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 4-hydroxyglucobrassicin CID_656560 CHEBI:62724 OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2c[nH]c3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]SC=NOS=O)=O)[O-]))))Ccc[nH]cc5cO)ccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1 CSMYCLLHRFFFLG-IRHMCKRBSA-M CC(CC1CCCCC1)CC1CCC2CCCCC21 NC(CC1CNC2CCCCC12)SC1CCCCO1 N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 CO;CC(=NOS(=O)(=O)[O-])S[C@@H](C)OC;c[nH]c;cO IMPPAT3_PHYID004779 CID_5280385 Sinapine sinapine|Sinapine CID_5280385 CHEBI:16353 ZINC000001532786 09211A0HHL SCHEMBL424527 MolPort-019-904-083 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(c1O)OC COccc/C=C/C=O)OCC[N+]C)C)C))))))))ccc6O))OC InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 HUJXHFRXWWGYQH-UHFFFAOYSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)OC;C[N+](C)(C)C;cO IMPPAT3_PHYID004780 CID_16320 4-Decanol 4-decanol CID_16320 SCHEMBL77285 MolPort-006-113-928 CCCCCCC(CCC)O CCCCCCCCCC)))O InChI=1S/C10H22O/c1-3-5-6-7-9-10(11)8-4-2/h10-11H,3-9H2,1-2H3 DTDMYWXTWWFLGJ-UHFFFAOYSA-N CO IMPPAT3_PHYID004781 CID_184579 Cyclobrassinin cyclobrassinin|Cyclobrassinin CID_184579 CHEMBL2442561 CHEBI:174193 SCHEMBL12993646 CSC1=NCc2c(S1)[nH]c1c2cccc1 CSC=NCccS6)[nH]cc5cccc6 InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 MVMVWNMQGBYIDM-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1SCNCC12 C1=NCc2c([nH]c3ccccc23)S1 cSC(SC)=NC;c[nH]c IMPPAT3_PHYID004782 CID_12302037 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one brassicoside CID_12302037 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(CO)C(C(C2O)O)O)c2ccc(c(c2)OC)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)OCOCCO))CCC6O))O))O))))))))))))cccccc6)OC)))O))))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3 GFXVHGLRIICEQY-UHFFFAOYSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;coc;c=O;cO;cOC;COC(C)OC IMPPAT3_PHYID004783 CID_5486194 Epiprogoitrin epiprogoitrin|epi progoitrin|Epi-progoitrin CID_5486194 C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O C=C[C@H]C/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1 MYHSVHWQEVDFQT-KBHNZSCUSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004784 CID_10863111 Euphorbadienol 24-methylenelanost-8-en-3beta-ol|euphorbol|euphorbol|Euphorbol|α-euphorbol|alpha-euphorbol CID_10863111 CHEMBL518556 ZINC000033831156 SCHEMBL7194852 CC(C(=C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CCC=C)CC[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1 XJLZCPIILZRCPS-CKCUNPICSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID004785 CID_12960459 Kaempferol 3-sophoroside 7-glucoside kaempferol-3-sophoroside-7-glucoside CID_12960459 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(CO)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)OCOCCO))CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2 MBFNAZBJKVFNKZ-UHFFFAOYSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;coc;c=O;cO;COC(C)OC IMPPAT3_PHYID004786 CID_115196 Brassinolide brassinolide|brassinolide|brassinolides CID_115196 CHEBI:28277 ZINC000008221384 Y9IQ1L53OX SCHEMBL119753 MolPort-003-987-191 O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O O[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6COC=O)[C@@H][C@]7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))[C@@H][C@H]CC)C))C))O InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 IXVMHGVQKLDRKH-KNBKMWSGSA-N CC1CCC2C3CCCC3CCC2C2CCCCC12 OC1OCC2C3CCCC3CCC2C2CCCCC12 O=C1OCC2C3CCCC3CCC2C2CCCCC12 CO;COC(=O)C IMPPAT3_PHYID004787 CID_129675725 Stigmasta-5,25-dienol stigmasta-5,25-dienol|Stigmasta-5,25-dienol CID_129675725 OCC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C OCC[C@@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h11,21-22,24-27,30H,1,6-10,12-19H2,2-5H3/t21-,22+,24+,25-,26+,27+,28+,29-/m1/s1 VDMKRAOOWNSGBR-AUGQESIYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID004788 CID_71587355 (8'R)-Luteoxanthin 8'(r)luteoxanthin CID_71587355 ZINC000255284808 010H9J7N59 C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C C/C=C\C=C\C=C\C=C\C=C\[C@H]C=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18-,31-20+/t32-,33-,34+,38+,39+,40-/m0/s1 YNNRPBRNWWIQPQ-NYLVPTJESA-N C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C)/C=C/[C@@]1(C)O[C@]1(C)C;CC(=CC)C;COC;CO IMPPAT3_PHYID004789 CID_21210 1-Butoxy-2-propanol 1-butoxy-2-propanol|2-propanol 1-butoxy CID_21210 CHEMBL1903014 K0MR13CZ2E SCHEMBL15902 CCCCOCC(O)C CCCCOCCO)C InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3 RWNUSVWFHDHRCJ-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID004790 CID_18282 Hexaethylene glycol monododecyl ether hexaethylene glycol monododecyl ether CID_18282 ZINC000095784968 SCHEMBL61970 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3 OJCFEGKCRWEVSN-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID004791 CID_123921 Octaethyleneglycol monododecyl ether octaethylene glycol monododecyl ether|Octaethyleneglycol monododecyl ether CID_123921 CHEMBL501722 CHEBI:41527 ZINC000042805225 SCHEMBL60924 MolPort-003-938-851 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3 YYELLDKEOUKVIQ-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID004792 CID_5363426 Nerolidyl acetate nerolidyl acetate|nerolidol acetate|(e)-nerolidyl acetate|Nerolidyl acetate CID_5363426 CHEBI:173885 SCHEMBL2004079 C=CC(OC(=O)C)(CC/C=C(/CCC=C(C)C)\C)C C=CCOC=O)C)))CC/C=C/CCC=CC)C)))))\C)))))C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ PRNJXUQTUSFYLV-NTCAYCPXSA-N C=CC;COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID004793 CID_560684 15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane 15152 -bi-1,4,7,10,13-pentaoxacyclohexadecane|15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane CID_560684 O1CCOCCOCCOCCOCC(C1)C1COCCOCCOCCOCCOC1 OCCOCCOCCOCCOCCC%16)CCOCCOCCOCCOCCOC%16 InChI=1S/C22H42O10/c1-5-25-9-13-29-17-21(18-30-14-10-26-6-2-23-1)22-19-31-15-11-27-7-3-24-4-8-28-12-16-32-20-22/h21-22H,1-20H2 URKGBWWJFOENLD-UHFFFAOYSA-N C1CCCCCCCC(C2CCCCCCCCCCCCCCC2)CCCCCCC1 C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1 C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1 COC IMPPAT3_PHYID004794 CID_543276 4-Trifluoroacetoxytetradecane 4-trifluoroacetoxytetradecane CID_543276 CCCCCCCCCCC(OC(=O)C(F)(F)F)CCC CCCCCCCCCCCOC=O)CF)F)F))))CCC InChI=1S/C16H29F3O2/c1-3-5-6-7-8-9-10-11-13-14(12-4-2)21-15(20)16(17,18)19/h14H,3-13H2,1-2H3 KZJLVDJODJVDLQ-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID004795 CID_67741 Methyl heptafluorobutyrate butanoic acid heptafluoro methyl ester CID_67741 ZINC000001847517 OZ6T850AR0 SCHEMBL2492481 MolPort-000-157-219 COC(=O)C(C(C(F)(F)F)(F)F)(F)F COC=O)CCCF)F)F))F)F))F)F InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3 MRPUVAKBXDBGJQ-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID004796 CID_54310401 Ethyl 4-bromo-3-phenylbut-2-enoate ethyl 4-bromo-3-phenylbut-2-enoate CID_54310401 BrCC(=CC(=O)OCC)c1ccccc1 BrCC=CC=O)OCC)))))cccccc6 InChI=1S/C12H13BrO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3 SKLYBXIFWOUBAD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CBr;cC(C)=CC(=O)OC IMPPAT3_PHYID004797 CID_538433 10,12-Pentacosadiynoic acid 10-12-pentacosadiynoic acid|10,12-pentacosadiynoic acid CID_538433 ZINC000100022035 SCHEMBL93632 MolPort-003-938-981 CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O CCCCCCCCCCCCC#CC#CCCCCCCCCC=O)O InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27) ZPUDRBWHCWYMQS-UHFFFAOYSA-N CC#CC#CC;CC(=O)O IMPPAT3_PHYID004798 CHEMSPIDER_478138 4-Cyclopropylcarbonyloxydodecane 4-cyclopropylcarbonyloxydodecane CCCC(OC(=O)C1CC1)CCCCCCCC CCCCOC=O)CCC3)))))CCCCCCCC InChI=1S/C16H30O2/c1-3-5-6-7-8-9-11-15(10-4-2)18-16(17)14-12-13-14/h14-15H,3-13H2,1-2H3 OSXBLYRJQVAGLX-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 COC(C)=O IMPPAT3_PHYID004799 CID_36336 1,4,7,10,13-Pentaoxacyclopentadecane 15-crown-5|1,4,7,10,13-pentaoxa-cyclopentadecane CID_36336 CHEMBL156289 CHEBI:32401 ZINC000003861363 SCHEMBL78595 MolPort-001-759-778 O1CCOCCOCCOCCOCC1 OCCOCCOCCOCCOCC%15 InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2 VFTFKUDGYRBSAL-UHFFFAOYSA-N C1CCCCCCCCCCCCCC1 C1COCCOCCOCCOCCO1 C1COCCOCCOCCOCCO1 COC IMPPAT3_PHYID004800 CID_542235 1,4,7,10,13,16,19-Heptaoxa-2-cycloheneicosanone 1,4,7,10,13,16, 19-heptaoxa-2-cycloheeicosane|1,4,7,10,13,16, 19-heptaoxa-2-cycloheneicosane CID_542235 O=C1OCCOCCOCCOCCOCCOCCOC1 O=COCCOCCOCCOCCOCCOCCOC%21 InChI=1S/C14H26O8/c15-14-13-21-10-9-19-6-5-17-2-1-16-3-4-18-7-8-20-11-12-22-14/h1-13H2 DGVHGZVCNAAERG-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCCCCCC1 OC1COCCOCCOCCOCCOCCOCCO1 O=C1COCCOCCOCCOCCOCCOCCO1 COC(=O)C;COC IMPPAT3_PHYID004801 CID_76459 Heptaethylene glycol monododecyl ether heptaethylene glycol monododecyl ether CID_76459 ZINC000100014200 SCHEMBL60375 MolPort-003-935-589 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3 DWHIUNMOTRUVPG-UHFFFAOYSA-N CO;COC IMPPAT3_PHYID004802 CID_78798 3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol octaethylene glycol CID_78798 CHEBI:44794 ZINC000005178830 SCHEMBL45160 MolPort-003-926-911 OCCOCCOCCOCCOCCOCCOCCOCCO OCCOCCOCCOCCOCCOCCOCCOCCO InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2 GLZWNFNQMJAZGY-UHFFFAOYSA-N CO;COC IMPPAT3_PHYID004803 CID_561269 1-(Benzyloxy)-2,4-difluorobenzene 2,4-difluorobenzene 1-benzyloxy CID_561269 ZINC000036719661 SCHEMBL412514 MolPort-009-014-630 Fc1ccc(c(c1)F)OCc1ccccc1 Fcccccc6)F))OCcccccc6 InChI=1S/C13H10F2O/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2 SUJMBSRZMAZPOY-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCC2)CC1 c1ccc(COc2ccccc2)cc1 cF;cOC IMPPAT3_PHYID004804 CID_41209 2,6,10,15-Tetramethylheptadecane 2,6,10,15-tetramethylheptadecane|heptadecane 2,6,10,15-tetramethyl CID_41209 CHEBI:84230 SCHEMBL9542319 CCC(CCCCC(CCCC(CCCC(C)C)C)C)C CCCCCCCCCCCCCCCCC)C)))))C)))))C))))))C InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3 ZZEQNXPBKOFTBG-UHFFFAOYSA-N IMPPAT3_PHYID004805 CID_5367755 2-Methyl-4-octenal 2-methyl-4-octenal CID_5367755 CC(C=O)C/C=C/CCC CCC=O))C/C=C/CCC InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+ ODYUKYFFMKUDAX-AATRIKPKSA-N CC=O;C/C=C/C IMPPAT3_PHYID004806 CID_543889 4-(Prop-2-enoyloxy)octane 4-(prop-2-enoyloxy) octane CID_543889 SCHEMBL2129127 CCCCC(OC(=O)C=C)CCC CCCCCOC=O)C=C))))CCC InChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 IJRVDOPVQJSPRP-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID004807 CID_557663 1-Acetoxy-p-menthane-3-one 1-acetoxy-p-menth-3-one CID_557663 CC(=O)OC1(C)CCC(C(=O)C1)C(C)C CC=O)OCC)CCCC=O)C6))CC)C InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3 HSDAHIORJOTSNZ-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 COC(C)=O;CC(=O)C IMPPAT3_PHYID004808 CID_5283374 7-Hexadecenal 7-hexadecenal CID_5283374 ZINC000085836506 SCHEMBL9576693 CCCCCCCC/C=C/CCCCCC=O CCCCCCCC/C=C/CCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9+ BLJFSPZWKBTYHR-MDZDMXLPSA-N CC=O;C/C=C/C IMPPAT3_PHYID004809 CID_591419 Cedryl propyl ether cedryl propyl ether CID_591419 CCCOC1(C)CCC23CC1C(C)(C)C2CCC3C CCCOCC)CCCCC6CC)C)C5CCC8C InChI=1S/C18H32O/c1-6-11-19-17(5)9-10-18-12-15(17)16(3,4)14(18)8-7-13(18)2/h13-15H,6-12H2,1-5H3 TUDJGTBGFVLELQ-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 COC IMPPAT3_PHYID004810 CID_5353015 Humulane-1,6-dien-3-ol Humulane-1,6-dien-3-ol|humulene-1,6-diene-3-ol|humulane-1,6,dien-3-ol|humulane1,6-dien-3ol CID_5353015 CC1/C=C/C(C)(C)CCC/C(=C\C(C1)O)/C CC/C=C/CC)C)CCC/C=C\CC%11)O)))/C InChI=1S/C15H26O/c1-12-6-5-8-15(3,4)9-7-13(2)11-14(16)10-12/h7,9-10,13-14,16H,5-6,8,11H2,1-4H3/b9-7+,12-10- OLKBYNHEDMHHQA-IOIMVZBSSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCCCC=CCCC1 C/C=C/C;C/C=C(/C)C;CO IMPPAT3_PHYID004811 CID_5363278 9-Methyl-Z-10-tetradecen-1-ol acetate 9-methyl-z-10-tetradecen-1-ol acetate CID_5363278 SCHEMBL15348432 CCC/C=C\C(CCCCCCCCOC(=O)C)C CCC/C=C\CCCCCCCCCOC=O)C)))))))))))C InChI=1S/C17H32O2/c1-4-5-10-13-16(2)14-11-8-6-7-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10- VHDCGCRMYCHQTR-RAXLEYEMSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID004812 CID_5362708 2-Dodecen-1-ylsuccinic anhydride (2-dodecen-1-yl succinic anhydride CID_5362708 CHEMBL87310 S63TTA7G5P SCHEMBL714069 MolPort-001-760-741 CCCCCCCCC/C=C/CC1CC(=O)OC1=O CCCCCCCCC/C=C/CCCC=O)OC5=O InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3/b11-10+ UYCICMIUKYEYEU-ZHACJKMWSA-N CC1CCC(C)C1 OC1CCC(O)O1 O=C1CCC(=O)O1 C/C=C/C;O=C1CCC(=O)O1 IMPPAT3_PHYID004813 CID_41440 11-Decyldocosane docosane 11-decyl CID_41440 SCHEMBL5000794 CCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC))))))))))CCCCCCCCCC InChI=1S/C32H66/c1-4-7-10-13-16-19-22-25-28-31-32(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h32H,4-31H2,1-3H3 ZTLKOYAJKRWSKL-UHFFFAOYSA-N IMPPAT3_PHYID004814 CID_5364768 E,E,Z-1,3,12-Nonadecatriene-5,14-diol e,e,z-1,3,12-nonadecatriene-5,14-diol CID_5364768 CCCCCC(/C=C\CCCCCCC(/C=C/C=C)O)O CCCCCC/C=C\CCCCCCC/C=C/C=C))))O))))))))))O InChI=1S/C19H34O2/c1-3-5-11-15-19(21)17-13-10-8-7-9-12-16-18(20)14-6-4-2/h4,6,13-14,17-21H,2-3,5,7-12,15-16H2,1H3/b14-6+,17-13- AWDHIFBTFZYCRJ-JRJJAPTRSA-N C/C=C\C;C=C/C=C/C;CO IMPPAT3_PHYID004815 CID_543312 2-(7-Heptadecynyloxy)tetrahydro-2H-pyran 2h-pyran 2-(7-heptadecynyloxy)tetrahydro CID_543312 CCCCCCCCCC#CCCCCCCOC1CCCCO1 CCCCCCCCCC#CCCCCCCOCCCCCO6 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-9,12-21H2,1H3 ONANHJGDQJCYMD-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC#CC;COC(C)OC IMPPAT3_PHYID004816 CID_3032313 Epigoitrin goitrin CID_3032313 CHEMBL442589 ZINC000005226611 2N815D740R SCHEMBL3500968 MolPort-023-220-739 C=C[C@@H]1CNC(=S)O1 C=C[C@@H]CNC=S)O5 InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 UZQVYLOFLQICCT-SCSAIBSYSA-N CC1CCCC1 SC1NCCO1 S=C1NCCO1 C=CC;S=C1NCCO1 IMPPAT3_PHYID004817 CID_10397377 5-Phenyl-2-oxazolidinethione resedinine|Resedinine|barbarin CID_10397377 S=C1NCC(O1)c1ccccc1 S=CNCCO5)cccccc6 InChI=1S/C9H9NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12) ULDSUTWYOBXEBV-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C1 SC1NCC(C2CCCCC2)O1 S=C1NCC(c2ccccc2)O1 S=C1NCCO1 IMPPAT3_PHYID004818 CID_12309644 2-Hydroxy-3-butenyl glucosinolate progoitrin CID_12309644 C=CC(C/C(=N\OS(=O)(=O)O)/SC1OC(CO)C(C(C1O)O)O)O C=CCC/C=N\OS=O)=O)O))))/SCOCCO))CCC6O))O))O))))))))O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+ MYHSVHWQEVDFQT-KPKJPENVSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;COC(S/C(C)=N/OS(=O)(=O)O)C;CO IMPPAT3_PHYID004819 CID_5281120 Nervonic acid (z)-form-tetracosenoic acid CID_5281120 CHEMBL1173379 CHEBI:44247 ZINC000006920440 91OQS788BE SCHEMBL21103 MolPort-003-939-503 CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O CCCCCCCC/C=C\CCCCCCCCCCCCCC=O)O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- GWHCXVQVJPWHRF-KTKRTIGZSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID004820 CID_10466 16-Hydroxyhexadecanoic acid 16-hydroxy-hexadecanoic-acid|16-hydroxyhexadecanoic acid|hexadecanoic acid, 16-hydroxy CID_10466 CHEMBL4281719 CHEBI:55328 ZINC000003861297 7IPP3U0F3I SCHEMBL153053 MolPort-003-927-214 OCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCC=O)O InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) UGAGPNKCDRTDHP-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID004821 CID_6365155 18-Hydroxy-9-octadecenoic acid 18-hydroxyoctadec-9-enoic acid CID_6365155 SCHEMBL561758 OCCCCCCCC/C=C/CCCCCCCC(=O)O OCCCCCCCC/C=C/CCCCCCCC=O)O InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1+ LQUHZVLTTWMBTO-OWOJBTEDSA-N CO;C/C=C/C;CC(=O)O IMPPAT3_PHYID004822 CID_443054 Brassicanal A brassicanal a CID_443054 CHEBI:3167 CSc1[nH]c2c(c1C=O)cccc2 CSc[nH]ccc5C=O)))cccc6 InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 QSSMEVWVRIEBSR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC=O;cSC;c[nH]c IMPPAT3_PHYID004823 CID_3035211 Brassinin brassinin CID_3035211 CHEMBL373777 CHEBI:38119 ZINC000002382836 J2IBO1B8VH SCHEMBL849773 MolPort-006-822-612 CSC(=S)NCc1c[nH]c2c1cccc2 CSC=S)NCcc[nH]cc5cccc6 InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) QYKQWFZDEDFELK-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC(=S)SC;c[nH]c IMPPAT3_PHYID004824 CID_752 Glyceric acid glyceric acid CID_752 CHEBI:33508 70KH64UX7G SCHEMBL38462 MolPort-001-788-307 OCC(C(=O)O)O OCCC=O)O))O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) RBNPOMFGQQGHHO-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID004825 CID_52921581 Neophaseic acid Neophaseic acid|neophaseic acid CID_52921581 CHEBI:62069 [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C [O-]C=O)/C=C\C=C\[C@]O)[C@@]C)CO[C@]5C)CC=O)C7))))))))))/C InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1 IZGYIFFQBZWOLJ-UUZREKTLSA-M CC1CC2CCC(C1)C2 OC1CC2COC(C1)C2 O=C1CC2COC(C1)C2 CC(=C/C(=O)[O-])/C=C/C;CO;COC;CC(=O)C IMPPAT3_PHYID004826 CID_90658190 (5S)-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-olate spirobrassinin CID_90658190 CSC1=NC[C@]2(S1)C(=Nc1c2cccc1)[O-] CSC=NC[C@]S5)C=Ncc5cccc6)))))))[O-] InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/p-1/t11-/m1/s1 FUHQSEOSBHASCH-LLVKDONJSA-M C1CCC2C(C1)CCC21CCCC1 C1CCC2C(C1)NCC21CNCS1 C1=NCC2(C=Nc3ccccc32)S1 CSC1=NCCS1;cN=C([O-])C IMPPAT3_PHYID004827 CID_20843363 1-S-[(1Z)-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose 2-methyl-butyl-glucosinolate CID_20843363 CHEBI:36449 CCC(C/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CCCC/C=N/OS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))C InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1 SPOQDEMWLUGCEW-VCAXDSDXSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 C/C(=N/OS(=O)(=O)[O-])S[C@@H](C)OC;CO IMPPAT3_PHYID004828 CID_44258015 Isorhamnetin 3-sophoroside 3-o-sophoroside-3,4,5,7-tetrahydroxy-3-methoxyflavone|3-sophoroside-isorhamnetin CID_44258015 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15?,16?,18-,19-,21?,22?,23-,26?,27+,28+/m1/s1 JWCIGPTUZBZFDW-MMJUEZNNSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC;CO[C@@H](C)OC IMPPAT3_PHYID004829 CID_656545 Glucoiberverin 3-methylthiopropyl-glucosinolate CID_656545 5TAV30MLR4 CSCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSCCCC=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 ZCZCVJVUJGULMO-ZHVGPZTNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CSC;CC(=NOS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004830 CID_8009 3-Butenenitrile allyl-cyanide|allyl cyanide CID_8009 ZINC000001641012 527U1WJJ18 SCHEMBL149810 MolPort-001-779-791 C=CCC#N C=CCC#N InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 SJNALLRHIVGIBI-UHFFFAOYSA-N C=CC;CC#N IMPPAT3_PHYID004831 CID_68255 2-Aminobenzaldehyde 2-aminobenzaldehyde CID_68255 ZINC000004202514 SCHEMBL25505 MolPort-001-781-443 O=Cc1ccccc1N O=Ccccccc6N InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2 FXWFZIRWWNPPOV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cN IMPPAT3_PHYID004832 CID_44256732 Cyanidin 3-sophoroside-5-glucoside cyanidin 3-sophoroside-5-glucoside|cyanidin-3-sophoroside-5-glucoside CID_44256732 OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1 LOXRHOFBKUTJEZ-UOVHCIAHSA-O C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c[o+]c;cO;CO[C@@H](C)OC IMPPAT3_PHYID004833 CID_44259167 Quercetin 3-sophoroside-7-glucoside quercetin-3-sophoroside-7-glucoside CID_44259167 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15?,16?,17?,19-,20-,21-,23+,24?,25?,26?,27-,30?,31-,32+,33+/m1/s1 MSUZWPXKWROYDK-OJMLKILZSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID004834 CID_11954907 Brassicanal C brassicanal c CID_11954907 COS(=O)c1[nH]c2c(c1C=O)cccc2 COS=O)c[nH]ccc5C=O)))cccc6 InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 OWWULYVDNVCJLP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cS(=O)OC;c[nH]c;cC=O IMPPAT3_PHYID004835 CID_11807698 (-)-Dioxibrassinin (-)-dioxibrassinin|dioxibrassinin CID_11807698 CHEBI:173897 SCHEMBL16377153 CSC(=S)NCC1(O)C(=O)Nc2c1cccc2 CSC=S)NCCO)C=O)Ncc5cccc6 InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) DXLDPLVGKCAHPY-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CNC(=S)SC;CO;cNC(=O)C IMPPAT3_PHYID004836 CID_101618767 Methoxybrassenin A methoxybrassenin a|Methoxybrassenin A CID_101618767 ZINC000014589432 CSC(=NCc1cn(c2c1cccc2)OC)SC CSC=NCccncc5cccc6))))))OC)))))))SC InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3 GQIAOJZSWXEICD-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN=C(SC)SC;cn(OC)c IMPPAT3_PHYID004837 CID_15145690 Methoxybrassenin B methoxybrassenin b CID_15145690 CHEBI:174782 ZINC000014589433 CSC(=NC(=O)c1cn(c2c1cccc2)OC)SC CSC=NC=O)ccncc5cccc6))))))OC)))))))SC InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3 NFGCTENDKLNJTI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC(=O)N=C(SC)SC;cn(OC)c IMPPAT3_PHYID004838 CID_14286 2-Acetylpyridine 2-acetyl-pyridine CID_14286 CHEMBL11945 ZINC000001655483 629O10UI3L SCHEMBL55127 MolPort-001-769-090 CC(=O)c1ccccn1 CC=O)cccccn6 InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 AJKVQEKCUACUMD-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(C)=O IMPPAT3_PHYID004839 CID_18554 2-Ethylfuran 2-ethyl-furan|2-ethylfuran|2-ethyl furan|2-ethylfura CID_18554 CHEMBL2269084 CHEBI:141565 ZINC000002037726 T8O6J71T9O SCHEMBL61113 MolPort-001-769-736 CCc1ccco1 CCcccco5 InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 HLPIHRDZBHXTFJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID004840 CID_2762759 2,5-Dimethylthiophene-3-carbaldehyde 2,5-dimethylthiophen-3-carboxyaldehyde CID_2762759 ZINC000002581119 SCHEMBL1834958 MolPort-000-888-974 O=Cc1cc(sc1C)C O=Ccccsc5C)))C InChI=1S/C7H8OS/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3 WVIQPBIZBQRJAD-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 cC=O;csc IMPPAT3_PHYID004841 CID_30215 2,4,5-Trimethyloxazole 2,4,5-trimethyloxazole CID_30215 ZINC000000003184 B04PF51WXI SCHEMBL76903 MolPort-003-927-478 Cc1oc(c(n1)C)C Ccoccn5)C))C InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 ZRLDBDZSLLGDOX-UHFFFAOYSA-N C1CCCC1 C1COCN1 c1cocn1 coc;cnc IMPPAT3_PHYID004842 CID_518838 2-Ethenyl-6-methylpyrazine 2-methyl-6-vinylpyrazine CID_518838 ZINC000032149475 SCHEMBL5212754 MolPort-035-868-643 Cc1cncc(n1)C=C Cccnccn6)C=C InChI=1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3 KZXOOWGVLDEHDT-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cC=C;cnc IMPPAT3_PHYID004843 CID_520108 2-Acetylthiazole 2-acetylthiazole CID_520108 CHEMBL1589555 CHEBI:173474 ZINC000000164484 16IGS5268I SCHEMBL247631 MolPort-000-145-926 CC(=O)c1nccs1 CC=O)cnccs5 InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 MOMFXATYAINJML-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cC(C)=O;cnc;csc IMPPAT3_PHYID004844 CID_522224 1-(Methylthio)-3-pentanone 1-methylthiopentan-3-one CID_522224 1D904C7W5B SCHEMBL12943418 CSCCC(=O)CC CSCCC=O)CC InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3 LEZZIANNWFYCND-UHFFFAOYSA-N CSC;CC(C)=O IMPPAT3_PHYID004845 CID_5324797 2-Acetyl-4-methylthiazole 2-acetyl-4-methylthiazole CID_5324797 ZINC000025723359 SCHEMBL929092 MolPort-003-938-381 Cc1csc(n1)C(=O)C Cccscn5)C=O)C InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3 QPUIPSFYQGKAFL-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 csc;cnc;cC(C)=O IMPPAT3_PHYID004846 CID_61653 2,4,5-Trimethylthiazole 2,4,5-trimethyl-thiazole CID_61653 CHEBI:78738 ZINC000000407028 6393273PE0 SCHEMBL77218 MolPort-003-927-998 Cc1sc(c(n1)C)C Ccsccn5)C))C InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 BAMPVSWRQZNDQC-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 csc;cnc IMPPAT3_PHYID004847 CID_7224 2-Methylindole 2-methylindole|2(or_3)-methylindole CID_7224 CHEMBL259419 CHEBI:49402 ZINC000001088076 I7CN58827I SCHEMBL12420 MolPort-000-157-236 Cc1cc2c([nH]1)cccc2 Ccccc[nH]5)cccc6 InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 BHNHHSOHWZKFOX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c IMPPAT3_PHYID004848 CID_10956 4-Methylpentanenitrile 4-methylpentanitrile CID_10956 ZINC000001693282 J6BD44GTPJ SCHEMBL105390 MolPort-004-312-876 N#CCCC(C)C N#CCCCC)C InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3 DUJMVKJJUANUMQ-UHFFFAOYSA-N CC#N IMPPAT3_PHYID004849 CID_69415 Pentyl isothiocyanate pentyl isothiocyanate CID_69415 CHEMBL1814589 ZINC000001845901 KL6U8NL15R SCHEMBL175645 MolPort-000-147-102 CCCCCN=C=S CCCCCN=C=S InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 SGHJUJBYMSVAJY-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004850 CID_79086 1-Isothiocyanato-3-methylbutane 3-methylbutyl isothiocyanate CID_79086 ZINC000002528121 HLP916O2C9 SCHEMBL1679686 MolPort-000-157-137 CC(CCN=C=S)C CCCCN=C=S)))))C InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3 JATNWMBUDXLMEO-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004851 CID_100582 Thiiranepropanenitrile 1-cyano-34-epithiobutane|nitrile-thiiranepropanic acid|1-cyano-3,4-epithiobutane CID_100582 SCHEMBL3500243 N#CCCC1CS1 N#CCCCCS3 InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 ZAGXORSINWAUSP-UHFFFAOYSA-N C1CC1 C1CS1 C1CS1 CC#N;CC1CS1 IMPPAT3_PHYID004852 CID_519452 1-Isothiocyanato-4-methylpentane 4-methylpentyl isothiocyanate CID_519452 ZINC000032150353 SCHEMBL1021255 S=C=NCCCC(C)C S=C=NCCCCC)C InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 CZWUENKYXFGDIG-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004853 CID_78152 Heptyl isothiocyanate heptyl isothiocyanate CID_78152 CHEMBL2285739 ZINC000002390123 SCHEMBL330703 MolPort-000-156-219 CCCCCCCN=C=S CCCCCCCN=C=S InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3 LIPUQNPCPLDDBO-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004854 CID_78160 Erucin 4-methylthiobutyl isothiocyanate|4-methylthiobutyl-isothiocyanate|erucin|4-(methylthio)butyl isothiocyanate CID_78160 CHEMBL2151143 ZINC000002383009 CTE370DL3U SCHEMBL435774 MolPort-003-849-116 CSCCCCN=C=S CSCCCCN=C=S InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 IHQDGXUYTSZGOG-UHFFFAOYSA-N CN=C=S;CSC IMPPAT3_PHYID004855 CID_206037 Berteroin 5-methylthio-pentyl-isothiocyanate|5-methylthiopentyl isothiocyanate CID_206037 CHEMBL3593947 CHEBI:173803 ZINC000002558173 0L0K74BW6T SCHEMBL1020887 MolPort-038-512-764 CSCCCCCN=C=S CSCCCCCN=C=S InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3 HBVIMVJTUQNSEP-UHFFFAOYSA-N CN=C=S;CSC IMPPAT3_PHYID004856 CID_11604 4-Pentenenitrile but-3-enyl cyanide|4-pentene nitrile|4-penten-nitrile|4-pentenonitrile CID_11604 CHEMBL1595985 ZINC000002034589 89HYM37372 SCHEMBL150486 MolPort-002-498-133 C=CCCC#N C=CCCC#N InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2 CFEYBLWMNFZOPB-UHFFFAOYSA-N C=CC;CC#N IMPPAT3_PHYID004857 CID_29593 5-Methylhexanenitrile 4-methylpentyl cyanide|5-methyl hexanenitrile|5-metyl hexanenitrile CID_29593 ZINC000002016731 SCHEMBL127102 MolPort-013-681-739 N#CCCCC(C)C N#CCCCCC)C InChI=1S/C7H13N/c1-7(2)5-3-4-6-8/h7H,3-5H2,1-2H3 CHWIKAJVZUSSML-UHFFFAOYSA-N CC#N IMPPAT3_PHYID004858 CID_12372 Heptanenitrile heptanonitrile|n-hexyl cyanide CID_12372 CHEMBL1231869 ZINC000001577185 UA4Z3QT98A SCHEMBL130441 MolPort-001-759-306 CCCCCCC#N CCCCCCC#N InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 SDAXRHHPNYTELL-UHFFFAOYSA-N CC#N IMPPAT3_PHYID004859 CID_100962 Butanenitrile, 4-(methylthio)- 3-(methylthio)propyl cyanide CID_100962 ZINC000006019704 SCHEMBL371401 MolPort-003-849-111 CSCCCC#N CSCCCC#N InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3 JPWPMBYFDCHLKL-UHFFFAOYSA-N CSC;CC#N IMPPAT3_PHYID004860 CID_8655 Syringaldehyde syringaldehyde|Syringaldehyde CID_8655 CHEMBL225303 CHEBI:67380 ZINC000000152926 2ZR01KTT21 SCHEMBL150376 MolPort-000-871-246 COc1cc(C=O)cc(c1O)OC COcccC=O))ccc6O))OC InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 KCDXJAYRVLXPFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O;cO IMPPAT3_PHYID004861 CID_351795 3-Indoleacetonitrile 3-indoleacetonitrile|3-indolylacetonitrile|indolacetonitrite|indole acetonitrile|indole acetonitrile|indole-3-acetonitrile|indole acetonitrile CID_351795 CHEMBL1812654 CHEBI:17566 ZINC000000163492 AG97OFW8JW SCHEMBL149254 MolPort-001-759-332 N#CCc1c[nH]c2c1cccc2 N#CCcc[nH]cc5cccc6 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC#N;c[nH]c IMPPAT3_PHYID004862 CID_6602378 3-Indolylmethyl glucosinolate glucobrassicin|Glucobrassicin|3-indolylmethyl-glucosinolate (glucobrassicin) CID_6602378 ZINC000004096928 EA6EH0IU89 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/Ccc[nH]cc5cccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 DNDNWOWHUWNBCK-PIAXYHQTSA-N CC(CC1CCCCC1)CC1CCC2CCCCC21 NC(CC1CNC2CCCCC12)SC1CCCCO1 N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;c[nH]c IMPPAT3_PHYID004863 CID_11658413 (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one (-)-3-cyanomethyl-3-hydroxy-1h-indol-2(3h)-one CID_11658413 CHEBI:169629 SCHEMBL16432816 N#CCC1(O)C(=O)Nc2c1cccc2 N#CCCO)C=O)Ncc5cccc6 InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) IXOBWMNTICTXOJ-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CC#N;CO;cNC(=O)C IMPPAT3_PHYID004864 CID_75997 15-Nonacosanone 15-nonacosanone|nonacosan-15-one CID_75997 ZINC000062239635 SCHEMBL7617211 CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCC InChI=1S/C29H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 FVKQALGTGOKSSK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID004865 CID_86 3-Hydroxyanthranilic acid 2-amino-3-hydroxybenzoic acid CID_86 CHEMBL445304 CHEBI:15793 ZINC000000388292 1UQB1BT4OT SCHEMBL88229 MolPort-001-739-603 OC(=O)c1cccc(c1N)O OC=O)cccccc6N))O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) WJXSWCUQABXPFS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cN;cO IMPPAT3_PHYID004866 CID_20843367 2-Methylpropylglucosinolate 2-methylpropyl glucosinolate CID_20843367 CHEBI:36447 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)[O-]))))/CCC)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 SKLKAEFXBVWMJP-IIPHORNXSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C(=N/OS(=O)(=O)[O-])S[C@@H](C)OC IMPPAT3_PHYID004867 CID_5486549 2-Propenyl glucosinolate 2-propenyl glucosinolate CID_5486549 CHEBI:79317 ZINC000004097583 SCHEMBL20129393 C=CC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1 PHZOWSSBXJXFOR-GLVDENFASA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004868 CID_68296 3H-1,2-Dithiole-3-thione 3h-1,2-dithiole-3-thione CID_68296 CHEMBL368700 CHEBI:50866 ZINC000001846561 WT2QF220RR SCHEMBL362931 S=c1ccss1 S=cccss5 InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H LZENMJMJWQSSNJ-UHFFFAOYSA-N CC1CCCC1 SC1CCSS1 S=c1ccss1 c=S;cssc IMPPAT3_PHYID004869 CID_90472498 (2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid ascorbalamic acid CID_90472498 OC1COC(C1O)(O)C1(O)C[C@H](NC1=O)C(=O)O OCCOCC5O))O)CO)C[C@H]NC5=O)))C=O)O InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/t3-,4?,5?,8?,9?/m0/s1 FLVJBXHFHKVHJN-NRVMPZMMSA-N CC1CCCC1C1CCCC1 OC1NCCC1C1CCCO1 O=C1NCCC1C1CCCO1 CO;COC(C)(O)C;CC(=O)NC;CC(=O)O IMPPAT3_PHYID004870 CID_5280406 1-O-Sinapoyl-beta-D-glucose 1-o-sinapoyl-beta-d-glucose|beta-d-glucopyranosyl ester-(e)-sinapic acid|trans-sinapic acid glucoside CID_5280406 CHEBI:16546 ZINC000004095571 SCHEMBL546910 OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/cccOC))ccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 XRKBRPFTFKKHEF-DGDBGZAXSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCCCO1 CO;c/C=C/C(=O)O[C@@H](C)OC;cOC;cO IMPPAT3_PHYID004871 CID_6537200 4-Methylthiobutyl glucosinolate glucoerucin CID_6537200 CHEBI:79325 ZINC000004097563 SCHEMBL887089 CSCCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSCCCC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 GKUMMDFLKGFCKH-AHMUMSBHSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CSC;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID004872 CID_9548633 Glucoraphanin(1-) glucoraphanin CID_9548633 OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N/OS=O)=O)[O-]))))/CCCCS=O)C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 GMMLNKINDDUDCF-RFOBZYEESA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C(=N\OS(=O)(=O)[O-])S[C@@H](C)OC;CS(C)=O IMPPAT3_PHYID004873 CID_10455 Iberin iberin CID_10455 CHEMBL4067519 CHEBI:89494 RZ680L4LP3 SCHEMBL691776 MolPort-033-481-681 S=C=NCCCS(=O)C S=C=NCCCS=O)C InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 LELAOEBVZLPXAZ-UHFFFAOYSA-N CN=C=S;CS(C)=O IMPPAT3_PHYID004874 CID_10256 Indole-3-carboxaldehyde 3-formylindole|indole-3-carboxaldehyde|3-formylindole CID_10256 CHEMBL147741 CHEBI:28238 ZINC000000087959 7FN04C32UO SCHEMBL56373 MolPort-000-139-987 O=Cc1c[nH]c2c1cccc2 O=Ccc[nH]cc5cccc6 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC=O;c[nH]c IMPPAT3_PHYID004875 CID_5350 Sulforaphane sulforaphan|sulforaphane|Sulforaphan CID_5350 CHEMBL48802 CHEBI:47807 41684WL1GL SCHEMBL105202 MolPort-003-850-350 S=C=NCCCCS(=O)C S=C=NCCCCS=O)C InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 SUVMJBTUFCVSAD-UHFFFAOYSA-N CN=C=S;CS(C)=O IMPPAT3_PHYID004876 CID_5281244 Lutein 5,6-epoxide lutein 5,6-epoxide|lutein epoxide|taraxanthin|Lutein 5,6-epoxide|Lutein epoxide|lutein 5,6-epoxide CID_5281244 CHEBI:27448 ZINC000008221226 76V8XL7PHB SCHEMBL2347808 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))O)))C)))))\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1 DYUUPIKEWLHQGQ-FJOIUHRLSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1C=CCCC1 CC(/C=C/C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(C)O[C@]1(C)C;CO;CC(=CC)C IMPPAT3_PHYID004877 CID_79362 Octyl hydrogen phthalate monooctylphthalate CID_79362 CHEBI:132583 ZINC000001680016 9KSH93UAM4 SCHEMBL149076 CCCCCCCCOC(=O)c1ccccc1C(=O)O CCCCCCCCOC=O)cccccc6C=O)O InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18) PKIYFBICNICNGJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cC(=O)O IMPPAT3_PHYID004878 CID_8061 Valeronitrile butyl cyanide CID_8061 CHEMBL1503158 ZINC000002041071 X44H3R47D4 SCHEMBL28582 MolPort-001-783-811 CCCCC#N CCCCC#N InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 RFFFKMOABOFIDF-UHFFFAOYSA-N CC#N IMPPAT3_PHYID004879 CID_3712 Indole-3-carbinol indole-3-carbinol CID_3712 CHEMBL155625 CHEBI:24814 ZINC000000158743 C11E72455F SCHEMBL195520 MolPort-000-139-921 OCc1c[nH]c2c1cccc2 OCcc[nH]cc5cccc6 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 IVYPNXXAYMYVSP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CO;c[nH]c IMPPAT3_PHYID004880 CID_398554 1-Methoxyindole-3-carbaldehyde 1-methoxyindole-3-carbaldehyde CID_398554 CHEMBL1969780 CHEBI:173473 ZINC000001657745 SCHEMBL672377 O=Cc1cn(c2c1cccc2)OC O=Cccncc5cccc6))))))OC InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 NFGIENSPALNOON-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC=O;cn(OC)c IMPPAT3_PHYID004881 CID_138225 2-Methylbutyl isothiocyanate 2-methylbutyl isothiocyanate|2-methyl butyl isothiocyanate|2-methyl-butyl isothiocyanate CID_138225 SCHEMBL3123999 MolPort-000-146-985 CC(CC)CN=C=S CCCC))CN=C=S InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3 MKWQGOSIKKPMLW-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID004882 CID_145156 4-Hydroxybenzyl p-hydroxybenzyl CID_145156 SCHEMBL26575 [CH2]c1ccc(cc1)O [CH2]cccccc6))O InChI=1S/C7H7O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2 ZVEWFTICTSQBDM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID004883 CID_131752375 Gibberellin A86 Gibberellin GA86 CID_131752375 CHEBI:168503 OC(=O)C1C2C3(C4C51CC(C(=C)C5O)(O)C(C4)O)CCC(C2(C)C(=O)O3)O OC=O)CCCCC5CCC=C)C5O)))O)CC6)O))))))CCCC6C)C=O)O7)))O InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24) JMGSTZUVIHCAAA-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID004884 CID_15959353 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one isorhamnetin-3-o-.beta.-d-glucopyranoside|isorhamnetin-3-o-beta-d-glucopyranoside CID_15959353 OC[C@H]1C[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]C[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1 ACDZACLWASKTRT-VQGUZFFKSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCC1 O=c1c(OC2CCCCC2)c(-c2ccccc2)oc2ccccc12 CO;cOC;coc;c=O;cO IMPPAT3_PHYID004885 CID_3037463 Methoxybrassinin methoxybrassinin CID_3037463 CHEMBL2442575 CHEBI:6841 SCHEMBL20138481 CSC(=S)NCc1cn(c2c1cccc2)OC CSC=S)NCccncc5cccc6))))))OC InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) KFZBENSULWNJKD-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC(=S)SC;cn(OC)c IMPPAT3_PHYID004886 CID_15761 2-Phenylpropanenitrile 2-phenylpropionitrile CID_15761 SCHEMBL156029 MolPort-000-157-400 CC(c1ccccc1)C#N CCcccccc6))))))C#N InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3 NVAOLENBKNECGF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC#N IMPPAT3_PHYID004887 CID_11263766 4-Hydroxy-1H-indole-3-acetonitrile 4-hydroxy indolacetonitrile CID_11263766 CHEBI:173467 MolPort-028-749-423 N#CCc1c[nH]c2c1c(O)ccc2 N#CCcc[nH]cc5cO)ccc6 InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2 RWBSUCOEZMIDSA-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC#N;cO;c[nH]c IMPPAT3_PHYID004888 CID_26548 4-Hydroxybenzyl cyanide 4-hydroxyphenyl acetonitrile CID_26548 CHEBI:16667 ZINC000000164447 18Q5J224RM SCHEMBL448467 MolPort-000-145-903 N#CCc1ccc(cc1)O N#CCcccccc6))O InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 AYKYOOPFBCOXSL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC#N;cO IMPPAT3_PHYID004889 CID_155939 Hexanenitrile, 6-(methylthio)- 6-(methylthio)-hexanonitrile|6-methylthiohexanonitrile CID_155939 MolPort-046-767-460 CSCCCCCC#N CSCCCCCC#N InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3 ULSCBSNSXYDREI-UHFFFAOYSA-N CC#N;CSC IMPPAT3_PHYID004890 CID_15306 Pent-2-en-1-ol pent-2-en-1-ol CID_15306 CHEBI:145349 CCC=CCO CCC=CCO InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3 BTSIZIIPFNVMHF-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID004891 CID_13181 4-Penten-1-OL pent-4-en-1-ol CID_13181 ZINC000001632700 W0558TQC6F SCHEMBL30955 MolPort-001-780-262 OCCCC=C OCCCC=C InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2 LQAVWYMTUMSFBE-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID004892 CID_543258 2-Methyl-5-hexenenitrile 2-methyl 5-hexenenitrile CID_543258 SCHEMBL3112305 MolPort-022-364-557 CC(C#N)CCC=C CCC#N))CCC=C InChI=1S/C7H11N/c1-3-4-5-7(2)6-8/h3,7H,1,4-5H2,2H3 WSLQODBTEPJISE-UHFFFAOYSA-N CC#N;C=CC IMPPAT3_PHYID004893 CID_5355130 Octinoxate 2-ethylhexyl 4-methoxycinnamate CID_5355130 CHEMBL1200608 CHEBI:88667 4Y5P7MUD51 SCHEMBL15609 MolPort-001-768-875 CCCCC(COC(=O)/C=C/c1ccc(cc1)OC)CC CCCCCCOC=O)/C=C/cccccc6))OC)))))))))))CC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ YBGZDTIWKVFICR-JLHYYAGUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC IMPPAT3_PHYID004894 CID_148822 Thiiranebutanenitrile 1-cyano-45-epithiopentane|nitrile thiiranebutanoic acid CID_148822 N#CCCCC1CS1 N#CCCCCCS3 InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 GWYOVZVXBRVBBE-UHFFFAOYSA-N C1CC1 C1CS1 C1CS1 CC#N;CC1CS1 IMPPAT3_PHYID004895 CID_70315 1-Methylguanine 1-methylguanine CID_70315 CHEMBL2396855 CHEBI:21803 ZINC000012496101 1ATY0M8242 SCHEMBL20866 Cn1c(N)nc2c(c1=O)[nH]cn2 CncN)nccc6=O))[nH]cn5 InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) RFLVMTUMFYRZCB-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1NCNC2NCNC12 O=c1[nH]cnc2nc[nH]c12 cn(C)c;cN;cnc;c=O;c[nH]c IMPPAT3_PHYID004896 CID_57273 1-Nitrosoindole-3-acetonitrile 1-nitrosoindole-3-acetonitrile CID_57273 0S8432KS6R N#CCc1cn(c2c1cccc2)N=O N#CCccncc5cccc6))))))N=O InChI=1S/C10H7N3O/c11-6-5-8-7-13(12-14)10-4-2-1-3-9(8)10/h1-4,7H,5H2 UOOUHGJOQYHONI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC#N;cn(N=O)c IMPPAT3_PHYID004897 CID_3028066 3-Diazotyramine hydrochloride 3-diazotyramine CID_3028066 NCCc1ccc(c(c1)[N+]#N)[O-].Cl NCCcccccc6)[N+]#N)))[O-].Cl InChI=1S/C8H9N3O.ClH/c9-4-3-6-1-2-8(12)7(5-6)11-10;/h1-2,5H,3-4,9H2;1H IKBSGRILSGXEFM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;c[N+]#N;c[O-];Cl IMPPAT3_PHYID004898 CID_138363 4-Methoxyindole 4-methoxyindole CID_138363 CHEMBL2018155 ZINC000000407091 SCHEMBL321761 MolPort-000-139-468 COc1cccc2c1cc[nH]2 COcccccc6cc[nH]5 InChI=1S/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H3 LUNOXNMCFPFPMO-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cOC;c[nH]c IMPPAT3_PHYID004899 CID_119406 2-(4-methoxy-1H-indol-3-yl)acetonitrile 4-methoxyindole-3-acetonitrile CID_119406 CHEMBL2063293 ZINC000006019199 SCHEMBL2725123 MolPort-006-826-420 N#CCc1c[nH]c2c1c(OC)ccc2 N#CCcc[nH]cc5cOC))ccc6 InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 DHOVDDVYXBMXDM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC#N;cOC;c[nH]c IMPPAT3_PHYID004900 CID_146229 4-methoxy-1H-indole-3-carbaldehyde 4-methoxyindole-3-aldehyde CID_146229 ZINC000002521479 SCHEMBL1337138 MolPort-003-983-285 COc1cccc2c1c(C=O)c[nH]2 COcccccc6cC=O))c[nH]5 InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 GDVCEQRAPMIJBG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cOC;cC=O;c[nH]c IMPPAT3_PHYID004901 CID_10332932 Dehydro-4-methoxycyclobrassinin 5-methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole,9cis CID_10332932 CHEBI:169362 ZINC000014589709 COc1cccc2c1c1-c(n2)sc(nc1)SC COcccccc6c-cn5)scnc6))SC InChI=1S/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3 JDYSKRAQSOYTDY-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1SCNCC12 c1ccc2c3cncsc-3nc2c1 cOC;cnc;csc;cSC IMPPAT3_PHYID004902 CID_14900 Glyceryl palmitate glycerol monopalmitate|monopalmitin|palmitic acid alpha-monoglyceride|Monopalmitin|palmitic acid-α-monoglyceride CID_14900 CHEMBL1078140 CHEBI:75811 U9H9OM3S75 SCHEMBL74863 MolPort-001-785-559 CCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCC=O)OCCCO))O InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 QHZLMUACJMDIAE-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID004903 CID_441832 Pollinastanol pollinastanol|Pollinastanol CID_441832 CHEMBL225858 CHEBI:8286 ZINC000004097820 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6)O)))))))))))))C)))))C)))))C InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1 HXQRIQXPGMPSRW-WVVGHYSUSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO IMPPAT3_PHYID004904 CID_1102 Spermidine spermidine|Spermidine CID_1102 CHEMBL19612 CHEBI:16610 ZINC000001532612 U87FK77H25 SCHEMBL15618 MolPort-001-761-230 NCCCNCCCCN NCCCNCCCCN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID004905 CID_5281810 Tectoridin tectorigenin-7-o-glucoside|tectoridin|Tectoridin|shekanin CID_5281810 CHEMBL520214 CHEBI:9428 ZINC000004098747 968X515NZH SCHEMBL241734 MolPort-020-005-736 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 CNOURESJATUGPN-UDEBZQQRSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID004906 CID_5281811 Tectorigenin tectorigenin|Tectorigenin CID_5281811 CHEMBL242740 CHEBI:9429 ZINC000000899915 855130H9CO SCHEMBL351641 MolPort-003-665-854 COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O COccO)cccc6O))c=O)cco6))cccccc6))O InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 OBBCRPUNCUPUOS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID004907 CID_161671 Withanolide D withanolide|Withanolide|4β,20αf-dihydroxy-1-oxo-5β,6β-epoxy-20r,22r-witha-2,24-dienolide (witha- nolide d)|withanolide d|Withanolide D|withanolides d CID_161671 CHEMBL4288984 CHEBI:10041 ZINC000008234190 SCHEMBL2231859 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 SASUFNRGCZMRFD-JCUIILOWSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID004908 CID_75729 Tutin tutin CID_75729 CHEMBL297057 CHEBI:9783 ZINC000004098201 B69P754702 SCHEMBL290472 O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)C(=C)C O=CO[C@@H][C@H][C@H]5[C@]O)[C@H]O[C@H]3[C@@][C@@]6[C@@H]%10O))C))CO3))))))))C=C)C InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 CCAZWUJBLXKBAY-ULZPOIKGSA-N CC1CC2CC1C1C3CC3C3(CC3)C1C2 OC1OC2CC1C1C3OC3C3(CO3)C1C2 O=C1OC2CC1C1C3OC3C3(CO3)C1C2 COC(=O)C;CO;C1O[C@]12CC[C@H]1O[C@H]12;C=C(C)C IMPPAT3_PHYID004909 CID_9576416 Neoglucobrassicin 1-methoxy-3-indolylmethyl-glucosinolate (neoglucobrassicin)|neoglucobrassicin|Neoglucobrassicin CID_9576416 ZINC000013550565 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/Cccncc5cccc6))))))OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1 PKKMITFKYRCCOL-JMZFCNQTSA-N CC(CC1CCCCC1)CC1CCC2CCCCC21 NC(CC1CNC2CCCCC12)SC1CCCCO1 N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;cn(OC)c IMPPAT3_PHYID004910 CID_428373 Destruxin B destruxin b CID_428373 CHEMBL1736621 SCHEMBL22163465 MolPort-005-944-193 CCC(C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(N(C(=O)C(N(C1=O)C)C(C)C)C)C)C CCCCNC=O)CCCCN5C=O)CCCC)C)))OC=O)CCNC=O)CNC=O)CNC%22=O))C))CC)C))))C))C))))))))))))))))))C InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38) GNBHVMBELHWUIF-UHFFFAOYSA-N CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1 OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1 O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1 CC(=O)N(C)C;CNC(=O)C;COC(=O)C IMPPAT3_PHYID004911 CID_163819 (3R,10S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone homodestruxin b CID_163819 CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](N(C(=O)C(N(C1=O)C)[C@H](CC)C)C)C)C CC[C@@H][C@@H]NC=O)[C@@H]CCCN5C=O)[C@@H]CCC)C)))OC=O)CCNC=O)[C@@H]NC=O)CNC%22=O))C))[C@H]CC))C))))C))C))))))))))))))))))C InChI=1S/C31H53N5O7/c1-10-19(5)25-30(41)35(9)26(20(6)11-2)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(3)4)29(40)36-16-12-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t19-,20-,21-,22-,23+,25-,26?/m0/s1 WWALEZSSEHJILM-GNUKRQLOSA-N CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1 OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1 O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1 CN(C)C(=O)C;CNC(=O)C;CC(=O)OC;CC(=O)N(C)C IMPPAT3_PHYID004912 CHEMSPIDER_35031650 Calmodulin Calmodulin|calmodulin|calmodulin NCCCC[C@@H](C(=N)O)N=CO NCCCC[C@@H]C=N)O))N=CO InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1 DKPYGQKMNSGPGT-LURJTMIESA-N CN;CC(=N)O;CN=CO IMPPAT3_PHYID004913 CID_5282595 Ceroplastic acid pentatriacontanoic acid|Pentatriacontanoic acid CID_5282595 CHEBI:165440 SCHEMBL336639 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C35H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35(36)37/h2-34H2,1H3,(H,36,37) HVUCKZJUWZBJDP-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID004914 CID_636285 Pentacontanoic acid pentacontanoic acid CID_636285 SCHEMBL8773682 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C50H100O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50(51)52/h2-49H2,1H3,(H,51,52) OTSHGGQLJNACDK-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID004915 CID_14589226 24,24-Dimethyllanosta-9(11),25-dien-3-one 24,24-dimethyllanosta-9(11),25-dien-3-one CID_14589226 CHEMBL2059286 ZINC000034326993 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC(C(=C)C)(C)C C[C@@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))C)C InChI=1S/C32H52O/c1-21(2)28(4,5)17-13-22(3)23-14-19-32(10)25-11-12-26-29(6,7)27(33)16-18-30(26,8)24(25)15-20-31(23,32)9/h15,22-23,25-26H,1,11-14,16-20H2,2-10H3/t22-,23-,25-,26+,30-,31-,32+/m1/s1 XLPUJQBSABTDNL-FATXZUKSSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=CCC4CCCC4C3CCC2C1 CC=C(C)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID004916 CID_6438825 Broussochalcone A broussochalcone a CID_6438825 CHEMBL115452 8991DSI89V SCHEMBL431919 CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)O)O)c(cc1O)O)C CC=CCcccC=O)/C=C/cccccc6)O))O))))))))ccc6O)))O)))))))C InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+ FEALTYYKRMRXTG-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;c/C=C/C(c)=O;cO IMPPAT3_PHYID004917 CID_6450879 Bavachalcone bavachalcone|broussochalcone b|bavachalcone CID_6450879 CHEMBL464428 ZINC000005854640 SCHEMBL1576619 MolPort-006-668-477 CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C CC=CCcccC=O)/C=C/cccccc6))O))))))))ccc6O)))O)))))))C InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+ BLZGPHNVMRXDCB-UXBLZVDNSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;c/C=C/C(c)=O;cO IMPPAT3_PHYID004918 CID_21676157 Broussoflavonol A broussoflavonol a CID_21676157 ZINC000013379919 COc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccccc6)O))O InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3 TZNGSVFGJAHTSV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 cO;cOC;coc;c=O;CC=C(C)C;cC=CC IMPPAT3_PHYID004919 CID_480828 Broussoflavonol B broussoflavonol b CID_480828 CHEMBL4466409 ZINC000014727561 MolPort-039-338-553 COc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6CC=CC)C)))))O))CC=CC)C)))))))))cccccc6)O))O InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3 WKVKAWWZXXTJEH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID004920 CID_5481967 Broussoflavonol C broussoflavonol c CID_5481967 ZINC000013379920 C=CC(c1c(O)cc(c2c1oc(c1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O)c(c2=O)O)O)(C)C C=CCccO)cccc6occccO)ccc6CC=CC)C)))))CC=CC)C)))))O)))))cc6=O))O))))))O)))))C)C InChI=1S/C30H34O7/c1-8-30(6,7)24-21(32)14-20(31)23-26(35)27(36)28(37-29(23)24)19-13-22(33)25(34)18(12-10-16(4)5)17(19)11-9-15(2)3/h8-10,13-14,31-34,36H,1,11-12H2,2-7H3 HHTKCKAMIUFCSO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 c=O;cO;C=CC;coc;CC=C(C)C IMPPAT3_PHYID004921 CID_14542432 Broussoflavonol D broussoflavonol d CID_14542432 ZINC000013379921 C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1CC=C(C)C)C=CC(O3)(C)C)c(c2=O)O)O)(C)C C=CCccO)cccc6occccO)ccc6CC=CC)C)))))C=CCO6)C)C)))))))))cc6=O))O))))))O)))))C)C InChI=1S/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3 FAVGADQXPDBFQP-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCCCC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12 c=O;cO;C=CC;coc;CC=C(C)C;cC=CC;cOC IMPPAT3_PHYID004922 CID_442414 Kazinol A kazinol|kazinol a CID_442414 CHEMBL465167 CHEBI:6118 ZINC000004098326 SCHEMBL4743876 MolPort-005-945-730 CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C CC=CCcccccc6O))O))CC=CC)C))))))[C@@H]CCccO6)cccc6))O))))))))))))C InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1 QXHVECWDOBLWPW-QFIPXVFZSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 CC=C(C)C;cO;cOC IMPPAT3_PHYID004923 CID_480869 Kazinol B kazinol b CID_480869 CHEMBL465371 ZINC000005854490 SCHEMBL3692685 MolPort-005-945-731 CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C CC=CCcccccc6O))OCC=C6))C)C))))))[C@@H]CCccO6)cccc6))O))))))))))))C InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1 QSCBHDIGHKHWKC-NRFANRHFSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1COC2CCC(C3CCC4CCCCC4O3)CC2C1 C1=Cc2cc(C3CCc4ccccc4O3)ccc2OC1 CC=C(C)C;cO;cOC;cC=CC IMPPAT3_PHYID004924 CID_158280 7,4'-Dihydroxyflavan Flavan,4',7-dihydroxy|4',7-dihydroxyflavan|4',7-dihydroxyflavone CID_158280 CHEMBL463168 CHEBI:2246 SCHEMBL6822846 Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O Occcccc6))[C@@H]CCccO6)cccc6))O InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1 YXMLGIGHGPSEKA-AWEZNQCLSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC IMPPAT3_PHYID004925 CID_42607669 4'-O-Methyldavidioside 4-o-methyldavidioside CID_42607669 OCC1OC(Oc2cc(OC)ccc2C(=O)CCc2ccc(cc2)O)C(C(C1O)O)O OCCOCOcccOC))ccc6C=O)CCcccccc6))O)))))))))))))))CCC6O))O))O InChI=1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3 ZZYCSCHEPKHDHN-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1 CO;cOC(C)OC;cOC;cC(C)=O;cO IMPPAT3_PHYID004926 CID_442277 Broussin 7-hydroxy-4'-methoxyflavan CID_442277 CHEMBL253563 CHEBI:3185 COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O COcccccc6))[C@@H]CCccO6)cccc6))O InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 JTPMXGZHRQYFTB-HNNXBMFYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cOC;cO IMPPAT3_PHYID004927 CID_442289 Broussonin C broussonin c CID_442289 CHEMBL468906 CHEBI:3186 ZINC000000898642 SCHEMBL23268429 MolPort-039-052-705 CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C CC=CCcccCCCcccccc6O)))O))))))))ccc6O)))))))))C InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3 CMOZGCJOTGLPKO-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 c1ccc(CCCc2ccccc2)cc1 CC=C(C)C;cO IMPPAT3_PHYID004928 CID_15298907 Broussoaurone A broussoaurone a CID_15298907 CHEMBL463019 ZINC000014819131 CC(=CCc1cc2c(cc1O)O/C(=C\c1ccc(c(c1)O)O)/C2=O)C CC=CCcccccc6O)))O/C=C\cccccc6)O))O))))))/C5=O))))))))))C InChI=1S/C20H18O5/c1-11(2)3-5-13-9-14-18(10-16(13)22)25-19(20(14)24)8-12-4-6-15(21)17(23)7-12/h3-4,6-10,21-23H,5H2,1-2H3/b19-8- NYCBUBKYUALZIH-UWVJOHFNSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 CC=C(C)C;cO;c/C=C1\OccC1=O IMPPAT3_PHYID004929 CID_44257178 Broussoflavan A broussoflavan a CID_44257178 CHEMBL466162 CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C CC=CCcccccc6O))OCCC6O))O))C)C))))))[C@@H]CCccO6)cccc6))O))))))))))))C InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1 YJRPYTOREHMPPM-HRRASNIPSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1COC2CCC(C3CCC4CCCCC4O3)CC2C1 c1ccc2c(c1)CCC(c1ccc3c(c1)CCCO3)O2 CC=C(C)C;cO;cOC;CO IMPPAT3_PHYID004930 CID_641375 demethylmoracin I demethylmoracin i CID_641375 CHEMBL458188 ZINC000014610049 SCHEMBL6818913 CC(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)C CC=CCccO)cccc6coccc5)cccc6)O))))))))))O)))))))C InChI=1S/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H3 KDDIWXQFRQYXCG-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 CC=C(C)C;cO;coc IMPPAT3_PHYID004931 CID_102004667 (1R,2R,5E,9Z)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol incensole CID_102004667 C/C/1=C/CC2(CC[C@](O2)(C)[C@@H](CC/C(=C/CC1)/C)O)C(C)C C/C=C/CCCC[C@]O5)C)[C@@H]CC/C=C/CC\%14)))/C))))O)))))CC)C InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11-/t18-,19-,20?/m1/s1 SSBZLMMXFQMHDP-AWBFOCMTSA-N C1CCCCCC2CCC(CCCC1)C2 C1CCCCCC2CCC(CCCC1)O2 C1=CCCCC2CCC(CC=CCC1)O2 C/C=C(/C)C;COC;C/C=C(\C)C;CO IMPPAT3_PHYID004932 CID_10143276 isogemichalcone C isogemichalcone c CID_10143276 CHEMBL463638 ZINC000044387426 COc1cc(/C=C/C(=O)OC/C(=C/Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O COccc/C=C/C=O)OC/C=C/CccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))/C)))))))ccc6O InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+ OFKHJNZDWNKYOY-MNYVGDBSSA-N CC(CCCCCC1CCCC(C(C)CCC2CCCCC2)C1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCCC1CCCC(C(O)CCC2CCCCC2)C1 O=C(C=Cc1ccccc1)OCC=CCc1cccc(C(=O)C=Cc2ccccc2)c1 cO;cOC;c/C=C/C(=O)OC;C/C=C(/C)C;c/C=C/C(c)=O IMPPAT3_PHYID004933 CID_5318585 Isolicoflavonol isolicoflavonol CID_5318585 CHEMBL457679 CHEBI:175544 ZINC000013130924 SCHEMBL5614138 MolPort-039-052-689 CC(=CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)C CC=CCcccccc6O))))cocccO)ccc6c=O)c%10O))))O)))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 PGCKDCPTJAQQSQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID004934 CID_5315126 Uralenol uralenol CID_5315126 CHEMBL113833 CHEBI:175758 SCHEMBL1170912 CC(=CCc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O)C CC=CCcccccc6O))O)))cocccO)ccc6c=O)c%10O))))O)))))))))))))C InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3 WOMWVGHYSNATOB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID004935 CID_160006 Bruceine A bruceine a|brucein a CID_160006 CHEMBL250451 ZINC000028969955 SCHEMBL5928607 MolPort-046-417-452 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)CCC)C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 LPZSTPCYWWRQFU-VILODJCFSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CC(=O)C(O)=C(C)C;COC(C)=O;COC;CC(=O)OC;COC(=O)C;CO IMPPAT3_PHYID004936 CID_161496 Bruceine B bruceine b|brucein b CID_161496 CHEMBL140809 CHEBI:3190 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C)))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 YDWODLQEUPYKGJ-LZFWDZGBSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;CC(=O)C(O)=C(C)C;COC;CC(=O)OC;COC(=O)C;CO IMPPAT3_PHYID004937 CID_44584512 methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate bruceine c|brucein c CID_44584512 CHEMBL455759 ZINC000101545148 COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(O)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/CO)C)C))\C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28+/m0/s1 KCVFVYXSNLKEHU-MBKFLBLHSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;C/C(C)=C/C(=O)OC;CO;COC(=O)C;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004938 CID_122784 Bruceine D brucein d|bruceine d CID_122784 CHEMBL477693 ZINC000101188301 CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@@]3(OC4)C)O)O)O)C)O CC=CC=O)[C@H][C@][C@H]6C[C@H]OC=O)[C@@H][C@@][C@@]6[C@@H]%10[C@@H]O)[C@@H][C@@]6OC7))C))O)))))O))O)))))))C))O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1 JBDMZGKDLMGOFR-DFEKUIMESA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CC(=CC(=O)C)C;COC(=O)C;CO;COC IMPPAT3_PHYID004939 CID_102059835 Bruceine G bruceine g CID_102059835 ZINC000255200949 O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@H]4[C@@]1([C@@H]([C@@H]2O)OC(=O)[C@@H]4O)CO3)C O=CC=CC)[C@H][C@@]C6)C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H][C@@H]%10O))OC=O)[C@@H]6O)))))CO5))))C InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14+,15+,16-,18+,19+,20-/m1/s1 BTMQZYLHKCMAJQ-FMSQRDJMSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CC(=O)C=C(C)C;CO;COC(=O)C;COC IMPPAT3_PHYID004940 CID_12302104 Brusatol brusatol CID_12302104 CHEMBL450464 ZINC000100062210 COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1 ZZZYHIMVKOHVIH-MWFXHRFLSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;CC(C)=CC(=O)OC;COC(=O)C;CO;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004941 CID_122785 Brucein E bruceine e|brucein e CID_122785 O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@]3([C@]4([C@@]1([C@@H](C2)OC(=O)[C@@H]4O)CO3)O)C O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1 ZBXITHPYBBXZRG-ZOKABGNJSA-N CC1CC2CC3CCCCC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CCCCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CCC=CC5CC(O1)C24CO3 CO;CC(=CC)C;COC(=O)C;COC IMPPAT3_PHYID004942 CID_441789 Bruceoside A bruceoside a CID_441789 CHEMBL504960 CHEBI:3192 ZINC000085645631 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)C=CC)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1 AKSGLPBROCFVSE-TUHDNREHSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;CC(C)=CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004943 CID_3084828 Bruceantarin bruceantarin CID_3084828 ZINC000070451010 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)c2ccccc2)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)cccccc6))))))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 TUKVWIYSWDDKKX-QQHLYMAWSA-N CC1CCC2CC3CC(C)C(CC(C)C4CCCCC4)C4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C1)C34CO5 COC(C)=O;CC(=O)C(O)=C(C)C;COC;cC(=O)OC;COC(=O)C;CO IMPPAT3_PHYID004944 CID_5281304 Bruceantin bruceantin CID_5281304 CHEMBL509895 CHEBI:3188 ZINC000030726685 S3NW88DI4T SCHEMBL16742407 MolPort-042-652-680 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/CC)C))\C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 IRQXZTBHNKVIRL-GOTQHHPNSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;C/C(C)=C/C(=O)OC;COC(=O)C;CO;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004945 CID_5281305 Bruceantinol bruceantinol CID_5281305 CHEBI:3189 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/COC=O)C)))C)C))\C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1 SREUSBYRKOPNJK-AJPRWBMOSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;C/C(C)=C/C(=O)OC;COC(=O)C;CO;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004946 CID_101600137 Bruceene bruceene CID_101600137 ZINC000070457366 O=C1O[C@@H]2C[C@H]3C(=C)C=C[C@H]([C@@]3([C@@H]3[C@@]42[C@]([C@H]1O)(O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O O=CO[C@@H]C[C@H]C=C)C=C[C@H][C@@]6[C@@H][C@]%10[C@][C@H]%14O))O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3/t9-,10+,11+,12+,13+,14-,15-,17+,18+,19+,20+/m0/s1 XOCAUHIMAORHTN-AIGRQIEHSA-N CC1CC2CC3C(C)CCCC3C3CCC4CCC23C4C1 CC1CCCC2C1CC1OC(O)CC3C4CCC2C13CO4 C=C1C=CCC2C1CC1OC(=O)CC3C4CCC2C13CO4 COC(=O)C;C=C(C)C=CC;CO;COC IMPPAT3_PHYID004947 CID_99531 Bruceolide bruceolide CID_99531 CHEMBL140588 CHEBI:65529 ZINC000027522274 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]O)C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1 YLWQKYSDNGHLAO-PWRINDRCSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;CO;COC(=O)C;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004948 CID_72953 Bruceoside B bruceoside b CID_72953 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)C[C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C=CC)C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1 JMEAKUYWADWLJX-NTTKDRKVSA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;COC(=O)C;CC(C)=CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004949 CID_44584513 Dehydrobruceine A dehydrobruceine a CID_44584513 CHEMBL473259 ZINC000101606348 COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C COC=O)[C@@]OC[C@@][C@H]5[C@@H]OC=O)CCC)C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))O)))C InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10,14,17-21,27,30-31H,6-7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26-/m1/s1 RHISAUJYNIABND-ADYUVLBCSA-N CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4 OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4 O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4 COC(C)=O;COC;CC(=O)OC;COC(=O)C;CC1=C(C)C(=O)C(O)=CC1;CO IMPPAT3_PHYID004950 CID_101967133 Dehydrobruceine B dehydrobruceine b|Dehydrobruceine B CID_101967133 ZINC000059589354 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C)))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))O)))C InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1 JXTROYJRNXSSKW-XUVISEOFSA-N CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4 OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4 O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4 COC(C)=O;COC;CC(=O)OC;COC(=O)C;CC1=C(C)C(=O)C(O)=CC1;CO IMPPAT3_PHYID004951 CID_193076 Macedonic acid macedonic acid|Macedonic acid CID_193076 ZINC000031538956 OC(=O)[C@@]1(C)CC2=C3C=C[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O OC=O)[C@@]C)CC=CC=C[C@H][C@@][C@]6C)CC[C@]%10C[C@H]%14O)))C)))))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1 QWQDOXKORDLUFG-JKBYBQJKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CC(=O)O;CO;CC(=C(C)C=CC)C IMPPAT3_PHYID004952 CID_5497163 Triolein triolein|Triolein|triolein (26.3%) CID_5497163 CHEMBL4297656 CHEBI:53753 ZINC000085545180 O05EC62663 SCHEMBL23730 MolPort-003-939-761 CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\CCCCCCCC))))))))))))))))))))COC=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- PHYFQTYBJUILEZ-IUPFWZBJSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID004953 CID_73432 Yatansin yatansin|Yatansin CID_73432 CHEMBL459546 CHEBI:3197 ZINC000030726694 SCHEMBL1276480 MolPort-027-947-861 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 ZZZYHIMVKOHVIH-VILODJCFSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;CC(C)=CC(=O)OC;COC(=O)C;CO;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004954 CID_101659156 methyl (1R,2S,3R,6R,13R,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate dehydrobruceantinol CID_101659156 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4CC2=C(C(=O)C=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)C COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/COC=O)C)))C)C))\C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))))C InChI=1S/C30H36O12/c1-13(27(4,5)42-15(3)31)10-19(33)41-21-23-29-12-39-30(23,26(37)38-7)24(35)20(34)22(29)28(6)9-8-17(32)14(2)16(28)11-18(29)40-25(21)36/h8-10,18,20-24,34-35H,11-12H2,1-7H3/b13-10+/t18-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1 WLJSEHYSSBQUMT-HEPJHHOPSA-N CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4 OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4 O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4 COC(C)=O;COC;C/C(C)=C/C(=O)OC;COC(=O)C;CC1=C(C)C(=O)C=CC1;CO IMPPAT3_PHYID004955 CID_59087297 Dehydrobrusatol dehydrobrusatol|Dehydrobrusatol CID_59087297 CHEMBL2037040 ZINC000084653109 COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))O)))C InChI=1S/C26H30O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,8,14,17-21,27,30-31H,7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1 FVPJJJBZBYEPPP-IRPUDBTHSA-N CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4 OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4 O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4 COC(C)=O;COC;CC(C)=CC(=O)OC;COC(=O)C;CC1=C(C)C(=O)C(O)=CC1;CO IMPPAT3_PHYID004956 CID_72956 Yadanzioside A yadanzioside a|Yadanzioside A CID_72956 CHEMBL2367704 ZINC000169297439 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@@][C@@H]6[C@H]C=O)O%10))OC=O)CCC)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1 QDQJWSSPAMZRIA-AIWMZPBQSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004957 CID_72952 Yadanzioside B yadanzioside b CID_72952 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@]([C@@H](C2=O)O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@][C@@H]C6=O))O))C)[C@H][C@@H]O)[C@H]O)C[C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)CCC)C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O17/c1-10(2)6-15(34)48-22-24-31-9-45-32(24,29(43)44-5)26(41)20(39)23(31)30(4)12(7-14(31)47-27(22)42)11(3)21(19(38)25(30)40)49-28-18(37)17(36)16(35)13(8-33)46-28/h10,12-14,16-18,20,22-26,28,33,35-37,39-41H,6-9H2,1-5H3/t12-,13+,14+,16+,17-,18+,20+,22+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1 ZIFQTRDEOHDYPY-XXVZPOSHSA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=C(O[C@@H](C)OC)C(=O)C)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004958 CID_101659158 methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate yadanzioside c CID_101659158 ZINC000085542179 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)/C=C/CO)C)C))\C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3/b12-7+/t13-,14-,16+,17+,20+,21-,22+,23+,24+,25+,26+,27-,29+,32-,33+,34-/m0/s1 HOEZNQMKHRGGTI-ZJNUUKDLSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004959 CHEMSPIDER_4884444 Yadanzioside D Yadanzioside D OC[C@H]1O[C@@H](O[C@H]2C=C(C)C3[C@@]([C@@H]2O)(C)C2C(O)C(O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC)C[C@@][C@@H]6O))C)CCO)CO)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C)))))))CO5))))C=O)OC)))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11?,12-,13+,14+,15+,16+,17+,18?,19+,20?,21+,22+,23?,25+,27-,28+,29-/m0/s1 IPVONKABOQLBGH-LCIYZYCJSA-N CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 CO;CO[C@@H](C)OC;CC(=CC)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004960 CID_101659160 methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate yadanzioside e CID_101659160 ZINC000085542189 OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C=CC)C)))))))))CO5))))C=O)OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1 IZUDZNKPPXKFJY-DXMXMRDXSA-N CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 CO;CO[C@@H](C)OC;CC(=CC)C;COC(=O)C;CC(C)=CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004961 CID_3000798 methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate yadanzioside f CID_3000798 ZINC000084596358 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)C)))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29-/m0/s1 BYBDRFPMKPUWDZ-NBVZOQEMSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004962 CID_101659161 methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate yadanzioside g CID_101659161 ZINC000085542204 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)/C=C/COC=O)C)))C)C))\C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1 YNYBTCKMNHXXGZ-CYIYFLOKSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC(C)=O;COC IMPPAT3_PHYID004963 CID_101659162 Yadanzioside H yadanzioside h|Yadanzioside H CID_101659162 ZINC000085645704 OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)CCC)C)))))))))CO5))))C=O)OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1 DYJYHQPMHVMJIS-DXMXMRDXSA-N CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 CO;CO[C@@H](C)OC;CC(=CC)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004964 CID_10484290 Yadanzioside I yadanzioside i|Yadanzioside I CID_10484290 CHEMBL506706 ZINC000169292103 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)[C@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C)))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29+/m0/s1 QVXFIBXCQCYPLP-WQZWDNGFSA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004965 CID_101659163 Yadanzioside J yadanzioside j|Yadanzioside J CID_101659163 ZINC000085542214 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)CCO)C)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32-/m0/s1 WVPARSYXLBZOEY-TUWGSULGSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004966 CID_14060346 Yadanzioside K yadanzioside k|Yadanzioside K CID_14060346 ZINC000255284577 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/COC=O)C)))C)C))\C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3/b13-8+/t16-,18+,19+,21+,22-,23+,24+,26+,27+,28+,29-,31-,34-,35+,36-/m0/s1 YJWLVGXIHBVPPC-WGINFWKESA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC(C)=O;COC IMPPAT3_PHYID004967 CID_10032831 Yadanzioside L yadanzioside l CID_10032831 CHEMBL2367702 ZINC000169297324 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)[C@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/CO)C)C))\C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34+/m0/s1 VQXORSYVERYBCU-VHHACQDSSA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004968 CID_21115200 Yadanzioside-M yadanzioside m CID_21115200 CHEMBL2368274 ZINC000085645716 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)cccccc6))))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1 QHFGKHHBXLUOJV-ROCAPRSOSA-N CC(CC1C(C)CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C41)C1CCCCC1 OC1CC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2CC1OC1CCCCO1)C34CO5 O=C1CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C=C1OC1CCCCO1)C34CO5 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;cC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004969 CID_101659164 methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate yadanzioside n CID_101659164 ZINC000085645719 OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/CC)C))\C)))))))))CO5))))C=O)OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15+,17-,18-,20-,21+,22-,23-,24-,25-,26-,28+,30-,32+,33-,34+/m1/s1 YSFALLIAQRJCQF-JTCMMNOTSA-N CC1CC2CC3CCC(CC4CCCCC4)C(C)C3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5C(CCC(OC6CCCCO6)C5O)CC(O1)C24CO3 O=C1CC2C3CCC4C5C(=O)C(OC6CCCCO6)=CCC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004970 CID_10417797 Yadanzioside O yadanzioside o|Yadanzioside O|yadanziosides o CID_10417797 ZINC000255219872 OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)/C=C/COC=O)C)))C)C))\CC))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(46)26(45)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-31(27)47)51-32-25(44)24(43)23(42)19(12-38)52-32/h9,11,14,17,19-20,23-30,32,38,42-46H,8,10,12-13H2,1-7H3/b16-9+/t14-,17-,19+,20+,23+,24-,25+,26+,27+,28+,29+,30-,32+,35-,36+,37-/m0/s1 INEPMPYUXFBNMS-HRXLEDENSA-N CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 CO;CC=C(O[C@@H](C)OC)C(=O)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC(C)=O;COC IMPPAT3_PHYID004971 CID_6474271 Bruceantinoside B yadanzioside p|Yadanzioside P|yadanziosides p CID_6474271 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)C[C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/CC)C))\C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18+,20+,21-,22+,23+,25+,26+,27+,28-,30-,32-,33+,34?/m0/s1 OWJYNFLAIMDDLT-ZDQNXFGCSA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;COC(=O)C;C/C(C)=C/C(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004972 CID_337601 11-Hydroxycanthin-6-one 11-hydroxycanthin-6-one CID_337601 CHEBI:165177 O=c1cccc2c1c1cc[nH]c3c1n2c(=O)cc3 O=cccccc6ccc[nH]cc6n9c=O)cc6 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H IZNXKZBIIFOWPU-UHFFFAOYSA-N CC1CCCC2C1C1CCCC3CCC(C)C2C31 OC1CCCC2C1C1CCNC3CCC(O)N2C31 O=c1cccc2c1c1cc[nH]c3ccc(=O)n2c31 c=O;c[nH]c;cn(c)c IMPPAT3_PHYID004973 CID_73122 Bruceoside C bruceoside c CID_73122 OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H]([C@@H]3OC(=O)C=C(C)C)OC(=O)C5)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)C[C@H][C@@]6[C@@H][C@@H]%10OC=O)C=CC)C))))))OC=O)C6))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32?/m1/s1 ASOOSZCOBHWYHJ-VRLQPTCESA-N CC1CC2CC3CC(CC4CCCCC4)C(C)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(O)C(OC6CCCCO6)CC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3 CO;CC(=O)C(O[C@@H](C)OC)=C(C)C;CC(C)=CC(=O)OC;CC(=O)OC;COC;COC(C)=O IMPPAT3_PHYID004974 CID_10149 Javanicin javanicin|Javanicin CID_10149 CHEMBL1224810 COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C)CC(=O)C COC=CC=O)ccC6=O))cO)ccc6O))C))CC=O)C InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3 UHPMCKVQTMMPCG-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=CC(=O)ccC1=O;cO;CC(C)=O IMPPAT3_PHYID004975 CID_21126551 Bruceine I bruceine i CID_21126551 CCOC(=O)[C@@]12OC[C@]34[C@H]2CC(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O CCOC=O)[C@]OC[C@@][C@H]5CC=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O InChI=1S/C22H28O9/c1-4-29-19(28)22-12-6-14(24)31-13-5-10-9(2)15(25)11(23)7-20(10,3)17(16(26)18(22)27)21(12,13)8-30-22/h10,12-13,16-18,25-27H,4-8H2,1-3H3/t10-,12+,13+,16+,17+,18-,20-,21+,22-/m0/s1 CMVMKMSNNMBUMZ-UTQVZMMYSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 COC(C)=O;COC;CC(=O)OC;CO;CC(=O)C(O)=C(C)C IMPPAT3_PHYID004976 CID_76307878 Yadanzigan yadanzigan|Yadanzigan CID_76307878 CHEMBL2228451 ZINC000169306216 OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@]5([C@@]2([C@@H](C3)OC(=O)[C@@H]5O)CO4)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1 GLBAPTKVDVXEGQ-DCGYBIAKSA-N CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 CO;CO[C@@H](C)OC;CC(=CC)C;COC(=O)C;COC IMPPAT3_PHYID004977 CID_65238 Pentagalloylglucose 1,2,3,4,6-penta-o-galloyl-beta-d-glucose|1,2,3,4,6-pentagalloylglucose|beta-penta-o-galloyl-d-glucose|pentagalloyl glucose|Glucose, 1,2,3,4,6-penta-O-galloyl|1,2,3,4,6-penta-o-galloyl-β-d-glucose CID_65238 CHEMBL382408 CHEBI:18082 ZINC000169292785 3UI3K8W93I SCHEMBL640108 MolPort-001-741-210 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 QJYNZEYHSMRWBK-NIKIMHBISA-N CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID004978 CID_10381709 Demethoxykanugin demethoxykanugin|desmethoxykanugin|demethoxykangin|Demethoxykanugin CID_10381709 CHEMBL2205108 CHEBI:174370 SCHEMBL13582763 COc1c(oc2c(c1=O)ccc(c2)OC)c1ccc2c(c1)OCO2 COccoccc6=O))cccc6)OC))))))))cccccc6)OCO5 InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 UBKPBGYXBIXFFC-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID004979 CID_8433 Dibenzoylmethane dibenzoylmethane CID_8433 CHEMBL371523 CHEBI:75417 ZINC000004530702 ANS7ME8OKC SCHEMBL39582 MolPort-001-759-976 O=C(c1ccccc1)CC(=O)c1ccccc1 O=Ccccccc6))))))CC=O)cccccc6 InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 NZZIMKJIVMHWJC-UHFFFAOYSA-N CC(CC(C)C1CCCCC1)C1CCCCC1 OC(CC(O)C1CCCCC1)C1CCCCC1 O=C(CC(=O)c1ccccc1)c1ccccc1 cC(C)=O IMPPAT3_PHYID004980 CID_627910 Ovalitenone glabra i|ovalitenone|Ovalitenone|glabra-i CID_627910 CHEBI:175301 ZINC000100773889 COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc2c(c1)OCO2 COcccccc6cco5)))))))C=O)CC=O)cccccc6)OCO5 InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3 SDJBCBKWKASUCJ-UHFFFAOYSA-N CC(CC(C)C1CCC2CCCC2C1)C1CCC2CCCC2C1 OC(CC(O)C1CCC2OCOC2C1)C1CCC2OCCC2C1 O=C(CC(=O)c1ccc2occc2c1)c1ccc2c(c1)OCO2 cOC;coc;cC(C)=O;c1cOCO1 IMPPAT3_PHYID004981 CID_3083586 Pongapin pongapin|Pongapin CID_3083586 CHEMBL577397 SCHEMBL17554011 COc1c(oc2c(c1=O)ccc1c2cco1)c1ccc2c(c1)OCO2 COccoccc6=O))cccc6cco5))))))))))cccccc6)OCO5 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 IGFBIJDAWSAJIF-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID004982 CID_173668 Benulin Lantabetulic acid|benulin CID_173668 ZINC000031490794 SCHEMBL2993096 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6CC[C@]OC6))C6C)C))O))))))))))))))C=O)O InChI=1S/C30H46O4/c1-18(2)19-9-12-28(24(31)32)14-13-26(5)20(23(19)28)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h19-23,33H,1,7-17H2,2-6H3,(H,31,32)/t19-,20+,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 KYHMRXXFJAZYRF-MSBRYPFUSA-N C1CC2CCC3C(CCC4C3CCC3CC5CCC34CC5)C2C1 C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1 C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1 CC(=O)O;C=C(C)C;CO[C@@](O)(C)C IMPPAT3_PHYID004983 CID_21669113 Semimoronic acid semimoronic acid|Semimoronic acid CID_21669113 OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@@]31CC[C@@](C2(C)C)(OC3)O)C OC=O)[C@@]CC[C@@][C@@H]C6=CCCC%10))C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@@]C6C)C))OC6))O)))))))))))))C InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h17,19,21-22,33H,7-16,18H2,1-6H3,(H,31,32)/t19-,21+,22+,26-,27-,28+,29-,30+/m1/s1 ILAJTNIQGKGJFB-XQVSGEKFSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C(CCC1)CCC1C2CCC2C1CCC1CC3CCC12CO3 CC(=O)O;CO[C@@](O)(C)C;CC=C(C)C IMPPAT3_PHYID004984 CID_237 Quinacrine atabrine CID_237 CHEMBL7568 CHEBI:8711 H0C805XYDE SCHEMBL19225 MolPort-001-739-072 CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC CCNCCCCNccccOC))ccc6ncc%10cccc6)Cl)))))))))))))))C)))))CC InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) GPKJTRJOBQGKQK-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2NC3CCCCC3CC2C1 c1ccc2nc3ccccc3cc2c1 CN(C)C;cNC;cOC;cnc;cCl IMPPAT3_PHYID004985 CID_5368956 (Z)-2,6-Dimethylocta-5,7-dien-4-one (Z)-tagetone|(Z)-Tagetone|cis-tagetone|(2)-tagetone|(Z)-Tagetone CID_5368956 07CYE528S2 SCHEMBL8812729 C=C/C(=C\C(=O)CC(C)C)/C C=C/C=C\C=O)CCC)C)))))/C InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7- RJXKHBTYHGBOKV-CLFYSBASSA-N C=C/C(C)=C\C(C)=O IMPPAT3_PHYID004986 CID_10030889 Bruceajavanin A bruceajavanin a CID_10030889 ZINC000070457482 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)(C)C=CC(=O)C2(C)C CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@]5C)CC9)))[C@@H]C[C@@H]O[C@@H]5OC=O)C)))))[C@@H]OC3C)C)))))))))))))C)C=CC=O)C6C)C InChI=1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1 ZTCBOAIWPIKLEJ-DAMXAWHRSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1 CC(=O)OC;CC(=O)C=CC;CC=C(C)C;CC(=O)O[C@H](C)OC;CC1(C)O[C@H]1C IMPPAT3_PHYID004987 CID_121513841 Bruceajavanin B bruceajavanin b CID_121513841 CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H]1OC1(C)C CO[C@@H]O[C@H]C[C@H]5[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))))[C@@H]OC3C)C InChI=1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1 OTQGYKHVZJRPCB-XOTPFMGDSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1 CO[C@@H](C)OC;CC1(C)O[C@H]1C;CC=C(C)C;CC(=O)OC;CC(=O)C=CC IMPPAT3_PHYID004988 CID_190940 Bruceolline B bruceacanthinoside CID_190940 ZINC000141224676 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4nccc5c4n(c3=O)c3ccccc53)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occcncccc6nc%10=O))cccccc96))))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28N2O12/c29-8-15-18(30)20(32)22(34)25(39-15)37-9-16-19(31)21(33)23(35)26(40-16)38-14-7-12-17-11(5-6-27-12)10-3-1-2-4-13(10)28(17)24(14)36/h1-7,15-16,18-23,25-26,29-35H,8-9H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 VNELTEBGMWTQED-NXEOTYAVSA-N CC1C(CC2CCCC(CCC3CCCCC3)C2)CC2CCCC3C4CCCCC4C1C23 OC1C(OC2CCCC(COC3CCCCO3)O2)CC2NCCC3C4CCCCC4N1C23 O=c1c(OC2CCCC(COC3CCCCO3)O2)cc2nccc3c4ccccc4n1c23 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cnc;cn(c)c;c=O IMPPAT3_PHYID004989 CID_10559369 O-acetyltropine acetyltropine|3alpha-acetoxytropane|3α-acetoxytropane CID_10559369 ZINC000003613279 CC(=O)OC1C[C@@H]2CC[C@H](C1)N2C CC=O)OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10? MDIDMOWWLBGYPG-ULKQDVFKSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CN(C)C;COC(C)=O IMPPAT3_PHYID004990 CID_101656891 [(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate 3alpha,6beta-ditigloyloxytropan-7beta-ol|3α,6β-ditigloyloxytropan-7β-ol|3α,6β-ditigloyloxytropan-7β-ol|3α,6β-ditigloyloxytropane7β-ol CID_101656891 ZINC000086049494 MolPort-039-338-396 C/C=C(/C(=O)O[C@H]1C[C@@H]2N([C@H](C1)[C@H]([C@H]2O)OC(=O)/C(=C/C)/C)C)\C C/C=C/C=O)O[C@H]C[C@@H]N[C@H]C6)[C@H][C@H]5O))OC=O)/C=C/C))/C))))))C)))))))\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1 FRQMNJFBOJQRAQ-KCRLEBACSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 C/C=C(\C)C(=O)OC;CN(C)C;CO IMPPAT3_PHYID004991 CID_442998 Brugine brugine CID_442998 CHEBI:3194 O=C([C@H]1SSCC1)OC1CC2CCC(C1)N2C O=C[C@H]SSCC5)))))OCCCCCCC7)N5C InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1 BOJOZZSCQUTEBY-QUBJWBRDSA-N CC(CC1CC2CCC(C2)C1)C1CCCC1 OC(OC1CC2CCC(C1)N2)C1CCSS1 O=C(OC1CC2CCC(C1)N2)C1CCSS1 COC(C)=O;CSSC;CN(C)C IMPPAT3_PHYID004992 CID_22295562 5alpha-Stigmasta-7,16-dien-3beta-ol Elasterol,25,26-dihydro|25,26-dihydroelasterol CID_22295562 ZINC000255286509 CC[C@@H](C(C)C)CC[C@H](C1=CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H]C=CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,19-23,26-27,30H,7-10,13-18H2,1-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1 YZASEYYDJZZZHQ-XXEZFEIISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2CCC3C(=CCC4CCCCC43)C2C1 CC=C(C)C;CO IMPPAT3_PHYID004993 CID_1198 Isocitric acid isocitric acid|isocitric-acid|Isocitric acid|isocitric CID_1198 CHEMBL539669 CHEBI:30887 9RW6G5D4MQ SCHEMBL8373 MolPort-004-964-128 OC(=O)CC(C(C(=O)O)O)C(=O)O OC=O)CCCC=O)O))O))C=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID004994 CID_21768173 Bersaldegenin 3-acetate bersaldegenin-3-acetate CID_21768173 CHEMBL519993 ZINC000040409409 O=C[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C O=C[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))OC=O)C InChI=1S/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1 BSHOWDODIUWLNU-LYKPKXNDSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 CC=O;CC(=O)OC;CO;c=O;coc IMPPAT3_PHYID004995 CID_5488801 Bryophyllin A bryophyllin a CID_5488801 CHEMBL521354 ZINC000008234198 O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C O=C[C@][C@H]C[C@H]C[C@]6CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))O[C@@]O8)O6)C InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1 BMRNQSAXDJQXEL-BGJAGFQLSA-N CC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(CC(C5)C23)C4)CC1 OC1CCC(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)CO1 O=c1ccc(C2CCC3C2CCC2C3CCC34CC5CC(OC(O5)O3)C24)co1 CC=O;C[C@](OC)(OC)OC;CO;c=O;coc IMPPAT3_PHYID004996 CID_12306152 18alpha-Oleanane 18alpha-oleanane|18α-oleanane CID_12306152 CC1(C)CC[C@]2([C@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C CCC)CC[C@][C@H]C6)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24-,27-,28+,29-,30-/m1/s1 VCNKUCWWHVTTBY-UFBHZMJMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 IMPPAT3_PHYID004997 CID_185472 24-Epiclerosterol 24-epiclerosterol CID_185472 ZINC000005925645 SCHEMBL24000 CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 GHGKPLPBPGYSOO-VJSFXXLFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID004998 CID_60077056 25-Methyl-5alpha-ergost-24(28)-en-3beta-ol 25-methyl-5alpha-ergost-24(28)-en-3beta-ol CID_60077056 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)(C)C)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=C)CC)C)C)))))C))))))C)))))))))C InChI=1S/C29H50O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h19,21-26,30H,2,8-18H2,1,3-7H3/t19-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1 XNBNKNDZXYQHBL-AMPBYXCMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID004999 CID_44575928 Bryophyllin B bryophyllin b CID_44575928 CHEMBL486882 ZINC000049877521 O[C@H]1C[C@@H](OC(=O)C)[C@]23[C@](C1)(O)CC[C@@H]1[C@@H]3[C@H](O[C@@H]2O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C O[C@H]C[C@@H]OC=O)C)))[C@@][C@]C6)O)CC[C@@H][C@@H]6[C@H]O[C@@H]9O)))C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-,25-,26+/m0/s1 IJJFGJIZGZSCBF-LMFPGIEDSA-N CC1CCC(C2CCC3C2CC2CCC45CCCCC4CCC3C25)CC1 OC1CCC(C2CCC3C2CC2OCC45CCCCC4CCC3C25)CO1 O=c1ccc(C2CCC3C2CC2OCC45CCCCC4CCC3C25)co1 CO;coc;CC(=O)OC;CO[C@H](O)C;c=O IMPPAT3_PHYID005000 CID_13983738 5,7,4'-Trihydroxy-3,8-dimethoxyflavone 3,8-dimethoxy-4',5,7-trihydroxyflavone|3,8-dimethoxy-4',5,7-trihydroxyflavone|herbacetin-3,8-dimethyl ether CID_13983738 ZINC000014779880 COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(cc1)O COccoccc6=O))cO)ccc6OC)))O)))))))cccccc6))O InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 QEXFTGWTWYZALN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID005001 CID_612 Lactic acid lactic acid|lactic-acid|2-hydroxypropanoic acid|dl-lactic acid CID_612 CHEMBL1200559 CHEBI:78320 3B8D35Y7S4 SCHEMBL999 MolPort-001-788-303 OC(=O)C(O)C OC=O)CO)C InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID005002 CID_98346 4-Methyl-1-hexanol 4-methyl hexanol|4-methyl-1-hexanol CID_98346 SCHEMBL261867 OCCCC(CC)C OCCCCCC))C InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3 YNPVNLWKVZZBTM-UHFFFAOYSA-N CO IMPPAT3_PHYID005003 CID_12160 4-Ethyltoluene 1-ethyl-4-methylbenzene CID_12160 CHEMBL195384 ZINC000001699561 G6JY83VLB5 SCHEMBL40574 MolPort-001-788-493 CCc1ccc(cc1)C CCcccccc6))C InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 JRLPEMVDPFPYPJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID005004 CID_12100 3-Ethyltoluene 1-ethyl-3-methylbenzene CID_12100 CHEMBL31274 CHEBI:77512 ZINC000001699560 737PTD7O7E SCHEMBL102633 MolPort-003-925-442 CCc1cccc(c1)C CCcccccc6)C InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 ZLCSFXXPPANWQY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID005005 CID_14511 3-Methyl-2-cyclohexen-1-one 2-cyclohexe-1-one-3-methyl|2-cyclohexen-1-one 3-methyl-|3-methyl-2-cyclohexen-1-one|seudenone CID_14511 CHEMBL3139347 CHEBI:88428 ZINC000003860608 786Y352V9X SCHEMBL124901 MolPort-001-793-302 CC1=CC(=O)CCC1 CC=CC=O)CCC6 InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 IITQJMYAYSNIMI-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID005006 CID_95495 6,10-Dimethylundecan-2-one 6,10-dimethyl-2-undecanone|6,10-dimethylundecan-2-one|2-undecanone, 6,10-dimethyl-|hexahydropseudoionone|6,10-Dimethylundecan-2-one CID_95495 91TGG00357 SCHEMBL117939 MolPort-002-509-174 CC(CCCC(=O)C)CCCC(C)C CCCCCC=O)C)))))CCCCC)C InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3 RBGLEUBCAJNCTR-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005007 CID_11146 Tristearin glyceryl tristearate|stearin|triacylglycerol|tristearin|triacyl glycerol CID_11146 CHEBI:45956 ZINC000085545202 P6OCJ2551R SCHEMBL9507 MolPort-003-938-618 CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC))))))))))))))))))))COC=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 DCXXMTOCNZCJGO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005008 CID_5748601 Vincetoxicoside B vincetoxicoside b|Vincetoxicoside B|quercetin-7-o-rhamnoside|quercetin-7-o-rhamnoside|vincetoxicoside b (quercetrin-7-o-rhamnoside)|7-rhamnosides of quercetin|quercetin-7-rhamnoside CID_5748601 CHEMBL4466394 CHEBI:76057 ZINC000035328494 MolPort-035-758-036 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)occc6=O))O))cccccc6)O))O InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1 QPHXPNUXTNHJOF-XNFUJFQVSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID005009 CID_11147 Tripalmitin tripalmitin CID_11147 CHEMBL2002154 CHEBI:77393 ZINC000008214701 D133ZRF50U SCHEMBL24941 MolPort-001-788-458 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCC))))))))))))))))))COC=O)CCCCCCCCCCCCCCC InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 PVNIQBQSYATKKL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005010 CID_6182417 Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate stearo-oleolinolein|stearodiolein CID_6182417 MolPort-003-940-995 CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCC/C=C/CCCCCCCC)))))))))))))))))))COC=O)CCCCCCC/C=C/CCCCCCCC InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25+,30-27+ RYNHWWNZNIGDAQ-WGSDILPMSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID005011 CID_99651 Saikogenin A saikogenin a|Saikogenin A CID_99651 CHEMBL3792476 ZINC000031343414 SCHEMBL8161403 MolPort-046-418-690 OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C OC[C@]CCCCC6=C[C@]C[C@@H]%10O)))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C)C InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24+,26+,27+,28-,29-,30-/m1/s1 QGNVMEXLLPGQEV-HSFRRAFJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID005012 CID_12315169 Saikogenin B saikogenin b|Saikogenin B CID_12315169 OC[C@@]12CCC(C[C@H]2C2=CC=C3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@]CCCC[C@H]6C=CC=C[C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8-9,20-21,23-24,31-33H,10-18H2,1-7H3/t20-,21-,23-,24-,27-,28+,29+,30+/m0/s1 KHCADSPICBKXES-JEDXJORJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2=C1 CO;CC1=CC=C(C)CC1 IMPPAT3_PHYID005013 CID_12315171 Saikogenin C saikogenin c|Saikogenin C CID_12315171 ZINC000039205908 SCHEMBL8161697 OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(C)C)O)(C)C OC[C@]CCCCC6=C[C@]C[C@@H]%10O)))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H]C6C)C))O)))))))))))))C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8-9,21-24,31-33H,10-18H2,1-7H3/t21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 YBOARTSXXLBKCV-WTNJYQGSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID005014 CID_9890994 Saikogenin D saikogenin d|Saikogenin D CID_9890994 CHEMBL3792565 ZINC000033833574 SCHEMBL8156259 OC[C@@]12CCC(CC2=C2[C@](C[C@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C OC[C@]CCCCC6=C[C@]C[C@H]%10O)))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C)C InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1 QGNVMEXLLPGQEV-IULQVHCXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID005015 CID_21594254 Saikogenin E saikogenin e|Saikogenin E CID_21594254 ZINC000033833576 SCHEMBL1046353 O[C@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3C=C[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6C=C[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23-,26-,27+,28-,29+,30-/m0/s1 IUXCCCANLLMMGX-KTLSIJAESA-N C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CCCCC3C12 CO;CC=CC;COC IMPPAT3_PHYID005016 CID_21594261 Saikogenin F saikogenin f|Saikogenin F CID_21594261 CHEMBL3542345 ZINC000115109209 SCHEMBL1046332 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@H]O)[C@@][C@H]6CCCC6))C)C))))CO7))))))))))C)))))C InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1 IUBQSOTVBGNWDI-CUMBFETHSA-N C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CCCCC3C12 CO;CC=CC;COC IMPPAT3_PHYID005017 CID_21594258 Saikogenin G saikogenin g|Saikogenin G CID_21594258 CHEMBL3792450 ZINC000070451097 SCHEMBL3284310 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))CO7))))))))))C)))))C InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23-,25+,26+,27-,28+,29-,30+/m1/s1 IUBQSOTVBGNWDI-FYZNACKDSA-N C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CCCCC3C12 CO;CC=CC;COC IMPPAT3_PHYID005018 CID_167928 Saikosaponin A saikosaponin a|Saikosaponin a|Saikosaponin A CID_167928 CHEMBL3542194 CHEBI:8996 ZINC000245205019 09O6CAG7JV SCHEMBL179964 MolPort-039-052-311 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 KYWSCMDFVARMPN-MSSMMRRTSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;CO[C@@H](C)OC;COC;CC=CC IMPPAT3_PHYID005019 CAS_20736-08-7 Saikosaponin C Saikosaponin c|Saikosaponin C OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CCC4(C([C@]3(C)CO)CCC3(C4C=CC45C3(C)C[C@@H](C3(C5CC(C)(C)CC3)CO4)O)C)C)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CCCC[C@]6C)CO)))CCCC6C=CCC6C)C[C@@H]CC6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))C[C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36?,37+,38+,39+,40+,41-,43?,44-,45?,46?,47?,48?/m0/s1 QEJKVPWQUWSLGH-PNSGDKOLSA-N C1CCC(CC2CCC(CCC3CCCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3)CC2)CC1 C1CCC(OC2CCC(OCC3CCCC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)O3)OC2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CCCC(COC5CCC(OC6CCCCO6)CO5)O4)CCC3C12 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC=CC;COC;CO[C@H](C)OC IMPPAT3_PHYID005020 CID_107793 Saikosaponin D saikosaponin d|Saikosaponin d|Saikosaponin D|saikosaponin|saikosaponins CID_107793 CHEMBL3613719 ZINC000247647500 UR635J3F00 SCHEMBL929710 MolPort-039-052-313 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 KYWSCMDFVARMPN-LCSVLAELSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;CO[C@@H](C)OC;COC;CC=CC IMPPAT3_PHYID005021 CID_84298 Asperuloside asperuloside CID_84298 CHEMBL461910 CHEBI:2881 ZINC000004098332 V3CFI02X39 MolPort-019-937-206 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))COC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 IBIPGYWNOBGEMH-DILZHRMZSA-N CC1CC2CCC3C(CC4CCCCC4)CCC1C23 OC1OC2CCC3C(OC4CCCCO4)OCC1C23 O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23 CO;CO[C@@H](O[C@H]1C[C@@H]2COC(=O)C2=CO1)C;CC(=CC)C;COC(C)=O IMPPAT3_PHYID005022 CID_91458 Aucubin aucubin|aucuboside|aucubin|aucubin (glucoside)|aucubin (glucoside)|aucuboside|rhinanthin CID_91458 CHEMBL514882 CHEBI:69796 ZINC000004098334 2G52GS8UML SCHEMBL381032 MolPort-001-742-487 OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 RJWJHRPNHPHBRN-FKVJWERZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC(=CC)C;CO[C@@H](O[C@H]1CCC=CO1)C IMPPAT3_PHYID005023 CID_12303802 Combretol combretol CID_12303802 CHEMBL518300 CHEBI:70005 ZINC000014436796 SCHEMBL20220721 MolPort-046-790-463 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)OC COcccO)ccc6)occc6=O))OC)))cccOC))ccc6)OC)))OC InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3 SUNUQCQIFHHEOW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005024 CID_13240187 alpha-Caryophyllene oxide alpha-caryophyllene oxide CID_13240187 ZINC000033830104 C=C1CC[C@@H]2O[C@]2(CC[C@@H]2[C@@H]1CC2(C)C)C C=CCC[C@@H]O[C@]3CC[C@@H][C@@H]%10CC4C)C)))))))C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m1/s1 NVEQFIOZRFFVFW-CXTNEJHOSA-N CC1CCC2CC2CCC2CCC12 CC1CCC2OC2CCC2CCC12 C=C1CCC2OC2CCC2CCC12 C=C(C)C;C[C@@H]1O[C@@]1(C)C IMPPAT3_PHYID005025 CID_5283663 Chondrillasterol chondrillasterol|chondrillasterol CID_5283663 CHEMBL4538181 CHEBI:173022 ZINC000013548878 20N2XP8UR6 SCHEMBL93966 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 JZVFJDZBLUFKCA-FXIAWGAOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID005026 CID_91520 Catalpol catapol|catalpinoside|catalpol CID_91520 CHEMBL513223 CHEBI:69797 ZINC000008234298 SCHEMBL420515 MolPort-028-744-577 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 LHDWRKICQLTVDL-PZYDOOQISA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C IMPPAT3_PHYID005027 CID_93039 Catalposide catalposide CID_93039 CHEMBL2332354 ZINC000008234299 7KD7K3964H SCHEMBL419598 MolPort-019-936-970 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 UXSACQOOWZMGSE-RWORTQBESA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC;cO IMPPAT3_PHYID005028 CID_44429837 Acetoside acetoside|acetoside|acteoside|acteoside CID_44429837 ZINC000072174808 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1 FBSKJMQYURKNSU-QYBPYJDPSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO[C@H](C)OC IMPPAT3_PHYID005029 CID_10393 2-(4-Hydroxyphenyl)ethanol 2-(4-hydroxy-phenyl)-2-methoxy-ethanol|2-(4-hydroxy-phenyl)-ethanol|2-4-hydroxyphenylethanol|tyrosol|Ethanol,2-(4-hydroxyphenyl)|Tyrosol|2-(4-hydroxyphenyl)ethanol|tyrosol (beta-p-hydroxyphenyl)ethanol) CID_10393 CHEMBL53566 CHEBI:1879 ZINC000000164581 1AK4MU3SNX SCHEMBL43838 MolPort-000-139-897 OCCc1ccc(cc1)O OCCcccccc6))O InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 YCCILVSKPBXVIP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID005030 CID_101625627 Mimengoside A mimengoside a|Mimengoside A CID_101625627 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1 FFKHYLGULXFXII-IVWPYUJTSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C3OC3CCCCO3)OC2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC=CC;COC IMPPAT3_PHYID005031 CID_54586748 Mimengoside B mimengoside b|Mimengoside B|mimengosides b CID_54586748 CHEMBL1779151 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](OC)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6[C@H]OC))C=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52-,53+,54+,55+/m0/s1 FOSCLSOVGLTOKV-BLXPMSAXSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;COC;CC=C(C)C IMPPAT3_PHYID005032 CID_44445443 2,4-Dimethoxyphenanthrene-3,5-diol bulbophyllanthrin CID_44445443 CHEMBL253981 ZINC000014650835 COc1c(O)c(OC)cc2c1c1c(O)cccc1cc2 COccO)cOC))ccc6ccO)cccc6cc%10 InChI=1S/C16H14O4/c1-19-12-8-10-7-6-9-4-3-5-11(17)13(9)14(10)16(20-2)15(12)18/h3-8,17-18H,1-2H3 ZRZLQDVGZXYWJD-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID005033 CID_6429112 p-Mentha-1,4-dien-7-al 1,4-p-menthadien-7-al|p-mentha-1,4-dien-7-al CID_6429112 SCHEMBL229974 O=CC1=CCC(=CC1)C(C)C O=CC=CCC=CC6))CC)C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6-8H,4-5H2,1-2H3 NIBUJHLMVJZODW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C=O)C;CC=C(C)C IMPPAT3_PHYID005034 CID_38621 1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde 1,3,4-trimethyl-3-cyclohexen-1-carboxaldehyde CID_38621 CHEBI:171938 SCHEMBL14570383 MolPort-001-793-612 O=CC1(C)CCC(=C(C1)C)C O=CCC)CCC=CC6)C))C InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3 HPPUQZZCHCEJEW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC(C)=C(C)C IMPPAT3_PHYID005035 CID_10534862 (-)-Isopulegone p-menth-8-en-3-one,trans CID_10534862 ZINC000100075758 AHQ6120987 SCHEMBL17067705 MolPort-006-125-896 C[C@@H]1CC[C@H](C(=O)C1)C(=C)C C[C@@H]CC[C@H]C=O)C6))C=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 RMIANEGNSBUGDJ-BDAKNGLRSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=C(C)C;CC(=O)C IMPPAT3_PHYID005036 CID_100990 4-Isopropylbenzyl acetate cuminyl acetate|4-Isopropylbenzyl acetate CID_100990 ZINC000000410078 SCHEMBL873057 CC(=O)OCc1ccc(cc1)C(C)C CC=O)OCcccccc6))CC)C InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3 QBCRVYRADYXNOW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005037 CID_5273469 Benzyl cinnamate benzylcinnamate|benzyl cinnamate|benzyl-cinnamate|benzyl cinnamate|benzyl cinnamate* CID_5273469 CHEMBL361197 CHEBI:146174 ZINC000012358883 V67O3RO97U SCHEMBL43212 MolPort-003-928-292 O=C(/C=C/c1ccccc1)OCc1ccccc1 O=C/C=C/cccccc6))))))))OCcccccc6 InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ NGHOLYJTSCBCGC-VAWYXSNFSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCC1CCCCC1 O=C(C=Cc1ccccc1)OCc1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID005038 CID_23641100 (3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol longispinogenin|Longispinogenin CID_23641100 CHEMBL1706157 OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1 YHGVYECWZWIVJC-GEXBJSHGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005039 CID_21637632 Saikosaponin E saikosaponin e|Saikosaponin e CID_21637632 CHEMBL3613720 ZINC000255223417 SCHEMBL8156551 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1 KQGDHYQRJRGMDG-CYMACDCKSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;CO[C@@H](C)OC;COC;CC=CC IMPPAT3_PHYID005040 CID_21598300 Saikosaponin f saikosaponin f CID_21598300 ZINC000255269415 SCHEMBL8161718 MolPort-039-339-145 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO)))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1 SXILFEBNQCRWAL-QMSHPATNSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)C(COC5CCCCO5)O4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID005041 CID_21637642 Saikosaponin B2 saikosaponin b2|Saikosaponin b2|Saikosaponin B2 CID_21637642 CHEMBL3792981 ZINC000085643336 SCHEMBL7523565 MolPort-020-005-636 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 WRYJYFCCMSVEPQ-ORAXXRKOSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=CC2C3CCC(OC4CC(OC5CCCCO5)CCO4)CC3CCC2C2CCC3CCCCC3=C12 CO;CO[C@@H](C)OC;CC(=C(C)C=CC)C IMPPAT3_PHYID005042 CID_134715169 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Saikosaponin b4 CID_134715169 COC1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](C[C@]2([C@]2(C1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O COCC=C[C@@H]CCC)C)CC[C@]6CO))[C@@H]C[C@]%10[C@]C%14[C@@]C)CC[C@@H][C@@][C@@H]6CC%10)))C)CO)))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))C))C)))O InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24?,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35?,36+,37+,39+,40+,41-,42-,43-/m1/s1 GLQYFMRUYWFXGT-XAXAUXIOSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO[C@@H](C)OC;COC;CC=C(C)C;CO IMPPAT3_PHYID005043 CID_102059426 Malonylsaikosaponin A malonylsaikosaponin a|Malonylsaikosaponin a CID_102059426 ZINC000255286889 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@H]O)[C@@][C@H]6CCCC6))C)C))))CO7))))))))))C)))))C))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26-,27+,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1 ZFGHOZUWNKDBHB-MWPKNAPSSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;CC=CC;COC;CO[C@@H](C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID005044 CID_102059427 Malonylsaikosaponin D malonylsaikosaponin d|Malonylsaikosaponin d CID_102059427 ZINC000255286891 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))CO7))))))))))C)))))C))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26-,27-,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1 ZFGHOZUWNKDBHB-VQEGCPNGSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;CC=CC;COC;CO[C@@H](C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID005045 CID_394846 Nortrachelogenin nortrachelogenin|Nortrachelogenin|(-)-nortrachelogenin CID_394846 CHEBI:7639 ZINC000001667454 SCHEMBL874637 MolPort-039-052-555 COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O COcccccc6O))))C[C@H]COC=O)[C@]5O)Ccccccc6)OC)))O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 ZITBJWXLODLDRH-XOBRGWDASA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID005046 CID_10013795 5-Hydroxy-2-(hydroxymethyl)-7-methoxychromen-4-one saikochromone a|Saikochromone A CID_10013795 ZINC000000016460 SCHEMBL14252989 COc1cc(O)c2c(c1)oc(cc2=O)CO COcccO)ccc6)occc6=O)))CO InChI=1S/C11H10O5/c1-15-6-2-8(13)11-9(14)3-7(5-12)16-10(11)4-6/h2-4,12-13H,5H2,1H3 LDNAYBDXSSEORD-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cOC;cO;coc;c=O;CO IMPPAT3_PHYID005047 CID_177584641 Saikodiyne a Saikodiyne A|saikodiyne a|Saikodiyne A CID_177584641 CCCCCC(/C=C/C#CC#C/C=C\CO)O CCCCCC/C=C/C#CC#C/C=C\CO))))))))))O InChI=1S/C15H20O2/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16/h8,10-11,13,15-17H,2-3,9,12,14H2,1H3/b11-8-,13-10+ TXEUXMADTKQADQ-HIIDVJQZSA-N C/C=C\C#CC#C/C=C/C;CO IMPPAT3_PHYID005048 CID_14841158 Saikodiyne B saikodiyne b|Saikodiyne B CID_14841158 CCCCCC(/C=C/C#CC#C/C=C/C=O)O CCCCCC/C=C/C#CC#C/C=C/C=O))))))))))O InChI=1S/C15H18O2/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16/h8,10-11,13-15,17H,2-3,9,12H2,1H3/b11-8+,13-10+ DKHGWZAGTJTORV-QLVLWNPDSA-N C/C=C/C#CC#C/C=C/C=O;CO IMPPAT3_PHYID005049 CID_14841159 Saikodiyne C saikodiyne c|Saikodiyne C CID_14841159 ZINC000238780295 CCCCC/C=C/CC#CC#C/C=C/COC(=O)C CCCCC/C=C/CC#CC#C/C=C/COC=O)C InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h7-8,14-15H,3-6,9,16H2,1-2H3/b8-7+,15-14+ IGNIYJTXYTUVGD-BTOGOYLPSA-N C/C=C/C;CC#CC#C/C=C/C;COC(C)=O IMPPAT3_PHYID005050 CID_9875547 saikosaponin B1 saikosaponin b1|Saikosaponin b1|Saikosaponin B1 CID_9875547 CHEMBL3613729 ZINC000085643348 SCHEMBL7518825 MolPort-020-005-864 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 WRYJYFCCMSVEPQ-MNIDVGFKSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=CC2C3CCC(OC4CC(OC5CCCCO5)CCO4)CC3CCC2C2CCC3CCCCC3=C12 CO;CO[C@@H](C)OC;CC(=C(C)C=CC)C IMPPAT3_PHYID005051 CID_22764431 7-Methyl-3-methylideneoctan-1-ol bupleurol CID_22764431 ZINC000014592278 SCHEMBL11636868 OCCC(=C)CCCC(C)C OCCC=C)CCCCC)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3 XVHWVIJKRDQEME-UHFFFAOYSA-N CO;C=C(C)C IMPPAT3_PHYID005052 CID_24154 D-Galactosamine galactosamine CID_24154 CHEMBL3304228 CHEBI:60312 SCHEMBL28731 OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)N OC[C@H]OCO)[C@@H][C@H][C@H]6O))O))N InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 MSWZFWKMSRAUBD-GASJEMHNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(O)C;CN IMPPAT3_PHYID005053 CID_253856 Khellactone khellactone CID_253856 CHEMBL129702 CHEBI:168011 UR04OK5S60 O=c1ccc2c(o1)c1c(cc2)OC(C(C1O)O)(C)C O=ccccco6)cccc6))OCCC6O))O))C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3 HKXQUNNSKMWIKJ-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 c=O;coc;cOC;CO IMPPAT3_PHYID005054 CID_7742 gamma-Heptalactone gamma-heptalactone|heptalactone,gamma CID_7742 CHEMBL365316 CHEBI:89744 U4XIN3U7DH SCHEMBL891524 MolPort-001-781-618 CCCC1CCC(=O)O1 CCCCCCC=O)O5 InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3 VLSVVMPLPMNWBH-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID005055 CID_180537 6-Camphenol 6-camphenol CID_180537 O[C@@H]1C[C@@H]2C[C@H]1C(=C)C2(C)C O[C@@H]C[C@@H]C[C@H]5C=C)C5C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8-,9+/m0/s1 CFXJOMGPUADAJE-XHNCKOQMSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C=C(C)C IMPPAT3_PHYID005056 CID_14076601 Cyperol cyperol|cyperol|Cyperol CID_14076601 CHEMBL2268862 CHEBI:80813 CC(=C)[C@@H]1CC[C@@]2(C(=C(C)[C@@H](CC2)O)C1)C CC=C)[C@@H]CC[C@@]C=CC)[C@@H]CC6))O)))C6))C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1 APWLDLGOYJHNIK-YUELXQCFSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID005057 CID_101093903 Rotundioside E rotundioside e|Rotundioside E CID_101093903 ZINC000255219393 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H78O16/c1-22-31(52)34(55)37(58)40(59-22)63-39-36(57)33(54)26(20-49)61-42(39)64-38-35(56)32(53)23(2)60-41(38)62-30-13-14-45(7)27(44(30,5)6)12-15-46(8)28(45)11-10-24-25-18-43(3,4)16-17-48(25,21-50)29(51)19-47(24,46)9/h10-11,22-23,26-42,49-58H,12-21H2,1-9H3/t22-,23+,26+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,45-,46+,47+,48+/m0/s1 IFHVGHIPUAYRLB-GZMXBYGBSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=CC2C3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3CCC2C2CCC3CCCCC3=C12 CO;CO[C@@H](C)OC;CC(=C(C)C=CC)C IMPPAT3_PHYID005058 CID_101093904 Rotundioside F rotundioside f|Rotundioside F CID_101093904 ZINC000255217989 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H78O16/c1-22-30(51)33(54)36(57)39(59-22)63-38-35(56)32(53)24(20-49)61-41(38)64-37-34(55)31(52)23(2)60-40(37)62-29-12-13-44(7)25(43(29,5)6)10-14-45(8)26(44)11-15-48-27-18-42(3,4)16-17-47(27,21-58-48)28(50)19-46(45,48)9/h11,15,22-41,49-57H,10,12-14,16-21H2,1-9H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46-,47+,48-/m0/s1 HMEMJYQIFNQSFR-DQKATWECSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC=CC;COC IMPPAT3_PHYID005059 CID_6475119 Acetylursolic acid ursolic acid acetate|Ursolic acid acetate|acetylursolic-acid|3-o-acetylursolic-acid|acetylursolic acid|acetyl ursolic acid|ursolic acid and its acetate|ursolic acid, acetyl|Ursolic acid acetate CID_6475119,CID_146159640 CHEMBL410525 CHEBI:175831 ZINC000017434116 SCHEMBL10951133 MolPort-039-052-417 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 PHFUCJXOLZAQNH-OTMOLZNZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID005060 CID_9890209 Ursonic acid ursonic acid|Ursonic acid CID_9890209 CHEMBL487887 CHEBI:172011 ZINC000013558221 SCHEMBL454577 MolPort-027-835-590 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 MUCRYNWJQNHDJH-OADIDDRXSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID005061 CID_6433270 (E)-6-Methylhept-3-en-1-ol Methylheptenol|methyl-heptenol|methylheptenol|Methylheptenol|methylheptenol CID_6433270 WA6ZUV6CN5 SCHEMBL15913906 OCC/C=C/CC(C)C OCC/C=C/CCC)C InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3/b4-3+ ORDORPRDJRJHON-ONEGZZNKSA-N CO;C/C=C/C IMPPAT3_PHYID005062 CID_164630 Butrin butrin|butrin CID_164630 CHEBI:3244 ZINC000008234280 OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O[C@@H]CC6=O)))cccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 QVCQYYYTMIZOGK-VQBAZXIRSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID005063 CID_12303942 Coreopsin coreopsin|coreopsin CID_12303942 OCC1OC(Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOcccccc6)O))C=O)/C=C/cccccc6)O))O)))))))))))))CCC6O))O))O InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+ QMVODIKHHIRSGI-ORCRQEGFSA-N CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID005064 CID_5281256 Isobutrin isobutrin|Isobutrin CID_5281256 CHEBI:5989 ZINC000008221280 OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 XOTWNDIAAITUKR-KUUXHJTOSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCC(CC2CCCCC2)CC1 OC(CCC1CCCC(OC2CCCCO2)C1)C1CCC(OC2CCCCO2)CC1 O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID005065 CID_42607822 Isomonospermoside isomonospermoside|Isomonospermoside CID_42607822 OC[C@H]1O[C@@H](Oc2cc(ccc2O)C2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))))CCC=O)ccO6)cccc6))O))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-5-9(1-4-12(16)24)14-7-13(25)11-3-2-10(23)6-15(11)29-14/h1-6,14,17-24,26-28H,7-8H2/t14?,17-,18-,19-,20-,21-/m1/s1 DYRDBDVHLCRXAE-GCDPEQLBSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21 CO;cO[C@@H](C)OC;cO;cC(=O)C;cOC IMPPAT3_PHYID005066 CID_42607524 Monospermoside monospermoside|Monospermoside|3-β-d-glucoside(monospermoside)|3-β-d-glucoside(monospermoside) CID_42607524 ZINC000059772619 OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)c3ccc(cc3O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/C=O)cccccc6O)))O))))))))ccc6O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-10(2-6-14(16)25)1-5-13(24)12-4-3-11(23)8-15(12)26/h1-8,17-23,25-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1 RHWJRXHBNYDTON-RWGOFXMDSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(CCC1CCCC(OC2CCCCO2)C1)C1CCCCC1 O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/C(c)=O;cO IMPPAT3_PHYID005067 CID_92775 Butin 7,3',4'-trihydroxyflavanone|butin|butin CID_92775 CHEMBL451168 CHEBI:27725 ZINC000004098238 S23T8BI9DD SCHEMBL68554 MolPort-039-338-317 Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O Occcccc6)O[C@@H]CC6=O)))cccccc6)O))O InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 MJBPUQUGJNAPAZ-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID005068 CID_42607742 Palasitrin palasitrin|Palasitrin CID_42607742 OCC1OC(Oc2ccc3c(c2)OC(=Cc2ccc(c(c2)OC2OC(CO)C(C(C2O)O)O)O)C3=O)C(C(C1O)O)O OCCOCOcccccc6)OC=Ccccccc6)OCOCCO))CCC6O))O))O)))))))O))))))C5=O))))))))))CCC6O))O))O InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-16(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2 HXDMAFOJZRTAQK-UHFFFAOYSA-N CC1C(CC2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2cccc(OC3CCCCO3)c2)Oc2cc(OC3CCCCO3)ccc21 CO;cOC(C)OC;cC=C1OccC1=O;cO IMPPAT3_PHYID005069 CID_198727 Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)- palasonin CID_198727 SCHEMBL3496270 O=C1OC(=O)[C@@]2([C@H]1[C@H]1CC[C@@H]2O1)C O=COC=O)[C@@][C@H]5[C@H]CC[C@@H]6O5))))))C InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1 RJXMWQSSXZMNIT-OLHMAJIHSA-N CC1CC(C)C2C3CCC(C3)C12 OC1OC(O)C2C3CCC(O3)C12 O=C1OC(=O)C2C3CCC(O3)C12 O=C1CCC(=O)O1;COC IMPPAT3_PHYID005070 CID_101277336 Jalaric ester I jalaric ester i|Jalaric ester I CID_101277336 ZINC000238755285 OCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3[C@]2(C)CO OCCCCCC/C=C\CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO InChI=1S/C31H48O7/c1-30(22-34)25-20-31(23(21-33)16-17-26(30)31)27(19-24(25)29(36)37)38-28(35)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-32/h2,4,19,21,23,25-27,32,34H,3,5-18,20,22H2,1H3,(H,36,37)/b4-2-/t23-,25+,26+,27+,30-,31-/m1/s1 CMGOQCBUXYBSQI-WOMQNFLFSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;C/C=C\C;CC(=O)OC;CC=C(C(=O)O)C;CC=O IMPPAT3_PHYID005071 CID_102239795 Jalaric ester II jalaric ester ii|Jalaric ester II CID_102239795 ZINC000238748362 OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3[C@]2(C)CO)O)O OCCCCCC[C@H][C@@H]CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO))))))))))))))))))))))O))O InChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23+,24-,25-,26+,27+,30-,31-/m1/s1 NYMNCBJODBXSQY-DKDRTCORSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;CC(=O)OC;CC=C(C(=O)O)C;CC=O IMPPAT3_PHYID005072 CID_101967083 Laccijalaric ester II laccijalaric ester iii CID_101967083 ZINC000238735006 OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3C2(C)C)O)O OCCCCCC[C@H][C@@H]CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5C8C)C)))))))))))))))))))))O))O InChI=1S/C31H50O8/c1-30(2)23-19-31(21(20-33)15-16-26(30)31)27(18-22(23)29(37)38)39-28(36)14-10-5-3-4-8-12-24(34)25(35)13-9-6-7-11-17-32/h18,20-21,23-27,32,34-35H,3-17,19H2,1-2H3,(H,37,38)/t21-,23+,24-,25-,26+,27+,31-/m1/s1 XKNBGOSVAIKPEF-HUCABDBMSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;CC(=O)OC;CC=C(C(=O)O)C;CC=O IMPPAT3_PHYID005073 CID_5312784 15-Hydroxy-pentacosanoic acid 15-hydroxypentacosanoic acid CID_5312784 CHEBI:165402 SCHEMBL4105891 CCCCCCCCCCC(CCCCCCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCCCCCCC=O)O)))))))))))))))O InChI=1S/C25H50O3/c1-2-3-4-5-6-12-15-18-21-24(26)22-19-16-13-10-8-7-9-11-14-17-20-23-25(27)28/h24,26H,2-23H2,1H3,(H,27,28) JIUVLHYELZYWJO-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID005074 CID_10790 Aleuritic acid aleurilic acid CID_10790 SCHEMBL284714 MolPort-006-111-666 OCCCCCCC(C(CCCCCCCC(=O)O)O)O OCCCCCCCCCCCCCCCC=O)O)))))))))O))O InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21) MEHUJCGAYMDLEL-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID005075 CID_49831545 (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one δ -lactone|δ-lactone|delta-lactone CID_49831545 CHEMBL1271053 ZINC000064527841 CCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)C[C@](C1)(C)O CCCCCCCCCCCCCCCC[C@@]C)OC=O)C[C@]C6)C)O InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)20-22(2,25)19-21(24)26-23/h25H,4-20H2,1-3H3/t22-,23+/m0/s1 URHXXBPKNSVSQN-XZOQPEGZSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 CO;CC(=O)OC IMPPAT3_PHYID005076 CID_5311264 Lysophosphatidylcholine lysophosphatidylcholine|choline, lysophosphatidyl CID_5311264 CHEBI:138424 SCHEMBL19821626 O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)C O[C@@H]COP=O)OCC[N+]C)C)C)))))[O-]))))COC=O)C InChI=1S/C10H22NO7P/c1-9(12)16-7-10(13)8-18-19(14,15)17-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/t10-/m1/s1 RYCNUMLMNKHWPZ-SNVBAGLBSA-N CO;COP(=O)([O-])OC;C[N+](C)(C)C;COC(C)=O IMPPAT3_PHYID005077 CID_336327 Medicarpin --medicarpin|ac-3-hydroxy-9-methoxypterocarpan|demethylhomopterocarpin|medicarpin|(-)medicarpin|Demethylhomopterocarpin|Medicarpin CID_336327 CHEMBL238845 CHEBI:100 ZINC000000011544 6TX086I6IG SCHEMBL72476 MolPort-001-741-647 COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O COcccccc6)O[C@@H][C@H]5COcc6cccc6)O InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 NSRJSISNDPOJOP-BBRMVZONSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID005078 CID_20245 Nonacosanoic acid nonacosanoic acid|Nonacosanoic acid CID_20245 CHEBI:84867 ZINC000032787446 PD7M4BT88J SCHEMBL2053632 MolPort-003-958-957 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31) IHEJEKZAKSNRLY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID005079 CID_12305373 Buxtamine buxtauine CID_12305373 CHEMBL3391816 ZINC000033830019 CN[C@H]1CC[C@]23[C@H](C1=C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2C(=O)C)O)C CN[C@H]CC[C@@][C@H]C6=C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5C=O)C)))O))))C InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1 KTASKRCJBXZGMH-WMYNZDBHSA-N CC1CCCC23CC24CCC2CCCC2C4CCC13 CC1CCCC23CC24CCC2CCCC2C4CCC13 C=C1CCCC23CC24CCC2CCCC2C4CCC13 CNC;C=C(C)C;CC(C)=O;CO IMPPAT3_PHYID005080 CID_9415 Monocrotaline monocrotaline|pyrrolizidine alkaloid|Monocrotaline|crotaline CID_9415 CHEMBL521035 CHEBI:6980 ZINC000053195720 73077K8HYV SCHEMBL164486 MolPort-001-742-605 O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@][C@H]%14C))C)O))C)O InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 QVCMHGGNRFRMAD-XFGHUUIASA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID005081 CID_21594227 Caccigenin caccigenin CID_21594227 ZINC000138706809 SCHEMBL5796286 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H]C6)O))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-29(21,6)28(17,5)11-12-30(18,24(35)36)15-22(25)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 ADFYMFQYUQYEQP-MUGVOSBHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID005082 CID_21594251 Caccigenin lactone caccigenin lactone CID_21594251 ZINC000138708264 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]13[C@H]2CC([C@H](C1)OC3=O)(C)C)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CC[C@H]C6)OC7=O))))C)C))))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)13-18-17-7-8-21-26(3)14-19(32)23(33)27(4,16-31)20(26)9-10-29(21,6)28(17,5)11-12-30(18)15-22(25)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19+,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 VTORIUYQHNEHNN-MUGVOSBHSA-N CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID005083 CID_6442675 Echinatin 4,4'-dihydroxy-2'-methoxy-chalcone|4,4’-dihydroxy-2’-methoxychalcone|echinatin CID_6442675 CHEMBL141530 ZINC000004252572 3816S4UA9R SCHEMBL618086 MolPort-005-945-512 COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)O COcccO)ccc6/C=C/C=O)cccccc6))O InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ QJKMIJNRNRLQSS-WEVVVXLNSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID005084 CID_75231 4-Methoxysalicylic acid 2-hydroxy-4-methoxy-benzoic acid|2-hydroxy-4-methoxybenzoic acid|2-hydroxy-4-methoxybenzoic-acid|4-methoxysalicylic acid|2-hydroxy-4-methoxy-benzoic acid|2-hydroxy-4-methoxybenzoic acid|2-hydro-xy-4-methoxy benzoic acid|2-hydroxy-4-methoxy benzoic acid|2-hydroxy,4- methoxy-benzoic acid CID_75231 CHEMBL507095 CHEBI:167809 ZINC000000162391 SCHEMBL483346 MolPort-000-880-977 COc1ccc(c(c1)O)C(=O)O COcccccc6)O))C=O)O InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) MRIXVKKOHPQOFK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)O IMPPAT3_PHYID005085 CID_6442583 (8E,22Z)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione (8E,22Z)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione|cadabicine CID_6442583 O=C1NCCCCNCCCNC(=O)/C=C/c2ccc(Oc3cc(/C=C\1)ccc3O)cc2 O=CNCCCCNCCCNC=O)/C=C/ccccOccc/C=C\%24))ccc6O))))))))cc6 InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8- QBKGCCSZLPZTIE-GUFPOKFQSA-N CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 c/C=C\C(=O)NC;CNC;c/C=C/C(=O)NC;cOc;cO IMPPAT3_PHYID005086 CID_325292 Cadabicilone cadabicilone CID_325292 CHEMBL1556978 CHEBI:174307 MolPort-003-724-685 CC1C(=O)OC2C1CCC1(C2C(C)C(=O)CC1)C CCC=O)OCC5CCCC6CC)C=O)CC6)))))C InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3 BXRGGUXPWTWACZ-UHFFFAOYSA-N CC1CCC2CCC3CC(C)CC3C2C1 OC1CCC2CCC3CC(O)OC3C2C1 O=C1CCC2CCC3CC(=O)OC3C2C1 COC(=O)C;CC(=O)C IMPPAT3_PHYID005087 CID_131752733 Cadabicine methyl ether cadabicine methyl ether CID_131752733 CHEBI:168569 COc1ccc2cc1Oc1ccc(cc1)/C=C\C(=O)NCCCNCCCCNC(=O)C=C2 COcccccc6Occcccc6))/C=C\C=O)NCCCNCCCCNC=O)C=C%24 InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9? IXYCICGPUOJVOW-IWFLNBKMSA-N CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 cC=CC(=O)NC;cOC;cOc;c/C=C\C(=O)NC;CNC IMPPAT3_PHYID005088 CID_6442584 Cadabicine diacetate cadabicine diacetate CID_6442584 O=C1NCCCCN(CCCNC(=O)/C=C/c2ccc(Oc3cc(/C=C\1)ccc3OC(=O)C)cc2)C(=O)C O=CNCCCCNCCCNC=O)/C=C/ccccOccc/C=C\%24))ccc6OC=O)C))))))))))cc6)))))))))))))C=O)C InChI=1S/C29H33N3O6/c1-21(33)32-18-4-3-16-30-29(36)15-10-24-8-13-26(37-22(2)34)27(20-24)38-25-11-6-23(7-12-25)9-14-28(35)31-17-5-19-32/h6-15,20H,3-5,16-19H2,1-2H3,(H,30,36)(H,31,35)/b14-9+,15-10- BPYMTHTWCPMYQF-BMJMZVRVSA-N CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 c/C=C\C(=O)NC;CC(=O)N(C)C;c/C=C/C(=O)NC;cOc;cOC(C)=O IMPPAT3_PHYID005089 CID_14079439 Bonducellin bonducellin|7-hydroxy-4'-methoxyhomoisoflavone(bonducelline)|7-hydroxy-4'-methoxyhomoisoflavone(bonducelline)|bonducellin CID_14079439 CHEMBL450675 ZINC000014454949 COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O COcccccc6))/C=C\COccC\6=O))cccc6)O InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+ DLQSYZMPSWHYMW-XYOKQWHBSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1C(=Cc2ccccc2)COc2ccccc21 cOC;c/C=C(\C)C(=O)c;cO IMPPAT3_PHYID005090 CID_21679154 alpha-Caesalpin alpha caesalpin|alpha-caesalpin CID_21679154 CHEMBL252323 ZINC000028970193 CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C CC=O)O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6OC=O)C))))O)CC)C)CCC6=O))))))C InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22-,23+,24+/m0/s1 MESLDFVKOWKXTR-CUFXUFNESA-N CC1CCCC2CCC3CC4CCCC4CC3C12 OC1CCCC2CCC3CC4CCOC4CC3C12 O=C1CCCC2CCC3Cc4ccoc4CC3C12 CC(=O)OC;CO;coc;CC(=O)C IMPPAT3_PHYID005091 CID_21679153 epsilon-Caesalpin Epsilon-caesalpin CID_21679153 ZINC000166779889 CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@]([C@@H]1CC2)(C)O)O)(C)C CC=O)O[C@H][C@@H]OC=O)C)))CC[C@][C@@]6C)[C@H]Ccoccc5[C@@][C@@H]9CC%13)))C)O))))))))))O))C)C InChI=1S/C24H34O7/c1-13(25)30-19-12-21(3,4)24(28)9-7-15-17(22(24,5)20(19)31-14(2)26)11-18-16(8-10-29-18)23(15,6)27/h8,10,15,17,19-20,27-28H,7,9,11-12H2,1-6H3/t15-,17+,19+,20+,22+,23+,24-/m1/s1 SUJKNDTZWVVCQL-HMZQDCCASA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CCC2C(C1)CCC1CC3CCOC3CC12 c1cc2c(o1)CC1C(CCC3CCCCC31)C2 CC(=O)OC;coc;CO IMPPAT3_PHYID005092 CID_71440416 beta-Caesalpin beta-caesalpin|caesalpin beta CID_71440416 OC1C2C(Cc3c(C2(C)O)cco3)C2(C(C1O)(O)C(C)(C)CCC2=O)C OCCCCccC6C)O))cco5))))))CCC6O))O)CC)C)CCC6=O))))))C InChI=1S/C20H28O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,14-16,22-25H,5,7,9H2,1-4H3 DJANTOIZZWTJKS-UHFFFAOYSA-N CC1CCCC2CCC3CC4CCCC4CC3C12 OC1CCCC2CCC3CC4CCOC4CC3C12 O=C1CCCC2CCC3Cc4ccoc4CC3C12 CO;coc;CC(=O)C IMPPAT3_PHYID005093 CID_21679156 delta-Caesalpin δ-caesalpin CID_21679156 ZINC000166780122 O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1O)(O)C(C)(C)CC[C@@H]2O)C O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6O))O)CC)C)CC[C@@H]6O))))))C InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3/t11-,13-,14-,15+,16-,18-,19+,20+/m0/s1 UEXXTJMWLNVGOF-UNZQKMDISA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CCC2C(C1)CCC1CC3CCOC3CC12 c1cc2c(o1)CC1C(CCC3CCCCC31)C2 CO;coc IMPPAT3_PHYID005094 CID_101937720 Caesalpin F caesalpin-f CID_101937720 ZINC000238780725 CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@]([C@@H]1CC2)(C)O)O)(C)C CC=O)O[C@H][C@@H]OC=O)C)))[C@@H]OC=O)C)))C[C@][C@@]6C)[C@H]Ccoccc5[C@@][C@@H]9CC%13)))C)O))))))))))O))C)C InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1 DPGQCKFUTIWGSN-PQUAZHNMSA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CCC2C(C1)CCC1CC3CCOC3CC12 c1cc2c(o1)CC1C(CCC3CCCCC31)C2 CO;CC(=O)OC;coc IMPPAT3_PHYID005095 CID_72284 Chebulinic acid chebulinic acid|chebulinic-acid|chebulinic acid CID_72284 CHEBI:3584 ZINC000195763592 OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O OC=O)C[C@@H]C=O)O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cc[C@H]%13[C@H]O)C=O)Oc6ccc%10)O))O))))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 YGVHOSGNOYKRIH-FJPMMHPYSA-N CC1CC2CCCC3C(C)CC4C(CC(C)C5CCCCC5)CC(CCC(C)C5CCCCC5)C(CC(C)CC(C1)C23)C4CC(C)C1CCCCC1 OC1CC2CC(O)OC3C(COC(O)C4CCCCC4)OC(OC(O)C4CCCCC4)C(OC(O)C4CCCC(O1)C24)C3OC(O)C1CCCCC1 O=C1CC2CC(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc(c42)O1)C3OC(=O)c1ccccc1 CC(=O)O;COC(=O)C;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;CO;cOC(=O)C IMPPAT3_PHYID005096 CID_12305025 (-)-Leucofisetinidin (-)-leucofisetinidin CID_12305025 ZINC000059727703 Oc1ccc2c(c1)O[C@H]([C@@H]([C@H]2O)O)c1ccc(c(c1)O)O Occcccc6)O[C@H][C@@H][C@H]6O))O))cccccc6)O))O InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m0/s1 OFZBQQUVMQGHDJ-ZNMIVQPWSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID005097 CID_1491 2,4-Dihydroxybenzoic acid 2,4-dihydroxy benzoic acid|2,4-dihydroxybenzoic-acid|2,4-dihydroxy benzoic acid|2,4-dihydroxybenzoic acid|beta-resorcylic acid CID_1491 CHEMBL328910 ZINC000000388544 LU39SC9JYL SCHEMBL28080 MolPort-046-853-212 Oc1ccc(c(c1)O)C(=O)O Occcccc6)O))C=O)O InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID005098 CID_6428327 Khusimone Khusimone CID_6428327 O=C1CCC2[C@@]31CC[C@H](C3)C(C2=C)(C)C O=CCCC[C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11?,14-/m1/s1 BDHSOIIDXCBNPA-VBCZDQSUSA-N CC1CC2CCC3(C2)C(C)CCC13 CC1CC2CCC3(C2)C(O)CCC13 C=C1CC2CCC3(C2)C(=O)CCC13 CC(=O)C;C=C(C)C IMPPAT3_PHYID005099 CID_5458904 Caesalpinine A caesalpinine a CID_5458904 O=C1NC[C@H]2CN(C(=O)[C@H]2[C@@H](c2ccccc2)O)CCCCN[C@H](C1)c1ccccc1 O=CNC[C@H]CNC=O)[C@H]5[C@@H]cccccc6))))))O))))CCCCN[C@H]C%13)cccccc6 InChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1 SHBCCFGHZDXOET-XWVZOOPGSA-N CC1CCC2CC(CCCCCC(C3CCCCC3)C1)C(C)C2CC1CCCCC1 OC1CC(C2CCCCC2)NCCCCN2CC(CN1)C(CC1CCCCC1)C2O O=C1CC(c2ccccc2)NCCCCN2CC(CN1)C(Cc1ccccc1)C2=O CNC(=O)C;CN(C)C(=O)C;CO;CNC IMPPAT3_PHYID005100 CHEMSPIDER_4474989 Celallocinnine celallocinnine|celallocinnine O=C1NCCCN(CCCCNC(C1)c1ccccc1)C(=O)/C=C\c1ccccc1 O=CNCCCNCCCCNCC%13)cccccc6))))))))))))C=O)/C=C\cccccc6 InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14- OROFOUPCOTVAJQ-PFONDFGASA-N CC1CCCCC(C(C)CCC2CCCCC2)CCCCCC(C2CCCCC2)C1 OC1CC(C2CCCCC2)NCCCCN(C(O)CCC2CCCCC2)CCCN1 O=C1CC(c2ccccc2)NCCCCN(C(=O)C=Cc2ccccc2)CCCN1 CNC(=O)C;c/C=C\C(=O)N(C)C;CNC IMPPAT3_PHYID005101 CID_5352000 Myricetin 3-rhamnoside myricetin-3-o-l-rhamnoside|myricetin-3-rhamnoside CID_5352000 CHEMBL1599224 SCHEMBL22788153 Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C)C(C(C1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))OCOCC)CCC6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 DCYOADKBABEMIQ-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cOC(C)OC;CO IMPPAT3_PHYID005102 CID_5192 Sebacic acid Sebacic acid|1,10-decanedioic|1,10-decanedioic acid CID_5192 CHEMBL1232164 CHEBI:41865 ZINC000001531045 97AN39ICTC SCHEMBL3977 MolPort-001-783-819 OC(=O)CCCCCCCCC(=O)O OC=O)CCCCCCCCC=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID005103 CHEMSPIDER_25053646 Tannin B Tannin B Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)[C@@H]1c3c(O[C@](O2)([C@@H]1O)c1ccc(c(c1)O)O)cc(c1c3O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))[C@@H]ccO[C@]O8)[C@@H]6O))cccccc6)O))O)))))))cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))))))))O))cccccc6)O))O InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49+,50-,52-,53-,54-,55-,56-,59-,60+/m1/s1 VFVVDFLDUBZQGX-RRHNGELWSA-N C1CCC(C2CC3CCCCC3C(C3CCC4CC5(C6CCCCC6)CC6CCC7C(C8CCCC9CCC(C%10CCCCC%10)CC98)CC(C8CCCCC8)CC7C6C(C5)C4C3)C2)CC1 C1CCC(C2CC(C3CCC4OC5(C6CCCCC6)CC(C4C3)C3C(CCC4C(C6CCCC7CCC(C8CCCCC8)OC76)CC(C6CCCCC6)OC43)O5)C3CCCCC3O2)CC1 c1ccc(C2CC(c3ccc4c(c3)C3CC(c5ccccc5)(O4)Oc4ccc5c(c43)OC(c3ccccc3)CC5c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;cO[C@](c)(C)Oc;CO IMPPAT3_PHYID005104 CID_3010100 4'-Hydroxy-5,6,7,8-tetramethoxyflavone 4'-methylisoliquiritigenin|Flavone, 4'-hydroxy-5,6,7,8-tetramethoxy CID_3010100 CHEMBL479077 CHEBI:175602 ZINC000014645384 5VK8D4E73X SCHEMBL2622796 COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O COccOC))coccc=O)c6cc%10OC)))OC))))))cccccc6))O InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3 IECRXMSGDFIOEY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID005105 CID_73353608 (E)-7-hydroxy-8-methoxy-3-(4-methoxybenzylidene)chroman-4-one 8-methoxy-bonducellin|8-methoxybonducellin|8-methoxybonducellin CID_73353608 CHEMBL2408720 ZINC000013327557 MolPort-035-705-952 COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2OC)O COcccccc6))/C=C\COccC\6=O))cccc6OC)))O InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9+ WOXQROZUZURVHX-FMIVXFBMSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1C(=Cc2ccccc2)COc2ccccc21 cOC;c/C=C(\C)C(=O)c;cO IMPPAT3_PHYID005106 CID_70698372 Pulcherrimin pulcherrimin|Pulcherrimin CID_70698372 CC(Cc1c(O)[n+](O)c(c([n+]1O)O)CC(C)C)C.[Fe].[Fe] CCCccO)[n+]O)cc[n+]6O))O))CCC)C))))))))C.[Fe].[Fe] InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/p+2 PMIFRQOTQQDTGH-UHFFFAOYSA-P C1CCCCC1 C1CNCCN1 c1c[nH+]cc[nH+]1 cO;c[n+](O)c;[Fe] IMPPAT3_PHYID005107 CID_6441173 Pulcherralpin pulcherralpin CID_6441173 CHEMBL455618 ZINC000044359930 COC(=O)C[C@@H]1C(=O)C[C@H]2[C@H]([C@H]1C)[C@@H](O)[C@H]([C@@]1([C@]2(C)CCCC1(C)C)O)OC(=O)/C=C/c1ccccc1 COC=O)C[C@@H]C=O)C[C@H][C@H][C@H]6C))[C@@H]O)[C@H][C@@][C@]6C)CCCC6C)C))))))O))OC=O)/C=C/cccccc6 InChI=1S/C30H40O7/c1-18-20(16-24(33)36-5)22(31)17-21-25(18)26(34)27(30(35)28(2,3)14-9-15-29(21,30)4)37-23(32)13-12-19-10-7-6-8-11-19/h6-8,10-13,18,20-21,25-27,34-35H,9,14-17H2,1-5H3/b13-12+/t18-,20-,21-,25-,26+,27+,29+,30+/m0/s1 QDVSQQYDMLUPGR-OFYFIDOVSA-N CC(CCC1CCCCC1)CC1CC2CCC(C)CC2C2CCCCC12 OC1CCC2CC(OC(O)CCC3CCCCC3)C3CCCCC3C2C1 O=C1CCC2CC(OC(=O)C=Cc3ccccc3)C3CCCCC3C2C1 COC(C)=O;CC(=O)C;CO;c/C=C/C(=O)OC IMPPAT3_PHYID005108 CID_44260092 6-Methoxypulcherrimin 6-methoxypulcherrimin|6-methoxypulcherrimin CID_44260092 ZINC000014683292 COc1cc2oc3-c4ccc5c(c4COc3c(=O)c2c(c1OC)O)OCO5 COcccoc-cccccc6COc%10c=O)c%14cc%18OC)))O))))))))OCO5 InChI=1S/C19H14O8/c1-22-12-5-11-13(14(20)18(12)23-2)15(21)19-17(27-11)8-3-4-10-16(26-7-25-10)9(8)6-24-19/h3-5,20H,6-7H2,1-2H3 KRPNMZQYEXAVOD-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCC3CCC12 OC1C2CCCCC2OC2C3CCC4OCOC4C3COC12 O=c1c2c(oc3ccccc13)-c1ccc3c(c1CO2)OCO3 cOC;coc;c=O;cO;c1cOCO1 IMPPAT3_PHYID005109 CID_1201530 (-)-trans-Pinocarveol e-pinocarveol CID_1201530 CHEBI:83263 ZINC000000968034 Q1Q22IWX84 SCHEMBL891743 MolPort-002-525-311 C=C1[C@H](O)C[C@@H]2C[C@H]1C2(C)C C=C[C@H]O)C[C@@H]C[C@H]6C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1 LCYXQUJDODZYIJ-DJLDLDEBSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CO IMPPAT3_PHYID005110 CID_10337542 2'-Hydroxy-2,3,4',6'-tetramethoxychalcone 2'-hydroxy-2,3,4',6'-tetramethoxychalcone CID_10337542 CHEMBL1254091 ZINC000004252738 SCHEMBL5426849 MolPort-009-754-940 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1OC)OC COcccO)ccc6)OC)))C=O)/C=C/cccccc6OC)))OC InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+ LYUYMCWIWGASRX-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID005111 CID_36689482 (6aS,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol brazilin|brasilin CID_36689482 ZINC000001648165 Oc1ccc2c(c1)OC[C@]1([C@H]2c2cc(O)c(cc2C1)O)O Occcccc6)OC[C@][C@H]6cccO)ccc6C9)))O))))))O InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16-/m1/s1 UWHUTZOCTZJUKC-HZPDHXFCSA-N C1CCC2C(C1)CCC1CC3CCCCC3C12 C1CCC2C(C1)CC1COC3CCCCC3C12 c1ccc2c(c1)CC1COc3ccccc3C21 cO;cOC;CO IMPPAT3_PHYID005112 CID_10786 D-erythro-Pentose, 2-deoxy- 2-deoxyribose CID_10786 CHEBI:131350 SCHEMBL477499 MolPort-006-109-306 OC(C(CO)O)CC=O OCCCO))O))CC=O InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2 ASJSAQIRZKANQN-UHFFFAOYSA-N CO;CC=O IMPPAT3_PHYID005113 CID_439192 L-Sorbose l-sorbose|sorbose CID_439192 CHEBI:48649 SCHEMBL3137590 MolPort-004-963-494 OCC1(O)OC[C@@H]([C@H]([C@@H]1O)O)O OCCO)OC[C@@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(C)(O)C IMPPAT3_PHYID005114 CID_128001 Protosappanin A protosappanin a|Protosappanin A|protosappanin a|Protosappanin A CID_128001 CHEMBL447427 CHEBI:69202 SCHEMBL168054 MolPort-044-726-779 O=C1COc2cc(O)ccc2-c2c(C1)cc(O)c(c2)O O=CCOcccO)ccc6-ccC%12)ccO)cc6)O InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2 MUKYVRVYBBYJSI-UHFFFAOYSA-N CC1CCC2CCCCC2C2CCCCC2C1 OC1COC2CCCCC2C2CCCCC2C1 O=C1COc2ccccc2-c2ccccc2C1 CC(=O)C;cOC;cO IMPPAT3_PHYID005115 CID_13846690 (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol protosappanin b|Protosappanin B|protosappanin b CID_13846690 ZINC000014681317 MolPort-039-052-336 OC[C@]1(O)COc2cc(O)ccc2-c2c(C1)cc(O)c(c2)O OC[C@]O)COcccO)ccc6-ccC%12)ccO)cc6)O InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1 QRTYTQTVJQUCEP-INIZCTEOSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2C(C1)CCCOC1CCCCC12 c1ccc2c(c1)CCCOc1ccccc1-2 CO;cOC;cO IMPPAT3_PHYID005116 CID_13846692 Protosappanin C protosappanin c|Protosappanin C CID_13846692 ZINC000014681323 O=C[C@]1(O)COc2cc(O)ccc2-c2c(C1)cc(O)c(c2)O O=C[C@]O)COcccO)ccc6-ccC%12)ccO)cc6)O InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1 QNHPMVBTMIUVRU-INIZCTEOSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2C(C1)CCCOC1CCCCC12 c1ccc2c(c1)CCCOc1ccccc1-2 CC=O;CO;cOC;cO IMPPAT3_PHYID005117 CID_13846649 Sappanol sappanol|Sappanol CID_13846649 CHEMBL477779 ZINC000013481874 SCHEMBL166681 MolPort-000-881-238 Oc1ccc2c(c1)OC[C@]([C@H]2O)(O)Cc1ccc(c(c1)O)O Occcccc6)OC[C@][C@H]6O))O)Ccccccc6)O))O InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1 MPGFEHZDABUJFR-JKSUJKDBSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(CC2COC3CCCCC3C2)CC1 c1ccc(CC2COc3ccccc3C2)cc1 cO;cOC;CO IMPPAT3_PHYID005118 CAS_26696-13-9 Caesalpin P caesalpin p O=C1COc2cc(O)ccc2C(=O)c2c(C1)cc(O)c(c2)O O=CCOcccO)ccc6C=O)ccC%13)ccO)cc6)O InChI=1S/C16H12O6/c17-9-1-2-11-15(5-9)22-7-10(18)3-8-4-13(19)14(20)6-12(8)16(11)21/h1-2,4-6,17,19-20H,3,7H2 FJGNEWVNLUZEIN-UHFFFAOYSA-N CC1CCC2CCCCC2C(C)C2CCCCC2C1 OC1COC2CCCCC2C(O)C2CCCCC2C1 O=C1COc2ccccc2C(=O)c2ccccc2C1 CC(=O)C;cOC;cO;cC(=O)c IMPPAT3_PHYID005119 CID_5319493 Sappanchalcone sappanchalcone|Sappanchalcone CID_5319493 CHEMBL476986 CHEBI:66172 ZINC000005999049 SCHEMBL2835459 MolPort-029-887-087 COc1cc(O)ccc1C(=O)/C=C/c1ccc(c(c1)O)O COcccO)ccc6C=O)/C=C/cccccc6)O))O InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+ JVGNTXGHBHMJDO-QHHAFSJGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID005120 CID_127260 Caesalpin J caesalpin j|caesalpin J;P|Caesalpin J CID_127260 COC1C2(O)COC3=CC(=O)C=CC13c1c(C2)cc(c(c1)O)O COCCO)COC=CC=O)C=CC%106ccC%12)cccc6)O))O InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3 GUHDLXNWTKIBDJ-UHFFFAOYSA-N CC1CCC23CC(CCC2C1)CC1CCCCC13 OC1CCC23CC(COC2C1)CC1CCCCC13 O=C1C=CC23CC(COC2=C1)Cc1ccccc13 COC;CO;COC1=CC(=O)C=CC1;cO IMPPAT3_PHYID005121 CID_13846650 Episappanol episappanol|episappanol CID_13846650 Oc1ccc2c(c1)OC[C@]([C@@H]2O)(O)Cc1ccc(c(c1)O)O Occcccc6)OC[C@][C@@H]6O))O)Ccccccc6)O))O InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16-/m1/s1 MPGFEHZDABUJFR-HZPDHXFCSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(CC2COC3CCCCC3C2)CC1 c1ccc(CC2COc3ccccc3C2)cc1 cO;cOC;CO IMPPAT3_PHYID005122 CID_13888974 4-O-Methylepisappanol 4-o-methyl-episappanol CID_13888974 SCHEMBL13982627 MolPort-044-754-167 CO[C@@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O CO[C@@H]cccccc6OC[C@]%10O)Ccccccc6)O))O)))))))))))O InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1 HHDPKXQKOWHDNA-IAGOWNOFSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(CC2COC3CCCCC3C2)CC1 c1ccc(CC2COc3ccccc3C2)cc1 COC;cOC;CO;cO IMPPAT3_PHYID005123 CID_44443280 7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one 7-hydroxy-3-(4’-hydroxybenzylidene)-chroman-4-one|7-hydroxy-3-(4'-hydroxybenzylidene)-chroman-4-one CID_44443280 CHEMBL250414 ZINC000014454948 MolPort-035-683-127 Oc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O Occcccc6))/C=C\COccC\6=O))cccc6)O InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+ CWFKSHWAQPOKQP-YRNVUSSQSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1C(=Cc2ccccc2)COc2ccccc21 cO;c/C=C(\C)C(=O)c;cOC IMPPAT3_PHYID005124 CID_13888976 sappanone B sappanone-b CID_13888976 CHEMBL477778 SCHEMBL13982626 Oc1ccc2c(c1)OC[C@](C2=O)(O)Cc1ccc(c(c1)O)O Occcccc6)OC[C@]C6=O))O)Ccccccc6)O))O InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1 BTLMXNHNFFXBHW-MRXNPFEDSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1Cc1ccccc1 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID005125 CID_57396358 3-Deoxysappanone B 3-deoxysappanone-b CID_57396358 CHEMBL1916186 ZINC000013481927 Oc1ccc2c(c1)OC[C@@H](C2=O)Cc1ccc(c(c1)O)O Occcccc6)OC[C@@H]C6=O))Ccccccc6)O))O InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1 KCUXSQJYIWEGRG-JTQLQIEISA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1Cc1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID005126 CID_13888973 4-O-methylsappanol 4-o-methylsappanol|4-O-Methylsappanol CID_13888973 CHEMBL477780 ZINC000013341367 MolPort-039-052-647 CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O CO[C@H]cccccc6OC[C@]%10O)Ccccccc6)O))O)))))))))))O InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1 HHDPKXQKOWHDNA-DLBZAZTESA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(CC2COC3CCCCC3C2)CC1 c1ccc(CC2COc3ccccc3C2)cc1 COC;cOC;CO;cO IMPPAT3_PHYID005127 CID_192761 Tetraacetylbrazilin tetraacetylbrazilin CID_192761 CC(=O)Oc1ccc2c(c1)OCC1(C2c2cc(OC(=O)C)c(cc2C1)OC(=O)C)OC(=O)C CC=O)Occcccc6)OCCC6cccOC=O)C)))ccc6C9)))OC=O)C))))))))OC=O)C InChI=1S/C24H22O9/c1-12(25)30-17-5-6-18-20(8-17)29-11-24(33-15(4)28)10-16-7-21(31-13(2)26)22(32-14(3)27)9-19(16)23(18)24/h5-9,23H,10-11H2,1-4H3 QTWIUPRYNALMAA-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC3CCCCC3C12 C1CCC2C(C1)CC1COC3CCCCC3C12 c1ccc2c(c1)CC1COc3ccccc3C21 cOC(C)=O;cOC;COC(C)=O IMPPAT3_PHYID005128 CID_9813266 2,4,5-Trimethoxy cinnamaldehyde 2,4,5-trimethoxycinnamaldehyde CID_9813266 CHEMBL2299416 SCHEMBL975613 O=C/C=C/c1cc(OC)c(cc1OC)OC O=C/C=C/cccOC))ccc6OC))))OC InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4+ DNAVOCNYHNNEQI-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC IMPPAT3_PHYID005129 CID_442670 Cajanol cajanol CID_442670 U192S21MNA SCHEMBL571648 COc1cc(O)c2c(c1)OCC(C2=O)c1ccc(cc1OC)O COcccO)ccc6)OCCC6=O))cccccc6OC))))O InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3 RYYWWFXWFMYKJM-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cO;cC(=O)C IMPPAT3_PHYID005130 CID_72304 Isoflavone 3-phenyl-4h-1-benzopyran-4-one|isoflavone CID_72304 CHEMBL366460 CHEBI:18220 ZINC000000895390 OVO2KUW8H8 SCHEMBL8028 MolPort-005-934-033 O=c1c(coc2c1cccc2)c1ccccc1 O=cccocc6cccc6))))))))cccccc6 InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H GOMNOOKGLZYEJT-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 c=O;coc IMPPAT3_PHYID005131 CID_634867 2'-O-Methylcajanone 2'-0'methylcajanone|2'-o-me-cajanone|2'-o-methylcajanone|2'-o-methyl-cajanone CID_634867 CHEBI:175518 COc1cc(O)c(cc1C1COc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)CC=C(C)C COcccO)ccc6CCOccC6=O))cO)ccc6)OCC=C6))C)C)))))))))))))CC=CC)C InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3 REBVXJPVOISSEO-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=C1c2cc3c(cc2OCC1c1ccccc1)OCC=C3 cOC;cO;cC(=O)C;cC=CC;CC=C(C)C IMPPAT3_PHYID005132 CID_42607935 Cajaflavanone cajaflavanone|cajaflavanone CID_42607935 CHEBI:175259 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)CC(O2)c1ccc(cc1)O)C CC=CCccOCC)C)C=Cc6ccc%10O))C=O)CCO6)cccccc6))O)))))))))))))))))))C InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3 TXWYWZHIUMRYOS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 CC=C(C)C;cOC;cC=CC;cO;cC(=O)C IMPPAT3_PHYID005133 CID_85977017 Cajaquinone cajaquinone|anthraquinone-cajaquinone CID_85977017 CHEBI:174710 ZINC000014814194 COc1cc(O)cc2c1C(=O)c1cc(O)c(cc1C2=O)C COcccO)ccc6C=O)cccO)ccc6C%10=O))))C InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)18)16(20)14-11(15(9)19)4-8(17)5-13(14)21-2/h3-6,17-18H,1-2H3 LKVVBLXHWZXDHZ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID005134 CID_44257320 Cajaisoflavone cajaisoflavone CID_44257320 CHEBI:176138 ZINC000013382491 COc1cc(O)c(c(c1c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)O)CC=C(C)C COcccO)ccc6ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))O))CC=CC)C InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3 ZCGBVHBPKBFGFW-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cOC;cO;coc;c=O;cC=CC;CC=C(C)C IMPPAT3_PHYID005135 CID_5281706 Cajanin cajanin CID_5281706 CHEMBL469630 CHEBI:70036 ZINC000005998758 SCHEMBL4271897 MolPort-039-052-664 COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1O)O COcccO)ccc6)occc6=O))cccccc6O)))O InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3 ALFNTRJPGFNJQV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005136 CID_9900754 Longistyline A longistylin a|Longistylin A|longistylin a CID_9900754 SCHEMBL6230110 COc1cc(/C=C/c2ccccc2)cc(c1CC=C(C)C)O COccc/C=C/cccccc6))))))))ccc6CC=CC)C)))))O InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ MPDBOKIOROLWQP-ZHACJKMWSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c;CC=C(C)C;cO IMPPAT3_PHYID005137 CID_6446720 Longistylin C longistylin c CID_6446720 CHEMBL445702 CHEBI:169155 ZINC000012153774 SCHEMBL6232761 MolPort-035-706-529 COc1cc(O)cc(c1CC=C(C)C)/C=C/c1ccccc1 COcccO)ccc6CC=CC)C)))))/C=C/cccccc6 InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ NFAWEPOBHKEHPO-ZHACJKMWSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;cO;CC=C(C)C;c/C=C/c IMPPAT3_PHYID005138 CID_321346 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one Flavone, 5-hydroxy-7,4'-dimethoxy|naringenin-7,4'-dimethyl ether CID_321346 CHEMBL462909 CHEBI:157737 SCHEMBL16710295 COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC COcccccc6))CCC=O)ccO6)cccc6O)))OC InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3 CKEXCBVNKRHAMX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID005139 CID_5282074 2'-Hydroxygenistein 2-hydroxygenistein|2'-hydroxygenistein|2’-hydroxygenistein|2'-hydroxy-genistein|2'-hydroxy-genistein CID_5282074 CHEMBL6665 CHEBI:70031 ZINC000006525249 1R3U5726T2 SCHEMBL73356 MolPort-001-742-684 Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O Occcccc6)O))ccoccc6=O))cO)ccc6)O InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H GSSOWCUOWLMMRJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005140 CID_10465540 Methyl 1-methoxy-1H-indole-3-carboxylate isoflavonoid phytoalexin|phytoalexin|phytoalexin CID_10465540 CHEMBL318151 ZINC000014517111 SCHEMBL1849453 COC(=O)c1cn(c2c1cccc2)OC COC=O)ccncc5cccc6))))))OC InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3 JAAYVMHPQAMBJS-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC(=O)OC;cn(OC)c IMPPAT3_PHYID005141 CID_325518 Cajanone cajanone|cajanone CID_325518 CHEMBL1968439 CHEBI:175382 CC(=CCc1cc(c(cc1O)O)C1COc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)C CC=CCcccccc6O)))O))CCOccC6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3 BAKSOIVZFARRJC-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=C1c2cc3c(cc2OCC1c1ccccc1)OCC=C3 CC=C(C)C;cO;cOC;cC(=O)C;cC=CC IMPPAT3_PHYID005142 CID_9803310 Eburicol 24-methylene-24-dihydrolanosterol|obtusifoldienol|Obtusifoldienol|24-methylene-lanost-8-en-3β-ol|24-methylenelanost-8-en-3β-ol CID_9803310 CHEMBL1644796 CHEBI:70315 ZINC000005440303 SCHEMBL4169147 MolPort-028-599-899 CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CCC=C)CC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 XJLZCPIILZRCPS-ANMPWZFDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID005143 CID_13920164 Cyclobranol cyclobranol CID_13920164 CHEMBL225817 ZINC000028646758 SCHEMBL1653290 CC(=C(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C))C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 CIBNJPPYSPYHDB-UEBIAWITSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(C)=C(C)C;CO IMPPAT3_PHYID005144 CID_12442794 Simiarenol simiarenol|Simiarenol|simiarenol. CID_12442794 CHEBI:81371 ZINC000056874814 6OU4M247SJ SCHEMBL2337338 MolPort-035-706-328 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CC[C@@H](C1(C)C)O)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C)))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 XVXPXUMUGATHPD-JMJRLLIOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID005145 CID_12580 4-Propylphenol p-hydroxyphenylpropane CID_12580 CHEMBL35297 CHEBI:34434 ZINC000001692500 H27VG833JY SCHEMBL52058 MolPort-001-790-225 CCCc1ccc(cc1)O CCCcccccc6))O InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3 KLSLBUSXWBJMEC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID005146 CID_3033836 Stearate octadecanoate|stearate CID_3033836 CHEBI:25629 CCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 QIQXTHQIDYTFRH-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID005147 CID_5461017 Arachidate arachidate CID_5461017 CHEBI:32360 CCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 VKOBVWXKNCXXDE-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID005148 CID_101324778 Atylosol atylosol CID_101324778 ZINC000015114969 COc1c(CC=C(C)C)cc(cc1O)c1ccccc1 COccCC=CC)C))))cccc6O)))cccccc6 InChI=1S/C18H20O2/c1-13(2)9-10-15-11-16(12-17(19)18(15)20-3)14-7-5-4-6-8-14/h4-9,11-12,19H,10H2,1-3H3 BPYROWNEDJMLOJ-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID005149 CID_558123 2-Hepten-4-one, 6-hydroxy-2-methyl-6-(4-methyl-3-cyclohexen-1-yl)- alpha-bisabolone CID_558123 CC(=CC(=O)CC(C1CCC(=CC1)C)(O)C)C CC=CC=O)CCCCCC=CC6))C)))))O)C)))))C InChI=1S/C15H24O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5,9,13,17H,6-8,10H2,1-4H3 WDXJULFVOJUQJU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID005150 CID_119057415 Arvoside A arvoside a CID_119057415 ZINC000044387337 157SJB0346 CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2[C@@](C)(CC3)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C CC[C@@H]CC[C@H][C@][C@H]6[C@H]3[C@@]C)CC6))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))))))C)))))C InChI=1S/C21H36O5/c1-10(2)13-7-6-11(3)21-9-8-20(5,18(21)14(13)21)26-19-17(24)16(23)15(22)12(4)25-19/h10-19,22-24H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18+,19+,20-,21-/m1/s1 BKKOWVSRAGJQRQ-JOPJLWLRSA-N C1CCC(CC2CCC34CCCCC3C24)CC1 C1CCC(OC2CCC34CCCCC3C24)OC1 C1CCC(OC2CCC34CCCCC3C24)OC1 CO[C@@H](C)OC;CO IMPPAT3_PHYID005151 CID_44567052 Epicubebol glycoside epicubebol glycoside CID_44567052 CHEMBL463058 CC([C@@H]1CC[C@H](C23[C@H]1[C@H]2[C@@](C)(CC3)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C CC[C@@H]CC[C@H]C[C@H]6[C@H]3[C@@]C)CC6))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))))))C)))))C InChI=1S/C21H36O5/c1-10(2)13-7-6-11(3)21-9-8-20(5,18(21)14(13)21)26-19-17(24)16(23)15(22)12(4)25-19/h10-19,22-24H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18+,19+,20-,21?/m1/s1 BKKOWVSRAGJQRQ-QAASZDOASA-N C1CCC(CC2CCC34CCCCC3C24)CC1 C1CCC(OC2CCC34CCCCC3C24)OC1 C1CCC(OC2CCC34CCCCC3C24)OC1 CO[C@@H](C)OC;CO IMPPAT3_PHYID005152 CID_71677436 Arvensoside B arvensoside b CID_71677436 ZINC000253497159 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1 KZIQZLSHACGNHX-LWXDAUFYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CC(=O)O;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID005153 CID_9803424 Brein brein CID_9803424 ZINC000070455600 PP71V71841 SCHEMBL1396508 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1 VJFLMYRRJUWADI-HCHYAELYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005154 CID_461835 Lup-20(29)-ene-3,16-diol, (3beta,16beta)- calenduladiol CID_461835 CHEMBL462795 ZINC000044386973 5F669S8218 SCHEMBL1251536 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)C[C@@H]%10O))))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 AJBZENLMTKDAEK-SKESNUHASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID005155 CID_3439408 Calenduloside A calenduloside a CID_3439408 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51) WIGHCPZBXOGLKE-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1 CO;CC(=O)O;COC(OC)C;COC(C)OC;CC=C(C)C IMPPAT3_PHYID005156 CID_397486 Faradiol faradiol|Faradiol CID_397486 CHEMBL1977035 ZINC000073257568 MolPort-039-338-465 CC1=CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=CC[C@][C@@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1 BNHIQKVOPNHQKO-ZPWDLUOLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO;CC=C(C)C IMPPAT3_PHYID005157 CID_5281252 Rubixanthin rubixanthin|Rubixanthin CID_5281252 CHEBI:8907 ZINC000008221265 0PWJ89032Q SCHEMBL43266 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 ABTRFGSPYXCGMR-AXXBKCDFSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C)C;CC=C(C)C IMPPAT3_PHYID005158 CID_4316934 Calenduloside B calenduloside b CID_4316934 CHEBI:142255 MolPort-007-980-804 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3 NAIMCEFAGOEXSH-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID005159 CID_71587192 Calenduloside C calenduloside c CID_71587192 ZINC000255252983 K5B114517J OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 OGKRHYLZKFTGGO-RHFDSUMBSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID005160 CID_91617917 Calenduloside D calenduloside d CID_91617917 836A2PAK5H OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1 MROYUZKXUGPCPD-QOLOFGRVSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID005161 CID_176079 Calenduloside E calenduloside e|polysciasaponin p7|calenduloside e (3-o-β-d-glucoronopyranosyl oleanolic acid )|calenduloside e (3-o-β-d-glucoronopyranosyl oleanolic acid )|Polysciasaponin P7|saponin a(calenduloside e) CID_176079 CHEMBL446866 CHEBI:37658 ZINC000008234238 184358RYCU MolPort-046-836-916 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 IUCHKMAZAWJNBJ-RCYXVVTDSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID005162 CID_44566264 Calenduloside G calenduloside g CID_44566264 CHEMBL503302 ZINC000095542971 86D3U3JCL7 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 BQPYEFAVIPEQIK-AGCVEWRESA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID005163 CID_44566500 Calenduloside H calenduloside h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nChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 QZMAEZWZCGBZFK-AOJWCAIYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID005164 CID_7157118 (3S,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol cholestanol CID_7157118 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@@H]6CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 QYIXCDOBOSTCEI-PNIPQYGLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID005165 CID_5283638 Clerosterol clerosterol CID_5283638 CHEMBL252365 CHEBI:166817 ZINC000028967263 SCHEMBL598225 MolPort-044-754-061 CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 GHGKPLPBPGYSOO-FBZNIEFRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID005166 CID_12895797 Isofucosterol glucoside isofucosterol glucoside|Isofucosterol glucoside CID_12895797 CHEBI:172750 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CCC3C(CC/C(=C\C)/C(C)C)C)C)C2)C)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CCC/C=C\C))/CC)C)))))C))))))C))))))))C6))C))))))CCC6O))O))O InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7+ FHEBKVQDISXEGI-QPJQQBGISA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;COC(OC)C;CC=C(C)C;C/C=C(\C)C IMPPAT3_PHYID005167 CID_5273648 Ursadiol ursadiol|Ursadiol CID_5273648 ZINC000033816140 3D089V7L0K O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3([C@H](C[C@@]12C)O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6[C@H]C[C@@]%14%10C)))O))C)))))))))))C)))))C InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 RTLXJEJRLWILSU-GWNGJUQLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;CC(=C(C)C)C IMPPAT3_PHYID005168 CID_24204448 Isorhamnetin-3-O-neohesperidoside isorhamnetin-3-o-neohesperidoside|Isorhamnetin-3-O-neohesperidoside CID_24204448 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)O)))))))cccccc6)O))OC)))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 HDBLGMREZKSBMK-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;COC(C)OC;cOC(C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID005169 CID_14238620 Calendoflaside calendoflaside CID_14238620 CHEBI:176225 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))O InChI=1S/C28H32O15/c1-9-18(32)21(35)23(37)27(39-9)43-26-22(36)19(33)10(2)40-28(26)42-25-20(34)17-14(31)7-12(29)8-16(17)41-24(25)11-4-5-13(30)15(6-11)38-3/h4-10,18-19,21-23,26-33,35-37H,1-3H3 FZQRUXCCSWOZFJ-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cOC(C)OC;COC(C)OC IMPPAT3_PHYID005170 CID_5491657 Quercetin 3-neohesperidoside quercetin 3-neohesperidoside|calendoflavobioside|quercetin 3-rhamnosylglucoside CID_5491657 CHEBI:143037 ZINC000195808171 MolPort-046-790-519 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 FYBMGZSDYDNBFX-GXPPAHCZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID005171 CAS_1242085-06-8 12-Ursene-3,6,21-triol 12-ursene-3,6,21-triol C[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C[C@@H]C[C@H]O)[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1 BEGONBGYCMTFIR-RZAVEIDBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005172 CID_10478550 Arnidenediol arnadiol CID_10478550 ZINC000102229593 B94L6R1Z6C C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C=CCC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 IOPDFSGGBHSXSV-IMLFCHQCSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CO;C=C(C)C IMPPAT3_PHYID005173 CID_2734086 alpha-Tocopherolquinone alpha-tocoquinone|alpha tocopherolquinone|alpha-tocopherolquinone|α-tocopherolquinone|alpha-tocopherylquinone|tocopherylquinone,alpha CID_2734086 CHEMBL1223852 ZINC000008214693 ZO763K43XR SCHEMBL3045963 MolPort-023-220-687 C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]CCC=CC)C=O)C=CC6=O))C))C)))))))O)C InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 LTVDFSLWFKLJDQ-IEOSBIPESA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=C(C)C(=O)C(C)=C(C)C1=O;CO IMPPAT3_PHYID005174 CID_9887390 eta-Tocopherol 7-methyltocol CID_9887390 7NW19FA2G7 SCHEMBL2322421 CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)cc(c(c2)O)C CCCCCCCCCCC)C)))))C)))))CCCCC)CCccO6)cccc6)O))C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3 PZZKGQBMBVYPGR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID005175 CID_5370832 6,8-Nonadien-2-one, 6-methyl-5-(1-methylethylidene)- 6,8-nonadien-2-one,6-methyl-5-(1-methylethylidene) CID_5370832 C=C/C=C(/C(=C(C)C)CCC(=O)C)\C C=C/C=C/C=CC)C))CCC=O)C)))))\C InChI=1S/C13H20O/c1-6-7-11(4)13(10(2)3)9-8-12(5)14/h6-7H,1,8-9H2,2-5H3/b11-7+ KUZCXMAGIONJAL-YRNVUSSQSA-N C=C/C=C(\C)C(C)=C(C)C;CC(C)=O IMPPAT3_PHYID005176 CID_14899745 4-Methyl-1,3-nonadiene 4-methyl-1,3-nonadiene CID_14899745 C/C(=C\C=C)/CCCCC C/C=C\C=C)))/CCCCC InChI=1S/C10H18/c1-4-6-7-9-10(3)8-5-2/h5,8H,2,4,6-7,9H2,1,3H3/b10-8+ KCEWUAAXLWIJBN-CSKARUKUSA-N C=C/C=C(\C)C IMPPAT3_PHYID005177 CID_11116225 5-Methoxy-2,3-dihydro-1-benzofuran 5-methoxy-2,3-dihydrobenzofuran CID_11116225 ZINC000028580496 SCHEMBL3716710 MolPort-004-847-922 COc1ccc2c(c1)CCO2 COcccccc6)CCO5 InChI=1S/C9H10O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-3,6H,4-5H2,1H3 BEUYIWOWEBGZHX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 cOC IMPPAT3_PHYID005178 CID_5362910 2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]oxirane farnesene epoxide,e|Farnesene epoxide, E- CID_5362910 SCHEMBL16182528 C/C(=C\CCC(=C)C1CO1)/CCC=C(C)C C/C=C\CCC=C)CCO3)))))))/CCC=CC)C InChI=1S/C15H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)15-11-16-15/h7,9,15H,4-6,8,10-11H2,1-3H3/b13-9+ HNYSBTOKKSTMIG-UKTHLTGXSA-N C1CC1 C1CO1 C1CO1 C/C=C(\C)C;C=C(C)C1CO1;CC=C(C)C IMPPAT3_PHYID005179 CID_5281534 alpha-Sinensal alpha-sinensal|α-sinensal|α-sinensals|alpha-sinensal|alpha-Sinensal CID_5281534 CHEBI:10332 ZINC000004098303 5SEZ02PE9O SCHEMBL713640 C=C/C(=C/C/C=C(/CC/C=C(/C=O)\C)\C)/C C=C/C=C/C/C=C/CC/C=C/C=O))\C)))))\C)))))/C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ PFSTYGCNVAVZBK-JQGMZEBDSA-N C=C/C(C)=C/C;C/C=C(/C)C;C/C=C(\C)C=O IMPPAT3_PHYID005180 CID_3931 9,12-Octadecadienoic acid octadeca-9,12-dienoic acid|9, 12 octadecadienoic acid†|9,12- octadecadienoic acid|9,12-octadecenoic acid|9,12, octadecenoic acid (linoleic)|9,12-Octadecadienoic Acid CID_3931 CHEBI:92157 CCCCCC=CCC=CCCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-UHFFFAOYSA-N CC=CC;CC(=O)O IMPPAT3_PHYID005181 CID_5283384 9,12,15-Octadecatrienal 9,12,15-octadecatrienal|9,12,15 octadecatrienal CID_5283384 ZINC000033820581 SCHEMBL910331 O=CCCCCCCC/C=C/C/C=C/C/C=C/CC O=CCCCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+ TUCMDDWTBVMRTP-IUQGRGSQSA-N CC=O;C/C=C/C IMPPAT3_PHYID005182 CID_75546 Methyl tetracosanoate methyl-tetracosanoate|methyl lignocerate|methyl tetracosanoate|Methyl tetracosanoate CID_75546 CHEBI:143590 ZINC000070455481 HY5564B8FX SCHEMBL863540 MolPort-003-939-502 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3 XUDJZDNUVZHSKZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005183 CID_6428962 p-Mentha-2,4-diene δ-terpinene|p-mentha-2,4-diene CID_6428962 38QSP402UI SCHEMBL375016 CC1CC=C(C=C1)C(C)C CCCC=CC=C6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6-9H,5H2,1-3H3 AAIXZDBTEWDLSG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1 IMPPAT3_PHYID005184 CID_23518 Methyl pentadecanoate methyl pentadecanoate|Methyl pentadecanoate|methyl ester of pentadecanoic acid|pentadecanoic acid methyl ester|Methyl Pentadecanoate CID_23518 CHEMBL1900809 CHEBI:142657 ZINC000038141470 8K0ZV6FAIZ SCHEMBL246530 MolPort-003-938-987 CCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCC=O)OC InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3 XIUXKAZJZFLLDQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005185 CID_6753 Musk ambrette musk ambrette CID_6753 CHEMBL1373568 CHEBI:82495 ZINC000001297642 55V150W8R6 SCHEMBL155056 MolPort-000-703-702 COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-] COcc[N+]=O)[O-]))cC)ccc6CC)C)C))))[N+]=O)[O-] InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3 SUAUILGSCPYJCS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c[N+](=O)[O-] IMPPAT3_PHYID005186 CID_5283383 9,12-Octadecadienal 9,12-octadecadienal CID_5283383 CHEBI:165522 SCHEMBL910363 MolPort-047-409-270 CCCCC/C=C/C/C=C/CCCCCCCC=O CCCCC/C=C/C/C=C/CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+ HXLZULGRVFOIDK-AVQMFFATSA-N C/C=C/C;CC=O IMPPAT3_PHYID005187 CID_61386 Isoamyl laurate isoamyl laurate CID_61386 CHEBI:87343 ZINC000085659453 M1SLX00M3M SCHEMBL120186 CCCCCCCCCCCC(=O)OCCC(C)C CCCCCCCCCCCC=O)OCCCC)C InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3 FVKRIDSRWFEQME-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005188 CID_5367326 Methyl icosa-11,14,17-trienoate 11,14,17-eicosatrienoic acid,methyl ester|methyl 11,14,17-eicosatrienoate CID_5367326 CHEBI:143584 ZINC000025721728 64353K1U22 SCHEMBL9724645 MolPort-003-941-189 CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC CC/C=C/C/C=C/C/C=C/CCCCCCCCCC=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+ XQAVRBUXEPJVRC-JSIPCRQOSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID005189 CID_5364573 Stigmastan-6,22-dien, 3,5-dedihydro- 3,5-dehydrostigmasta-6,22-diene CID_5364573 CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2C=CC23C1(C)CCC3C2)C CCCCC)C))/C=C/CCCCCC5C)CCCC6C=CCC6C)CCC5C6)))))))))))))))))C InChI=1S/C29H46/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29-18-22(29)12-16-28(29,6)26(23)14-15-27(24,25)5/h8-9,13,17,19-26H,7,10-12,14-16,18H2,1-6H3/b9-8+ SWEYKBVRBGXPQD-CMDGGOBGSA-N C1CC2CCC3C(CCC45CC4CCC35)C2C1 C1CC2CCC3C(CCC45CC4CCC35)C2C1 C1=CC23CC2CCC3C2CCC3CCCC3C12 CC=CC;C/C=C/C IMPPAT3_PHYID005190 CID_5270628 Epilupeol epilupeol CID_5270628 CHEMBL459702 ZINC000013370792 E8SUT3IMRZ SCHEMBL15263404 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 MQYXUWHLBZFQQO-ISZJTHHZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID005191 CID_11616742 (1S,4R,9R,10S,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one calliterpenone|calliterpenone (3-oxo-13β-kaurane-16α,17-diol)|calliterpenone (3-oxo-13β-kaurane-16α,17-diol) CID_11616742 ZINC000014654117 MolPort-047-483-764 OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C OC[C@@]O)C[C@]C[C@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)C=O)CC6)))))C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m1/s1 MPDUJZZNNBJFAB-NBUFYSGYSA-N CC1CCC2C(CCC34CCC(CCC23)C4)C1 OC1CCC2C(CCC34CCC(CCC23)C4)C1 O=C1CCC2C(CCC34CCC(CCC23)C4)C1 CO;CC(=O)C IMPPAT3_PHYID005192 CID_132553895 Calliphyllin calliphyllin CID_132553895 C=CC1(C)CCC2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O C=CCC)CCCC=CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))[C@@H]6O InChI=1S/C20H30O3/c1-5-18(2)12-9-14-13(16(18)21)7-8-15-19(14,3)10-6-11-20(15,4)17(22)23/h5,7,14-16,21H,1,6,8-12H2,2-4H3,(H,22,23)/t14?,15-,16-,18?,19-,20+/m0/s1 DKZUGBXOAOLWAX-OSIUHVRWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CC(=O)O;CO IMPPAT3_PHYID005193 CID_15800949 Flavesone flavesone CID_15800949 9X167ZSG8Z SCHEMBL1573381 CC(C(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C CCC=O)CC=O)CC)C)C=O)CC6=O))C)C)))))))C InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3 ZEOCEPNBYPGWGS-UHFFFAOYSA-N CC1CC(C)CC(C)C1 OC1CC(O)CC(O)C1 O=C1CC(=O)CC(=O)C1 CC(C)=O;CC(=O)C IMPPAT3_PHYID005194 CID_341189 Isoapetalic acid apetalic acid CID_341189 MolPort-005-944-851 CCCC(c1c2OC(C)C(C(=O)c2c(c2c1OC(C)(C)C=C2)O)C)CC(=O)O CCCCccOCC)CC=O)c6ccc%10OCC)C)C=C6))))))O))))C))))))CC=O)O InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24) JZWLSXINEVHWEP-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3CC12 OC1CCOC2CC3OCCCC3CC12 O=C1CCOc2cc3c(cc21)C=CCO3 cOC;cC(=O)C;cC=CC;cO;CC(=O)O IMPPAT3_PHYID005195 CID_15172616 Zeyloxanthonone zeyloxanthonone|Zeyloxanthonone CID_15172616 ZINC000014884641 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)CCC(=O)C1(CC=C(C)C)CC=C(C)C)C CC=CCccO)cccc6O))c=O)cco6)CCC=O)C6CC=CC)C))))CC=CC)C))))))))))))))))))C InChI=1S/C28H34O5/c1-16(2)7-8-19-20(29)15-22-24(26(19)31)27(32)25-21(33-22)9-10-23(30)28(25,13-11-17(3)4)14-12-18(5)6/h7,11-12,15,29,31H,8-10,13-14H2,1-6H3 XXGBNIUVEMGORF-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C)C2C1 OC1CCC2OC3CCCCC3C(O)C2C1 O=C1CCc2oc3ccccc3c(=O)c2C1 CC=C(C)C;cO;c=O;coc;CC(=O)C IMPPAT3_PHYID005196 CID_11047986 Apetalolide apetalolide CID_11047986 ZINC000059729558 C/C=C(/C(=O)c1c(OC)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1)\C C/C=C/C=O)ccOC))cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6)))))))))))\C InChI=1S/C26H24O5/c1-6-15(2)22(28)21-24-17(12-13-26(3,4)31-24)23-20(25(21)29-5)18(14-19(27)30-23)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ IGOQXOXLHZFPHW-GIDUJCDVSA-N CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3 cC(=O)/C(C)=C/C;cOC;c=O;coc;cC=CC IMPPAT3_PHYID005197 CID_12306723 Apetalactone apetalactone CID_12306723 ZINC000008681820 OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)O[C@@H]3C)C)C)(C)C OC[C@]CCCC[C@H]6[C@][C@@]CC%10))C)[C@H]CC[C@][C@H][C@@]6CC%10))C))CCC=O)O[C@@H]7C)))))))C))))))C))))C)C InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1 BWYZTOBVTZACSG-QOAFEPIISA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC(=O)OC IMPPAT3_PHYID005198 CID_5281644 Jacareubin jacareubin|Jacareubin CID_5281644 CHEMBL1254294 CHEBI:6079 SCHEMBL4742088 Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C Occcccc6O))occc6=O))cO)ccc6)OCC=C6))C)C InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3 UCLUVPCGXYTYEK-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID005199 CID_11277329 1-Methoxy-3,5,6-trihydroxyxanthone 1-methoxy-3,5,6-trihydroxyxanthone CID_11277329 ZINC000014764382 COc1cc(O)cc2c1c(=O)c1c(o2)c(O)c(cc1)O COcccO)ccc6c=O)cco6)cO)ccc6))O InChI=1S/C14H10O6/c1-19-9-4-6(15)5-10-11(9)12(17)7-2-3-8(16)13(18)14(7)20-10/h2-5,15-16,18H,1H3 RPWWZFGIMKOBGX-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID005200 CID_5479774 1,3,5,6-Tetrahydroxyxanthone 1,3,5,6-tetrahydroxyxanthone|1,3,5,6-tetrahydroxy-xanthone CID_5479774 CHEMBL448040 ZINC000014764374 SCHEMBL2313484 MolPort-029-943-142 Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O OcccO)ccc6)occc6=O))cccc6O))O InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H CCEBJWKUMKKCDF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005201 CID_5281392 Calophyllolide calophyllolide|calophyllolide CID_5281392 CHEBI:3328 SCHEMBL2146479 C/C=C(/C(=O)c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)\C C/C=C/C=O)ccOC))cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))\C InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ PMBLOLOJQZPEND-GIDUJCDVSA-N CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1 O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3 cC(=O)/C(C)=C/C;cOC;cC=CC;coc;c=O IMPPAT3_PHYID005202 CID_44257564 Calophyllic acid calophyllic acid|calophyllic|calophyllic CID_44257564 SCHEMBL7126875 OC(=O)/C=C(\c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)C(C(O2)C)C)/c1ccccc1 OC=O)/C=C\ccOCC)C)C=Cc6ccc%10O))C=O)CCO6)C))C))))))))))))/cccccc6 InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12- SSJOJPHKKKSPGS-ATVHPVEESA-N CC1CCCC2C1CC(C(C)C1CCCCC1)C1CCCCC21 CC(C1CCCCC1)C1CC2C(O)CCOC2C2CCCOC12 C=C(c1ccccc1)c1cc2c(c3c1OCC=C3)OCCC2=O c/C(c)=C\C(=O)O;cOC;cC=CC;cO;cC(=O)C IMPPAT3_PHYID005203 CID_12082783 Canophyllic canophyllic acid|canophyllic|canophyllic acid CID_12082783 ZINC000140404976 O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))C InChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1 SWXBCXVNBGHVGG-VKGQNDASSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO;CC(=O)O IMPPAT3_PHYID005204 CID_71436710 Inophylloidic acid inophylloidic acid|inophylloidic CID_71436710 CCCC(C1=C(O)C(C(=O)C2=C1OC(C)C(C2=O)C)(CC=C(C)C)CC1CC(C1(C)C)C(=C)C)CC(=O)O CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCCCC4C)C))C=C)C)))))))))CC=O)O InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34) WBNWUENFSUKWIT-UHFFFAOYSA-N CC1CCCC2CCC(CC3CCC3)C(C)C12 OC1CCOC2CCC(CC3CCC3)C(O)C12 O=C1CCOC2=C1C(=O)C(CC1CCC1)C=C2 C=C(C)C;CC(=O)O;CC1=C(O)CC(=O)C2=C1OCCC2=O;CC=C(C)C IMPPAT3_PHYID005205 CHEMSPIDER_400878 Inophyllum E inophyllum e|Inophyllolide C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@H]1C)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10C=O)[C@H]%14C))))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1 YRHQANFINIANSK-UONOGXRCSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCC(C)C3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCC(O)C3C2O1 O=C1CCOc2c3c(c4c(-c5ccccc5)cc(=O)oc4c21)OCC=C3 cOC;cC=CC;cC(=O)C;coc;c=O IMPPAT3_PHYID005206 CID_12314461 Ponnalide ponnalide|Ponnalide CID_12314461 CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C CCCC=O)ccO)cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))C InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h6-14,28H,5H2,1-4H3 MIXHWJJKSJFGCZ-UHFFFAOYSA-N CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1 O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3 cC(C)=O;cO;cC=CC;cOC;coc;c=O IMPPAT3_PHYID005207 CID_12302262 Calophynic acid calophynic acid|calophynic|calophynic CID_12302262 CC(=CCC1(CC(C(=C)C)CC=C(C)C)C2=C(C(=O)C(C(O2)C)C)C(=C(C1=O)C(c1ccccc1)CC(=O)O)O)C CC=CCCCCC=C)C))CC=CC)C))))))C=CC=O)CCO6)C))C)))C=CC6=O))Ccccccc6))))))CC=O)O)))))O)))))))C InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37) WMAJMUHAAGXJIK-UHFFFAOYSA-N CC1CC2CCCC(C)C2CC1CC1CCCCC1 OC1CC2OCCC(O)C2CC1CC1CCCCC1 O=C1CC2=C(C=C1Cc1ccccc1)C(=O)CCO2 CC=C(C)C;C=C(C)C;CC1=C(O)C2=C(CC1=O)OCCC2=O;CC(=O)O IMPPAT3_PHYID005208 CID_455248 Inophyllum A inophyllum a CID_455248 CHEMBL132692 ZINC000006499577 SCHEMBL6731413 C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10[C@H][C@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21-/m0/s1 BXENDTPSKAICGV-QTCYRWPVSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 cOC;cC=CC;CO;coc;c=O IMPPAT3_PHYID005209 CID_72412 Inophyllum B inophyllum b CID_72412 CHEMBL337029 ZINC000003800014 SCHEMBL2040583 C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10[C@H][C@@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1 BXENDTPSKAICGV-LKBUQDJMSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 cOC;cC=CC;CO;coc;c=O IMPPAT3_PHYID005210 CID_455252 Inophyllum C inophyllum c CID_455252 CHEMBL334946 ZINC000003874987 SCHEMBL8698429 C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10C=O)[C@@H]%14C))))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1 YRHQANFINIANSK-ZIAGYGMSSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCC(C)C3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCC(O)C3C2O1 O=C1CCOc2c3c(c4c(-c5ccccc5)cc(=O)oc4c21)OCC=C3 cOC;cC=CC;cC(=O)C;coc;c=O IMPPAT3_PHYID005211 CID_455250 Inophyllum D inophyllum d CID_455250 CHEMBL341394 ZINC000006499575 SCHEMBL8698180 C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10[C@@H][C@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21+/m0/s1 BXENDTPSKAICGV-PXIJXODZSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 cOC;cC=CC;CO;coc;c=O IMPPAT3_PHYID005212 CID_14189053 1,2-Dimethoxyxanthone 1,2-dimethoxyxanthone|1,2-dimethoxy-xanthone|1,2-dimethoxy-xanthones CID_14189053 CHEMBL4175535 ZINC000013838737 SCHEMBL5612997 COc1c(OC)ccc2c1c(=O)c1c(o2)cccc1 COccOC))cccc6c=O)cco6)cccc6 InChI=1S/C15H12O4/c1-17-12-8-7-11-13(15(12)18-2)14(16)9-5-3-4-6-10(9)19-11/h3-8H,1-2H3 ONRNUIQDDGNBFL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID005213 CID_5480299 1,5-Dihydroxyxanthone 1,5-dihydroxyxanthone|1,5-dihydroxyxanthone CID_5480299 CHEMBL185686 ZINC000015118974 SCHEMBL15527312 Oc1cccc2c1oc1cccc(c1c2=O)O Occcccc6occcccc6c%10=O)))O InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H APIPFXZYOMIJQG-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID005214 CID_14804158 3,4,6,8-Tetrahydroxy-7-(3-hydroxy-3-methylbutyl)-9H-xanthene-9-one 2-(3-hydroxy-3-methylbutyl)-1,3,5,6-tetrahydroxyxanthone CID_14804158 ZINC000014763049 Oc1cc2oc3c(O)c(O)ccc3c(=O)c2c(c1CCC(O)(C)C)O OcccoccO)cO)ccc6c=O)c%10cc%14CCCO)C)C)))))O InChI=1S/C18H18O7/c1-18(2,24)6-5-8-11(20)7-12-13(14(8)21)15(22)9-3-4-10(19)16(23)17(9)25-12/h3-4,7,19-21,23-24H,5-6H2,1-2H3 FRRCENZMRVFPRJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O;CO IMPPAT3_PHYID005215 CID_9995643 1,3,5-Trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 2-(3-methylbut-2-enyl)-1,3,5-trihydroxyxanthone CID_9995643 CHEMBL4203085 ZINC000014819720 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)C CC=CCccO)cccc6O))c=O)cco6)cO)ccc6))))))))))))))C InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14-15(16(10)21)17(22)11-4-3-5-12(19)18(11)23-14/h3-6,8,19-21H,7H2,1-2H3 XEHWUYVZHDBZHK-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID005216 CID_611428 4-Hydroxyxanthone 4-hydroxyxanthone CID_611428 CHEMBL359978 CHEBI:174079 ZINC000004128067 SCHEMBL1788224 Oc1cccc2c1oc1ccccc1c2=O Occcccc6occcccc6c%10=O InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H KBQFPPUAIJHDCO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID005217 CID_5281629 6-Deoxyjacareubin 6-deoxyjacareubin|6-deoxyjacareubin CID_5281629 CHEMBL457949 CHEBI:2183 ZINC000005762059 Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C OccC=CCOc6ccc%10c=O)cco6)cO)ccc6))))))))))))C)C InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3 NHNIESSJWQBRJW-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cO;cC=CC;cOC;c=O;coc IMPPAT3_PHYID005218 CID_10046140 Caloxanthone A caloxanthone a CID_10046140 ZINC000013382721 CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C CC=CCccO)cO)ccc6occcOCC)C)C=Cc6cc%10c%14=O)))O)))))))))))))))))))C InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3 PCBFLCFTJOTIAP-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 CC=C(C)C;cO;coc;cOC;cC=CC;c=O IMPPAT3_PHYID005219 CID_102066908 Caloxanthone B caloxanthone b CID_102066908 COc1c(O)cc(c2c1oc1c(c2=O)c(O)cc2c1C(C)(C)C(O2)C)CC=C(C)C COccO)cccc6occc6=O))cO)ccc6CC)C)CO5)C))))))))))))CC=CC)C InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3 DNRJSJQWXWNVSH-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2OC2C3CCOC3CCC12 O=c1c2ccccc2oc2c3c(ccc12)OCC3 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID005220 CID_44259443 Myricetin 7-glucoside myricetin-7-glucoside CID_44259443 OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2cc(O)c(c(c2)O)O)C([C@H]([C@H]1O)O)O OCCO[C@@H]OcccO)ccc6)occc6=O))O))cccO)ccc6)O))O)))))))))))))C[C@H][C@H]6O))O))O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)32-7-3-8(23)13-11(4-7)33-20(18(30)16(13)28)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,19,21-27,29-31H,5H2/t12?,15-,17-,19?,21+/m0/s1 VYUFSOYMUGOSGK-PZRHNIAXSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID005221 CID_801 Indole-3-acetate auxin|auxin CID_801 CHEBI:30854 [O-]C(=O)Cc1c[nH]c2c1cccc2 [O-]C=O)Ccc[nH]cc5cccc6 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 SEOVTRFCIGRIMH-UHFFFAOYSA-M C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)[O-];c[nH]c IMPPAT3_PHYID005222 CID_5281652 1,5,6-Trihydroxyxanthone 1,5,6-trihydroxyxanthone|mesuaxanthone b|1,5,6-trihydroxyxanthone|mesuaxanthones b CID_5281652 CHEMBL3093483 CHEBI:6786 ZINC000006525318 SCHEMBL149545 Oc1c(O)ccc2c1oc1cccc(c1c2=O)O OccO)cccc6occcccc6c%10=O)))O InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H QVQLOWQNIFSVLU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005223 CID_5281624 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone 6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone|calophyllin b|guanandin|calophyllin B|6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone CID_5281624 CHEBI:3327 ZINC000005854725 CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C CC=CCcccccc6O))occc6=O))cO)ccc6))))))))))))))C InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3 APHJPNXEBUUMKB-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID005224 CID_7968 4H-Pyran-4-one gamma-pyrone CID_7968 CHEBI:37966 ZINC000002041085 UJ7X07IM7Z SCHEMBL100207 MolPort-003-927-206 O=c1ccocc1 O=cccocc6 InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H CVQUWLDCFXOXEN-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 c=O;coc IMPPAT3_PHYID005225 CID_71363145 1,7-Dihydroxy-3,6-dimethoxy-9H-xanthen-9-one 1,7-dihydroxy-3,6-dimethoxyxanthone|1,7-dihydroxy-3,6-dimethoxyxanthone CID_71363145 COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)OC)O COcccO)ccc6)occc6=O))cccc6)OC)))O InChI=1S/C15H12O6/c1-19-7-3-10(17)14-13(4-7)21-11-6-12(20-2)9(16)5-8(11)15(14)18/h3-6,16-17H,1-2H3 QLUQJJQNWLPDOM-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005226 CID_5281631 Euxanthone 1,7-dihydroxyxanthone|1,7,-dihydroxyxanthone|euxanthone|1,7-dihydroxyxanthone|euxanthone|Euxanthone|1,7-dihydroxyxanthone (euxanthone)|1,7- dihydroxyxanthone|1,7-dihydroxy-xanthones CID_5281631 CHEMBL389166 CHEBI:4946 ZINC000006524916 SCHEMBL1230282 MolPort-000-882-122 Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O Occcccc6)c=O)cco6)cccc6O InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H KDXFPEKLLFWHMN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID005227 CID_5481840 Buchanaxanthone 1,6-dihydroxy-5-methoxyxanthone|1,6-dihydroxy-5-methoxyxanthone CID_5481840 COc1c(O)ccc2c1oc1cccc(c1c2=O)O COccO)cccc6occcccc6c%10=O)))O InChI=1S/C14H10O5/c1-18-14-9(16)6-5-7-12(17)11-8(15)3-2-4-10(11)19-13(7)14/h2-6,15-16H,1H3 VTZRTHPAURPVRE-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005228 CID_71436711 Brasiliensic acid brasiliensic acid|brasiliensic acid CID_71436711 CCCC(C1=C(O)C(C(=O)C2=C1OC(C)C(C2=O)C)(CC=C(C)C)CC(C(=C)C)CCC(=C)C)CC(=O)O CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCC=C)C))CCC=C)C)))))))))CC=O)O InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34) KIJUYUSCTWDZNB-UHFFFAOYSA-N CC1CCCC2CCCC(C)C12 OC1CCCC2OCCC(O)C12 O=C1CC=CC2=C1C(=O)CCO2 CC1=C(O)CC(=O)C2=C1OCCC2=O;CC=C(C)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID005229 CID_72978 Soulattrolide soulattrolide CID_72978 CHEMBL466773 CHEBI:66516 ZINC000000834478 C[C@@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C C[C@@H]OccC=CCOc6ccc%10[C@H][C@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1 BXENDTPSKAICGV-RXSFTSLZSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 cOC;cC=CC;CO;coc;c=O IMPPAT3_PHYID005230 CID_5281646 Macluraxanthone macluraxanthone|Macluraxanthone CID_5281646 CHEMBL478960 CHEBI:6623 ZINC000005447704 SCHEMBL2546452 MolPort-001-736-557 C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C C=CCccOCC)C)C=Cc6ccc%10occO)cO)ccc6c%10=O)))))))))))O)))))))))C)C InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3 XRVLGJCHUWXTDX-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 C=CC;cOC;cC=CC;coc;cO;c=O IMPPAT3_PHYID005231 CID_455249 Inophyllum P inophyllum p CID_455249 CHEMBL422798 ZINC000001996000 SCHEMBL2038701 C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C C[C@H]OccC=CCOc6ccc%10[C@@H][C@@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m1/s1 BXENDTPSKAICGV-ZMOMAAQPSA-N CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1 OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3 cOC;cC=CC;CO;coc;c=O IMPPAT3_PHYID005232 CID_455254 Inophyllum G-1 inophyllum g-1 CID_455254 C[C@H]1Oc2c3c(O[C@@H]4C3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 C[C@H]OcccO[C@@H]C5C3C)C)))))ccc6[C@H][C@H]%10C))O)))oc=O)cc6cccccc6 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19?,20-,24+/m0/s1 NDJILOHYAHLIPO-DPTYBMPUSA-N CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C3CC3CC12 OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C3CC3OC21 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C1CC1O3 cOC;CO;coc;c=O IMPPAT3_PHYID005233 CID_455255 Inophyllum G-2 inophyllum g-2 CID_455255 CHEMBL335955 ZINC000006499567 C[C@H]1Oc2c3c(O[C@H]4[C@@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 C[C@H]OcccO[C@H][C@@H]5C3C)C)))))ccc6[C@H][C@H]%10C))O)))oc=O)cc6cccccc6 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1 NDJILOHYAHLIPO-OVTDJOJUSA-N CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C3CC3CC12 OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C3CC3OC21 O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C1CC1O3 cOC;CO;coc;c=O IMPPAT3_PHYID005234 CID_44257541 Tomentolide A tomentolide a|Tomentolide A CID_44257541 ZINC000014768068 C[C@@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1 C[C@@H]OccC=O)[C@@H]6C)))cOCC)C)C=Cc6cc%10ccc=O)o6)))cccccc6 InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1 JCKXVEVCXNXGQW-KGLIPLIRSA-N CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C(C)CCCC12 OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C(O)CCOC12 O=C1CCOc2c1c1c(c3oc(=O)cc(-c4ccccc4)c23)C=CCO1 cOC;cC(=O)C;cC=CC;c=O;coc IMPPAT3_PHYID005235 CID_5321974 Tomentolide B tomentolide b|Tomentolide B CID_5321974 CCCc1cc(=O)oc2c1c1OC(C)C(C(=O)c1c1c2C=CC(O1)(C)C)C CCCccc=O)occ6cOCC)CC=O)c6cc%10C=CCO6)C)C))))))))C InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3 QOFDITUHNAYYJC-UHFFFAOYSA-N CC1CCC2C(C1)C1CCCCC1C1C(C)CCCC21 OC1CCC2C(O1)C1CCCOC1C1C(O)CCOC21 O=C1CCOc2c1c1c(c3oc(=O)ccc23)C=CCO1 c=O;coc;cOC;cC(=O)C;cC=CC IMPPAT3_PHYID005236 CID_341188 Calabaxanthone calabaxanthone|calabaxanthone CID_341188 CHEBI:172627 ZINC000005567794 COc1ccc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C COcccccc6CC=CC)C)))))c=O)cco6)cccc6O))C=CCO6)C)C InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3 PLKQPRRVFTZBAE-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cOC;CC=C(C)C;c=O;coc;cO;cC=CC IMPPAT3_PHYID005237 CID_74708 2-Hydroxyxanthone 2-hydroxyxanthone|2-hydroxy-xanthone|2-hydroxy-xanthones CID_74708 CHEMBL185960 CHEBI:108579 ZINC000003979037 SCHEMBL1675981 Oc1ccc2c(c1)c(=O)c1c(o2)cccc1 Occcccc6)c=O)cco6)cccc6 InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H WSACHQJPCNOREV-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID005238 CID_132821921 Tomentonone tomentonone|Tomentonone CID_132821921 ZINC000014768077 CC(=CCC1(CC=C(C)C)C(=O)CCc2c1c(=O)c1c(o2)cc(cc1O)O)C CC=CCCCC=CC)C))))C=O)CCcc6c=O)cco6)cccc6O)))O))))))))))))))C InChI=1S/C23H26O5/c1-13(2)7-9-23(10-8-14(3)4)19(26)6-5-17-21(23)22(27)20-16(25)11-15(24)12-18(20)28-17/h7-8,11-12,24-25H,5-6,9-10H2,1-4H3 RUATYZIIFOANLT-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C)C2C1 OC1CCC2OC3CCCCC3C(O)C2C1 O=C1CCc2oc3ccccc3c(=O)c2C1 CC=C(C)C;CC(=O)C;c=O;coc;cO IMPPAT3_PHYID005239 CID_12300170 Blancoic acid blancoic acid CID_12300170 CCCCCC(c1c2OC(C)(C)C=Cc2c(c2c1OC(C)C(C2=O)C)O)CC(=O)O CCCCCCccOCC)C)C=Cc6ccc%10OCC)CC6=O))C))))))O)))))))))CC=O)O InChI=1S/C24H32O6/c1-6-7-8-9-15(12-17(25)26)18-22-16(10-11-24(4,5)30-22)21(28)19-20(27)13(2)14(3)29-23(18)19/h10-11,13-15,28H,6-9,12H2,1-5H3,(H,25,26) ZZCZMGFDYJQMIS-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3CC12 OC1CCOC2CC3OCCCC3CC12 O=C1CCOc2cc3c(cc21)C=CCO3 cOC;cC=CC;cC(=O)C;cO;CC(=O)O IMPPAT3_PHYID005240 CID_5495849 Calozeyloxanthone calozeyloxanthone CID_5495849 ZINC000013382749 CC1=C[C@@H]2[C@H](CC1)C(C)(C)Oc1c2c2c(cc1)oc1c(c2=O)c(O)cc(c1)O CC=C[C@@H][C@H]CC6))CC)C)Occ6cccc6))occc6=O))cO)ccc6)O InChI=1S/C23H22O5/c1-11-4-5-14-13(8-11)19-17(28-23(14,2)3)7-6-16-21(19)22(26)20-15(25)9-12(24)10-18(20)27-16/h6-10,13-14,24-25H,4-5H2,1-3H3/t13-,14+/m1/s1 RBXROYGIOKBJIU-KGLIPLIRSA-N CC1C2CCCCC2CC2CCC3CCC4CCCCC4C3C21 OC1C2CCCCC2OC2CCC3OCC4CCCCC4C3C21 O=c1c2ccccc2oc2ccc3c(c12)C1C=CCCC1CO3 CC(=CC)C;cOC;coc;c=O;cO IMPPAT3_PHYID005241 CID_14630572 1,2-Dimethoxy-3,8-dihydroxyxanthone 1,2-dimethoxy-3,8-dihydroxyxanthone CID_14630572 ZINC000014764175 COc1c(O)cc2c(c1OC)c(=O)c1c(o2)cccc1O COccO)cccc6OC)))c=O)cco6)cccc6O InChI=1S/C15H12O6/c1-19-14-8(17)6-10-12(15(14)20-2)13(18)11-7(16)4-3-5-9(11)21-10/h3-6,16-17H,1-2H3 WGHXAVBNSLELQQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID005242 CID_91665877 2',4',5',7-Tetrahydroxyisoflavone 2',4',5',7-tetrahydroxyisoflavone CID_91665877 Oc1ccc2c(c1)occ(c2=O)c1cc(O)c(cc1O)O Occcccc6)occc6=O))cccO)ccc6O)))O InChI=1S/C15H10O6/c16-7-1-2-8-14(3-7)21-6-10(15(8)20)9-4-12(18)13(19)5-11(9)17/h1-6,16-19H XNYOKSPDVZMGIO-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005243 CID_14018712 7,8-Dimethoxy-3',4'-methylenedioxyisoflavone 7,8-dimethoxy-3',4'-methylenedioxyisoflavone|7,8-dimethoxy-3',4'-methylenedioxy isoflavone CID_14018712 ZINC000014759222 COc1c(OC)ccc2c1occ(c2=O)c1ccc2c(c1)OCO2 COccOC))cccc6occc6=O))cccccc6)OCO5 InChI=1S/C18H14O6/c1-20-14-6-4-11-16(19)12(8-22-17(11)18(14)21-2)10-3-5-13-15(7-10)24-9-23-13/h3-8H,9H2,1-2H3 CWWOTSCQLMYLDQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID005244 CID_15126653 8,4'-Dihydroxyisoflavone 8,4'-dihydroxyisoflavone CID_15126653 Oc1ccc(cc1)c1coc2c(c1=O)cccc2O Occcccc6))ccoccc6=O))cccc6O InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)12-8-19-15-11(14(12)18)2-1-3-13(15)17/h1-8,16-17H GHZIEKMHELHOCL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005245 CID_14630495 Tuberosin pterocarpan-tuberosin|tuberosin|Tuberosin CID_14630495 MolPort-042-675-206 Oc1ccc2c(c1)OCC1(C2Oc2c1cc1c(c2)OC(C=C1)(C)C)O Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3 ZBTYHECJEINCMD-UHFFFAOYSA-N C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31 cO;cOC;cC=CC;CO IMPPAT3_PHYID005246 CID_11709595 Calopocarpin calopocarpin CID_11709595 CHEMBL1096407 ZINC000015115178 MolPort-005-945-433 CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C CC=CCcccccc6O)))OC[C@@H][C@H]6Occ5cccc6)O)))))))))))))))))C InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1 CYXCYFYWIZXENQ-JXFKEZNVSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 CC=C(C)C;cO;cOC IMPPAT3_PHYID005247 CID_44257431 Neodunol neodunol CID_44257431 CHEBI:174666 Oc1ccc2c(c1)OC1C2COc2c1cc1ccoc1c2 Occcccc6)OCC5COcc6ccccoc5c9 InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2 UUDOMPYHVUEXEE-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CC4C3CC2C1 C1CCC2C(C1)OC1C3CC4CCOC4CC3OCC21 c1ccc2c(c1)OC1c3cc4ccoc4cc3OCC21 cO;coc;cOC IMPPAT3_PHYID005248 CID_14017299 Homoedudiol sophorapterocarpan a CID_14017299 CHEMBL1088321 ZINC000015115206 DUN1JP1MPF CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O)C CC=CCcccccc6O)))O[C@@H][C@H]5COcc6cccc6)O)))))))))))))))))C InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1 AZLNYSCXKUKIRV-JXFKEZNVSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 CC=C(C)C;cO;cOC IMPPAT3_PHYID005249 CID_73649 Isoneorautenol isoneorautenol CID_73649 Oc1ccc2c(c1)OCC1C2Oc2c1cc1c(c2)OC(C=C1)(C)C Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3 WTKJOOHYNMPGLE-UHFFFAOYSA-N C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31 cO;cOC;cC=CC IMPPAT3_PHYID005250 CID_101634006 [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate calotroposide a CID_101634006 CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@H]2C(=O)C)C)O)C1)C CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@H]5C=O)C))))))C)))))O))))C6))C InChI=1S/C63H96O21/c1-32(64)41-21-24-63(68)61(41,8)48(80-59(66)38-17-15-14-16-18-38)31-47-60(7)22-20-40(25-39(60)19-23-62(47,63)67)79-49-27-43(70-10)55(34(3)75-49)82-51-29-45(72-12)57(36(5)77-51)84-53-30-46(73-13)58(37(6)78-53)83-52-28-44(71-11)56(35(4)76-52)81-50-26-42(69-9)54(65)33(2)74-50/h14-19,33-37,40-58,65,67-68H,20-31H2,1-13H3/t33-,34-,35-,36-,37-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,60+,61+,62+,63-/m1/s1 FURJPEDAWWWECD-RRRAMYLHSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CO;CC=C(C)C;cC(=O)OC;CC(C)=O IMPPAT3_PHYID005251 CID_101634903 [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate calotroposide b CID_101634903 CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@]2(O)C(=O)C)C)O)C1)C CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@]5O)C=O)C))))))C)))))O))))C6))C InChI=1S/C63H96O22/c1-32-53(65)41(70-9)26-49(75-32)82-55-34(3)77-51(28-43(55)72-11)84-57-36(5)79-52(30-45(57)74-13)85-56-35(4)78-50(29-44(56)73-12)83-54-33(2)76-48(27-42(54)71-10)80-40-20-21-59(7)39(25-40)19-22-62(68)46(59)31-47(81-58(66)38-17-15-14-16-18-38)60(8)61(67,37(6)64)23-24-63(60,62)69/h14-19,32-36,40-57,65,67-69H,20-31H2,1-13H3/t32-,33-,34-,35-,36-,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59+,60-,61+,62+,63-/m1/s1 NOUHJGOURCZSGH-QYBOCLCZSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CO;CC=C(C)C;cC(=O)OC;CC(C)=O IMPPAT3_PHYID005252 CID_3085362 Gigantol giganteol|gigantol|Gigantol CID_3085362 CHEMBL426871 ZINC000013340245 SCHEMBL16125315 MolPort-046-594-438 COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)O COcccCCcccccc6)O))OC))))))))ccc6)O InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3 SDXKZPQOVUDXIY-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID005253 CID_101634854 Calotroposide C calotroposide c CID_101634854 CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C InChI=1S/C63H96O22/c1-32-53(65)41(70-9)26-49(75-32)82-55-34(3)77-51(28-43(55)72-11)84-57-36(5)79-52(30-45(57)74-13)85-56-35(4)78-50(29-44(56)73-12)83-54-33(2)76-48(27-42(54)71-10)80-40-20-21-59(7)39(25-40)19-22-62(68)46(59)31-47(81-58(66)38-17-15-14-16-18-38)60(8)61(67,37(6)64)23-24-63(60,62)69/h14-19,32-36,40-57,65,67-69H,20-31H2,1-13H3/t32-,33-,34-,35-,36-,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59+,60-,61-,62+,63-/m1/s1 NOUHJGOURCZSGH-YLBMLAFRSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CO;CC=C(C)C;cC(=O)OC;CC(C)=O IMPPAT3_PHYID005254 CID_101634855 Calotroposide E calotroposide e CID_101634855 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C InChI=1S/C56H84O19/c1-29-47(58)37(63-8)24-44(67-29)73-49-31(3)69-46(26-39(49)65-10)75-50-32(4)70-45(27-40(50)66-11)74-48-30(2)68-43(25-38(48)64-9)71-36-18-19-52(6)35(23-36)17-20-55(61)41(52)28-42(72-51(59)34-15-13-12-14-16-34)53(7)54(60,33(5)57)21-22-56(53,55)62/h12-17,29-32,36-50,58,60-62H,18-28H2,1-11H3/t29-,30-,31-,32-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,52+,53-,54-,55+,56-/m1/s1 PTVMWMUODZCOFZ-DHZLCZSBSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CC=C(C)C;cC(=O)OC;CO;CC(C)=O IMPPAT3_PHYID005255 CID_101634856 Calotroposide F calotroposide f CID_101634856 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CCC3C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CCC5C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C InChI=1S/C56H84O18/c1-29(57)37-19-22-56(61)54(37,7)43(71-52(59)34-15-13-12-14-16-34)28-42-53(6)20-18-36(23-35(53)17-21-55(42,56)60)70-44-25-39(63-9)49(31(3)67-44)73-46-27-41(65-11)51(33(5)69-46)74-47-26-40(64-10)50(32(4)68-47)72-45-24-38(62-8)48(58)30(2)66-45/h12-17,30-33,36-51,58,60-61H,18-28H2,1-11H3/t30-,31-,32-,33-,36+,37?,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,53+,54+,55+,56-/m1/s1 WVIFWIRUJXGCNY-QQVYAMJJSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CC=C(C)C;cC(=O)OC;CO;CC(C)=O IMPPAT3_PHYID005256 CID_101634857 Calotroposide G calotroposide g CID_101634857 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CCC3C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CCC5C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O))))))))))))C InChI=1S/C49H72O15/c1-26(50)33-17-20-49(54)47(33,6)38(62-45(52)30-13-11-10-12-14-30)25-37-46(5)18-16-32(21-31(46)15-19-48(37,49)53)61-39-23-35(56-8)43(28(3)59-39)64-41-24-36(57-9)44(29(4)60-41)63-40-22-34(55-7)42(51)27(2)58-40/h10-15,27-29,32-44,51,53-54H,16-25H2,1-9H3/t27-,28-,29-,32+,33?,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49-/m1/s1 NOSAHRWCQMENMW-QCZVQURFSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CC=C(C)C;cC(=O)OC;CO;CC(C)=O IMPPAT3_PHYID005257 CID_44429737 isorhamnetin 3-O-(6'-O-p-coumaroyl)-glucoside isorhamnetin-3-0-glucopyranoside CID_44429737 CHEMBL233903 ZINC000028816567 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)34)29-30(26(38)24-19(35)11-17(33)12-21(24)43-29)45-31-28(40)27(39)25(37)22(44-31)13-42-23(36)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-4+/t22-,25-,27+,28-,31+/m1/s1 TVMGLJJYKIHJNJ-SETHOQODSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1 cOC;cO;CO;coc;c=O;cO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID005258 CID_10850332 Giganticine giganticine CID_10850332 CHEMBL477129 ZINC000015256735 CCOC(=O)Nc1ccc(cc1)[C@@H](C(=O)O)NC(=O)C CCOC=O)Ncccccc6))[C@@H]C=O)O))NC=O)C InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1 LXZCEJOKBHKJLM-NSHDSACASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC(=O)OC;CC(=O)O;CC(=O)NC IMPPAT3_PHYID005259 CHEMSPIDER_4476705 Holarrhetine Holarrhetine|holarrhetine CN1CC2C3(C1)C(OC(=O)CC=C(C)C)CC1C(C3CC2)CC=C2C1(C)CCC(C2)N(C)C CNCCCC5)COC=O)CC=CC)C))))))CCCC6CC9)))CC=CC6C)CCCC6)NC)C InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3 GZIHCSJHMIRZCP-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;COC(C)=O;CC=C(C)C IMPPAT3_PHYID005260 CID_101281384 (1R,6S,10R,11R,14S,16R,19R,20S,21S,24S)-14,24-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one proceragenin CID_101281384 ZINC000238757860 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)[C@@H]1OC(=O)[C@]3([C@H]2CC(C)(C)CC3)[C@@H]1O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)[C@@H]OC=O)[C@][C@H]7CCC)C)CC6)))))[C@@H]5O)))))))))))C)))))C InChI=1S/C30H46O4/c1-25(2)14-15-30-18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23(22(30)32)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,27-,28+,29-,30+/m0/s1 ZENMLZKPKNWPKF-MBJJXVARSA-N CC1CC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21 OC1OC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21 O=C1OC2CC13CCCCC3C1=CCC3C4CCCCC4CCC3C12 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID005261 CID_9982084 Benzoyllineolone benzoyllineolone|banzoyllineolone|banzoyllineolone CID_9982084 ZINC000255261845 O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@H]2C(=O)C)C)O)C1)C O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@H]5C=O)C))))))C)))))O))))C6))C InChI=1S/C28H36O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21-,22+,23+,25-,26-,27-,28+/m0/s1 QYGCNWGDTWSRCZ-XYCCFREGSA-N CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1ccccc1 CO;CC=C(C)C;cC(=O)OC;CC(C)=O IMPPAT3_PHYID005262 CAS_24321-45-7 Calactinic acid calactinic acid O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](CC1(O)C(=O)O)C O=C[C@]C[C@@H]O)[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]CC5O)C=O)O))))C InChI=1S/C29H40O10/c1-15-11-28(35,24(33)34)25(38-15)39-22-10-17-3-4-20-19(27(17,14-30)12-21(22)31)5-7-26(2)18(6-8-29(20,26)36)16-9-23(32)37-13-16/h9,14-15,17-22,25,31,35-36H,3-8,10-13H2,1-2H3,(H,33,34)/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28?,29+/m1/s1 NBDSUNOGCDBFGU-ZAFONSOLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCO5)CC4CCC23)CO1 CC=O;CO;CC(=O)O;CC1=CC(=O)OC1;C[C@H](OC)OC IMPPAT3_PHYID005263 CID_101618772 Proceroside proceroside|Proceroside CID_101618772 O=C[C@]12C[C@H]3O[C@@H]4O[C@H](C)C[C@H]([C@@]4(O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)O)O O=C[C@]C[C@H]O[C@@H]O[C@H]C)C[C@H][C@@]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)[C@H]O)C[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O))O InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-21-11-27(13-30)16(9-20(21)39-29)3-4-18-17(27)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28-,29+/m1/s1 ZOYMNMNOTJGRKA-BEFXFXSTSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1 CC=O;CC1=CC(=O)OC1;CO[C@H]1OCCO[C@@]1(O)C;CO IMPPAT3_PHYID005264 CID_11870470 Syriogenin syriogenin|syrlogenin|Syriogenin CID_11870470 ZINC000003982470 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1 SHIBSTMRCDJXLN-SXDIVCDASA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID005265 CID_12312851 Cyclosadol cyclosadol|cyclosadol|Cyclosadol CID_12312851 C/C(=C\CC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)O)C)C)/C(C)C C/C=C\CCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))O)))))))))))))C)))))C))))/CC)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+ BTLJUKNIXFTSMI-ZVBGSRNCSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C/C=C(\C)C;CO IMPPAT3_PHYID005266 CHEMSPIDER_57260166 Procesterol procesterol|Procesterol CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-/m1/s1 IWNCBADONFSAAW-INTYXVNUSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID005267 CID_189540 Calotropenyl acetate calotropenyl acetate CID_189540 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2C(=C)[C@H](C)CC1)C)C)C CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6C=C)[C@H]C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3/t20-,23-,24?,25-,26+,27-,29-,30+,31-,32-/m1/s1 OEKBQFGXHADTCO-JWTKACPUSA-N CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 C=C1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 CC(=O)OC;C=C(C)C IMPPAT3_PHYID005268 CID_66308 (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal d-arabinose CID_66308 CHEMBL500808 CHEBI:46983 ZINC000100005530 F0W6ETZ4E5 SCHEMBL18363 MolPort-004-780-300 OC[C@H]([C@H]([C@@H](C=O)O)O)O OC[C@H][C@H][C@@H]C=O))O))O))O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 PYMYPHUHKUWMLA-WDCZJNDASA-N CO;CC=O IMPPAT3_PHYID005269 CID_19 2,3-Dihydroxybenzoic acid 2,3-dihydroxybenzoic acid|dihydroxybenzoic acid|o-pyrocatechuic acid|pyrocatechuic acid|dihydroxybenzoic acid|dihydroxybenzoic acid CID_19 CHEMBL1432 CHEBI:18026 ZINC000000388166 70D5FBB392 SCHEMBL37458 MolPort-001-756-832 OC(=O)c1cccc(c1O)O OC=O)cccccc6O))O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID005270 CID_92767 1-Epilupinine epilupinine|Epilupinine|Epilupinine, (+)-|Epilupinine,(+)-|(+)-epilupinine CID_92767 ZINC000000031166 SCHEMBL2633852 OC[C@H]1CCCN2[C@@H]1CCCC2 OC[C@H]CCCN[C@@H]6CCCC6 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 HDVAWXXJVMJBAR-NXEZZACHSA-N C1CCC2CCCCC2C1 C1CCN2CCCCC2C1 C1CCN2CCCCC2C1 CO;CN(C)C IMPPAT3_PHYID005271 CID_12444870 Virgiline virgiline|Virgiline CID_12444870 ZINC000238755841 O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1=O)CCCC2 O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6=O))CCCC6 InChI=1S/C15H24N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h10-14,18H,1-9H2/t10-,11-,12+,13+,14-/m0/s1 UGCQEPKCDSOOAO-QNSTZXKLSA-N CC1C2CCCCC2C2CC3CCCCC3C1C2 OC1C2CC(CN3CCCCC23)C2CCCCN12 O=C1C2CC(CN3CCCCC23)C2CCCCN12 CO;CN(C)C;CN(C)C(=O)C IMPPAT3_PHYID005272 CID_73404 Hydroxylupanine 13-hydroxylupanine|hydoxylupanine|hydroxylupanine|13-hydroxy-lupanine CID_73404 ZINC000005191431 320ZHE5W55 SCHEMBL4260109 MolPort-047-605-632 O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2 O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 JVYKIBAJVKEZSQ-YHQUGGNUSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CO;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID005273 CID_190617 Calpaurine calpaurine CID_190617 OC1CC2C3CN4CCC(CC4C(C3)CN2C(=O)C1O)OC(=O)c1ccc[nH]1 OCCCCCNCCCCC6CC%10)CN%12C=O)C%16O))))))))OC=O)cccc[nH]5 InChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2 JCBFTVVDJBFDDD-UHFFFAOYSA-N CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1 OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1 O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1 CO;CN(C)C;CC(=O)N(C)C;cC(=O)OC;c[nH]c IMPPAT3_PHYID005274 CID_15939844 Calpurmenine calpurmenine CID_15939844 ZINC000014919302 O[C@H]1CCN2[C@@H]([C@@H]1O)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2 O[C@H]CCN[C@@H][C@@H]6O))[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 InChI=1S/C15H24N2O3/c18-12-4-5-16-7-9-6-10(14(16)15(12)20)8-17-11(9)2-1-3-13(17)19/h9-12,14-15,18,20H,1-8H2/t9-,10-,11+,12-,14+,15+/m0/s1 UTXHASMILNXHNR-MDFWMIKMSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CO;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID005275 CID_91461 Lupinine lupinine|Lupinine CID_91461 CHEMBL459397 CHEBI:28012 ZINC000003881368 F74RAC8A5Q SCHEMBL177708 MolPort-001-790-881 OC[C@@H]1CCCN2[C@@H]1CCCC2 OC[C@@H]CCCN[C@@H]6CCCC6 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 HDVAWXXJVMJBAR-VHSXEESVSA-N C1CCC2CCCCC2C1 C1CCN2CCCCC2C1 C1CCN2CCCCC2C1 CO;CN(C)C IMPPAT3_PHYID005276 CID_165547 Calpurnine calpurnine|oroboidine CID_165547 ZINC000006091647 O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1C[C@H](CC2)OC(=O)c1ccc[nH]1 O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6C[C@H]CC6))OC=O)cccc[nH]5 InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1 YFRYJFMFQOBOSY-YDRHNJASSA-N CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1 OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1 O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1 CC(=O)N(C)C;CN(C)C;cC(=O)OC;c[nH]c IMPPAT3_PHYID005277 CID_25079965 Kaempferol-7-rhamnoside kaempferol 7-rhamnoside|kaempferol-7-rhamnoside|Kaempferol-7-rhamnoside CID_25079965 CHEMBL1289337 ZINC000059589077 79YJI9GIF1 SCHEMBL571498 MolPort-039-337-102 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)occc6=O))O))cccccc6))O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 HQNOUCSPWAGQND-GKLNBGJFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID005278 CID_5481245 Palustroside palustrolide|palustroside|Palustroside CID_5481245 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OC1O[C@H](COC2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O)))ccc=O)cco6)cccc6O)))OCO[C@H]COCOC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26?,27?/m0/s1 IXWDYBPIGZKUPJ-QVPFJZSDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;cO;c=O;coc;cOC(C)OC;COC(C)OC IMPPAT3_PHYID005279 CID_6451393 (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol kaempferol-3-gluco-7-rhamnoside|Kaempferol-3-gluco-7-rhamnoside CID_6451393 OC[C@H]1O[C@@H](OC2(O)Cc3c(O)cc(cc3OC2c2ccc(cc2)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCO)CccO)cccc6OC%10cccccc6))O)))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1 JZMDHNZJOZUDLG-QVBRAHCHSA-N C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1 c1ccc(C2Oc3cc(OC4CCCCO4)ccc3CC2OC2CCCCO2)cc1 CO;CC(O)(O[C@@H](C)OC)C;cO;cOC;cO[C@@H](C)OC IMPPAT3_PHYID005280 CID_56843205 Sabadilla veratrin CID_56843205 C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C.COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C C/C=C\C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C)))))))/C.COcccccc6OC))))C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C InChI=1S/C36H51NO11.C32H49NO9/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5;1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3;6,17,19-24,34,36-40H,7-16H2,1-5H3/b;18-6-/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-;17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m00/s1 VRNFXUOQGOAQBZ-DYXAMGHASA-N C/C=C(/C)C(=O)OC;CO[C@](O)(C)C;CO;CN(C)C;cOC;cC(=O)OC IMPPAT3_PHYID005281 CID_5312543 Juniperonic acid (5z,11z,14z,17z)-5,11,14,17-eicosatetraenoic acid CID_5312543 CHEBI:82835 ZINC000033822161 SCHEMBL6119205 CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)O CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15- JDKIKEYFSJUYJZ-OUJQXAOTSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID005282 CID_12310388 Hederagonic acid hederagonic acid CID_12310388 CHEMBL1797141 ZINC000072170975 MolPort-035-706-388 OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)C=O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1 WCXZTKJFWJFMJG-AOIBKUJJSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;CC(=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID005283 CID_16129875 Camelliatannin A camelliatannin a CID_16129875 OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)OC1C(c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6-ccC=O)OC%14CccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O)))))c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2 VFRPPNXPLILJQH-UHFFFAOYSA-N CC1CCCC(C2CC(C)C3CCCCC3C3CCCC4C3C(C)CC2C4C2CCCC3CCC(C4CCCCC4)CC32)CC(C)C2CCCCC2C2CCCCC12 OC1OCCC(C2OC(O)C3CCCCC3C3CCCC4C3C(O)OC2C4C2CCCC3CCC(C4CCCCC4)OC32)OC(O)C2CCCCC2C2CCCCC12 O=C1OCCC(C2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC2C4c2cccc3c2OC(c2ccccc2)CC3)OC(=O)c2ccccc2-c2ccccc21 CO;cC(=O)OC;cO;cOC IMPPAT3_PHYID005284 CID_14035442 Casuariin casuariin CID_14035442 CHEMBL509562 ZINC000095616064 SCHEMBL1883046 O[C@@H]1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H]OC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@H]O)c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1 CHBITXAMNKHJCR-JNUHSSLSSA-N CC1CCCC(C2CC(C)C3CCCCC3C3CCCC4CC2CC(C)C43)CC(C)C2CCCCC2C2CCCCC12 OC1OCCC(C2OC(O)C3CCCCC3C3CCCC4CC2OC(O)C43)OC(O)C2CCCCC2C2CCCCC12 O=C1OCCC(C2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC2C4)OC(=O)c2ccccc2-c2ccccc21 CO;cC(=O)OC;cO IMPPAT3_PHYID005285 CID_471119 Gemin D gemin d|Gemin D CID_471119 O=CC(C(C1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OCC1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O O=CCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))O InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2 XKVYZLLWKHGKMT-UHFFFAOYSA-N CC(CCC1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OCC1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OCC1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CC=O;cC(=O)OC;cO;CO IMPPAT3_PHYID005286 CID_73989750 Camellin camellin CID_73989750 OCC1OC(Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O OCCOCOcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))CCC6OCOCC)CCC6O))O))O)))))))O))O InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 LRFDUPNLCDXZOE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12 CO;cOC(C)OC;cO;c=O;coc;COC(C)OC IMPPAT3_PHYID005287 CID_21594207 Chichipegenin camelliagenin a|chichipegenin CID_21594207 CHEMBL4093010 ZINC000138705346 OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@][C@@H]O)CCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1 CTNHZEZBBGIUJB-XRWCDFGBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005288 CID_12302285 Camelliagenin B camelliagenin b CID_12302285 O=CC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(O)C1(C2CC(CC1O)(C)C)CO)C)C O=CCC)CO)CCCC6CCCC6CC=CC6C)CCO)CC6CCCC6O)))C)C))))CO))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3 RJEBVLDZINEMCO-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CO;CC=C(C)C IMPPAT3_PHYID005289 CID_12302286 Camelliagenin C camelliagenin c CID_12302286 CHEBI:173217 OCC12C(O)CC(CC2C2=CCC3C(C2(CC1O)C)(C)CCC1C3(C)CCC(C1(C)CO)O)(C)C OCCCO)CCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)CO)))O)))))))))))))))C)C InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3 SPCSEMLFKVZFJN-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005290 CID_5429 Theobromine theobromin|theobromine|Theobromine CID_5429 CHEMBL1114 CHEBI:28946 ZINC000000002151 OBD445WZ5P SCHEMBL3184 MolPort-000-514-708 Cn1cnc2c1c(=O)[nH]c(=O)n2C Cncncc5c=O)[nH]c=O)n6C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;cnc;c=O;c[nH]c IMPPAT3_PHYID005291 CID_65064 Epigallocatechin gallate egcg|(-)-epigallocatechin 3-gallate|(-)-epigallocatechin-3-gallate|epigallocatechin-3-gallate|Epigallocatechin-3-gallate,|(-)-epigallocatechin 3-gallate (egcg)|(-)-epigallocatechin 3-o-gallate|(-)-epigallocatechin-3-o-gallate|Epigallocatechin-3-O-gallate,(-)-|(-)-epigallocatechin gallate|(+)-epigallocatechin-gallate|epigallocatechin gallate|Epigallocatechin gallate,(-)-|(-)-epigallocatechin-3-0-gallate CID_65064 CHEMBL297453 CHEBI:4806 ZINC000003870412 BQM438CTEL SCHEMBL35258 MolPort-001-741-358 Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005292 CID_5748168 Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one theaflavin digallate CID_5748168 Oc1cc2OC([C@@H](Cc2c(c1)O)O)c1cc2c(cc(c(c2c(c(=O)c1)O)OC(=O)c1cc(O)c(c(c1)O)O)O)[C@H]1Oc2cc(OC(=O)c3cc(O)c(c(c3)O)O)cc(c2C[C@H]1O)O OcccOC[C@@H]Cc6cc%10)O))))O))cccccccc6cc=O)c%11))O)))OC=O)cccO)ccc6)O))O))))))))O)))[C@H]OcccOC=O)cccO)ccc6)O))O)))))))ccc6C[C@H]%10O))))O InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1 TUJOKWPTOVJHLY-JBJHRQGLSA-N CC1CC(C2CCC3CCCCC3C2)CC2C(C3CCC4CCC(CC(C)C5CCCCC5)CC4C3)CCC(CC(C)C3CCCCC3)C2C1 OC1CC(C2CCC3CCCCC3O2)CC2C(C1)C(OC(O)C1CCCCC1)CCC2C1CCC2CCC(OC(O)C3CCCCC3)CC2O1 O=C(Oc1ccc2c(c1)OC(c1ccc(OC(=O)c3ccccc3)c3cc(=O)cc(C4CCc5ccccc5O4)cc13)CC2)c1ccccc1 cO;cOC;CO;c=O;cOC(c)=O IMPPAT3_PHYID005293 CID_169167 Theaflavin monogallates theaflavin monogallates|theaflavin monogallate a CID_169167 CHEMBL3039319 ZINC000003978504 SCHEMBL16909926 MolPort-044-831-687 Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2c(cc(c(c2c(c(=O)c1)O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccccccc6cc=O)c%11))O)))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1 KMJPKUVSXFVQGZ-WQLSNUALSA-N CC1CC(C2CC3CCCCC3CC2CC(C)C2CCCCC2)CC2C(CCCC2C2CCC3CCCCC3C2)C1 OC1CC2CCCC(C3CCC4CCCCC4O3)C2CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1 O=C(OC1Cc2ccccc2OC1c1cc(=O)cc2cccc(C3CCc4ccccc4O3)c2c1)c1ccccc1 cO;c=O;cOC;cC(=O)OC;CO IMPPAT3_PHYID005294 CID_2153 Theophylline theophylline|Theophylline CID_2153 CHEMBL190 CHEBI:28177 ZINC000018043251 0I55128JYK SCHEMBL4915 MolPort-001-737-342 Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 Cnc=O)nC)ccc6=O))[nH]cn5 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;c=O;c[nH]c;cnc IMPPAT3_PHYID005295 CID_15560299 (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol theasapogenol a|Theasapogenol A CID_15560299 OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 VKJLHZZPVLQJKG-HAIONMGCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005296 CID_12302288 Theasapogenol E theasapogenol e|camelliagenin e CID_12302288 CHEBI:168063 OCC12C(O)CC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C=O)O)C2CC(C(C1O)O)(C)C)C OCCCO)CCC=CCCC6C)CCCC6C)CCCC6C)C=O)))O))))))))))))C6CCCC%10O))O))C)C)))))C InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3 PADNECYMNLPKRN-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC=O IMPPAT3_PHYID005297 CID_124016 3,3'-Digalloylprocyanidin B2 procyanidin b-2 3,3'-di-o-gallate|procyanidin b2 3,3'-di-o-gallate|Procyanidin B2 3,3'-di-O-gallate CID_124016 CHEMBL39504 CHEBI:172846 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1 KTLUHRSHFRODPS-RIQPQZJCSA-N CC(CC1CC2CCCC(C3C4CCCCC4CC(C4CCCCC4)C3CC(C)C3CCCCC3)C2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCC(C3C4CCCCC4OC(C4CCCCC4)C3OC(O)C3CCCCC3)C2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2cccc(C3c4ccccc4OC(c4ccccc4)C3OC(=O)c3ccccc3)c2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005298 CID_13475125 Teasterone teasterone|Teasterone CID_13475125 CHEBI:26863 ZINC000030729772 O8HW7BJ06G O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 SBSXXCCMIWEPEE-GZKYLSGOSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID005299 CID_442543 Theasinensin A theasinensin a|Theasinensin A CID_442543 CHEMBL349197 CHEBI:9518 SCHEMBL449649 Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O))O InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1 YUULFXAQUWEYNP-GXAWFILRSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CC2CCCCC2CC1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1OC2CCCCC2CC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1Oc2ccccc2CC1OC(=O)c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005300 CID_467315 Theasinensin B theasinensin b|Theasinensin B CID_467315 CHEMBL159548 CHEBI:136610 ZINC000008214976 SCHEMBL5097745 Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O)O OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O))O InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 CTVAVEOYQKVFFY-DUSGSIEYSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2C1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1CCC2CCCCC2O1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1CCc2ccccc2O1)c1ccccc1 cO;cOC;cC(=O)OC;CO IMPPAT3_PHYID005301 CID_21676305 Kaempferol-3-O-(2'-O-beta-D-glucopyl)-beta-D-rutinoside camelliaside a CID_21676305 ZINC000255273331 MolPort-044-562-383 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 VNLOLXSJMINBIS-CFRIXVKNSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID005302 CID_25115190 Camelliaside B camelliaside b CID_25115190 CHEMBL501769 MolPort-044-562-384 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))O InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 LLPRITPJQPQXIR-BVDHFOMSSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;CO[C@@H](OC)C IMPPAT3_PHYID005303 CID_5488766 Camelliaside C camelliaside c CID_5488766 ZINC000195807712 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17+,18-,20+,21+,22-,25-,26+,27+/m1/s1 LKZDFKLGDGSGEO-MUKUJDNJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID005304 CID_10077822 1,4,6-tri-O-galloyl-beta-D-glucose 1,4,6-tri-o-galloyl-beta-d-glucose CID_10077822 CHEMBL450636 ZINC000049833289 SCHEMBL22495102 MolPort-047-483-750 O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@H]OC=O)cccO)ccc6)O))O)))))))[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6O))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1 SUAXOYITDJNGFM-BTPAJHBMSA-N CC(CCC1CC(CC(C)C2CCCCC2)CCC1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)CCC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)CCC1OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID005305 CID_12299984 A1-Barrigenol a1-barrigenol|barrigenol a1|Barrigenols-a1 CID_12299984 CHEMBL518227 ZINC000042875955 OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C OC[C@][C@@H]O)CCC[C@H]6C=CC[C@H][C@@][C@@]6[C@H][C@H]%14O))O))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1 MBKUYULYIBPFSF-OJSXYETASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005306 CID_91692437 Spinasterone spinasterone CID_91692437 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22?,25-,26+,27+,28+,29-/m1/s1 DZUAZCZFSVNHEF-SOGLFJHPSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 C/C=C/C;CC=C(C)C;CC(=O)C IMPPAT3_PHYID005307 CID_156908037 Theaflagallin theaflagallin|theaflagallin CID_156908037 CHEMBL3955812 SCHEMBL12782258 Oc1cc2OC(C(Cc2c(c1)O)O)c1cc(O)c(=O)c2c(c1)cc(O)c(c2O)O OcccOCCCc6cc%10)O))))O))cccO)c=O)ccc7)ccO)cc6O))O InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26) KOXRJHMEFYNYME-UHFFFAOYSA-N CC1CCC(C2CCC3CCCCC3C2)CC2CCCCC12 OC1CCC(C2CCC3CCCCC3O2)CC2CCCCC12 O=c1ccc(C2CCc3ccccc3O2)cc2ccccc12 cO;cOC;CO;c=O IMPPAT3_PHYID005308 CID_71307578 Theaflavin-3'-O-gallate theaflavin-3'-o-gallate CID_71307578 Oc1cc2O[C@H](C3CCC(=O)c4c(C3)c(cc(c4O)O)[C@H]3Oc4cc(O)cc(c4C[C@H]3O)O)[C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O OcccO[C@H]CCCC=O)ccC7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))))))[C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1 ODDFMQLXQNKFDP-TVKYVOJTSA-N CC(CC1CC2CCCCC2CC1C1CCC(C)C2CCCC(C3CCC4CCCCC4C3)C2C1)C1CCCCC1 OC1CCC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)CC2C1CCCC2C1CCC2CCCCC2O1 O=C(OC1Cc2ccccc2OC1C1CCC(=O)c2cccc(C3CCc4ccccc4O3)c2C1)c1ccccc1 cO;cOC;cC(=O)OC;cC(=O)C;CO IMPPAT3_PHYID005309 CID_107905 (-)-Epicatechin gallate (-)-epicatechin 3-gallate|(-)-epicatechin-3-gallate|(-)-epicatechin 3-o-gallate|(-)-epicatechin-3-o-gallate|(-)-epicatechin gallate|(-)-epicatechin-gallate|Epicatechin gallate,(-)-|l-epicatechin gallate CID_107905 CHEMBL36327 CHEBI:70255 ZINC000003978503 92587OVD8Z SCHEMBL39047 MolPort-001-740-964 Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 LSHVYAFMTMFKBA-TZIWHRDSSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005310 CID_467295 Epiafzelechin 3-O-gallate (-)-epiafzelechin-3-o-gallate|3-galloyl-(-)-epiafzelechin CID_467295 CHEMBL159706 CHEBI:136552 ZINC000014727965 SCHEMBL9100860 MolPort-046-508-979 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O Occcccc6))[C@H]OcccO)ccc6C[C@H]%10OC=O)cccO)ccc6)O))O))))))))))O InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1 SDZPYNMXGUHFMZ-TZIWHRDSSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005311 CID_467296 Epicatechin 3-O-(3-O-methylgallate) (-)-epicatechin-3-o(3-o-methyl)-gallate CID_467296 CHEMBL158521 CHEBI:136553 ZINC000014642643 MolPort-039-338-958 COc1cc(cc(c1O)O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O COcccccc6O))O)))C=O)O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1 XGTBMCGGGJLOPS-IFMALSPDSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005312 CID_467297 Epicatechin 3-O-(4-O-methylgallate) (-)-epicatechin-3-o-(4-o-methyl)-gallate CID_467297 CHEMBL159433 CHEBI:176148 COc1c(O)cc(cc1O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O COccO)cccc6O)))C=O)O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1 BXDRTHBTGNNTEW-NHCUHLMSSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005313 CID_558458 3,3-Dimethylhexanal 3,3-dimethylhexanal CID_558458 SCHEMBL1410793 CCCC(CC=O)(C)C CCCCCC=O)))C)C InChI=1S/C8H16O/c1-4-5-8(2,3)6-7-9/h7H,4-6H2,1-3H3 IHEORNQYISDNQZ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID005314 CID_537338 Heptadecenal heptadecenal CID_537338 CCCCCCCCCCCCCCC=CC=O CCCCCCCCCCCCCCC=CC=O InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h15-17H,2-14H2,1H3 UQLOJDJIDRLJJE-UHFFFAOYSA-N CC=CC=O IMPPAT3_PHYID005315 CID_545651 Henicosyl formate 1-heneicosyl formate CID_545651 SCHEMBL2855749 CCCCCCCCCCCCCCCCCCCCCOC=O CCCCCCCCCCCCCCCCCCCCCOC=O InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23/h22H,2-21H2,1H3 ZMGJNJFHZNMVCW-UHFFFAOYSA-N COC=O IMPPAT3_PHYID005316 CID_5326164 4-Hexen-2-one 4-hexen-2-one, (e)- CID_5326164 SCHEMBL2619425 C/C=C/CC(=O)C C/C=C/CC=O)C InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3/b4-3+ YRXUQYBLFBZHNE-ONEGZZNKSA-N C/C=C/C;CC(C)=O IMPPAT3_PHYID005317 CID_139121 3-Ethylcyclopentanone 3-ethylcyclopentanone CID_139121 SCHEMBL1523518 MolPort-011-284-955 CCC1CCC(=O)C1 CCCCCC=O)C5 InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3 XERALSLWOPMNRJ-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C IMPPAT3_PHYID005318 CID_6420399 2,5-Octanedione 2,5-octanedione CID_6420399 ZINC000002584520 SCHEMBL4084926 MolPort-002-501-809 CCCC(=O)CCC(=O)C CCCC=O)CCC=O)C InChI=1S/C8H14O2/c1-3-4-8(10)6-5-7(2)9/h3-6H2,1-2H3 SPDFSSLYVRCMDZ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005319 CID_14291 3,5-Dimethyl-2-cyclohexen-1-one 3,5-dimethyl-2-cyclohexen-1-one CID_14291 SCHEMBL1042381 MolPort-001-781-500 CC1CC(=CC(=O)C1)C CCCC=CC=O)C6)))C InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3 NOQKKFBBAODEHN-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID005320 CID_5363898 4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one 4-(2,4,4-trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one CID_5363898 CC(=O)/C=C/C1=C(C)CC(C=C1)(C)C CC=O)/C=C/C=CC)CCC=C6))C)C InChI=1S/C13H18O/c1-10-9-13(3,4)8-7-12(10)6-5-11(2)14/h5-8H,9H2,1-4H3/b6-5+ HYYFMTHLPBTTPM-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC(=O)/C=C/C1=C(C)CCC=C1 IMPPAT3_PHYID005321 CID_102495 2-Methyloctan-1-ol 2-methyl-1-octanol CID_102495 4FT7336DZ7 SCHEMBL226264 MolPort-006-112-435 CCCCCCC(CO)C CCCCCCCCO))C InChI=1S/C9H20O/c1-3-4-5-6-7-9(2)8-10/h9-10H,3-8H2,1-2H3 IGVGCQGTEINVOH-UHFFFAOYSA-N CO IMPPAT3_PHYID005322 CID_527427 (2S,4R)-p-Mentha-1(7),8-dien-2-ol p-mentha-1(7),8-dien-2-ol CID_527427 CHEBI:171972 SCHEMBL1276730 CC(=C)C1CCC(=C)C(C1)O CC=C)CCCC=C)CC6)O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3 PNVTXOFNJFHXOK-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID005323 CID_579336 Dihydro-beta-ionol dihydro-beta-ionol|dihydro-β-ionol CID_579336 S3T0WG30TW SCHEMBL891527 CC(CCC1=C(C)CCCC1(C)C)O CCCCC=CC)CCCC6C)C)))))))))O InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3 VSYLEWGIVLSDIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(C)C)C;CO IMPPAT3_PHYID005324 CID_95337 2-Hexyl-1-decanol 2-hexyl-1-decanol CID_95337 CHEMBL3560208 151Z7P1317 SCHEMBL15863 MolPort-001-787-200 CCCCCCCCC(CCCCCC)CO CCCCCCCCCCCCCCC))))))CO InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3 XULHFMYCBKQGEE-UHFFFAOYSA-N CO IMPPAT3_PHYID005325 CID_530395 2,3,3-Trimethyl-1-hexene 2,3,3-trimethyl-1-hexene CID_530395 SCHEMBL789061 CCCC(C(=C)C)(C)C CCCCC=C)C))C)C InChI=1S/C9H18/c1-6-7-9(4,5)8(2)3/h2,6-7H2,1,3-5H3 FJJUXGUOHOVYPK-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID005326 CID_140668 3,3,4-Trimethylheptane 3,3,4-trimethylheptane CID_140668 SCHEMBL599087 CCCC(C(CC)(C)C)C CCCCCCC))C)C))C InChI=1S/C10H22/c1-6-8-9(3)10(4,5)7-2/h9H,6-8H2,1-5H3 WRBHKVWLEIYLDZ-UHFFFAOYSA-N IMPPAT3_PHYID005327 CID_543985 (1-Methylbutyl)cyclohexane (1-methylbutyl)-cyclohexane|(1-Methylbutyl)cyclohexane CID_543985 SCHEMBL135097 CCCC(C1CCCCC1)C CCCCCCCCCC6))))))C InChI=1S/C11H22/c1-3-7-10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3 ZYJFJURMFHCWOB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID005328 CID_138181 Cyclopentene, 1-heptyl- 1-hepthyl-1-cyclopentene CID_138181 SCHEMBL9205180 CCCCCCCC1=CCCC1 CCCCCCCC=CCCC5 InChI=1S/C12H22/c1-2-3-4-5-6-9-12-10-7-8-11-12/h10H,2-9,11H2,1H3 FALRQTIXQCGLJF-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=C(C)C IMPPAT3_PHYID005329 CID_69821 1-Dodecyne 1-dodecyne CID_69821 ZINC000002534756 SCHEMBL313297 MolPort-001-768-985 CCCCCCCCCCC#C CCCCCCCCCCC#C InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3 ZVDBUOGYYYNMQI-UHFFFAOYSA-N C#CC IMPPAT3_PHYID005330 CID_20595 1,2-Dihydro-1,5,8-trimethylnaphthalene 1,2-dihydro-1,5,8-trimethyl-naphthalene|naphthalene, 1,2-dihydro-1,5,8- trimethyl- CID_20595 Y6D44B0088 SCHEMBL5576599 CC1CC=Cc2c1c(C)ccc2C CCCC=Ccc6cC)ccc6C InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3 YJFOZRTWRVNHOG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=Cc2ccccc2CC1 cC=CC IMPPAT3_PHYID005331 CID_17901 2-Cyclohexyloctane 2-cyclohexyloctane CID_17901 SCHEMBL9213061 CCCCCCC(C1CCCCC1)C CCCCCCCCCCCCC6))))))C InChI=1S/C14H28/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h13-14H,3-12H2,1-2H3 IRKYBYIUHWZQGP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID005332 CID_530070 10-Methylnonadecane 10-methylnonadecane CID_530070 ZINC000103600935 SCHEMBL2991391 CCCCCCCCCC(CCCCCCCCC)C CCCCCCCCCCCCCCCCCCC)))))))))C InChI=1S/C20H42/c1-4-6-8-10-12-14-16-18-20(3)19-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3 MIKKTERVKUURCM-UHFFFAOYSA-N IMPPAT3_PHYID005333 CID_5282708 3-Hexenoic acid e-3-hexenoic acid|3-hexenoic acid CID_5282708 CHEBI:49285 ZINC000001634093 9B3N069EDG SCHEMBL37416 MolPort-001-792-029 CC/C=C/CC(=O)O CC/C=C/CC=O)O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+ XXHDAWYDNSXJQM-ONEGZZNKSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID005334 CID_123568 3-Methyl-4-penten-1-ol acetate 4-penten-1-ol, 3-methyl-, acetate CID_123568 C=CC(CCOC(=O)C)C C=CCCCOC=O)C)))))C InChI=1S/C8H14O2/c1-4-7(2)5-6-10-8(3)9/h4,7H,1,5-6H2,2-3H3 KZUOLSGYSYIQHE-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID005335 CID_580935 1-Cyclohexen-1-ol, 2,6-dimethyl-, acetate 1-cyclohexen-1-ol, 2,6-dimethyl-,acetate CID_580935 CC(=O)OC1=C(C)CCCC1C CC=O)OC=CC)CCCC6C InChI=1S/C10H16O2/c1-7-5-4-6-8(2)10(7)12-9(3)11/h7H,4-6H2,1-3H3 KYCWEGRYYVNZLT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)OC(=C(C)C)C IMPPAT3_PHYID005336 CID_551387 Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester|2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester CID_551387 CHEBI:145718 SCHEMBL4671992 CC(C(C(C)(C)C)O)COC(=O)C(C)C CCCCC)C)C))O))COC=O)CC)C InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3 WXFRFCWHHBELIH-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID005337 CID_5365696 Hexanoic acid, 4-hexen-1-yl ester hexanoic acid, 4-hexenyl ester CID_5365696 CCCCCC(=O)OCCC/C=C/C CCCCCC=O)OCCC/C=C/C InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3,5H,4,6-11H2,1-2H3/b5-3+ DYOGMCCRMUFRSF-HWKANZROSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID005338 CID_10989 Diisopentyl ether isopentyl ether CID_10989 ZINC000001699894 5X9P91566R SCHEMBL42956 MolPort-001-783-777 CC(CCOCCC(C)C)C CCCCOCCCC)C)))))))C InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3 AQZGPSLYZOOYQP-UHFFFAOYSA-N COC IMPPAT3_PHYID005339 CID_579338 1-Ethyl-1H-pyrrole-2-carbaldehyde 1-ethyl-1h-pyrrole-2-carboxaldehyde CID_579338 CHEBI:173336 ZINC000008728204 51J1CE738Y SCHEMBL5403668 MolPort-006-188-468 O=Cc1cccn1CC O=Cccccn5CC InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3 DVLGEHCERRWDIX-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cC=O;cn(C)c IMPPAT3_PHYID005340 CID_7583 Diphenyl ether diphenyl ether CID_7583 CHEMBL38934 CHEBI:39258 ZINC000001504642 3O695R5M1U SCHEMBL12286 MolPort-000-871-961 c1ccc(cc1)Oc1ccccc1 cccccc6))Occcccc6 InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H USIUVYZYUHIAEV-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cOc IMPPAT3_PHYID005341 CID_790 Hypoxanthine hypoxanthine CID_790 CHEMBL1427 CHEBI:17368 ZINC000018153302 2TN51YD919 SCHEMBL25381 MolPort-003-941-579 O=c1nc[nH]c2c1[nH]cn2 O=cnc[nH]cc6[nH]cn5 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1NCNC2NCNC12 O=c1nc[nH]c2nc[nH]c12 c=O;cnc;c[nH]c IMPPAT3_PHYID005342 CID_62698 Dextrin dextrins CID_62698 SCHEMBL1091972 MolPort-020-002-287 OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]OCO[C@@H][C@@H]CO))O[C@@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 FYGDTMLNYKFZSV-MRCIVHHJSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 CO;COC(C)OC;CO[C@H](O)C IMPPAT3_PHYID005343 CID_45359583 Proanthocyanidin A-6 3-o-(4-hydroxybenzoyl)-(2r,3r)-3,3,4,5,7-pentahydroxyflavan CID_45359583 ZINC000067903315 Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc1c(c2O)C[C@H]([C@H](O1)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@][C@@H][C@H]6ccO6)cccc6O))C[C@H][C@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O InChI=1S/C30H24O12/c31-13-7-19(36)24-22(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-23(42-30)10-21-14(27(25)38)9-20(37)28(40-21)11-1-3-15(32)17(34)5-11/h1-8,10,20,26,28-29,31-39H,9H2/t20-,26-,28-,29-,30+/m1/s1 BEPYKTSNKZMROV-FEEPWOQDSA-N C1CCC(C2CCC3CC4C(CC3C2)CC2(C3CCCCC3)CC3CCCCC3C4C2)CC1 C1CCC(C2CCC3CC4C(CC3O2)OC2(C3CCCCC3)CC4C3CCCCC3O2)CC1 c1ccc(C2CCc3cc4c(cc3O2)OC2(c3ccccc3)CC4c3ccccc3O2)cc1 cO;CO;cO[C@](c)(C)Oc;cOC IMPPAT3_PHYID005344 CID_21629801 Epigallocatechin 3-O-cinnamate 3-o-cinnamoyl-epigallocatechin CID_21629801 CHEBI:175514 ZINC000059727634 O=C(O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O)/C=C/c1ccccc1 O=CO[C@@H]CccO)cccc6O[C@@H]%10cccO)ccc6)O))O)))))))))O))))))))/C=C/cccccc6 InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1 GQGIIUWXMCBYIJ-UMMIVNDFSA-N CC(CCC1CCCCC1)CC1CC2CCCCC2CC1C1CCCCC1 OC(CCC1CCCCC1)OC1CC2CCCCC2OC1C1CCCCC1 O=C(C=Cc1ccccc1)OC1Cc2ccccc2OC1c1ccccc1 c/C=C/C(=O)OC;cO;cOC IMPPAT3_PHYID005345 CID_36586 1-(3,4,5-Trihydroxyphenyl)ethanone 345-trihydroxyacetophenone CID_36586 CHEMBL228050 ZINC000002009969 SCHEMBL96069 MolPort-039-322-891 CC(=O)c1cc(O)c(c(c1)O)O CC=O)cccO)ccc6)O))O InChI=1S/C8H8O4/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-3,10-12H,1H3 IBKQQKPQRYUGBJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID005346 CID_7144 2-Methoxy-4-methylphenol 4-methyl-guaiacol|4-methylguaiacol|creosol|2-methoxy-4-methylphenol|2-methoxy-p-cresol|2-Methoxy-4-methylphenol CID_7144 CHEMBL3182715 CHEBI:89886 ZINC000003875629 W9GW1KZG6N SCHEMBL92236 MolPort-001-770-303 COc1cc(C)ccc1O COcccC)ccc6O InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3 PETRWTHZSKVLRE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID005347 CID_102156383 [(2R,3R)-8-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 8-c-ascorbylepigallocatechin 3-o-gallate CID_102156383 O[C@H]([C@H]1OC(=O)C(=C1O)O)COc1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O O[C@H][C@H]OC=O)C=C5O))O)))))COccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O InChI=1S/C28H24O17/c29-11-6-16(34)26(42-7-17(35)25-21(38)22(39)28(41)45-25)24-10(11)5-18(23(44-24)8-1-12(30)19(36)13(31)2-8)43-27(40)9-3-14(32)20(37)15(33)4-9/h1-4,6,17-18,23,25,29-39H,5,7H2/t17-,18+,23+,25+/m0/s1 MMINOQCOHOXHST-JBGLNQESSA-N CC1CCC(CCCC2CCCC3CC(CC(C)C4CCCCC4)C(C4CCCCC4)CC23)C1 OC1CCC(CCOC2CCCC3CC(OC(O)C4CCCCC4)C(C4CCCCC4)OC32)O1 O=C1C=CC(CCOc2cccc3c2OC(c2ccccc2)C(OC(=O)c2ccccc2)C3)O1 CO;O=C1OCC(O)=C1O;cOC;cO;cC(=O)OC IMPPAT3_PHYID005348 CID_467310 Assamicain B assamicain a CID_467310 CHEMBL348910 ZINC000169372793 SCHEMBL5087872 Oc1cc(O)c(c(c1)O)C[C@H]([C@@H](c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O))C[C@H][C@@H]ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O)))))cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m1/s1 SKYSKYXPHIEIOH-HGFNXMTOSA-N CC(CC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)CC(C)C3CCCCC3)C2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)OC(O)C3CCCCC3)C2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2cccc(C(c3ccccc3)C(Cc3ccccc3)OC(=O)c3ccccc3)c2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005349 CID_7504 Benzylamine benzylamine|moringine CID_7504 CHEMBL522 CHEBI:40538 ZINC000006096244 A1O31ROR09 SCHEMBL373 MolPort-000-871-513 NCc1ccccc1 NCcccccc6 InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 WGQKYBSKWIADBV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN IMPPAT3_PHYID005350 CID_13831063 (+)-Gallocatechin-(4alpha->8)-(+)-catechin callocatechin(4alpha¡ú8)epicatechin CID_13831063 CHEBI:75664 ZINC000096095381 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1 ZYDDITZPGFXQSD-SMSOEIQDSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID005351 CID_11699925 (+)-Catechin-(4alpha->8)-(-)-epigallocatechin catechin(4alpha¡ú8)epigallocatechin CID_11699925 CHEBI:75667 ZINC000085862081 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccO)ccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1 YJMNEZANCYQLJR-QKFRQTJPSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID005352 CID_64802 Dihydrochalcone dihydrochalcone CID_64802 CHEMBL490512 CHEBI:71231 ZINC000001089845 H5W525SX7Q SCHEMBL30572 MolPort-000-861-100 O=C(c1ccccc1)CCc1ccccc1 O=Ccccccc6))))))CCcccccc6 InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 QGGZBXOADPVUPN-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cC(C)=O IMPPAT3_PHYID005353 CID_65056 (+)-epicatechin-3-O-gallate epicatechin gallate CID_65056 CHEMBL126142 CHEBI:76126 ZINC000004544252 SCHEMBL4639313 Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@H][C@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 LSHVYAFMTMFKBA-FPOVZHCZSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005354 CID_442678 Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester epicatechin(4beta¡ú8)epigallocatechin 3-o-gallate|epigallocatechin (4beta->8)- epigallocatechin-3-o-gallate ester CID_442678 CHEBI:4807 ZINC000008234331 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 LQQNPVZIFKLQPE-RGOYVLDUSA-N CC(CC1CC2CCCC(C3CC(C4CCCCC4)CC4CCCCC43)C2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCC(C3CC(C4CCCCC4)OC4CCCCC43)C2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2cccc(C3CC(c4ccccc4)Oc4ccccc43)c2OC1c1ccccc1)c1ccccc1 cO;cOC;CO;cC(=O)OC IMPPAT3_PHYID005355 CID_6178836 Theaflavic acid epitheaflavic acid CID_6178836 SCHEMBL12782230 Oc1cc2OC(C(Cc2c(c1)O)O)c1cc(O)c(c2c1cc(cc(=O)c2O)C(=O)O)O OcccOCCCc6cc%10)O))))O))cccO)ccc6cccc=O)c7O))))C=O)O))))))O InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30) SDSXQESYQIRNNR-UHFFFAOYSA-N CC1CCCC2C(CCCC2C2CCC3CCCCC3C2)C1 OC1CCCC2C(CCCC2C2CCC3CCCCC3O2)C1 O=c1cccc2c(C3CCc4ccccc4O3)cccc2c1 cO;cOC;CO;c=O;cC(=O)O IMPPAT3_PHYID005356 CID_57524537 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid epitheaflavic acid 3-gallate CID_57524537 CHEBI:172755 Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c2c1cc(cc(=O)c2O)C(=O)O)O OcccO)ccc6)OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccc=O)c7O))))C=O)O))))))O InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39) RQTWDINIJYBFNS-UHFFFAOYSA-N CC1CCCC2C(CCCC2C2CC3CCCCC3CC2CC(C)C2CCCCC2)C1 OC1CCCC2C(CCCC2C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1 O=C(OC1Cc2ccccc2OC1c1cccc2cc(=O)cccc12)c1ccccc1 cO;c=O;cC(=O)O;cOC;cC(=O)OC IMPPAT3_PHYID005357 CID_199472 (-)-Gallocatechin gallate gallocatechin gallate|Gallocatechin gallate,(-)- CID_199472 CHEMBL264938 CHEBI:156271 ZINC000003870413 IRW3C4Y31Q SCHEMBL49461 MolPort-003-941-527 Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005358 CID_5352626 Jasmine lactone jasmin lactone|jasmine lactone|jasmine lactone|Jasmin lactone|cis-jasmene lactone|cis-jasmene lactone|(z)-jasmin lactone CID_5352626 H8558L43SR SCHEMBL2939421 CC/C=C\CC1CCCC(=O)O1 CC/C=C\CCCCCC=O)O6 InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3- XPPALVZZCMPTIV-ARJAWSKDSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID005359 CID_100936097 [(2R,3R)-2-[8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,6-trihydroxy-3-oxo-8bH-cyclopenta[b][1]benzofuran-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate oolongtheanin CID_100936097 Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)C1=CC(=O)C2(C1c1c(cc(c(c1O2)O)O)C1Oc2cc(O)cc(c2CC1OC(=O)c1cc(O)c(c(c1)O)O)O)O OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))C=CC=O)CC5cccccc6O9))O))O)))COcccO)ccc6CC%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O InChI=1S/C43H32O21/c44-15-5-21(46)17-10-30(62-41(57)13-1-23(48)35(54)24(49)2-13)38(60-28(17)7-15)19-9-27(52)37(56)40-33(19)34-20(12-32(53)43(34,59)64-40)39-31(11-18-22(47)6-16(45)8-29(18)61-39)63-42(58)14-3-25(50)36(55)26(51)4-14/h1-9,12,30-31,34,38-39,44-52,54-56,59H,10-11H2/t30?,31-,34?,38?,39-,43?/m1/s1 YYUUNHNAFZSUQJ-IGYZVPSASA-N CC(CC1CC2CCCCC2CC1C1CCCC2CC3C(C)CC(C4CC5CCCCC5CC4CC(C)C4CCCCC4)C3C21)C1CCCCC1 OC1CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C2C1OC1CCCC(C3OC4CCCCC4CC3OC(O)C3CCCCC3)C12 O=C(OC1Cc2ccccc2OC1C1=CC(=O)C2Oc3cccc(C4Oc5ccccc5CC4OC(=O)c4ccccc4)c3C12)c1ccccc1 cO;cOC;cC(=O)OC;cOC1(O)CC(C)=CC1=O IMPPAT3_PHYID005360 CID_107876 Procyanidin procyanadin|procyanidin|procyanidins|Procyanidin CID_107876 CHEBI:166895 SCHEMBL15091123 MolPort-009-758-937 Oc1cc(O)c2c(c1)OC(C(C2)OC1(Oc2cc(O)cc(c2C(C1O)O)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)OCCC6)OCOcccO)ccc6CC%10O))O)))O)))))))cccccc6)O))O))))))))cccccc6)O))O InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 HGVVOUNEGQIPMS-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3CC2CC2(C3CCCCC3)CCC3CCCCC3C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2(C3CCCCC3)CCC3CCCCC3O2)CC1 c1ccc(C2Oc3ccccc3CC2OC2(c3ccccc3)CCc3ccccc3O2)cc1 cO;cOC;cOC(c)(OC)C;CO IMPPAT3_PHYID005361 CID_14521014 Prodelphinidin A2 3'-gallate prodelphinidin a2 3-gallate CID_14521014 Oc1cc(O)c2c(c1)OC1(C(C2c2c(O1)cc(c1c2OC(C(C1)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)OCCC6ccO6)cccc6OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2 WXQMTHFXSUBUEQ-UHFFFAOYSA-N CC(CC1CC2CCC3CC4(C5CCCCC5)CC5CCCCC5C(C4)C3C2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCC3OC4(C5CCCCC5)CC(C5CCCCC5O4)C3C2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccc3c(c2OC1c1ccccc1)C1CC(c2ccccc2)(Oc2ccccc21)O3)c1ccccc1 cO;cOC(c)(C)Oc;cOC;cC(=O)OC;CO IMPPAT3_PHYID005362 CID_442682 Gallocatechin-(4alpha->8)-epigallocatechin prodelphinidin b4|Gallocatechin(4α-8)epigallocatechin CID_442682 CHEMBL349509 CHEBI:5270 ZINC000004098615 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccO)ccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 RTEDIEITOBJPNI-MMKMIGCXSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID005363 CID_5281807 Puerarin puerarin|Puerarin CID_5281807 CHEMBL486386 CHEBI:8633 ZINC000004098745 Z9W8997416 SCHEMBL8581666 MolPort-003-939-176 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6))O InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 HKEAFJYKMMKDOR-VPRICQMDSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID005364 CID_73330 Strictinin strictinin|Strictinin CID_73330 CHEMBL504212 ZINC000049898261 O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@@H]O[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1 FYIJLTSMNXUNLT-CXQFPWCTSA-N CC(CC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CCC2C1)C1CCCCC1 OC(OC1CCC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1 O=C(OC1CCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cO IMPPAT3_PHYID005365 CID_114777 5H-Benzocyclohepten-5-one, 1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy- theaflavin CID_114777 CHEMBL346119 CHEBI:136609 ZINC000003978446 1IA46M0D13 SCHEMBL19551 MolPort-027-720-916 Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)O)c1cc(=O)c(c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O OcccO[C@@H][C@@H]Cc6cc%10)O))))O))ccc=O)cccc7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 IPMYMEWFZKHGAX-ZKSIBHASSA-N CC1CC(C2CCC3CCCCC3C2)CC2C(CCCC2C2CCC3CCCCC3C2)C1 OC1CC(C2CCC3CCCCC3O2)CC2C(CCCC2C2CCC3CCCCC3O2)C1 O=c1cc(C2CCc3ccccc3O2)cc2c(C3CCc4ccccc4O3)cccc2c1 cO;cOC;CO;c=O IMPPAT3_PHYID005366 CID_439378 L-Theanine l-theanine|theanine CID_439378 CHEMBL3039113 CHEBI:58128 ZINC000001532828 8021PR16QO SCHEMBL190716 MolPort-002-317-364 CCNC(=O)CC[C@@H](C(=O)O)N CCNC=O)CC[C@@H]C=O)O))N InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 DATAGRPVKZEWHA-YFKPBYRVSA-N CNC(C)=O;CC(=O)O;CN IMPPAT3_PHYID005367 CID_467317 Theasinensin C theasinensin c CID_467317 CHEMBL264042 CHEBI:136611 ZINC000027757497 Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O)O OcccO[C@@H][C@@H]Cc6cc%10)O))))O))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))O))O InChI=1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1 JPBGHWKYWUEIOT-XYTTVBAYSA-N C1CCC2CC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4C3)CCC2C1 C1CCC2OC(C3CCCCC3C3CCCCC3C3CCC4CCCCC4O3)CCC2C1 c1ccc2c(c1)CCC(c1ccccc1-c1ccccc1C1CCc3ccccc3O1)O2 cO;cOC;CO IMPPAT3_PHYID005368 CID_467316 Theasinensin F theasinensin f CID_467316 CHEMBL159692 CHEBI:136612 ZINC000169333962 SCHEMBL7432622 Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(cc1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O OcccO[C@@H][C@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccccc6O))O))O)))[C@H]OcccO)ccc6C[C@H]%10OC=O)cccO)ccc6)O))O))))))))))O))))))))))))O InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35+,41+,42+/m0/s1 JLFHSPGTENNODT-ZCIKIRASSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1C1CCCCC1C1CC2CCCCC2CC1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1C1CCCCC1C1OC2CCCCC2CC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1-c1ccccc1C1Oc2ccccc2CC1OC(=O)c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID005369 CID_4938 Propentofylline propentofylline CID_4938 CHEMBL1079905 CHEBI:32061 ZINC000001915505 5RTA398U4H SCHEMBL74602 MolPort-003-666-436 CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C CCCncncc5c=O)nCCCCC=O)C))))))c=O)n6C InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 RBQOQRRFDPXAGN-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;cnc;c=O;CC(C)=O IMPPAT3_PHYID005370 CID_2984 Denbufylline denbufylline CID_2984 CHEMBL277465 CHEBI:92669 ZINC000001999244 04B949KO6F SCHEMBL127152 CCCCn1c(=O)c2n(cnc2n(c1=O)CCCC)CC(=O)C CCCCnc=O)cncnc5nc9=O))CCCC))))))))CC=O)C InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3 HJPRDDKCXVCFOH-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;c=O;cnc;CC(C)=O IMPPAT3_PHYID005371 CID_101288319 Cachineside I cachineside i CID_101288319 ZINC000095909936 O=CC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC=CO[C@H][C@H][C@@H]6C[C@@H][C@@H]5C))O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8+,9-,10+,11+,12+,13-,14+,15-,16-/m0/s1 OYOXNRVULYNDRW-LUOSXTABSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO[C@@H](O[C@H]1CCC(C=O)=CO1)C;CO IMPPAT3_PHYID005372 CID_28937 Oct-3-en-1-ol oct-3-en-1-01|oct-3-en-1-ol CID_28937 SCHEMBL473592 CCCCC=CCCO CCCCC=CCCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3 YDXQPTHHAPCTPP-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID005373 CID_14296 2,3,5,6-Tetramethylpyrazine tetramethylpyrazine|Tetramethylpyrazine|ligustrazine CID_14296 CHEMBL303697 CHEBI:133246 ZINC000000004042 V80F4IA5XG SCHEMBL77624 MolPort-002-473-658 Cc1nc(C)c(nc1C)C CcncC)cnc6C)))C InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 FINHMKGKINIASC-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID005374 CID_6365436 Undec-5-en-2-one undec-5-en-2-one CID_6365436 ZINC000038613944 SCHEMBL1784609 CCCCC/C=C/CCC(=O)C CCCCC/C=C/CCC=O)C InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-8H,3-6,9-10H2,1-2H3/b8-7+ GAZJVINYNDPROS-BQYQJAHWSA-N CC(C)=O;C/C=C/C IMPPAT3_PHYID005375 CID_53755061 Spiroxabovolide spiroxabovolide|Spiroxabovolide CID_53755061 SCHEMBL11884402 CC1CCCC2(O1)OC(=O)C(=C2C)C CCCCCCO6)OC=O)C=C5C))C InChI=1S/C11H16O3/c1-7-5-4-6-11(13-7)9(3)8(2)10(12)14-11/h7H,4-6H2,1-3H3 DDVFHERXRGWVAP-UHFFFAOYSA-N CC1CCC2(CCCCC2)C1 OC1CCC2(CCCCO2)O1 O=C1C=CC2(CCCCO2)O1 COC1(C)OC(=O)C(C)=C1C IMPPAT3_PHYID005376 CID_41126 2,3,5-Trimethyl-2-cyclopentenone 2,3,5-trimethylcyclopent-2- en-1-one CID_41126 T2VPY5O92H SCHEMBL2806741 CC1CC(=C(C1=O)C)C CCCC=CC5=O))C))C InChI=1S/C8H12O/c1-5-4-6(2)8(9)7(5)3/h6H,4H2,1-3H3 HNZWNWPTJZTRTK-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID005377 CID_61780 Perillyl acetate perillyl acetate|perilla acetate|perillaacetate|perillyl acetate <0.1 CID_61780 7P95D01XYJ SCHEMBL1302136 CC(=O)OCC1=CCC(CC1)C(=C)C CC=O)OCC=CCCCC6))C=C)C InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3 WTXBCFKGCNWPLS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID005378 CID_7409 1-Phenylethanol 1-phenylethanol|1-phenylethyl-alcohol|1-phenylethanol|styrallyl alcohol|Ethanol, 1-phenyl|1-phenyl ethanol|1-phenyle thanol|methyl phenyl carbinol CID_7409 CHEMBL508917 CHEBI:669 E6O895DQ52 SCHEMBL2164 MolPort-001-788-492 CC(c1ccccc1)O CCcccccc6))))))O InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 WAPNOHKVXSQRPX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID005379 CID_6210220 2-Methyl-3-(2-furyl)propenal 2-methyl-3-(2-furyl)acrolein CID_6210220 ZINC000005183820 SCHEMBL873405 MolPort-000-998-522 O=C/C(=C/c1ccco1)/C O=C/C=C/cccco5))))))/C InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+ ZNBXZUKDRRRQJK-FNORWQNLSA-N C1CCCC1 C1CCOC1 c1ccoc1 c/C=C(\C)C=O;coc IMPPAT3_PHYID005380 CID_13854 Pyrrole-2-carboxaldehyde 2-formylpyrrole|pyrrole-2-carboxaldehyde CID_13854 CHEMBL2229658 CHEBI:59978 ZINC000001069171 068TSM6S6P SCHEMBL22163881 MolPort-000-142-353 O=Cc1ccc[nH]1 O=Ccccc[nH]5 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H ZSKGQVFRTSEPJT-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cC=O;c[nH]c IMPPAT3_PHYID005381 CID_1757003 Pseudoionone pseudoionone CID_1757003 CHEMBL4469540 CHEBI:67207 ZINC000002101359 Z6K5D761AV SCHEMBL372459 MolPort-001-780-265 C/C(=C\C=C\C(=O)C)/CCC=C(C)C C/C=C\C=C\C=O)C)))))/CCC=CC)C InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ JXJIQCXXJGRKRJ-KOOBJXAQSA-N CC(=O)/C=C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID005382 CID_11092 Paeonol paeonol|resacetephenone-4-methyl ether(peonol) CID_11092 CHEMBL1079227 CHEBI:69581 ZINC000000001906 3R834EPI82 SCHEMBL1449478 MolPort-001-537-637 COc1ccc(c(c1)O)C(=O)C COcccccc6)O))C=O)C InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 UILPJVPSNHJFIK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;cC(C)=O IMPPAT3_PHYID005383 CID_5367460 Ethyl linolenate ethyl linolenate|Ethyl linolenate|ethyl linolenate b|linolenic acid ethyl ester|Ethyl linolenate CID_5367460 CHEMBL2005772 CHEBI:84851 ZINC000012405247 T54Y8H042V SCHEMBL122342 MolPort-003-937-819 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OCC InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11- JYYFMIOPGOFNPK-AGRJPVHOSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005384 CID_72486 Eupolauridine canangine|eupolauridine CID_72486 CHEMBL477708 CHEBI:67605 SCHEMBL3125284 c1ccc2-c3c4c(-c2c1)nccc4ccn3 cccc-ccc-c5c9))nccc6ccn%10 InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H KIVUUVOREYMMFE-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3CCCC2C31 C1CCC2C(C1)C1NCCC3CCNC2C31 c1ccc2c(c1)-c1nccc3ccnc-2c13 cnc IMPPAT3_PHYID005385 CID_197018 Ushinsunine ushinsunine|Ushinsunine|micheline a CID_197018 CHEMBL1617041 ZINC000031544374 SCHEMBL11033746 CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1 CNCCcc[C@H]6[C@H]O)cccccc6-c%10ccc%14)OCO5 InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1 NVMGTUCOAQKLLO-DLBZAZTESA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID005386 CID_12302130 epsilon-Cadinene epsilon-cadinene|ε-cadiene CID_12302130 ZINC000085489243 C=C1CC[C@@H]2[C@@H](C1)[C@@H](CCC2=C)C(C)C C=CCC[C@@H][C@@H]C6)[C@@H]CCC6=C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13-,14-,15-/m0/s1 NOLWRMQDWRAODO-KKUMJFAQSA-N CC1CCC2C(C)CCCC2C1 CC1CCC2C(C)CCCC2C1 C=C1CCC2C(=C)CCCC2C1 C=C(C)C IMPPAT3_PHYID005387 CID_387195 Sampangine sampangine CID_387195 CHEMBL435201 CHEBI:67606 ZINC000001857526 F1EAG7D138 SCHEMBL6230423 O=C1c2ccccc2-c2c3c1nccc3ccn2 O=Ccccccc6-ccc%10nccc6ccn%10 InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H BWQKHOMAOVUASZ-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2NCCC3CCNC1C32 O=C1c2ccccc2-c2nccc3ccnc1c23 cC(=O)c;cnc IMPPAT3_PHYID005388 CID_12988 3-Methyl-3-buten-1-OL 3-methyl-3-buten-1-ol|3-methyl-but-3-en-1-ol|3-methylbut-3-en-1-ol CID_12988 CHEMBL3561140 CHEBI:62898 ZINC000001712065 KJ25C8CPFA SCHEMBL24126 MolPort-003-926-226 CC(=C)CCO CC=C)CCO InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 CPJRRXSHAYUTGL-UHFFFAOYSA-N C=C(C)C;CO IMPPAT3_PHYID005389 CID_33936 2,3-Dimethylstyrene dimethylstyrene CID_33936 ZINC000002012373 SCHEMBL28496 MolPort-020-235-718 C=Cc1cccc(c1C)C C=Ccccccc6C))C InChI=1S/C10H12/c1-4-10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3 HLOUDBQOEJSUPI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID005390 CID_6428995 cis-Cinnamaldehyde (z)-cinnamaldehyde|(Z)-cinnamaldehyde|cis-cinnamaldehyde|cinnamaldehyde (z)|(z )-cinnamaldehyde|cis-Cinnamaldehyde CID_6428995 CHEMBL2289233 CHEBI:89729 ZINC000013523661 W3HD274KF5 SCHEMBL159856 O=C/C=C\c1ccccc1 O=C/C=C\cccccc6 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4- KJPRLNWUNMBNBZ-DAXSKMNVSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C=O IMPPAT3_PHYID005391 CID_6708527 [(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate acetate amyrin, beta|b-amyrin acetate CID_6708527 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@]C6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23?,24?,25?,26-,29+,30-,31+,32+/m0/s1 UMRPOGLIBDXFNK-PLIKLMKUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID005392 CID_10447484 Canavalin canavalin CID_10447484 CC(CCCCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1)C)O)O CCCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O)))))))))))))))O InChI=1S/C18H37NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h15-21H,3-14H2,1-2H3/t15?,16-,17+,18-/m0/s1 LWYXLXAMDLNBFQ-FBVQUNGASA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID005393 CID_439202 L-canavanine canavanine|canavanin CID_439202 CHEMBL443732 CHEBI:609827 ZINC000003869452 3HZV514J4B SCHEMBL151097 OC(=O)[C@H](CCON=C(N)N)N OC=O)[C@H]CCON=CN)N))))))N InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 FSBIGDSBMBYOPN-VKHMYHEASA-N CC(=O)O;CON=C(N)N;CN IMPPAT3_PHYID005394 CID_129650907 Desaminocanavanine desaminocanavanine CID_129650907 OC(=O)CCCO/N=C(\N)/C OC=O)CCCO/N=C\N)/C InChI=1S/C6H12N2O3/c1-5(7)8-11-4-2-3-6(9)10/h2-4H2,1H3,(H2,7,8)(H,9,10) HJFSYFRUEGETHG-UHFFFAOYSA-N CC(=O)O;CO/N=C(/C)N IMPPAT3_PHYID005395 CID_131752586 Lupeoside lupeoside CID_131752586 CHEBI:176298 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC2(C3C(CC2)C(=C)C)C)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)O OCCOCOCCCCCC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C)))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))O InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3 VTDZILAWJJXPEL-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 CO;COC(OC)C;COC(C)OC;C=C(C)C IMPPAT3_PHYID005396 CID_6433893 Docosenoic acid docosenoic acid CID_6433893 CHEMBL4284416 SCHEMBL3390292 CCCCCCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCCCCC/C=C/C=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+ ATNNLHXCRAAGJS-QZQOTICOSA-N C/C=C/C(=O)O IMPPAT3_PHYID005397 CID_5311489 Tryptase trypsin CID_5311489 CC(=O)O.OC[C@@H](C(=O)N[C@H](C(=O)Nc1cc(C)c2c(c1)oc(=O)cc2)CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C CC=O)O.OC[C@@H]C=O)N[C@H]C=O)NcccC)ccc6)oc=O)cc6)))))))))))CCCN=CN)N)))))))))NC=O)[C@H]Ccccccc6)))))))NC=O)OCC)C)C InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1 WGWZNYKOUXOZTC-NAGNLMCHSA-N CC(CCC(C)CCC1CCCCC1)CCC(C)CC1CCC2CCC(C)CC2C1 OC(CCC1CCCCC1)NCC(O)NCC(O)NC1CCC2CCC(O)OC2C1 O=C(CCc1ccccc1)NCC(=O)NCC(=O)Nc1ccc2ccc(=O)oc2c1 CC(=O)O;CO;CNC(C)=O;cNC(C)=O;coc;c=O;CN=C(N)N;COC(=O)NC IMPPAT3_PHYID005398 CID_6047 Levodopa l-dopa CID_6047 CHEMBL1009 CHEBI:57504 ZINC000000895199 46627O600J SCHEMBL22655 MolPort-000-856-937 OC(=O)[C@H](Cc1ccc(c(c1)O)O)N OC=O)[C@H]Ccccccc6)O))O))))))N InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO;CN IMPPAT3_PHYID005399 CID_14833699 Gibberellin A21 canavalia gibberellin i CID_14833699 CHEBI:175643 OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)CCCC2(C(=O)O)C(=O)O3 OC=O)CCCCC5CC=C)CC5)O)CC7)))))))CCCC6C=O)O))C=O)O7 InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23) HILUWRPVFKJTAD-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID005400 CID_14833701 Gibberellin A22 canavalia gibberellin ii CID_14833701 CHEBI:175391 OCC12C=CCC3(C2C(C(=O)O)C24C3CCC(C4)(C(=C)C2)O)OC1=O OCCC=CCCC6CC=O)O))CC5CCCC6)C=C)C7))O))))))))OC7=O InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22) UPCTWJNMQCQZPT-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CC=CC(C(=O)O1)C2C3 CO;CC=CC;CC(=O)O;C=C(C)C;COC(=O)C IMPPAT3_PHYID005401 CID_131751653 Gibberellin A59 gibberellin a59|Gibberellin A59 CID_131751653 CHEBI:175618 OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)CC=CC2(C(=O)O)C(=O)O3 OC=O)CCCCC5CC=C)CC5)O)CC7)))))))CC=CC6C=O)O))C=O)O7 InChI=1S/C19H20O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h2,4,10-12,25H,1,3,5-8H2,(H,20,21)(H,22,23) OCSSJFLGODGXOU-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CC=CC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;CC=CC;COC(=O)C IMPPAT3_PHYID005402 CID_10265329 1,17-Diamino-4,9,13-triazaheptadecane aminopropylcanavalmine CID_10265329 CHEBI:168529 ZINC000013439020 SCHEMBL3165616 NCCCNCCCCNCCCNCCCCN NCCCNCCCCNCCCNCCCCN InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2 WLHDGVSIMKQJQP-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID005403 CID_11957500 L-Canavanine sulfate canavanine sulphate CID_11957500 CHEMBL1551643 CHEBI:78901 PN00Q697SG SCHEMBL344182 MolPort-047-151-586 OS(=O)(=O)O.OC(=O)[C@H](CCON=C(N)N)N OS=O)=O)O.OC=O)[C@H]CCON=CN)N))))))N InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1 MVIPJKVMOKFIEV-DFWYDOINSA-N O=S(=O)(O)O;CC(=O)O;CON=C(N)N;CN IMPPAT3_PHYID005404 CID_441443 Canaline canaline|l-canaline CID_441443 CHEMBL1231652 CHEBI:41401 ZINC000001531042 T7H2XP1ZNS SCHEMBL440859 MolPort-019-904-731 N[C@H](C(=O)O)CCON N[C@H]C=O)O))CCON InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 FQPGMQABJNQLLF-VKHMYHEASA-N CN;CC(=O)O;CON IMPPAT3_PHYID005405 CID_16078 Dronabinol tetrahydrocannabinol CID_16078 CHEMBL465 CHEBI:66964 ZINC000001530625 7J8897W37S SCHEMBL4609 CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C CCCCCcccO)ccc6)OC[C@H][C@H]6C=CC)CC6))))))C)C InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 CYQFCXCEBYINGO-IAGOWNOFSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)COC1CCCCC12 C1=CC2c3ccccc3OCC2CC1 cO;CC(=CC)C;cOC IMPPAT3_PHYID005406 CID_9852188 Nabiximols cannabinoids CID_9852188 CHEMBL3833333 SCHEMBL19858620 CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C.CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C CCCCCcccO)ccc6)OC[C@H][C@H]6C=CC)CC6))))))C)C.CCCCCcccO)ccc6)O))[C@@H]C=CC)CC[C@H]6C=C)C InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t16-,17-;17-,18+/m10/s1 SSNHGLKFJISNTR-DYSNNVSPSA-N cO;CC(=CC)C;C=C(C)C;cOC IMPPAT3_PHYID005407 CID_30219 Cannabichromene cannabichrome|cannabichromene|cannabichromane CID_30219 CHEMBL422704 CHEBI:3357 K4497H250W SCHEMBL144938 MolPort-039-052-650 CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O CCCCCcccOCC)CCC=CC)C)))))C=Cc6cc%10)O InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 UVOLYTDXHDXWJU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;CC=C(C)C;cC=CC;cO IMPPAT3_PHYID005408 CID_644019 Cannabidiol cannabidiol|cannabidiol CID_644019 CHEMBL190461 CHEBI:69478 ZINC000004097406 19GBJ60SN5 SCHEMBL119679 CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C CCCCCcccO)ccc6)O))[C@@H]C=CC)CC[C@H]6C=C)C InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 QHMBSVQNZZTUGM-ZWKOTPCHSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 C1=CC(c2ccccc2)CCC1 cO;CC(=CC)C;C=C(C)C IMPPAT3_PHYID005409 CID_5315659 Cannabigerol cannabigerol|cannabigerol CID_5315659 CHEMBL497318 CHEBI:69477 ZINC000004217650 J1K406072N SCHEMBL144819 MolPort-005-945-423 CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C CCCCCcccO)ccc6)O))C/C=C/CCC=CC)C)))))\C InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ QXACEHWTBCFNSA-SFQUDFHCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID005410 CID_2543 Cannabinol cannabinol|cannabinol CID_2543 CHEMBL74415 CHEBI:3360 ZINC000001530833 7UYP6MC9GH SCHEMBL121085 CCCCCc1cc(O)c2-c3cc(C)ccc3C(Oc2c1)(C)C CCCCCcccO)c-cccC)ccc6COc%10c%14)))C)C InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 VBGLYOIFKLUMQG-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)COC1CCCCC12 c1ccc2c(c1)COc1ccccc1-2 cO;cOC IMPPAT3_PHYID005411 CID_25141336 Acetylcannabispirol acetylcannabispiral|acetylcannabispirol CID_25141336 ZINC000013383043 COc1cc(O)c2c(c1)CCC12CCC(CC1)OC(=O)C COcccO)ccc6)CCC5CCCCC6))OC=O)C InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3 MNFMEFPMUGWNCI-UHFFFAOYSA-N C1CCC2(CC1)CCC1CCCCC12 C1CCC2(CC1)CCC1CCCCC12 c1ccc2c(c1)CCC21CCCCC1 cOC;cO;COC(C)=O IMPPAT3_PHYID005412 CID_11110322 Cannabichromevarinic acid cannabichromevarinic acid CID_11110322 SCHEMBL13214114 CCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)O)O CCCcccOCC)CCC=CC)C)))))C=Cc6cc%10C=O)O)))O InChI=1S/C20H26O4/c1-5-7-14-12-16-15(18(21)17(14)19(22)23)9-11-20(4,24-16)10-6-8-13(2)3/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23) OIVPAQDCMDYIIL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;CC=C(C)C;cC=CC;cC(=O)O;cO IMPPAT3_PHYID005413 CID_186149 (1R,4R,13S)-1,5,5-Trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene cannabicitran|cannabicitran CID_186149 CCCCCc1cc2O[C@]3(C)CC[C@@H]4[C@@H](c2c(c1)OC4(C)C)C3 CCCCCcccO[C@]C)CC[C@@H][C@@H]c8cc%12)OC6C)C)))))C6 InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3/t15-,16+,21+/m0/s1 IXJXRDCCQRZSDV-GCKMJXCFSA-N C1CC2CCC3CCC4CC(C1)C2C3C4 C1CC2OCC3CCC4CC3C2C(C1)O4 c1cc2c3c(c1)OC1CCC(CO2)C3C1 cOC IMPPAT3_PHYID005414 CID_625303 Cannabicoumaronone cannabicoumaronone|cannabicumoronone|cannabicumoronone CID_625303 SCHEMBL13214168 CCCCCc1cc2OC(C)(C)C(c3c2c(c1)oc3)CCC(=O)C CCCCCcccOCC)C)Ccc6cc%10)oc5)))))CCC=O)C InChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3 CSSYBWPIBDITMG-UHFFFAOYSA-N C1CC2CCCC3CCC(C1)C23 C1CC2OCCC3COC(C1)C32 c1cc2c3c(coc3c1)CCO2 cOC;coc;CC(C)=O IMPPAT3_PHYID005415 CID_45783233 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol cannabidivarin CID_45783233 SCHEMBL243338 CCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C CCCcccO)ccc6)O))[C@H]C=CC)CC[C@@H]6C=C)C InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m1/s1 REOZWEGFPHTFEI-CVEARBPZSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 C1=CC(c2ccccc2)CCC1 cO;CC(=CC)C;C=C(C)C IMPPAT3_PHYID005416 CID_59444387 Cannabidivarinic acid cannabidivarinic acid CID_59444387 CHEMBL4538462 ZINC000013382983 YG5ED5JUB3 SCHEMBL13214123 CCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C CCCcccO)ccc6C=O)O)))O))[C@@H]C=CC)CC[C@H]6C=C)C InChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15+/m0/s1 CZXWOKHVLNYAHI-LSDHHAIUSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 C1=CC(c2ccccc2)CCC1 cO;cC(=O)O;CC(=CC)C;C=C(C)C IMPPAT3_PHYID005417 CID_59444383 Cannabigerovarinic acid cannabigerovarinic acid CID_59444383 CHEMBL4573671 ZINC000013383009 29M8M4ZTH4 SCHEMBL13214111 MolPort-046-691-526 CCCc1cc(O)c(c(c1C(=O)O)O)C/C=C(/CCC=C(C)C)\C CCCcccO)ccc6C=O)O)))O))C/C=C/CCC=CC)C)))))\C InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+ FAVCTJGKHFHFHJ-GXDHUFHOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID005418 CID_11551346 Cannabinodiol cannabinodiol|cannabinodiol CID_11551346 ZINC000013382976 SCHEMBL13214121 MolPort-047-116-452 CCCCCc1cc(O)c(c(c1)O)c1cc(C)ccc1C(=C)C CCCCCcccO)ccc6)O))cccC)ccc6C=C)C InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3 TWKHUZXSTKISQC-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cO;cC(=C)C IMPPAT3_PHYID005419 CID_442846 Cannabisativine cannabisativine|cannabisativine CID_442846 CHEBI:3361 SCHEMBL19877914 CCCCC[C@H]([C@H]([C@@H]1C=CC[C@@H]2N1CCCNCCCCNC(=O)C2)O)O CCCCC[C@H][C@H][C@@H]C=CC[C@@H]N6CCCNCCCCNC=O)C%13)))))))))))))))))O))O InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1 KZZKPJBKEJKNAK-HUUJSLGLSA-N CC1CCCCCCCCCC2CCCCC2C1 OC1CC2CCCCN2CCCNCCCCN1 O=C1CC2CC=CCN2CCCNCCCCN1 CC=CC;CN(C)C;CNC;CNC(=O)C;CO IMPPAT3_PHYID005420 CID_162936 Cannabispiran cannabispiran|cannabispiran CID_162936 ZINC000006017660 SCHEMBL13137658 MolPort-039-052-661 COc1cc(O)c2c(c1)CCC12CCC(=O)CC1 COcccO)ccc6)CCC5CCC=O)CC6 InChI=1S/C15H18O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3 WSWHSHJDUZRVPR-UHFFFAOYSA-N CC1CCC2(CC1)CCC1CCCCC12 OC1CCC2(CC1)CCC1CCCCC12 O=C1CCC2(CC1)CCc1ccccc12 cOC;cO;CC(=O)C IMPPAT3_PHYID005421 CID_10105874 Cannabispirenone cannabispirenone CID_10105874 COc1cc(O)c2c(c1)CC[C@@]12CCC(=O)C=C1 COcccO)ccc6)CC[C@]5CCC=O)C=C6 InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3/t15-/m0/s1 MVYJADZNMQXLJB-HNNXBMFYSA-N CC1CCC2(CC1)CCC1CCCCC12 OC1CCC2(CC1)CCC1CCCCC12 O=C1C=CC2(CC1)CCc1ccccc12 cOC;cO;CC(=O)C=CC IMPPAT3_PHYID005422 CID_194174 Cannabispirol beta cannabispiranol|cannabispirol|β-cannabispiranol|alpha-cannabispiranol CID_194174 ZINC000003647987 SCHEMBL12954544 COc1cc(O)c2c(c1)CCC12CCC(CC1)O COcccO)ccc6)CCC5CCCCC6))O InChI=1S/C15H20O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,11,16-17H,2-7H2,1H3 ZFFYHYZOCYEEPL-UHFFFAOYSA-N C1CCC2(CC1)CCC1CCCCC12 C1CCC2(CC1)CCC1CCCCC12 c1ccc2c(c1)CCC21CCCCC1 cOC;cO;CO IMPPAT3_PHYID005423 CID_6451726 Cannabichromevarin cannabivarichromene CID_6451726 3Q9WSZ6RI4 SCHEMBL13214113 CCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O CCCcccOCC)CCC=CC)C)))))C=Cc6cc%10)O InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3 AAXZFUQLLRMVOG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;CC=C(C)C;cC=CC;cO IMPPAT3_PHYID005424 CID_53439651 Canniprene canniprene|canniprene CID_53439651 CHEMBL4082457 ZINC000013383072 SCHEMBL12954547 MolPort-035-706-528 COc1cc(CCc2ccc(c(c2CC=C(C)C)O)OC)cc(c1)O COcccCCcccccc6CC=CC)C)))))O))OC))))))))ccc6)O InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3 NGQFSSVGVDXEOE-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID005425 CID_24139 2-acetamido-2-deoxy-beta-D-glucopyranose glucosamine, n-acetyl|Glucosamine, N-acetyl|n-acetylgalactosamine|n-acetyl-glucosamine|n-acetylglucosamine CID_24139 CHEMBL447878 CHEBI:28009 ZINC000003983907 8P59336F68 SCHEMBL19345 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))NC=O)C InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-FMDGEEDCSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](O)C;CC(=O)NC IMPPAT3_PHYID005426 CID_186690 Cannabichromanone cannabichromanone CID_186690 SCHEMBL13214165 CCCCCc1cc(O)c2c(c1)OC(C(C2=O)CCC(=O)C)(C)C CCCCCcccO)ccc6)OCCC6=O))CCC=O)C)))))C)C InChI=1S/C20H28O4/c1-5-6-7-8-14-11-16(22)18-17(12-14)24-20(3,4)15(19(18)23)10-9-13(2)21/h11-12,15,22H,5-10H2,1-4H3 NHZMSIOYBVIOAF-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=C1CCOc2ccccc21 cO;cOC;cC(=O)C;CC(C)=O IMPPAT3_PHYID005427 CID_9966466 Cannabifuran cannabifuran CID_9966466 ZINC000013383006 SCHEMBL13214160 CCCCCc1cc(O)c2c(c1)oc1c2c(ccc1C)C(C)C CCCCCcccO)ccc6)occ5cccc6C))))CC)C InChI=1S/C21H26O2/c1-5-6-7-8-15-11-17(22)20-18(12-15)23-21-14(4)9-10-16(13(2)3)19(20)21/h9-13,22H,5-8H2,1-4H3 VNGQMWZHHNCMLQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cO;coc IMPPAT3_PHYID005428 CHEMSPIDER_138191 Cannabiglendol cannabiglendol|cannabiglendol CCCc1cc(O)c2c(c1)OC1(CC2C(CC1)C(O)(C)C)C CCCcccO)ccc6)OCCC6CCC6))CO)C)C)))))C InChI=1S/C19H28O3/c1-5-6-12-9-15(20)17-13-11-19(4,22-16(17)10-12)8-7-14(13)18(2,3)21/h9-10,13-14,20-21H,5-8,11H2,1-4H3 RRQVSLLVCGRJNI-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC2C1 C1CC2CC(C1)C1CCCCC1O2 c1ccc2c(c1)OC1CCCC2C1 cOC;CO;cO IMPPAT3_PHYID005429 CID_90475437 Cannabispiradienone cannabispiradienone|cannabispiradienone CID_90475437 ZINC000013383042 COc1cc(O)c2c(c1)CCC12C=CC(=O)C=C1 COcccO)ccc6)CCC5C=CC=O)C=C6 InChI=1S/C15H14O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3-4,6-9,17H,2,5H2,1H3 LYSXDJPKAGMDNO-UHFFFAOYSA-N CC1CCC2(CC1)CCC1CCCCC12 OC1CCC2(CC1)CCC1CCCCC12 O=C1C=CC2(C=C1)CCc1ccccc12 cOC;cO;O=C1C=CCC=C1 IMPPAT3_PHYID005430 CID_101176447 Cannabispirenone B cannabispirenone b CID_101176447 COc1cc(O)cc2c1[C@@]1(CCC(=O)C=C1)CC2 COcccO)ccc6[C@@]CCC=O)C=C6)))))CC5 InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3/t15-/m0/s1 INYHBBQIKOOHDX-HNNXBMFYSA-N CC1CCC2(CC1)CCC1CCCCC12 OC1CCC2(CC1)CCC1CCCCC12 O=C1C=CC2(CC1)CCc1ccccc12 cOC;cO;CC(=O)C=CC IMPPAT3_PHYID005431 CID_146349 Cannabistilbene I cannabistilbene i|Cannabistilbene-i|cannabistilbene-I and II CID_146349 COc1cc(CCc2ccc(c(c2)CC=C(C)C)O)cc(c1)O COcccCCcccccc6)CC=CC)C)))))O)))))))ccc6)O InChI=1S/C20H24O3/c1-14(2)4-8-17-10-15(7-9-20(17)22)5-6-16-11-18(21)13-19(12-16)23-3/h4,7,9-13,21-22H,5-6,8H2,1-3H3 PPIQDICARGCSMB-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID005432 CID_6439895 Cannabistilbene II cannabistilbene ii|Cannabistilbene-ii CID_6439895 COC1=CC(/C=C/c2ccc(c(c2OC)O)OC)CC(=C1)O COC=CC/C=C/cccccc6OC)))O))OC))))))))CC=C6)O InChI=1S/C17H20O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)16(19)17(12)22-3/h4-7,9-11,18-19H,8H2,1-3H3/b5-4+ LIAAUPRCZCWDAE-SNAWJCMRSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C1=CCC(C=Cc2ccccc2)C=C1 COC1=CCCC(O)=C1;c/C=C/C;cOC;cO IMPPAT3_PHYID005433 CAS_72468-78-1 Isocannabispiran isocannabispiran COc1cc(O)cc2c1C1(CCC(=O)CC1)CC2 COcccO)ccc6CCCC=O)CC6)))))CC5 InChI=1S/C15H18O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3 ZKJMXTKGSQHXEC-UHFFFAOYSA-N CC1CCC2(CC1)CCC1CCCCC12 OC1CCC2(CC1)CCC1CCCCC12 O=C1CCC2(CC1)CCc1ccccc12 cOC;CC(=O)C;cO IMPPAT3_PHYID005434 CID_34180 Tetrahydrocannabivarol tetrahydrocannabivarol CID_34180 SCHEMBL245827 CCCc1cc(O)c2c(c1)OC(C1C2C=C(C)CC1)(C)C CCCcccO)ccc6)OCCC6C=CC)CC6))))))C)C InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3 ZROLHBHDLIHEMS-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)COC1CCCCC12 C1=CC2c3ccccc3OCC2CC1 cOC;CC=C(C)C;cO IMPPAT3_PHYID005435 CID_30607 Cannabicyclol cannabicyclol|cannabicyclol CID_30607 CHEMBL154127 SCHEMBL455022 CCCCCc1cc(O)c2c(c1)OC1(C3C2C(C3CC1)(C)C)C CCCCCcccO)ccc6)OCCC6CC4CC7)))C)C))))C InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3 IGHTZQUIFGUJTG-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CC2C13 C1CCC2C(C1)OC1CCC3CC2C31 c1ccc2c(c1)OC1CCC3CC2C31 cO;cOC IMPPAT3_PHYID005436 CID_160570 Cannabidiolic acid cannabidiolic acid|cannabidiolic acid CID_160570 CHEMBL498672 CHEBI:3359 ZINC000004098864 FJX8O3OJCD SCHEMBL141666 CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C CCCCCcccO)ccc6C=O)O)))O))[C@@H]C=CC)CC[C@H]6C=C)C InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1 WVOLTBSCXRRQFR-DLBZAZTESA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 C1=CC(c2ccccc2)CCC1 cO;cC(=O)O;CC(=CC)C;C=C(C)C IMPPAT3_PHYID005437 CID_10071695 Cannflavin A cannflavin a CID_10071695 CHEMBL4098732 SCHEMBL12954625 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O COcccccc6O))))ccc=O)cco6)cccc6O))C/C=C/CCC=CC)C)))))\C)))))O InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+ MWGFICMOCSIQMV-LZYBPNLTSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID005438 CID_403815 Cannflavin B cannflavin b CID_403815 CHEMBL1985794 SCHEMBL16769856 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)CC=C(C)C)O COcccccc6O))))ccc=O)cco6)cccc6O))CC=CC)C)))))O InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-10,22-23,25H,6H2,1-3H3 IXCUTZUASDSIJO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID005439 CID_15086398 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide cannabisin a CID_15086398 ZINC000085881442 MolPort-047-581-914 Oc1ccc(cc1)CCNC(=O)c1cc2cc(O)c(cc2c(c1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O Occcccc6))CCNC=O)cccccO)ccc6cc%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44) CLNINZAIEQRASP-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)c1cc2ccccc2c(-c2ccccc2)c1C(=O)NCCc1ccccc1 cO;cC(=O)NC IMPPAT3_PHYID005440 CID_101631692 (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide cannabisin b CID_101631692 ZINC000085881446 Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)O)O)O Occcccc6))CCNC=O)C=CcccO)ccc6[C@H][C@@H]%10C=O)NCCcccccc6))O))))))))))cccccc6)O))O))))))))O InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m1/s1 XENYXHLAFMZULS-ROJLCIKYSA-N CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 cO;cC=C(C(=O)NC)C;CNC(C)=O IMPPAT3_PHYID005441 CID_101631693 (1R,2S)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide cannabisin c CID_101631693 ZINC000085881458 COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)O)O)C(=O)NCCc1ccc(cc1)O COcccC=CC=O)NCCcccccc6))O)))))))))[C@H][C@@H]c6cc%10O))))cccccc6)O))O))))))C=O)NCCcccccc6))O InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m1/s1 KTJXNTJMKBMZKA-CZNDPXEESA-N CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 cO;cOC;CNC(C)=O;cC=C(C(=O)NC)C IMPPAT3_PHYID005442 CID_44584134 Cannabisin D cannabisin d CID_44584134 CHEMBL445592 ZINC000044307185 COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C(=O)NCCc1ccc(cc1)O COcccC=CC=O)NCCcccccc6))O)))))))))[C@H][C@@H]c6cc%10O))))cccccc6)OC)))O))))))C=O)NCCcccccc6))O InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1 XYTYRVFKBJENPE-KKLWWLSJSA-N CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1 cOC;cO;CNC(C)=O;cC=C(C(=O)NC)C IMPPAT3_PHYID005443 CID_101262727 3-Benzofurancarboxamide, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-5-((1E)-3-((2-(4-hydroxyphenyl)ethyl)amino)-3-oxo-1-propenyl)-7-methoxy-, (2R,3R)-rel- Grossamide|grossamide CID_101262727 ZINC000085826837 63RFK5Z1GK COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@@H][C@H]5C=O)NCCcccccc6))O))))))))))cccccc6)OC)))O InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1 DROXVBRNXCRUHP-XALRPAEYSA-N CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)C2C1 OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCCC3CCCCC3)C2C1)NCCC1CCCCC1 O=C(C=Cc1ccc2c(c1)C(C(=O)NCCc1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1 cOC;cO;c/C=C/C(=O)NC;CNC(C)=O IMPPAT3_PHYID005444 CID_98523 delta(9)-Tetrahydrocannabinolic acid tetrahydrocannabinolic acid CID_98523 CHEMBL465718 CHEBI:67078 ZINC000005821119 EJ6CZV0K5Y SCHEMBL6856735 MolPort-046-762-948 CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)C CCCCCcccOCC)C)[C@H][C@H]c6cc%10C=O)O)))O)))C=CCC6))C InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1 UCONUSSAWGCZMV-HZPDHXFCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)COC1CCCCC12 C1=CC2c3ccccc3OCC2CC1 cOC;cC(=O)O;cO;CC(C)=CC IMPPAT3_PHYID005445 CID_59444381 6-Methyl-3-pentyl-9-(prop-1-en-2-yl)dibenzo[b,d]furan-1-ol dehydrocannabifuran CID_59444381 SCHEMBL13214162 CCCCCc1cc(O)c2c(c1)oc1c2c(ccc1C)C(=C)C CCCCCcccO)ccc6)occ5cccc6C))))C=C)C InChI=1S/C21H24O2/c1-5-6-7-8-15-11-17(22)20-18(12-15)23-21-14(4)9-10-16(13(2)3)19(20)21/h9-12,22H,2,5-8H2,1,3-4H3 NAGBBYZBIQVPIQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cO;cC(=C)C;coc IMPPAT3_PHYID005446 CID_76360 4-(Hydroxymethyl)benzoic acid 4-hydroxymethyl benzoate CID_76360 ZINC000000135484 9Z28L8STHD SCHEMBL49984 MolPort-002-462-101 OCc1ccc(cc1)C(=O)O OCcccccc6))C=O)O InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11) WWYFPDXEIFBNKE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC(=O)O IMPPAT3_PHYID005447 CID_50992828 7-O-allylapigenin acyl apigenol CID_50992828 C=CCOc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O C=CCOcccO)ccc6)occc6=O)))cccccc6))O InChI=1S/C18H14O5/c1-2-7-22-13-8-14(20)18-15(21)10-16(23-17(18)9-13)11-3-5-12(19)6-4-11/h2-6,8-10,19-20H,1,7H2 XLZBNGYOXNGYIN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 C=CC;cOC;cO;coc;c=O IMPPAT3_PHYID005448 CID_11551959 Cannabitriol cannabitriol CID_11551959 SCHEMBL20911332 CCCCCc1cc(O)c2c(c1)OC(C1=C2C(O)C(CC1)(C)O)(C)C CCCCCcccO)ccc6)OCC=C6CO)CCC6))C)O)))))C)C InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3 ZLYNXDIDWUWASO-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)COC1CCCCC12 c1ccc2c(c1)OCC1=C2CCCC1 cO;cOC;cC(=C(C)C)C;CO IMPPAT3_PHYID005449 CID_44257744 Vitexin 7-O-glucoside vitexin-7-o-glucoside CID_44257744 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,24?,26+,27-/m1/s1 HHRPSKAYQPDDGQ-NRNYDKAHSA-N CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 CO;c=O;COC;cO;cO[C@@H](C)OC;coc IMPPAT3_PHYID005450 CID_7456 Methylparaben 4-hydroxybenzoic-acid-methyl-ester|methyl 4-hydroxybenzoate|methyl p-hydroxybenzoate|Methyl 4-hydroxybenzoate|Methyl p-hydroxybenzoate|methylparaben CID_7456 CHEMBL325372 CHEBI:31835 ZINC000000001712 A2I8C7HI9T SCHEMBL4440 MolPort-000-872-072 COC(=O)c1ccc(cc1)O COC=O)cccccc6))O InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 LXCFILQKKLGQFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID005451 CID_11830550 Sativene sativene|Sativene CID_11830550 CHEBI:64800 ZINC000087528989 CC([C@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H](CC3)C2=C)C)C CC[C@H]CC[C@@][C@@H][C@H]6[C@@H]CC5))C5=C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15+/m1/s1 VOBBUADSYROGAT-FJOZMYMESA-N CC1C2CCC3C1CCCC23 CC1C2CCC3C1CCCC23 C=C1C2CCC3C1CCCC23 C=C(C)C IMPPAT3_PHYID005452 CID_91748132 Selina-4,7-diene selina-4,7-diene CID_91748132 CC1=C2CC(=CC[C@]2(CCC1)C)C(C)C CC=CCC=CC[C@]6CCC%10)))C))))CC)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h7,11H,5-6,8-10H2,1-4H3/t15-/m1/s1 CEBQMQLIBDRBKA-OAHLLOKOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCC=C2C1 CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID005453 CID_5315649 gamma-Camphorene m-camphorene|camphorene CID_5315649 SCHEMBL11075112 CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C CC=CCCC=CCCCC6)C=C)CCC=CC)C))))))))))))))C InChI=1S/C20H32/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,13,20H,5-8,11-12,14-15H2,1-4H3 OIRFZVJHADZVMD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID005454 CID_5280641 Vitexin 2''-O-beta-D-glucoside "2''-o-glucosylvitexin|flavosativaside|2""-o-glucosylvitexin" CID_5280641 CHEBI:16631 ZINC000004654629 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 FYTOTHFWELWOCG-OAFKVUNRSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;c=O;COC;CO[C@@H](C)OC;cO;coc IMPPAT3_PHYID005455 CID_162113 Cannabielsoin cannabielsoin|cannabielsoin CID_162113 SCHEMBL13214152 CCCCCc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C CCCCCcccO)ccc6)O[C@H][C@@H]5[C@@H]CC[C@]6C)O))))C=C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1 RBEAVAMWZAJWOI-MTOHEIAKSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)OC1CCCCC21 cO;cOC;CO;C=C(C)C IMPPAT3_PHYID005456 CID_69421 Hexadecanamide hexadecanamide|palmitamide CID_69421 CHEMBL32605 CHEBI:74475 ZINC000008689949 QX1MQ82M73 SCHEMBL43384 MolPort-003-909-309 CCCCCCCCCCCCCCCC(=O)N CCCCCCCCCCCCCCCC=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) HSEMFIZWXHQJAE-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID005457 CID_9308 Muscarine muscarine CID_9308 CHEMBL12587 CHEBI:7034 ZINC000002516022 7T101UWZ5W SCHEMBL79530 O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C O[C@@H]C[C@H]O[C@H]5C)))C[N+]C)C)C InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 UQOFGTXDASPNLL-XHNCKOQMSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO;C[N+](C)(C)C;COC IMPPAT3_PHYID005458 CID_10042 Neurine neurine CID_10042 CHEBI:165174 G6RL36OO0J SCHEMBL239297 C=C[N+](C)(C)C.[OH-] C=C[N+]C)C)C.[OH-] InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1 NIPLIJLVGZCKMP-UHFFFAOYSA-M C=C[N+](C)(C)C;[OH-] IMPPAT3_PHYID005459 CID_44257930 Flavocannabiside flavocannabiside CID_44257930 OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1 QQBFHNKJGBCSLG-MRKHJIBXSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;c=O;COC;CO[C@@H](C)OC;cO;coc IMPPAT3_PHYID005460 CID_44257872 Cytisoside cytisoside|cytisoside CID_44257872 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))OC))))))))))O InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15?,18-,19+,20?,22+/m1/s1 ADCCDGCXRFALSQ-OEMYLOCWSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cOC IMPPAT3_PHYID005461 CID_15847407 (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one dihydrovomifoliol CID_15847407 O=C1CC(C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O)C O=CCCC)[C@]CC6)C)C))O)/C=C/[C@H]O)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9?,10-,13-/m1/s1 IHDJYDVWNNFPHR-CPAUUISZSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;CO;C/C=C/C IMPPAT3_PHYID005462 CID_31268 Pyrrolidine prolamin|prolamine|pyrrolidine|pyrrolidine ring|pyrrollidine|prolamines CID_31268 CHEMBL22830 CHEBI:33135 ZINC000001690615 LJU5627FYV SCHEMBL2561 MolPort-000-871-501 C1CCCN1 CCCCN5 InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 RWRDLPDLKQPQOW-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CNC IMPPAT3_PHYID005463 CID_15910545 1-Hydroxy-3,5,6,7-tetramethoxyxanthen-9-one 1-hydroxy-3,5,6,7-tetramethoxyxanthone|1-hydroxy-3,5,6,7-tetramethoxy-xanthone CID_15910545 SCHEMBL15918251 COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1OC)OC)OC COcccO)ccc6)occc6=O))cccc6OC)))OC)))OC InChI=1S/C17H16O7/c1-20-8-5-10(18)13-11(6-8)24-15-9(14(13)19)7-12(21-2)16(22-3)17(15)23-4/h5-7,18H,1-4H3 MOWPWSJKLYDJIR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005464 CID_5281656 Norathyriol 1,3,6,7-tetrahydroxyxanthone|1,3,6,7-tetrahydroxyxanthone|1,3,6,7-tetrahydroxy xanthone|1,3,6,7-tetrahydroxyxanthone (i)|xanthone, 1-3-6-7-tetrahydroxy CID_5281656 CHEMBL187265 CHEBI:7622 ZINC000006090922 SCHEMBL2418732 MolPort-001-741-798 Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O OcccO)ccc6)occc6=O))cccc6)O))O InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H ZHTQCPCDXKMMLU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005465 CID_86219227 1,5,6-Trihydroxy-3-methoxy-9H-xanthen-9-one 1,5,6-trihydroxy-3-methoxyxanthone|1,5,6-trihydroxy-3-methoxyxanthone (iii) CID_86219227 ZINC000014764384 COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O COcccO)ccc6)occc6=O))cccc6O))O InChI=1S/C14H10O6/c1-19-6-4-9(16)11-10(5-6)20-14-7(12(11)17)2-3-8(15)13(14)18/h2-5,15-16,18H,1H3 JHOYIGDPCIBYKV-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005466 CID_5479778 1,5,6-Trihydroxy-3,7-dimethoxyxanthone 1,5,6-trihydroxy-3,7-dimethoxyxanthone|1,5,6-trihydroxy-3,7-dimethoxy-xanthone CID_5479778 ZINC000014649032 COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1O)O)OC COcccO)ccc6)occc6=O))cccc6O))O))OC InChI=1S/C15H12O7/c1-20-6-3-8(16)11-9(4-6)22-15-7(12(11)17)5-10(21-2)13(18)14(15)19/h3-5,16,18-19H,1-2H3 UBCXIVCXMABZNZ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005467 CID_5491588 1,7-Dihydroxy-3,5,6-trimethoxyxanthen-9-one 1,7-dihydroxy-3,5, 6-trimethoxy-xanthone|1,7-dihydroxy-3,5,6-trimethoxyxanthone CID_5491588 ZINC000014649048 COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1OC)OC)O COcccO)ccc6)occc6=O))cccc6OC)))OC)))O InChI=1S/C16H14O7/c1-20-7-4-9(17)12-11(5-7)23-14-8(13(12)19)6-10(18)15(21-2)16(14)22-3/h4-6,17-18H,1-3H3 JACQDZKEJDMRDC-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005468 CID_102239710 Canscoradione canscoradione|canscoradione CID_102239710 CC(=CCC(=O)C([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C CC=CCC=O)C[C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,25H,10-18H2,1-8H3/t20?,21-,25-,28+,29-,30+/m0/s1 PUCBHXZDWTYXPB-XYIAKJIBSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(C)=O;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID005469 CID_354616 Gentianine gentianine|Gentianine CID_354616 CHEBI:28981 ZINC000001530467 C2PD310UXB SCHEMBL2216852 MolPort-002-507-225 C=Cc1cncc2c1CCOC2=O C=Cccnccc6CCOC6=O InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 DFNZYFAJQPLJFI-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCNCC21 O=C1OCCc2ccncc21 cC=C;cnc;cC(=O)OC IMPPAT3_PHYID005470 CID_5281651 Mesuaxanthone A 1,5-dihydroxy-3-methoxyxanthone|mesuaxanthone a|1,5-dihydroxy-3-methoxyxanthone|Mesuaxanthone A|mesuaxanthones a|1,5-dihydroxy-3-methoxy-xanthone|1,5-dihydroxy-3-methoxy-xanthones CID_5281651 CHEMBL363747 CHEBI:6785 ZINC000006483511 MolPort-035-706-472 COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O COcccO)ccc6)occc6=O))cccc6O InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 IQIGECASJMDDMD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005471 CID_5479775 1,3,5-Trihydroxy-6-methoxyxanthone 1,3,5-trihydroxy-6-methoxy-xanthone CID_5479775 ZINC000014764387 COc1ccc2c(c1O)oc1c(c2=O)c(O)cc(c1)O COcccccc6O))occc6=O))cO)ccc6)O InChI=1S/C14H10O6/c1-19-9-3-2-7-12(17)11-8(16)4-6(15)5-10(11)20-14(7)13(9)18/h2-5,15-16,18H,1H3 YUPPWYNUUOSXAI-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005472 CID_14839957 1,3,8-Trihydroxy-7-methoxyxanthone 1,3,8-trihydroxy-7-methoxyxanthone|1,3,8-trihydroxy-7-methoxy-xanthone CID_14839957 COc1ccc2c(c1O)c(=O)c1c(o2)cc(cc1O)O COcccccc6O))c=O)cco6)cccc6O)))O InChI=1S/C14H10O6/c1-19-9-3-2-8-12(13(9)17)14(18)11-7(16)4-6(15)5-10(11)20-8/h2-5,15-17H,1H3 CNMVOPXKKWCJHT-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID005473 CID_5378284 Decussatin decussatin|1-hydroxy-3,7,8-trimethoxy-xanthone(decussatin)|1-hydroxy-3,7,8-trimethoxy-xanthone(decussatin)|Decussatin|1-hydroxy-3,7,8-trimethoxyxanthone|1-hydroxy-3,7,8-trimethoxy-xanthone CID_5378284 CHEMBL26323 CHEBI:65732 ZINC000006719013 SCHEMBL15918485 MolPort-007-549-184 COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC COcccO)ccc6)occc6=O))cOC))ccc6))OC InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3 VYRIGRQQKUZPEX-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005474 CID_5281658 Norswertianin 1,3,7,8-tetrahydroxyxanthone|norswertianin|1,3,7,8-tetrahydroxyxanthones|1,3,7,8-tetrahydroxyxanthones|Norswertianin|1,3,7,8-tetrahydroxy-xanthone CID_5281658 CHEMBL187043 CHEBI:7637 Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O OcccO)ccc6)occc6=O))cO)ccc6))O InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H RVOUOPDWADMVBA-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID005475 CID_22998364 Hexamethoxyxanthone hexamethoxyxanthone CID_22998364 SCHEMBL7230998 COc1c(OC)c(OC)c2c(c1OC)c(=O)c1c(o2)c(OC)c(cc1)OC COccOC))cOC))ccc6OC)))c=O)cco6)cOC))ccc6))OC InChI=1S/C19H20O8/c1-21-10-8-7-9-12(20)11-15(23-3)17(24-4)19(26-6)18(25-5)16(11)27-13(9)14(10)22-2/h7-8H,1-6H3 DXLQGLDRRHXLAZ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID005476 CID_5378599 9H-Xanthen-9-one, 1-hydroxy-3,5,6-trimethoxy- 1-hydroxy-3,5,6-trimethoxyxanthone CID_5378599 SCHEMBL7933844 COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)OC COcccO)ccc6)occc6=O))cccc6OC)))OC InChI=1S/C16H14O6/c1-19-8-6-10(17)13-12(7-8)22-15-9(14(13)18)4-5-11(20-2)16(15)21-3/h4-7,17H,1-3H3 MNLGBRDSLUAKRO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005477 CID_5493675 1,3,6-Trihydroxy-5-methoxyxanthone 1,3,6-trihydroxy-5-methoxyxanthone CID_5493675 CHEBI:174597 ZINC000014764385 SCHEMBL22325399 MolPort-039-338-645 COc1c(O)ccc2c1oc1cc(O)cc(c1c2=O)O COccO)cccc6occcO)ccc6c%10=O)))O InChI=1S/C14H10O6/c1-19-14-8(16)3-2-7-12(18)11-9(17)4-6(15)5-10(11)20-13(7)14/h2-5,15-17H,1H3 OIDDYVZHNYQRKQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005478 CID_442352 Diffutin diffutin CID_442352 CHEBI:4536 SCHEMBL4740038 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6CC[C@H]O6)cccccc6)OC)))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1 ZNWIOJJMPZWSQO-YRDUZITASA-N C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 CO;cO[C@@H](C)OC;cO;cOC IMPPAT3_PHYID005479 CID_21600408 1-S-[(1Z)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose methyl glucosinolate|Methyl glucosinolate|methylglucosinolate|glucocapparin|glucocapparine|Glucocapparin CID_21600408 CHEBI:79328 ZINC000004097558 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1 UBTOEGCOMHAXGV-VECAIYLJSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID005480 CID_5386445 Capparidisine capparidisine CID_5386445 ZINC000005765701 COc1c2/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c3cc(Oc(c1OC)cc2)c(O)cc3 COcc/C=C/C=O)NCCCCNCCCNC=O)/C=C/cccOcc%24OC)))cc%24))))cO)cc6 InChI=1S/C27H33N3O6/c1-34-26-20-8-11-22(27(26)35-2)36-23-18-19(6-10-21(23)31)7-12-24(32)30-17-5-15-28-14-3-4-16-29-25(33)13-9-20/h6-13,18,28,31H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,32)/b12-7+,13-9+ VLJFIIWEERHAMV-QYFNTBEASA-N CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCNCCCCN1)C2 O=C1C=Cc2ccc(cc2)Oc2cccc(c2)C=CC(=O)NCCCNCCCCN1 cOC;cO;c/C=C/C(=O)NC;CNC;cOc IMPPAT3_PHYID005481 CID_5373784 Capparisinine capparisinine CID_5373784 COc1cc2Oc3cc(/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c1c(c2)OC)ccc3O COcccOccc/C=C/C=O)NCCCNCCCCNC=O)/C=C/c%24cc%24)OC))))))))))))))))))))ccc6O InChI=1S/C27H33N3O6/c1-34-23-17-20-18-24(35-2)21(23)8-11-27(33)29-14-4-3-12-28-13-5-15-30-26(32)10-7-19-6-9-22(31)25(16-19)36-20/h6-11,16-18,28,31H,3-5,12-15H2,1-2H3,(H,29,33)(H,30,32)/b10-7+,11-8+ NUYJJSYIZAZKPD-AMMQDNIMSA-N CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCNCCCCN1)C2 O=C1C=Cc2ccc(cc2)Oc2cccc(c2)C=CC(=O)NCCCNCCCCN1 cOC;cO;cOc;c/C=C/C(=O)NC;CNC IMPPAT3_PHYID005482 CID_656563 4-Methoxyglucobrassicin 4-methoxyglucobrassicin CID_656563 CHEBI:1890 OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]SC=NOS=O)=O)O))))Ccc[nH]cc5cOC))ccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 IIAGSABLXRZUSE-UFRBAHOGSA-N CC(CC1CCCCC1)CC1CCC2CCCCC21 NC(CC1CNC2CCCCC12)SC1CCCCO1 N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 CO;CC(=NOS(=O)(=O)O)S[C@@H](C)OC;c[nH]c;cOC IMPPAT3_PHYID005483 CID_101003963 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-methyl-N-sulfooxypentanimidothioate glucocleomin CID_101003963 ZINC000004097560 OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/C[C@](CC)(O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N\OS=O)=O)O))))/C[C@]CC))O)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7-/t6-,8-,9+,10-,11+,12+/m1/s1 JEOJIKMFKHSAJU-XVGGJBPNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC IMPPAT3_PHYID005484 CID_5364732 3-Methyl-3-heptenal 3-methyl-3-heptenal CID_5364732 CCC/C=C(/CC)\C CCC/C=C/CC))\C InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3/b8-7+ AAUHUDBDDBJONC-BQYQJAHWSA-N C/C=C(/C)C IMPPAT3_PHYID005485 CID_5352875 2,4-Octadienal, (E,Z)- (e,z)-2,4-octadienal CID_5352875 JYH5H5F54D SCHEMBL1172622 CCC/C=C\C=C\C=O CCC/C=C\C=C\C=O InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4-,7-6+ DVVATNQISMINCX-SCFJQAPRSA-N C/C=C\C=C\C=O IMPPAT3_PHYID005486 CID_5365650 2,7-Octadien-1-OL 2,7-octadien-1-ol CID_5365650 ZINC000002015051 SCHEMBL514948 OC/C=C/CCCC=C OC/C=C/CCCC=C InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2,6-7,9H,1,3-5,8H2/b7-6+ YHYGSIBXYYKYFB-VOTSOKGWSA-N CO;C/C=C/C;C=CC IMPPAT3_PHYID005487 CID_62378 Dihydrojasmone dihydrojasmone|dihydro-jasmone|dihydrojasmone|Dihydrojasmone CID_62378 CHEMBL3728427 CHEBI:143730 ZINC000004521084 Y953R7PP90 SCHEMBL114204 MolPort-003-925-033 CCCCCC1=C(C)CCC1=O CCCCCC=CC)CCC5=O InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 YCIXWYOBMVNGTB-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID005488 CID_13381 1-Decene 1-decene|dec-1-ene CID_13381 CHEMBL3187990 CHEBI:87315 ZINC000001691021 7O4U4C718P SCHEMBL23256 MolPort-001-756-622 CCCCCCCCC=C CCCCCCCCC=C InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3 AFFLGGQVNFXPEV-UHFFFAOYSA-N C=CC IMPPAT3_PHYID005489 CID_22278 3,4-Dimethylbenzaldehyde 3,4-dimethyl benzaldehyde|3,4-dimethylbenzaldehyde CID_22278 CHEMBL3187739 CHEBI:167406 ZINC000002146875 16G1J12ARB SCHEMBL98097 MolPort-001-768-056 O=Cc1ccc(c(c1)C)C O=Ccccccc6)C))C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID005490 CID_584223 Methyl 2-hydroxy-6-methylbenzoate methyl-6-methylsalicylate CID_584223 ZINC000014488785 7I0LI71IJ1 SCHEMBL9545793 MolPort-020-261-101 COC(=O)c1c(C)cccc1O COC=O)ccC)cccc6O InChI=1S/C9H10O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5,10H,1-2H3 GPNCYIZKJTXKRO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)OC IMPPAT3_PHYID005491 CID_7705 Butylbenzene benzene, butyl|butylbenzene|buthyl benzene CID_7705 CHEMBL195441 CHEBI:44194 ZINC000001586756 S8XZ2901RZ SCHEMBL16051 MolPort-001-780-157 CCCCc1ccccc1 CCCCcccccc6 InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 OCKPCBLVNKHBMX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID005492 CID_94143 alpha-Cyclocitral alpha-cyclocitral|alpha-cyclocitral|α-cyclocitral|â-cyclocitral CID_94143 CHEBI:171968 762EWR23N8 SCHEMBL1782746 O=CC1C(=CCCC1(C)C)C O=CCC=CCCC6C)C)))))C InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3 ZVZRJSHOOULAGB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID005493 CID_13388 2-Ethylthiophene 2-ethyl-thiophene CID_13388 ZINC000002005192 E5616Q8745 SCHEMBL91161 MolPort-000-155-381 CCc1cccs1 CCccccs5 InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 JCCCMAAJYSNBPR-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID005494 CID_11168 Methyl thiocyanate methyl thiocyanate|methyl-thiocyanate CID_11168 CHEBI:61112 ZINC000064634041 55I23VY6IE SCHEMBL212074 MolPort-000-157-554 CSC#N CSC#N InChI=1S/C2H3NS/c1-4-2-3/h1H3 VYHVQEYOFIYNJP-UHFFFAOYSA-N CSC#N IMPPAT3_PHYID005495 CID_69403 Propyl isothiocyanate propyl-isothiocyanate CID_69403 CHEMBL2251726 ZINC000001845905 SCHEMBL330716 MolPort-000-147-100 CCCN=C=S CCCN=C=S InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3 KKASGUHLXWAKEZ-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID005496 CID_20995 2-Pentylthiophene 2-pentyl-thiophene CID_20995 CHEBI:89509 ZINC000002037537 L79LOS1ZKM SCHEMBL176020 MolPort-001-762-988 CCCCCc1cccs1 CCCCCccccs5 InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 NOYVOSGVFSEKPR-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID005497 CID_5369956 2-(1-Pentenyl)furan (e)-2-(1-pentenyl)-furan CID_5369956 ZINC000005819419 SCHEMBL4012073 CCC/C=C/c1ccco1 CCC/C=C/cccco5 InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+ LKSYSJTUBQSZBS-GQCTYLIASA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;c/C=C/C IMPPAT3_PHYID005498 CID_89989 5-Ethyl-2-furaldehyde 5-ethyl-furfural CID_89989 ZINC000002243037 SCHEMBL157526 MolPort-001-791-810 CCc1ccc(o1)C=O CCcccco5)C=O InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3 XADGZBXFWQHBDB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC=O;coc IMPPAT3_PHYID005499 CID_521973 Furan, 2-(1,1-dimethylethyl)-4-methyl- 2-tert-butyl-4-methyl-furan CID_521973 SCHEMBL12104473 Cc1coc(c1)C(C)(C)C Cccocc5)CC)C)C InChI=1S/C9H14O/c1-7-5-8(10-6-7)9(2,3)4/h5-6H,1-4H3 DDXRLYGFNYHBOK-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID005500 CID_68382 2-Coumaranone benzofuranone CID_68382 CHEMBL284584 ZINC000001757785 4K47Z4Q1E7 SCHEMBL44758 MolPort-001-766-166 O=C1Cc2c(O1)cccc2 O=CCccO5)cccc6 InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 ACZGCWSMSTYWDQ-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1Cc2ccccc2O1 cOC(=O)C IMPPAT3_PHYID005501 CID_6430833 cis-Phytol (z)-phytol CID_6430833 CHEBI:140431 ZINC000013521362 42OMA5R73W SCHEMBL17962948 OC/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C OC/C=C\CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))/C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-/t18-,19-/m1/s1 BOTWFXYSPFMFNR-QYLFUYDXSA-N CO;C/C=C(\C)C IMPPAT3_PHYID005502 CID_42614008 4-Hydroxy-5-methylfuran-3-carboxylic acid 4-hydroxy-5-methylfuran-3-carboxylic acid CID_42614008 OC(=O)c1coc(c1O)C OC=O)ccocc5O))C InChI=1S/C6H6O4/c1-3-5(7)4(2-10-3)6(8)9/h2,7H,1H3,(H,8,9) FZNMBBPKZSTVOR-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)O;coc;cO IMPPAT3_PHYID005503 CID_6432460 Inegerrimine integerrimine CID_6432460 ZINC000000896055 C/C=C/1\C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3 C/C=C\C[C@H]C)[C@]C)O)C=O)OCC=CCN[C@@H]5[C@@H]OC\%15=O)))CC5 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m0/s1 HKODIGSRFALUTA-PKCCZVHDSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID005504 CID_3034394 Manool manool|manool|Manool|Manool|Manool CID_3034394 CHEMBL4162501 CHEBI:76945 ZINC000015657750 AT5PJ0PV00 SCHEMBL12658773 MolPort-016-638-320 C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C C=C[C@@]CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 CECREIRZLPLYDM-QGZVKYPTSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CO IMPPAT3_PHYID005505 CID_7478 4-Methoxybenzoic acid 4-methoxy-benzoic acid|4-methoxybenzoic acid|4-methoxybenzoic-acid|anisic acid|p-anisic acid|anisic acid|p-methoxybenzoic acid CID_7478 CHEMBL21932 CHEBI:40813 ZINC000000332748 4SB6Y7DMM3 SCHEMBL43335 MolPort-000-871-566 COc1ccc(cc1)C(=O)O COcccccc6))C=O)O InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) ZEYHEAKUIGZSGI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cOC IMPPAT3_PHYID005506 CID_6537198 Indolylglucosinolate indole glucosinolates CID_6537198 CHEMBL3140225 CHEBI:24796 ZINC000030160081 SCHEMBL363589 OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]S/C=N/OS=O)=O)O))))/Ccc[nH]cc5cccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1 DNDNWOWHUWNBCK-NMIPTCLMSA-N CC(CC1CCCCC1)CC1CCC2CCCCC21 NC(CC1CNC2CCCCC12)SC1CCCCO1 N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 CO;C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC;c[nH]c IMPPAT3_PHYID005507 CID_774 Histamine histamine CID_774 CHEMBL90 CHEBI:18295 ZINC000000388081 820484N8I3 SCHEMBL2279 MolPort-002-042-264 NCCc1cnc[nH]1 NCCccnc[nH]5 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N C1CCCC1 C1CNCN1 c1c[nH]cn1 CN;cnc;c[nH]c IMPPAT3_PHYID005508 CID_5610 Tyramine tyramine CID_5610 CHEMBL11608 CHEBI:15760 ZINC000000002233 X8ZC7V0OX3 SCHEMBL4111 MolPort-000-698-914 NCCc1ccc(cc1)O NCCcccccc6))O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cO IMPPAT3_PHYID005509 CID_44258082 Luteolin 7-rutinoside luteolin-7-rutinoside (scolymoside)|luteolin 7-rutinoside|luteolin 7-rutinoside|luteolin-7-rutinoside CID_44258082 CHEBI:176375 SCHEMBL3424344 OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6)O))O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 MGYBYJXAXUBTQF-TWJLCPPASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;coc IMPPAT3_PHYID005510 CID_44259247 Quercetin 7-rutinoside quercetin-7-rutinoside CID_44259247 OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OcccO)ccc6)occc6=O))O))cccccc6)O))O InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8?,15?,17-,18+,20-,21-,23?,24?,26+,27+/m0/s1 IVTMALDHFAHOGL-ICNYXEQFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO;cO[C@@H](C)OC;CO[C@@H](C)OC;coc IMPPAT3_PHYID005511 CID_31255 Choline hydroxide bursine CID_31255 CHEMBL3187547 7THJ3EG9SY SCHEMBL54947 MolPort-001-794-511 OCC[N+](C)(C)C.[OH-] OCC[N+]C)C)C.[OH-] InChI=1S/C5H14NO.H2O/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H2/q+1;/p-1 KIZQNNOULOCVDM-UHFFFAOYSA-M CO;C[N+](C)(C)C;[OH-] IMPPAT3_PHYID005512 CID_1548943 Capsaicin capsaicin|capsidol CID_1548943 CHEMBL294199 CHEBI:3374 ZINC000001530575 S07O44R1ZM SCHEMBL8085 MolPort-001-742-263 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O COcccCNC=O)CCCC/C=C/CC)C)))))))))))ccc6O InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CNC(C)=O;C/C=C/C;cO IMPPAT3_PHYID005513 CID_129637494 Fructosylsucrose fructosylsucrose CID_129637494 OC[C@H]1O[C@@](OC2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)([C@@H]([C@H]([C@@H]1O)O)O)C1O[C@@](O)(CO)[C@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@]OCCO))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O))CO[C@@]O)CO))[C@H][C@@H][C@@H]6O))O))O InChI=1S/C18H32O17/c19-1-5-7(23)9(25)14(30)18(33-5,15-11(27)10(26)12(28)16(31,3-21)34-15)35-17(4-22)13(29)8(24)6(2-20)32-17/h5-15,19-31H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15?,16+,17?,18-/m1/s1 MQWKEVAQXLEZEE-HFWDFKEKSA-N C1CCC(C2(CC3CCCC3)CCCCC2)CC1 C1CCC(C2(OC3CCCO3)CCCCO2)OC1 C1CCC(C2(OC3CCCO3)CCCCO2)OC1 CO;CC(O[C@@](C)(C)OC)(C)OC;CO[C@](C)(O)C IMPPAT3_PHYID005514 CID_440140 Planteose planteose|6-O-α-D-galactopyranosyl-β-D-fructofuranosyl-α-D-glucopyranoside (planteose)|6-O-α-D-galactopyranosyl-β-D-fructofuranosyl-α-D-glucopyranoside (planteose)|Planteose CID_440140 CHEBI:17332 ZINC000008218909 50Z20GQP23 SCHEMBL14935969 OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 NIBVDXPSJBYJFT-ZQSKZDJDSA-N C1CCC(CCC2CCC(CC3CCCCC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)O2)OC1 CO;CO[C@H](C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID005515 CID_541368 24-Ethyllophenol 24-ethyl-lophenol|24-ethyllophenol|24-ethyllophenol|24-(r)-ethyl-lophenol|24,ethyllophenol CID_541368 CHEBI:173034 SCHEMBL10001889 CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2=CCC2C1(C)CCC(C2C)O)C CCCCC)C))CCCCCCCC5C)CCCC6=CCCC6C)CCCC6C))O)))))))))))))))))C InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3 IYIFZADLIMVECH-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID005516 CHEMSPIDER_4477967 24-Methyl-31-norlanost-9(11)-enol 24-methyl-31-norlanost-9(11)-enol|24-methyl-31-norlanost-9(11)-enol CC(C(CCC(C1CCC2(C1(C)CC=C1C2CCC2C1(C)CCC(C2C)O)C)C)C)C CCCCCCCCCCC5C)CC=CC6CCCC6C)CCCC6C))O)))))))))))))C)))))C))))C))C InChI=1S/C30H52O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19-24,26-27,31H,9-13,15-18H2,1-8H3 NWPXYRKVJLBSQU-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID005517 CID_66727139 24-Methylcholesta-5,24-dienol 24-methylcholesta-5,24-dienol|24-methylcholesta-5,24-dienol CID_66727139 SCHEMBL567364 OCC(=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C)C)C OCC=CCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)))))))))))))))))C))))C))C InChI=1S/C28H46O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h11,20,23-26,29H,6-10,12-18H2,1-5H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1 HIYITFSZPOGVBX-QVMRCSLBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC(C)=C(C)C;CC=C(C)C IMPPAT3_PHYID005518 CID_101614264 24-Methyllophenol (3beta,4alpha,5alpha,24r)-4-methylergost-7-en-3-ol|24-methyllophenol|24-methyllophenol|24,methyllophenol CID_101614264 CC(C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C))))C))C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-21,23-25,27,30H,8-17H2,1-7H3/t19?,20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 KLLFGBWPBOBVAC-MWUYWPEYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CO;CC(=C(C)C)C IMPPAT3_PHYID005519 CID_6427333 31-Norcycloartanol acetate 31-norcycloartanol CID_6427333 CC(CCCC(C1CCC2C1(C)CCC13C2CC[C@@H]2C3(C1)CCC(C2(C)C)OC(=O)C)C)C CCCCCCCCCCC5C)CCCC6CC[C@@H]C6C7)CCCC6C)C))OC=O)C)))))))))))))))))))C)))))C InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)23-11-12-24-25-13-14-26-28(5,6)27(33-22(4)32)15-16-31(26)19-30(25,31)18-17-29(23,24)7/h20-21,23-27H,8-19H2,1-7H3/t21?,23?,24?,25?,26-,27?,29?,30?,31?/m0/s1 OQKCUVXEGARQNX-KHFSBCPJSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 COC(C)=O IMPPAT3_PHYID005520 CID_3084830 Daturadiol daturadiol|daturadiol|Daturadiol CID_3084830 CHEMBL3633243 CHEBI:138955 ZINC000135863078 MolPort-039-338-446 O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1 JYNBNJRQZZSLPN-NYVWVNPOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005521 CID_122859 Daturaolone daturanolone|daturaolone|daturaolone|Daturaolone CID_122859 CHEMBL2005473 ZINC000005762327 MolPort-039-338-445 O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)C=O)CC6)))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1 YCTXVPCDHZMBHX-QCDSSADQSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID005522 CID_129725503 24-Ethylcholest-22-enol 24-ethylcholest-22-enol|24-ethylcholest-22-enol CID_129725503 CCC(C(CO)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C CCCCCO))C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H50O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h10-11,20-27,30H,6-9,12-19H2,1-5H3/t20-,21?,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 GXUHMOSCFSIMBT-ZHAZTCKLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=CC;CO IMPPAT3_PHYID005523 CID_131751524 Capsicoside capsicoside CID_131751524 OCC1OC(OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C(O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O)O OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C)))))C))))))C))))))))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))O))O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 MFHFOWCCIUBMFM-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCC(CC9CCCCC9)C8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID005524 CID_401299 2-[2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,6R,7S,12S,15R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol capsicosin CID_401299 CHEMBL1970952 OCC1OC(OC2C[C@@H]3CC[C@@H]4[C@@H](C3(C[C@H]2O)C)CCC2([C@H]4CC3C2[C@@H]([C@]2(O3)CCC(CO2)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCC[C@@H]CC[C@@H][C@@H]C6C[C@H]%10O)))C))CCC[C@H]6CCC5[C@@H][C@]O5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O))))))))))))O InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57+/m0/s1 RZWGPDBWOSUYCQ-ITAKGEODSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCCC(CC5CCC6C(CCC7C6CCC6C8CC9(CCCCC9)CC8CC67)C5)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1 CO;COC(OC)C;CO[C@](C)(C)OC;COC(C)OC IMPPAT3_PHYID005525 CID_440560 24,25-Dihydrolanosterol 24,25-dihydrolanosterol|lanostenol|Lanostenol CID_440560 CHEMBL4213010 CHEBI:28113 9H273A8B2X SCHEMBL288306 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 MBZYKEVPFYHDOH-BQNIITSRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CO;CC(=C(C)C)C IMPPAT3_PHYID005526 CID_3084336 Homodihydrocapsaicin homodihydrocapsaicin CID_3084336 CHEBI:174344 ZINC000013383221 QE35S0T20Z SCHEMBL1870592 MolPort-044-726-990 COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O COcccCNC=O)CCCCCCCCC)C))))))))))))ccc6O InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22) AKDLSISGGARWFP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CNC(C)=O;cO IMPPAT3_PHYID005527 CID_11158 4-Aminobenzaldehyde p-aminobenzaldehyde CID_11158 CHEMBL1885510 ZINC000001677280 74Q1671TS1 SCHEMBL214899 MolPort-001-781-444 O=Cc1ccc(cc1)N O=Ccccccc6))N InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2 VATYWCRQDJIRAI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cN IMPPAT3_PHYID005528 CID_14408725 Capsicoside C2 capsicoside c2 CID_14408725 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 FZHRIKWBCQRSRD-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID005529 CID_11734696 Capsanthin-3,6-epoxide capsanthin-3,6-epoxide CID_11734696 ZINC000135799650 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40+/m0/s1 TWTPPPZIWNGQCQ-YNKJSWFTSA-N CC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)C2)C1CCCC1 OC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)O2)C1CCCC1 O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCC(CC1)O2)C1CCCC1 CC(/C=C/C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O;COC;CO IMPPAT3_PHYID005530 CID_11039295 Capsanthin-5,6-epoxide Capsanthin-5,6-epoxide|capsanthin-5,6-epoxide CID_11039295 CHEBI:91165 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1 QAILMWKAKHIIHL-CRBKEJBVSA-N CC(CCCCCCCCCCCCCCCCCCC12CCCCC1C2)C1CCCC1 OC(CCCCCCCCCCCCCCCCCCC12CCCCC1O2)C1CCCC1 O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCCCC1O2)C1CCCC1 CC(/C=C/C=C(C)/C=C/C(C)=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID005531 CID_5281229 Capsorubin capsorubin CID_5281229 CHEBI:3378 805VAB3L0H SCHEMBL115586 O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C O[C@@H]C[C@@]CC5)C)C))C)C=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C)))))\C))))))/C)))))/C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 GVOIABOMXKDDGU-YUURSNASSA-N CC(CCCCCCCCCCCCCCCCCCC(C)C1CCCC1)C1CCCC1 OC(CCCCCCCCCCCCCCCCCCC(O)C1CCCC1)C1CCCC1 O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)C1CCCC1)C1CCCC1 CO;CC(/C=C/C=C(C)/C=C/C(C)=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O IMPPAT3_PHYID005532 CID_102008443 cis-Zeaxanthin 13-cis-zeaxanthin|15-cis-zeaxanthin CID_102008443 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C\C=C/C=C(\C=C/C=C(\C=C/C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C=CC)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C)))))/C)))))C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,23-21-,24-22+,29-15-,30-16-,31-19-,32-20-/t35-,36-/m1/s1 JKQXZKUSFCKOGQ-XDWPESMJSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CO;CC(=C(/C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C/C(=C(C)C)C)C)C IMPPAT3_PHYID005533 CID_19695 1,1-Diethoxy-3-methylbutane 1,1-diethoxy-3-methylbutane CID_19695 ZINC000002038359 SD2G66V598 SCHEMBL7054372 MolPort-006-115-738 CCOC(CC(C)C)OCC CCOCCCC)C)))OCC InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3 DDGBOLJFAMEBOE-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID005534 CID_262 2,3-Butanediol 2,3-butanediol|2,3-butanediol|2, 3-butanediol|butane-2,3-diol CID_262 CHEMBL2312529 CHEBI:62064 SCHEMBL22162 MolPort-003-927-421 CC(C(O)C)O CCCO)C))O InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 OWBTYPJTUOEWEK-UHFFFAOYSA-N CO IMPPAT3_PHYID005535 CID_27460 5-Ethyl-2,3-dimethylpyrazine 2,3-dimethyl-5-ethylpyrazine CID_27460 CHEMBL94736 ZINC000002018675 6496XCH56Q SCHEMBL162396 MolPort-003-984-637 CCc1cnc(c(n1)C)C CCccnccn6)C))C InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3 CIBKSMZEVHTQLG-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID005536 CID_32594 2-Isobutyl-3-methoxypyrazine 2-iso-butyl-3-methoxy-pyrazine|2-isobutyl-3-methoxypyrazine|2-methoxy-3-isobutyl-pyrazine|3-isobutyl-2-methoxypyrazine|2-methoxy-3-(2-methylpropyl)pyrazine CID_32594 CHEMBL97355 ZINC000000156517 S327O0T12O SCHEMBL113424 MolPort-001-768-185 COc1nccnc1CC(C)C COcnccnc6CCC)C InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 UXFSPRAGHGMRSQ-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID005537 CID_519415 1,1-Diethoxy-2-methylpropane 1,1-diethoxy-2-methylpropane CID_519415 ZINC000002522802 SCHEMBL4094836 MolPort-006-113-615 CCOC(C(C)C)OCC CCOCCC)C))OCC InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3 KZDFOVZPOBSHDH-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID005538 CID_5281234 Zeinoxanthin 3-hydroxy-alpha-carotene|physoxanthin|3”-hydroxy-α-carotene (zeinoxanthin)|3”-hydroxy-α-carotene (zeinoxanthin)|Physoxanthin|zeinoxanthin CID_5281234 CHEBI:65244 ZINC000008221210 J02CU7E14H SCHEMBL109939 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]C=CCCC6C)C)))))C)))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 NBZANZVJRKXVBH-NHWXEJKLSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 CO;CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C;CC=C(C)C IMPPAT3_PHYID005539 CID_5282724 2-Decenoic acid 2-decenoic-acid|(e)-2-decenoic acid|2-decenoic acid CID_5282724 CHEMBL2229622 CHEBI:50467 ZINC000001691018 332T8TH7B1 SCHEMBL417923 MolPort-003-662-504 CCCCCCC/C=C/C(=O)O CCCCCCC/C=C/C=O)O InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+ WXBXVVIUZANZAU-CMDGGOBGSA-N C/C=C/C(=O)O IMPPAT3_PHYID005540 CID_6660 Cyclotene 2-hydroxy-3-methyl-cyclopent-2-en-1-one|cyclotene CID_6660 ZINC000021300156 627E92X64B SCHEMBL112009 MolPort-003-987-222 OC1=C(C)CCC1=O OC=CC)CCC5=O InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3 CFAKWWQIUFSQFU-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(O)C(=O)CC1 IMPPAT3_PHYID005541 CID_73850 (E)-oct-2-enoic acid 2-octenoic-acid CID_73850 CCCCCC=CC(=O)O CCCCCC=CC=O)O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10) CWMPPVPFLSZGCY-UHFFFAOYSA-N CC=CC(=O)O IMPPAT3_PHYID005542 CID_11251 3-Methyl-2-butanone 3-methyl-2-butanone|3-methylbutan-2-one CID_11251 CHEMBL3183920 ZINC000001699949 V8DP6THY5O SCHEMBL24113 MolPort-001-768-912 CC(=O)C(C)C CC=O)CC)C InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 SYBYTAAJFKOIEJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005543 CID_11265 2-Methyl-3-pentanone 2-methyl-3-pentanone CID_11265 CHEBI:89215 ZINC000002034716 0R392X5X26 SCHEMBL43655 MolPort-001-793-700 CCC(=O)C(C)C CCC=O)CC)C InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 HYTRYEXINDDXJK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005544 CID_136582 4-Methyl-3-penten-1-ol 4-methylpent-3-en-1-01|4-methyl-3-pentenol CID_136582 CHEBI:138388 ZINC000002539466 SCHEMBL133427 OCCC=C(C)C OCCC=CC)C InChI=1S/C6H12O/c1-6(2)4-3-5-7/h4,7H,3,5H2,1-2H3 FKKLUOCEIANSFL-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID005545 CID_7802 3-Heptanone 3-heptanone CID_7802 CHEBI:50139 ZINC000001586745 10GA6SR3AT SCHEMBL105902 MolPort-001-769-757 CCCCC(=O)CC CCCCC=O)CC InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 NGAZZOYFWWSOGK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005546 CID_5363140 5-Methyl-3-hexen-2-one (e)-5-methyl-3-hexen-2-one CID_5363140 ZINC000100018180 8L0NZD2EIQ SCHEMBL320739 MolPort-001-766-078 CC(/C=C/C(=O)C)C CC/C=C/C=O)C))))C InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ IYMKNYVCXUEFJE-SNAWJCMRSA-N C/C=C/C(C)=O IMPPAT3_PHYID005547 CID_11449 2,3-Octanedione 2,3-octanedione CID_11449 CHEBI:89053 ZINC000001683674 267Z8UAR9Q SCHEMBL146633 CCCCCC(=O)C(=O)C CCCCCC=O)C=O)C InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3 XCBBNTFYSLADTO-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID005548 CID_75554 Pentyl isobutyrate pentyl isobutyrate|amyl isobutyrate CID_75554 ZINC000001841212 7UEX06WJZW SCHEMBL332803 CCCCCOC(=O)C(C)C CCCCCOC=O)CC)C InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3 UYGGIIOLYXRSQY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005549 CID_107059 Pentyl 2-methylbutyrate pentyl 2-methylbutanoate|amyl 2-methylbutyrate|pentyl 2-methylbutyrate CID_107059 SCHEMBL2418446 CCCCCOC(=O)C(CC)C CCCCCOC=O)CCC))C InChI=1S/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3 RHNBXPIJLXBHMF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005550 CID_16872 Hexyl isobutyrate hexyl isobutyrate|hexylisobutyrate CID_16872 CHEMBL3187477 ZINC000001677781 5FC79GHU69 SCHEMBL534484 MolPort-003-912-451 CCCCCCOC(=O)C(C)C CCCCCCOC=O)CC)C InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 CYHBDKTZDLSRMY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005551 CID_87598 Isopropyl valerate isoprenyl valerate CID_87598 ZINC000002504531 SCHEMBL127507 CCCCC(=O)OC(C)C CCCCC=O)OCC)C InChI=1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3 OCAIYHCKLADPEG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005552 CID_519895 Methyl 2-methyloctanoate methyl 2-methyloctanoate CID_519895 SCHEMBL4108815 CCCCCCC(C(=O)OC)C CCCCCCCC=O)OC)))C InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3 PUTZZJOMRXPKCK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005553 CID_18757749 Isoheptyl isobutyrate isoheptyl isobutyrate CID_18757749 SCHEMBL7222773 CC(CCCCOC(=O)C(C)C)C CCCCCCOC=O)CC)C))))))))C InChI=1S/C11H22O2/c1-9(2)7-5-6-8-13-11(12)10(3)4/h9-10H,5-8H2,1-4H3 DLSMTHIHQYYCSC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005554 CID_62592 Heptyl butyrate heptyl butyrate CID_62592 CHEMBL3186512 ZINC000001849834 6YF38H29F1 SCHEMBL128168 CCCCCCCOC(=O)CCC CCCCCCCOC=O)CCC InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 JPQHLIYIQARLQM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005555 CID_70694 Hexyl valerate hexyl pentanoate|hexyl valerate CID_70694 ZINC000001584001 4223QQU9RL SCHEMBL128125 CCCCCCOC(=O)CCCC CCCCCCOC=O)CCCC InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3 YERFHJZYNMRVLO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005556 CID_61024 Octyl isobutyrate n-octyl isobutyrate|octyl isobutyrate CID_61024 ZINC000001697402 T5819VWJ3T SCHEMBL560715 MolPort-003-960-035 CCCCCCCCOC(=O)C(C)C CCCCCCCCOC=O)CC)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3 PQCYCHFQWMNQRJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005557 CID_530286 Hexyl 4-methylpentanoate hexyl isohexanoate CID_530286 SCHEMBL9151467 CCCCCCOC(=O)CCC(C)C CCCCCCOC=O)CCCC)C InChI=1S/C12H24O2/c1-4-5-6-7-10-14-12(13)9-8-11(2)3/h11H,4-10H2,1-3H3 SGFIFPRTWTUJDX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005558 CID_6366072 Hexyl 2-methyl-3-pentenoate hexyl 2-methyl-3-pentenoate CID_6366072 CHEBI:171830 6ZQ9AGD3IS SCHEMBL3506569 CCCCCCOC(=O)C(/C=C/C)C CCCCCCOC=O)C/C=C/C)))C InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+ BSKRYZBCMPUFRS-WEVVVXLNSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID005559 CID_15269 2-Methyltridecane 2-methyltridecane CID_15269 CHEBI:84277 ZINC000002560572 6UNR6OUH0J SCHEMBL344571 CCCCCCCCCCCC(C)C CCCCCCCCCCCCC)C InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3 CJBFZKZYIPBBTO-UHFFFAOYSA-N IMPPAT3_PHYID005560 CID_79105 3,3-Dimethylcyclohexanol 3,3-dimethylcyclohexanol CID_79105 SCHEMBL27958 MolPort-003-911-357 OC1CCCC(C1)(C)C OCCCCCC6)C)C InChI=1S/C8H16O/c1-8(2)5-3-4-7(9)6-8/h7,9H,3-6H2,1-2H3 DQBDGNSFXSCBJX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID005561 CID_521375 2-Methyl-1-tetradecene 2-methyltetradecene CID_521375 ZINC000002564152 SCHEMBL2845989 CCCCCCCCCCCCC(=C)C CCCCCCCCCCCCC=C)C InChI=1S/C15H30/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h2,4-14H2,1,3H3 WSNMNSLVXDWAFZ-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID005562 CID_81464 Heptyl hexanoate heptyl hexanoate CID_81464 ZINC000001615264 SCHEMBL333834 MolPort-006-118-427 CCCCCCCOC(=O)CCCCC CCCCCCCOC=O)CCCCC InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3 QEKCBKVWQYEUGY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005563 CID_23367 Benzyl hexanoate benzyl hexanoate|benyl hexanoate CID_23367 ZINC000001684890 U7PS33DRSK SCHEMBL135437 MolPort-006-118-381 CCCCCC(=O)OCc1ccccc1 CCCCCC=O)OCcccccc6 InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3 HRSXWUSONDBHSP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005564 CID_227544 4-Methylpentyl benzoate isohexyl benzoate CID_227544 ZINC000001562395 SCHEMBL14937504 CC(CCCOC(=O)c1ccccc1)C CCCCCOC=O)cccccc6)))))))))))C InChI=1S/C13H18O2/c1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3 UUNAMHRNRUJYDO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID005565 CID_61384 2-Phenylethyl hexanoate phenethyl hexanoate|2-phenylethyl hexanoate CID_61384 CHEMBL3185758 ZINC000001850820 X7R57M68KR SCHEMBL473563 MolPort-003-960-076 CCCCCC(=O)OCCc1ccccc1 CCCCCC=O)OCCcccccc6 InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 BUYNWUMUDHPPDS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005566 CID_7967 Cyclohexanone cyclohexanone|Cyclohexanone CID_7967 CHEMBL18850 CHEBI:17854 ZINC000004528575 5QOR3YM052 SCHEMBL3299 MolPort-000-871-993 O=C1CCCCC1 O=CCCCCC6 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 JHIVVAPYMSGYDF-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID005567 CID_9268 Cyclododecane cyclododecane CID_9268 CHEMBL3185808 ZINC000054962163 97CN13ZD83 SCHEMBL122689 MolPort-003-910-794 C1CCCCCCCCCCC1 CCCCCCCCCCCC%12 InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2 DDTBPAQBQHZRDW-UHFFFAOYSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 IMPPAT3_PHYID005568 CID_9015 4-Methoxyphenol p-Guaiacol|4-methoxyphenol CID_9015 CHEMBL544 CHEBI:69441 ZINC000000001684 6HT8U7K3AM SCHEMBL21009 MolPort-000-145-974 COc1ccc(cc1)O COcccccc6))O InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 NWVVVBRKAWDGAB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID005569 CID_62433 Pentyl valerate amyl valerate|pentyl pentanoate|pentyl valerate|pentanoic acid pentyl ester CID_62433 CHEMBL3187606 ZINC000001707855 694D4BU139 SCHEMBL329057 CCCCCOC(=O)CCCC CCCCCOC=O)CCCC InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3 FGPPDYNPZTUNIU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005570 CID_6429322 Isoprenyl pentanoate isoprenyl pentanoate CID_6429322 SCHEMBL1136367 CCCCC(=O)OC(=C)C CCCCC=O)OC=C)C InChI=1S/C8H14O2/c1-4-5-6-8(9)10-7(2)3/h2,4-6H2,1,3H3 UFLBUFFOFIVMQT-UHFFFAOYSA-N C=C(C)OC(C)=O IMPPAT3_PHYID005571 CID_79544 Heptyl valerate heptyl pentanoate|heptyl valerate CID_79544 ZINC000001584002 LR3J9VC6SC SCHEMBL2696955 CCCCCCCOC(=O)CCCC CCCCCCCOC=O)CCCC InChI=1S/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3 YJARPRLGQQFGOI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005572 CID_82584 Benzyl valerate benzyl pentanoate|benzyl valerate CID_82584 ZINC000002515963 0195831F8E SCHEMBL133636 MolPort-003-935-086 CCCCC(=O)OCc1ccccc1 CCCCC=O)OCcccccc6 InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 YZJCDVRXBOPXSQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005573 CID_23235 Hexyl benzoate hexyl benzoate|n-hexyl benzoate|Hexyl benzoate CID_23235 CHEMBL2260717 CHEBI:165206 ZINC000002029851 VR3C36EKJR SCHEMBL112029 MolPort-001-786-489 CCCCCCOC(=O)c1ccccc1 CCCCCCOC=O)cccccc6 InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 UUGLJVMIFJNVFH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID005574 CID_5352456 E-2-Hexenyl benzoate (e)-2-hexenyl benzoate CID_5352456 CCC/C=C/COC(=O)c1ccccc1 CCC/C=C/COC=O)cccccc6 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3/b8-4+ IRWNFSMZBFIURE-XBXARRHUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C;cC(=O)OC IMPPAT3_PHYID005575 CID_5364959 (Z)-2-Octen-1-ol (z)-2-octen-1-ol|(z)-2-octenol|2-octen-1-ol, (z)- CID_5364959 CHEBI:89054 ZINC000013551397 S1Z48774TF SCHEMBL1171317 CCCCC/C=C\CO CCCCC/C=C\CO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6- AYQPVPFZWIQERS-SREVYHEPSA-N CO;C/C=C\C IMPPAT3_PHYID005576 CID_14254 2-Decanol 2-decyl-alcohol|2-decanol|decan-2-ol|2- decanol CID_14254 CHEMBL46477 SCHEMBL161083 CCCCCCCCC(O)C CCCCCCCCCO)C InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 ACUZDYFTRHEKOS-UHFFFAOYSA-N CO IMPPAT3_PHYID005577 CID_19707 2,3-Hexanedione 2,3-hexane-dione|2,3-hexanedione CID_19707 CHEMBL3187497 CHEBI:87583 ZINC000001663923 559ANR3NVS SCHEMBL108066 MolPort-003-926-468 CCCC(=O)C(=O)C CCCC=O)C=O)C InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3 MWVFCEVNXHTDNF-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID005578 CID_5354834 (Z)-2-Decenal (z)-2-decenal|cis-2-decenal|(z )-2-decenal|2-decenal (z)|z-2-decenal CID_5354834 ZINC000085617945 SLD7VH2N1Z SCHEMBL3505408 CCCCCCC/C=C\C=O CCCCCCC/C=C\C=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8- MMFCJPPRCYDLLZ-HJWRWDBZSA-N C/C=C\C=O IMPPAT3_PHYID005579 CID_6428986 (1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene (z-alpha-bergamotene|(z)- α -bergamotene|(z)-α -bergamotene CID_6428986 CC(=CCCC1(C)[C@H]2CC=C([C@@H]1C2)C)C CC=CCCCC)[C@H]CC=C[C@@H]6C6))C)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1 YMBFCQPIMVLNIU-ZYOSVBKOSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID005580 CID_91753200 cis-Cadina-1(2),4-diene cis-cadina-1(2),4-diene CID_91753200 CC1=CC2C(=CC1)[C@H](CC[C@H]2C)C(C)C CC=CCC=CC6))[C@H]CC[C@H]6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)15-9-11(3)5-7-14(13)15/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13-,15?/m1/s1 VATJGAQRPIRLLM-HCYNLOQUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=C(C)C IMPPAT3_PHYID005581 CID_442984 Solanine solanine|Solanine CID_442984 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-NPQOSWHTSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID005582 CID_65727 Solanidine solanidine|Solanidine CID_65727 CHEMBL1980466 CHEBI:28374 ZINC000008220551 W7801OHM8B SCHEMBL336752 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 JVKYZPBMZPJNAJ-OQFNDJACSA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CN(C)C;CC=C(C)C IMPPAT3_PHYID005583 CID_107982 Dihydrocapsaicin dihydrocapsaicin CID_107982 CHEMBL311158 CHEBI:46932 ZINC000002522581 W9BV32M08A SCHEMBL119080 MolPort-001-742-258 COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O COcccCNC=O)CCCCCCCC)C)))))))))))ccc6O InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) XJQPQKLURWNAAH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CNC(C)=O;cO IMPPAT3_PHYID005584 CID_168836 Nordihydrocapsaicin 8-nordihydrocapsaicin|nordihydrocapsaicin CID_168836 CHEBI:174101 ZINC000005757941 RF657P8DA8 SCHEMBL117622 MolPort-020-005-939 COc1cc(CNC(=O)CCCCCC(C)C)ccc1O COcccCNC=O)CCCCCCC)C))))))))))ccc6O InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) VQEONGKQWIFHMN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CNC(C)=O;cO IMPPAT3_PHYID005585 CID_161937 Capsidiol capsidiol|capsidiol (sesqui-terpenoidal diol)|capsidiol (sesqui-terpenoidal diol) CID_161937 CHEBI:28283 1O869T5P54 SCHEMBL447467 CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O CC=C)[C@@H]CC=C[C@@]C6)C)[C@H]C)[C@@H]C[C@H]6O)))O InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 BXXSHQYDJWZXPB-OKNSCYNVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID005586 CID_6428774 Non-1-en-4-one 1-nonen-4-one CID_6428774 SCHEMBL176299 CCCCCC(=O)CC=C CCCCCC=O)CC=C InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3 WDBHYTAEQAWRCQ-UHFFFAOYSA-N C=CC;CC(C)=O IMPPAT3_PHYID005587 CID_6861 1-Naphthaleneacetamide 2-1-naphthylacetamide|2-(1-naphthyl)acetamide CID_6861 CHEMBL3186653 CHEBI:81810 ZINC000000388180 11KAX3RJ28 SCHEMBL66670 MolPort-001-822-509 NC(=O)Cc1cccc2c1cccc2 NC=O)Ccccccc6cccc6 InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) XFNJVKMNNVCYEK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 CC(N)=O IMPPAT3_PHYID005588 CID_6862 1-Naphthylacetic acid 2-1-naphthylacetic acid|1-naphthylacetic acid CID_6862 CHEMBL428495 CHEBI:32918 ZINC000000391809 33T7G7757C SCHEMBL35925 MolPort-000-927-953 OC(=O)Cc1cccc2c1cccc2 OC=O)Ccccccc6cccc6 InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) PRPINYUDVPFIRX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 CC(=O)O IMPPAT3_PHYID005589 CID_3776 Isopropyl alcohol isopropyl alcohol|2-propanol|isopropanol CID_3776 CHEMBL582 CHEBI:17824 ZINC000000901159 ND2M416302 SCHEMBL385 MolPort-000-871-957 CC(O)C CCO)C InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 KFZMGEQAYNKOFK-UHFFFAOYSA-N CO IMPPAT3_PHYID005590 CID_23724629 (3R)-beta,beta-carotene-3-ol alpha-cryptoxanthin CID_23724629 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=C[C@@H](CC1(C)C)O)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/CC=C[C@@H]CC6C)C)))O)))C)))))\C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 ORAKUVXRZWMARG-DWADUKLPSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C;CC(C)=CC;CO IMPPAT3_PHYID005591 CID_105014 cyclo[DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe] beauvericin CID_105014 CHEMBL1977672 SCHEMBL6452789 CC(C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(N(C(=O)C(OC(=O)C(N(C1=O)C)Cc1ccccc1)C(C)C)C)Cc1ccccc1)C(C)C)C CCCOC=O)CCcccccc6)))))))NC)C=O)COC=O)CNC=O)COC=O)CNC%18=O))C))Ccccccc6))))))))))CC)C))))C))Ccccccc6))))))))))CC)C)))))))))C InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 GYSCAQFHASJXRS-UHFFFAOYSA-N CC1CCC(C)C(CC2CCCCC2)CC(C)CCC(C)C(CC2CCCCC2)CC(C)CCC(C)C(CC2CCCCC2)C1 OC1COC(O)C(CC2CCCCC2)NC(O)COC(O)C(CC2CCCCC2)NC(O)COC(O)C(CC2CCCCC2)N1 O=C1COC(=O)C(Cc2ccccc2)NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)COC(=O)C(Cc2ccccc2)N1 CC(=O)N(C)C;COC(=O)C IMPPAT3_PHYID005592 CID_12304001 Corticrocin corticrocin CID_12304001 CHEBI:174273 VBK1TSG361 OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+ PXPBPRNNNVMUEY-CZBFJCMTSA-N O=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O IMPPAT3_PHYID005593 CID_11433225 Cucurbitaxanthin A cucurbitaxanthin a CID_11433225 ZINC000135799784 SCHEMBL19409416 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1 LMIFPRVTIOZTJN-SZYTUFQFSA-N C(CCCCCCCCCC12CCC(CC1)C2)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC12CCC(CC1)O2)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC12CCC(CC1)O2)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C)C;COC;CO IMPPAT3_PHYID005594 CID_969516 Curcumin curcumin|curcumin i|diferuloylmethane|curcumin|Curcumin|Curcumin I|colouring matter (curcumin) CID_969516 CHEMBL140 CHEBI:3962 ZINC000000899824 IT942ZTH98 SCHEMBL8440 MolPort-001-763-682 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 cOC;c/C=C/C(C)=O;cO IMPPAT3_PHYID005595 CID_73946268 (1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol cycloviolaxanthin CID_73946268 ZINC000102192107 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(43-39)27-37(39,9)41)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(44-40)28-38(40,10)42/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 RZEVGLVRLUDYEA-WVJDLNGLSA-N C(CCCCCCCCCC12CCC(CC1)C2)CCCCCCCCC12CCC(CC1)C2 C(CCCCCCCCCC12CCC(CC1)O2)CCCCCCCCC12CCC(CC1)O2 C(=CC=CC=CC=CC=CC12CCC(CC1)O2)C=CC=CC=CC=CC12CCC(CC1)O2 CC(/C=C/C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C;COC;CO IMPPAT3_PHYID005596 CID_11979494 Podophyllin podophyllin CID_11979494 MolPort-046-703-409 OCC1C(O)c2cc3OCOc3cc2C(C1C(=O)O)c1cc(OC)c(c(c1)OC)OC.OCC1C(O)c2cc3OCOc3cc2C(C1C(=O)O)c1cc(OC)c(c(c1)OC)OC.COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O.COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3 KOUZYZCESNTXJO-UHFFFAOYSA-N CO;c1cOCO1;CC(=O)O;cOC;COC(=O)C IMPPAT3_PHYID005597 CID_14515709 Cryptocapsin cryptocapsin|cryptocapsin CID_14515709 CHEBI:176096 ZINC000102192061 SCHEMBL983604 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))\C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1 ITZNDVRDABSNRE-VUWSZMCHSA-N CC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 OC(CCCCCCCCCCCCCCCCCCC1CCCCC1)C1CCCC1 O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CCCCC1)C1CCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=O)C)C;CO IMPPAT3_PHYID005598 CID_47346 N-(13-Methyltetradecyl)acetamide n-(13-methyltetradecyl) acetamide (capsiamide)|n-(4-hydroxy-3-methoxy-benzyl)-8-methyl-non-trans-6-enamide (capsiamide) CID_47346 CHEBI:81149 ZINC000005440783 SCHEMBL7829295 CC(CCCCCCCCCCCCNC(=O)C)C CCCCCCCCCCCCCCNC=O)C)))))))))))))))C InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19) AMLDBWWQKYLAHJ-UHFFFAOYSA-N CNC(C)=O IMPPAT3_PHYID005599 CID_6452640 Methost-8-enol 4alpha-methyl cholesta-8-enol|4α-methyl-cholest-8-enol|4α-methyl-cholest-8-enol|4α-methylcholest-8-enol|4α-methylcholesta-8-enol|4α-methylcholesta-8-enol CID_6452640 CHEMBL489539 CHEBI:87051 ZINC000004096613 2QNS0PA006 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 SCEZIHJVTBQOLS-YIJYGBTNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CO;CC(=C(C)C)C IMPPAT3_PHYID005600 CID_66727568 4alpha-Methyl-24-ethylcholesta-7,24-dienol 4α-methyl-24-ethylcholesta-7,24-dienol|4α-methyl-24-ethylcholesta-7,24-dienol CID_66727568 SCHEMBL568503 CCC(=C(CO)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC[C@H]2C)C CCC=CCO))C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC[C@H]6C))))))))))))))))))C InChI=1S/C30H50O/c1-7-23(22(4)19-31)11-10-21(3)26-14-15-27-24-12-13-25-20(2)9-8-17-29(25,5)28(24)16-18-30(26,27)6/h12,20-21,25-28,31H,7-11,13-19H2,1-6H3/t20-,21-,25?,26-,27+,28+,29+,30-/m1/s1 UJPWEHSKEFQHKM-IBZAAMGASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC(C)=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID005601 CID_85790712 4-Methylpentyl 2-methylbutanoate 4-methylpentyl-2-methylbutyrate CID_85790712 CCC(C(=O)OCCCC(C)C)C CCCC=O)OCCCCC)C)))))))C InChI=1S/C11H22O2/c1-5-10(4)11(12)13-8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 RMXBPCDIHPZCQB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005602 CID_88168807 4-Methylpentyl 4-methylpentanoate isohexylisocaproate CID_88168807 ZINC000142041431 CI3RHY3QTP SCHEMBL7591037 CC(CCCOC(=O)CCC(C)C)C CCCCCOC=O)CCCC)C)))))))))C InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3 BQOKYGYERMXUDU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005603 CID_118550826 Capsianoside C capsianoside c CID_118550826 SCHEMBL17305091 OCC1OC(OC(CC/C=C(/CC/C=C(/CC/C=C(\COC2OC(C)C(C(C2O)OC2OC(COC3OC(C)C(C(C3OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)O)/C)O)O)C(C(C2O)O)O)O)/C)\C)\C)(C=C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCC/C=C/CC/C=C/CC/C=C\COCOCC)CCC6O))OCOCCOCOCC)CCC6OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))O)))/C)))))O))O)))))))CCC6O))O))O)))))))O)))))))/C)))))\C)))))\C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ AWBYFCMZVKGNSB-RPQRBYGFSA-N CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCCC1CCC1CCCC(CC2CCCC(CCCCCCCCCCCCCCCCC3CCCCC3CC3CCCCC3)C2)C1 OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCCCCCCCCCCCCCCOC3OCCCC3OC3CCCCO3)C2)O1 O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCC=CCCC=CCCC=CCCCOC3OCCCC3OC3CCCCO3)C2)O1 CO;COC(OC)C;C/C=C(/C)C;C/C=C(\C)C;COC(C)OC;C/C=C(\C)C(=O)OC;C=CC IMPPAT3_PHYID005604 CID_131751077 Capsianoside D capsianoside d CID_131751077 OCC1OC(OC(CC/C=C(/CC/C=C(/CC/C=C(\COC2OC(C)C(C(C2O)OC2OC(COC3OC(C)C(C(C3O)OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)O)/C)O)C(C(C2O)O)O)O)/C)\C)\C)(C=C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCC/C=C/CC/C=C/CC/C=C\COCOCC)CCC6O))OCOCCOCOCC)CCC6O))OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))O)))/C)))))O)))))))CCC6O))O))O)))))))O)))))))/C)))))\C)))))\C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-64(100)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)70(53(89)45(10)108-74)116-78-66(102)61(97)58(94)51(114-78)37-107-75-67(103)69(52(88)44(9)109-75)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(63(99)57(93)50(35-86)113-80)118-77-65(101)60(96)55(91)48(33-84)111-77/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ BHQXDVVPOFDEHV-RPQRBYGFSA-N CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCC(CCC2CCCC(CC3CCCC(CCCCCCCCCCCCCCCCC4CCCCC4CC4CCCCC4)C3)C2)C1 OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCOC(OCC2CCCC(OC3CCOC(OCCCCCCCCCCCCCCOC4OCCCC4OC4CCCCO4)C3)O2)C1 O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCOC(OCC2CCCC(OC3CCOC(OCC=CCCC=CCCC=CCCCOC4OCCCC4OC4CCCCO4)C3)O2)C1 CO;COC(OC)C;C/C=C(/C)C;C/C=C(\C)C;COC(C)OC;C/C=C(\C)C(=O)OC;C=CC IMPPAT3_PHYID005605 CID_118550821 Capsianoside E capsianoside e CID_118550821 SCHEMBL17305084 OCC1OC(OC(CC/C=C(/CC/C=C(/CC/C=C(\COC2OC(C)C(C(C2O)OC2OC(COC3OC(C)C(C(C3OC(=O)/C(=C/CC/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)/C)O)O)C(C(C2O)O)O)O)/C)\C)\C)(C=C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCC/C=C/CC/C=C/CC/C=C\COCOCC)CCC6O))OCOCCOCOCC)CCC6OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))))/C)))))O))O)))))))CCC6O))O))O)))))))O)))))))/C)))))\C)))))\C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+ UXMODMFPEVZYRG-JZKHGTLTSA-N CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCCC1CCC1CCCC(CC2CCCC(CCCCCCCCCCCCCCCCC3CCCCC3CC3CCCCC3)C2)C1 OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCCCCCCCCCCCCCCOC3OCCCC3OC3CCCCO3)C2)O1 O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCC=CCCC=CCCC=CCCCOC3OCCCC3OC3CCCCO3)C2)O1 CO;COC(OC)C;C/C=C(/C)C;C/C=C(\C)C;COC(C)OC;C/C=C(\C)C(=O)OC;C=CC IMPPAT3_PHYID005606 CID_131751078 Capsianoside F capsianoside f CID_131751078 OCC1OC(OC(CC/C=C(/CC/C=C(/CC/C=C(\COC2OC(C)C(C(C2O)OC2OC(COC3OC(C)C(C(C3O)OC(=O)/C(=C/CC/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)/C)O)C(C(C2O)O)O)O)/C)\C)\C)(C=C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCC/C=C/CC/C=C/CC/C=C\COCOCC)CCC6O))OCOCCOCOCC)CCC6O))OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))))/C)))))O)))))))CCC6O))O))O)))))))O)))))))/C)))))\C)))))\C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-64(99)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)70(53(88)46(10)107-74)115-78-66(101)61(96)58(93)51(113-78)38-106-75-67(102)69(52(87)45(9)108-75)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(63(98)57(92)50(36-86)112-80)117-77-65(100)60(95)55(90)48(34-84)110-77/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+ XIQPUQZGYSYODK-JZKHGTLTSA-N CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCC(CCC2CCCC(CC3CCCC(CCCCCCCCCCCCCCCCC4CCCCC4CC4CCCCC4)C3)C2)C1 OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCOC(OCC2CCCC(OC3CCOC(OCCCCCCCCCCCCCCOC4OCCCC4OC4CCCCO4)C3)O2)C1 O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCOC(OCC2CCCC(OC3CCOC(OCC=CCCC=CCCC=CCCCOC4OCCCC4OC4CCCCO4)C3)O2)C1 CO;COC(OC)C;C/C=C(/C)C;C/C=C(\C)C;COC(C)OC;C/C=C(\C)C(=O)OC;C=CC IMPPAT3_PHYID005607 CID_131751643 Carpoxanthin karpoxanthin CID_131751643 C/C(=C\C=C/C=C(/C=C\C=C(/C=C/C1(O)C(C)(C)CC(CC1(C)O)O)\C)\C)/C=C\C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C C/C=C\C=C/C=C/C=C\C=C/C=C/CO)CC)C)CCCC6C)O)))O)))))))\C)))))\C))))))/C=C\C=C/C=C/C=CC)CCCC6C)C)))O)))))))\C InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20- DJOWTWWHMWQATC-CRLQYGKHSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1CCCCC1)C=CC=CC=CC=CC1=CCCCC1 C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\C(=C(C)C)C;CO IMPPAT3_PHYID005608 CID_16061212 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol cucurbitaxanthin b|cucurbitaxanthin B|Cucurbitaxanthin B CID_16061212 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\CO[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39?,40-/m0/s1 WBXYNQBROQPCES-KOGQATKBSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCC(CC1)C2 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCC(CC1)O2 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCC(CC1)O2 C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C;COC;CO IMPPAT3_PHYID005609 CID_441417 beta-Cymaropyranose Cymarose CID_441417 74VS19SL1M SCHEMBL182615 CO[C@H]1C[C@H](O)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O)O[C@@H][C@H]6O))C InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1 DBDJCJKVEBFXHG-XZBKPIIZSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;C[C@H](O)OC;CO IMPPAT3_PHYID005610 CID_2723626 D-Digitoxose digitoxose CID_2723626 SCHEMBL2461505 OC1C[C@H](O)[C@@H]([C@H](O1)C)O OCC[C@H]O)[C@@H][C@H]O6)C))O InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1 FDWRIIDFYSUTDP-WGDKFINWSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC(O)OC;CO IMPPAT3_PHYID005611 CID_10130117 L-oleandrose l-oleandrose|oleandrose|Oleandrose|Oleandrose CID_10130117 SCHEMBL4549522 CO[C@H]1CC(O)O[C@H]([C@@H]1O)C CO[C@H]CCO)O[C@H][C@@H]6O))C InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5-,6?,7-/m0/s1 DBDJCJKVEBFXHG-KQXJUZEQSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;CC(O)OC;CO IMPPAT3_PHYID005612 CID_5460676 Sarmentose sarmentose|Sarmentose|d-sarmentose CID_5460676 CHEBI:33982 ZINC000032223450 41F6SJ1248 SCHEMBL489623 CO[C@H]([C@H]([C@H](O)C)O)CC=O CO[C@H][C@H][C@H]O)C))O))CC=O InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1 GOYBREOSJSERKM-VQVTYTSYSA-N COC;CO;CC=O IMPPAT3_PHYID005613 CID_102521036 Caratuberside C caratuberside c CID_102521036 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@H]3C(OC(=O)C)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@H]5COC=O)C)))C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C51H76O16/c1-26(60-30(5)52)34-19-21-51(56)35-17-16-32-22-33(18-20-49(32,6)36(35)23-39(50(34,51)7)65-47(55)31-14-12-11-13-15-31)64-40-24-37(57-8)44(28(3)61-40)66-41-25-38(58-9)45(29(4)62-41)67-48-43(54)46(59-10)42(53)27(2)63-48/h11-16,26-29,33-46,48,53-54,56H,17-25H2,1-10H3/t26?,27-,28-,29-,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+/m1/s1 AVAZXIOSUORKOF-MRMAEAAQSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CC=C(C)C;cC(=O)OC;CO;COC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID005614 CID_102521037 Caratuberside D caratuberside d CID_102521037 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC([C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@H]3C(OC(=O)C)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@H]5COC=O)C)))C))))))C))))))O)))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C51H76O17/c1-25(61-29(5)52)33-17-19-51(57)41-34(22-38(50(33,51)7)66-47(56)30-14-12-11-13-15-30)49(6)18-16-32(20-31(49)21-35(41)53)65-39-23-36(58-8)44(27(3)62-39)67-40-24-37(59-9)45(28(4)63-40)68-48-43(55)46(60-10)42(54)26(2)64-48/h11-15,21,25-28,32-46,48,53-55,57H,16-20,22-24H2,1-10H3/t25?,26-,27-,28-,32+,33-,34+,35?,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+/m1/s1 NUTMBPBACYSVHF-SWCHDGLVSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 COC;C[C@H](OC)OC;CC=C(C)C;cC(=O)OC;CO;COC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID005615 CID_189697 1-[14-Hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone caratuberside a CID_189697 COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C(=O)C)C)C)OC(C1OC1OC(CO)C(C(C1O)O)O)C COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=O)C))))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))O)))))))C InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3 WXLJRYSLYQBMGF-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 COC;COC(C)OC;CO;CC(C)=O IMPPAT3_PHYID005616 CID_189698 14,20-Dihydroxypregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside caratuberside b CID_189698 COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C(O)C)C)C)OC(C1OC1OC(CO)C(C(C1O)O)O)C COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5CO)C))))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))O)))))))C InChI=1S/C34H58O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h16-31,35-41H,6-15H2,1-5H3 AMDCWRHQFJRCAD-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 COC;COC(C)OC;CO IMPPAT3_PHYID005617 CID_65033 O-Methylpsychotrine o-methylpsychotrine CID_65033 CHEMBL471812 CHEBI:81067 ZINC000015150973 V7C64CD3BR SCHEMBL181482 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1 FBRKYRSUSJWLHH-HMHJJOSWSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 cOC;CN(C)C;cC(C)=NC IMPPAT3_PHYID005618 CID_442249 Ipecoside ipecoside CID_442249 CHEBI:5952 ZINC000004098112 SCHEMBL5156171 MolPort-001-742-331 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6ccO)cc6)O))))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1 QISXROCIXKXUPS-OWVLCBNUSA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)N(C)C;cO;CO IMPPAT3_PHYID005619 CID_101609023 6-O-Methylipecoside 6-o-methylipecoside CID_101609023 ZINC000238732306 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)OC)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6ccO)cc6)OC)))))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H37NO12/c1-5-15-17(9-19-16-10-20(32)21(37-3)8-14(16)6-7-29(19)13(2)31)18(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)22(11-30)40-28/h5,8,10,12,15,17,19,22-25,27-28,30,32-35H,1,6-7,9,11H2,2-4H3/t15-,17+,19-,22-,23-,24+,25-,27+,28+/m1/s1 ATLQWGMCZKUALF-OHLPZASCSA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)N(C)C;cO;cOC;CO IMPPAT3_PHYID005620 CID_21770395 7-O-Methylneoipecoside 7-o-methylneoipecoside CID_21770395 ZINC000165877272 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1c(O)c(cc2)OC)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6cO)ccc6))OC))))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H37NO12/c1-5-15-16(10-18-21-14(8-9-29(18)13(2)31)6-7-19(37-3)22(21)32)17(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)20(11-30)40-28/h5-7,12,15-16,18,20,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,20-,23-,24+,25-,27+,28+/m1/s1 QMUJECLRVRSIQX-PFIHEOCXSA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)N(C)C;cO;cOC;CO IMPPAT3_PHYID005621 CID_443418 Demethylalangiside demethylalangiside|Demethylalangiside CID_443418 CHEBI:4394 ZINC000004102222 C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccO)cc6)O)))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 ODZVWJRTEQQVCO-RJRDEGSCSA-N CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12 OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12 CO;C=CC;CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cO IMPPAT3_PHYID005622 CID_97043667 Ipecosidic acid ipecosidic acid|Ipecosidic acid CID_97043667 ZINC000085625973 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6ccO)cc6)O))))))))C=O)C))))))C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H33NO12/c1-3-13-15(7-17-14-8-19(31)18(30)6-12(14)4-5-27(17)11(2)29)16(24(35)36)10-37-25(13)39-26-23(34)22(33)21(32)20(9-28)38-26/h3,6,8,10,13,15,17,20-23,25-26,28,30-34H,1,4-5,7,9H2,2H3,(H,35,36)/t13-,15+,17-,20-,21-,22+,23-,25+,26+/m1/s1 QCXXDKLITYYVTE-YVJMXFEMSA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC(=O)N(C)C;cO;CO IMPPAT3_PHYID005623 CID_21629955 Neoipecoside neoipecoside|Neoipecoside CID_21629955 ZINC000145711038 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1c(O)c(cc2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6cO)ccc6))O)))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H35NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-6,11,14-15,17,19,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,19-,22-,23+,24-,26+,27+/m1/s1 XNYSLIQSJYSIDP-BCAAKZKISA-N C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)N(C)C;cO;CO IMPPAT3_PHYID005624 CID_161036 Sweroside sweroside|Sweroside CID_161036 CHEMBL456137 CHEBI:80907 ZINC000005157983 I3YG76417O SCHEMBL307117 MolPort-001-740-967 C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 VSJGJMKGNMDJCI-ZASXJUAOSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID005625 CID_65379 Psychotrine dihydrogen oxalate psychotrine dihydrogen oxalate CID_65379 OC(=O)C(=O)O.CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC OC=O)C=O)O.CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC InChI=1S/C28H36N2O4.C2H2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;3-1(4)2(5)6/h12-15,17,20,24,31H,5-11,16H2,1-4H3;(H,3,4)(H,5,6)/t17-,20-,24-;/m0./s1 LDPBSCQIEPAWML-TWAIVCOHSA-N C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 O=C(O)C(=O)O;cOC;CN(C)C;cC(C)=NC;cO IMPPAT3_PHYID005626 CID_101406182 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate 1-methylpropyl glucosinolate|glucocochlearin CID_101406182 ZINC000004097561 CC[C@@H](/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5-,6+,7+,8-,9+,11-/m0/s1 TUSWQPFNQXCPGB-IVLJBPSDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@@H](S/C(C)=N\OS(=O)(=O)O)C;CO IMPPAT3_PHYID005627 CID_118701750 (3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid d-glucoside CID_118701750 OC[C@H]1OC(N(CC(=O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CCC3[C@@]2(C)CC[C@@]2(C3C(CC2)C(=C)C)C(=O)O)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCNCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@]C6CCC[C@@]6C)CC[C@@]C6CCC5))C=C)C))))C=O)O))))))))))C)))))C))))))))OC)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22?,23?,24-,25?,26?,27+,29?,30-,31+,32-,33?,36+,37-,38-,39+/m1/s1 KRCLQJBBBGFWTC-DNSONDRFSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CO;C=C(C)C;CON(C)C(C)OC;CC(=O)O;CC(=O)OC IMPPAT3_PHYID005628 CID_102090478 Careyagenol D careyagenol d|olean-12,15-dien-3β,21α,22α,28-tetrol (careyagenol d) CID_102090478 ZINC000238758805 OC[C@]12C=C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@@H]([C@@H]1O)O)(C)C)C OC[C@@]C=C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,14-15,19-24,31-34H,9-13,16-17H2,1-7H3/t19-,20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1 SNYFCBKVRFHMBC-HCZYAYOXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C(=CCC3C4CCCCC4CCC23)C2CCCCC12 CO;CC=CC;CC=C(C)C IMPPAT3_PHYID005629 CID_102117089 Careyagenol E careyagenol e|olean-11,13-dien-3β,21β,22β,28-tetrol (careyagenol e) CID_102117089 ZINC000238779440 OC[C@]12CC[C@@]3(C(=C2CC([C@H]([C@@H]1O)O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C OC[C@@]CC[C@@]C=C6CC[C@H][C@@H]%10O))O))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8-9,20-24,31-34H,10-17H2,1-7H3/t20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1 DKSHQCDNYSDMIP-QUVGDXMOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID005630 CID_469168 (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid triterpene ester CID_469168 Oc1ccc(cc1)C(=O)O[C@@H]1C[C@@]2(C)C(C([C@H]1O)(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C Occcccc6))C=O)O[C@@H]C[C@@]C)CC[C@H]6O))C)C))CC[C@@]C6CC[C@@]C6=CC[C@@]C6CCC)C)CC6)))))C=O)O))))))C)))))C InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(39)24(43-30(40)22-8-10-23(38)11-9-22)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25?,27?,28?,29+,34+,35-,36+,37-/m1/s1 QNPDXTIZTMEDPN-ODHVOXSDSA-N CC(CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1 OC(OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1 O=C(OC1CCC2CCC3C4=CCC5CCCCC5C4CCC3C2C1)c1ccccc1 cO;CC(=O)O;cC(=O)OC;CO;CC=C(C)C IMPPAT3_PHYID005631 CID_21594218 (3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol 16-deoxybarringtogenol c|barringtogenol c, 16-deoxy|16-deoxybarringtogenol C CID_21594218 ZINC000095910445 OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1 BIYKZVKORGTONM-GSNFRQHWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005632 CID_101666877 Careyagenolide careyagenolide|careyagenolide(a triterpene lactone)|careyagenolide(a triterpene lactone) CID_101666877 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]13[C@@H]2[C@H](C)[C@@](C)(CC1)OC3=O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6[C@H]C)[C@@]C)CC6))OC6=O))))))))))))))C InChI=1S/C30H48O4/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22)15-13-29(17,7)34-24(30)33/h17-23,31-32H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1 LOQAFRKIRFCVFJ-SFOLIJKKSA-N CC1CC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 OC1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 CO;COC(=O)C IMPPAT3_PHYID005633 CID_10151874 Valoneic acid dilactone valoneic acid dilactone CID_10151874 ZINC000014827345 OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29) BPAOAXAAABIQKR-UHFFFAOYSA-N CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23 OC1OC2CC(OC3CCCCC3)CC3C(O)OC4CCCC1C4C23 O=c1oc2cc(Oc3ccccc3)cc3c(=O)oc4cccc1c4c23 cC(=O)O;cO;cOc;c=O;coc IMPPAT3_PHYID005634 CID_1548912 Chavicine 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl] piperidine|chavicine|chavicin CID_1548912 CHEMBL1395862 ZINC000005368587 95JV386FPD SCHEMBL119081 O=C(N1CCCCC1)/C=C\C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C\C=C/cccccc6)OCO5 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3- MXXWOMGUGJBKIW-PORYWJCVSA-N CC(CCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 c/C=C\C=C/C(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID005635 CID_71308296 Valoneic acid valoneic acid CID_71308296 Oc1cc(c(cc1Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O)c1cc(O)c(cc1C(=O)O)O Occcccc6Occcccc6O))O))O)))C=O)O)))))))C=O)O)))cccO)ccc6C=O)O))))O InChI=1S/C21H14O13/c22-11-1-6(8(19(28)29)3-12(11)23)7-2-13(24)15(5-9(7)20(30)31)34-18-10(21(32)33)4-14(25)16(26)17(18)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33) YIWUPYVTWJLBDH-UHFFFAOYSA-N C1CCC(CC2CCC(C3CCCCC3)CC2)CC1 C1CCC(OC2CCC(C3CCCCC3)CC2)CC1 c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 cO;cC(=O)O;cOc IMPPAT3_PHYID005636 CID_9001 Tiron chymopapain|tiron|chymopapain CID_9001 CHEMBL110526 CHEBI:9607 4X87R5T106 SCHEMBL22220 MolPort-044-175-485 Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] Occcccc6O))S=O)=O)[O-]))))S=O)=O)[O-].[Na+].[Na+] InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 ISWQCIVKKSOKNN-UHFFFAOYSA-L C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cS(=O)(=O)[O-];[Na+] IMPPAT3_PHYID005637 CID_12305270 Pseudocarpaine pseudocarpaine|Pseudocarpaine CID_12305270 ZINC000238750699 O=C1CCCCCCC[C@@H]2CC[C@@H]([C@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2 O=CCCCCCCC[C@@H]CC[C@@H][C@H]N6)C))OC=O)CCCCCCC[C@@H]CC[C@H]O%26)[C@H]C)N6 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22+,23-,24-,25+,26+/m1/s1 AMSCMASJCYVAIF-LJXWIPRSSA-N CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 O=C1CCCCCCCC2CCC(CN2)OC(=O)CCCCCCCC2CCC(CN2)O1 CC(=O)OC;CNC IMPPAT3_PHYID005638 CID_71137 Docarpamine carpasemine CID_71137 CHEMBL2106351 CHEBI:31513 ZINC000003872347 RPQ57D8S72 SCHEMBL219671 CSCC[C@@H](C(=O)NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)NC(=O)C CSCC[C@@H]C=O)NCCcccccc6)OC=O)OCC))))))OC=O)OCC)))))))))))))NC=O)C InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1 ZLVMAMIPILWYHQ-INIZCTEOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CSC;CNC(C)=O;cOC(=O)OC;CC(=O)NC IMPPAT3_PHYID005639 CID_854019 Cotinine cotinine CID_854019 CHEMBL578211 CHEBI:68641 ZINC000000402766 K5161X06LL SCHEMBL49060 MolPort-001-742-588 O=C1CC[C@H](N1C)c1cccnc1 O=CCC[C@H]N5C))ccccnc6 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 UIKROCXWUNQSPJ-VIFPVBQESA-N CC1CCC(C2CCCCC2)C1 OC1CCC(C2CCCNC2)N1 O=C1CCC(c2cccnc2)N1 CC(=O)N(C)C;cnc IMPPAT3_PHYID005640 CID_5281246 Citroxanthin mutatochrome|Mutatochrome|mutatochrome (5,8-epoxy-5,8-dihydro-β,β-carotene) CID_5281246 CHEBI:7037 MO0US97U17 SCHEMBL39732 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ GFPJSSAOISEBQL-FZKBJVJCSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C)C)C;CC=C(C)C;COC IMPPAT3_PHYID005641 CID_442649 Myosmine myosmine|Myosmine CID_442649 CHEMBL423429 CHEBI:7051 ZINC000000159590 9O0A545W4L SCHEMBL5319476 MolPort-001-763-158 c1ccc(cn1)C1=NCCC1 cccccn6))C=NCCC5 InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 DPNGWXJMIILTBS-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2=NCCC2)c1 cnc;cC(=NC)C IMPPAT3_PHYID005642 CID_2735473 Benzoylthiourea benzoylthiourea CID_2735473 CHEMBL1446206 ZINC000006095736 12K7CS1DAM SCHEMBL94809 MolPort-000-151-365 O=C(c1ccccc1)NC(=S)N O=Ccccccc6))))))NC=S)N InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12) DQMWMUMCNOJLSI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)NC(N)=S IMPPAT3_PHYID005643 CID_131750991 Dehydrocarpaine I dehydrocarpaine i|Dehydrocarpaine I CID_131750991 CHEBI:172704 O=C1CCCCCCCC2CCC(C(=N2)C)OC(=O)CCCCCCCC2CCC(O1)C(C)N2 O=CCCCCCCCCCCCC=N6)C))OC=O)CCCCCCCCCCCO%26)CC)N6 InChI=1S/C28H48N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21,23-26,29H,3-20H2,1-2H3 KGQYREIAHMZYSA-UHFFFAOYSA-N CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 O=C1CCCCCCCC2CCC(CN2)OC(=O)CCCCCCCC2CCC(C=N2)O1 COC(=O)C;CNC;CN=C(C)C IMPPAT3_PHYID005644 CID_131750992 Dehydrocarpaine II dehydrocarpaine ii|Dehydrocarpaine II CID_131750992 CHEBI:169208 O=C1CCCCCCCC2CCC(C(=N2)C)OC(=O)CCCCCCCC2CCC(O1)C(=N2)C O=CCCCCCCCCCCCC=N6)C))OC=O)CCCCCCCCCCCO%26)C=N6)C InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3 OEDAQCLCHGASNH-UHFFFAOYSA-N CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 O=C1CCCCCCCC2CCC(C=N2)OC(=O)CCCCCCCC2CCC(C=N2)O1 COC(=O)C;CN=C(C)C IMPPAT3_PHYID005645 CID_159278 Salidroside 4-hydroxyphenyl-2-ethyl-beta-d-glucoside|rhodioloside|salidroside|Rhodioloside|Salidroside CID_159278 CHEMBL465208 CHEBI:9009 ZINC000006092865 M983H6N1S9 SCHEMBL148079 MolPort-001-740-649 OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 ILRCGYURZSFMEG-RKQHYHRCSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCO2)CC1 c1ccc(CCOC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO IMPPAT3_PHYID005646 CID_14192313 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran aurochrome|auxochrome|aurochrome CID_14192313 C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC=CCO5)C)CCCC6C)C)))))))))\C InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+ JLFOTJPFBATTLK-HEQCMDTNSA-N C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1 C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1 C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1 C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C;COC IMPPAT3_PHYID005647 CID_6449992 Chlorophylls chlorophylls CID_6449992 COC(=O)C1C2=c3c(=C1[O-])c(c([n-]3)/C=C/1\N=C(C(=C1CC)C)/C=C/1\N=C(/C=C/3\N=C2C(CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C3C)C(=C1C=C)C)C.[Mg+2] COC=O)CC=cc=C5[O-]))cc[n-]5)/C=C\N=CC=C\5CC)))C))/C=C\N=C/C=C\N=C%17CCCC=O)OC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C))))))))C\5C)))))))C=C\5C=C)))C)))))))))))C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+; ATNHDLDRLWWWCB-WNRKZQPVSA-M C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 C1=CC2=NC1=Cc1cc3c([n-]1)=C(CC=3)C1=NC(=CC3=NC(=C2)C=C3)CC1 COC(C)=O;C[O-];c[n-]c;c/C=C1\N=C(/C=C2\N=C(/C=C3/CCC(=N3)C)C(C)=C2C=C)C(C)=C1C;C/C=C(/C)C;[Mg+2] IMPPAT3_PHYID005648 CID_5281231 beta-Carotene 5,6-epoxide 5,6-monoepoxy beta carotene CID_5281231 CHEBI:27793 SCHEMBL2949643 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12OC2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\COC3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+ RVCRIPILOFSMFG-WWSVUWEKSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1(C)OC1(C)C)C)C IMPPAT3_PHYID005649 CID_12305647 cis-beta-Carotene Cis-β-carotene|cis-β-carotene|cis beta carotene CID_12305647 C/C(=C/C=C\C=C(/C=C\C=C(/C=C\C1=C(C)CCCC1(C)C)\C)\C)/C=C\C=C(/C=C\C1=C(C)CCCC1(C)C)\C C/C=C/C=C\C=C/C=C\C=C/C=C\C=CC)CCCC6C)C)))))))))\C)))))\C))))))/C=C\C=C/C=C\C=CC)CCCC6C)C)))))))))\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25-,28-26-,31-17-,32-18-,33-21-,34-22- OENHQHLEOONYIE-XADKVURNSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C\C(=C(C)C)C)C)C IMPPAT3_PHYID005650 CAS_15249-35-1 6,7-Epoxy-linalool 6,7-epoxy-linalool C=CC(CCC1OC1(C)C)(O)C C=CCCCCOC3C)C))))))O)C InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3 SATQWIIUJKWZNO-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC;CC1OC1(C)C;CO IMPPAT3_PHYID005651 CID_15241411 2,6-Dimethyl-7-octene-2,3,6-triol 2,6-dimethyl-7-octene-2,3,6-triol|2,6-dimethyl-oct-7-ene-2,3,6-triol|2,6-dimethyl-octa-7-ene-2,3,6-triol CID_15241411 CHEBI:171754 MolPort-023-298-938 C=CC(CCC(C(O)(C)C)O)(O)C C=CCCCCCO)C)C))O))))O)C InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3 CNYFGLAROLNGDG-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID005652 CID_5280678 (2E)-2,6-dimethylocta-2,7-diene-1,6-diol 2,6-dimethyl-octa-trans-2,7-diene-1,6-diol|8-hydroxylinalool CID_5280678 CHEBI:15662 SCHEMBL3499478 OC/C(=C/CCC(C=C)(O)C)/C OC/C=C/CCCC=C))O)C)))))/C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ NSMIMJYEKVSYMT-RMKNXTFCSA-N CO;C/C=C(/C)C;C=CC IMPPAT3_PHYID005653 CID_5288149 Seocalcitol 2,6-dimethyl-octa-1,7-diene-3,6-diol|2,6-dimethyl-octa-3,7-diene-2,6-diol|3,7-dimethyl-octa-1,7-dien-3,6-diol CID_5288149 CHEMBL1908376 ZINC000003925433 Q0OZ0D9223 SCHEMBL12028975 MolPort-023-277-025 CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O CCC/C=C/C=C/[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=C\C=C\C[C@@H]O)C[C@@H]C\6=C))O)))))))))))))))))C))))))CC))O InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 LVLLALCJVJNGQQ-SEODYNFXSA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 CO;C/C=C/C=C/C;C=C(C)/C(=C\C=C(/C)C)C IMPPAT3_PHYID005654 CID_15395 1-Hexen-3-one 1-hexen-3-one CID_15395 CHEMBL4092222 ZINC000002039390 QH9D98Z86N SCHEMBL195813 MolPort-000-004-334 CCCC(=O)C=C CCCC=O)C=C InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3 JTHNLKXLWOXOQK-UHFFFAOYSA-N C=CC(C)=O IMPPAT3_PHYID005655 CID_643800 2-Butenoic acid, methyl ester, (Z)- methyl (z)-2-butenoate CID_643800 ZINC000013380319 O53R929OTO SCHEMBL2179903 C/C=C\C(=O)OC C/C=C\C=O)OC InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3- MCVVUJPXSBQTRZ-ARJAWSKDSA-N C/C=C\C(=O)OC IMPPAT3_PHYID005656 CID_13546 Methyl 3-methyl-2-butenoate methyl 3-methyl-2-butenoate|methyl-3-methyl-2-butenoate CID_13546 CHEMBL299017 ZINC000000388580 SCHEMBL273328 MolPort-001-770-057 COC(=O)C=C(C)C COC=O)C=CC)C InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3 FZIBCCGGICGWBP-UHFFFAOYSA-N COC(=O)C=C(C)C IMPPAT3_PHYID005657 CID_19754 Methyl propyl sulfide methyl propyl sulphide|methyl propyl sulfide CID_19754 CHEBI:88383 ZINC000002038334 NXA8RQ27B3 SCHEMBL125186 CCCSC CCCSC InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 ZOASGOXWEHUTKZ-UHFFFAOYSA-N CSC IMPPAT3_PHYID005658 CID_520593 Methyl 2-hydroxy-2-methylbutanoate methyl 2-hydroxy-2-methylbutanoate CID_520593 SCHEMBL1063211 COC(=O)C(CC)(O)C COC=O)CCC))O)C InChI=1S/C6H12O3/c1-4-6(2,8)5(7)9-3/h8H,4H2,1-3H3 FMXYCZVOMYLMKM-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID005659 CID_5364920 2-Penten-1-OL (e)-2-pentenol|2-penten-1-ol|(e)-pent-2-en-1-ol CID_5364920 CHEBI:89943 ZINC000006661425 5173J66S69 SCHEMBL96103 CC/C=C/CO CC/C=C/CO InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+ BTSIZIIPFNVMHF-ONEGZZNKSA-N C/C=C/C;CO IMPPAT3_PHYID005660 CID_7797 Ethyl heptanoate ethyl heptanoate CID_7797 CHEMBL3184220 CHEBI:86618 ZINC000001648312 45R404Y5X8 SCHEMBL1585 MolPort-003-925-940 CCCCCCC(=O)OCC CCCCCCC=O)OCC InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 TVQGDYNRXLTQAP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005661 CID_5364778 Ethyl trans-2-hexenoate ethyl hex-2-enoate|ethyl (e)-hex-2-enoate|ethyl(e)-hex-2-enoate|ethyl (e)-2-hexenoate CID_5364778 ZINC000002384556 OL4EUZ6C13 SCHEMBL755909 MolPort-006-109-345 CCC/C=C/C(=O)OCC CCC/C=C/C=O)OCC InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+ SJRXWMQZUAOMRJ-VOTSOKGWSA-N C/C=C/C(=O)OC IMPPAT3_PHYID005662 CID_520445 Methyl 2-hydroxybutanoate methyl 2-hydroxybutanoate CID_520445 SCHEMBL820790 MolPort-003-908-522 CCC(C(=O)OC)O CCCC=O)OC)))O InChI=1S/C5H10O3/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3 DDMCDMDOHABRHD-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID005663 CID_85522 Methyl (methylthio)acetate methyl methylthioacetate CID_85522 CHEBI:173329 ZINC000004262387 GN58C28ML9 SCHEMBL1780903 MolPort-000-157-313 CSCC(=O)OC CSCC=O)OC InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 HZYCAKGEXXKCDM-UHFFFAOYSA-N CSC;COC(C)=O IMPPAT3_PHYID005664 CID_12284386 Ethyl methylthioacetate ethyl methylthioacetate CID_12284386 ZINC000056956243 SCHEMBL1360454 CCOC(=S)CC CCOC=S)CC InChI=1S/C5H10OS/c1-3-5(7)6-4-2/h3-4H2,1-2H3 XJDQUPFWVIUWNZ-UHFFFAOYSA-N COC(C)=S IMPPAT3_PHYID005665 CID_62572 Ethyl 3-hydroxybutyrate ethyl 3-hydroxybutanoate|ethyl 3-hydroxybutyrate CID_62572 CHEBI:87685 52008C87PV SCHEMBL76382 MolPort-001-759-241 CCOC(=O)CC(O)C CCOC=O)CCO)C InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 OMSUIQOIVADKIM-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID005666 CID_78925 2-(Methylthio)ethanol 2-methylthioethanol CID_78925 CHEMBL277871 CHEBI:63861 ZINC000001577077 5K6TOE95UY SCHEMBL61752 MolPort-001-779-998 CSCCO CSCCO InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 WBBPRCNXBQTYLF-UHFFFAOYSA-N CSC;CO IMPPAT3_PHYID005667 CID_103589 Ethyl 2-hydroxyhexanoate ethyl 2-hydroxy hexanoate|ethyl 2-hydroxyhexanoate CID_103589 SCHEMBL309000 MolPort-001-792-066 CCCCC(C(=O)OCC)O CCCCCC=O)OCC))))O InChI=1S/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3 MRYSSTRVUMCKKB-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID005668 CID_538804 Methyl 3-hydroxypentanoate methyl 3-hydroxypentanoate CID_538804 SCHEMBL322745 CCC(CC(=O)OC)O CCCCC=O)OC))))O InChI=1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3 XHFXKKFVUDJSPJ-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID005669 CID_20219 Allyl octanoate allyl octanoate CID_20219 CHEMBL2229586 CHEBI:172058 ZINC000001665023 17ZH17CKME SCHEMBL126629 CCCCCCCC(=O)OCC=C CCCCCCCC=O)OCC=C InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3 PZGMUSDNQDCNAG-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID005670 CHEMSPIDER_92832 3,5,5-Trimethyl-2-cyclohexanone 3,5,5-trimethyl-2-cyclohexanone O=C1CCC(CC1C)(C)C O=CCCCCC6C)))C)C InChI=1S/C9H16O/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3 JEANOXXXGPLTOI-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID005671 CID_7414 Thiobenzoic acid thiobenzoic acid CID_7414 CHEMBL1955873 ZINC000005226314 GBG5RLO56N SCHEMBL37017 MolPort-001-781-633 SC(=O)c1ccccc1 SC=O)cccccc6 InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) UIJGNTRUPZPVNG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)S IMPPAT3_PHYID005672 CHEMSPIDER_16654 Allyl cyclohexylpropanoate allyl cyclohexylpropanoate C=CCOC(=O)CCC1CCCCC1 C=CCOC=O)CCCCCCCC6 InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 TWXUTZNBHUWMKJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;COC(C)=O IMPPAT3_PHYID005673 CID_10855959 Methyl 4-oxooctanoate methyl 4-oxooctanaoate CID_10855959 SCHEMBL6862564 CCCCC(=O)CCC(=O)OC CCCCC=O)CCC=O)OC InChI=1S/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-7H2,1-2H3 PONRPCIHEGPNCW-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID005674 CID_12429702 Ethyl 5-hydroxyhexanoate ethyl 5-hydroxyhexanoate CID_12429702 SCHEMBL2112334 CCOC(=O)CCCC(O)C CCOC=O)CCCCO)C InChI=1S/C8H16O3/c1-3-11-8(10)6-4-5-7(2)9/h7,9H,3-6H2,1-2H3 YUQVKXFPYUHIIF-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID005675 CID_5356259 Benzyl crotonate benzyl crotonate CID_5356259 ZINC000001684871 KRO4207GE6 SCHEMBL1070423 MolPort-002-494-977 C/C=C/C(=O)OCc1ccccc1 C/C=C/C=O)OCcccccc6 InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+ NCPTYZLUYHXITE-QHHAFSJGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C(=O)OC IMPPAT3_PHYID005676 CID_643801 Methyl palmitoleate methyl palmitoleate|Methyl palmitoleate CID_643801 CHEBI:84156 ZINC000100006508 35695QDB9F SCHEMBL440468 MolPort-003-938-957 CCCCCC/C=C\CCCCCCCC(=O)OC CCCCCC/C=C\CCCCCCCC=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8- IZFGRAGOVZCUFB-HJWRWDBZSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005677 CID_91694960 Geranyl linoleate geranyl linoleate CID_91694960 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCCC/C=C\C/C=C\CCCCCCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C28H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,24H,5-8,11,14-20,22-23,25H2,1-4H3/b10-9-,13-12-,27-24+ SDVRIIKZIMWDSJ-BUWFTCIHSA-N C/C=C\C;COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID005678 CID_5355152 cis-3-Hexenoic acid (z)-3-hexenoic acid|cis-hex-3-enoic acid CID_5355152 CHEBI:49284 ZINC000004538481 86H58C39ZV SCHEMBL1129707 CC/C=C\CC(=O)O CC/C=C\CC=O)O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3- XXHDAWYDNSXJQM-ARJAWSKDSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID005679 CID_26613 3-Hydroxyoctanoic acid 3-hydroxyoctanoic acid CID_26613 CHEBI:37098 8M44B02CSJ SCHEMBL112858 MolPort-003-941-649 CCCCCC(CC(=O)O)O CCCCCCCC=O)O)))O InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) NDPLAKGOSZHTPH-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID005680 CID_5376350 Cryptoflavin cryptoflavin|cryptoflavin.|cryptoflavin CID_5376350 CHEBI:176090 SCHEMBL2837893 OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C)\C)/C)/C)C OCCC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC=CCO5)C)CCCC6C)C)))))))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+ WEJIOGMJJWSQFC-NNAJIMERSA-N C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1 CO;CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C)C;CC=C(C)C;COC IMPPAT3_PHYID005681 CID_6441487 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine phosphatidyl choline CID_6441487 CHEBI:84822 SCHEMBL233018 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] CCCCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))COP=O)OCC[N+]C)C)C)))))[O-] InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 FORFDCPQKJHEBF-VPUSDGANSA-N C/C=C\C;COP(=O)([O-])OC;C[N+](C)(C)C;COC(C)=O;CC(=O)OC IMPPAT3_PHYID005682 CID_6405 2-Methyl-2-butanol 2-methyl-2-butanol|2-methyl-butan-2-ol|2-methylbutan-2-ol CID_6405 CHEMBL44658 CHEBI:132750 ZINC000001481970 69C393R11Z SCHEMBL10721 MolPort-001-783-295 CCC(O)(C)C CCCO)C)C InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 MSXVEPNJUHWQHW-UHFFFAOYSA-N CO IMPPAT3_PHYID005683 CID_101316738 Carindone carindone|carindone(c31-terpenoid)|carindone(c31-terpenoid) CID_101316738 CHEBI:168592 O=C1C2C(=O)C3(OC2C2(C(=C1C)CC(CC2)C(O)(C)C)C)CC1(C)CCC(CC1=C(C3=O)C)C(O)(C)C O=CCC=O)COC5CC=C9C))CCCC6))CO)C)C)))))C))))CCC)CCCCC6=CC%10=O))C))))CO)C)C InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3 SKUVBRVOKSCXDJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3(CC4CCCCC4CC3C)C(C)C12 OC1CC2CCCCC2C2OC3(CC4CCCCC4CC3O)C(O)C12 O=C1C=C2CCCCC2C2OC3(CC4CCCCC4=CC3=O)C(=O)C12 CC(=O)C(C)=C(C)C;CO;CC(=O)C;COC IMPPAT3_PHYID005684 CID_586373 Carinol carinol|carinol CID_586373 CHEBI:172610 COc1cc(ccc1O)CC(C(Cc1ccc(c(c1)OC)O)(CO)O)CO COcccccc6O))))CCCCcccccc6)OC)))O))))))CO))O))CO InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3 INPPVVSEQRZCLJ-UHFFFAOYSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 c1ccc(CCCCc2ccccc2)cc1 cOC;cO;CO IMPPAT3_PHYID005685 CID_11770473 Carissone carisson|carissone|carissone|carisson CID_11770473 ZINC000000402433 O=C1CC[C@]2(C(=C1C)C[C@@H](CC2)C(O)(C)C)C O=CCC[C@]C=C6C))C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3/t11-,15+/m1/s1 ZWSWPQHKDLDIDL-ABAIWWIYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 CC(=O)C(C)=C(C)C;CO IMPPAT3_PHYID005686 CID_192798 Digitalose d-digitalose|D-digitalose CID_192798 CHEBI:10368 ZINC000006036925 6U8DD4P360 SCHEMBL182612 O=C[C@@H]([C@H]([C@H]([C@H](O)C)O)OC)O O=C[C@@H][C@H][C@H][C@H]O)C))O))OC)))O InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1 MPQBLCRFUYGBHE-JRTVQGFMSA-N CC=O;CO;COC IMPPAT3_PHYID005687 CID_8012 1-Butanethiol butanethiol CID_8012 CHEMBL3188256 ZINC000004706588 77OY909F30 SCHEMBL23795 MolPort-001-783-829 CCCCS CCCCS InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 WQAQPCDUOCURKW-UHFFFAOYSA-N CS IMPPAT3_PHYID005688 CID_11980 Ethyl 2-furoate ethyl 2-furoate|ethyl furoate CID_11980 CHEBI:169174 ZINC000000164474 S1H449R92T SCHEMBL859237 MolPort-001-766-685 CCOC(=O)c1ccco1 CCOC=O)cccco5 InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3 NHXSTXWKZVAVOQ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(=O)OC IMPPAT3_PHYID005689 CID_5364631 cis-3-Nonen-1-ol cis-3-nonen-1-ol|(Z)-3-nonenol|Cis-3-nonen-1-ol|(z)-non-3-en-1-ol|cis-3-Nonen-1-ol CID_5364631 ZINC000012358842 W8G7341QJ8 SCHEMBL82915 CCCCC/C=C\CCO CCCCC/C=C\CCO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h6-7,10H,2-5,8-9H2,1H3/b7-6- IFTBJDZSLBRRMC-SREVYHEPSA-N CO;C/C=C\C IMPPAT3_PHYID005690 CID_6997 2-Ethylphenol 2-ethylphenol|ethyl-phenol|2-ethyl phenol CID_6997 CHEMBL321029 CHEBI:34275 ZINC000001706027 355O0P4JU7 SCHEMBL51108 MolPort-001-791-601 CCc1ccccc1O CCcccccc6O InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 IXQGCWUGDFDQMF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID005691 CID_8878 Allyl heptanoate allyl heptanoate CID_8878 CHEMBL2268885 ZINC000001577282 AU4CYG9V68 SCHEMBL20820 MolPort-003-959-945 CCCCCCC(=O)OCC=C CCCCCCC=O)OCC=C InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3 SJWKGDGUQTWDRV-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID005692 CID_8500 4'-Methylacetophenone p-methylacetophenone|p-methyl acetophenone|p-methylacetophenone|p-Methyl acetophenone|p-methylacetophenon|3- or 4-methylacetophenone|4'-Methylacetophenone CID_8500 CHEMBL271871 ZINC000001699969 AX66V0KX3Y SCHEMBL55409 MolPort-019-321-773 Cc1ccc(cc1)C(=O)C Ccccccc6))C=O)C InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 GNKZMNRKLCTJAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID005693 CID_7590 Ethyl phenylacetate ethyl phenylacetate|ethyl phenylacetate|Ethyl phenylacetate|benzene aceticacid,ethyl ester CID_7590 CHEMBL3183476 ZINC000000388060 V6CNZ04D8O SCHEMBL112999 MolPort-001-779-803 CCOC(=O)Cc1ccccc1 CCOC=O)Ccccccc6 InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 DULCUDSUACXJJC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005694 CID_79990 4-Ethyl-1,2-dimethoxybenzene 4-ethylveratrole CID_79990 ZINC000002567866 SCHEMBL31428 MolPort-003-984-810 COc1cc(CC)ccc1OC COcccCC))ccc6OC InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3 NEBQMYHKOREVAL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID005695 CID_15717 Allyl phenylacetate allyl phenylacetate CID_15717 CHEBI:168585 ZINC000001693643 3D2NBC7K7Q SCHEMBL203679 MolPort-003-959-907 C=CCOC(=O)Cc1ccccc1 C=CCOC=O)Ccccccc6 InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2 ZCDYAMJXVAUTIM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;COC(C)=O IMPPAT3_PHYID005696 CID_18698 delta-Nonalactone δ-nonalactone CID_18698 CHEBI:171747 DMB99B4WCF SCHEMBL918003 MolPort-003-960-102 CCCCC1CCCC(=O)O1 CCCCCCCCC=O)O6 InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3 PXRBWNLUQYZAAX-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID005697 CID_31226 3-Phenylpropyl acetate 3-phenyl-propyl-acetate|hydrocinnamyl acetate|phenyl propyl acetate|phenylpropyl acetate|3-phenyipropyi acetate|3-phenylpropylacetate|3-Phenylpropyl acetate CID_31226 CHEBI:81257 ZINC000001597265 AKW166708I SCHEMBL1051 MolPort-001-837-147 CC(=O)OCCCc1ccccc1 CC=O)OCCCcccccc6 InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 JRJGKUTZNBZHNK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID005698 CID_9570127 9-Hydroxyoctadecanoic acid 9-hydroxystearic acid|9-hydroxystearic acid|9-hdyroxystearic acid CID_9570127 CHEMBL1093742 CHEBI:136638 SCHEMBL465907 CCCCCCCCCC(CCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCC=O)O)))))))))O InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) RKHXDCVAPIMDMG-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID005699 CID_73242193 Carissic acid carissic acid|carissic acid CID_73242193 ZINC000169636606 C[C@H]1CC[C@]2([C@@H]([C@@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C1(C)C)O)C(=O)O C[C@H]CC[C@][C@@H][C@@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28+,29+,30-/m0/s1 WCGUUGGRBIKTOS-FNHDDVLZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID005700 CID_91809650 Odorosid B odoroside b|Odoroside B|odoroside b CID_91809650 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19?,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 YBZZSZQZDODUAA-XVTMPWIQSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 C[C@H](OC)OC;COC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID005701 CID_636516 Methyl ursolate methyl ursolate|Methyl ursolate|methylursolate CID_636516 CHEMBL260673 ZINC000013558214 SCHEMBL3917132 COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C COC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 YCBSMEKEDOHEQI-QHQGJMPNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID005702 CID_21636339 Odoroside G odoroside g|Odoroside G CID_21636339 ZINC000255214427 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42+/m1/s1 GZVMBXDQUQRICT-JKEKZMEISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID005703 CID_68490 2-Hydroxyacetophenone 2-hydro-acetophenone|2-hydroxyacetophenone CID_68490 CHEBI:28341 ZINC000006116374 DQ1N9R01IA SCHEMBL44898 MolPort-001-792-352 OCC(=O)c1ccccc1 OCC=O)cccccc6 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 ZWVHTXAYIKBMEE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC(C)=O IMPPAT3_PHYID005704 CID_5283368 9-Tetradecenal 9-tetradecenal CID_5283368 ZINC000001850393 SCHEMBL4825159 CCCC/C=C/CCCCCCCC=O CCCC/C=C/CCCCCCCC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+ ANJAOCICJSRZSR-AATRIKPKSA-N C/C=C/C;CC=O IMPPAT3_PHYID005705 CID_158859 Pentadeca-2,4-dienal pentadecadienal CID_158859 SCHEMBL2570291 CCCCCCCCCCC=CC=CC=O CCCCCCCCCCC=CC=CC=O InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h11-15H,2-10H2,1H3 WJGSBYJVUWVJLB-UHFFFAOYSA-N CC=CC=CC=O IMPPAT3_PHYID005706 CID_164879 Carabrone carabron|carabrone CID_164879 CHEMBL3315226 ZINC000001561231 MolPort-001-742-430 CC(=O)CC[C@H]1[C@H]2[C@]1(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 CC=O)CC[C@H][C@H][C@]3C)C[C@@H][C@H]C6)C=C)C=O)O5 InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1 AGIQIKMGJVLKMA-NLRWUALESA-N CC1CC2CC3CC3CC2C1C CC1C(O)OC2CC3CC3CC21 C=C1C(=O)OC2CC3CC3CC12 CC(C)=O;C=C1CCOC1=O IMPPAT3_PHYID005707 CID_10015663 Carpesiolin carpesiolin CID_10015663 CHEMBL1644106 CHEBI:69339 ZINC000028017922 SCHEMBL23601537 C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C C=CC=O)O[C@@H][C@@H]5[C@H]O)[C@]C)C=O)CC[C@H]5[C@@H]C%10)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 IOUNDPHKKPZPKB-GSNHZRAGSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3CCC(=O)C3CC12 C=C1CCOC1=O;CO;CC(=O)C IMPPAT3_PHYID005708 CID_442254 Granilin granilin|Granilin CID_442254 CHEBI:5536 O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C O[C@H]C[C@@H]O)[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1 ZEIYNPAINVEWGP-NQHOMTGGSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID005709 CID_435723 11(13)-Dehydroivaxillin 11(13)-dehydro-eriolin|11(13)-dehydroivaxillin CID_435723 MolPort-047-145-370 O=C1OC2C(C1=C)CC1OC1(C)CCC1C(C2)(C)O1 O=COCCC5=C))CCOC3C)CCCCC%11)C)O3 InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3 SSZZFAJCDFWCJW-UHFFFAOYSA-N CC1CC2CC3CC3CCC3CC3CC2C1C CC1C(O)OC2CC3OC3CCC3OC3CC21 C=C1C(=O)OC2CC3OC3CCC3OC3CC12 C=C1CCOC1=O;CC1OC1(C)C IMPPAT3_PHYID005710 CID_133556403 (3aS,4aR,5R,5aS,6aS)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one carabrol CID_133556403 CC(CC[C@@H]1[C@@H]2[C@@]1(C)C[C@H]1[C@@H](C2)C(=C)C(=O)O1)O CCCC[C@@H][C@@H][C@@]3C)C[C@H][C@@H]C6)C=C)C=O)O5)))))))))))O InChI=1S/C15H22O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h8,10-13,16H,2,4-7H2,1,3H3/t8?,10-,11+,12+,13-,15-/m0/s1 MTIXBBDFRVGBOQ-GNKGPDPNSA-N CC1CC2CC3CC3CC2C1C CC1C(O)OC2CC3CC3CC21 C=C1C(=O)OC2CC3CC3CC12 C=C1CCOC1=O;CO IMPPAT3_PHYID005711 CHEMSPIDER_10196061 Ivaxillin Ivaxillin O=C1O[C@@H]2[C@@H]([C@@H]1C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@](C2)(C)O1 O=CO[C@@H][C@@H][C@@H]5C))C[C@H]O[C@]3C)CC[C@@H][C@]C%11)C)O3 InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12+,14+,15+/m0/s1 NEDIZKCLFIUESJ-JJMCVCEQSA-N CC1CC2CC3CC3CCC3CC3CC2C1 OC1CC2CC3OC3CCC3OC3CC2O1 O=C1CC2CC3OC3CCC3OC3CC2O1 COC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID005712 CID_13992470 Isoivaxillin isoivaxillin|Isoivaxillin CID_13992470 O=C1O[C@@H]2[C@@H]([C@H]1C)C[C@H]1O[C@]1(C)CC[C@H]1[C@](C2)(C)O1 O=CO[C@@H][C@@H][C@H]5C))C[C@H]O[C@]3C)CC[C@H][C@]C%11)C)O3 InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14-,15-/m1/s1 NEDIZKCLFIUESJ-OLTWEKASSA-N CC1CC2CC3CC3CCC3CC3CC2C1 OC1CC2CC3OC3CCC3OC3CC2O1 O=C1CC2CC3OC3CCC3OC3CC2O1 COC(=O)C;C[C@H]1O[C@]1(C)C;C[C@@H]1O[C@]1(C)C IMPPAT3_PHYID005713 CID_13992469 11(13)-Dihydrotelekin 11(13)-dihydrotelekin CID_13992469 ZINC000238777886 C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@@]1(O)C(=C)CCC[C@@]1(C2)C C[C@@H]C=O)O[C@H][C@@H]5C[C@@]O)C=C)CCC[C@@]6C%10)C InChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h10-12,17H,1,4-8H2,2-3H3/t10-,11+,12+,14+,15+/m0/s1 BQRXDZGXKGXLFH-PGKPSXLWSA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2CC3OC(=O)CC3CC12 COC(=O)C;CO;C=C(C)C IMPPAT3_PHYID005714 CID_257273 (3aS,4aR,7R,8aS,9aS)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one ivalin CID_257273 CHEMBL1974789 ZINC000004900008 O[C@@H]1CC(=C)[C@@H]2[C@](C1)(C)C[C@H]1[C@@H](C2)C(=C)C(=O)O1 O[C@@H]CC=C)[C@@H][C@]C6)C)C[C@H][C@@H]C6)C=C)C=O)O5 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1 OVIILQQKQPCQTF-JYKNGBAOSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID005715 CID_102286643 alpha-Bisabololbeta-D-fucopyranoside alpha-bisabolol-beta-d-fucopyranoside|α-bisabolol-β-d-fucopyranoside CID_102286643 CC(=CCCC([C@@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C CC=CCCC[C@@H]CCC=CC6))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))C)))))C InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16+,17+,18+,19-,20+,21?/m1/s1 QZHVNXNQIQXHJI-VTMLMSCISA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 C1=CCC(COC2CCCCO2)CC1 CC=C(C)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID005716 CID_5322095 Trilinolein linolein|trilinolein|Trilinolein|tri-linolein CID_5322095 CHEMBL3343985 CHEBI:75844 ZINC000085545162 V5LJ52OGS7 SCHEMBL114944 MolPort-003-939-718 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCC/C=C\C/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\C/C=C\CCCCC))))))))))))))))))))COC=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- HBOQXIRUPVQLKX-BBWANDEASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005717 CID_9544106 1,2-Dilinoleoyl-3-palmitin palmito-dilinolein CID_9544106 2Y321C08RH SCHEMBL2734350 MolPort-035-882-207 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC CCCCC/C=C\C/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))COC=O)CCCCCCCCCCCCCCC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26- LXAWUIOWWNQCQA-YBQWMRSQSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005718 CID_9544252 1,2-Dioleoyl-3-linoleoyl-rac-glycerol dioleolinolein CID_9544252 9790LE118Y SCHEMBL2733891 MolPort-003-846-940 CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\C/C=C\CCCCC))))))))))))))))))))COC=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27- JTMWOTXEVWLTTO-KTKRTRQNSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005719 CID_9544291 1,2-Dilinoleoyl-3-oleoyl-rac-glycerol oleo-dilinolein|oleodilinolein CID_9544291 CKD0SUX495 SCHEMBL2631388 MolPort-046-689-585 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))COC=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27- VVEBTVMJPTZDHO-WECKWCTPSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005720 CID_11968069 (2R,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R, carthamin|safflower yellow CID_11968069 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@]1(O)C(=O)C(=C(/C(=C(\C=C\c2ccc(cc2)O)/O)/C1=O)O)/C=C\1/C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)[C@@](C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@]O)C=O)C=C/C=C\C=C\cccccc6))O)))))))/O))/C6=O)))O))/C=C/C=CC=O)/C=C/cccccc6))O))))))))C=O)[C@@]C/6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1 UZPQVEVQJJKELH-HDOBETQRSA-N CC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C(C2CCCCC2)C1C OC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C(C2CCCCO2)C1O O=C(C=Cc1ccccc1)C1=CC(=CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C(C2CCCCO2)C1=O CO;COC;c/C=C/C(=O)C1=C(O)/C(=C/C2=C(O)/C(=C(O)\C=C\c)C(=O)CC2=O)C(=O)CC1=O;cO IMPPAT3_PHYID005721 CID_5281241 Carthamone carthamone|carthamone CID_5281241 OC[C@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=CC(=O)C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=CC=O)/C=C/cccccc6))O))))))))C=CC=O)C6=O))))O)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1 YQNGUUQYDSHYMO-MVAXXSNXSA-N CC1CCC(C(C)CCC2CCCCC2)C(CC2CCCCC2)C1C OC1CCC(C(O)CCC2CCCCC2)C(OC2CCCCO2)C1O O=C1C=CC(C(=O)C=Cc2ccccc2)=C(OC2CCCCO2)C1=O CO;c/C=C/C(=O)C1=C(O[C@@H](C)OC)C(=O)C(=O)C=C1O;cO IMPPAT3_PHYID005722 CID_46173973 Neocarthamin neocarthamin|Neocarthamin CID_46173973 CHEBI:81267 ZINC000056874725 OC[C@H]1O[C@@H](Oc2c3C(=O)C[C@H](Oc3cc(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccC=O)C[C@H]Oc6ccc%10O))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 UBFTZAGDGOMJQE-SACPXRHSSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cC(=O)C;cOC;cO IMPPAT3_PHYID005723 CID_5352710 (Z,Z,Z)-Heptadeca-1,8,11,14-tetraene (z,z,z) 1,8,11,14-heptadecatetraene|(z,z,z) 1,8,11,14-heptadecatetraene|(z,z,z)1,8,11,14-heptadecatetraene CID_5352710 CHEBI:81167 ZINC000056874651 C=CCCCCC/C=C\C/C=C\C/C=C\CC C=CCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15- JXRNMQDTJAQLAQ-UTZXOHNXSA-N C=CC;C/C=C\C IMPPAT3_PHYID005724 CID_5969616 Moschamine n-feruloyl serotonin|n-feruloylserotonin CID_5969616 CHEMBL564482 CHEBI:85158 ZINC000001587150 2PP8322487 SCHEMBL1809357 MolPort-039-338-449 COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2cc(O)cc3)ccc1O COccc/C=C/C=O)NCCcc[nH]cc5ccO)cc6)))))))))))))))ccc6O InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ WGHKJYWENWLOMY-XVNBXDOJSA-N CC(CCCC1CCC2CCCCC21)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 cOC;c/C=C/C(=O)NC;c[nH]c;cO IMPPAT3_PHYID005725 CID_131751452 Safflor Yellow B safflor yellow b CID_131751452 OCC(C(C(C(C(C1=C(O)/C(=C(\C=C\c2ccc(cc2)O)/O)/C(=O)C(C1=O)(O)C1OC(CO)C(C(C1O)O)O)C1=C(O)/C(=C(\C=C/c2ccc(cc2)O)/O)/C(=O)C(C1=O)(O)C1OC(CO)C(C(C1O)O)O)O)O)O)O OCCCCCCC=CO)/C=C\C=C\cccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O))))))))))C=CO)/C=C\C=C/cccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O)))))))))))O))O))O))O InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-67,72-73H,13-15H2/b11-5-,12-6+,25-20-,26-21- STJDRLLBELOEQZ-IFBMSHHFSA-N CC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C1C1CCCCC1 OC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C1C1CCCCO1 O=C1C(=CC=Cc2ccccc2)C=C(CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C1C1CCCCO1 CO;c/C=C/C(O)=C1/C(=O)CC(=O)C(C)=C1O;cO;COC;c/C=C\C(O)=C1\C(=O)CC(=O)C(C)=C1O IMPPAT3_PHYID005726 CID_80922 3,4,5-Trimethoxytoluene 1,2,3-trimethoxy-5-methylbenzene|3,4,5-trimethoxytoluene CID_80922 CHEMBL156710 CHEBI:81354 ZINC000000391984 SCHEMBL171116 MolPort-001-758-027 COc1c(OC)cc(cc1OC)C COccOC))cccc6OC))))C InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 KCIZTNZGSBSSRM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID005727 CID_101664409 Dotriacontane-6,8-diol (6r*,8s*)-6,8-dotriacontanediol|dotriacontane-6,8-diol CID_101664409 CCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C32H66O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-6-4-2/h31-34H,3-30H2,1-2H3 WTYSXXNRDGTOIT-UHFFFAOYSA-N CO IMPPAT3_PHYID005728 CID_6443665 Hydroxysafflor Yellow A hydroxysafflor yellow a|safflomin a|safflomin a|hydroxysafflor yellow a CID_6443665 SCHEMBL21315816 MolPort-039-052-304 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(O)/C(=C(/C=C/c2ccc(cc2)O)\O)/C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))C=CO)/C=C/C=C/cccccc6))O)))))))\O))/C=O)CC6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 IAVUBSCVWHLRGE-UXEKTNMQSA-N CC1C(CCCC2CCCCC2)CC(C2CCCCC2)C(C)C1C1CCCCC1 OC1C(CCCC2CCCCC2)CC(C2CCCCO2)C(O)C1C1CCCCO1 O=C1C(=CC=Cc2ccccc2)C=C(C2CCCCO2)C(=O)C1C1CCCCO1 CO;COC;c/C=C/C(O)=C1\C(=O)CC(=O)C(C)=C1O;cO IMPPAT3_PHYID005729 CID_130335 Nonacosane-6,8-diol nonacosane-6,8-diol|Nonacosane-6,8-diol CID_130335 CHEMBL336634 CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3 DAGYDJHSDMRWJX-UHFFFAOYSA-N CO IMPPAT3_PHYID005730 CID_73082401 Octacosane-6,8-diol octacosane-6,8-diol CID_73082401 CCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C28H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h27-30H,3-26H2,1-2H3 YLQMTWQFHUFYEG-UHFFFAOYSA-N CO IMPPAT3_PHYID005731 CID_85095318 Pentacosane-6,8-diol pentacosane-6,8-diol|Pentacosane-6,8-diol CID_85095318 CCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C25H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24-27H,3-23H2,1-2H3 HGYIREHUWCLKJM-UHFFFAOYSA-N CO IMPPAT3_PHYID005732 CID_101616857 Safflamin C safflamin c|safflomin c|Safflomin C CID_101616857 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1(O)C(=O)C(=C(/C=C/c2ccc(cc2)O)O)C(=C(C1=O)C(c1ccc(cc1)O)CC(=O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))CO)C=O)C=C/C=C/cccccc6))O)))))))O))C=CC6=O))Ccccccc6))O)))))CC=O)O)))))O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18?/t17?,19-,23-,25+,26-,29-,30?/m1/s1 UCXUCVMTWJPTSS-KGDKVMLCSA-N CC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(C)C1C1CCCCC1 OC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(O)C1C1CCCCO1 O=C1C(=CC=Cc2ccccc2)C=C(Cc2ccccc2)C(=O)C1C1CCCCO1 CO;COC;c/C=C/C(O)=C1C(=O)CC(=O)C(C)=C1O;cO;CC(=O)O IMPPAT3_PHYID005733 CAS_85532-77-0 Safflor yellow a Safflor yellow A|safflor yellow a OCC1OC2C(C(C1O)O)OC1=C2C(=O)C(=C(C1(O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)/C=C/c1ccc(cc1)O OCCOCCCC6O))O))OC=C5C=O)C=CC6O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))C=O)/C=C/cccccc6))O InChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26+,27?/m1/s1 OLTYHTFFNVRCGW-BRESOZKGSA-N CC(CCC1CCCCC1)C1CC(CC2CCCCC2)C2CC3CCCCC3C2C1C OC(CCC1CCCCC1)C1CC(OC2CCCCO2)C2OC3CCCOC3C2C1O O=C(C=Cc1ccccc1)C1=CC(OC2CCCCO2)C2=C(C1=O)C1OCCCC1O2 CO;COC;c/C=C/C(=O)C1=C(O)C(O)(O[C@@H](C)OC)C2=C(CCO2)C1=O;cO IMPPAT3_PHYID005734 CID_85148698 (6R*,8S*)-6,8-Tetratriacontanediol tetratriacontane-6,8-diol CID_85148698 CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C34H70O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34(36)32-33(35)30-28-6-4-2/h33-36H,3-32H2,1-2H3 QRVPXJSEKKWYDP-UHFFFAOYSA-N CO IMPPAT3_PHYID005735 CID_129636912 Tinctormine tinctormine CID_129636912 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)C1(O)C(=CC(=O)/C(=C(/C=C/c2ccc(cc2)O)\O)/C1=O)/C(=C\1/NC(C(C1O)O)CO)/O OCCO[C@H]C[C@H][C@@H]6O))O))O))CO)C=CC=O)/C=C/C=C/cccccc6))O)))))))\O))/C6=O)))))/C=C/NCCC/5O))O))CO)))))/O InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3+,17-14+,19-18-/t13?,16?,20?,21-,22?,23+,24?,26-,27?/m1/s1 RFTUGGXQTAABKW-HMIXXXNSSA-N CC1CC(CC2CCCC2)C(C2CCCCC2)C(C)C1CCCC1CCCCC1 OC1CC(CC2CCCN2)C(C2CCCCO2)C(O)C1CCCC1CCCCC1 O=C1C=C(C=C2CCCN2)C(C2CCCCO2)C(=O)C1=CC=Cc1ccccc1 CO;COC;c/C=C/C(O)=C1/C(=O)C=C(/C(O)=C(\C)NC)CC1=O;cO IMPPAT3_PHYID005736 CID_85096450 Triacontane-6,8-diol triacontane-6,8-diol CID_85096450 CCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C30H62O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-6-4-2/h29-32H,3-28H2,1-2H3 QJKICUPQKNEBFJ-UHFFFAOYSA-N CO IMPPAT3_PHYID005737 CID_73074749 Tricosane-6,8-diol tricosane-6,8-diol CID_73074749 CCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C23H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22-25H,3-21H2,1-2H3 UTABNNBRPUDDNU-UHFFFAOYSA-N CO IMPPAT3_PHYID005738 CID_85104056 Tritriacontane-6,8-diol tritriacontane-6,8-diol CID_85104056 CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3 KEXVEKKEEPRUMX-UHFFFAOYSA-N CO IMPPAT3_PHYID005739 CID_5458878 Nb-p-Coumaroyltryptamine n-feruloyltryptamine CID_5458878 CHEMBL488849 CHEBI:174932 ZINC000014824027 SCHEMBL798186 MolPort-037-379-375 O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1cccc2 O=C/C=C/cccccc6))O)))))))NCCcc[nH]cc5cccc6 InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+ CDMGLLBADMBULG-JXMROGBWSA-N CC(CCCC1CCC2CCCCC21)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 c/C=C/C(=O)NC;cO;c[nH]c IMPPAT3_PHYID005740 CID_11725426 Serotobenine serotobenine|serotobenine (indole alkaloid) CID_11725426 ZINC000014696265 COc1cc(ccc1O)[C@H]1Oc2c3[C@@H]1C(=O)NCCc1c3c(cc2)[nH]c1 COcccccc6O))))[C@H]Occ[C@@H]5C=O)NCCcc8ccc%12))[nH]c5 InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24)/t18-,19+/m0/s1 GEJUXZYANAYHRZ-RBUKOAKNSA-N CC1CCCC2CCC3CCC4CC(C5CCCCC5)C1C4C23 OC1NCCC2CNC3CCC4OC(C5CCCCC5)C1C4C23 O=C1NCCc2c[nH]c3ccc4c(c23)C1C(c1ccccc1)O4 cOC;cO;CNC(=O)C;c[nH]c IMPPAT3_PHYID005741 CID_3461265 Cartorimine cartorimine CID_3461265 CHEBI:174760 OCC12C=CC(=O)C(O1)C(C2c1ccc(cc1)O)C(=O)O OCCC=CC=O)CO6)CC7cccccc6))O))))))C=O)O InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20) IJGLRFRYPAUECC-UHFFFAOYSA-N CC1CCC2CC1CC2C1CCCCC1 OC1CCC2OC1CC2C1CCCCC1 O=C1C=CC2OC1CC2c1ccccc1 CO;CC=CC(=O)C;COC;cO;CC(=O)O IMPPAT3_PHYID005742 CID_3080632 Stigmast-7-enol 7-stigmasterol|delta (7)-stigmasterol CID_3080632 SCHEMBL4625070 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22?,23+,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-CIOZMNKUSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID005743 CID_6440260 Tetracosenoic acid tetracosenoic acid CID_6440260 CHEMBL4292310 SCHEMBL258278 CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCCCCCCCCC/C=C/C=O)O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h22-23H,2-21H2,1H3,(H,25,26)/b23-22+ ULNRTPCFRBIMKL-GHVJWSGMSA-N C/C=C/C(=O)O IMPPAT3_PHYID005744 CID_5352702 1,3(E),5(Z),11(E)-Tridecatetraen-7,9-diyne (e,z,e)-1,3,5,11-tridecatetraene-7,9-diyne|(3e,5z,11e)-1,3,5,11-tridecatetraene-7,9-diyne|(3e,5z,11e) trideca-1,3,5,11-tetraene-7,9-diyne CID_5352702 ZINC000095919121 C/C=C/C#CC#C/C=C\C=C\C=C C/C=C/C#CC#C/C=C\C=C\C=C InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4+,7-5+,11-9- ASVIELUINMCNMW-HZBLWPETSA-N C=C/C=C/C=C\C#CC#C/C=C/C IMPPAT3_PHYID005745 CID_5352706 1,3,11-Tridecatriene-5,7,9-triyne, (Z,E)- (3z,11z) trideca-1,3,11-triene-5,7,9-triyne|3-cis,11-trans and 3-trans,11-trans-trideca-1,3,11-triene-5,7-2-triyne CID_5352706 C=C/C=C\C#CC#CC#C/C=C/C C=C/C=C\C#CC#CC#C/C=C/C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5- KAGUESUDHDXNCN-GUBXDBFYSA-N C=C/C=C\C#CC#CC#C/C=C/C IMPPAT3_PHYID005746 CID_102242608 Cellobioside cellobioside CID_102242608 OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1C[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC))[C@@H][C@H][C@@H]6C[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C14H26O10/c1-22-14-13(21)9(17)5(7(3-15)24-14)2-6-10(18)12(20)11(19)8(4-16)23-6/h5-21H,2-4H2,1H3/t5-,6+,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1 DVUBRIJBGLANPZ-VOMQWEQLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCOC2)OC1 C1CCC(CC2CCCOC2)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID005747 CID_5458879 N-Coumaroyl serotonin n-p-coumaroyl serotonin CID_5458879 CHEMBL1760547 CHEBI:175113 ZINC000001587152 IUC27Q8ACH SCHEMBL471921 MolPort-003-846-030 O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1cc(O)cc2 O=C/C=C/cccccc6))O)))))))NCCcc[nH]cc5ccO)cc6 InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ WLZPAFGVOWCVMG-FPYGCLRLSA-N CC(CCCC1CCC2CCCCC21)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 c/C=C/C(=O)NC;cO;c[nH]c IMPPAT3_PHYID005748 CID_5281147 Dehydrosafynol (e)-11-tridecene-3,5,7,9-tetrayne-1,2-diol CID_5281147 CHEBI:4370 C/C=C/C#CC#CC#CC#C[C@H](CO)O C/C=C/C#CC#CC#CC#C[C@H]CO))O InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 CZFQZIRMRQWYEB-YWVDXFKGSA-N C/C=C/C#CC#CC#CC#CC;CO IMPPAT3_PHYID005749 CID_5362616 2-Heptenal, (Z)- (z)-2-heptenal|(z)-2-heptenai|2-heptenal, (z) CID_5362616 ZINC000013544962 SCHEMBL14369435 CCCC/C=C\C=O CCCC/C=C\C=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5- NDFKTBCGKNOHPJ-WAYWQWQTSA-N C/C=C\C=O IMPPAT3_PHYID005750 CID_5319559 1,8,11,14-Heptadecatetraene aplotaxene|aplotaxene|aplotaxene|1,8,11,14-heptadecatetraene CID_5319559 ZINC000085487736 SCHEMBL1293125 C=CCCCCC/C=C/C/C=C/C/C=C/CC C=CCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+ JXRNMQDTJAQLAQ-LIFWOIOZSA-N C=CC;C/C=C/C IMPPAT3_PHYID005751 CID_10073357 (6R,8S)-hentriacontane-6,8-diol (6r*,8s*)-6,8-hentriacontanediol CID_10073357 ZINC000085831299 CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCC[C@@H]C[C@@H]CCCCC)))))O)))O InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3/t30-,31+/m1/s1 QNOXEINYPHZJBN-JSOSNVBQSA-N CO IMPPAT3_PHYID005752 CID_10387002 Heptacosane-6,8-diol (6r*,8s*)-6,8-heptacosanediol CID_10387002 CHEMBL131679 CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O)))O InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3 VOOVQMDKNDAOJU-UHFFFAOYSA-N CO IMPPAT3_PHYID005753 CID_5352699 (Z)-1,3-Tridecadiene-5,7,9,11-tetrayne (z)-1,3-tridecadiene-5,7,9,11-tetrayne CID_5352699 C=C/C=C/C#CC#CC#CC#CC C=C/C=C/C#CC#CC#CC#CC InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H,1H2,2H3/b7-5+ PXQLZFYDZKYLPY-FNORWQNLSA-N C=C/C=C/C#CC#CC#CC#CC IMPPAT3_PHYID005754 CID_528753 Deca-4,6-diyn-1-yl 3-methylbutanoate 4,6-decadiyn-1-ol-isovalerate|4,6-decadiyn-1-ol-isovalerate CID_528753 CHEBI:168311 ZINC000013433525 CCCC#CC#CCCCOC(=O)CC(C)C CCCC#CC#CCCCOC=O)CCC)C InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 NVMLEKVHEUTCIU-UHFFFAOYSA-N CC#CC#CC;COC(C)=O IMPPAT3_PHYID005755 CID_10237057 Kinobeon A kinobeon a CID_10237057 CHEBI:175575 ZINC000085990397 COC1=C/C(=C/C=C/C=C/2\C=C(OC)C(=O)C(=C2)OC)/C=C(C1=O)OC COC=C/C=C/C=C/C=C\C=COC))C=O)C=C\6)OC)))))))))))/C=CC6=O))OC InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+ KQTQOJWCKLPTGL-AATRIKPKSA-N CC1CCC(CCCCC2CCC(C)CC2)CC1 OC1CCC(CCCCC2CCC(O)CC2)CC1 O=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1 COC1=CC(=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O IMPPAT3_PHYID005756 CID_6442707 (2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol safynol CID_6442707 ZINC000005132725 C/C=C/C#CC#CC#C/C=C/[C@H](CO)O C/C=C/C#CC#CC#C/C=C/[C@H]CO))O InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1 GVCJUCQUVWZELI-DXFRQSKKSA-N C/C=C/C#CC#CC#C/C=C/C;CO IMPPAT3_PHYID005757 CID_14546897 2,3-Dibenzylbutyrolactone 2,3-dibenzylbutyrolactone CID_14546897 SCHEMBL4364928 O=C1OCC(C1Cc1ccccc1)Cc1ccccc1 O=COCCC5Ccccccc6))))))))Ccccccc6 InChI=1S/C18H18O2/c19-18-17(12-15-9-5-2-6-10-15)16(13-20-18)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2 QELUJSMWHDHUTE-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 COC(=O)C IMPPAT3_PHYID005758 CID_12303924 Corbisterol δ7-stigmasterol CID_12303924 CHEBI:166889 37VY8G1D5A SCHEMBL18340677 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 OQMZNAMGEHIHNN-ZIJHXTSPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 C/C=C/C;CC1=CC=C(C)CC1;CO IMPPAT3_PHYID005759 CHEMSPIDER_10142650 Quercetin-3,7-diglucoside Quercetin-3,7-diglucoside OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O OC[C@@H]O[C@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O)))))))))))))[C@H][C@H][C@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15+,17-,18+,20-,21+,22-,23+,26-,27-/m0/s1 BNSCASRSSGJHQH-DLYJTTMZSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@H](C)OC;cO;coc;c=O;cO[C@@H](C)OC IMPPAT3_PHYID005760 CID_5281697 Scutellarein scutellarein|scutellarein(5,6,7,4'-tetrahydroxyflavone)|scutellarein (4',5,6,7-tetrahydroxyflavone) CID_5281697 CHEMBL55415 CHEBI:9062 ZINC000005842416 P460GTI853 SCHEMBL142093 MolPort-003-724-680 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O Occcccc6))ccc=O)cco6)cccc6O))O))O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H JVXZRQGOGOXCEC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID005761 CID_6427888 beta-Fenchene beta fenchene|fenchene CID_6427888 C[C@@]12C=C[C@@H](C1)C(C2)(C)C C[C@@]C=C[C@@H]C5)CC6)C)C InChI=1S/C10H16/c1-9(2)7-10(3)5-4-8(9)6-10/h4-5,8H,6-7H2,1-3H3/t8-,10+/m0/s1 FUIDRYCKEXJNOK-WCBMZHEXSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 CC=CC IMPPAT3_PHYID005762 CID_30248 Dihydrocarvyl acetate dihydrocarvyl acetate|l-dihydrocarveol|dihydrocarvyl acetate|dihydrocarvyl acetate|dihydocarvyl acetate|dihydrocarveol acetate|Dihydrocarvyl acetate CID_30248 CHEMBL1730107 CHEBI:172055 SCHEMBL29674 MolPort-003-927-484 CC(=O)OC1CC(CCC1C)C(=C)C CC=O)OCCCCCC6C))))C=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3 TUSIZTVSUSBSQI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O;C=C(C)C IMPPAT3_PHYID005763 CID_443167 (+)-Isodihydrocarvone (z)-dihydrocarvone|(z )-dihydrocarvone***** CID_443167 CHEBI:166 ZINC000000967813 2L4HMW8YQM SCHEMBL2563912 CC(=C)[C@@H]1CC[C@@H](C(=O)C1)C CC=C)[C@@H]CC[C@@H]C=O)C6))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 AZOCECCLWFDTAP-DTWKUNHWSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;C=C(C)C IMPPAT3_PHYID005764 CID_73918 Cyclodecanone cyclodecanone|c10h180|c10h18o CID_73918 ZINC000001575724 3N73MQZ9ZJ SCHEMBL1667004 MolPort-001-762-108 O=C1CCCCCCCCC1 O=CCCCCCCCCC%10 InChI=1S/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-9H2 SXOZDDAFVJANJP-UHFFFAOYSA-N CC1CCCCCCCCC1 OC1CCCCCCCCC1 O=C1CCCCCCCCC1 CC(=O)C IMPPAT3_PHYID005765 CID_138048 3-(Benzyloxy)phenol 3-benzyloxyphenol CID_138048 ZINC000000330715 SCHEMBL384725 MolPort-001-792-557 Oc1cccc(c1)OCc1ccccc1 Occcccc6)OCcccccc6 InChI=1S/C13H12O2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,14H,10H2 FOTVZLOJAIEAOY-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCC2)CC1 c1ccc(COc2ccccc2)cc1 cO;cOC IMPPAT3_PHYID005766 CID_68140 1-Methylene-4-(1-methylvinyl)cyclohexane p-mentha-1(7), 8 diene|p-mentha-1(7),8-diene|p-mentha-1(7)8-diene|p-mentha-1,7(8)-diene (= pseudolimonene)|p-mentha-1 (7),8-diene|p-mentha-1,7(8)-diene (=pseudolimonene)|p-mentha-1,7(8)-diene(=pseudolimonene)|pseudolimonene|psi-limonene CID_68140 SCHEMBL8962209 C=C1CCC(CC1)C(=C)C C=CCCCCC6))C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h10H,1,3-7H2,2H3 GOQRXDTWKVYHJH-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C IMPPAT3_PHYID005767 CID_68749986 Terpinen-4-ol acetate Terpinen-4-ol acetate|terpinene-4-ol acetate CID_68749986 SCHEMBL3700863 CC(=O)OC1C(C(=C2CC1C2(C)C)C)C1(CC2CC(=C1C)C2(C)C)C1CC2CC(=C1C)C2(C)C CC=O)OCCC=CCC6C4C)C)))))C))CCCCC=C6C))C4C)C))))))CCCCC=C6C))C4C)C InChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3 BRGJFCICCOEPPB-UHFFFAOYSA-N C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2 C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2 C1=C2CC(C2)CC1C1(C2C=C3CC(C3)C2)C=C2CC(C2)C1 COC(C)=O;CC(=C(C)C)C;CC(C)=C(C)C IMPPAT3_PHYID005768 CID_636818 (2R)-2-Methoxy-2-(4-hydroxyphenyl)ethanol 2-methoxy-2-4-hydroxyphenylethanol CID_636818 CO[C@H](c1ccc(cc1)O)CO CO[C@H]cccccc6))O)))))CO InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m0/s1 UHDDGONMYAQWBV-VIFPVBQESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;CO;cO IMPPAT3_PHYID005769 CID_86072622 Junipediol A junipediol a CID_86072622 ZINC000015112882 OCC(c1ccc(c(c1)OC)O)CO OCCcccccc6)OC)))O)))))CO InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3 UIDMTMWJXFPCFC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC;cO IMPPAT3_PHYID005770 CID_445724 L-Fucitol l-fucitol|fucitol CID_445724 ZINC000002575033 961570X3WO SCHEMBL1017001 MolPort-046-424-804 OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O OC[C@H][C@@H][C@@H][C@@H]O)C))O))O))O InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1 SKCKOFZKJLZSFA-KCDKBNATSA-N CO IMPPAT3_PHYID005771 CID_605390 5,7,8-Trimethyl-3,4-dihydrochromen-2-one 5,7,8-trimethyl-dihydrocoumarin CID_605390 SCHEMBL14026631 O=C1CCc2c(O1)c(C)c(cc2C)C O=CCCccO6)cC)ccc6C)))C InChI=1S/C12H14O2/c1-7-6-8(2)10-4-5-11(13)14-12(10)9(7)3/h6H,4-5H2,1-3H3 XJLGYANYHVVCHT-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=C1CCc2ccccc2O1 cOC(=O)C IMPPAT3_PHYID005772 CID_16997 5-Ethyl-2(5H)-furanone 5-ethyl-2(5h)-furanone CID_16997 285X4S123E SCHEMBL981332 MolPort-006-114-287 CCC1OC(=O)C=C1 CCCOC=O)C=C5 InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3 GOUILHYTHSOMQJ-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 O=C1C=CCO1 IMPPAT3_PHYID005773 CID_517974 p-Menth-2-ene p-menth-2-ene CID_517974 2JPC122KT4 SCHEMBL2110190 CC1CCC(C=C1)C(C)C CCCCCC=C6))CC)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3 WHNGPXQYYRWQAS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC IMPPAT3_PHYID005774 CID_14299 Cyclohexane, 1-methyl-4-(1-methylethenyl)-, cis- cis-p-menth-8-ene CID_14299 SCHEMBL774116 CC1CCC(CC1)C(=C)C CCCCCCC6))C=C)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3 WPMKLOWQWIDOJN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C IMPPAT3_PHYID005775 CID_41971 Nona-1,3-diene nonadiene CID_41971 CCCCCC=CC=C CCCCCC=CC=C InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3 CLNYHERYALISIR-UHFFFAOYSA-N C=CC=CC IMPPAT3_PHYID005776 CID_6536796 cis-Lanceol cis-lanceol|cis-lanceol|cis-lanceol ?|Bisabolen-12-ol|Bisabolen-12-ol CID_6536796,CID_5352901,CID_91750495 OC/C(=C/CCC(=C)C1CCC(=CC1)C)/C OC/C=C/CCC=C)CCCC=CC6))C)))))))))/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5+ HBVOEGGRCJCMLG-WLRTZDKTSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;C/C=C(/C)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID005777 CID_5363099 6-methyl-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane trans-z-α-bisabolene epoxide|Npc186793 CID_5363099 SCHEMBL9864712 CC(=CC/C=C(\C1CCC2(C(C1)O2)C)/C)C CC=CC/C=C\CCCCCC6)O3))C)))))/C)))))C InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7- BOWJPMUUGHPAAF-GHXNOFRVSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 CC=C(C)C;C/C=C(\C)C;CC1OC1(C)C IMPPAT3_PHYID005778 CID_520381 1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl- aromadendrane|1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene CID_520381 CC1CCC2C1C1C(C1(C)C)CCC2C CCCCCC5CCC3C)C))CCC7C InChI=1S/C15H26/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-14H,5-8H2,1-4H3 UIDUJXXQMGYOIN-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 IMPPAT3_PHYID005779 CID_11030188 Carvone oxide cis-carvone oxide CID_11030188 ZINC000017027267 TV5341W478 MolPort-045-999-251 CC(=C)[C@H]1CC(=O)[C@@]2([C@H](C1)O2)C CC=C)[C@H]CC=O)[C@@][C@H]C6)O3))C InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1 YGMNGQDLUQECTO-UJNFCWOMSA-N CC1CCCC2CC12 OC1CCCC2OC12 O=C1CCCC2OC12 C=C(C)C;CC(=O)[C@@]1(C)O[C@H]1C IMPPAT3_PHYID005780 CID_44259529 Azaleatin 3-glucoside azaleatin 3-glucoside CID_44259529 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cOC))ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18?,19?,22+/m1/s1 HJOBXPHWOUTSLV-VZIAGGLWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID005781 CID_9882981 (-)-Gallocatechin (-)-gallocatechin|l-gallocatechin CID_9882981 CHEMBL264167 CHEBI:71225 ZINC000003870337 SCHEMBL1742127 MolPort-003-941-524 Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O OcccO[C@@H]cccO)ccc6)O))O)))))[C@@H]Cc6cc%10)O))))O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 XMOCLSLCDHWDHP-DOMZBBRYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID005782 CID_441867 Neriifolin 14-hydroxy-3β-(α-l-thevetopyranosyl)-5α-card-20(22)-enolide (thevefolin)|thevefolin|neriifolin CID_441867 CHEMBL501533 CHEBI:7522 ZINC000008214742 5RD2ADS9WV SCHEMBL644057 MolPort-006-111-350 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1 VPUNMTHWNSJUOG-BAOINKAISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID005783 CID_12314120 Peruvoside 19-oxoneriifolin(peruvoside)|19-oxoneriifolin(peruvoside)|Peruvoside|peruvoside CID_12314120 CHEMBL1075790 CHEBI:135825 CT36KGC6A6 SCHEMBL700735 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@H][C@@H]6O))C InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 PMTSPAGBAFCORP-HBUONDEYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID005784 CID_10031063 Cerberin cerberin|2'-o-acetyl-neriifolin (cerberin)|2'-o-acetyl-neriifolin (cerberin)|monoacetylneriifolin(cerberin) CID_10031063 CHEMBL554969 CHEBI:75049 ZINC000095627989 KW5A155S64 SCHEMBL868106 CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 UYQMTWMXBKEHJQ-IVHDSYOHSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID005785 CID_159331 Thevetin thevetin CID_159331 CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22?,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41+,42-/m0/s1 GZVMBXDQUQRICT-TZNWHQCUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@H](C)OC;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID005786 CID_248574 Cerebrin cerebrin CID_248574 CCCCCCCCCCCCCCC(C(C(CO)N)O)O.CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCCCCCO))N))O))O.CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))O InChI=1S/C26H52O3.C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h25,27H,2-24H2,1H3,(H,28,29);16-18,20-22H,2-15,19H2,1H3 IPJLVGCWSJHFKZ-UHFFFAOYSA-N CC(=O)O;CO;CN IMPPAT3_PHYID005787 CHEMSPIDER_10142614 Perusitin Perusitin CO[C@H]1[C@@H](O)[C@H](OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C(=O)O)O[C@@H]([C@H]1O)C CO[C@H][C@@H]O)[C@H]OCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)O)))))))O[C@@H][C@H]6O))C InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17?,18?,19?,20?,21?,23-,24-,25-,26+,28?,29?,30?/m1/s1 XLAOCDXNBCBTFH-BZFOUQCXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)O;COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID005788 CID_23292 3-[(3S,5R,10R,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one theveneriin CID_23292 COC1C(O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)OC([C@H]1O)C COCCO)[C@@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))CO)))))))OC[C@H]6O))C InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16?,18-,19+,20-,21?,22?,24-,25?,26?,27-,28-,29-,30+/m1/s1 RUXOGPGQKCWGOH-DGORKHCUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO;CO[C@H](OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005789 CID_5491920 Heliosin heliosin|Heliosin|quercetin-3-digalactoside CID_5491920 OCC(/C(=C(/C(COCC(/C(=C(/C(COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O)\O)/O)O)O)\O)/O)O OCC/C=C/CCOCC/C=C/CCOccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))O))\O))/O))O)))))O))\O))/O))O InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+ QIAVRJHHAWLZNB-RLPYSRNMSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CO;C/C(O)=C(/C)O;COC;cOC;coc;c=O;cO IMPPAT3_PHYID005790 CID_5281699 Tamarixetin 4'-methoxyquercetin|tamarixetin|4'-methoxyquercetin|Tamarixetin CID_5281699 CHEMBL226034 CHEBI:67492 ZINC000006484604 73WRA8Z8M8 SCHEMBL892776 MolPort-001-741-910 COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6O)))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 FPLMIPQZHHQWHN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005791 CHEMSPIDER_10142615 Peruvoside-2'-monoacetate Peruvoside-2'-monoacetate CO[C@H]1[C@@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]1O)C CO[C@H][C@@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@]C6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@@H]6O))C InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3/t17-,20-,21+,22?,23?,24?,26+,27-,28-,29+,30-,31-,32?/m1/s1 UIOPCIPXZFHRFW-VVKOIINWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;CC=O;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID005792 CID_101618911 Thevetioside A thevetioside a|Thevetioside A CID_101618911 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C31H46O8/c1-16-21(18-12-24(32)37-15-18)9-11-31(35)22-7-6-19-13-20(8-10-29(19,3)23(22)14-30(16,31)4)39-28-26(34)27(36-5)25(33)17(2)38-28/h12,17,19-23,25-28,33-35H,1,6-11,13-15H2,2-5H3/t17-,19+,20-,21-,22+,23-,25-,26-,27+,28-,29-,30+,31-/m0/s1 MYBAKEYWHLVGEY-RKLBUDCXSA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCCCC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCCCO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCCCO4)CC3CCC21 COC;CO[C@@H](C)OC;CO;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005793 CID_101618912 Thevetioside B thevetioside b|Thevetioside B CID_101618912 CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C31H46O8/c1-16-21(18-12-24(32)37-15-18)9-11-31(35)22-7-6-19-13-20(8-10-29(19,3)23(22)14-30(16,31)4)39-28-26(34)27(36-5)25(33)17(2)38-28/h12,17,19-23,25-28,33-35H,1,6-11,13-15H2,2-5H3/t17-,19+,20-,21-,22+,23-,25-,26+,27+,28-,29-,30+,31-/m0/s1 MYBAKEYWHLVGEY-HPSZBJOASA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCCCC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCCCO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCCCO4)CC3CCC21 COC;CO[C@@H](C)OC;CO;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005794 CID_101618913 Thevetioside C thevetioside c|Thevetioside C CID_101618913 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C37H56O13/c1-17-22(19-12-26(39)46-16-19)9-11-37(44)23-7-6-20-13-21(8-10-35(20,3)24(23)14-36(17,37)4)48-34-30(43)32(45-5)31(18(2)47-34)50-33-29(42)28(41)27(40)25(15-38)49-33/h12,18,20-25,27-34,38,40-44H,1,6-11,13-16H2,2-5H3/t18-,20+,21-,22-,23+,24-,25+,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1 FXBQKTYYCYWENA-SHBGWMHBSA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21 COC;CO;CO[C@@H](C)OC;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005795 CID_101618914 Thevetioside D thevetioside d|Thevetioside D CID_101618914 CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C37H56O13/c1-17-22(19-12-26(39)46-16-19)9-11-37(44)23-7-6-20-13-21(8-10-35(20,3)24(23)14-36(17,37)4)48-34-30(43)32(45-5)31(18(2)47-34)50-33-29(42)28(41)27(40)25(15-38)49-33/h12,18,20-25,27-34,38,40-44H,1,6-11,13-16H2,2-5H3/t18-,20+,21-,22-,23+,24-,25+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-/m0/s1 FXBQKTYYCYWENA-LQSBQPEZSA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21 COC;CO;CO[C@@H](C)OC;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005796 CID_101618915 Thevetioside E thevetioside e|Thevetioside E CID_101618915 CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C39H58O14/c1-18-24(21-13-28(42)48-17-21)10-12-39(46)25-8-7-22-14-23(9-11-37(22,4)26(25)15-38(18,39)5)51-36-34(50-20(3)41)33(47-6)32(19(2)49-36)53-35-31(45)30(44)29(43)27(16-40)52-35/h13,19,22-27,29-36,40,43-46H,1,7-12,14-17H2,2-6H3/t19-,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-/m0/s1 RRADAFSDIDVEOA-XBCOOECBSA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21 COC;CC(=O)OC;CO[C@@H](C)OC;CO;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005797 CID_101632329 Thevetioside F thevetioside f|Thevetioside F CID_101632329 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C43H66O18/c1-18-23(20-12-28(45)55-16-20)9-11-43(53)24-7-6-21-13-22(8-10-41(21,3)25(24)14-42(18,43)4)58-40-35(52)37(54-5)36(19(2)57-40)61-39-34(51)32(49)30(47)27(60-39)17-56-38-33(50)31(48)29(46)26(15-44)59-38/h12,19,21-27,29-40,44,46-53H,1,6-11,13-17H2,2-5H3/t19-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-/m0/s1 ZPOOCUOWVNBUQV-MWLZASPQSA-N CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CC5CCC43)C2C)C1 CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC12 C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC21 COC;CO;CO[C@@H](C)OC;C=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID005798 CID_443619 Cerberoside(thevetin b) cerberoside(thevetin b)|cerberoside(thevetin b)|cerberoside(thevetin b) CID_443619 ZINC000255261771 CO[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1 QWNHCYWCKDKDMK-RCGKHZRRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID005799 CID_441873 Thevetin A 19-oxocerberoside (thevetin a)|19-oxocerberoside (thevetin a)|thevetin a CID_441873 CHEBI:28841 ZINC000255277565 788WS2ZR7A SCHEMBL867986 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1 WPNLWBRKPZXVGD-QMFRUYISSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID005800 CID_101650325 Ruvoside 19-oxyneriifolin (ruvoside)|19-oxyneriifolin (ruvoside) CID_101650325 CHEMBL3794042 ZINC000255263575 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)O[C@H]([C@@H]1O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))CO)))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 RUXOGPGQKCWGOH-HBUONDEYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID005801 CID_25085768 Theveside theveside|Theveside CID_25085768 ZINC000095919034 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=CC3)CO)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=CC5))CO))))O))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10-,11+,12-,14+,15+,16+/m1/s1 KKGHSVKNCUMEEN-XKUHUSTMSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=C(C)C IMPPAT3_PHYID005802 CID_179396 Theviridoside theviridoside|Theviridoside CID_179396 ZINC000031163175 MolPort-001-742-251 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=CC3)CO)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=CC5))CO))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1 LDBMLOLBWUOZGG-DOFVRBEMSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=C(C)C IMPPAT3_PHYID005803 CID_440079 1D-3-O-Methyl-myo-inositol l-bornesitol CID_440079 ZINC000018044205 COC1[C@@H](O)[C@H](O)C([C@@H]([C@@H]1O)O)O COC[C@@H]O)[C@H]O)C[C@@H][C@@H]6O))O))O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1 DSCFFEYYQKSRSV-WYANEKAJSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID005804 CID_321972 Uzarigenin-glucopyranosyl-glucopyranoside uzarigenin glycosides CID_321972 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O InChI=1S/C35H54O14/c1-33-8-5-18(46-31-29(43)27(41)30(23(14-37)48-31)49-32-28(42)26(40)25(39)22(13-36)47-32)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3 HNBDQUWKHHHKSF-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;COC(OC)C;CC1=CC(=O)OC1;COC(C)OC IMPPAT3_PHYID005805 CID_129674974 19-Carboxydigitoxigenin 19-carboxy digitoxigenin CID_129674974 O[C@H]1CC[C@@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)CC(=O)O O[C@H]CC[C@@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))CC=O)O InChI=1S/C24H34O6/c1-22-7-5-18-19(24(22,29)9-6-17(22)14-10-21(28)30-13-14)3-2-15-11-16(25)4-8-23(15,18)12-20(26)27/h10,15-19,25,29H,2-9,11-13H2,1H3,(H,26,27)/t15-,16+,17-,18+,19-,22-,23+,24+/m1/s1 KZNCKYZSVXSZPB-JDVQTGOYSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1;CC(=O)O IMPPAT3_PHYID005806 CID_441850 Thevetin B thevetin b|Thevetin B CID_441850 CHEBI:27511 ZINC000253644166 H77H03L5LQ SCHEMBL869661 MolPort-044-181-348 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1 GZVMBXDQUQRICT-RCGIHWJFSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID005807 CID_6440521 Casegravol casegravol CID_6440521 MolPort-039-141-832 OCC(/C=C/c1c(OC)ccc2c1oc(=O)cc2)(O)C OCC/C=C/ccOC))cccc6oc=O)cc6))))))))))))O)C InChI=1S/C15H16O5/c1-15(18,9-16)8-7-11-12(19-2)5-3-10-4-6-13(17)20-14(10)11/h3-8,16,18H,9H2,1-2H3/b8-7+ XVVRFNCLKCYMPH-BQYQJAHWSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CO;c/C=C/C;cOC;coc;c=O IMPPAT3_PHYID005808 CID_73230 Micromelin micromelin CID_73230 CHEBI:6929 ZINC000004097984 MolPort-044-725-759 COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2([C@H]1O2)C COcccoc=O)ccc6cc%10[C@@H]OC=O)[C@@][C@H]5O3))C InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1 VIORQNDMAWQQCV-YDHLFZDLSA-N CC1CCC2CC(C3CC(C)C4CC43)CCC2C1 OC1CCC2CC(C3OC(O)C4OC34)CCC2O1 O=C1OC(c2ccc3oc(=O)ccc3c2)C2OC12 cOC;coc;c=O;C[C@]12O[C@H]1COC2=O IMPPAT3_PHYID005809 CID_14484690 2',5,6-Trimethoxyflavone 2',5,6,-trimethoxyflavone CID_14484690 CHEBI:174991 ZINC000014807241 SCHEMBL4737927 MolPort-005-945-453 COc1ccccc1c1cc(=O)c2c(o1)ccc(c2OC)OC COcccccc6ccc=O)cco6)cccc6OC)))OC InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3 IQWXFMQSQNSHKI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID005810 CID_5281818 Casimiroedine casimiroedine CID_5281818 CHEBI:3451 ZINC000004098773 577E0U1P0H OC[C@H]1O[C@@H](n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]ncncc5)CCNC=O)/C=C/cccccc6)))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1 CSFQQZOIHVWGMN-BBAXEOEJSA-N CC(CCCC1CCC(C2CCCCC2)C1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CN(C2CCCCO2)CN1 O=C(C=Cc1ccccc1)NCCc1cn(C2CCCCO2)cn1 CO;COC;cn(C)c;cnc;c/C=C/C(=O)N(C)C IMPPAT3_PHYID005811 CID_10914255 (+)-Condylocarpine condylocarpine CID_10914255 ZINC000095884349 COC(=O)C1=C2Nc3c([C@]42[C@H]2/C(=C\C)/[C@@H]1CCN2CC4)cccc3 COC=O)C=CNcc[C@@]5[C@H]/C=C\C))/[C@@H]9CCN6CC9)))))))))cccc6 InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1 BJAFGFIFFFKGKA-VHYXBIGDSA-N CC1C2CCC3CCC4(C(C2)CC2CCCCC24)C31 CC1C2CCN3CCC4(C(C2)NC2CCCCC24)C13 C=C1C2C=C3Nc4ccccc4C34CCN(CC2)C14 cNC(=C(C(=O)OC)C)C;C/C=C(\C)C;CN(C)C IMPPAT3_PHYID005812 CID_622180 Eduline eduline|Eduline CID_622180 CHEMBL1415524 ZINC000000346083 COc1ccc2c(c1)c(=O)cc(n2C)c1ccccc1 COcccccc6)c=O)ccn6C))cccccc6 InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3 GFUAPSNFZWUMBP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)NC2CCCCC12 O=c1cc(-c2ccccc2)[nH]c2ccccc12 cOC;cn(C)c;c=O IMPPAT3_PHYID005813 CID_10066724 Stemmadenine stemmadenine CID_10066724 CHEMBL486212 CHEBI:142656 ZINC000014715171 C/C=C\1/CN2CCc3c([C@@]([C@@H]1CC2)(CO)C(=O)OC)[nH]c1c3cccc1 C/C=C/CNCCcc[C@@][C@@H]/9CC9)))CO))C=O)OC))))[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1 MBXJCHZRHROMQA-YVDMJPQFSA-N CC1CC2CCC1CC1CC3CCCCC3C1CC2 CC1CN2CCC1CC1NC3CCCCC3C1CC2 C=C1CN2CCc3c([nH]c4ccccc34)CC1CC2 C/C=C(/C)C;CN(C)C;CO;COC(C)=O;c[nH]c IMPPAT3_PHYID005814 CID_101280235 (1R,2R,4S,7S,8S,10R,11R,12R,18R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione zapoterin CID_101280235 O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C O=CC=C[C@][C@H]CO7)C)C))CC=O)[C@@][C@@H]6[C@H]O)C[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15+,18-,19+,20-,23+,24+,25-,26-/m1/s1 OZGKITZRRFNYRV-XNBUOYGNSA-N CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 COC(=O)C=CC;CC(=O)C;CO;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID005815 CID_12445018 Zapotidine zapotidine|Zapotidine CID_12445018 ZINC000014887327 CN1CCc2n(C1=S)cnc2 CNCCcnC6=S))cnc5 InChI=1S/C7H9N3S/c1-9-3-2-6-4-8-5-10(6)7(9)11/h4-5H,2-3H2,1H3 OXVNSOXLMCVHBU-UHFFFAOYSA-N CC1CCCC2CCCC12 SC1NCCC2CNCN21 S=C1NCCc2cncn21 cn(c)C(=S)N(C)C;cnc IMPPAT3_PHYID005816 CID_629965 Zapotin zapotin|Zapotin|zapotin (2',5,6,6'-tetramethoxyflavone) CID_629965 CHEMBL375582 CHEBI:175322 ZINC000014756841 SCHEMBL3307703 MolPort-005-945-165 COc1cccc(c1c1cc(=O)c2c(o1)ccc(c2OC)OC)OC COcccccc6ccc=O)cco6)cccc6OC)))OC)))))))))))OC InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3 PBQMALAAFQMDSP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID005817 CID_44257595 Zapotinin zapotinin|Zapotinin|zapotinin (5-hydroxy-2',6,6'-trimethoxyflavone) CID_44257595 CHEBI:174393 ZINC000014756839 COc1cccc(c1c1cc(=O)c2c(o1)ccc(c2O)OC)OC COcccccc6ccc=O)cco6)cccc6O))OC)))))))))))OC InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3 BFXYIQRRGIMMSR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID005818 CID_161570 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one edulinine|Edulinine CID_161570 COc1c(C[C@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)C COccC[C@H]CO)C)C))O)))c=O)ncc6cccc6))))))C InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 NHNXJYYEQLVCAZ-CYBMUJFWSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cOC;CO;c=O;cn(C)c IMPPAT3_PHYID005819 CID_124075 Casimiroin casimiroin CID_124075 CHEMBL492762 CHEBI:3452 ZINC000000900156 1X2A1U6BH3 SCHEMBL6244731 MolPort-028-745-484 COc1cc(=O)n(c2c1ccc1c2OCO1)C COccc=O)ncc6cccc6OCO5)))))))))C InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 DPXXJCMMMXZVSW-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCOC3C2N1 O=c1ccc2ccc3c(c2[nH]1)OCO3 cOC;c=O;cn(C)c;c1cOCO1 IMPPAT3_PHYID005820 CID_119041 Obacunone obacunone|Obacunone CID_119041 CHEMBL404140 CHEBI:7713 ZINC000004097789 SCHEMBL564187 MolPort-020-005-940 O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C O=CC=C[C@][C@H]CO7)C)C))CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 MAYJEFRPIKEYBL-OASIGRBWSA-N CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 COC(=O)C=CC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID005821 CID_102067276 7alpha-Obacunol 7alpha-obacunol CID_102067276 O=C1C=C[C@]2([C@H](C(O1)(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)O)C O=CC=C[C@][C@H]CO7)C)C))C[C@H][C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C))O))))C InChI=1S/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16+,17-,19+,20-,23-,24+,25+,26-/m1/s1 ADZYDUJXHKLXCN-VXONQGSUSA-N CC1CCC2CCC3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)CO1 O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1 COC(=O)C=CC;C[C@]12CCOC(=O)[C@H]1O2;coc;CO IMPPAT3_PHYID005822 CID_10168 Rhein 1,8-dihydroxy-3-carboxyanthraquinone|rhein|rhein (1,8-dihydroxyanthraquinone-3-carboxylic acid)|Rhein CID_10168 CHEMBL418068 CHEBI:8825 ZINC000004098704 YM64C2P6UX SCHEMBL25253 MolPort-001-742-586 Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O Occcccc6C=O)ccC6=O))cccc6O)))))))))))C=O)O InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) FCDLCPWAQCPTKC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c;cC(=O)O IMPPAT3_PHYID005823 CID_73111 Sennoside A (-)-sennidin-8,8'-diglucoside (sennoside a)|sennoside a|sennoside a CID_73111 CHEMBL2368547 CHEBI:9112 ZINC000169296903 2F1O30GVXH SCHEMBL440792 MolPort-001-742-607 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)cc[C@@H]6[C@H]cccccc6C=O)cc%10cccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O)))C=O)O)))))))cccc6O)))C=O)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-KGFNBKMBSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID005824 CID_91440 Sennoside B sennoside b CID_91440 CHEMBL445268 CHEBI:34975 ZINC000169335484 F887D1637W SCHEMBL441194 MolPort-006-069-268 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)cc[C@@H]6[C@@H]cccccc6C=O)cc%10cccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O)))C=O)O)))))))cccc6O)))C=O)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-AIFLABODSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID005825 CID_5317352 3,4-Dihydro-2-(4-hydroxyphenyl)-2h-1-benzopyran-3,4,7,8-tetrol fistucacidin CID_5317352 Oc1ccc(cc1)C1Oc2c(C(C1O)O)ccc(c2O)O Occcccc6))COccCC6O))O))cccc6O))O InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H JSZRJOLRIBESNT-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID005826 CID_11592917 Clitorin clitorin|clitorin|clitorin|clitorin CID_11592917 ZINC000095910139 SCHEMBL18167030 MolPort-047-155-816 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 WRXVPTMENPZUIZ-QEZWUOJGSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID005827 CID_53438729 1,4-Dihydroxy-6,7-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid fistulic acid|Fistulic acid CID_53438729 ZINC000013484845 COc1cc2c(cc1OC)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C(=O)O COcccccc6OC))))C=O)ccC6=O))cO)ccc6O))C))C=O)O InChI=1S/C18H14O8/c1-6-11(18(23)24)17(22)13-12(14(6)19)15(20)7-4-9(25-2)10(26-3)5-8(7)16(13)21/h4-5,19,22H,1-3H3,(H,23,24) YPTILGBPXYYBCV-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID005828 CID_13915496 Kaempferol-3-O-glucorhamnoside kaempferol 3-neohesperidoside|kaempferol-3-neohesperidoside CID_13915496 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3 OHOBPOYHROOXEI-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;COC(C)OC;cOC(C)OC;coc;c=O;cO IMPPAT3_PHYID005829 CID_102115508 Leucopelargonidin tetramer leucopelargonidin tetramer|Leucopelargonidin tetramer CID_102115508 Oc1ccc(cc1)C1Oc2c(C(C1)c1c(O)cc(c3c1OC(CC3)c1ccc(cc1)O)O)c(O)cc(c2C1CC(Oc2c1c(O)cc(c2C1CC(Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O)c1ccc(cc1)O)O Occcccc6))COccCC6)ccO)cccc6OCCC6))cccccc6))O)))))))))O))))))cO)ccc6CCCOcc6cO)ccc6CCCOcc6cO)ccc6)O)))))))cccccc6))O)))))))))O)))))))cccccc6))O)))))))))O InChI=1S/C60H50O16/c61-31-9-1-27(2-10-31)47-18-17-36-40(66)24-42(68)53(58(36)74-47)38-22-49(29-5-13-33(63)14-6-29)76-60-55(38)44(70)26-46(72)57(60)39-23-50(30-7-15-34(64)16-8-30)75-59-54(43(69)25-45(71)56(39)59)37-21-48(28-3-11-32(62)12-4-28)73-51-20-35(65)19-41(67)52(37)51/h1-16,19-20,24-26,37-39,47-50,61-72H,17-18,21-23H2 HDWMKPOFFLEFOW-UHFFFAOYSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC IMPPAT3_PHYID005830 CID_15677814 Cabreuva oxide B cabreuva oxide b|Cabreuva oxide B CID_15677814 ZINC000013380904 C=C[C@]1(C)C[C@H]2C=C(C)CC[C@H]2C(O1)(C)C C=C[C@]C)C[C@H]C=CC)CC[C@H]6CO%10)C)C InChI=1S/C15H24O/c1-6-15(5)10-12-9-11(2)7-8-13(12)14(3,4)16-15/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13-,15-/m1/s1 NIGRJVWIKNICMW-UMVBOHGHSA-N C1CCC2CCCCC2C1 C1CCC2COCCC2C1 C1=CC2CCOCC2CC1 C=CC;CC(=CC)C;COC IMPPAT3_PHYID005831 CID_9548843 Hentriacontan-16-ol 16-hentriacontanol|hentriacontan-16-ol|16-hentriacontanol CID_9548843 CHEBI:35985 ZINC000059724800 SCHEMBL3176639 CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))))))O InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 CLDFUWPQRCVRHQ-UHFFFAOYSA-N CO IMPPAT3_PHYID005832 CID_5282610 26-Methylheptacosanoic acid 26-methyl-heptacosanoic acid|26-methylheptacosanoic acid CID_5282610 CHEBI:84907 ZINC000033820169 SCHEMBL3700258 CC(CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))))))))C InChI=1S/C28H56O2/c1-27(2)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(29)30/h27H,3-26H2,1-2H3,(H,29,30) GCUBDUZUXAQLEY-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID005833 CID_37982 Hentriacontanoic acid hentriacontanoic acid CID_37982 CHEBI:165441 ZINC000085507968 B8P9L2CU4E SCHEMBL1803770 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33) ONLMUMPTRGEPCH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID005834 CID_7342 Ethyl isobutyrate ethyl 2-methylpropanoate|ethyl isobutyrate CID_7342 CHEMBL295870 CHEBI:87303 ZINC000000391109 9A9661LN4H SCHEMBL80284 MolPort-001-791-907 CCOC(=O)C(C)C CCOC=O)CC)C InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 WDAXFOBOLVPGLV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005835 CID_10315 Butyrophenone 1-phenyl-1-butanone CID_10315 CHEMBL193524 ZINC000001586755 186I11WB5B SCHEMBL82532 MolPort-001-783-853 CCCC(=O)c1ccccc1 CCCC=O)cccccc6 InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 FFSAXUULYPJSKH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID005836 CID_667639 Piceatannol e-piceatannol|piceatannol|Piceatannol CID_667639 CHEMBL69863 CHEBI:28814 ZINC000000014036 6KS3LS0D4F SCHEMBL43541 MolPort-001-740-425 Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O Occc/C=C/cccccc6)O))O)))))))ccc6)O InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ CDRPUGZCRXZLFL-OWOJBTEDSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID005837 CID_14285022 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone|1,3,5,8-tetrahydroxy-6-methoxy (or 7-methoxy)-2 methylanthraquinone CID_14285022 CHEBI:175051 ZINC000014647503 COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)c(c(c1)O)C COcccO)ccc6O))C=O)ccC6=O))cO)ccc6)O))C InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3 WYAGLAMLQQEAEL-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID005838 CID_15599871 beta-Sitosterol behenate beta sitosterol behenate|β-sitosterol behenate|beta-sitosterol behenate CID_15599871 CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)CC)C)C)C1)C CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))C InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3 KESLVCKDQOQELG-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID005839 CID_25202715 1,4-Dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone 1,4-dihydroxy-6,7,8-trimethoxy-2-methylantharquinone|1,4-dihydroxy-6,7,8-trimethoxy-2-methylanthraquinone CID_25202715 ZINC000014647401 COc1cc2c(c(c1OC)OC)C(=O)c1c(C2=O)c(O)cc(c1O)C COcccccc6OC)))OC)))C=O)ccC6=O))cO)ccc6O))C InChI=1S/C18H16O7/c1-7-5-9(19)12-13(14(7)20)16(22)11-8(15(12)21)6-10(23-2)17(24-3)18(11)25-4/h5-6,19-20H,1-4H3 SLVDBDKSOJEDSU-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID005840 CID_4205159 Butyrospermone butyrospermone CID_4205159 CC(=CCCC(C1CCC2(C1(C)CCC1C2=CCC2C1(C)CCC(=O)C2(C)C)C)C)C CC=CCCCCCCCC5C)CCCC6=CCCC6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3 QQWIMVRGPKFDGM-UHFFFAOYSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;CC(=O)C IMPPAT3_PHYID005841 CID_12314971 Rimuene rimuene CID_12314971 ZINC000138106273 C=C[C@@]1(C)CC[C@@]2([C@@H](C1)CC=C1[C@H]2CCCC1(C)C)C C=C[C@@]C)CC[C@@][C@@H]C6)CC=C[C@H]6CCCC6C)C))))))))))C InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19+,20-/m1/s1 BAIWMJSLFJWAQP-WSTLGDPDSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C IMPPAT3_PHYID005842 CID_5321362 Azralidoside azralidoside CID_5321362 CCC1CC(CCCCCCCCCCCCCCCCC(C(CC)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C1 CCCCCCCCCCCCCCCCCCCCCCCCC))C))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))OC=O)C6 InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40+/m0/s1 HYEQMLYEKGTZJK-BPSDOJORSA-N CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(CCC3CCCCC3)C2)C1 OC1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1 O=C1CCCC(CCCCCCCCCCCCCCCCCOC2CCCC(COC3CCCCO3)O2)O1 CO[C@@H](C)OC;CO;COC(=O)C IMPPAT3_PHYID005843 CID_3084554 1,3,5-trihydroxy-2,7-dimethyl-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione nodososide|Nodososide|1,3,5,trihydroxy-2,7-dimethylanthraquinone 8-o-alpha-d-glucopyranoside CID_3084554 OC[C@H]1OC(Oc2c(C)cc(c3c2C(=O)c2c(C3=O)cc(c(c2O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOccC)cccc6C=O)ccC6=O))cccc6O))C))O))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-6-3-10(25)13-14(18(29)12-8(16(13)27)4-9(24)7(2)15(12)26)21(6)33-22-20(31)19(30)17(28)11(5-23)32-22/h3-4,11,17,19-20,22-26,28,30-31H,5H2,1-2H3/t11-,17-,19+,20-,22?/m1/s1 SNLCLOKRJWQPAX-CEKMPUIXSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cOC(C)OC;cC(=O)c;cO IMPPAT3_PHYID005844 CID_20831111 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one dalpanitin CID_20831111 ZINC000059728816 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)OC)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)OC)))O))))))))))O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-10(13)24)9-7-32-21-15(17(9)27)11(25)5-12(26)16(21)22-20(30)19(29)18(28)14(6-23)33-22/h2-5,7,14,18-20,22-26,28-30H,6H2,1H3/t14-,18-,19+,20-,22+/m1/s1 GSFDOOHGKOHDEL-LWMOOPSISA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;cO;COC;coc;c=O;cOC IMPPAT3_PHYID005845 CID_10248089 Nodosin nodosin|Nodosin CID_10248089 CHEMBL510160 CHEBI:70379 ZINC000038423106 MolPort-035-705-900 C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)C=O)O[C@@H][C@@]6CO[C@H][C@@H]5CCC9))C)C)))O))))))))))O InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 WZYJEEIAFBHYJS-SONIPUFESA-N CC1C2CCC3C45CCCC4CCCC5CC(C)C3(C2)C1C CC1C2CCC3C45COCC4CCCC5OC(O)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12COCC1CCCC2OC3=O C=C(C)C(=O)C;COC(=O)C;CO[C@@H](O)C;CO IMPPAT3_PHYID005846 CID_429241 1,2-Dihydroxy-3-methylanthraquinone 1,2-dihydroxy-3-methylanthraquinone|3-methylalizarin|3-methylalizarin CID_429241 CHEMBL190512 ZINC000005410506 SCHEMBL3182091 MolPort-005-937-032 O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)C)O O=Ccccccc6C=O)cc%10cO)ccc6)C))O InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3 QPAGCTACMMYJIO-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID005847 CID_129650753 1,8-Dihydroxy-3,5,7-trimethoxy-2-methylanthraquinone 1,8-dihydroxy-3,5,7-trimethoxy-2-methylanthraquinone|1,8-dihydroxy-3,5,7-trimethoxy-2-methyl anthraquinone CID_129650753 ZINC000014647517 COc1cc2C(=O)c3c(OC)cc(c(c3C(=O)c2c(c1C)O)O)OC COcccC=O)ccOC))cccc6C=O)c%10cc%14C))O)))))O))OC InChI=1S/C18H16O7/c1-7-9(23-2)5-8-12(15(7)19)18(22)14-13(16(8)20)10(24-3)6-11(25-4)17(14)21/h5-6,19,21H,1-4H3 WWDUPUJXVZJSDJ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID005848 CID_324225 Roxburghine roxburghin|roxburghine d CID_324225 COC(=O)C1=CN2CCc3c(C2(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 COC=O)C=CNCCccC6CC%10CCNC6)CCcc6[nH]cc5cccc6))))))))))))))))C))[nH]cc5cccc6 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3 SHKMVIVFLHPOSB-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CC4CCC5CCC6C7CCCCC7CC6C5C4CC3CCC21 C1CCC2C(C1)NC1C2CCN2CC3C(CCN4CCC5C6CCCCC6NC5C34)CC12 C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12 COC(=O)C(=CN(C)C)C;CN(C)C;c[nH]c IMPPAT3_PHYID005849 CID_13915506 1,2-Dihydro-1,3,8-trihydroxy-2-methylanthraquinone 1,2-dihydro-1,3,8-trihydroxy-2-methylanthraquinone CID_13915506 O=C1C=C2C(=C(O)c3c(C2=O)cccc3O)C(C1C)O O=CC=CC=CO)ccC6=O))cccc6O))))))))CC6C))O InChI=1S/C15H12O5/c1-6-10(17)5-8-12(13(6)18)15(20)11-7(14(8)19)3-2-4-9(11)16/h2-6,13,16,18,20H,1H3 BJOLKPJTRXMOGP-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C)C2C1 OC1CCC2CC3CCCCC3C(O)C2C1 O=C1C=C2C(=O)c3ccccc3C=C2CC1 O=C1C=C2C(=O)ccC(O)=C2CC1;cO;CO IMPPAT3_PHYID005850 CID_7489 Terephthalic acid terephthalic acid CID_7489 CHEMBL1374420 CHEBI:15702 ZINC000012358714 6S7NKZ40BQ SCHEMBL1655 MolPort-001-781-626 OC(=O)c1ccc(cc1)C(=O)O OC=O)cccccc6))C=O)O InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) KKEYFWRCBNTPAC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID005851 CID_321250 Elaeodendroside A elaeodendroside a|Elaeodendroside A CID_321250 O=C1OCC(=C1)C1CCC2(C1(C)C(=O)C(O)C1C2CCC2=CC3C(CC12C)OC12OCOC1CCOC2O3)O O=COCC=C5)CCCCC5C)C=O)CO)CC6CCC=CCCCC%106C)))OCOCOC5CCOC9O%13))))))))))))))))))))))O InChI=1S/C29H36O10/c1-26-11-19-18(38-25-29(39-19)20(6-8-34-25)36-13-37-29)10-15(26)3-4-17-22(26)23(31)24(32)27(2)16(5-7-28(17,27)33)14-9-21(30)35-12-14/h9-10,16-20,22-23,25,31,33H,3-8,11-13H2,1-2H3 FFADSNLFGAQRCS-UHFFFAOYSA-N CC1CCC(C2CCC3C4CCC5CC6CC7CCCC8CCCC87CC6CC5C4CC(C)C23)C1 OC1CC(C2CCC3C4CCC5CC6OC7OCCC8OCOC87OC6CC5C4CC(O)C23)CO1 O=C1C=C(C2CCC3C4CCC5=CC6OC7OCCC8OCOC87OC6CC5C4CC(=O)C23)CO1 CC1=CC(=O)OC1;CC(=O)C;CO;CC=C(C)C;COC1OCCOC12COCO2 IMPPAT3_PHYID005852 CID_14605681 23-Hydroxybetulin 23-hydroxybetulin|23-hydroxy betulin|23-oh-betulin CID_14605681 CHEMBL3815071 ZINC000255259155 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)CO)O)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H][C@@]6C)CO)))O))))))))))))C=C)C InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1 PHMKDBZGQWXPAZ-MZFJGDBOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID005853 CID_102239754 Elaeodendradiol elaeodendradiol|Elaeodendradiol CID_102239754 ZINC000238740598 OC[C@]12CC[C@@]3([C@]([C@H]2CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)O)C OC[C@@]CC[C@@][C@][C@H]6CC[C@][C@H]%10CCC=O)[C@@H]6C))))))C)))))C)CC[C@@][C@H]6CCC)C)CC6)))))O)))))C InChI=1S/C29H48O3/c1-19-20(31)7-8-21-25(19,4)10-9-22-26(5)13-16-29(32)15-11-24(2,3)17-23(29)27(26,6)12-14-28(21,22)18-30/h19,21-23,30,32H,7-18H2,1-6H3/t19-,21+,22+,23-,25+,26+,27-,28+,29-/m0/s1 AIQJDOOXLAFSGP-HTCMXLRCSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID005854 CID_102239755 Elaeodendrol elaeodendrol|Elaeodendrol CID_102239755 ZINC000238768075 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)O)C O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))O)))))C InChI=1S/C29H48O2/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23-,25+,26-,27+,28-,29-/m0/s1 JVUFTQVJPZCHON-SHQXCJHDSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID005855 CID_15454172 elaeodendroside B elaeodendroside b CID_15454172 CHEMBL388773 CHEBI:65825 ZINC000044069950 CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C CO[C@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1 GKRZHFATSIESKX-VXCHEOLLSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1 CC1=CC(=O)OC1;COC;CO[C@H]1OCCO[C@@]1(O)C;CC(=CC)C;CO IMPPAT3_PHYID005856 CID_176920 4'-Methyl-epigallocatechin ouratea-catechin|Ouratea-catechin|ouratea-catechin(3,3',5,5'7-pentahydroxy-4'-methoxy-2,3-cis-flavane) CID_176920 CHEMBL485460 CHEBI:70253 ZINC000005998626 WM87TQ077U SCHEMBL13099972 COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O COccO)cccc6O)))[C@H]OcccO)ccc6C[C@H]%10O))))O InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 ITDYPNOEEHONAH-UKRRQHHQSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cOC;cO;CO IMPPAT3_PHYID005857 CID_44424481 elaeodendroside F elaeodendroside f|Elaeodendroside F CID_44424481 CHEMBL228565 CHEBI:65826 ZINC000043562076 CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C CO[C@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24-,26-,27-,28-,29+,30-,31-/m0/s1 NRVDOTUZYZELQD-DLZLJHGGSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@H]1OCCO[C@@]1(O)C;CC(=CC)C;CO IMPPAT3_PHYID005858 CID_44424482 elaeodendroside G elaeodendroside g|Elaeodendroside G CID_44424482 CHEMBL376169 CHEBI:65827 ZINC000044032045 CO[C@@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C CO[C@@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24+,26-,27-,28-,29+,30-,31-/m0/s1 NRVDOTUZYZELQD-JJSCBUTHSA-N CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@H]1OCCO[C@@]1(O)C;CC(=CC)C;CO IMPPAT3_PHYID005859 CID_12302501 Cassamedine cassamedine|alkaloids-cassamedine CID_12302501 COc1c2OCOc2c2-c3cc4OCOc4cc3C(=O)c3c2c1ccn3 COccOCOc5c-cccOCOc5cc9C=O)cc%13c%20ccn6 InChI=1S/C19H11NO6/c1-22-17-8-2-3-20-15-13(8)14(18-19(17)26-7-25-18)9-4-11-12(24-6-23-11)5-10(9)16(15)21/h2-5H,6-7H2,1H3 DQFLZSJFIQYSGC-UHFFFAOYSA-N CC1C2CC3CCCC3CC2C2C3CCCC3CC3CCCC1C32 OC1C2CC3OCOC3CC2C2C3OCOC3CC3CCNC1C32 O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID005860 CID_12302502 Cassameridine cassameridine|cassameridine CID_12302502 CHEBI:132894 O=C1c2cc3OCOc3cc2-c2c3c1nccc3cc1c2OCO1 O=CcccOCOc5cc9-ccc%13nccc6ccc%10OCO5 InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2 ANNPRBPTCAXMQI-UHFFFAOYSA-N CC1C2CC3CCCC3CC2C2C3CCCC3CC3CCCC1C32 OC1C2CC3OCOC3CC2C2C3OCOC3CC3CCNC1C32 O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3 cC(=O)c;c1cOCO1;cnc IMPPAT3_PHYID005861 CHEMSPIDER_4474972 Cassythidine cassythidine COc1c2OCOc2c2-c3cc4OCOc4cc3CC3c2c1CCN3 COccOCOc5c-cccOCOc5cc9CCc%13c%20CCN6 InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3 BLQMKAOCFLGRCD-UHFFFAOYSA-N C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 cOC;c1cOCO1;CNC IMPPAT3_PHYID005862 CID_442190 Cassyfiline cassyfiline|cassythine|cassythine (cassyfiline)|cassyfiline|cassythine CID_442190 CHEMBL254549 CHEBI:3458 ZINC000000898461 MolPort-039-141-833 COc1cc2-c3c4[C@H](Cc2cc1O)NCCc4c(c1c3OCO1)OC COccc-cc[C@H]Cc6cc%10O)))))NCCc6ccc%10OCO5)))))OC InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1 FZXIOJQNDYKPCE-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;cO;CNC;c1cOCO1 IMPPAT3_PHYID005863 CID_197001 Nantenine Domesticine methyl ether|nantenine|Nantenine CID_197001 CHEMBL179440 CHEBI:68992 ZINC000000338136 XE0AU8C122 SCHEMBL1254592 COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C COccOC))cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 WSVWKHTVFGTTKJ-AWEZNQCLSA-N C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 cOC;c1cOCO1;CN(C)C IMPPAT3_PHYID005864 CID_11792226 Filiformine filiformine CID_11792226 COc1cc2C(=O)c3nccc4c3c(-c2cc1O)c1OCOc1c4OC COcccC=O)cncccc6c-c%10cc%14O))))cOCOc5c9OC InChI=1S/C19H13NO6/c1-23-12-6-10-9(5-11(12)21)14-13-8(3-4-20-15(13)16(10)22)17(24-2)19-18(14)25-7-26-19/h3-6,21H,7H2,1-2H3 WGGQEHHBHHHIFF-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;cC(=O)c;cnc;cO;c1cOCO1 IMPPAT3_PHYID005865 CID_10831084 Cassyformine cassyformine|cassyformine CID_10831084 ZINC000015273861 COc1ccc2c(-c3c4[C@H](C2)NCCc4c(c2c3OCO2)OC)c1O COccccc-cc[C@H]C6)NCCc6ccc%10OCO5)))))OC))))))))))c6O InChI=1S/C19H19NO5/c1-22-12-4-3-9-7-11-14-10(5-6-20-11)17(23-2)19-18(24-8-25-19)15(14)13(9)16(12)21/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1 AOWHCDIZMVOHIS-NSHDSACASA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;c1cOCO1;cO IMPPAT3_PHYID005866 CID_44575456 Cathafiline cathafiline|cathafiline CID_44575456 CHEMBL479709 ZINC000013451321 COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c1c(c2)OCO1)OC COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14)OCO5))))))))OC InChI=1S/C20H19NO6/c1-24-15-8-12-11(6-14(15)22)5-13-17-10(3-4-21(13)20(23)25-2)7-16-19(18(12)17)27-9-26-16/h6-8,13,22H,3-5,9H2,1-2H3/t13-/m0/s1 HOHBOJJFTZZXDF-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 COC(=O)N(C)C;cO;c1cOCO1;cOC IMPPAT3_PHYID005867 CID_15462433 Cathaformine cathaformine|cathaformine CID_15462433 CHEMBL517848 ZINC000040412855 COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c1c(c2OC)OCO1)OC COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14OC)))OCO5))))))))OC InChI=1S/C21H21NO7/c1-25-15-8-12-10(7-14(15)23)6-13-16-11(4-5-22(13)21(24)27-3)18(26-2)20-19(17(12)16)28-9-29-20/h7-8,13,23H,4-6,9H2,1-3H3/t13-/m0/s1 KVWMKVVFUVBYJR-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 COC(=O)N(C)C;cO;cOC;c1cOCO1 IMPPAT3_PHYID005868 CID_4440434 N-Methylactinodaphnine n-methylactinodaphnine|n-methyl-actinodaphnin CID_4440434 COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1O)N(C)CC4 COccc-ccOCOc5ccc9CCc%13cc%17O)))))NC)CC6 InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 MPWZJVCAMFAIGV-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;cO;CN(C)C IMPPAT3_PHYID005869 CID_52499 Ocoteine Thalicmine|(s)-ocoteine|ocoteine CID_52499 CHEMBL443099 ZINC000001819986 COc1cc2-c3c4[C@H](Cc2cc1OC)N(C)CCc4c(c1c3OCO1)OC COccc-cc[C@H]Cc6cc%10OC))))))NC)CCc6ccc%10OCO5)))))OC InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1 XEZKWYLHAOYOCL-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID005870 CID_10064778 Neolitsine neolitsine CID_10064778 CHEMBL404684 ZINC000014613037 MolPort-044-723-349 CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1-c3c1c(c2)OCO1 CNCCcc[C@@H]6CcccOCOc5cc9-c%13ccc%17)OCO5 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1 GKEOKAJRKHTDOS-ZDUSSCGKSA-N C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 CN(C)C;c1cOCO1 IMPPAT3_PHYID005871 CID_101300 Dicentrine dicentrine CID_101300 CHEMBL464748 CHEBI:81079 ZINC000000005319 J2ZGT5M0N7 SCHEMBL6369440 MolPort-006-069-104 COc1cc2-c3c4OCOc4cc4c3[C@H](Cc2cc1OC)N(C)CC4 COccc-ccOCOc5ccc9[C@H]Cc%13cc%17OC))))))NC)CC6 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 YJWBWQWUHVXPNC-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CN(C)C IMPPAT3_PHYID005872 CID_177134 Launobine (+)-launobine|launobine CID_177134 CHEMBL516862 CHEBI:174971 ZINC000006018921 COc1ccc2c(-c3c4[C@H](C2)NCCc4cc2c3OCO2)c1O COccccc-cc[C@H]C6)NCCc6ccc%10OCO5)))))))))))))c6O InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1 JIFBCUOVFPCZEW-NSHDSACASA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;c1cOCO1;cO IMPPAT3_PHYID005873 CID_12441 Bulbocapnine bulbocapnine|bulbocapnine CID_12441 CHEMBL157912 CHEBI:3211 ZINC000000000103 O0TGI865QO SCHEMBL678694 COc1ccc2c(-c3c4OCOc4cc4c3[C@H](C2)N(C)CC4)c1O COccccc-ccOCOc5ccc9[C@H]C%13)NC)CC6)))))))))))))c6O InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 LODGIKWNLDQZBM-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CN(C)C;cO IMPPAT3_PHYID005874 CID_12127 Isovanillin isovanillin|isovanillin CID_12127 CHEMBL275563 ZINC000000164617 4A9N90H9X6 SCHEMBL70256 MolPort-000-146-016 O=Cc1ccc(c(c1)O)OC O=Ccccccc6)O))OC InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 JVTZFYYHCGSXJV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO;cOC IMPPAT3_PHYID005875 CID_11724883 o-Methylflavinantine o-methylflavinantine CID_11724883 CHEMBL490139 ZINC000036375305 COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOC))cc6)OC)))))))))C InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m1/s1 DBPGJIUVRZHFCM-FOIQADDNSA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cOC IMPPAT3_PHYID005876 CID_443028 Yangambin lirioresinol b dimethyl ether|(+)yangambin|Lirioresinol B dimethyl ether CID_443028 CHEMBL454592 CHEBI:10088 ZINC000004098936 SCHEMBL635902 COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC COcccccc6OC)))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 HRLFUIXSXUASEX-RZTYQLBFSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID005877 CID_12302513 Castalagin castalagin|vescalagin|Vescalagin CID_12302513 CHEMBL504485 ZINC000169291440 CE78QAZ4U2 O=C1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(-c5c1cc(O)c(c5O)O)c(O)c(O)c(c4-c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O O=CO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H]OC=O)cc-cc%24ccO)cc6O))O))))))cO)cO)cc6-ccC=O)O[C@H]%14[C@H]O)c6ccc%10O))O))O))))))))))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35+,36+/m1/s1 UDYKDZHZAKSYCO-JLQXGYSZSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6CC(CC(C)C65)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6CC(OC(O)C65)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C3Cc5cccc-4c5C(=O)O3)C2OC(=O)c2ccccc2-c2ccccc21 cC(=O)OC;cO;CO IMPPAT3_PHYID005878 CID_99973 Castalin castalin CID_99973 SCHEMBL12478165 OCC1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)OC(C1O)C1OC(=O)c4c(C1O)c(O)c(c(c4-c3c(c(c2O)O)O)O)O)O)O OCCOC=O)cccO)ccc6-ccC=O)OCC%15O))COC=O)ccC6O))cO)ccc6-c%14ccc%18O))O))O))))O))O))))))))))))))O))O InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2 PPUHUWSVCUJGTD-UHFFFAOYSA-N CC1CCCC2CC(C)C3C(CCCC3C3CCCC4CC2CC(C)C43)C2CCCCC12 OC1OCCC2OC(O)C3C(CCCC3C3CCCC4CC2OC(O)C43)C2CCCCC12 O=C1OCCC2OC(=O)c3c(cccc3-c3cccc4c3C(=O)OC2C4)-c2ccccc21 CO;cC(=O)OC;cO IMPPAT3_PHYID005879 CID_14057208 Dehydrodigallic acid dehydrodigallic acid|dehydrodigallic-acid|Dehydrodigallic acid CID_14057208 ZINC000013434317 Oc1cc(cc(c1O)Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O Occcccc6O))Occcccc6O))O))O)))C=O)O)))))))C=O)O InChI=1S/C14H10O10/c15-6-1-4(13(20)21)2-8(9(6)17)24-12-5(14(22)23)3-7(16)10(18)11(12)19/h1-3,15-19H,(H,20,21)(H,22,23) UFTJIVPLVDDULX-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cO;cOc;cC(=O)O IMPPAT3_PHYID005880 CID_101316918 Castanopsin castanopsin CID_101316918 ZINC000238738442 O[C@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)O)C O[C@H]CC[C@][C@H]C6C)C))C[C@H][C@@]C6=CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C))O))))C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)9-10-21-28(6)12-11-23(31)26(3,4)22(28)17-24(32)30(21,29)8/h9-10,20,22-24,31-32H,11-18H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m0/s1 VXXSCSBVVAFHAE-JFINTUIJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2=C1 CO;CC1=CC=C(C)CC1 IMPPAT3_PHYID005881 CID_15380486 Castanopsol castanopsol CID_15380486 CHEMBL3633242 ZINC000238777982 O[C@H]1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C)(C)C O[C@H]C[C@H]O)C[C@H][C@@]6C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))))C)C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22-,23-,24-,27+,28+,29+,30-/m0/s1 VPWXGMNKWRCBHL-QDUFPOBYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005882 CID_14194115 Castanopsone castanopsone CID_14194115 ZINC000034245793 O[C@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O[C@H]CC=O)[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1 LZPGYZAPTONPJS-YEGDJMBSSA-N CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12 CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID005883 CID_14238617 Tetracosyl ferulate lignoceryl ferulate|tetracosyl ferulate|Lignoceryl ferulate|Tetracosyl ferulate CID_14238617 CHEMBL4083004 SCHEMBL10608577 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O CCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3/b28-26+ VUUWEVURXOCTGG-BYCLXTJYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID005884 CID_146639 (2alpha,3beta(R),4alpha)-beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate castanopsinin a CID_146639 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CCC4[C@]5(C)C[C@H]([C@@H]5[C@]4(CO)COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O5)cc(O)c(c4O)O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CCC[C@]6C)C[C@H][C@@H][C@]6CO))COC=O)cccO)ccc6-ccC=O)O%15))ccO)cc6O))O)))))))O))O))))))))))O)))))))))))[C@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C50H64O19/c1-45(2)10-12-49(44(65)69-43-39(62)38(61)35(58)28(18-51)67-43)13-11-47(4)23(24(49)16-45)6-7-29-46(3)17-27(55)40-50(19-52,30(46)8-9-48(29,47)5)20-66-41(63)21-14-25(53)33(56)36(59)31(21)32-22(42(64)68-40)15-26(54)34(57)37(32)60/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3/t24-,27-,28-,29-,30?,35-,38+,39-,40-,43+,46-,47-,48-,49+,50-/m1/s1 ZCQHSNFIEVLUDZ-GMTLRCDKSA-N CC1CCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(C)CC4CCCCC4)CCCCC32)CC(C)C2CCCCC2C2CCCCC12 OC1OCC2C(CCC3C2CCC2C3CCC3C2CCC2(C(O)OC4CCCCO4)CCCCC32)OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2C(CCC3C2CCC2C4CCC5(C(=O)OC6CCCCO6)CCCCC5C4=CCC23)OC(=O)c2ccccc2-c2ccccc21 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;cC(=O)OC;cO IMPPAT3_PHYID005885 CID_12305221 Bayogenin bayogenin|bayogenin CID_12305221 CHEMBL1797308 CHEBI:50481 ZINC000035570683 SCHEMBL1048748 MolPort-020-006-013 OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-JEERONPWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID005886 CID_69571230 Castanogenol castanogenol CID_69571230 SCHEMBL5800381 OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)CO)O)O)(C)C OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C InChI=1S/C30H50O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)9-10-29(23,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22+,23+,24-,26-,27-,28+,29+,30+/m0/s1 MFGPOUKCANVBPW-RVFDLUFOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID005887 CID_5318834 Koparin koparin|Koparin CID_5318834 CHEMBL1354502 SCHEMBL5723673 COc1ccc(c(c1O)O)c1coc2c(c1=O)ccc(c2)O COcccccc6O))O))ccoccc6=O))cccc6)O InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3 SMOFGXHPWCTYQD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID005888 CID_54445 Castanospermine castanospermine CID_54445 CHEMBL311226 CHEBI:27860 ZINC000003775177 Q0I3184XM7 SCHEMBL61040 MolPort-003-845-673 O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 O[C@@H][C@@H]O)CN[C@@H][C@H]6O))[C@@H]O)CC5 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 JDVVGAQPNNXQDW-TVNFTVLESA-N C1CCC2CCCC2C1 C1CCN2CCCC2C1 C1CCN2CCCC2C1 CO;CN(C)C IMPPAT3_PHYID005889 CID_442628 Australine australine CID_442628 CHEMBL2219815 CHEBI:2931 ZINC000003786134 SCHEMBL8263335 OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O OC[C@@H][C@@H]O)[C@@H][C@@H]N5CC[C@@H]5O))))))O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 AIQMLBKBQCVDEY-OZRXBMAMSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID005890 CID_453575 (1S,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 1-epiaustraline|Epi-australine, 1-|1-epi-australine CID_453575 SCHEMBL2438011 OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1CC[C@@H]2O)O OC[C@@H][C@@H]O)[C@H][C@@H]N5CC[C@@H]5O))))))O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8+/m1/s1 AIQMLBKBQCVDEY-UOLFYFMNSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID005891 CID_125391 7-Deoxycastanospermine 7-deoxy-6-epicastanospermine|7-deoxy-6-epi-castanospermine CID_125391 CHEMBL500898 O[C@H]1C[C@H](O)[C@@H]2N(C1)CC[C@@H]2O O[C@H]C[C@H]O)[C@@H]NC6)CC[C@@H]5O InChI=1S/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1 CTNHKDHQKRJTIU-DKXJUACHSA-N C1CCC2CCCC2C1 C1CCN2CCCC2C1 C1CCN2CCCC2C1 CO;CN(C)C IMPPAT3_PHYID005892 CID_44257569 8-beta-D-Glucopyranosyl-4',7-dihydroxyflavone bayin CID_44257569 SCHEMBL5352978 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1oc(cc2=O)c1ccc(cc1)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O InChI=1S/C21H20O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15?,17-,18+,19?,21+/m1/s1 IAEWGSIPWPKEFT-LWFUVXRESA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID005893 CID_72259 Fagomine fagomine|Fagomine CID_72259 CHEMBL108084 CHEBI:4969 ZINC000004098580 1M10C1P4SM SCHEMBL142574 MolPort-028-744-960 OC[C@H]1NCC[C@H]([C@@H]1O)O OC[C@H]NCC[C@H][C@@H]6O))O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1 YZNNBIPIQWYLDM-HSUXUTPPSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC IMPPAT3_PHYID005894 CID_72360 3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine 7,7a-diepialexine|7,7a-diepialexine[(1r,2r,3r,7r,7ar)-3-hydroxymethyl-1,2,7-trihydroxy-pyrrolizidine] CID_72360 CHEMBL469429 SCHEMBL2433855 OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@H]2O)O OC[C@@H][C@@H]O)[C@@H][C@@H]N5CC[C@H]5O))))))O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1 AIQMLBKBQCVDEY-FMDGEEDCSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID005895 CID_184806 6-Epicastanospermine 6-epi-castanospermine CID_184806 CHEMBL464490 SCHEMBL2434193 O[C@@H]1[C@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 O[C@@H][C@H]O)CN[C@@H][C@H]6O))[C@@H]O)CC5 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1 JDVVGAQPNNXQDW-SLBCVNJHSA-N C1CCC2CCCC2C1 C1CCN2CCCC2C1 C1CCN2CCCC2C1 CO;CN(C)C IMPPAT3_PHYID005896 CID_189605 3-epi-Australine 3-epi-australine|3,7a-diepialexine CID_189605 SCHEMBL8262445 OC[C@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O OC[C@H][C@@H]O)[C@@H][C@@H]N5CC[C@@H]5O))))))O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 AIQMLBKBQCVDEY-TVNFTVLESA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID005897 CID_24916955 6,7-Diepicastanospermine 6,7-diepicastanospermine|Epicastanospermine, 6- CID_24916955 O[C@@H]1[C@@H](O)C[NH+]2[C@@H]([C@H]1O)[C@@H](O)CC2 O[C@@H][C@@H]O)C[NH+][C@@H][C@H]6O))[C@@H]O)CC5 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1 JDVVGAQPNNXQDW-TVNFTVLESA-O C1CCC2CCCC2C1 C1CCN2CCCC2C1 C1CC[NH+]2CCCC2C1 CO;C[NH+](C)C IMPPAT3_PHYID005898 CID_51683 Swainsonine swainsonine CID_51683 CHEMBL371197 CHEBI:9367 ZINC000003875041 RSY4RK37KQ SCHEMBL765848 MolPort-003-850-377 O[C@@H]1CN2[C@@H]([C@@H]1O)[C@H](O)CCC2 O[C@@H]CN[C@@H][C@@H]5O))[C@H]O)CCC6 InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1 FXUAIOOAOAVCGD-WCTZXXKLSA-N C1CCC2CCCC2C1 C1CCN2CCCC2C1 C1CCN2CCCC2C1 CO;CN(C)C IMPPAT3_PHYID005899 CID_5281609 Cupressuflavone cupressuflavone|cupressuflavone|Cupressuflavone CID_5281609 CHEMBL1208973 CHEBI:3960 ZINC000004098511 SCHEMBL505213 MolPort-009-754-975 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O Occcccc6))ccc=O)cco6)cccc6O)))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H LADPNODMUXOPRG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC2C(C)CC(C3CCCCC3)CC21 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC2C(O)CC(C3CCCCC3)OC21 O=c1cc(-c2ccccc2)oc2c(-c3cccc4c(=O)cc(-c5ccccc5)oc34)cccc12 cO;c=O;coc IMPPAT3_PHYID005900 CID_5318717 Juglanin juglanin|Juglanin CID_5318717 CHEMBL469440 CHEBI:167534 ZINC000033832091 SCHEMBL16618210 MolPort-039-337-099 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1 POQICXMTUPVZMX-UXYNSRGZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID005901 CID_122857 Germanicol germanicol|Germanicol CID_122857 CHEMBL2023103 CHEBI:62455 ZINC000005762328 7NEX9512DZ SCHEMBL361124 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 QMUXVPRGNJLGRT-PNTWTTAKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 CO;CC=C(C)C IMPPAT3_PHYID005902 CID_441457 Cathine cathine|(+)-norpseudoephedrine|ephedrine, nor, pseudo CID_441457 CHEMBL1412041 CHEBI:4109 ZINC000000001100 E1L4ZW2F8O SCHEMBL34132 O[C@@H](c1ccccc1)[C@@H](N)C O[C@@H]cccccc6))))))[C@@H]N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 DLNKOYKMWOXYQA-IONNQARKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN IMPPAT3_PHYID005903 CID_62258 Cathinone cathinine|cathinone CID_62258 CHEMBL2104047 CHEBI:4110 ZINC000053165481 540EI4406J SCHEMBL34513 C[C@@H](C(=O)c1ccccc1)N C[C@@H]C=O)cccccc6)))))))N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 PUAQLLVFLMYYJJ-ZETCQYMHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;CN IMPPAT3_PHYID005904 CID_46881919 Iguesterin iguesterin CID_46881919 CHEMBL1092796 SCHEMBL20988640 CC1=CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C CC=CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)C=C6C))O))))))))[C@]6CC%10))C)))C))))))C InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1 FLMDVQMCMIGPEK-IPTPSVHJSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 O=C1C=CC2=CC=C3C(CCC4C3CCC3CC=CCC34)C2=C1 CC=C(C)C;CC1=C(O)C(=O)C=C2CC(=CC=C21)C IMPPAT3_PHYID005905 CID_159516 Pristimerin pristimerin|Pristimerin CID_159516 CHEMBL54804 CHEBI:8416 ZINC000004097723 28ZK7PR57S SCHEMBL15020 MolPort-001-740-445 COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)C=C6C))O))))))))[C@]6CC%10))C)))C))))))C InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 JFACETXYABVHFD-WXPPGMDDSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 O=C1C=CC2=CC=C3C(CCC4C3CCC3CCCCC34)C2=C1 COC(C)=O;CC1=C(O)C(=O)C=C2CC(=CC=C21)C IMPPAT3_PHYID005906 CID_101520 Tingenone maitenin|tingenone|Tingenone|tingenin a CID_101520 CHEMBL432519 ZINC000005760627 SCHEMBL17064 C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C C[C@@H]C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)CC[C@@]C6=CC=CC6=CC=O)C=C6C))O)))))))))C)))))C InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1 WSTYNZDAOAEEKG-GWJSGULQSA-N CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CC(O)CCC4CCC23)C1 O=C1C=CC2=CC=C3C(CCC4C3CCC3CC(=O)CCC34)C2=C1 CC(=O)C;CC1=C(O)C(=O)C=C2CC(=CC=C21)C IMPPAT3_PHYID005907 CID_12254997 Formamide, N-[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]- (-)n-formylnorephedrine CID_12254997 SCHEMBL12806484 O=CN[C@@H]([C@H](c1ccccc1)O)C O=CN[C@@H][C@H]cccccc6))))))O))C InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)/t8-,10-/m1/s1 QFNZWJWWABAZNV-PSASIEDQSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC=O;CO IMPPAT3_PHYID005908 CID_7363 Furfuryl mercaptan furfurylmercaptan|Furfurylmercaptan CID_7363 CHEMBL3560314 CHEBI:166536 ZINC000000388704 29W096TCPG SCHEMBL125084 MolPort-000-156-178 SCc1ccco1 SCcccco5 InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 ZFFTZDQKIXPDAF-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CS;coc IMPPAT3_PHYID005909 CID_56843093 Myricetin-3-O-rhamnoside myricetin-3-o-rhamnoside|Myricetin-3-O-rhamnoside CID_56843093 Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c(c(c1)O)O OcccO)ccc6)occc6=O))O))cccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6)O))O InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)33-12-3-7(2-10(24)15(12)26)20-18(29)16(27)13-9(23)4-8(22)5-11(13)32-20/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1 KPKDFSLIRPVPJF-YDOQJWOYSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID005910 CID_5459036 Pseudomerucathine pseudomerucathine|Pseudomerucathine CID_5459036 O[C@H]([C@@H](N)C)/C=C/c1ccccc1 O[C@H][C@@H]N)C))/C=C/cccccc6 InChI=1S/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11-/m0/s1 MSCXFOZFDVCLHC-QARYBLBWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN;c/C=C/C IMPPAT3_PHYID005911 CID_26934 Norephedrine l-norephedrine|norephedrine|Norephedrine|ephedrine, nor CID_26934 CHEMBL2092846 CHEBI:36 ZINC000000001930 7875H6443P SCHEMBL26905 O[C@@H](c1ccccc1)[C@H](N)C O[C@@H]cccccc6))))))[C@H]N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN IMPPAT3_PHYID005912 CID_11363 1-Phenyl-1,2-propanedione 1-ph- 1,2-propanedione|1-phenyl-1,2-propanedione|1-phenylpropane-1,2-dione CID_11363 CHEMBL192258 CHEBI:63552 ZINC000001683675 ZB5XA3GD0I SCHEMBL180411 MolPort-001-780-114 O=C(c1ccccc1)C(=O)C O=Ccccccc6))))))C=O)C InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 BVQVLAIMHVDZEL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)C(C)=O IMPPAT3_PHYID005913 CID_5459034 1-Penten-3-ol, 4-amino-1-phenyl-, (1E,3R,4S)- merucathine CID_5459034 MolPort-046-153-879 O[C@@H]([C@@H](N)C)/C=C/c1ccccc1 O[C@@H][C@@H]N)C))/C=C/cccccc6 InChI=1S/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11+/m0/s1 MSCXFOZFDVCLHC-PRXIFDQHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN;c/C=C/C IMPPAT3_PHYID005914 CID_162265 Norpseudoephedrine n-norpseudoephedrine|nor-psi-ephedrine|ephedrine, pseudo, nor (+)|ephedrine, pseudo, nor CID_162265 CHEMBL1788114 CHEBI:8104 ZINC000000157548 QQ0FVC4PXS SCHEMBL125333 O[C@H](c1ccccc1)[C@H](N)C O[C@H]cccccc6))))))[C@H]N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1 DLNKOYKMWOXYQA-APPZFPTMSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN IMPPAT3_PHYID005915 CID_442111 Leurosine amotin|leurosine|vinleurosine|Leurosine CID_442111 CHEMBL508191 CHEBI:6430 ZINC000094307036 SCHEMBL156603 MolPort-039-339-190 CC[C@@]12CN3CCc4c([C@@](C[C@@H]([C@H]2O1)C3)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c4cccc1 CC[C@]CNCCcc[C@@]C[C@@H][C@H]%11O%12))C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 LPGWZGMPDKDHEP-HLTPFJCJSA-N C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC(CCC21)CC1CC13 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN(CCC21)CC1OC31 C1=CC2CCC3Nc4ccc(C5CC6CN(CCc7c5[nH]c5ccccc75)CC5OC65)cc4C34CCN(C1)C24 C[C@@]1(C)O[C@@H]1C;CN(C)C;COC(C)=O;cOC;cN(C)C;CC=CC;CO;CC(=O)OC;c[nH]c IMPPAT3_PHYID005916 CID_443417 Lochnerinine lochnerinine|lochneririne|Lochnerinine CID_443417 CHEBI:6511 SCHEMBL4143036 COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC1C3O1)CC)C(=O)OC COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9O3)))))))))CC))))C=O)OC InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1 YKTXUUJZENEUGL-MKHRZCKRSA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 cOC;cNC(=C(C(=O)OC)C)C;CN(C)C;CC1OC1C IMPPAT3_PHYID005917 CID_11646359 methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8-tetraene-18-carboxylate vincapusine CID_11646359 ZINC000014829372 COC(=O)[C@@]12O[C@H]3[C@](C1)(CC)[C@H]1c4n2c2ccccc2c4CCN1C[C@@H]3O COC=O)[C@@]O[C@H][C@]C5)CC))[C@H]cn7cccccc6c9CCN%13C[C@@H]%17O InChI=1S/C21H24N2O4/c1-3-20-11-21(19(25)26-2)23-14-7-5-4-6-12(14)13-8-9-22(17(20)16(13)23)10-15(24)18(20)27-21/h4-7,15,17-18,24H,3,8-11H2,1-2H3/t15-,17+,18+,20-,21?/m0/s1 HWNBUNNVNRZPQO-CYOQZXMWSA-N C1CCC2C(C1)C1CCC3CCC4CC5CC4C3C1C52 C1CCC2C(C1)C1CCN3CCC4OC5CC4C3C1N52 c1ccc2c(c1)c1c3n2C2CC4C(CCN(CC1)C34)O2 COC(C)=O;COC;cn(c)C;CN(C)C;CO IMPPAT3_PHYID005918 CID_261578 1H-Indolizino(8,1-cd)carbazole-5-carboxylic acid, 3a-ethyl-3a,4,5,5a,6,11,12,13a-octahydro-4,5-dihydroxy-6-methyl-, methyl ester, 4-acetate vindorosine CID_261578 COC(=O)C1(O)C(OC(=O)C)C2(CC)C=CCN3C2C2(C1N(C)c1c2cccc1)CC3 COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6))))))))CC5 InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3 SASWULSUPROHRT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 COC(C)=O;CO;CC=CC;CN(C)C;cN(C)C IMPPAT3_PHYID005919 CID_643606 Rauwolscine alpha-yohimbine|alpha yohimbine (rauwolscine)|rauwolscine|Rauwolscine|α-yohimbine|α-yohimbine (rauwolsine)|α-yohimbine(rauwolscine)|rauwolscine (alpha-yohimbine) CID_643606 CHEMBL10347 CHEBI:48562 ZINC000003977785 T4LJ7LU45W SCHEMBL244514 MolPort-002-513-616 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 BLGXFZZNTVWLAY-DIRVCLHFSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID005920 CID_260535 Vindoline Vindoline|vindoline CID_260535 CHEMBL2001832 CHEBI:16380 ZINC000053201238 571PJ1LW03 SCHEMBL234532 MolPort-006-396-365 COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3 COC=O)[C@@]O)[C@H]OC=O)C)))[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6)OC)))))))))CC5 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 CXBGOBGJHGGWIE-ACSXSLCXSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 COC(C)=O;CO;CC(=O)OC;CC=CC;CN(C)C;cN(C)C;cOC IMPPAT3_PHYID005921 CID_11382599 Lochnericine lochnericine CID_11382599 CHEMBL2011514 CHEBI:6510 WY97J4B4AM SCHEMBL6535297 MolPort-046-153-718 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O[C@H]3CN7CC%10))))))))))cccc6 InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1 AUVZFRDLRJQTQF-KXEYLTKFSA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 cNC(=C(C(=O)OC)C)C;C[C@@H]1O[C@@H]1C;CN(C)C IMPPAT3_PHYID005922 CID_126969962 (8S,9R,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one stigmasta-4,22-dien-3-one|4,22-stigmastadien-3-one|Stigmasta-4,22-dien-3-one|4,22-stigmastadien-3-one CID_126969962 CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/t20-,21-,24+,25-,26+,27-,28+,29-/m1/s1 MKGZDUKUQPPHFM-MEVQFFCQSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC=CC;CC(=O)C=C(C)C IMPPAT3_PHYID005923 CID_13342 Vinblastine vincaleukoblastine (vinblastine)|vincaleukoblastine|vinblastine|vinblastine (vlb) CID_13342 CHEMBL159 ZINC000085432544 5V9KLZ54CY SCHEMBL3628 MolPort-002-518-262 COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 JXLYSJRDGCGARV-CFWMRBGOSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;CC(=O)OC;c[nH]c;CC=CC IMPPAT3_PHYID005924 CID_5978 Vincristine leurocristine|vincristine|Vincristine|vincristine (vcr) CID_5978 CHEMBL90555 CHEBI:28445 ZINC000085432549 SCHEMBL3709 O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC O=CNcccOC))ccc6[C@@][C@@H]9[C@@]O)C=O)OC)))[C@H]OC=O)C)))[C@][C@@H]6NCC9))CC=C6)))))CC)))))))))[C@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 OGWKCGZFUXNPDA-XQKSVPLYSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cN(C=O)C;cOC;CO;COC(C)=O;CC(=O)OC;CN(C)C;CC=CC;c[nH]c IMPPAT3_PHYID005925 CID_3032566 Dtxsid60911603 vincoline CID_3032566 COC(=O)[C@@]12O[C@H]([C@@]3(C1)C=CCN1[C@@H]3[C@@]3([C@@]2(O)Nc2c3cccc2)CC1)C COC=O)[C@@]O[C@H][C@@]C5)C=CCN[C@@H]6[C@@][C@@]%11O)Ncc5cccc6))))))))CC5)))))))))C InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18-,19+,20-,21-/m0/s1 YOQNZWXFGROKGY-KVKBDHCBSA-N C1CCC2C(C1)CC1C3CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC1C3CC4(CCCN5CCC21C54)CO3 C1=CC23COC(C2)C2Nc4ccccc4C24CCN(C1)C34 COC(C)=O;COC;CC=CC;CN(C)C;cN[C@](O)(C)C IMPPAT3_PHYID005926 CID_44374142 Catharinine vinamidine|Vinamidine|vinamidine (catharinine) CID_44374142 CHEMBL436242 ZINC000095614675 O=CN1CCc2c3ccccc3[nH]c2[C@@](C[C@@H](C1)CC(=O)CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@@]1(O)C(=O)OC)OC(=O)C)C O=CNCCccccccc6[nH]c9[C@@]C[C@@H]C%16)CC=O)CC))))))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@@]9O)C=O)OC))))OC=O)C)))))))))))C InChI=1S/C46H56N4O10/c1-8-29(53)21-28-24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,26,28,38-40,47,56H,8-9,15,17-21,24-25H2,1-7H3/t28-,38-,39+,40+,43+,44+,45-,46+/m0/s1 AQXVANXWKSPKMX-RSAMFGMZSA-N C1CCCC2C3CCCCC3CC2C(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)CC1 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CCCNCCC21 C1=CC2CCC3Nc4ccc(C5CCCNCCc6c5[nH]c5ccccc65)cc4C34CCN(C1)C24 CN(C=O)C;c[nH]c;CC(C)=O;COC(C)=O;cOC;cN(C)C;CN(C)C;CC=CC;CO;CC(=O)OC IMPPAT3_PHYID005927 CID_198365 Vincathicine vincathicine|Vincathicine CID_198365 CCC12C=CCN3C2C2(C(C(C1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)C1(CC2CN4CCC5(C1=Nc1c5cccc1)C2C(C4)(O)CC)C(=O)OC)C)CC3 CCCC=CCNC6CCCC%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))CCCCNCCCC9=Ncc5cccc6))))))))C7CC7)O)CC)))))))))))C=O)OC))))))))C)))CC5 InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3 AYFGUFZGUHLVPW-UHFFFAOYSA-N C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC4CCC3C21CC4 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN4CCC3C21CC4 C1=CC2CCC3Nc4ccc(C5CC6CN7CCC6C6(CC7)C5=Nc5ccccc56)cc4C34CCN(C1)C24 CC=CC;CN(C)C;COC(C)=O;CO;cN(C)C;cOC;cN=C(C)C IMPPAT3_PHYID005928 CID_7073234 Catharanthine catharanthine CID_7073234 ZINC000100476886 MolPort-010-969-348 CCC1=C[C@@H]2CN3[C@@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 CCC=C[C@@H]CN[C@@H]6[C@@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6 InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21-/m0/s1 CMKFQVZJOWHHDV-LPLGYCIKSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 C1=CC2C3CC1CN2CCc1c3[nH]c2ccccc12 CC(=CC)C;CN(C)C;COC(C)=O;c[nH]c IMPPAT3_PHYID005929 CID_6436184 Lochnerine lochnerine|lochnerine CID_6436184 CHEMBL484153 OC[C@H]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3cc(OC)cc1 OC[C@H][C@@H]Ccc[C@H]N6C/C=C/C))/[C@@H]%10C6))))))[nH]cc5ccOC))cc6 InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13-,16+,18-,19-/m0/s1 YTIVOMMYBBBYFH-BOPWJTLDSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 CO;CN(C)C;C/C=C(/C)C;c[nH]c;cOC IMPPAT3_PHYID005930 CID_9930064 Roseoside (6s,9r)-roseoside|roseoside|Roseoside CID_9930064 CHEMBL482383 ZINC000031154891 BOE4GN3B64 MolPort-035-706-262 OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1 SWYRVCGNMNAFEK-MHXFFUGFSA-N CC1CCC(CCCCC2CCCCC2)CC1 OC1CCC(CCCOC2CCCCO2)CC1 O=C1C=CC(C=CCOC2CCCCO2)CC1 CO;CO[C@@H](C)OC;C/C=C/C;CC(=O)C=C(C)C IMPPAT3_PHYID005931 CID_20485 Tabersonine tabersonine|Tabersonine CID_20485 CHEMBL2011511 CHEBI:16776 ZINC000056871302 SCHEMBL829379 MolPort-020-005-961 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6 InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 FNGGIPWAZSFKCN-ACRUOGEOSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cNC(=C(C(=O)OC)C)C;CC=CC;CN(C)C IMPPAT3_PHYID005932 CID_5280954 Rescinnamine rescinnamine|rescinnaminol|reserpinine|Rescinnamine CID_5280954 CHEMBL1668 CHEBI:28572 ZINC000004097185 Q6W1F7DJ2D SCHEMBL181966 MolPort-001-742-634 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)/C=C/cccOC))ccc6)OC)))OC InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 SZLZWPPUNLXJEA-QEGASFHISA-N CC(CCC1CCCCC1)CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 OC(CCC1CCCCC1)OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1 O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1 c/C=C/C(=O)OC;cOC;c[nH]c;CN(C)C;COC(C)=O;COC IMPPAT3_PHYID005933 CID_73073 Serpentine (alkaloid) serpentine CID_73073 CHEBI:9119 ZINC000005752357 B503RKE34F SCHEMBL21962 COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1n(C2)ccc2-c1nc1c2cccc1)C COC=O)C=CO[C@H][C@@H][C@@H]6CcnC6)ccc-c6ncc5cccc6))))))))))))))))C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 WYTGDNHDOZPMIW-VBNZEHGJSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1 COC(=O)C(=COC)C;cn(c)C;cnc IMPPAT3_PHYID005934 CID_15376 Vincamine vincamine|Vincamine CID_15376 CHEMBL1165342 CHEBI:9985 ZINC000001069082 996XVD0JHT SCHEMBL147179 MolPort-002-510-941 COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 COC=O)[C@@]O)C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13 InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 RXPRRQLKFXBCSJ-GIVPXCGWSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32 COC(C)=O;CO;CN(C)C;cn(c)C IMPPAT3_PHYID005935 CID_441979 Alstonine alstonine|alstonine|alstonine CID_441979 CHEMBL1187439 CHEBI:2612 ZINC000004887265 SB0M27Q90X COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1n(C2)ccc2-c1nc1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6CcnC6)ccc-c6ncc5cccc6))))))))))))))))C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 WYTGDNHDOZPMIW-RCBQFDQVSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1 COC(=O)C(=COC)C;cn(c)C;cnc IMPPAT3_PHYID005936 CID_11953924 Catharine catharine|catharine CID_11953924 CHEBI:3470 ZINC000095630246 O=CN1CCc2c3ccccc3[nH]c2[C@@](CC(=O)C/C(=C\1)/CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C O=CNCCccccccc6[nH]c9[C@@]CC=O)C/C=C\%18)/CC))))))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1 KLFYPJRLOIHTCM-CIJHUGPSSA-N CC1CCCCCCC2C3CCCCC3CC2C(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)C1 OC1CCCNCCC2C3CCCCC3NC2C(C2CCC3NC4CCC5CCCN6CCC4(C3C2)C56)C1 O=C1CC=CNCCc2c([nH]c3ccccc23)C(c2ccc3c(c2)C24CCN5CC=CC(CCC2N3)C54)C1 C/C(C)=C\N(C=O)C;c[nH]c;CC(=O)C;COC(C)=O;cOC;cN(C)C;CN(C)C;CC=CC;CO;CC(=O)OC IMPPAT3_PHYID005937 CID_441694 Hirsutidin hirsutidin CID_441694 CHEBI:5728 ZINC000000897627 SCHEMBL7527028 COc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(OC)c(c(c1)OC)O COcccO)ccc6)[o+]ccc6)O))cccOC))ccc6)OC)))O InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1 JGPCLGHKWGCWNO-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c IMPPAT3_PHYID005938 CID_161115 methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate leurosidine CID_161115 COc1cc2N(C)[C@@H]3C4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H]Cc5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42+,43+,44?,45-,46-/m0/s1 JXLYSJRDGCGARV-JOSRYNDLSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;CC(=O)OC;c[nH]c;CC=CC IMPPAT3_PHYID005939 CID_542099 Curan-17-oic acid, 2,16-didehydro-20-hydroxy-, methyl ester, (20alpha)- lochneridine|Lochneridine CID_542099 COC(=O)C1=C2Nc3c(C42C2CC1C(O)(CC)CN2CC4)cccc3 COC=O)C=CNccC5CCC9CO)CC))CN6CC9)))))))))cccc6 InChI=1S/C20H24N2O3/c1-3-19(24)11-22-9-8-20-12-6-4-5-7-14(12)21-17(20)16(18(23)25-2)13(19)10-15(20)22/h4-7,13,15,21,24H,3,8-11H2,1-2H3 DGKIJZKKTDPACC-UHFFFAOYSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CO;CN(C)C IMPPAT3_PHYID005940 CID_91617759 Macusine A macusine a|Macusine A CID_91617759 PXX2QL95LV C/C=C\1/C[N@@+]2(C)[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC C/C=C/C[N@@+]C)[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC InChI=1S/C22H27N2O3/c1-4-13-11-24(2)18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23-20(15)18/h4-8,16,18-19,23,25H,9-12H2,1-3H3/q+1/b13-4-/t16-,18-,19-,22+,24-/m0/s1 HOIYLJHQHXMJGO-ILWGPPALSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;C[N@@+](C)(C)C;c[nH]c;CO;COC(C)=O IMPPAT3_PHYID005941 CID_23725066 Vinepidine sulfate neoleurosidine CID_23725066 CHEMBL3989536 LS5489G27S OS(=O)(=O)O.CC[C@@H]1CN2CCc3c([C@@](C[C@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C=O)[nH]c1c3cccc1 OS=O)=O)O.CC[C@@H]CNCCcc[C@@]C[C@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C=O))))))))[nH]cc5cccc6 InChI=1S/C46H56N4O9.H2O4S/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6;1-5(2,3)4/h9-13,15,21-22,26,28-29,38-40,47,55H,7-8,14,16-20,23-25H2,1-6H3;(H2,1,2,3,4)/t28-,29-,38-,39+,40+,43+,44+,45-,46-;/m0./s1 BCXOZISMDZTYHW-IFQBWSDRSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 O=S(=O)(O)O;CN(C)C;COC(C)=O;cOC;cN(C=O)C;CC=CC;CO;CC(=O)OC;c[nH]c IMPPAT3_PHYID005942 CID_6473766 Perivine perivine|Perivine CID_6473766 CHEMBL521377 ZINC000033849103 G388O8884F COC(=O)[C@@H]1[C@H]2NC/C(=C/C)/[C@@H]1CC(=O)c1c(C2)c2ccccc2[nH]1 COC=O)[C@@H][C@H]NC/C=C/C))/[C@@H]6CC=O)ccC%10)cccccc6[nH]9 InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1 NKTORRNHKYVXSU-XXMLWKDOSA-N CC1CCC2CC1CC(C)C1CC3CCCCC3C1C2 CC1CNC2CC1CC(O)C1NC3CCCCC3C1C2 C=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2 COC(C)=O;CNC;C/C=C(/C)C;cC(=O)C;c[nH]c IMPPAT3_PHYID005943 CID_3050539 Sitsirikine sitsirikine CID_3050539 ZINC000014710237 MolPort-039-338-621 C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1[C@@H](C(=O)OC)CO)[nH]c1c3cccc1 C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10[C@@H]C=O)OC)))CO))))))[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1 JGKCGXVOATXMRM-UHEFJODHSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 C=CC;CN(C)C;COC(C)=O;CO;c[nH]c IMPPAT3_PHYID005944 CID_298042 Vincarodine vincarodine|Vincarodine CID_298042 COC(=O)C12OC3C(C1)(CC)C1c4n2c2cc(OC)ccc2c4CCN1CC3O COC=O)COCCC5)CC))Ccn7cccOC))ccc6c9CCN%13CC%17O InChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3 DFVNOPYNGMIZGL-UHFFFAOYSA-N C1CCC2C(C1)C1CCC3CCC4CC5CC4C3C1C52 C1CCC2C(C1)C1CCN3CCC4OC5CC4C3C1N52 c1ccc2c(c1)c1c3n2C2CC4C(CCN(CC1)C34)O2 COC(C)=O;COC;cn(c)C;cOC;CN(C)C;CO IMPPAT3_PHYID005945 CID_159614 Vindolicine vindolicine|Vindolicine CID_159614 MolPort-002-325-565 COC(=O)C1(O)C(OC(=O)C)C2(CC)C=CCN3C2C2(C1N(C)c1c2cc(c(c1)OC)Cc1cc2c(cc1OC)N(C1C42CCN2C4C(CC)(C=CC2)C(C1(O)C(=O)OC)OC(=O)C)C)CC3 COC=O)CO)COC=O)C)))CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))Ccccccc6OC))))NCC5CCNC5CCC))C=CC6)))CC9O)C=O)OC))))OC=O)C)))))))))))C)))))))))))))CC5 InChI=1S/C51H64N4O12/c1-11-46-15-13-19-54-21-17-48(38(46)54)32-24-30(36(62-7)26-34(32)52(5)40(48)50(60,44(58)64-9)42(46)66-28(3)56)23-31-25-33-35(27-37(31)63-8)53(6)41-49(33)18-22-55-20-14-16-47(12-2,39(49)55)43(67-29(4)57)51(41,61)45(59)65-10/h13-16,24-27,38-43,60-61H,11-12,17-23H2,1-10H3 GTYHMLPTHUKXMG-UHFFFAOYSA-N C1CC2CCC3CC4CCC(CC5CCC6CC7CCC8CCCC9CCC7(C6C5)C89)CC4C34CCC(C1)C24 C1CC2CCC3NC4CCC(CC5CCC6NC7CCC8CCCN9CCC7(C6C5)C89)CC4C34CCN(C1)C24 C1=CC2CCC3Nc4ccc(Cc5ccc6c(c5)C57CCN8CC=CC(CCC5N6)C87)cc4C34CCN(C1)C24 COC(C)=O;CO;CC=CC;CN(C)C;cN(C)C;cOC IMPPAT3_PHYID005946 CID_129320390 Desacetoxyvindorosine vindolidine CID_129320390 COC(=O)[C@@]1(O)C[C@]2(CC)C=CC[NH+]3[C@@H]2[C@@]2(C1N(C)c1c2cccc1)CC3 COC=O)[C@@]O)C[C@]CC))C=CC[NH+][C@@H]6[C@@]C%10NC)cc5cccc6))))))))CC5 InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1 VCANAWRETHJMLW-CTILAWNOSA-O C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CC[NH+](C1)C24 COC(C)=O;CO;CC=CC;C[NH+](C)C;cN(C)C IMPPAT3_PHYID005947 CID_24148538 Vindolinine vindolinine CID_24148538 CHEMBL1165590 CHEBI:141964 ZINC000003114722 COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C COC=O)[C@@H]C[C@@][C@H][C@@]5Ncc[C@]5[C@H]8NCC5))CC=C%12))))))cccc6))))))))C InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1 JSLDLCGKZDUQSH-SBDPWIONSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 C1=CC23CCC4(C2)Nc2ccccc2C42CCN(C1)C32 COC(C)=O;cNC;CN(C)C;CC=CC IMPPAT3_PHYID005948 CID_24190768 Vindolinine, hydrochloride vindolinine hydrochloride CID_24190768 CHEMBL1980833 COC(=O)C1CC23C=CCN4C3C3(C1Nc1c3cccc1)C(C2C)C4.Cl COC=O)CCCC=CCNC6CC%10Ncc5cccc6))))))))CC9C))C5.Cl InChI=1S/C21H24N2O2.ClH/c1-12-15-11-23-9-5-8-20(12)10-13(18(24)25-2)17-21(15,19(20)23)14-6-3-4-7-16(14)22-17;/h3-8,12-13,15,17,19,22H,9-11H2,1-2H3;1H NLXUZHWMDFTHOU-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC34CCCC5CC(C3)C12C54 C1CCC2C(C1)NC1CCC34CCCN5CC(C3)C12C54 C1=CC23CCC4Nc5ccccc5C45C(CN(C1)C25)C3 COC(C)=O;CC=CC;CN(C)C;cNC;Cl IMPPAT3_PHYID005949 CID_57380108 Virosine A virosine CID_57380108 ZINC000014695363 O=C1C=C2[C@]3(O1)C[C@@H]([C@H](C2)N1[C@@H]3CCCC1)O O=CC=C[C@]O5)C[C@@H][C@H]C6)N[C@@H]6CCCC6)))))))O InChI=1S/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9-,10-,11+,13+/m0/s1 SVHWKXNNRMAUAN-MEWQQHAOSA-N CC1CC2CC3CCC2(C1)C1CCCCC31 OC1CC2CC3CCC2(O1)C1CCCCN31 O=C1C=C2CC3CCC2(O1)C1CCCCN31 CC1=CC(=O)OC1;CN(C)C;CO IMPPAT3_PHYID005950 CID_12444908 Voachalotin voachalotine CID_12444908 CHEBI:141967 ZINC000035459286 C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3n(C)c2c1cccc2)(CO)C(=O)OC C/C=C/CN[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8nC)cc5cccc6)))))))))))CO))C=O)OC InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22+/m0/s1 IWEYXWIPVZEVPT-VQVRLUHXSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;cn(C)c;CO;COC(C)=O IMPPAT3_PHYID005951 CID_21550278 methyl 7-methyl-6-oxo-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate dehydrologanin CID_21550278 OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)C(=O)C3)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=CCC6CC)C=O)C5)))))C=O)OC))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6?,7?,10-,11?,12-,13-,14-,16?,17+/m1/s1 LPOVXLVQNSEZGE-WNVPRDAPSA-N CC1CC2CCCC(CC3CCCCC3)C2C1 OC1CC2CCOC(OC3CCCCO3)C2C1 O=C1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=COC(O[C@@H](C)OC)CC1;CC(=O)C IMPPAT3_PHYID005952 CID_440906 Deoxyloganin 7-deoxyloganin|deoxyloganin|deoxyloganin|Deoxyloganin CID_440906 CHEBI:18370 ZINC000004097016 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)CC5)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 KMHXLGLJTQHEIM-OUEWTLASSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID005953 CID_443356 16-Methoxytabersonine 11-methoxytabersonine|16-methoxytabersonine|11-methoxytabersonine CID_443356 CHEMBL1165751 CHEBI:769 ZINC000053313751 MolPort-039-052-527 COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)CC)C(=O)OC COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))CC))))C=O)OC InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1 AEXBRBWRPNGGEZ-FKBYEOEOSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cOC;cNC(=C(C(=O)OC)C)C;CN(C)C;CC=CC IMPPAT3_PHYID005954 CID_101194796 15-Hydroxy-20-deoxyvinblastine 15-hydroxy-20-deoxyvinblastine CID_101194796 CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1O)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 CC[C@@H]CNCCcc[C@@]C[C@@H]C%11O))C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H58N4O9/c1-8-27-24-49-19-15-30-29-13-10-11-14-33(29)47-37(30)45(41(53)57-6,23-28(25-49)36(27)52)32-21-31-34(22-35(32)56-5)48(4)39-44(31)17-20-50-18-12-16-43(9-2,38(44)50)40(59-26(3)51)46(39,55)42(54)58-7/h10-14,16,21-22,27-28,36,38-40,47,52,55H,8-9,15,17-20,23-25H2,1-7H3/t27-,28-,36?,38+,39-,40-,43-,44-,45+,46+/m1/s1 WZESQBIPMBSRTJ-VSFVCVKPSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CN(C)C;CC=CC;CO;COC(C)=O;CC(=O)OC;c[nH]c;cOC;cN(C)C IMPPAT3_PHYID005955 CID_124201479 5-Oxoleurosine 21'-oxoleurosine|5'-oxoeurosine CID_124201479 COc1cc2N(C)C3C4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)C(=O)[C@]1([C@@H]2O1)CC)C(=O)OC)CCN1C4[C@@]([C@H](C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)CCc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))C=O)[C@][C@@H]6O3))CC))))))))C=O)OC)))))))CCNC5[C@@][C@H]C9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H54N4O10/c1-8-42-16-12-18-49-20-17-43(36(42)49)29-21-30(33(56-5)22-32(29)48(4)37(43)46(55,41(54)58-7)38(42)59-25(3)51)44(40(53)57-6)23-26-24-50(39(52)45(9-2)35(26)60-45)19-15-28-27-13-10-11-14-31(27)47-34(28)44/h10-14,16,21-22,26,35-38,47,55H,8-9,15,17-20,23-24H2,1-7H3/t26?,35-,36?,37?,38-,42-,43?,44+,45-,46?/m1/s1 IXEWHIPHOXLHJV-YBLQZKTJSA-N CC1C2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C2)C2CC12 OC1C2OC2C2CC(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)C3NC4CCCCC4C3CCN1C2 O=C1C2OC2C2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CCN1C2 cOC;cN(C)C;CN1CC[C@H]2O[C@@]2(C)C1=O;c[nH]c;COC(C)=O;CN(C)C;CO;CC(=O)OC;CC=CC IMPPAT3_PHYID005956 CID_73489 Coronaridine coronaridine|coronaridine CID_73489 CHEMBL364613 CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 CC[C@H]C[C@@H]CN[C@@H]6[C@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1 NVVDQMVGALBDGE-KSWFMABOSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 CN(C)C;COC(C)=O;c[nH]c IMPPAT3_PHYID005957 CID_260534 Deacetylvindoline deacetylvindoline|desacetylvindoline|Deacetylvindoline|desacetylvindoline CID_260534 CHEMBL4081511 CHEBI:18362 ZINC000056870838 COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2 COcccccc6)NC)[C@@H][C@]5CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))O))CC))C=CC6 InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1 ZDKMPOJNYNVYLA-PEGGBQQISA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 cOC;cN(C)C;CN(C)C;CO;COC(C)=O;CC=CC IMPPAT3_PHYID005958 CID_101688177 Fluorocarpamine fluorocarpamine|Fluorocarpamine CID_101688177 COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@]4(N1c1ccccc1C4=O)CC[NH+]3C/C/2=C\C COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6C9=O)))))))))CC[NH+]5C/C/9=C\C InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,17-,20-/m0/s1 PPYARVBMTFPVQA-MAKDCJDASA-O CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24 CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24 C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24 COC(C)=O;cN(C)C;cC(=O)C;C[NH+](C)C;C/C=C(\C)C IMPPAT3_PHYID005959 CID_6442964 Fluorocarpamine-N-oxide fluorocarpamine-n-oxide|Fluorocarpamine N-oxide CID_6442964 COC(=O)C1C2CC3C4(N1c1ccccc1C4=O)CC[N+]3(C/C/2=C\C)[O-] COC=O)CCCCCN6cccccc6C9=O)))))))))CC[N+]5C/C/9=C\C))))[O-] InChI=1S/C20H22N2O4/c1-3-12-11-22(25)9-8-20-16(22)10-14(12)17(19(24)26-2)21(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+ IARXKEXPNHDQQC-KGVSQERTSA-N CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24 CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24 C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24 COC(C)=O;cN(C)C;cC(=O)C;C[N+]([O-])(C)C;C/C=C(/C)C IMPPAT3_PHYID005960 CID_4485535 Gomaline gomaline|Gomaline CID_4485535 CN1CCCN(C(=O)CC1c1ccccc1)CCCCN1CCCN(C(CC1=O)c1ccccc1)C CNCCCNC=O)CC8cccccc6)))))))))CCCCNCCCNCCC8=O)))cccccc6)))))))C InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 LNCIXDIFZNXBDP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CCCCC1CCCCC1CCCCC(C2CCCCC2)CC1C OC1CC(C2CCCCC2)NCCCN1CCCCN1CCCNC(C2CCCCC2)CC1O O=C1CC(c2ccccc2)NCCCN1CCCCN1CCCNC(c2ccccc2)CC1=O CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID005961 CID_94160 Mitraphylline mitraphylline|Mitraphylline CID_94160 CHEMBL2135897 CHEBI:6957 ZINC000001607834 1H9SRL2456 MolPort-003-804-160 COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1 JMIAZDVHNCCPDM-DAFCLMLCSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID005962 CID_205535 Dtxsid20939464 n-deformylvincristine|n-demethylvinblastine CID_205535 COc1cc2NC3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNCCc5cc9CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C45H56N4O9/c1-7-41(53)22-27-23-44(39(51)56-5,35-29(14-18-48(24-27)25-41)28-12-9-10-13-32(28)46-35)31-20-30-33(21-34(31)55-4)47-36-43(30)16-19-49-17-11-15-42(8-2,37(43)49)38(58-26(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,27,36-38,46-47,53-54H,7-8,14,16-19,22-25H2,1-6H3 OBEIXXHHUOSBLA-UHFFFAOYSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cNC;CN(C)C;CO;c[nH]c;CC=CC IMPPAT3_PHYID005963 CID_11969544 Methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate pericyclivine|Pericyclivine CID_11969544 COC(=O)C1[C@@H]2CC3N([C@@H]1Cc1c3[nH]c3c1cccc3)C/C/2=C\C COC=O)C[C@@H]CCN[C@@H]6Ccc6[nH]cc5cccc6)))))))))))C/C/6=C\C InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3+/t13-,16-,17?,18?/m1/s1 VXRAIAAMNNTQES-HMVDDCJGSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 COC(C)=O;CN(C)C;c[nH]c;C/C=C(\C)C IMPPAT3_PHYID005964 CID_101986486 Rhazimol rhazimol|Rhazimol CID_101986486 C/C=C/1\CN2CC[C@]34[C@@]([C@H]1C[C@H]2C3=Nc1c4cccc1)(CO)C(=O)O C/C=C\CNCC[C@][C@@][C@H]\8C[C@H]8C6=Ncc9cccc6)))))))))))CO))C=O)O InChI=1S/C20H22N2O3/c1-2-12-10-22-8-7-19-13-5-3-4-6-15(13)21-17(19)16(22)9-14(12)20(19,11-23)18(24)25/h2-6,14,16,23H,7-11H2,1H3,(H,24,25)/b12-2+/t14?,16-,19?,20+/m0/s1 FDYLWAVIWXASTK-PHNSURTRSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 C/C=C(\C)C;CN(C)C;cN=C(C)C;CO;CC(=O)O IMPPAT3_PHYID005965 CID_44559285 Roseadine roseadine|Roseadine CID_44559285 CHEMBL505476 COC(=O)/C(=C\[C@H]1CN2CCc3c([C@H]1[C@](C2)(O)CC)[nH]c1c3cccc1)/c1cc2c(cc1OC)N(C1[C@@]32CCN2C3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C COC=O)/C=C\[C@H]CNCCcc[C@H]8[C@]C8)O)CC))))[nH]cc5cccc6)))))))))))))))/cccccc6OC))))NC[C@]5CCNC5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C InChI=1S/C46H56N4O9/c1-8-43-16-12-18-50-20-17-45(39(43)50)32-22-30(35(56-5)23-34(32)48(4)40(45)46(55,42(53)58-7)41(43)59-26(3)51)31(38(52)57-6)21-27-24-49-19-15-29-28-13-10-11-14-33(28)47-37(29)36(27)44(54,9-2)25-49/h10-14,16,21-23,27,36,39-41,47,54-55H,8-9,15,17-20,24-25H2,1-7H3/b31-21-/t27-,36-,39?,40?,41+,43+,44-,45+,46-/m0/s1 JPJKITSCFHYWLR-IMQGIZBBSA-N C1CCC2C(C1)CC1C3CCC(CCC21)CC3CCC1CCC2CC3CCC4CCCC5CCC3(C2C1)C45 C1CCC2C(C1)NC1C3CCN(CCC21)CC3CCC1CCC2NC3CCC4CCCN5CCC3(C2C1)C45 C1=CC2CCC3Nc4ccc(C=CC5CN6CCc7c([nH]c8ccccc78)C5CC6)cc4C34CCN(C1)C24 c/C(=C/C)C(=O)OC;CN(C)C;CO;c[nH]c;cOC;cN(C)C;CC=CC;COC(C)=O;CC(=O)OC IMPPAT3_PHYID005966 CID_68543 Vinrosidine vinrosidine CID_68543 3D8VFG675W COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42+,43+,44+,45-,46-/m0/s1 JXLYSJRDGCGARV-KSNABSRWSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;CC(=O)OC;c[nH]c;CC=CC IMPPAT3_PHYID005967 CID_443325 19-Hydroxytabersonine 19-hydroxytabersonine|20-hydroxytabersonine CID_443325 CHEBI:797 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)C(O)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@]C9)C=CCN6CC9))))))CO)C)))))cccc6 InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13?,19-,20-,21-/m0/s1 XDGRXQNYJMQLPU-VFZBCNBRSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cNC(=C(C(=O)OC)C)C;CC=CC;CN(C)C;CO IMPPAT3_PHYID005968 CID_443324 3',4'-Anhydrovinblastine 18'-epi-3',4'-dehydrovinblastine|3',4'-anhydrovinblastine|3',4'-dehydrovinblastine|anhydrovinblastine|anhydrovinblastine CID_443324 CHEMBL509507 CHEBI:1322 ZINC000095616067 SCHEMBL1650232 MolPort-039-338-209 CCC1=C[C@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2 CCC=C[C@H]CNC6)CCcc[C@@]C9)C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 FFRFGVHNKJYNOV-DOVUUNBWSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CCN(C1)C2 CC(=CC)C;CN(C)C;COC(C)=O;cOC;cN(C)C;CC=CC;CO;CC(=O)OC;c[nH]c IMPPAT3_PHYID005969 CID_78358538 Vindolinine. 19-epimer, N-oxide 16-epi-19-s-vindolinine-n-oxide|vindolinine-nb-oxide|16-epi-19s-vindolinine n-oxide CID_78358538 COC(=O)[C@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3[N+](CC5)(CC=C2)[O-])cccc1)C COC=O)[C@H]C[C@@][C@H][C@@]5Ncc[C@]5[C@H]8[N+]CC5))CC=C%12)))[O-]))))cccc6))))))))C InChI=1S/C21H24N2O3/c1-13-19-8-5-10-23(25)11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15-,18+,19+,20-,21-,23?/m1/s1 JOAAIYRFWUHKSF-IVTYPWQJSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 C1=CC23CCC4(C2)Nc2ccccc2C42CC[NH+](C1)C32 COC(C)=O;cNC;C[N+]([O-])(C)C;CC=CC IMPPAT3_PHYID005970 CID_120716 allo-Yohimbine alloyohimbine CID_120716 CHEMBL1526082 CHEBI:48567 ZINC000003881666 60AHA8MSG9 SCHEMBL453033 MolPort-002-507-190 COC(=O)[C@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@H][C@@H]O)CC[C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1 BLGXFZZNTVWLAY-FJDMERLMSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID005971 CID_132599667 Bannucine bannucine CID_132599667 COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cc(c(c1)OC)[C@H]1CCC(=O)N1)CC3 COC=O)[C@@]O)[C@H]OC=O)C)))[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6)OC)))[C@H]CCC=O)N5)))))))))))CC5 InChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1 BJJHBAPHTDPFRO-KSITUEMLSA-N CC1CCC(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)C1 OC1CCC(C2CCC3NC4CCC5CCCN6CCC4(C3C2)C56)N1 O=C1CCC(c2ccc3c(c2)C24CCN5CC=CC(CCC2N3)C54)N1 COC(C)=O;CC(=O)NC;CO;CC(=O)OC;CC=CC;CN(C)C;cN(C)C;cOC IMPPAT3_PHYID005972 CID_12302545 Cathanneine cathovaline CID_12302545 ZINC000238752457 COC(=O)[C@@]12O[C@H]3[C@]([C@H]1OC(=O)C)(CC)[C@H]1[C@@]4([C@H]2N(C)c2c4cccc2)CCN1CC3 COC=O)[C@@]O[C@H][C@][C@H]5OC=O)C))))CC))[C@H][C@@][C@H]7NC)cc5cccc6))))))))CCN5CC9 InChI=1S/C24H30N2O5/c1-5-22-17-10-12-26-13-11-23(18(22)26)15-8-6-7-9-16(15)25(3)19(23)24(31-17,21(28)29-4)20(22)30-14(2)27/h6-9,17-20H,5,10-13H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+/m1/s1 HHQSRWIDLJYBKB-HZOXFFBXSA-N C1CCC2C(C1)CC1C3CC4CCC5CCC21C5C4C3 C1CCC2C(C1)NC1C3CC4C(CCN5CCC21C45)O3 c1ccc2c(c1)NC1C3CC4C(CCN5CCC21C45)O3 COC(C)=O;COC;CC(=O)OC;cN(C)C;CN(C)C IMPPAT3_PHYID005973 CID_15575618 Desacetoxyvinblastine desacetoxyvinblastine|Desacetoxyvinblastine CID_15575618 CHEMBL4247510 ZINC000255250656 COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@](C[C@]3(O)C(=O)OC)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@]C[C@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6 InChI=1S/C44H56N4O7/c1-7-40-15-11-17-48-19-16-42(36(40)48)30-20-31(34(53-4)21-33(30)46(3)37(42)44(52,25-40)39(50)55-6)43(38(49)54-5)23-27-22-41(51,8-2)26-47(24-27)18-14-29-28-12-9-10-13-32(28)45-35(29)43/h9-13,15,20-21,27,36-37,45,51-52H,7-8,14,16-19,22-26H2,1-6H3/t27-,36-,37+,40-,41-,42+,43-,44+/m0/s1 OBMKRZCOTHZPOB-NZSNZZHBSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;CC=CC;c[nH]c IMPPAT3_PHYID005974 CID_494490 3'-Cyclovincaleukoblastine, 7'-(2-oxopropyl)- leurosinone CID_494490 COc1cc2N(C)C3C4(c2cc1C1(CC2CN(C(Cc5c1[nH]c1c5cccc1)CC(=O)C)CC1(C2O1)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6))))))))))CC=O)C))))CCC6O3))CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C49H60N4O10/c1-9-45-16-13-18-52-19-17-47(40(45)52)33-22-34(37(59-6)23-36(33)51(5)41(47)49(58,44(57)61-8)42(45)62-28(4)55)48(43(56)60-7)24-29-25-53(26-46(10-2)39(29)63-46)30(20-27(3)54)21-32-31-14-11-12-15-35(31)50-38(32)48/h11-16,22-23,29-30,39-42,50,58H,9-10,17-21,24-26H2,1-8H3 YZYJEFXKAHSJBC-UHFFFAOYSA-N C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3CC(CCC21)CC1CC13 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CN(CCC21)CC1OC31 C1=CC2CCC3Nc4ccc(C5CC6CN(CCc7c5[nH]c5ccccc75)CC5OC65)cc4C34CCN(C1)C24 cOC;cN(C)C;CN(C)C;c[nH]c;CC(C)=O;CC1OC1(C)C;COC(C)=O;CO;CC=CC IMPPAT3_PHYID005975 CID_6708573 Oleanolic acid acetate oleanolic acid acetate CID_6708573 CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C CC=O)O[C@@H]CC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23?,24?,25-,29+,30-,31-,32+/m1/s1 RIXNFYQZWDGQAE-JMGFFJFSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID005976 CID_2762680 Tetramethylrosamine chloride rosamine CID_2762680 CHEMBL2203445 CHEBI:72443 CN(c1ccc2c(c1)oc1-c(c2c2ccccc2)ccc(=[N+](C)C)c1)C.[Cl-] CNcccccc6)oc-cc6cccccc6)))))))ccc=[N+]C)C))c6))))))))))))C.[Cl-] InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1 KXVADGBQPMPMIQ-UHFFFAOYSA-M CC1CCC2C(C1)CC1CCCCC1C2C1CCCCC1 NC1CCC2C(C1)OC1CCCCC1C2C1CCCCC1 [NH2+]=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1 coc;cN(C)C;[Cl-];c=[N+](C)C IMPPAT3_PHYID005977 CAS_95690-65-6 Rosicine rosicine COC(=O)C1=C2Nc3c(C42[C@@H]2[C@H](C1)[C@@H]1O[C@@H]1CN2CC4)cccc3 COC=O)C=CNccC5[C@@H][C@H]C9)[C@@H]O[C@@H]3CN7CC%10))))))))))cccc6 InChI=1S/C19H20N2O3/c1-23-18(22)11-8-10-15-14(24-15)9-21-7-6-19(17(10)21)12-4-2-3-5-13(12)20-16(11)19/h2-5,10,14-15,17,20H,6-9H2,1H3/t10-,14-,15+,17+,19?/m1/s1 YTUCJPLHEFJMQN-KVSAPGQISA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 cNC(=C(C(=O)OC)C)C;C[C@H]1O[C@H]1C;CN(C)C IMPPAT3_PHYID005978 CID_101686461 Catharosine catharosine|catharosine CID_101686461 COC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3 COC=O)[C@@]O)[C@H]O)[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6))))))))CC5 InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1 HVBGZKVTJLINJW-RLFCDOPRSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 COC(C)=O;CO;CC=CC;CN(C)C;cN(C)C IMPPAT3_PHYID005979 CID_5281348 methyl (1S,9S,14E,15R,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate akuammine CID_5281348 CHEBI:2532 COC(=O)C12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@@H]1/C(=C\C)/C2)c1cc(O)ccc1N4C COC=O)CCO[C@@][C@@]5CCN[C@H]6C[C@@H]%11/C=C\C))/C6))))))))cccO)ccc6N9C InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18+,20?,21+,22-/m1/s1 YILKZADAWNUTTB-HWIVZZNESA-N CC1CC2CCC34C5CCCCC5CC35CCC4C1CC25 CC1CN2CCC34C5CCCCC5NC35OCC4C1CC25 C=C1CN2CCC34c5ccccc5NC35OCC4C1CC25 COC(C)=O;cN(C)[C@@](C)(C)OC;CN(C)C;C/C=C(/C)C;cO IMPPAT3_PHYID005980 CID_16979 Benzene, (1-ethyldecyl)- 3-phenyldodecane CID_16979 SCHEMBL3097530 MolPort-006-114-279 CCCCCCCCCC(c1ccccc1)CC CCCCCCCCCCcccccc6))))))CC InChI=1S/C18H30/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3 PGVOXXHNGYYHHB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID005981 CID_5363269 Ethyl oleate oleic acid ethyl ester|ethyl cis-9-octadecanoate|Ethyl oleate CID_5363269 CHEMBL2106289 CHEBI:84940 ZINC000008214560 Z2Z439864Y SCHEMBL2797 MolPort-001-788-276 CCCCCCCC/C=C\CCCCCCCC(=O)OCC CCCCCCCC/C=C\CCCCCCCC=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- LVGKNOAMLMIIKO-QXMHVHEDSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID005982 CID_1201531 (1S,4As,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid dehydroabietic acid CID_1201531 CHEMBL2431478 ZINC000005447546 SCHEMBL222079 MolPort-023-223-770 OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C OC=O)[C@@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1 NFWKVWVWBFBAOV-RLLQIKCJSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O IMPPAT3_PHYID005983 CID_20149 Tetracontane tetracontane|Tetracontane|n-tetracontane CID_20149 ZINC000006921185 I79S9IXB9Y SCHEMBL198674 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3 KUPLEGDPSCCPJI-UHFFFAOYSA-N IMPPAT3_PHYID005984 CID_5352482 Cyclohexanol, 1-(1-hexenyl)-, (E)- 1-[(e)-1-hexenyl]-cyclohexanol CID_5352482 SCHEMBL11786177 CCCC/C=C/C1(O)CCCCC1 CCCC/C=C/CO)CCCCC6 InChI=1S/C12H22O/c1-2-3-4-6-9-12(13)10-7-5-8-11-12/h6,9,13H,2-5,7-8,10-11H2,1H3/b9-6+ ICOITBGCXKPDQU-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C/C=C/C;CO IMPPAT3_PHYID005985 CID_6427789 (3E,5Z)-octa-3,5-dien-2-one (e,z)-octa-3,5-dien-2-one CID_6427789 CC/C=C\C=C\C(=O)C CC/C=C\C=C\C=O)C InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+ LWRKMRFJEUFXIB-SCFJQAPRSA-N C/C=C\C=C\C(C)=O IMPPAT3_PHYID005986 CID_7826 Methyl heptanoate methyl heptanoate|methyl ester of heptanoic acid|methyl heptanoate CID_7826 CHEBI:88620 ZINC000002041110 1J543V5703 SCHEMBL124702 MolPort-003-926-591 CCCCCCC(=O)OC CCCCCCC=O)OC InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 XNCNNDVCAUWAIT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005987 CID_15607 Methyl undecanoate methyl undecanoate CID_15607 CHEBI:87527 ZINC000002039284 K67YZ97W6C SCHEMBL124223 MolPort-001-788-270 CCCCCCCCCCC(=O)OC CCCCCCCCCCC=O)OC InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3 XPQPWPZFBULGKT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID005988 CID_6431477 Linalool oxide, pyrane, (Z)- (z)-linalool-oxide|(z)-linalool oxide CID_6431477 C=C[C@]1(C)OC(C)(C)CC[C@@H]1O C=C[C@]C)OCC)C)CC[C@@H]6O InChI=1S/C10H18O2/c1-5-10(4)8(11)6-7-9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 JRSMRFHLUZKHCR-WPRPVWTQSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;CO;COC IMPPAT3_PHYID005989 CID_8927 9-Octadecen-1-ol, (9Z)- 9-octadecen-1-ol|9-octadecenol|(9z)-octadecenol CID_8927 SCHEMBL5669 CCCCCCCCC=CCCCCCCCCO CCCCCCCCC=CCCCCCCCCO InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3 ALSTYHKOOCGGFT-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID005990 CID_69378 2-Methyl-4-heptanone 2-methyl 4-heptanone|2-methyl-4-heptanone|2-methy-heptan-4-one|2-Methyl-4-heptanone CID_69378 ZINC000001845920 SCHEMBL104701 MolPort-003-911-874 CCCC(=O)CC(C)C CCCC=O)CCC)C InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 AKRJXOYALOGLHQ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID005991 CHEMSPIDER_23254674 Hexatrienoic acid methyl ester hexatrienoic acid methyl ester CC=C=C=CC(=O)OC CC=C=C=CC=O)OC InChI=1S/C7H8O2/c1-3-4-5-6-7(8)9-2/h3,6H,1-2H3/b6-3+ BTRVZIDXBMCKBN-ZZXKWVIFSA-N CC=C=C=CC(=O)OC IMPPAT3_PHYID005992 CID_5363413 9,13-Pentadecadien-2-one, 6,10,14-trimethyl-, (E)- dihydrofarnesyl acetone CID_5363413 SCHEMBL18953039 CC(CCCC(=O)C)CC/C=C(/CCC=C(C)C)\C CCCCCC=O)C)))))CC/C=C/CCC=CC)C)))))\C InChI=1S/C18H32O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,17H,6-8,10,12-14H2,1-5H3/b16-11+ INPFUDIQDUQFDI-LFIBNONCSA-N CC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID005993 CID_6875257 Vinervine vinervine CID_6875257 CHEBI:70500 ZINC000058169438 QJ6XQD4UFS COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C\C)/CN2CC4)cccc3O COC=O)C=CNcc[C@]5[C@@H]C[C@H]9/C=C\C))/CN6CC9)))))))))cccc6O InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1 FAJVFJABOWWACZ-GGGKWMOSSA-N CC1CC2CCC34C(CC1CC23)CC1CCCCC14 CC1CN2CCC34C(CC1CC23)NC1CCCCC14 C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14 cNC(=C(C(=O)OC)C)C;C/C=C(/C)C;CN(C)C;cO IMPPAT3_PHYID005994 CID_5460176 [(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol tombozine CID_5460176 C/C=C\1/CN2[C@@H]3C([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO C/C=C/CN[C@@H]C[C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1 VXTDUGOBAOLMED-GJKVQYCKSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;c[nH]c;CO IMPPAT3_PHYID005995 CID_6436240 Pericalline pericalline CID_6436240 CHEMBL486306 C/C=C\1/CN2CC[C@H]1C(=C)c1c(C2)cc2c(c1)[nH]cc2 C/C=C/CNCC[C@H]/6C=C)ccC8)cccc6)[nH]cc5 InChI=1S/C18H20N2/c1-3-13-10-20-7-5-16(13)12(2)17-9-18-14(4-6-19-18)8-15(17)11-20/h3-4,6,8-9,16,19H,2,5,7,10-11H2,1H3/b13-3-/t16-/m0/s1 YBWKMVPRGFJPHD-LELDJUSMSA-N CC1CC2CCC1C(C)C1CC3CCCC3CC1C2 CC1CN2CCC1C(C)C1CC3NCCC3CC1C2 C=C1CN2CCC1C(=C)c1cc3[nH]ccc3cc1C2 C/C=C(/C)C;CN(C)C;cC(=C)C;c[nH]c IMPPAT3_PHYID005996 CID_5377267 Isositskiakine isomer K060 isositsirikine CID_5377267 COC(=O)C(C1CC2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)CO COC=O)CCCCNC/C/6=C\C))))CCcc6[nH]cc5cccc6)))))))))))))))CO InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+ RGXKJLTVROJBKZ-QLKAYGNNSA-N CC1CCC2C(CCC3C4CCCCC4CC23)C1 CC1CCC2C3NC4CCCCC4C3CCN2C1 C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 COC(C)=O;CN(C)C;C/C=C(/C)C;c[nH]c;CO IMPPAT3_PHYID005997 CID_439612 Secologanate secologanic acid CID_439612 CHEBI:9075 SCHEMBL2135809 O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 PUEUIRDVQIKCCG-ZASXJUAOSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1=COC(OC2CCCCO2)CC1 CC=O;C=CC;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CO IMPPAT3_PHYID005998 CID_580313 Pseudokopsinine dihydrovindolinine CID_580313 MolPort-009-753-070 COC(=O)C1CC23C(C41Nc1c(C54C3N(CC5)CCC2)cccc1)C COC=O)CCCCC5NccC5C8NCC5))CCC%12))))))cccc6))))))))C InChI=1S/C21H26N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3 CZLWGXKWXLVFJU-UHFFFAOYSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)C3 COC(C)=O;cNC;CN(C)C IMPPAT3_PHYID005999 CID_327791 methyl (4S,18S)-4-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1-ethyl-2-oxa-6,16-diazapentacyclo[14.3.1.03,18.05,13.07,12]icosa-5(13),7,9,11-tetraene-4-carboxylate catharanthamine|catharanthamine CID_327791 CC[C@]12C=CCN3[C@@H]2[C@@]2([C@H]([C@@]([C@@H]1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)[C@@]1(C(=O)OC)C2OC4(C[C@H]2CN(C4)CCc2c1[nH]c1c2cccc1)CC)C)CC3 CC[C@@]C=CCN[C@@H]6[C@@][C@H][C@@][C@@H]%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))[C@@]C=O)OC)))COCC[C@H]5CNC6)CCcc%12[nH]cc5cccc6)))))))))))))))CC))))))))))C)))CC5 InChI=1S/C46H56N4O9/c1-8-42-23-27-24-49(25-42)19-15-29-28-13-10-11-14-32(28)47-35(29)45(36(27)59-42,40(52)56-6)31-21-30-33(22-34(31)55-5)48(4)38-44(30)17-20-50-18-12-16-43(9-2,37(44)50)39(58-26(3)51)46(38,54)41(53)57-7/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36?,37-,38+,39+,42?,43+,44+,45-,46-/m0/s1 KMWVJRBQGMUMID-CIASJWMASA-N C1CCC2C(C1)CC1C2CCC2CC3CC(C2)C(C3)C1C1CCC2CC3CCC4CCCC5CCC3(C2C1)C45 C1CCC2C(C1)NC1C2CCN2CC3CC(C2)C(O3)C1C1CCC2NC3CCC4CCCN5CCC3(C2C1)C45 C1=CC2CCC3Nc4ccc(C5c6[nH]c7ccccc7c6CCN6CC7CC(C6)C5O7)cc4C34CCN(C1)C24 COC(C)=O;CC=CC;COC;CN(C)C;CC(=O)OC;c[nH]c;CO;cN(C)C;cOC IMPPAT3_PHYID006000 CID_585100 2beta,3alpha-Dihydrotabersonine (2r,3s)-2,3-dihydrotabersonine CID_585100 COC(=O)C1CC2(CC)C=CCN3C2C2(C1Nc1c2cccc1)CC3 COC=O)CCCCC))C=CCNC6CC%10Ncc5cccc6))))))))CC5 InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3 KLPWBLUBMBDQRI-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 COC(C)=O;CC=CC;CN(C)C;cNC IMPPAT3_PHYID006001 CID_14478664 2-Ethyl-2-hydroxyhex-5-enol (2r)-2-ethyl-2-hydroxyhex-5-enol|(2s)-2-ethyl-2-hydroxyhex-5-enol CID_14478664 SCHEMBL10391909 C=CCCC(CO)(CC)O C=CCCCCO))CC))O InChI=1S/C8H16O2/c1-3-5-6-8(10,4-2)7-9/h3,9-10H,1,4-7H2,2H3 QCXGAQKMYYMESV-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID006002 CID_14478661 2-Ethyl-2,3-epoxypropanol (2r)-2-ethyl-2,3-epoxypropanol|(2s)-2-ethyl-2,3-epoxypropanol CID_14478661 SCHEMBL1467145 CCC1(CO)CO1 CCCCO))CO3 InChI=1S/C5H10O2/c1-2-5(3-6)4-7-5/h6H,2-4H2,1H3 NXPXQOGPODGJKY-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1(C)CO1;CO IMPPAT3_PHYID006003 CID_25109979 10-Bromostrictosidine 10-bromostrictosidine CID_25109979 C=C[C@@H]1[C@@H](OC=C([C@H]1C[C@@H]1NCCc2c1[nH]c1c2cc(cc1)Br)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@@H][C@@H]OC=C[C@H]6C[C@@H]NCCcc6[nH]cc5cccc6))Br))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H33BrN2O9/c1-3-13-15(9-19-21-14(6-7-29-19)16-8-12(28)4-5-18(16)30-21)17(25(35)36-2)11-37-26(13)39-27-24(34)23(33)22(32)20(10-31)38-27/h3-5,8,11,13,15,19-20,22-24,26-27,29-34H,1,6-7,9-10H2,2H3/t13-,15-,19-,20+,22+,23-,24+,26-,27-/m0/s1 HQYCZHDFIMDLAN-QAVNHIQOSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CNC;c[nH]c;cBr;CO IMPPAT3_PHYID006004 CID_25109977 10-Chlorostrictosidine 10-chlorostrictosidine CID_25109977 C=C[C@@H]1[C@@H](OC=C([C@H]1C[C@@H]1NCCc2c1[nH]c1c2cc(cc1)Cl)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@@H][C@@H]OC=C[C@H]6C[C@@H]NCCcc6[nH]cc5cccc6))Cl))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H33ClN2O9/c1-3-13-15(9-19-21-14(6-7-29-19)16-8-12(28)4-5-18(16)30-21)17(25(35)36-2)11-37-26(13)39-27-24(34)23(33)22(32)20(10-31)38-27/h3-5,8,11,13,15,19-20,22-24,26-27,29-34H,1,6-7,9-10H2,2H3/t13-,15-,19-,20+,22+,23-,24+,26-,27-/m0/s1 STDXSZDVENMCIG-QAVNHIQOSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CNC;c[nH]c;cCl;CO IMPPAT3_PHYID006005 CID_21627987 methyl (1S,10S,12S,13E)-13-ethylidene-4-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate 10-hydroxy desacetyl-akuammiline|10-hydroxy-deacetylakuammiline|10-hydroxy-desacetyl-akuammiline CID_21627987 COC(=O)C1(CO)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cc(O)cc5 COC=O)CCO))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))ccO)cc6 InChI=1S/C21H24N2O4/c1-3-12-10-23-7-6-20-15-8-13(25)4-5-16(15)22-18(20)17(23)9-14(12)21(20,11-24)19(26)27-2/h3-5,8,14,17,24-25H,6-7,9-11H2,1-2H3/b12-3-/t14?,17-,20?,21?/m0/s1 CPAUEKXFXGFLCO-KTYHQEAQSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 COC(C)=O;CO;cN=C(C)C;CN(C)C;C/C=C(/C)C;cO IMPPAT3_PHYID006006 CID_25109978 10-Methylstrictosidine 10-methylstrictosidine CID_25109978 CHEMBL401802 ZINC000029045924 C=C[C@@H]1[C@@H](OC=C([C@H]1C[C@@H]1NCCc2c1[nH]c1c2cc(cc1)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@@H][C@@H]OC=C[C@H]6C[C@@H]NCCcc6[nH]cc5cccc6))C))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H36N2O9/c1-4-14-16(10-20-22-15(7-8-29-20)17-9-13(2)5-6-19(17)30-22)18(26(35)36-3)12-37-27(14)39-28-25(34)24(33)23(32)21(11-31)38-28/h4-6,9,12,14,16,20-21,23-25,27-34H,1,7-8,10-11H2,2-3H3/t14-,16-,20-,21+,23+,24-,25+,27-,28-/m0/s1 HNVIJOZSJHJKHW-QUFAZMNRSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 CO;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CNC;c[nH]c IMPPAT3_PHYID006007 CID_102494047 12-Bromo-19,20-dihydroakuammicine 12-bromo-19,20-dihydroakuammicine CID_102494047 CC[C@@H]1CN2CCC34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1Br)C(=O)OC CC[C@@H]CNCCC[C@@H]5C[C@@H]9C=C6Ncc9cccc6Br)))))))))C=O)OC InChI=1S/C20H23BrN2O2/c1-3-11-10-23-8-7-20-13-5-4-6-14(21)17(13)22-18(20)16(19(24)25-2)12(11)9-15(20)23/h4-6,11-12,15,22H,3,7-10H2,1-2H3/t11-,12+,15+,20?/m1/s1 BEXFFFOCSSEUMG-SDPVTAKPSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 CN(C)C;cNC(=C(C(=O)OC)C)C;cBr IMPPAT3_PHYID006008 CID_101549412 12-Chloro-19,20-dihydroakuammicine 12-chloro-19,20-dihydroakuammicine CID_101549412 CC[C@@H]1CN2CCC34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1Cl)C(=O)OC CC[C@@H]CNCCC[C@@H]5C[C@@H]9C=C6Ncc9cccc6Cl)))))))))C=O)OC InChI=1S/C20H23ClN2O2/c1-3-11-10-23-8-7-20-13-5-4-6-14(21)17(13)22-18(20)16(19(24)25-2)12(11)9-15(20)23/h4-6,11-12,15,22H,3,7-10H2,1-2H3/t11-,12+,15+,20?/m1/s1 OIVLIKMGMKQIKV-SDPVTAKPSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 CN(C)C;cNC(=C(C(=O)OC)C)C;cCl IMPPAT3_PHYID006009 CID_25109982 12-Chlorotabersonine 15-chlorotabersonine CID_25109982 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(cc3)Cl COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6))Cl InChI=1S/C21H23ClN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1 QMJJGRGLYVTKPN-ACRUOGEOSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cNC(=C(C(=O)OC)C)C;CC=CC;CN(C)C;cCl IMPPAT3_PHYID006010 CID_443326 16-Hydroxytabersonine 16-hydroxytabersonine CID_443326 CHEMBL2011510 CHEBI:17699 ZINC000056871354 SCHEMBL4131340 MolPort-035-705-676 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)ccc(c3)O COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6)O InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1 FXUFRJQCBVSCRZ-ACRUOGEOSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cNC(=C(C(=O)OC)C)C;CC=CC;CN(C)C;cO IMPPAT3_PHYID006011 CID_439783 Deacetoxyvindoline 16-methoxy-2,3-dihydro-3-hydroxy-n-methyltabersonine|deacetoxyvindoline|desacetoxyvindoline CID_439783 CHEBI:16957 ZINC000004095905 COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2 COcccccc6)NC)[C@@H][C@]5CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6 InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1 WNKDGPXNFMMOEJ-RNJSZURPSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 cOC;cN(C)C;CN(C)C;CO;COC(C)=O;CC=CC IMPPAT3_PHYID006012 CID_440391 3-Hydroxy-16-methoxy-2,3-dihydrotabersonine 16-methoxy-2,3-dihydro-3-hydroxytabersonine CID_440391 CHEBI:18430 ZINC000004096464 COc1ccc2c(c1)N[C@@H]1[C@@]32CCN2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2 COcccccc6)N[C@@H][C@]5CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6 InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1 MLIQIRKAHMVCDD-MMGCJVFTSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 cOC;cNC;CN(C)C;CO;COC(C)=O;CC=CC IMPPAT3_PHYID006013 CID_5316334 methyl (9R,10R)-12-ethyl-4-[(13S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate 17-desacetoxyvinblastine|4-deacetoxyvinblastine|4-desacetoxyvinblastine CID_5316334 COc1cc2N[C@@H]3C4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C[C@]3(O)C(=O)OC)(CC)C=CC1 COcccN[C@@H]Cc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CC[C@]9O)C=O)OC)))))CC))C=CC6 InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-25H2,1-5H3/t26?,35-,36?,39?,40?,41?,42+,43-/m1/s1 IUQXBNZTRXACHI-IVKXJRDDSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cNC;CN(C)C;CO;CC=CC;c[nH]c IMPPAT3_PHYID006014 CID_70691524 Vandrikidine 19- acetoxy-11- hydroxytabersonine|19-acetoxy-11-hydroxytabersonine CID_70691524 CHEMBL2011513 ZINC000084615182 MolPort-035-705-680 COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)[C@H](O)C)C(=O)OC COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))[C@H]O)C))))C=O)OC InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1 ASAFZNAXYPDIJR-MCLJMYSDSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 cOC;cNC(=C(C(=O)OC)C)C;CN(C)C;CC=CC;CO IMPPAT3_PHYID006015 CID_179461 19-epi-3-Isoajmalicine 19-epi-3-isoajmalicine CID_179461 SCHEMBL17088324 COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@@H][C@@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19-/m1/s1 GRTOGORTSDXSFK-BMHLXIAXSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID006016 CID_179460 19-epi-Ajmalicine 19-epiajmalicine CID_179460 CHEMBL2079609 CHEBI:801 ZINC000053147421 SCHEMBL17088321 MolPort-035-705-640 COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@@H][C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19+/m1/s1 GRTOGORTSDXSFK-XIEZEKGWSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID006017 CID_138911117 19-O-acetylhorhammericine 19-o-acetyl-horhammericine CID_138911117 CHEBI:144376 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)([C@H](OC(=O)C)C)[C@H]1O[C@H]1C[NH+]2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)[C@H]OC=O)C)))C))[C@H]O[C@H]3C[NH+]7CC%10))))))))))cccc6 InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1 UHJSNZNSAVJLSA-TZQKRGQNSA-O C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CC[NH+]2CC4OC4C(C1)C23 cNC(=C(C(=O)OC)C)C;CC(=O)OC;C[C@@H]1O[C@@H]1C;C[NH+](C)C IMPPAT3_PHYID006018 CID_11023792 methyl (1R,11S,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate 19,20-dihydroakuammicine CID_11023792 CHEMBL3103111 ZINC000013309611 CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C(=O)OC CC[C@@H]CNCC[C@@][C@@H]5C[C@@H]9C=C6Ncc9cccc6))))))))C=O)OC InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h4-7,12-13,16,21H,3,8-11H2,1-2H3/t12-,13+,16+,20-/m1/s1 STLBWCPHVBDPBV-AFTNEDFKSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 CN(C)C;cNC(=C(C(=O)OC)C)C IMPPAT3_PHYID006019 CID_11105955 5-Isopropyl-4-methoxy-2-methylphenol 2-hydroxy-5-methoxy-p-cymene CID_11105955 COc1cc(C)c(cc1C(C)C)O COcccC)ccc6CC)C))))O InChI=1S/C11H16O2/c1-7(2)9-6-10(12)8(3)5-11(9)13-4/h5-7,12H,1-4H3 NXUKKIRUGGHAKL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID006020 CID_443361 Cathenamine 20,21-didehydroajmalicine|cathenamine CID_443361 CHEBI:3472 SCHEMBL23675909 COC(=O)C1=CO[C@H](C2=CN3[C@@H](C[C@H]12)c1[nH]c2c(c1CC3)cccc2)C COC=O)C=CO[C@H]C=CN[C@@H]C[C@H]%106))c[nH]ccc5CC9)))cccc6))))))))))))C InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 BXTHVTLKWJZGAA-ODYMNIRHSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3C=C2CO1 COC(=O)C(=COC)C;CN(C)C=C(C)C;c[nH]c IMPPAT3_PHYID006021 CID_193567 24-Methyldesmosterol 24-methylcholesta-5-24(25)-dien-3-beta-ol|24-methyldesmosterol CID_193567 CHEBI:172991 ZINC000031539625 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C(C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=CC)C))C))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 YTFTXKBJICNYCV-PXBBAZSNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006022 CID_13982110 28-Norcastasterone 28-norcastasterone CID_13982110 ZINC000120412729 SCHEMBL11235654 CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C CCC[C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))O))O)))C InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1 YNZRNENZMVIPBX-SCLBUMFYSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CC(=O)C;CO IMPPAT3_PHYID006023 CID_14353979 3-Dehydroteasterone 3-dehydroteasterone CID_14353979 CHEBI:20000 ZINC000030729779 SCHEMBL2167516 O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C O=CCC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 SVBMASFUJDIDJC-XFJIFGBKSA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21 CC(=O)C;CO IMPPAT3_PHYID006024 CID_59706266 methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate 4-deacetylvincristine CID_59706266 SCHEMBL14177989 COc1cc2N(C=O)[C@@H]3[C@@]4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)O)(CC)C=CC1 COcccNC=O))[C@@H][C@@]c5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))O))CC))C=CC6 InChI=1S/C44H54N4O9/c1-6-40(53)21-26-22-43(38(51)56-4,34-28(13-17-46(23-26)24-40)27-11-8-9-12-31(27)45-34)30-19-29-32(20-33(30)55-3)48(25-49)36-42(29)15-18-47-16-10-14-41(7-2,35(42)47)37(50)44(36,54)39(52)57-5/h8-12,14,19-20,25-26,35-37,45,50,53-54H,6-7,13,15-18,21-24H2,1-5H3/t26?,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1 YIQATJBOCJPFCF-KPKUDKDBSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CO;cOC;COC(C)=O;cN(C=O)C;CN(C)C;CC=CC;c[nH]c IMPPAT3_PHYID006025 CID_9798666 Cryptochlorogenic acid 4-caffeoylquinic acid|4-o-caffeoylquinic acid|cryptochlorogenic acid|4-O-caffeoylquinic acid|cryptochlorogenic acid|4-caffeoylquinic acid CID_9798666 ZINC000031154929 O=C(OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=COC[C@H]O)CCC[C@H]6O)))O)C=O)O)))))))/C=C/cccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1 GYFFKZTYYAFCTR-AVXJPILUSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID006026 CID_11953961 4,21-Dehydrocorynantheine aldehyde 4,21-dehydrocorynantheine aldehyde CID_11953961 CHEBI:1737 C=C[C@H]1C=[N+]2CCc3c([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)[nH]c1c3cccc1 C=C[C@H]C=[N+]CCcc[C@@H]6C[C@@H]%10/C=C/O))/C=O)OC)))))))[nH]cc5cccc6 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 ALAYFJAHDKALQW-AXHNFQJDSA-O C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 C1=[N+]2CCc3c([nH]c4ccccc34)C2CCC1 C=CC;C[N+](=CC)C;COC(=O)/C(C)=C\O;c[nH]c IMPPAT3_PHYID006027 CID_5280619 4,21-Dehydrogeissoschizine 4,21-dehydrogeissoschizine CID_5280619 CHEBI:17294 ZINC000100066744 SCHEMBL23658250 COC(=O)/C(=C\O)/[C@H]1C[C@@H]2[N+](=C/C/1=C/C)CCc1c2[nH]c2c1cccc2 COC=O)/C=C\O))/[C@H]C[C@@H][N+]=C/C/6=C/C))))CCcc6[nH]cc5cccc6 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 CUHFIPBCFIPFJM-JXSBNBLESA-O CC1CCC2C(CCC3C4CCCCC4CC23)C1 CC1CCC2C3NC4CCCCC4C3CCN2C1 C=C1C=[N+]2CCc3c([nH]c4ccccc34)C2CC1 COC(=O)/C(C)=C\O;C/C=C(\C)C=[N+](C)C;c[nH]c IMPPAT3_PHYID006028 CID_71315502 methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-(trideuteriomethoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate 4'-deoxyleurosidine CID_71315502 CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC([2H])([2H])[2H])c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 CC[C@@H]CNCCcc[C@@]C[C@@H]C%11)C9)))C=O)OC[2H])[2H])[2H]))))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38-,39+,40-,43+,44+,45-,46-/m0/s1/i6D3 AGKYIOIIEPFTEV-MMALCCGMSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CN(C)C;CC=CC;CO;COC(C)=O;CC(=O)OC;c[nH]c;cOC;cN(C)C IMPPAT3_PHYID006029 CID_161300 Isoleurosine 4'-deoxyvinblastine|isoleurosine|4'-deoxyvinblastine CID_161300 ZINC000169737298 CC[C@H]1CN2CCc3c([C@@](C[C@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 CC[C@H]CNCCcc[C@@]C[C@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39-,40-,43-,44-,45+,46+/m1/s1 AGKYIOIIEPFTEV-XAYRGYGFSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CN(C)C;CC=CC;CO;COC(C)=O;CC(=O)OC;c[nH]c;cOC;cN(C)C IMPPAT3_PHYID006030 CID_77158 5-Bromotryptamine 5-bromotryptamine CID_77158 CHEMBL1288717 ZINC000000403685 SCHEMBL1520598 MolPort-001-788-648 NCCc1c[nH]c2c1cc(Br)cc2 NCCcc[nH]cc5ccBr)cc6 InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 CGHUQJRRADEHTQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;cBr;c[nH]c IMPPAT3_PHYID006031 CID_77379 5-Chlorotryptamine 5-chlorotryptamine CID_77379 CHEMBL1288716 ZINC000000077277 SCHEMBL626030 MolPort-001-791-100 NCCc1c[nH]c2c1cc(Cl)cc2 NCCcc[nH]cc5ccCl)cc6 InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 FVQKQPVVCKOWLM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;cCl;c[nH]c IMPPAT3_PHYID006032 CID_15760 5-Methyltryptamine 5-methyltryptamine CID_15760 CHEMBL331241 CHEBI:125675 ZINC000000066085 SCHEMBL1129793 NCCc1c[nH]c2c1cc(C)cc2 NCCcc[nH]cc5ccC)cc6 InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 PYOUAIQXJALPKW-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;c[nH]c IMPPAT3_PHYID006033 CID_5280633 Neochlorogenic acid 5-o-caffeoylquinic-acid|neo-chlorogenic-acid|neochlorogenic acid|Neochlorogenic acid|neo-chlorogenic acid|neochlorogenic|5-o-caffeoylquinic acid|chlorogenic acid, neo CID_5280633 CHEMBL249450 CHEBI:16384 ZINC000004096248 O4601UER1Z SCHEMBL13567302 MolPort-001-740-201 O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]C[C@]O)C[C@H][C@@H]6O))O)))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID006034 CID_16061347 6-Oxocampestanol 6-oxocampestanol CID_16061347 CHEBI:20747 ZINC000030729754 SCHEMBL1517834 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1 NBJZGNFIZZWBOJ-JSHJXQBASA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID006035 CID_145709 1H-Indole-3-ethanamine, 7-chloro- 7-chlorotryptamine CID_145709 CHEMBL3330643 ZINC000006093913 SCHEMBL2535159 NCCc1c[nH]c2c1cccc2Cl NCCcc[nH]cc5cccc6Cl InChI=1S/C10H11ClN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2 QKRNGBURTLCWBQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;cCl;c[nH]c IMPPAT3_PHYID006036 CAS_1010839-82-3 7,3' -O-dimethylcyanidin 3-o-robinobioside 7,3' -o-dimethylcyanidin 3-o-robinobioside COc1cc(ccc1O)c1[o+]c2cc(OC)cc(c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))c[o+]cccOC))ccc6cc%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C29H34O15/c1-11-21(32)23(34)25(36)28(41-11)40-10-20-22(33)24(35)26(37)29(44-20)43-19-9-14-16(31)7-13(38-2)8-17(14)42-27(19)12-4-5-15(30)18(6-12)39-3/h4-9,11,20-26,28-29,32-37H,10H2,1-3H3,(H-,30,31)/p+1/t11-,20+,21-,22-,23+,24-,25+,26+,28+,29+/m0/s1 OBEOZGMFECCNTA-WBUBJGKESA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 cOC;CO;cO;c[o+]c;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID006037 CID_441777 Rosinidin 7,3'-o-dimethylcyanidin|rosinidin CID_441777 CHEBI:8893 ZINC000000897732 COc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)OC)O COcccO)ccc6)[o+]ccc6)O))cccccc6)OC)))O InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1 GNONHFYAESLOCB-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c IMPPAT3_PHYID006038 CID_6100671 Ajmaline ajmaline|raugalline CID_6100671 ZINC000000898188 1PON08459R MolPort-006-069-263 CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]O)[C@][C@H]7NC)cc5cccc6))))))))C5 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 CJDRUOGAGYHKKD-RQBLFBSQSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@@H](O)N(C)C;CO;cN(C)C IMPPAT3_PHYID006039 CID_9977936 Akuammiline akuammiline CID_9977936 MolPort-039-338-257 COC(=O)C1(COC(=O)C)[C@@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5 COC=O)CCOC=O)C))))[C@@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6 InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17?,19-,22?,23?/m0/s1 QBHALCZZZWCCLV-KDXAUCRISA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 COC(C)=O;cN=C(C)C;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID006040 CID_5462421 Antirhine anthirine|antirhine|rhazinine|antirhine|Rhazinine CID_5462421 CHEBI:2764 ZINC000004097850 MolPort-039-141-793 OC[C@@H]([C@H]1CCN2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C OC[C@@H][C@H]CCN[C@@H]C6)c[nH]ccc5CC9)))cccc6)))))))))))))C=C InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 RYMNVEAAYOFGCI-DEYYWGMASA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO;CN(C)C;c[nH]c;C=CC IMPPAT3_PHYID006041 CID_101115386 Anthocyanin 1 anthocyanin 1 CID_101115386 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(c(c5)O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](COC(=O)C=Cc4ccc(c(c4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]COC=O)C=Ccccccc6)O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O[C@H]O[C@@H]COC=O)C=Ccccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C78H88O44/c79-23-45-54(90)60(96)67(103)74(116-45)112-41-21-33(82)20-40-35(41)22-44(71(111-40)32-8-13-36(83)39(86)19-32)115-78-72(122-77-70(106)64(100)58(94)49(120-77)27-108-53(89)16-7-31-4-12-38(85)43(18-31)114-76-69(105)62(98)56(92)47(25-81)118-76)65(101)59(95)50(121-78)28-109-51(87)14-5-29-1-9-34(10-2-29)110-73-66(102)63(99)57(93)48(119-73)26-107-52(88)15-6-30-3-11-37(84)42(17-30)113-75-68(104)61(97)55(91)46(24-80)117-75/h1-22,45-50,54-70,72-81,90-106H,23-28H2,(H4-,82,83,84,85,86,88,89)/p+1/b14-5+/t45-,46+,47-,48-,49+,50-,54-,55+,56-,57-,58+,59-,60+,61-,62+,63+,64-,65+,66-,67-,68+,69-,70+,72-,73-,74-,75+,76-,77-,78-/m1/s1 RGVQQOWPZHERDC-WVYMXQQSSA-O CC(CCC1CCCC(CC2CCCCC2)C1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCC(CC4CCCC(CCC(C)CCC5CCCC(CC6CCCCC6)C5)C4)C(CC4CC5C(CC6CCCCC6)CCCC5CC4C4CCCCC4)C3)CC2)C1 OC(CCC1CCCC(OC2CCCCO2)C1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCC(OC4CCCC(COC(O)CCC5CCCC(OC6CCCCO6)C5)O4)C(OC4CC5C(OC6CCCCO6)CCCC5OC4C4CCCCC4)O3)CC2)O1 O=C(C=Cc1cccc(OC2CCCCO2)c1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCC(OC4CCCC(COC(=O)C=Cc5cccc(OC6CCCCO6)c5)O4)C(Oc4cc5c(OC6CCCCO6)cccc5[o+]c4-c4ccccc4)O3)cc2)O1 CO;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;cC=CC(=O)OC;cO[C@H](C)OC;CO[C@H](C)OC;c[o+]c IMPPAT3_PHYID006042 CID_5320486 Gomezine gomezine|apparicine|apparicine|tabernoschizine CID_5320486 C/C=C/1\CN2CCC1C(=C)c1c(C2)c2c([nH]1)cccc2 C/C=C\CNCCC\6C=C)ccC8)cc[nH]5)cccc6 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+ LCVACABZTLIWCE-QLKAYGNNSA-N CC1CC2CCC1C(C)C1CC3CCCCC3C1C2 CC1CN2CCC1C(C)C1NC3CCCCC3C1C2 C=C1CN2CCC1C(=C)c1[nH]c3ccccc3c1C2 C/C=C(\C)C;CN(C)C;cC(=C)C;c[nH]c IMPPAT3_PHYID006043 CID_430502 Bis-vds bis(n-ethylidene vindesine)disulfide CID_430502 COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)NCCSSCCNC(=O)C2(O)C3N(C)c4c(C53CCN3C5C(C2O)(CC)C=CC3)cc(c(c4)OC)C2(CC3CN(CCc4c2[nH]c2c4cccc2)CC(C3)(O)CC)C(=O)OC)O)(CC)C=CC1 COcccNC)CCc5cc9CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)NCCSSCCNC=O)CO)CNC)ccC5CCNC5CC%12O))CC))C=CC6)))))))))cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))))))))))))))O))CC))C=CC6 InChI=1S/C90H116N10O14S2/c1-11-81(107)45-53-47-87(79(105)113-9,69-57(25-35-97(49-53)51-81)55-21-15-17-23-63(55)93-69)61-41-59-65(43-67(61)111-7)95(5)73-85(59)29-37-99-33-19-27-83(13-3,71(85)99)75(101)89(73,109)77(103)91-31-39-115-116-40-32-92-78(104)90(110)74-86(30-38-100-34-20-28-84(14-4,72(86)100)76(90)102)60-42-62(68(112-8)44-66(60)96(74)6)88(80(106)114-10)48-54-46-82(108,12-2)52-98(50-54)36-26-58-56-22-16-18-24-64(56)94-70(58)88/h15-24,27-28,41-44,53-54,71-76,93-94,101-102,107-110H,11-14,25-26,29-40,45-52H2,1-10H3,(H,91,103)(H,92,104) VSRQTVODHBWBAZ-UHFFFAOYSA-N CC(CCCCCCCCC(C)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32)C1CC2CCCC3CCC4(C5CC(C6CC7CCCC(CCC8C9CCCCC9CC68)C7)CCC5CC14)C32 OC(NCCSSCCNC(O)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23)C1CC2CCCN3CCC4(C5CC(C6CC7CCCN(CCC8C9CCCCC9NC68)C7)CCC5NC14)C23 O=C(NCCSSCCNC(=O)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23)C1CC2C=CCN3CCC4(c5cc(C6CC7CCCN(CCc8c6[nH]c6ccccc86)C7)ccc5NC14)C23 cOC;cN(C)C;CN(C)C;c[nH]c;CO;COC(C)=O;CNC(C)=O;CSSC;CC=CC IMPPAT3_PHYID006044 CID_15341086 Cathasterone catasterone|cathasterone CID_15341086 CHEBI:23057 ZINC000030729763 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H](C[C@H](C(C)C)C)O)C)C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]C[C@H]CC)C))C)))O))C))))))C)))))))))C InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 JSVPGVHCEQDJCZ-VGEHDTSWSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID006045 CID_5354833 (Z)-Non-2-enal cis-2-nonenal|nonenal|2-nonenal,(z)|(z)-2-nonenal CID_5354833 ZINC000070450810 ARM1W3309Z SCHEMBL891583 CCCCCC/C=C\C=O CCCCCC/C=C\C=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7- BSAIUMLZVGUGKX-FPLPWBNLSA-N C/C=C\C=O IMPPAT3_PHYID006046 CID_6428553 (2Z,4E)-deca-2,4-dienal cis, trans-2,4-decadienal|(z,e )-2,4-decadienal CID_6428553 ZINC000013551427 SCHEMBL5183947 MolPort-009-018-950 CCCCC/C=C/C=C\C=O CCCCC/C=C/C=C\C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8- JZQKTMZYLHNFPL-MUIOLIGRSA-N C/C=C/C=C\C=O IMPPAT3_PHYID006047 CID_12106224 (2Z,6E)-2,6-Nonadienal cis, trans-2,6-nonadienal CID_12106224 ZINC000013551389 SCHEMBL1116445 CC/C=C/CC/C=C\C=O CC/C=C/CC/C=C\C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3+,8-7- HZYHMHHBBBSGHB-UTUPVWNLSA-N C/C=C/C;C/C=C\C=O IMPPAT3_PHYID006048 CID_5280536 4-Hydroxy-3-methoxycinnamaldehyde coniferaldehyde|coniferyl aldehyde|coniferyl aldehyde CID_5280536 CHEMBL242529 CHEBI:16547 ZINC000001529491 06TPT01AD5 SCHEMBL167835 MolPort-001-786-889 O=C/C=C/c1ccc(c(c1)OC)O O=C/C=C/cccccc6)OC)))O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ DKZBBWMURDFHNE-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC;cO IMPPAT3_PHYID006049 CID_3000320 Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)- corynantheine CID_3000320 ZINC000085909641 SCHEMBL3084853 MolPort-039-338-502 CO/C=C(/[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)\C(=O)OC CO/C=C/[C@H]C[C@@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6)))))))))))))))\C=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m0/s1 TZUGIFAYWNNSAO-CPHCKLLXSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO/C=C(/C)C(=O)OC;CN(C)C;C=CC;c[nH]c IMPPAT3_PHYID006050 CID_100953813 Cycloleurosine cycloleurosine CID_100953813 CC[C@]12C=CCN3[C@@H]2[C@@]2([C@H]([C@@]([C@@H]1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)[C@]1(C[C@H]2[C@H]4O[C@@]4(CC)CN4[C@@H]2[C@@]2(C1=Nc1c2cccc1)CC4)C(=O)OC)C)CC3 CC[C@@]C=CCN[C@@H]6[C@@][C@H][C@@][C@@H]%10OC=O)C))))O)C=O)OC))))Ncc5cccc6)OC)))[C@]C[C@H][C@H]O[C@@]3CC))CN[C@@H]7[C@@]C%11=Ncc5cccc6))))))))CC5)))))))))))C=O)OC))))))))C)))CC5 InChI=1S/C46H54N4O9/c1-8-41-15-12-18-49-19-17-44(36(41)49)28-21-29(32(55-5)22-31(28)48(4)37(44)46(54,40(53)57-7)38(41)58-25(3)51)45(39(52)56-6)23-26-33-43(27-13-10-11-14-30(27)47-35(43)45)16-20-50(33)24-42(9-2)34(26)59-42/h10-15,21-22,26,33-34,36-38,54H,8-9,16-20,23-24H2,1-7H3/t26-,33+,34-,36+,37-,38-,41-,42+,43-,44-,45+,46+/m1/s1 VNUBUMAYBIGPOP-KOBMCNAESA-N C1CCC2C(C1)CC1C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC3C4CC4CC4CCC21C43 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3C4OC4CN4CCC21C34 C1=CC2CCC3Nc4ccc(C5CC6C7OC7CN7CCC8(C5=Nc5ccccc58)C67)cc4C34CCN(C1)C24 CC=CC;CN(C)C;CC(=O)OC;CO;COC(C)=O;cN(C)C;cOC;C[C@@]1(C)O[C@@H]1C;cN=C(C)C IMPPAT3_PHYID006051 CID_6918015 Deacetylvinblastine deacetylvinblastine|Deacetyl vinblastine|deacetylvinblastine CID_6918015 CHEMBL3229065 ZINC000095627900 COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)O)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))O))CC))C=CC6 InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35+,36-,37-,40+,41-,42-,43+,44+/m1/s1 NDMPLJNOPCLANR-PETVRERISA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;c[nH]c;CC=CC IMPPAT3_PHYID006052 CID_56842220 Ercinaminine desacetylakuammiline|o-deacetylakuammiline CID_56842220 COC(=O)C1(CO)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5 COC=O)CCO))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15?,17-,20?,21?/m0/s1 XLHUHYFKFFGUFE-DFEAOJTBSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 COC(C)=O;CO;cN=C(C)C;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID006053 CID_134716658 Desoxycabufiline desoxycabufiline CID_134716658 CHEBI:141896 COc1cc2c(cc1c1cc3c(cc1OC)N([C@@H]1[C@]43CCN3C1C[C@H]([C@@H]4C(=O)OC)/C(=C\C)/C3)C)N(C13[C@]42CCN3C/C(=C\C)/[C@@H]([C@H]4C(=O)OC)CC1)C COcccccc6cccccc6OC))))N[C@@H][C@@]5CCNC6C[C@H][C@@H]8C=O)OC))))/C=C\C))/C6))))))))))C))))))))NC[C@@]5CCN5C/C=C\C))/[C@@H][C@H]8C=O)OC))))CC%10))))))))))C InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27?,34?,37+,38-,39-,42?,43-,44?/m0/s1 CVXODHBTCATAHB-LCYLASJLSA-N CC1CC2CCC34CC1CC2C3CC1CCC(C2CCC3C(C2)CC25CCC6CC32CCC5CC6C)CC14 CC1CN2CCC34CC1CC2C3NC1CCC(C2CCC3C(C2)NC25CCC6CC32CCN5CC6C)CC14 C=C1CN2CCC34CC1CC2C3Nc1ccc(-c2ccc3c(c2)NC25CCC6CC32CCN5CC6=C)cc14 cOC;cN(C)C(C)(C)N(C)C;C/C=C(\C)C;COC(C)=O;cN(C)C;CN(C)C;C/C=C(/C)C IMPPAT3_PHYID006054 CID_16219245 disodium;[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl] hydrogen phosphate diacyglycerol pyrophosphate CID_16219245 CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OP(=O)(O)[O-])[O-].[Na+].[Na+] CCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC)))))))))COP=O)OP=O)O)[O-])))[O-].[Na+].[Na+] InChI=1S/C19H38O11P2.2Na/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2;;/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24);;/q;2*+1/p-2/t17-;;/m1../s1 NSVFKVUKAYAUAV-ZEECNFPPSA-L [Na+];COC(C)=O;CC(=O)OC;COP(=O)([O-])OP(=O)([O-])O IMPPAT3_PHYID006055 CID_5316739 (16R)-Dihydrositsirikine dihydrositsirikine CID_5316739 CCC1CN2CCc3c(C2CC1C(C(=O)OC)CO)[nH]c1c3cccc1 CCCCNCCccC6CC%10CC=O)OC)))CO))))))[nH]cc5cccc6 InChI=1S/C21H28N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h4-7,13,16-17,19,22,24H,3,8-12H2,1-2H3 UHOKSUGCIDKRQZ-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CN(C)C;COC(C)=O;CO;c[nH]c IMPPAT3_PHYID006056 CID_8546 Pamoic acid embonic acid CID_8546 CHEMBL177880 CHEBI:50186 ZINC000000538152 7RRQ8QZ38N SCHEMBL5721 MolPort-000-563-821 OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O OC=O)cccccccc6cc%10O))CccO)cccc6cccc6)))))))C=O)O InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) WLJNZVDCPSBLRP-UHFFFAOYSA-N C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 c1ccc2c(Cc3cccc4ccccc34)cccc2c1 cC(=O)O;cO IMPPAT3_PHYID006057 CID_439666 Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)- geissoschizine CID_439666 COC(=O)C([C@H]1C[C@@H]2N(CC1=CC)CCc1c2[nH]c2c1cccc2)C=O COC=O)C[C@H]C[C@@H]NCC6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))C=O InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/t16-,17?,19-/m0/s1 AUOFTPXWUVYOOQ-VBIIVCKISA-N CC1CCC2C(CCC3C4CCCCC4CC23)C1 CC1CCC2C3NC4CCCCC4C3CCN2C1 C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 COC(C)=O;CN(C)C;CC=C(C)C;c[nH]c;CC=O IMPPAT3_PHYID006058 CID_14132344 1-O-vanilloyl-beta-D-glucose glucovanillic acid CID_14132344 CHEBI:71512 ZINC000013515843 OC[C@H]1O[C@@H](OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)cccccc6)OC)))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 YROOZUQRTLHXIO-DIACKHNESA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cOC;cO IMPPAT3_PHYID006059 CID_6452133 Glucovanillin glucovanillin CID_6452133 ZINC000004081510 H81U1KBS6E SCHEMBL1646303 MolPort-000-629-564 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 LPRNQMUKVDHCFX-RKQHYHRCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;cC=O IMPPAT3_PHYID006060 CID_44257022 Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside hirsutidin 3-o-(6-o-p-coumaroyl)glucoside CID_44257022 COc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H](C1O)O)O)c1cc(OC)c(c(c1)OC)O COcccO)ccc6)[o+]ccc6)O[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H]C6O))O))O)))))))cccOC))ccc6)OC)))O InChI=1S/C33H32O14/c1-41-19-12-21(35)20-14-25(32(45-22(20)13-19)17-10-23(42-2)28(37)24(11-17)43-3)46-33-31(40)30(39)29(38)26(47-33)15-44-27(36)9-6-16-4-7-18(34)8-5-16/h4-14,26,29-31,33,38-40H,15H2,1-3H3,(H2-,34,35,36,37)/p+1/t26?,29-,30+,31?,33-/m1/s1 ANJACDQGGDOPEE-XZBPFJBUSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 cOC;CO;cO;c[o+]c;cO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID006061 CID_44257023 Hirsutidin 3-glucoside hirsutidin 3-o-glucoside CID_44257023 CHEBI:169797 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))OC)))))))))C[C@H][C@@H]6O))O))O InChI=1S/C24H26O12/c1-31-11-6-13(26)12-8-17(35-24-22(30)21(29)20(28)18(9-25)36-24)23(34-14(12)7-11)10-4-15(32-2)19(27)16(5-10)33-3/h4-8,18,20-22,24-25,28-30H,9H2,1-3H3,(H-,26,27)/p+1/t18?,20-,21+,22?,24-/m1/s1 HOQYXINLVDTZAR-WXWBQYTQSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID006062 CID_443358 Horhammericine horhammericine CID_443358 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(C(O)C)C1OC1CN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CO)C))COC3CN7CC%10))))))))))cccc6 InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1 QVNXPWJNUKKMHP-SJSDVCPDSA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 cNC(=C(C(=O)OC)C)C;CO;CC1OC1C;CN(C)C IMPPAT3_PHYID006063 CID_269014 Horhammerinine horhammerinine CID_269014 COc1ccc2c(c1)NC1=C(CC3(C4C21CCN4CC1C3O1)C(O)C)C(=O)OC COcccccc6)NC=CCCCC96CCN5CCC9O3)))))))))CO)C))))C=O)OC InChI=1S/C22H26N2O5/c1-11(25)22-9-13(19(26)28-3)17-21(14-5-4-12(27-2)8-15(14)23-17)6-7-24(20(21)22)10-16-18(22)29-16/h4-5,8,11,16,18,20,23,25H,6-7,9-10H2,1-3H3 JHLKAIJXPRFWJH-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 cOC;cNC(=C(C(=O)OC)C)C;CN(C)C;CC1OC1C;CO IMPPAT3_PHYID006064 CID_82755 Hydroxytyrosol 3-4-dihydroxy-phenethyl-alcohol|34-dihydroxyphenylethanol|hydroxytyrosol|2-(3,4-dihydroxyphenyl)ethanol CID_82755 CHEMBL1950045 CHEBI:68889 ZINC000002379217 QEU0NE4O90 SCHEMBL44363 MolPort-006-328-652 OCCc1ccc(c(c1)O)O OCCcccccc6)O))O InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID006065 CID_44259395 Isorhamnetin 3-rhamnosyl-(1->2)-[glucosyl-(1->6)-glucoside] isorhamnetin-3-o-(6-o-rhamnosyl-glucoside) CID_44259395 OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)C([C@H]([C@@H]2O)O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C34H42O21/c1-10-20(39)24(43)28(47)33(50-10)55-31-26(45)22(41)18(9-49-32-27(46)25(44)21(40)17(8-35)52-32)53-34(31)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21+,22+,24?,25-,26-,27?,28-,31?,32+,33-,34-/m0/s1 CEELAVSPTLYCHG-PFWXSPLASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID006066 CID_6442678 Isovallesiachotamine isovallesiachotamine|Isovallesiachotamine CID_6442678 CHEMBL449796 MolPort-039-338-597 COC(=O)C1=CN2CCc3c([C@@H]2C[C@H]1/C(=C/C)/C=O)[nH]c1c3cccc1 COC=O)C=CNCCcc[C@@H]6C[C@H]%10/C=C/C))/C=O))))))[nH]cc5cccc6 InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m0/s1 NTVLUSJWJRSPSM-AHHXMMTISA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 C1=CN2CCc3c([nH]c4ccccc34)C2CC1 COC(=O)C(=CN(C)C)C;C/C=C(/C)C=O;c[nH]c IMPPAT3_PHYID006067 CID_161336 Strictosidine isovincoside|strictosidine CID_161336 CHEMBL402211 CHEBI:17559 ZINC000029046041 SCHEMBL8322946 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2NCCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@@H]NCCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 XBAMJZTXGWPTRM-NTXHKPOFSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;CNC;c[nH]c IMPPAT3_PHYID006068 CID_44559354 methyl (1R,9R,10S,12R,19R)-11-acetyloxy-12-ethyl-3-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-oxido-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate leurosidine-nb-oxide CID_44559354 CHEMBL524689 COc1cc2N(C)[C@@H]3[C@@]4(c2c(c1)[C@]1(C[C@@H]2C[C@](O)(CC)C[N+](C2)(CCc2c1[nH]c1c2cccc1)[O-])C(=O)OC)CCN1[C@H]4[C@@](C([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9)[C@]C[C@@H]C[C@]O)CC))C[N+]C6)CCcc%11[nH]cc5cccc6)))))))))))[O-])))))))C=O)OC))))))CCN[C@H]5[C@@]C[C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H58N4O10/c1-8-42(54)23-28-24-45(40(52)58-6,36-31(15-20-50(56,25-28)26-42)30-13-10-11-14-33(30)47-36)32-21-29(57-5)22-34-35(32)44-17-19-49-18-12-16-43(9-2,37(44)49)39(60-27(3)51)46(55,41(53)59-7)38(44)48(34)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39?,42+,43+,44+,45-,46-,50?/m0/s1 VUJJODOHYGFANA-OIYSDROBSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCCC4CC5CCC6CCCC7CCC5(C67)C43)CC(C1)C2 C1CCC2C(C1)NC1C2CCN2CCCC(CC1C1CCCC3NC4CCC5CCCN6CCC4(C31)C56)C2 C1=CC2CCC3Nc4cccc(C5CC6CCC[NH+](CCc7c5[nH]c5ccccc75)C6)c4C34CCN(C1)C24 cOC;cN(C)C;CO;C[N+]([O-])(C)C;c[nH]c;COC(C)=O;CN(C)C;CC=CC IMPPAT3_PHYID006069 CID_71308234 Malvidin-3-O-(6-p-coumaroyl)glucoside malvidin 3-o-(6-o-p-coumaroyl)glucoside CID_71308234 COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)O COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)/C=C/cccccc6))O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))O InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1 HXQOVGDXCHFLOP-VNAFEJHWSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 cOC;cO;CO;c[o+]c;cO[C@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID006070 CID_100933832 Methylvingramine methylvingramine CID_100933832 C/C=C/1\CN2CC[C@]34[C@@H]([C@H]1CC[C@@]23N(C)c1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC C/C=C\CNCC[C@][C@@H][C@H]\8CC[C@@]96NC)cc9cccc6C))cccc[C@H]C=O)OC)))[C@@H][C@@H]CN[C@H]c8nc%11cc%15OC)))))C)))[C@H]6O[C@H]7C)))))C=O)CC)C)))))))))))))OC)))))))))))C=O)OC InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1 DHCRCOKIINJIEP-HNMUMXCFSA-N CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5C(CC6C7CCC6C5CC7)C3C2)CCC14 CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5C(CC6C7CNC5C6OC7)C3C2)CCC14 C=C1CN2CCC34CC1CCC23Nc1cc(-c2ccc3[nH]c5c(c3c2)CC2C3CNC5C2OC3)ccc14 C/C=C(\C)C;CC(=O)N(C)C;cN(C)[C@@](C)(C)N(C)C;cn(C)c;cOC;COC;COC(C)=O IMPPAT3_PHYID006071 CID_11121714 (+)-Minovincine minovincine CID_11121714 ZINC000038275862 COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@@](C1)(CCCN2CC4)C(=O)C)cccc3 COC=O)C=CNcc[C@@]5[C@H][C@@]C9)CCCN6CC9))))))C=O)C)))))cccc6 InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19-,20-,21-/m1/s1 DAWIIFABKVMRDV-NJDAHSKKSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C;CC(C)=O IMPPAT3_PHYID006072 CID_443401 Minovincinine minovincinine CID_443401 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)C(O)C)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))CO)C)))))cccc6 InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13?,19-,20-,21-/m0/s1 BKMGDPNQILJWLI-VFZBCNBRSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CN(C)C;CO IMPPAT3_PHYID006073 CID_429018 N-beta-Hydroxyethyl-vds, sulfate salt n-beta-hydroxyethyl-vindesine CID_429018 OS(=O)(=O)O.OCCNC(=O)C1(O)C(O)C2(CC)C=CCN3C2C2(C1N(C)c1c2cc(c(c1)OC)C1(CC2CN(CCc4c1[nH]c1c4cccc1)CC(C2)(O)CC)C(=O)OC)CC3 OS=O)=O)O.OCCNC=O)CO)CO)CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))CC5 InChI=1S/C45H59N5O8.H2O4S/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51;1-5(2,3)4/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53);(H2,1,2,3,4) UKYLHZRUKZEFQV-UHFFFAOYSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 O=S(=O)(O)O;CO;CNC(C)=O;CC=CC;CN(C)C;cN(C)C;cOC;c[nH]c;COC(C)=O IMPPAT3_PHYID006074 CID_442428 Naringin naringin|Naringin CID_442428 CHEMBL451532 CHEBI:28819 ZINC000008143604 N7TD9J649B SCHEMBL23432 MolPort-001-742-592 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)O[C@@H]CC6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 DFPMSGMNTNDNHN-ZPHOTFPESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID006075 CID_70547 N-Acetyltryptamine n-2-1h-indol-3-ylethylacetamide|nb-acetyltryptamine CID_70547 CHEMBL33171 CHEBI:55515 ZINC000000174849 SCHEMBL468850 MolPort-001-739-474 CC(=O)NCCc1c[nH]c2c1cccc2 CC=O)NCCcc[nH]cc5cccc6 InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) NVUGEQAEQJTCIX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c;CNC(C)=O IMPPAT3_PHYID006076 CID_102079780 Pelankine pelankine CID_102079780 C/C=C/1\CN2CCC34C(C1CCC23N(C)c1c4cc2c(c1)c1c(o2)cc2c(c1)C13CCN4C(C1N2C)CC(C3C(=O)OC)C1(C4)OC1C)C(=O)OC C/C=C\CNCCCCC\8CCC96NC)cc9cccc6)cco5)cccc6)CCCNCC6N9C)))CCC8C=O)OC))))CC6)OC3C))))))))))))))))))))))))))C=O)OC InChI=1S/C42H48N4O6/c1-7-22-19-46-13-11-40-27-17-32-25(15-30(27)44(4)42(40,46)9-8-23(22)34(40)37(47)49-5)24-14-26-29(18-33(24)51-32)43(3)36-31-16-28-35(38(48)50-6)39(26,36)10-12-45(31)20-41(28)21(2)52-41/h7,14-15,17-18,21,23,28,31,34-36H,8-13,16,19-20H2,1-6H3/b22-7+ GCALWROHTSRPCZ-QPJQQBGISA-N CC1CC2CCC34CC1CCC23CC1CC2C(CC3CC5CC6C7CC8CC6(CCC7CC86CC6)C5CC32)CC14 CC1CN2CCC34CC1CCC23NC1CC2C(CC14)OC1CC3NC4C5CC6CC4(CCN5CC64CO4)C3CC12 C=C1CN2CCC34CC1CCC23Nc1cc2c(cc14)oc1cc3c(cc12)C12CCN4CC5(CO5)C(CC4C1N3)C2 C/C=C(\C)C;cN(C)C;cN(C)C(C)(C)N(C)C;COC(C)=O;CC1OC1(C)C;coc;CN(C)C IMPPAT3_PHYID006077 CID_441774 Petunidin petunidin CID_441774 CHEMBL1275624 CHEBI:75318 ZINC000003954302 SCHEMBL21650 COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O)O COcccccc6O))O)))c[o+]cccO)ccc6cc%10O))))O InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 AFOLOMGWVXKIQL-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c IMPPAT3_PHYID006078 CID_72193655 petunidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside) petunidin 3-o-(6-o-p-coumaroyl)glucoside CID_72193655 CHEBI:75709 ZINC000096015187 COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]O[C@H]COC=O)/C=C\cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1 KTFQEFWNLAUGAX-VEZAKBLNSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 cOC;cO;CO;c[o+]c;cO[C@@H](C)OC;c/C=C\C(=O)OC IMPPAT3_PHYID006079 CID_20756463 Phytochelatin phytochelatin CID_20756463 SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+] SCCC=O)NCC=O)[O-])))))NC=O)CCCC=O)[O-]))[NH3+] InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1 RWSXRVCMGQZWBV-UHFFFAOYSA-M CS;CNC(C)=O;CC(=O)[O-];C[NH3+] IMPPAT3_PHYID006080 CID_71768191 Preakuammicine preakuammicine CID_71768191 ZINC000205357954 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@](CO)(C(=O)OC)C3=Nc1c4cccc1 C/C=C/CNCC[C@@][C@@H]5C[C@@H]/9[C@]CO))C=O)OC)))C6=Ncc9cccc6 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1 DSOCELULQRKOMA-OQTQPSEISA-N CC1CC2CCC34C(CC1CC23)CC1CCCCC14 CC1CN2CCC34C(CC1CC23)NC1CCCCC14 C=C1CN2CCC34C(=Nc5ccccc53)CC1CC24 C/C=C(/C)C;CN(C)C;CO;COC(C)=O;cN=C(C)C IMPPAT3_PHYID006081 CID_5378966 Precondylocarpine precondylocarpine CID_5378966 C/C=C\1/C2CCN3C1C1(C(=Nc4c1cccc4)C2(CO)C(=O)OC)CC3 C/C=C/CCCNC/6CC=Ncc5cccc6)))))))C8CO))C=O)OC)))))CC5 InChI=1S/C21H24N2O3/c1-3-13-14-8-10-23-11-9-20(17(13)23)15-6-4-5-7-16(15)22-18(20)21(14,12-24)19(25)26-2/h3-7,14,17,24H,8-12H2,1-2H3/b13-3- KZCSMXZSWDQLPI-DXNYSGJVSA-N CC1C2CCC3CCC4(C(C2)CC2CCCCC24)C31 CC1C2CCN3CCC4(C(C2)NC2CCCCC24)C13 C=C1C2CCN3CCC4(C(=Nc5ccccc54)C2)C13 C/C=C(/C)C;CN(C)C;cN=C(C)C;CO;COC(C)=O IMPPAT3_PHYID006082 CID_65747 Reserpic acid reserpic acid CID_65747 CHEMBL411716 CHEBI:46690 ZINC000004245692 K6L9W0QP1W SCHEMBL571464 CO[C@H]1[C@H](O)C[C@H]2[C@@H]([C@@H]1C(=O)O)C[C@H]1N(C2)CCc2c1[nH]c1c2ccc(c1)OC CO[C@H][C@H]O)C[C@H][C@@H][C@@H]6C=O)O)))C[C@H]NC6)CCcc6[nH]cc5cccc6)OC InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1 JVHNBFFHWQQPLL-WOXROFTLSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC;CO;CC(=O)O;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID006083 CID_12884209 Roseamine roseamine CID_12884209 CHEMBL505630 ZINC000095615901 CC[C@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 CC[C@H]CNCCcc[C@@]C[C@@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6 InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 AGKYIOIIEPFTEV-VSBPWMKXSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CN(C)C;CC=CC;CO;COC(C)=O;CC(=O)OC;c[nH]c;cOC;cN(C)C IMPPAT3_PHYID006084 CID_101967023 Secodine secodine CID_101967023 ZINC000014693887 COC(=O)C(=C)c1[nH]c2c(c1CCN1CCC=C(C1)CC)cccc2 COC=O)C=C)c[nH]ccc5CCNCCC=CC6)CC))))))))))cccc6 InChI=1S/C21H26N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,8-10,22H,2,4,7,11-14H2,1,3H3 WWMXJSGSUURDQK-UHFFFAOYSA-N C1CCC(CCC2CCC3CCCCC32)CC1 C1CCN(CCC2CNC3CCCCC23)CC1 C1=CCN(CCc2c[nH]c3ccccc23)CC1 cC(=C)C(=O)OC;c[nH]c;CN(C)C;CC=C(C)C IMPPAT3_PHYID006085 CID_161276 Secologanin loniceroside|secologanin|Secologanin CID_161276 CHEMBL1235867 CHEBI:18002 ZINC000004095728 SCHEMBL431171 MolPort-003-935-406 O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 CSKKDSFETGLMSB-NRZPKYKESA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1=COC(OC2CCCCO2)CC1 CC=O;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID006086 CID_14136854 Secoxyloganic acid secologanoside CID_14136854 ZINC000238761851 C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6CC=O)O))))C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1 RGTONEMDTVVDMY-GRTPNEQMSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1=COC(OC2CCCCO2)CC1 C=CC;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC(=O)O;CO IMPPAT3_PHYID006087 CID_12309360 Tabernaemontanine tabernaemontanin|Tabernaemontanine|tabernaemontanine CID_12309360 CHEBI:142075 CC[C@@H]1CN(C)[C@@H]2[C@H]([C@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)C(=O)OC CC[C@@H]CNC)[C@@H][C@H][C@H]6CC=O)ccC8)cc[nH]5)cccc6)))))))))))C=O)OC InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1 FFVRRQMGGGTQRH-DTPILHQWSA-N CC1CC2CCCC(C2)CC2C1CC1CCCCC12 OC1CC2CCNC(C2)CC2C3CCCCC3NC12 O=C1CC2CCNC(Cc3c1[nH]c1ccccc31)C2 CN(C)C;cC(=O)C;c[nH]c;COC(C)=O IMPPAT3_PHYID006088 CID_91819764 N-desmethylequisetin trichosetin CID_91819764 CHEBI:142133 C/C=C/[C@@H]1C=C[C@H]2[C@H]([C@]1(C)/C(=C\1/C(=O)N[C@H](C1=O)CO)/O)CC[C@H](C2)C C/C=C/[C@@H]C=C[C@H][C@H][C@]6C)/C=C/C=O)N[C@H]C/5=O))CO))))))/O)))CC[C@H]C6)C InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 TYCWBBBQIATAJE-GEZPOGBYSA-N CC1CCC(C)C1CC1CCCC2CCCCC21 OC1CNC(O)C1CC1CCCC2CCCCC21 O=C1CNC(=O)C1=CC1CC=CC2CCCCC12 C/C=C/C;CC=CC;C/C(O)=C1\C(=O)CNC1=O;CO IMPPAT3_PHYID006089 CID_107985 Triptolide triptolide CID_107985 CHEMBL463763 CHEBI:9747 ZINC000008234271 19ALD1S53J SCHEMBL413634 MolPort-016-638-463 O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O[C@@]3[C@H]8O))CC)C))))))))O3)))))C InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 DFBIRQPKNDILPW-CIVMWXNOSA-N CC1CCC2C1CCC1C2CC2CC23CC2CC2C2CC213 OC1OCC2C1CCC1C2CC2OC23CC2OC2C2OC123 O=C1OCC2=C1CCC1C2CC2OC23CC2OC2C2OC123 CC1=C(C)COC1=O;C[C@@H]1O[C@@]12C[C@@]1(C)O[C@H]1[C@@H]1O[C@@]12C;CO IMPPAT3_PHYID006090 CID_65411 Triptonide triptonide CID_65411 CHEMBL205190 CHEBI:132267 ZINC000008214966 SCHEMBL4884926 MolPort-016-638-464 O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O[C@@]3C8=O))CC)C))))))))O3)))))C InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 SWOVVKGLGOOUKI-ZHGGVEMFSA-N CC1CCC2C1CCC1C2CC2CC23C(C)C2CC2C2CC123 OC1OCC2C1CCC1C2CC2OC23C(O)C2OC2C2OC123 O=C1OCC2=C1CCC1C2CC2OC23C(=O)C2OC2C2OC123 CC1=C(C)COC1=O;C[C@@H]1O[C@@]12C(=O)[C@@]1(C)O[C@H]1[C@@H]1O[C@@]12C IMPPAT3_PHYID006091 CID_58636974 Triptriolide triptriolide CID_58636974 CHEMBL4203631 CHEBI:132336 ZINC000014823619 SCHEMBL14113397 O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H](O)[C@@]([C@H]3O)(O)C(C)C)O2)C O=COCC=C5CC[C@][C@H]6C[C@H][C@@][C@]6O[C@H]3[C@@H]O)[C@@][C@H]7O))O)CC)C)))))))O3)))))C InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1 DYVDZVMUDBCZSA-LZVGCMTRSA-N CC1CCC2C1CCC1C2CC2CC23CCCC2CC213 OC1OCC2C1CCC1C2CC2OC23CCCC2OC213 O=C1OCC2=C1CCC1C2CC2OC23CCCC2OC213 CC1=C(C)COC1=O;C[C@@H]1O[C@]1(C)[C@@]1(C)O[C@H]1C;CO IMPPAT3_PHYID006092 CID_5384527 Vallesiachotamine vallesiachotamine|Vallesiachotamine CID_5384527 CHEMBL454571 ZINC000005132612 SCHEMBL20943621 MolPort-039-338-598 COC(=O)C1=CN2CCc3c([C@@H]2C[C@H]1/C(=C\C)/C=O)[nH]c1c3cccc1 COC=O)C=CNCCcc[C@@H]6C[C@H]%10/C=C\C))/C=O))))))[nH]cc5cccc6 InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1 NTVLUSJWJRSPSM-JXSBNBLESA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 C1=CN2CCc3c([nH]c4ccccc34)C2CC1 COC(=O)C(=CN(C)C)C;C/C=C(\C)C=O;c[nH]c IMPPAT3_PHYID006093 CID_62348 Vanillyl alcohol 4-hydroxymethyl-2-methoxyphenol|vanillyl alcohol|Vanillyl alcohol CID_62348 CHEMBL4297450 CHEBI:18353 ZINC000000164388 X7EA1JUA6M SCHEMBL62348 MolPort-001-759-219 COc1cc(CO)ccc1O COcccCO))ccc6O InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 ZENOXNGFMSCLLL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;CO IMPPAT3_PHYID006094 CID_21627672 Vanillyl beta-D-glucopyranoside vanillyl alcohol-phenylglucoside CID_21627672 CHEBI:86958 ZINC000095639295 OC[C@H]1O[C@@H](OCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCcccccc6)OC)))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 XNUBWLDOGBNCKT-RKQHYHRCSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID006095 CID_102399433 (15S,17R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-17-ol velbanamine CID_102399433 ZINC000005664250 CC[C@@]1(O)C[C@@H]2CCc3c(CCN(C1)C2)c1c([nH]3)cccc1 CC[C@@]O)C[C@@H]CCccCCNC%11)C9))))cc[nH]5)cccc6 InChI=1S/C19H26N2O/c1-2-19(22)11-14-7-8-18-16(9-10-21(12-14)13-19)15-5-3-4-6-17(15)20-18/h3-6,14,20,22H,2,7-13H2,1H3/t14-,19+/m0/s1 LVAFECUUEHXVBF-IFXJQAMLSA-N C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 c[nH]c;CO;CN(C)C IMPPAT3_PHYID006096 CID_101289755 Vincoside vincoside CID_101289755 ZINC000085606810 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@H]2NCCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19-,20-,22-,23+,24-,26+,27+/m1/s1 XBAMJZTXGWPTRM-KTSWSYMLSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;CNC;c[nH]c IMPPAT3_PHYID006097 CID_100925385 Vincovaline vincovaline CID_100925385 COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45-,46+/m1/s1 JXLYSJRDGCGARV-UHHJTAMBSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;COC(C)=O;cN(C)C;CN(C)C;CO;CC(=O)OC;c[nH]c;CC=CC IMPPAT3_PHYID006098 CID_177585085 Vindolininol vindolininol|vindolininol CID_177585085 OC[C@@H]1C[C@]23[C@H]([C@@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C OC[C@@H]C[C@@][C@H][C@]5Ncc[C@]5[C@H]8NCC5))CC=C%12))))))cccc6))))))))C InChI=1S/C20H24N2O/c1-13-18-7-4-9-22-10-8-19(17(18)22)15-5-2-3-6-16(15)21-20(13,19)14(11-18)12-23/h2-7,13-14,17,21,23H,8-12H2,1H3/t13-,14+,17+,18+,19-,20+/m1/s1 GDTCUJQHGGXGJM-PBOOBJRZSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 C1=CC23CCC4(C2)Nc2ccccc2C42CCN(C1)C32 CO;cNC;CN(C)C;CC=CC IMPPAT3_PHYID006099 CID_9811076 methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate vinepidine CID_9811076 ZINC000085540106 CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C=O)[nH]c1c3cccc1 CC[C@@H]CNCCcc[C@@]C[C@@H]C%11)C9)))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C=O))))))))[nH]cc5cccc6 InChI=1S/C46H56N4O9/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6/h9-13,15,21-22,26,28-29,38-40,47,55H,7-8,14,16-20,23-25H2,1-6H3/t28-,29+,38-,39+,40+,43+,44+,45-,46-/m0/s1 KLFUUCHXSFIPMH-YBFGSCICSA-N C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 CN(C)C;COC(C)=O;cOC;cN(C=O)C;CC=CC;CO;CC(=O)OC;c[nH]c IMPPAT3_PHYID006100 CID_6918295 Javlor vinflunine CID_6918295 ZINC000095627889 SCHEMBL8403 COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 COcccNC)[C@@H][C@@]c5cc9[C@]C[C@@H]CNCcc8[nH]cc5cccc6))))))))))C[C@@H]C6)CF)F)C))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1 NMDYYWFGPIMTKO-HBVLKOHWSA-N C1CC2CC(C1)CC1C3CCCCC3CC1C(C1CCC3CC4CCC5CCCC6CCC4(C3C1)C56)C2 C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(C3)CC21 C1=CC2CCC3Nc4ccc(C5CC6CCCN(Cc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 cOC;cN(C)C;CN(C)C;c[nH]c;CF;COC(C)=O;CO;CC(=O)OC;CC=CC IMPPAT3_PHYID006101 CID_100933831 Vingramine vingramine CID_100933831 C/C=C/1\CN2CC[C@]34[C@@H]([C@H]1CC[C@]23Nc1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC C/C=C\CNCC[C@][C@@H][C@H]\8CC[C@]96Ncc9cccc6C))cccc[C@H]C=O)OC)))[C@@H][C@@H]CN[C@H]c8nc%11cc%15OC)))))C)))[C@H]6O[C@H]7C)))))C=O)CC)C)))))))))))))OC)))))))))))C=O)OC InChI=1S/C46H56N4O8/c1-11-24-19-49-15-14-45-29-17-32(55-8)33(22(4)38(29)47-46(45,49)13-12-25(24)37(45)44(53)57-10)27-16-26-30(18-31(27)54-7)48(6)39-34(26)36(43(52)56-9)35-28-20-50(42(51)21(2)3)40(39)41(35)58-23(28)5/h11,16-18,21,23,25,28,35-37,40-41,47H,12-15,19-20H2,1-10H3/b24-11+/t23-,25-,28+,35-,36-,37-,40+,41-,45-,46-/m0/s1 OZBMAEUURAGYOB-NUPMTUBOSA-N CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5C(CC6C7CCC6C5CC7)C3C2)CCC14 CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5C(CC6C7CNC5C6OC7)C3C2)CCC14 C=C1CN2CCC34CC1CCC23Nc1cc(-c2ccc3[nH]c5c(c3c2)CC2C3CNC5C2OC3)ccc14 CC(=O)N(C)C;C/C=C(\C)C;cN[C@](C)(C)N(C)C;cn(C)c;cOC;COC;COC(C)=O IMPPAT3_PHYID006102 CID_443955 Vinpocetine vinpocetine CID_443955 CHEMBL71752 CHEBI:32297 ZINC000019796031 543512OBTC SCHEMBL50081 MolPort-003-666-450 CCOC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 CCOC=O)C=C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13 InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 DDNCQMVWWZOMLN-IRLDBZIGSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32 cn(c)C(C(=O)OC)=CC;CN(C)C IMPPAT3_PHYID006103 CID_11713250 Zeatin O-glucoside riboside zeatin riboside-o-glucoside CID_11713250 ZINC000136613928 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC/C=C(/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NC/C=C/CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))\C InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10-,11-,13-,14-,15+,16-,17-,20-,21-/m1/s1 MVMBTNNVZQRZQT-BPDSZQNASA-N C(CCCC1CCCC2C(C3CCCC3)CCC12)CCC1CCCCC1 C(CCOC1CCCCO1)CNC1NCNC2C1NCN2C1CCCO1 C(=CCOC1CCCCO1)CNc1ncnc2c1ncn2C1CCCO1 CO;COC;cn(C)c;cnc;cNC;C/C=C(/C)C;CO[C@@H](C)OC IMPPAT3_PHYID006104 CHEMSPIDER_59696353 24-Methylene-24-dihydroparkeol 24-methylene-24-dihydroparkeol C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC=CC6CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1 BEEARZYDKRRUMX-LLQJXQHLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID006105 CID_78358510 Tubotaiwin dihydrocondylocarpine CID_78358510 COC(=O)C1=C2Nc3c([C@]42[C@H]2C([C@H]1CCN2CC4)CC)cccc3 COC=O)C=CNcc[C@@]5[C@H]C[C@H]9CCN6CC9))))))CC)))))cccc6 InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12?,13-,18-,20-/m1/s1 RLAKWLFUMAABBE-UOFCVENLSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 C1=C2Nc3ccccc3C23CCN2CCC1CC23 cNC(=C(C(=O)OC)C)C;CN(C)C IMPPAT3_PHYID006106 CID_21609762 Randianin randianin|Randianin|randianin (a haemolytic triterpenoid saponin) CID_21609762 ZINC000085531868 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1 KZIQZLSHACGNHX-LOZDZRSSSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CC(=O)O;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID006107 CID_68475558 Randioside A randioside a|Randioside A CID_68475558 ZINC000255287392 SCHEMBL3007328 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26-,27-,28+,29-,33-,34+,35+,36-/m0/s1 ZNFRITHWVZXJRK-CZVPAOHUSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CC(=O)O;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID006108 CID_44583802 10-Methylixoside ixoside, 10-methyl|Ixoside, 10-methyl|10-methyllixoside|10-methylixoside CID_44583802 CHEMBL498245 ZINC000040431255 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C(=O)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))C=O)OC))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H22O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h3,5-6,9-13,16-21H,2,4H2,1H3,(H,22,23)/t6-,9-,10+,11-,12+,13-,16+,17+/m1/s1 DKSFGHQZRXXSTP-VRZJFIGOSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=C(C(=O)OC)C IMPPAT3_PHYID006109 CID_14136086 Hymexelsin 7-o-(beta-d-glucopyranosyl)-6-methoxy cumarin|hymexelsin (apioglucoside of scopoletin)|hymexelsin CID_14136086 ZINC000067912196 COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O COcccccc=O)oc6cc%10O[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3/t13-,15-,16+,17-,18+,19-,20-,21-/m1/s1 DCERMUGUBKSKBM-DSEJFMNZSA-N CC1CCC2CCC(CC3CCCC(CCC4CCCC4)C3)CC2C1 OC1CCC2CCC(OC3CCCC(COC4CCCO4)O3)CC2O1 O=c1ccc2ccc(OC3CCCC(COC4CCCO4)O3)cc2o1 CO;cOC;c=O;coc;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID006110 CID_601647 Benthamic acid methyl ester benthamic acid methyl ester|randialic acid a|Randialic acid A CID_601647 COC(=O)C12CCC(C(C2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)O)(C)O)C COC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C)O))C InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3 KVKFKYPXEAKDHI-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CO;CC=C(C)C IMPPAT3_PHYID006111 CID_16722139 spinosic acid A spinosic acid a CID_16722139 CHEBI:39212 ZINC000059779504 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](O)C(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]O)CC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1 KFALHTDSQSJCFC-HFYZCPLSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID006112 CID_605534 Spinosic acid B, dimethyl ester, acetate spinosic acid b CID_605534 COC(=O)C12CCC3(C(C1=CCC1C2(C)CCC2C1(C)CCC(C2(C)C)OC(=O)C)C(C)C(CC3)C)C(=O)OC COC=O)CCCCCC6=CCCC%10C)CCCC6C)CCCC6C)C))OC=O)C)))))))))))))))CC)CCC6))C))))C=O)OC InChI=1S/C34H52O6/c1-20-12-17-33(28(36)38-8)18-19-34(29(37)39-9)23(27(33)21(20)2)10-11-25-31(6)15-14-26(40-22(3)35)30(4,5)24(31)13-16-32(25,34)7/h10,20-21,24-27H,11-19H2,1-9H3 KYJQFQFOEOMJTE-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID006113 CID_131852604 Deodarin deodarin CID_131852604 ZINC000155385023 Oc1ccc(cc1O)[C@H]1Oc2c(C)c(O)cc(c2C(=O)[C@@H]1O)O Occcccc6O)))[C@H]OccC)cO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C16H14O7/c1-6-9(18)5-11(20)12-13(21)14(22)16(23-15(6)12)7-2-3-8(17)10(19)4-7/h2-5,14,16-20,22H,1H3/t14-,16+/m0/s1 UZTCIKUQXMKDLJ-GOEBONIOSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID006114 CHEMSPIDER_10246398 Centdarol centdarol CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@@]2(C)O CC=CC[C@@H][C@H][C@H]6O))CC)C)CCC[C@@]7C)O InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 NUXLUAXOQWMFEE-GUIRCDHDSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CCC2CCCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID006115 CID_71439784 Deodardione deodardione|Deodardione CID_71439784 CC1=CCC(CC1)C1(C)OC(C)(C)C=C(C1=O)O CC=CCCCC6))CC)OCC)C)C=CC6=O))O InChI=1S/C15H22O3/c1-10-5-7-11(8-6-10)15(4)13(17)12(16)9-14(2,3)18-15/h5,9,11,16H,6-8H2,1-4H3 PJAFLZZGMARGGY-UHFFFAOYSA-N CC1CCCCC1C1CCCCC1 OC1CCCOC1C1CCCCC1 O=C1C=CCOC1C1CC=CCC1 CC=C(C)C;COC;CC=C(O)C(=O)C IMPPAT3_PHYID006116 CID_14657303 Deodarone deodarone|deodarone|Deodarone CID_14657303 O=C1CC(C)(C)OC(C1)(C)C1CCC(=CC1)C O=CCCC)C)OCC6)C)CCCC=CC6))C InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(2,3)17-15/h5,12H,6-10H2,1-4H3 FBZSMLWLLPEEKP-UHFFFAOYSA-N CC1CCCC(C2CCCCC2)C1 OC1CCOC(C2CCCCC2)C1 O=C1CCOC(C2CC=CCC2)C1 CC(=O)C;COC;CC=C(C)C IMPPAT3_PHYID006117 CAS_64550-94-3 Isohimachalone isohimachalone CC1=C[C@H]2[C@](CC1)(C)C(=O)CCCC2(C)C CC=C[C@H][C@]CC6))C)C=O)CCCC7C)C InChI=1S/C15H24O/c1-11-7-9-15(4)12(10-11)14(2,3)8-5-6-13(15)16/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1 ONVBTIRUZXIQMC-IUODEOHRSA-N CC1CCCCC2CCCCC12 OC1CCCCC2CCCCC12 O=C1CCCCC2C=CCCC12 CC(=O)C;CC(=CC)C IMPPAT3_PHYID006118 CID_101966999 (1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene oxidohimachalene CID_101966999 ZINC000015161280 CC1=C[C@]23C(=C([C@H](O2)CCC3(C)C)C)CC1 CC=C[C@]C=C[C@H]O5)CCC7C)C)))))C))CC6 InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3/t13-,15-/m1/s1 HBZPFOFGXNILSW-UKRRQHHQSA-N C1CCC23CCCC(CC2C1)C3 C1CCC23CCCC(CC2C1)O3 C1=CC23CCCC(C=C2CC1)O3 CC(=CC)C;CC(=C(C)C)C;COC IMPPAT3_PHYID006119 CID_182026 Cedeodarin cedeodarin|Cedeodarin(6-methyl taxifoline|Cedeodarin(6-methyl taxifoline CID_182026 CHEMBL4471098 ZINC000140867960 SCHEMBL17157085 MolPort-039-141-838 Oc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C Occcccc6O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))C InChI=1S/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m0/s1 KPCWWZLBHGSXPW-JKSUJKDBSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID006120 CID_21721881 Cedrin cedrin CID_21721881 ZINC000014437964 MolPort-039-141-839 O[C@@H]1[C@H](Oc2c(C1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O O[C@@H][C@H]OccC6=O))cO)ccc6)O))C))))))cccO)ccc6)O))O InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1 NZRLODDQFPZTPM-JKSUJKDBSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CO;cOC;cC(=O)C;cO IMPPAT3_PHYID006121 CAS_75423-03-9 Cedrinoside cedrinoside OCC1OC(Oc2cc(cc(c2O)O)C2Oc3cc(O)c(c(c3C(=O)C2O)O)C)C(C(C1O)O)O OCCOCOcccccc6O))O)))COcccO)ccc6C=O)C%10O))))O))C)))))))))))CCC6O))O))O InChI=1S/C22H24O13/c1-6-8(24)4-10-13(14(6)26)17(29)19(31)21(33-10)7-2-9(25)15(27)11(3-7)34-22-20(32)18(30)16(28)12(5-23)35-22/h2-4,12,16,18-28,30-32H,5H2,1H3 AWYLNDFFTMTJHQ-UHFFFAOYSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21 CO;cOC(C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID006122 CID_11210164 Cedrusin cedrusin CID_11210164 CHEMBL3358859 ZINC000005999127 MolPort-001-741-300 OCCCc1cc2c(c(c1)O)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O OCCCcccccc6)O))O[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1 PKORXOLYTWDULG-KBXCAEBGSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 CO;cO;cOC IMPPAT3_PHYID006123 CID_384679 Dihydrodehydrodiconiferyl alcohol dihydrodehydrodiconiferyl alcohol CID_384679 CHEMBL261907 CHEBI:143257 ZINC000006006543 MolPort-029-940-532 OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O OCCCcccccc6)OC)))O[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 SBLZVJIHPWRSQQ-HNAYVOBHSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 CO;cOC;cO IMPPAT3_PHYID006124 CID_13855300 Himasecolone himasecolone CID_13855300 ZINC000014439457 CC(=O)CCCC(c1cc(C)ccc1O)(C)C CC=O)CCCCcccC)ccc6O)))))))C)C InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3 VZVGQRFGIWZPQC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cO IMPPAT3_PHYID006125 CID_160521 Isolariciresinol (+)-isolariciresinol|isolariciresinol|Isolariciresinol CID_160521 CHEMBL399512 CHEBI:69542 ZINC000004104829 SCHEMBL12427087 MolPort-035-706-058 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O))))))))O InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 OGFXBIXJCWAUCH-KPHUOKFYSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 CO;cOC;cO IMPPAT3_PHYID006126 CID_332427 Lariciresinol (+)-lariciresinol|lariciresinol|Lariciresinol|(+)lariciresinol CID_332427 CHEMBL518421 CHEBI:67246 ZINC000004098820 73XCE5OZB0 SCHEMBL121881 MolPort-039-052-481 OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O OC[C@H][C@H]CO[C@@H]5cccccc6)OC)))O))))))))Ccccccc6)OC)))O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 MHXCIKYXNYCMHY-AUSJPIAWSA-N C1CCC(CC2CCC(C3CCCCC3)C2)CC1 C1CCC(CC2COC(C3CCCCC3)C2)CC1 c1ccc(CC2COC(c3ccccc3)C2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID006127 CID_11552274 meso-Secoisolariciresinol meso-secoisolariciresinol|meso-seco-isolariciresinol CID_11552274 ZINC000014694366 OC[C@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O OC[C@H][C@@H]Ccccccc6)OC)))O))))))CO)))Ccccccc6)OC)))O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16+ PUETUDUXMCLALY-IYBDPMFKSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 c1ccc(CCCCc2ccccc2)cc1 CO;cOC;cO IMPPAT3_PHYID006128 CID_20056942 Syringetin-3-glucoside syringetin-3-glucoside|Syringetin-3-glucoside CID_20056942 CHEMBL2165404 SCHEMBL4650081 OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccOC))ccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23?/m1/s1 JMFWYRWPJVEZPV-BZMFKJDCSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC(C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID006129 CID_14282774 Taxifolin 3'-glucoside taxifolin-3'-glucoside|taxifolin-3’-glucoside CID_14282774 ZINC000034264756 779OJU5O9Q SCHEMBL3776571 MolPort-001-740-891 OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 CZOXIGOPZRIBJM-JUIPTLLLSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID006130 CID_643004 15-Hydroxyabieta-7,13-dien-18-oic acid 15-hydroxyabietic acid CID_643004 ZINC000032302901 OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(O)(C)C)C OC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CO)C)C))))))))))C InChI=1S/C20H30O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h6,12,15-16,23H,5,7-11H2,1-4H3,(H,21,22)/t15-,16+,19+,20+/m0/s1 BYQLYGRDILHOFF-LNKGRISISA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CC(=O)O;CC=C(C)C=C(C)C;CO IMPPAT3_PHYID006131 CID_14487943 15-Hydroxydehydroabietic acid 15-hydroxydehydroabietic acid|15-hydroxydehydroabietic acid CID_14487943 CHEMBL598566 ZINC000013109239 MolPort-028-599-883 OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C OC=O)[C@]C)CCC[C@][C@H]6CCcc6cccc6)CO)C)C))))))))))C InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1 ILQLITDRYFHAGM-NSISKUIASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O;CO IMPPAT3_PHYID006132 CID_13370052 7beta-Hydroxydehydroabietic acid 7beta-hydroxydehydroabietic acid|7-b-hydroxydehydroabietic acid CID_13370052 CHEMBL604787 ZINC000013302302 SCHEMBL13923391 OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C OC=O)[C@]C)CCC[C@][C@H]6C[C@H]O)cc6cccc6)CC)C))))))))))C InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1 GPFVBJYXFRIOFB-ONCXSQPRSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O;CO IMPPAT3_PHYID006133 CID_21626423 (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 7b,15-dihydroxy-dehydroabietic acid|7beta,15-dihydroxydehydroabietic acid CID_21626423 CHEMBL604673 ZINC000013302736 OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(O)(C)C)C OC=O)[C@]C)CCC[C@][C@H]6C[C@H]O)cc6cccc6)CO)C)C))))))))))C InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1 ALGYTGOYQATWBA-LNKGRISISA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O;CO IMPPAT3_PHYID006134 CID_21632835 7beta,18-Dihydroxydehydroabietanol 7beta,18-dihydroxydehydroabietanol CID_21632835 CHEMBL598565 OC[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C OC[C@]C)CCC[C@][C@H]6C[C@H]O)cc6cccc6)CC)C))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19-,20+/m0/s1 PORHOKHIMOFMMH-LWYYNNOASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CO IMPPAT3_PHYID006135 CID_13615622 4-Acetylcyclohexene-1-carboxylic acid 4-acetylcyclohex-1-ene-1-carboxylic acid CID_13615622 CC(=O)C1CCC(=CC1)C(=O)O CC=O)CCCC=CC6))C=O)O InChI=1S/C9H12O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h4,7H,2-3,5H2,1H3,(H,11,12) DQVATXXIOFDAPC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C(=O)O)C IMPPAT3_PHYID006136 CID_96011116 Limonenecarboxylic acid limonenecarboxylic acid CID_96011116 OC(=O)/C=C(/[C@@H]1CCC(=CC1)C)\C OC=O)/C=C/[C@@H]CCC=CC6))C)))))\C InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,7,10H,4-6H2,1-2H3,(H,12,13)/b9-7+/t10-/m0/s1 KENWRRUSJKMXOL-PCYYEKQGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C(C)=C\C(=O)O;CC=C(C)C IMPPAT3_PHYID006137 CID_3083567 2,2-Dimethyl-6-oxoheptanoic acid geronic acid CID_3083567 ZINC000033903613 SCHEMBL20295009 CC(=O)CCCC(C(=O)O)(C)C CC=O)CCCCC=O)O))C)C InChI=1S/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12) KDCDRDLFMIISIA-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID006138 CID_14890646 Lawsaritol lawsaritol|Lawsaritol|lawsaritol(24β-ethylcholest-4-en-3β-ol) CID_14890646 CHEMBL202496 ZINC000028569326 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=C[C@H]CC[C@]%106C))))O)))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 BBTIMXAYZRWPNG-VJSFXXLFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCC3C4CCCC4CCC3C2CCC1 CO;CC(=CC)C IMPPAT3_PHYID006139 CID_9548698 Pimarane pimarane resin acid CID_9548698 CHEBI:36547 ZINC000064624211 CC[C@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C CC[C@]C)CC[C@H][C@H]C6)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1 GZHFBZCDMVGRTI-HROONELDSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 IMPPAT3_PHYID006140 CID_8003 Pentane pentane fraction|pentane|n-pentane CID_8003 CHEMBL16102 CHEBI:37830 ZINC000001698513 4FEX897A91 SCHEMBL1234 MolPort-001-780-001 CCCCC CCCCC InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 OFBQJSOFQDEBGM-UHFFFAOYSA-N IMPPAT3_PHYID006141 CID_285033 Omacetaxine mepesuccinate homoharringtonine CID_285033 CHEMBL46286 CHEBI:71019 ZINC000026011099 6FG8041S5B SCHEMBL12745687 MolPort-003-983-592 COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O COC=O)C[C@@]C=O)O[C@@H]C=C[C@@][C@@H]5cccOCOc5cc9CCN%14CCC%17))))))))))))))))))OC))))))CCCCO)C)C)))))O InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 HYFHYPWGAURHIV-JFIAXGOJSA-N C1CC2CC3CCC4CCCC45CCCC5C3CC2C1 C1CC2C3CC4OCOC4CC3CCN3CCCC23C1 C1=CC23CCCN2CCc2cc4c(cc2C3C1)OCO4 COC(C)=O;CO;COC(=CC)C;c1cOCO1;CN(C)C IMPPAT3_PHYID006142 CID_8858 Mesityl oxide mesityl oxide|4-methyl-3-penten-2-one|4-methylpent-3-en-2-one CID_8858 CHEMBL3185916 CHEBI:89993 ZINC000100019800 77LAC84669 SCHEMBL36528 MolPort-000-872-030 CC(=CC(=O)C)C CC=CC=O)C)))C InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 SHOJXDKTYKFBRD-UHFFFAOYSA-N CC(=O)C=C(C)C IMPPAT3_PHYID006143 CID_573697 beta-HIMACHALENOXIDE β-himachalene oxide CID_573697 CC1=C2CCC3(C(C2C(CCC1)(C)C)O3)C CC=CCCCCC6CCCC%11)))C)C)))O3))C InChI=1S/C15H24O/c1-10-6-5-8-14(2,3)12-11(10)7-9-15(4)13(12)16-15/h12-13H,5-9H2,1-4H3 GUMYGCGJGNRHGS-UHFFFAOYSA-N C1CCC2CCC3CC3C2CC1 C1CCC2CCC3OC3C2CC1 C1=C2CCC3OC3C2CCCC1 CC(=C(C)C)C;CC1OC1(C)C IMPPAT3_PHYID006144 CID_139568 1-Hexen-3-yne 1-hexen-3-yne CID_139568 ZINC000002564049 SCHEMBL972050 CCC#CC=C CCC#CC=C InChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,4H2,2H3 BYSRUWKGUGERFI-UHFFFAOYSA-N C=CC#CC IMPPAT3_PHYID006145 CID_8079 Cyclohexene cyclohexene CID_8079 CHEMBL16396 CHEBI:36404 ZINC000013950911 12L0P8F7GN SCHEMBL3005 MolPort-001-779-794 C1CCC=CC1 CCCC=CC6 InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 HGCIXCUEYOPUTN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC IMPPAT3_PHYID006146 CID_91419167 Bicyclo[3.1.1]heptan-3-ol bicyclo[3,1,1]heptan-3-ol CID_91419167 OC1CC2CC(C1)C2 OCCCCCC6)C4 InChI=1S/C7H12O/c8-7-3-5-1-6(2-5)4-7/h5-8H,1-4H2 VZWBSRFJKRCQLM-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID006147 CID_314195 Bicyclo[3.1.1]hept-3-en-2-ol bicyclo[3,1,1]hept-3-en-2-ol CID_314195 SCHEMBL17027688 OC1C=CC2CC1C2 OCC=CCCC6C4 InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-8H,3-4H2 PNOQCFFXXDNXKF-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;CC=CC IMPPAT3_PHYID006148 CID_15512 3-Cyclohexene-1-methanol 3-cyclohexene-1-methanol CID_15512 CHEMBL3188995 94R6Y1S77F SCHEMBL628623 MolPort-001-791-415 OCC1CCC=CC1 OCCCCC=CC6 InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 VEIYJWQZNGASMA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID006149 CID_11217254 Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde bicyclo[3,1,1]hept-2-ene-2-carboxaldehyde CID_11217254 SCHEMBL6036395 O=CC1=CCC2CC1C2 O=CC=CCCCC6C4 InChI=1S/C8H10O/c9-5-7-2-1-6-3-8(7)4-6/h2,5-6,8H,1,3-4H2 PWVXOZMACNWSII-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C=O)C IMPPAT3_PHYID006150 CID_71360359 Bicyclo[3.1.1]hept-3-en-2-one bicyclo [3.1.1] hept-3-en-2-one|bicyclo[3,1,1]hept-3-en-2-one CID_71360359 SCHEMBL16779810 O=C1C=CC2CC1C2 O=CC=CCCC6C4 InChI=1S/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2 XHBHHEUCDDSMHQ-UHFFFAOYSA-N CC1CCC2CC1C2 OC1CCC2CC1C2 O=C1C=CC2CC1C2 CC=CC(=O)C IMPPAT3_PHYID006151 CID_136038713 (3Z)-3-diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 3-diazo-1,7,7-trimethylbicyclo [2,2,1]heptan-2-one CID_136038713 SCHEMBL4279304 [N-]=[N+]=C1C(=O)C2(C(C1CC2)(C)C)C [N-]=[N+]=CC=O)CCC5CC5)))C)C))C InChI=1S/C10H14N2O/c1-9(2)6-4-5-10(9,3)8(13)7(6)12-11/h6H,4-5H2,1-3H3 SXDZTOIWUJMSIH-UHFFFAOYSA-N CC1C2CCC(C2)C1C NC1C2CCC(C2)C1O [NH2+]=C1C(=O)C2CCC1C2 CC(=O)C(=[N+]=[N-])C IMPPAT3_PHYID006152 CID_89306 2-Bornyl propionate bornyl propionate|isobornyl propionate CID_89306 CHEBI:174071 SCHEMBL309700 CCC(=O)OC1CC2C(C1(C)CC2)(C)C CCC=O)OCCCCC5C)CC5)))C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3 FAFMZORPAAGQFV-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID006153 CID_10445925 2-Hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone 2-hydroxy-5-isopropyl-7-methoxy-3-methyl-8, 1-naphthalene carbolactone|2-hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone CID_10445925 CHEMBL250049 ZINC000038877901 COc1cc(C(C)C)c2c3c1C(=O)Oc3c(c(c2)C)O COcccCC)C))ccc6C=O)Oc5ccc9)C))O InChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3 XSUYKFNENYNSMG-UHFFFAOYSA-N CC1CC2CCCC3CCCC1C32 OC1OC2CCCC3CCCC1C32 O=C1Oc2cccc3cccc1c23 cOC;cOC(=O)c;cO IMPPAT3_PHYID006154 CID_9994145 2,7-Dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone 2,7-dimethoxy-5-isopropyl-3-methyl-8,1-naphthalene carbolactone CID_9994145 ZINC000013482748 COc1c(C)cc2c3c1OC(=O)c3c(cc2C(C)C)OC COccC)cccc6OC=O)c5ccc9CC)C))))OC InChI=1S/C17H18O4/c1-8(2)10-7-12(19-4)14-13-11(10)6-9(3)15(20-5)16(13)21-17(14)18/h6-8H,1-5H3 OBXFGCOBXVGRIP-UHFFFAOYSA-N CC1CC2CCCC3CCCC1C32 OC1OC2CCCC3CCCC1C32 O=C1Oc2cccc3cccc1c23 cOC;cOC(=O)c IMPPAT3_PHYID006155 CID_11108542 2,7-Dihydroxy-3-methyl-5-isopropyl-8-formyl-1,4-naphthoquinone 2,7-dihydroxy-8-formyl-5-isopropyl-3-methyl-1,4-naphthaquinone CID_11108542 O=Cc1c(O)cc(c2c1C(=O)C(=O)C(=C2O)C)C(C)C O=CccO)cccc6C=O)C=O)C=C6O))C))))))CC)C InChI=1S/C15H14O5/c1-6(2)8-4-10(17)9(5-16)12-11(8)13(18)7(3)14(19)15(12)20/h4-6,17-18H,1-3H3 JTVDNILHBSBEFN-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O cC=O;cO;CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID006156 CID_11087072 (1S,3S,8S,9R,12S,14R,16S)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one paniculatine CID_11087072 ZINC000038227211 C[C@H]1C[C@H](O)[C@]23[C@@H](C1)CC(=O)[C@@H]3[C@@H]1[C@H](C2)CN(CC1)C C[C@H]C[C@H]O)[C@@][C@@H]C6)CC=O)[C@@H]5[C@@H][C@H]C8)CNCC6))C InChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11-,12+,13+,15+,16+,17-/m1/s1 FXQAQYFSGHGITP-QPLXWKHQSA-N CC1CC2CCCCC23CC2CCCCC2C13 OC1CC2CCCCC23CC2CNCCC2C13 O=C1CC2CCCCC23CC2CNCCC2C13 CN(C)C;CC(=O)C;CO IMPPAT3_PHYID006157 CID_442518 Celapanine celapanine|celapanine CID_442518 CHEBI:3519 CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3([C@@]([C@H]1OC(=O)c1cccnc1)(C)[C@H](CCC3C)OC(=O)C)OC2(C)C CC=O)O[C@@H][C@@H][C@@H]OC=O)cccoc5)))))))[C@][C@@][C@H]6OC=O)ccccnc6)))))))))C)[C@H]CCC6C))))OC=O)C)))))OC5C)C InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1 MHXMEJIEIHJTGN-GTTNOKDOSA-N CC(CC1CC2CCC3(CCCCC13)C2CC(C)C1CCCC1)C1CCCCC1 OC(OC1CC2COC3(CCCCC13)C2OC(O)C1CCOC1)C1CCCNC1 O=C(OC1CC2COC3(CCCCC13)C2OC(=O)c1ccoc1)c1cccnc1 CC(=O)OC;COC;cC(=O)OC;coc;cnc IMPPAT3_PHYID006158 CID_90473155 Malkangunin malkangunin|malkangunin (sesquiterpene ester)|Malkangunin|malkangunin( sesquiterpene ester) CID_90473155 OCC12C(O)CCC(C32CC(C(C1OC(=O)c1ccccc1)OC(=O)C)C(O3)(C)C)C OCCCO)CCCC6CCCC%10OC=O)cccccc6)))))))))OC=O)C))))CO5)C)C)))))C InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(30-21(28)16-8-6-5-7-9-16)19(29-15(2)26)17-12-24(14,23)31-22(17,3)4/h5-9,14,17-20,25,27H,10-13H2,1-4H3 GCFQOAVTRWVJDV-UHFFFAOYSA-N CC(CC1CC2CCC3(CCCCC13)C2)C1CCCCC1 OC(OC1CC2COC3(CCCCC13)C2)C1CCCCC1 O=C(OC1CC2COC3(CCCCC13)C2)c1ccccc1 CO;cC(=O)OC;COC(C)=O;COC IMPPAT3_PHYID006159 CID_6325578 Malkanguniol malkanguniol|Malkanguniol CID_6325578 ZINC000038321800 OC[C@]12[C@@H](O)CC[C@H]([C@]32C[C@@H]([C@@H]([C@@H]1O)O)C(O3)(C)C)C OC[C@@][C@@H]O)CC[C@H][C@@]6C[C@@H][C@@H][C@@H]%10O))O))CO5)C)C)))))C InChI=1S/C15H26O5/c1-8-4-5-10(17)14(7-16)12(19)11(18)9-6-15(8,14)20-13(9,2)3/h8-12,16-19H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m1/s1 WJQYICKGOFSICL-AUBQNCGKSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1CCC23CC(CCC2C1)CO3 CO;COC IMPPAT3_PHYID006160 CID_101286253 Paniculatadiol paniculatadiol|Paniculatadiol CID_101286253 ZINC000078033963 OC[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OC[C@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,26+,27+,28-,29+,30+/m0/s1 OYONPFUYHNGECE-TZQRTXEESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID006161 CID_11591321 Zeylasteral zeylasteral|Zeylasteral CID_11591321 CHEMBL465485 ZINC000035880869 SCHEMBL2400960 MolPort-039-338-955 COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC(=O)c4c3cc(O)c(c4C=O)O)[C@]1(CC2)C)C)C COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)))O))))))))[C@]6CC%10))C)))C))))))C InChI=1S/C30H38O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,16,22,33-34H,7-12,15H2,1-6H3/t22-,26-,27-,28+,29-,30+/m1/s1 HFOZJSCLBUTFCX-NLVUKCNFSA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 COC(C)=O;cC(=O)C=C(C)C;cO;cC=O IMPPAT3_PHYID006162 CID_13945472 Zeylasterone zeylasterol|zeylasterone|Zeylasterone|zeylasterone CID_13945472 CHEMBL518411 SCHEMBL2398368 COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC(=O)c4c3cc(O)c(c4C(=O)O)O)[C@]1(CC2)C)C)C COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)O)))O))))))))[C@]6CC%10))C)))C))))))C InChI=1S/C30H38O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13-14,20,32-33H,7-12,15H2,1-6H3,(H,34,35)/t20-,26-,27-,28+,29-,30+/m1/s1 DXDSZUXZQIKMRQ-GMZGOHOASA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 COC(C)=O;cC(=O)C=C(C)C;cO;cC(=O)O IMPPAT3_PHYID006163 CID_11953905 Celosianin II celosianin|celosianin ii CID_11953905 CHEBI:3530 OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N+](=C\C=C\4/C[C@H](NC(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O OC[C@H]O[C@@H]OcccC[C@H]/[N+]=C\C=C/C[C@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 MPMOZJNSLITZSA-VSOFAJKKSA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1CC1CCC2C(CCC3CCCCC3)CCC2C1 OC(CCC1CCCCC1)OC1CCCOC1OC1CCCOC1OC1CCC2C(CCN2CCC2CCNCC2)C1 O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCOC1Oc1ccc2c(c1)CC[N+]2=CC=C1C=CNCC1 CO;cO[C@@H](C)OC;c/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)O;cO;CC(=O)[O-];CO[C@@H](C)OC;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID006164 CID_101105494 Isocelosianin II isocelosianin CID_101105494 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O OC[C@H]O[C@@H]OcccC[C@@H]Nc5cc9O))))/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43-45,47-50H,9,11,14H2,1H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b5-3+,7-6+/t19-,21+,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 OCHDWFBTRVNZFQ-HICRZIJPSA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1CC1CCC2C(CCC3CCCCC3)CCC2C1 OC(CCC1CCCCC1)OC1CCCOC1OC1CCCOC1OC1CCC2C(CCN2CCC2CCNCC2)C1 O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCOC1Oc1ccc2c(c1)CCN2C=CC1=CC=NCC1 CO;cO[C@@H](C)OC;cN(/C=C/C1=CC(C(=O)O)=NCC1)C;cO;CC(=O)O;CO[C@@H](C)OC;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID006165 CID_24728612 Hyaluronicacidsodiumsalt hyaluronic acid CID_24728612 CHEMBL1874250 OC[C@H]1O[C@@H](O[C@@H]2C(O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](NC(=O)C)C(O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H](C([C@@H]1O)O[C@H]1O[C@H](C(=O)O)C([C@@H]([C@H]1O)O)O)NC(=O)C OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@@H][C@@H]NC=O)C)))CO)O[C@@H][C@H]6O))CO))))))))))C=O)O)))))[C@@H]C[C@@H]6O))O[C@H]O[C@H]C=O)O))C[C@@H][C@H]6O))O))O)))))))NC=O)C InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14?,15-,16-,17-,18-,19?,20+,21+,22?,25?,26+,27+,28-/m1/s1 KIUKXJAPPMFGSW-YXBJCWEESA-N C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)NC;COC(O)C;CC(=O)O;CO[C@H](C)OC IMPPAT3_PHYID006166 CID_246520 Cholesteryl palmitate cholesteryl palmitate CID_246520 CHEBI:3663 ZINC000008234393 ZR4D53AD57 SCHEMBL295637 MolPort-003-893-546 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCC)C)))))C))))))C))))))))C6))C InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 BBJQPKLGPMQWBU-JADYGXMDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID006167 CID_12315370 24-Ethyllathosterol 24-ethyllathosterol|24-ethyl lathosterol CID_12315370 CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CCCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21?,22+,23+,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-WJZNMZDTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID006168 CID_4075158 Tetradecanoate myristate CID_4075158 CHEBI:30807 CCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCC=O)[O-] InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 TUNFSRHWOTWDNC-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID006169 CID_155102 Aguerin B aguerin b CID_155102 CHEMBL520721 ZINC000005158262 O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)C=C)C InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1 ZGDWDAMVZDRRQA-NQLMQOPMSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CO;C=C(C)C;C=C1CCOC1=O;C=C(C)C(=O)OC IMPPAT3_PHYID006170 CID_442256 Grosheimin grosheimin|grosshemin|Grosheimin|Grosshemin|grossheimin CID_442256 CHEMBL271958 CHEBI:5547 ZINC000004026870 ML3SLU81RH SCHEMBL1711489 C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O C[C@@H]C=O)C[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1 YGMIBVIKXJJQQJ-MSOSQAFRSA-N CC1CC2C(C)CCC3C(C)C(C)CC3C2C1 CC1CCC2C(C)C(O)OC2C2CC(O)CC12 C=C1CCC2C(=C)C(=O)OC2C2CC(=O)CC12 CC(=O)C;C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID006171 CID_5362585 Glyceryl behenate glyceryl behenate|behenin CID_5362585 CHEBI:142497 A626UU0W2A SCHEMBL3805 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O CCCCCCCCCCCCCCCCCCCCCC=O)OCCCO))O InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3 OKMWKBLSFKFYGZ-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID006172 CID_5281435 Cnicine centaurin|cnicin|cniciin CID_5281435 CHEMBL462825 CHEBI:3768 ZINC000004098037 C998MWY30L SCHEMBL1869092 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(=C)[C@H](CO)O OC/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C/CC\%13)))/C)))OC=O)C=C)[C@H]CO))O InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1 ZTDFZLVUIVPZDU-QGNHJMHWSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C;C=C(C)C(=O)OC IMPPAT3_PHYID006173 CAS_29781-25-7 Apigenin-7-methylgalacturonide apigenin-7-methylgalacturonide COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O COC=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18+,19+,20-,22+/m0/s1 XXKIWCKZQFBXIR-GXQSQTKBSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;COC(C)=O;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID006174 CID_442101 Cichoriin cichoriin|cichorioside|cichoriin CID_442101 CHEBI:3693 5T3VO03BTR SCHEMBL1536006 MolPort-046-790-539 OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 WNBCMONIPIJTSB-TVKJYDDYSA-N CC1CCC2CCC(CC3CCCCC3)CC2C1 OC1CCC2CCC(OC3CCCCO3)CC2O1 O=c1ccc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID006175 CID_30945 3-Methyl-2(5H)-furanone 3-methyl-2(5h)-furanone|3-methyl 2-(5h)-furanone CID_30945 ZINC000002015746 N9KXQ3851K SCHEMBL908521 MolPort-003-931-705 O=C1OCC=C1C O=COCC=C5C InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3 VGHBEMPMIVEGJP-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=CCOC1=O IMPPAT3_PHYID006176 CID_68289 Sesamol sesamol CID_68289 CHEMBL1517998 CHEBI:9126 ZINC000000164504 94IEA0NV89 SCHEMBL20959 MolPort-000-145-941 Oc1ccc2c(c1)OCO2 Occcccc6)OCO5 InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 LUSZGTFNYDARNI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cO;c1cOCO1 IMPPAT3_PHYID006177 CID_7476 4'-Methoxyacetophenone p-methoxy acetophenone|p-methoxyacetophenone|4’-methoxy-acetophenone|4’-methoxyacetophenone|acetophenone (4-methoxy) CID_7476 CHEMBL401912 CHEBI:86567 ZINC000000157405 0IRH2BR587 SCHEMBL41285 MolPort-000-831-720 COc1ccc(cc1)C(=O)C COcccccc6))C=O)C InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 NTPLXRHDUXRPNE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC IMPPAT3_PHYID006178 CID_6431131 (Z)-1-(2,2-dimethyl-6-methylidenecyclohexyl)but-2-en-1-one (Z)-beta-damascone|(z)-β-damascone|(z)- β -damascone CID_6431131 SCHEMBL2137071 C/C=C\C(=O)C1C(=C)CCCC1(C)C C/C=C\C=O)CC=C)CCCC6C)C InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,12H,2,6,8-9H2,1,3-4H3/b7-5- IXLLBXDECOMIBP-ALCCZGGFSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C/C=C\C(C)=O;C=C(C)C IMPPAT3_PHYID006179 CID_101634636 11beta,13-Dihydrosalonitenolide 11β,13-dihydrosalonitenolide CID_101634636 CC(=O)OC/C/1=C/[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C)C CC=O)OC/C=C/[C@H]OC=O)[C@H][C@@H]5[C@H]C/C=C\CC\%13)))/C)))OC=O)C)))))C InChI=1S/C19H26O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,12,16-18H,5,7-8,10H2,1-4H3/b11-6-,15-9+/t12-,16-,17+,18+/m0/s1 PMYTWBUCBFNKSN-JGNCHMRASA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 COC(C)=O;C/C(=C/C)C;COC(=O)C;C/C=C(/C)C;CC(=O)OC IMPPAT3_PHYID006180 CID_12248 Pent-3-en-2-one pent-3-en-2-one CID_12248 CHEBI:89540 CC=CC(=O)C CC=CC=O)C InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3 LABTWGUMFABVFG-UHFFFAOYSA-N CC=CC(C)=O IMPPAT3_PHYID006181 CID_6431226 1-Oxaspiro(4.5)dec-6-ene, 2,6,10,10-tetramethyl-, (2S,5S)- trans-theaspirane|trans-theaspiranes CID_6431226 ZINC000001850501 U3NXN11I9X SCHEMBL13309224 C[C@H]1CC[C@@]2(O1)C(=CCCC2(C)C)C C[C@H]CC[C@@]O5)C=CCCC6C)C)))))C InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m0/s1 GYUZHTWCNKINPY-WCQYABFASA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCO2 C1=CC2(CCC1)CCCO2 COC;CC=C(C)C IMPPAT3_PHYID006182 CID_62445 2-Methylbutyl isovalerate 2-methylbutyl isovalerate|(syn_isovaleric acid,2-methylbutyl ester)|2-methylbutyl 3-methylbutyrate(= 2-methylbutyl isovalerate)|2-Methylbutyl isovalerate CID_62445 CHEMBL3182254 7G5TZ5034W SCHEMBL574287 CCC(COC(=O)CC(C)C)C CCCCOC=O)CCC)C))))))C InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3 CYGPPWVXOWCHJB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006183 CID_5362893 4-Methyl-4-hepten-3-one 4-methyl-4-hepten-3-one CID_5362893 ZINC000002015595 SCHEMBL5027289 CC/C=C(/C(=O)CC)\C CC/C=C/C=O)CC)))\C InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+ BDBHRHLQMIKKIB-VOTSOKGWSA-N C/C=C(\C)C(C)=O IMPPAT3_PHYID006184 CID_6433214 Bovolide 3,4-dimethy1-5-pentylidene-2(5h)-furanone|3,4-dimethyl-5-pentylidene-2(5h)-furanone|bovolide (2) CID_6433214 SCHEMBL3106889 CCCC/C=C\1/OC(=O)C(=C1C)C CCCC/C=C/OC=O)C=C/5C))C InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+ MTQPZHNZYWAXEH-JXMROGBWSA-N CC1CCC(C)C1 CC1CCC(O)O1 C=C1C=CC(=O)O1 C/C=C1/OC(=O)C(C)=C1C IMPPAT3_PHYID006185 CID_6429131 Eudesma-4(15),7-dien-1-b-ol eudesma-4(15),7-dien-1-b-ol|eudesma-4(15),7-dien-1b-ol|eudesma-4(15),7-dien-1 β-ol|eudesma-4(15),7-dien-1- β -ol|eudesma- 4(15),7-dien-1β- ol|eudesma-4 (15),7dien-1β-ol|eudesma-4(15),7-dien-1-β-ol|eudesma-4(15),7-dien-4β-ol|f eudesma-4(15),7-dien-1β-ol|Eudesma-4(15),7-dien-1-b-ol CID_6429131 C=C1CC[C@H]([C@]2(C1CC(=CC2)C(C)C)C)O C=CCC[C@H][C@]C6CC=CC6))CC)C)))))C))O InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h7,10,13-14,16H,3,5-6,8-9H2,1-2,4H3/t13?,14-,15-/m1/s1 FGPDTARJOXRWJD-JVIGXAJISA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID006186 CID_18591 2-Methyloctane 2-methyl-octane|2-methyloctane|2-methyl-octane|2-Methyloctane|octane, 2-methyl|isononane CID_18591 ZINC000001602836 AV5KXW7I9L SCHEMBL83991 CCCCCCC(C)C CCCCCCCC)C InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3 ZUBZATZOEPUUQF-UHFFFAOYSA-N IMPPAT3_PHYID006187 CID_136810 1,3-Di-tert-butylbenzene 1,3-di-tertbutyl benzene CID_136810 CHEBI:88865 ZINC000001764611 SCHEMBL129151 MolPort-003-928-916 CC(c1cccc(c1)C(C)(C)C)(C)C CCcccccc6)CC)C)C)))))))C)C InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3 ILNDSSCEZZFNGE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID006188 CID_17218 2-Methyl-1-hexadecanol 2-methyl-1-hexadecanol|2-Methyl-1-hexadecanol CID_17218 SCHEMBL704286 CCCCCCCCCCCCCCC(CO)C CCCCCCCCCCCCCCCCO))C InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3 FCSBKDJGLIURSH-UHFFFAOYSA-N CO IMPPAT3_PHYID006189 CID_5363532 [(Z)-octadec-8-enyl] acetate z-8-octadecen-1-ol acetate CID_5363532 SCHEMBL4929136 CCCCCCCCC/C=C\CCCCCCCOC(=O)C CCCCCCCCC/C=C\CCCCCCCOC=O)C InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h11-12H,3-10,13-19H2,1-2H3/b12-11- VVXFHXJUFYJYBT-QXMHVHEDSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID006190 CID_233572 p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)- 2,5-di-tert octyl-p-benzoquinone CID_233572 CHEMBL4206102 ZINC000001664791 SCHEMBL7108805 CC(C1=CC(=O)C(=CC1=O)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C CCC=CC=O)C=CC6=O)))CCCC)C)C)))C)C))))))CCC)C)C)))C InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3 RLNQIORMPFHCHW-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=CC(=O)C(C)=CC1=O IMPPAT3_PHYID006191 CID_222528 Deoxycholic acid choleic acid CID_222528 CHEMBL406393 CHEBI:28834 ZINC000003914810 005990WHZZ SCHEMBL4300 MolPort-002-507-414 O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)O))))C))))))C)))))))))C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;CC(=O)O IMPPAT3_PHYID006192 CID_5365022 17-Pentatriacontene 17-pentatriacontene|17-Pentatriacontene CID_5365022 ZINC000100307567 SCHEMBL2021345 CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33+ BLCUZCCTSBVFSV-LAPDZXRHSA-N C/C=C/C IMPPAT3_PHYID006193 CID_5281498 Salonitenolide salonitenolide CID_5281498 CHEMBL270061 CHEBI:9013 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O OC/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C/CC\%13)))/C)))O InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1 BLDTUWFMPJJRPR-PNQYDXICSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C IMPPAT3_PHYID006194 CID_45356919 Asiaticoside A madecassoside|Madecassoside|medacassoside CID_45356919 ZINC000238808796 MolPort-005-933-039 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1 BNMGUJRJUUDLHW-CIZDPPTDSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID006195 CID_108062 Asiaticoside asiaticoside|asiaticoside CID_108062 SCHEMBL664796 MolPort-005-933-145 OCC1OC(OCC2OC(OC(=O)C34CCC(C(C4C4=CCC5C(C4(CC3)C)(C)CCC3C5(C)CC(C(C3(C)CO)O)O)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O OCCOCOCCOCOC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)CO)))O))O)))))))))))))C))C)))))))CCC6O))O))O)))))))CCC6OCOCC)CCC6O))O))O)))))))O))O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 WYQVAPGDARQUBT-UHFFFAOYSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;CC=C(C)C;COC(C)OC IMPPAT3_PHYID006196 CID_73412 Madecassic acid madecassic acid|brahmic acid CID_73412 CHEMBL481854 CHEBI:73058 ZINC000014243546 M7O1N24J82 SCHEMBL153239 MolPort-028-744-491 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 PRAUVHZJPXOEIF-AOLYGAPISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID006197 CID_119034 Asiatic acid asiatic acid|asiatic-acid|asiatic acid CID_119034 CHEMBL404313 CHEBI:2873 ZINC000008221271 9PA5A687X5 SCHEMBL3285999 MolPort-009-649-413 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 JXSVIVRDWWRQRT-UYDOISQJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID006198 CID_12302703 Isothankunic acid isothankunic acid|Isothankunic acid CID_12302703 OCC1(C)C(O)CCC2(C1(O)C(O)CC1(C2CC=C2C1(C)CCC1(C2C(C)C(CC1)C)C(=O)O)C)C OCCC)CO)CCCC6O)CO)CCC6CC=CC6C)CCCC6CC)CCC6))C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35) BMPKVVLYKVNDQD-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID006199 CID_69569689 (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid madasiatic acid CID_69569689 ZINC000085511913 SCHEMBL5797165 O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H]([C@@H](C3)O)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@@H](CC2)C)C(=O)O O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@H][C@@H]C6)O))O))))C))CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19-,20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 WRACWYWAPQQRKC-QZSWZRGBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID006200 CID_73415765 Unii-CQ2F5O6yiy asiaticoside a CID_73415765 CQ2F5O6YIY OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O))O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40-,41-,42+,44-,45+,46-,47-,48+/m1/s1 BNMGUJRJUUDLHW-ODCOUYPHSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@H](C)OC IMPPAT3_PHYID006201 CID_91618002 Terminoloside asiaticoside b CID_91618002 ZINC000253390048 17E01H280E MolPort-046-790-450 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1 NNWMHSNRRWMMBI-PJISEHJASA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID006202 CID_3646534 (2-Hydroxy-4,6-dimethoxyphenyl)-phenylmethanone hydrocotylin CID_3646534 ZINC000002169043 SCHEMBL9339191 MolPort-046-864-657 COc1cc(O)c(c(c1)OC)C(=O)c1ccccc1 COcccO)ccc6)OC)))C=O)cccccc6 InChI=1S/C15H14O4/c1-18-11-8-12(16)14(13(9-11)19-2)15(17)10-6-4-3-5-7-10/h3-9,16H,1-2H3 RVXZNIXBABAEQZ-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cOC;cO;cC(c)=O IMPPAT3_PHYID006203 CID_442351 alpha-Chamigrene alpha-chamigrene|alpha-chamigrene|α- chamigrene CID_442351 CHEBI:10220 CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C CC=CC[C@@]CC6))C=CCCC6C)C)))))C InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 SIBCECUUMHIAAM-OAHLLOKOSA-N C1CCC2(CC1)CCCCC2 C1CCC2(CC1)CCCCC2 C1=CC2(CC=CCC2)CCC1 CC=C(C)C IMPPAT3_PHYID006204 CID_5367744 3-Hexen-2-one 3-hexen-2-one|3­-hexen-2-one CID_5367744 ZINC000002031166 SCHEMBL319621 CC/C=C/C(=O)C CC/C=C/C=O)C InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4+ LPCWMYHBLXLJJQ-SNAWJCMRSA-N C/C=C/C(C)=O IMPPAT3_PHYID006205 CID_5363537 (E)-5-Nonen-2-one 5-nonen-2-one CID_5363537 CHEBI:167144 S997U4XU8E SCHEMBL1784552 CCC/C=C/CCC(=O)C CCC/C=C/CCC=O)C InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+ RXFZCBZCGBDPDT-AATRIKPKSA-N CC(C)=O;C/C=C/C IMPPAT3_PHYID006206 CID_7018 Anthrone 9-anthrone|anthrone CID_7018 CHEMBL124440 CHEBI:33835 ZINC000001017610 FP0FJ7K744 SCHEMBL18143 MolPort-001-779-692 O=C1c2ccccc2Cc2c1cccc2 O=Ccccccc6Ccc%10cccc6 InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 RJGDLRCDCYRQOQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 cC(=O)c IMPPAT3_PHYID006207 CID_152304 Gulonic acid d-gulonic acid CID_152304 CHEBI:87753 ZINC000005131990 1HB2H1463Q SCHEMBL338748 OC[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O OC[C@H][C@@H][C@H][C@H]C=O)O))O))O))O))O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 RGHNJXZEOKUKBD-KKQCNMDGSA-N CO;CC(=O)O IMPPAT3_PHYID006208 CID_9548714 Dammarane dammarane|dammarane CID_9548714 CHEBI:36488 ZINC000059588956 SCHEMBL333437 CC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C CCCCC[C@H][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1 OORMXZNMRWBSTK-LGFJJATJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 IMPPAT3_PHYID006209 CID_3086007 Ginsenosides ginsenoside|ginsenoside rf2 CID_3086007 CC(=CCCC([C@H]1CC[C@@]2(C1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C CC=CCCC[C@H]CC[C@@]C5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1 NLHQJXWYMZLQJY-SWIZOJJJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID006210 CID_10372074 quadranoside IV quadranoside iv CID_10372074 CHEMBL500352 CHEBI:67952 ZINC000049889165 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1 OEGYWKLSOORPGU-SXLQXSQGSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID006211 CID_5281792 Rosmarinic acid rosmarinic acid|Rosmarinic acid CID_5281792 CHEMBL324842 CHEBI:50371 ZINC000000899870 MQE6XG29YI SCHEMBL1650675 MolPort-001-740-341 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6)O))O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCc1ccccc1 c/C=C/C(=O)OC;CC(=O)O;cO IMPPAT3_PHYID006212 CID_21669105 Ursolic acid lactone ursolic acid lactone CID_21669105 CHEMBL485989 ZINC000049872295 SCHEMBL1249916 C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(CC[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5=O InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 JGZVNQDYYGVIBP-RUOWOPRNSA-N CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 COC(=O)C;CO IMPPAT3_PHYID006213 CID_118487 2,4-Heptadienol 2,4-heptadienol CID_118487 SCHEMBL1245951 CCC=CC=CCO CCC=CC=CCO InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3 MDRZSADXFOPYOC-UHFFFAOYSA-N CC=CC=CC;CO IMPPAT3_PHYID006214 CID_5316900 Quercetin 3,3'-dimethyl ether quercetin-3,3-dimethyl ether|Quercetin-3,3-dimethyl ether CID_5316900 CHEMBL511363 CHEBI:146138 J03N0KJ42I SCHEMBL1252850 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O COcccccc6O))))cocccO)ccc6c=O)c%10OC)))))O InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 FMEHGPQTMOPUGM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID006215 CID_9997745 Senecioylplenolin senecioylplenolin|Senecioylplenolin CID_9997745 ZINC000136765753 CC(=CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C CC=CC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C))))))))))C InChI=1S/C20H26O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11-14,17-18H,9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1 WUJIVXGLPLDVMY-QUQQNCTQSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 CC(C)=CC(=O)OC;O=C1C=CCC1;COC(=O)C IMPPAT3_PHYID006216 CID_14633237 Nonadecanoic acid (tetratriacontan-1-yl) ester tetratriacontanyl nonadecanoate|Tetratriacontanyl nonadecanoate CID_14633237 ZINC000086046717 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCC InChI=1S/C53H106O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-55-53(54)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3 LLVUYTSXTGPLQB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006217 CID_5466638 Centipedic acid centipedic acid CID_5466638 CHEMBL1989337 ZINC000001626251 C/C(=C\CCc1cocc1)/CC/C=C(\C(=O)O)/CCC=C(C)C C/C=C\CCccocc5))))))))/CC/C=C\C=O)O))/CCC=CC)C InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12- UKHQJOTZHQQZBX-BAOHTXIFSA-N C1CCCC1 C1CCOC1 c1ccoc1 C/C=C(\C)C;coc;C/C=C(/C)C(=O)O;CC=C(C)C IMPPAT3_PHYID006218 CID_182376 Microhelenin B microhelenin b CID_182376 CCC(C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C)))))))))C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-14,16-17H,6,9H2,1-5H3/t10?,11-,12+,13+,14-,16-,17+,20+/m1/s1 VSRLMYQKLUPERI-JCQBEPMYSA-N CC1CC2CCC3CCC(C)C3CC2C1 OC1CC2CC3C(O)CCC3CCC2O1 O=C1CC2CC3C(=O)C=CC3CCC2O1 CC(=O)OC;O=C1C=CCC1;COC(=O)C IMPPAT3_PHYID006219 CID_5271805 Ginkgetin ginkgetin|ginkgetin 7''-o-beta-d-glucopyranoside|Ginkgetin CID_5271805 CHEMBL377324 CHEBI:5353 ZINC000001531664 SCHEMBL888410 MolPort-020-005-958 COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6ccO)cccc6occc6=O)))cccccc6))O)))))))))O)))))))ccc=O)cco6)cccc6O)))OC InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3 AIFCFBUSLAEIBR-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID006220 CID_101316887 Baccatin baccatin CID_101316887 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C31OOC1([C@H]2CC(C)(C)CC1)C=C3)C)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@@]C6OOC[C@H]6CCC)C)CC6)))))C=C6))))))C)))))C InChI=1S/C29H46O4/c1-23(2)12-13-28-14-15-29(33-32-28)26(6)10-8-19-24(3,4)22(31)18(30)16-25(19,5)20(26)9-11-27(29,7)21(28)17-23/h14-15,18-22,30-31H,8-13,16-17H2,1-7H3/t18-,19+,20-,21+,22+,25+,26-,27+,28?,29?/m1/s1 FMQSPIDOGLAJKQ-GPFIYXOFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12CC4 C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12OO4 C1=CC23OOC14CCCCC4C2CCC1C2CCCCC2CCC13 CO;COOC;CC=CC IMPPAT3_PHYID006221 CID_6436208 Cephalomannine cephalomannine CID_6436208 CHEMBL305522 ZINC000094303206 N799XED1KL SCHEMBL33711 MolPort-006-823-825 C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)\C C/C=C/C=O)N[C@H][C@H]C=O)O[C@H]C[C@@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))OC=O)C)))))C))O))))))OC=O)C)))))))))))O))cccccc6)))))))))\C InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 DBXFAPJCZABTDR-WBYYIXQISA-N CC(CCC1CCCCC1)CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2 OC(CCC1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 C/C=C(\C)C(=O)NC;COC(C)=O;CO;cC(=O)OC;COC;CC(=O)C;CC(=C(C)C)C;CC(=O)OC IMPPAT3_PHYID006222 CID_36314 Paclitaxel paclitaxel|taxol|Taxol CID_36314 CHEMBL428647 CHEBI:45863 ZINC000096006020 P88XT4IS4D SCHEMBL3976 MolPort-001-742-627 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C CC=O)O[C@H]C=O)[C@]C)[C@@H]O)C[C@@H][C@][C@H]6[C@@H][C@]CC%12=CC)[C@@H]OC=O)[C@@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))O))))C6))))C)C))O))OC=O)cccccc6))))))))))CO4))OC=O)C InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 RCINICONZNJXQF-MZXODVADSA-N CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1 OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 CC(=O)OC;CC(=O)C;CO;CC(=C(C)C)C;COC(C)=O;cC(=O)NC;cC(=O)OC;COC IMPPAT3_PHYID006223 CID_65366 Baccatin III baccatine iii|baccatin iii CID_65366 CHEMBL288043 CHEBI:32898 ZINC000004102268 40K5PZ0K67 SCHEMBL3118475 MolPort-003-940-535 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C CC=O)O[C@H]C=O)[C@]C)[C@@H]O)C[C@@H][C@][C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)cccccc6))))))))))CO4))OC=O)C InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 OVMSOCFBDVBLFW-VHLOTGQHSA-N CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)C1CCCCC1 OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12 O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1 CC(=O)OC;COC;CC(=O)C;CO;CC(=C(C)C)C;cC(=O)OC IMPPAT3_PHYID006224 CID_44257761 Isoschaftoside 4'-O-glucoside isoschaftoside-4'-o-glucoside CID_44257761 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))O InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14?,15?,19-,20+,21+,24-,25-,26?,27?,28?,30-,31-,32+/m0/s1 JUJNPKAGUBZERG-NRGCCYQVSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;COC;cO;coc;c=O;cO[C@@H](C)OC IMPPAT3_PHYID006225 CID_440221 1,6-bis-O-galloyl-beta-D-glucose 1-6-di-galloyl-glucopyranose|1-6-di-o-galloyl-beta-d-glucose|1,6-digalloylglucose-beta-d-pyranose-form|beta-d-1,6-di-o-galloylglucose CID_440221 CHEMBL522251 CHEBI:15723 ZINC000004096316 SCHEMBL10379318 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6O))O))OC=O)cccO)ccc6)O))O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 LYGRISUQIZNHGM-IVABAYMNSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC(O)C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(OC(=O)c2ccccc2)O1)c1ccccc1 CO;cO;cC(=O)OC;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID006226 CID_442619 Neoschaftoside neoschaftoside|Neoschaftoside|neoshaftoside CID_442619 CHEBI:7513 ZINC000004098558 MolPort-039-338-965 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@H]OC[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17+,18+,21-,22+,23+,25+,26-/m0/s1 MMDUKUSNQNWVET-NVUFNTJXSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID006227 CID_13572 6-Methylheptan-2-one 6-methyl-2-heptanone|6-methylheptan-2-one CID_13572 ZINC000001671497 N203Q7UI56 SCHEMBL130602 MolPort-003-913-787 CC(CCCC(=O)C)C CCCCCC=O)C)))))C InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3 DPLGXGDPPMLJHN-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID006228 CID_10263 1,2,3,4-Tetramethylbenzene 1,2,3,4-tetramethylbenzene CID_10263 CHEMBL1797278 CHEBI:38997 ZINC000001609579 96WT7D2WXJ SCHEMBL37955 MolPort-001-789-996 Cc1c(C)ccc(c1C)C CccC)cccc6C))C InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3 UOHMMEJUHBCKEE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID006229 CID_141033 2-Cyclohexen-1-one, 3,6,6-trimethyl- 3,6,6-trimethyl-2-cyclohexen-1-one CID_141033 SCHEMBL959235 CC1=CC(=O)C(CC1)(C)C CC=CC=O)CCC6))C)C InChI=1S/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3 DKUDUXARZQESDM-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C IMPPAT3_PHYID006230 CID_10403 Cyclooctanone cyclooctanone CID_10403 CHEMBL18737 ZINC000003860309 Z4GO9P8SUZ SCHEMBL181981 MolPort-001-759-287 O=C1CCCCCCC1 O=CCCCCCCC8 InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2 IIRFCWANHMSDCG-UHFFFAOYSA-N CC1CCCCCCC1 OC1CCCCCCC1 O=C1CCCCCCC1 CC(=O)C IMPPAT3_PHYID006231 CID_20861 4-Ethylbenzaldehyde 4-ethylbenzaldehyde|p-ethylbenzaldehyde CID_20861 CHEMBL1887227 CHEBI:167400 ZINC000002003388 289PPW3SG4 SCHEMBL154747 MolPort-000-871-181 CCc1ccc(cc1)C=O CCcccccc6))C=O InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3 QNGNSVIICDLXHT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID006232 CID_29995 3-Ethyl-4-methyl-1H-pyrrole-2,5-dione 3-ethyl-4-methyl-1h-pyrrole-2,5- - dione|3-ethyl-4-methyl-1h-pyrrole-2,5-dione (2-ethyl-3-methylmaleimide) CID_29995 ZINC000005509277 S5G691PF96 SCHEMBL6239729 CCC1=C(C)C(=O)NC1=O CCC=CC)C=O)NC5=O InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10) CUBICSJJYOPOIA-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)N1 O=C1C=CC(=O)N1 CC1=C(C)C(=O)NC1=O IMPPAT3_PHYID006233 CID_10725569 5-pentyl-3H-furan-2-one 5-pentyl-3h-furan-2-one CID_10725569 MDN0631PBW SCHEMBL704205 CCCCCC1=CCC(=O)O1 CCCCCC=CCC=O)O5 InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3 PGAMJXWVUGDLRA-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CC=CO1 CC1=CCC(=O)O1 IMPPAT3_PHYID006234 CID_71370288 3,3-Dimethyloctane-2,7-dione 3,3-dimethyl-2,7-octanedione CID_71370288 SCHEMBL21544556 CC(=O)CCCC(C(=O)C)(C)C CC=O)CCCCC=O)C))C)C InChI=1S/C10H18O2/c1-8(11)6-5-7-10(3,4)9(2)12/h5-7H2,1-4H3 RMVQEJVZIPNRJR-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID006235 CID_156477 (1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate 2-methylpropanoic acid 2,2-dimethyl-1-(2-hydroxy-1-methylethyl) propyl ester CID_156477 CHEBI:145717 OCC(C(C(C)(C)C)OC(=O)C(C)C)C OCCCCC)C)C))OC=O)CC)C)))))C InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3 YXISVHDWGVMPGJ-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID006236 CID_71401376 7-Formylcyclopenta[c]pyran-4-carboxylic acid cerberinic acid CID_71401376 O=Cc1ccc2-c1cocc2C(=O)O O=Ccccc-c5cocc6C=O)O InChI=1S/C10H6O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-5H,(H,12,13) SAUXEYGZKWTNEU-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC=O;coc;cC(=O)O IMPPAT3_PHYID006237 CID_13786166 Cerbinal cerbinal|cervinal CID_13786166 ZINC000013385061 MolPort-035-706-013 COC(=O)c1cocc2-c1ccc2C=O COC=O)ccocc-c6ccc5C=O InChI=1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3 PNHQFFOWCUDBPX-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC(=O)OC;coc;cC=O IMPPAT3_PHYID006238 CID_14033815 Olivil 4'-O-glucoside olivil-4'-o-glucoside CID_14033815 ZINC000038143574 MolPort-001-741-077 OC[C@@H]1[C@H](OC[C@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O OC[C@@H][C@H]OC[C@]5O)Ccccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))cccccc6)OC)))O InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1 SXGSYHDLSPXCMU-CTQTXEDXSA-N C1CCC(CC2CCC(CC3CCC(C4CCCCC4)C3)CC2)CC1 C1CCC(C2CC(CC3CCC(OC4CCCCO4)CC3)CO2)CC1 c1ccc(C2CC(Cc3ccc(OC4CCCCO4)cc3)CO2)cc1 CO;cOC;COC;cO;cO[C@@H](C)OC IMPPAT3_PHYID006239 CID_91884924 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol cerberidol CID_91884924 ZINC000013385051 MolPort-035-706-106 OCCC1=C(CO)[C@H](CC1)CO OCCC=CCO))[C@H]CC5))CO InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1 SNRXLUZYBRTVHL-MRVPVSSYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CO;CC(=C(C)C)C IMPPAT3_PHYID006240 CID_14466835 (1R,4S,7R)-1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol cyclocerberidol CID_14466835 ZINC000013414861 OCC[C@@]12CC[C@H]([C@@]2(O)CO)CO1 OCC[C@]CC[C@H][C@@]5O)CO)))CO6 InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2/t7-,8+,9-/m0/s1 ZTVGFVPGILCAPR-YIZRAAEISA-N C1CC2CCC1C2 C1CC2CC1CO2 C1CC2CC1CO2 CO;COC IMPPAT3_PHYID006241 CID_14466830 Epoxycerberidol epoxycerberidol|Epoxycerberidol CID_14466830 ZINC000034302845 OCC[C@]12CC[C@@H]([C@@]2(O1)CO)CO OCC[C@@]CC[C@@H][C@@]5O6)CO)))CO InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1 KKVIERCIKBQLQG-VGMNWLOBSA-N C1CC2CC2C1 C1CC2OC2C1 C1CC2OC2C1 CO;C[C@]1(C)O[C@@]1(C)C IMPPAT3_PHYID006242 CID_71439415 Cerberic acid cerberic acid CID_71439415 ZINC000013385049 MolPort-035-706-543 COC(=O)c1cocc2-c1ccc2C(=O)O COC=O)ccocc-c6ccc5C=O)O InChI=1S/C11H8O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h2-5H,1H3,(H,12,13) KDGWNSIWYWYPGB-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC(=O)OC;coc;cC(=O)O IMPPAT3_PHYID006243 CID_101338814 Cerleaside A cerleaside a CID_101338814 ZINC000255269379 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30-/m0/s1 SWTJRDUVJNXNMX-FDZAREAZSA-N CC1CCC(C2CCC34CCC5CC(CC6CCCCC6)CCC5C3CCC2C4C)C1 OC1CC(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4O)CO1 O=C1C=C(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4=O)CO1 COC;CO[C@@H](C)OC;CO;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID006244 CID_441851 Cerbertin cerbertin CID_441851 CHEBI:3555 CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@@H]O[C@@H]3[C@][C@]7O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))C=O)))))))O[C@H][C@@H]6O))C InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1 NIVUJUXAQJVVHT-SXAYMNBUSA-N CC1CCC(C2CCC3C4CCC5CC(CC6CCCCC6)CCC5C4C4CC4C23)C1 OC1CC(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1 O=C1C=C(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1 COC;CC(=O)OC;CO[C@@H](C)OC;C[C@@H]1O[C@@H]1C;CO;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID006245 CID_158041 Tanghinoside tanghinoside CID_158041 COC1C(OC(=O)C)C(OC2CCC3(C(C2)CC2C4(C3CCC3(C4(O)CCC3C3=CC(=O)OC3)C)O2)C)OC(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)C COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))O3)))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C InChI=1S/C44H66O20/c1-18-35(63-39-34(53)32(51)30(49)25(62-39)17-57-38-33(52)31(50)29(48)24(15-45)61-38)36(55-5)37(59-19(2)46)40(58-18)60-22-6-9-41(3)21(13-22)14-27-44(64-27)26(41)8-10-42(4)23(7-11-43(42,44)54)20-12-28(47)56-16-20/h12,18,21-27,29-40,45,48-54H,6-11,13-17H2,1-5H3 MVAHEKHGGTVTDW-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CC4CC423)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1 COC;COC(C)=O;COC(C)OC;CC1OC1(C)C;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID006246 CID_20055044 Tanghinin tanghinin CID_20055044 CHEBI:66192 358J7D3ZXI SCHEMBL868300 CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@H]([C@@H]1O)C CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1 BTRWTSHCXGFFFL-NNYOWCKQSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 CC1=CC(=O)OC1;COC;C[C@@H]1O[C@@]1(C)C;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID006247 CID_11498684 Manghaslin manghaslin CID_11498684 CHEMBL4103957 CHEBI:169386 ZINC000095913431 MolPort-019-936-764 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))cccccc6)O))O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 HKNBJSRIYRDSLB-MAWNCODISA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID006248 CID_158042 Acetylthevetin B acetylthevetin b CID_158042 COC1C(OC(=O)C)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)C COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C InChI=1S/C44H68O19/c1-19-36(63-40-35(53)33(51)31(49)28(62-40)18-57-39-34(52)32(50)30(48)27(16-45)61-39)37(55-5)38(59-20(2)46)41(58-19)60-23-8-11-42(3)22(15-23)6-7-26-25(42)9-12-43(4)24(10-13-44(26,43)54)21-14-29(47)56-17-21/h14,19,22-28,30-41,45,48-54H,6-13,15-18H2,1-5H3 ILSCMGXPNCDKNU-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;COC(C)=O;COC(C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID006249 CID_101831582 Cerberalignan K cerberalignan k CID_101831582 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)c1cc(cc(c1O)OC)[C@@]1(O)COC([C@H]1CO)c1ccc(c(c1)OC)O)O)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)cccccc6O))OC))))[C@@]O)COC[C@H]5CO)))cccccc6)OC)))O)))))))))))))O))))))))O InChI=1S/C39H44O13/c1-48-31-9-19(5-6-29(31)43)38-28(17-42)39(47,18-52-38)23-12-26(37(46)34(13-23)51-4)25-8-21(11-33(50-3)36(25)45)35-24-14-30(44)32(49-2)10-20(24)7-22(15-40)27(35)16-41/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38?,39-/m0/s1 RFUUQKXDVDMMSX-RZSVOACUSA-N C1CCC(C2CCC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1 C1CCC(C2CC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)CO2)CC1 c1ccc(C2CC(c3cccc(-c4cccc(C5CCCc6ccccc65)c4)c3)CO2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID006250 CID_101831583 Cerberalignan L cerberalignan l CID_101831583 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)c1cc(cc(c1O)OC)[C@H]1OC[C@]([C@@H]1CO)(O)c1ccc(c(c1)OC)O)O)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)cccccc6O))OC))))[C@H]OC[C@][C@@H]5CO)))O)cccccc6)OC)))O)))))))))))))O))))))))O InChI=1S/C39H44O13/c1-48-31-10-19-7-22(15-40)27(16-41)35(24(19)14-30(31)44)20-8-25(36(45)33(11-20)50-3)26-9-21(12-34(51-4)37(26)46)38-28(17-42)39(47,18-52-38)23-5-6-29(43)32(13-23)49-2/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38+,39-/m0/s1 AGPXZLYNVBYGTK-GKJAATHNSA-N C1CCC(C2CCC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1 C1CCC(C2COC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1 c1ccc(C2COC(c3cccc(-c4cccc(C5CCCc6ccccc65)c4)c3)C2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID006251 CID_261859 Gardenin A gardenin|gardenin a|5-hydroxy-6,7,8,3',4',5'-hexamethoxy-hexamethoxyflavone (gardenin A)|5-hydroxy-6,7,8,3',4',5'-hexamethoxy-hexamethoxyflavone (gardenin a)|Gardenin|Gardenin A CID_261859 CHEMBL77705 ZINC000001615112 24J0W87Z43 SCHEMBL1764114 MolPort-009-754-983 COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COccOC))cccc6OC))))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 MQBFFYQCZCKSBX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID006252 CID_96539 Gardenin B gardenin b|5-hydroxy-6,7,8,4'-tetramethoxyflavone (gardenin B)|5-hydroxy-6,7,8,4'-tetramethoxyflavone (gardenin b)|Gardenin B CID_96539 CHEMBL226512 CHEBI:79628 ZINC000001723552 313E89KN5E SCHEMBL1764516 MolPort-003-665-805 COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COcccccc6))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 LXEVSYZNYDZSOB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID006253 CID_3084508 Gardenin E gardenin e|Gardenin E CID_3084508 1P0VUS02QZ SCHEMBL2139264 COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COccO)cccc6O)))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3 PKCHTMJVPXNXSA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID006254 CID_15560324 Gypsogenic acid gypsogenic acid|Gypsogenic acid CID_15560324 CHEMBL2386654 CHEBI:71531 ZINC000034582550 SCHEMBL1045684 OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)O)O)(C)C OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)C=O)O)))O)))))))))))))))C)C InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 PAIBKVQNJKUVCE-JUENUIDLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID006255 CAS_145887-88-3 Cerpegin cerpegin O=C1OC(c2c1c(=O)[nH]cc2)(C)C O=COCcc5c=O)[nH]cc6))))))C)C InChI=1S/C9H9NO3/c1-9(2)5-3-4-10-7(11)6(5)8(12)13-9/h3-4H,1-2H3,(H,10,11) KHMVIOWJEDISGR-UHFFFAOYSA-N CC1CCCC2CCC(C)C12 OC1NCCC2COC(O)C21 O=C1OCc2cc[nH]c(=O)c21 cC(=O)OC;c=O;c[nH]c IMPPAT3_PHYID006256 CID_412 Nornicotine (+)-nornicotine|nornicotine|nor-nicotine CID_412 CHEMBL1132 SCHEMBL158145 MolPort-000-006-214 C1CNC(C1)c1cccnc1 CCNCC5)ccccnc6 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 MYKUKUCHPMASKF-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2CCCN2)c1 cnc;CNC IMPPAT3_PHYID006257 CID_195840 Nocturnoside A nocturnoside a|Nocturnoside A CID_195840 OC[C@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC3=CCC4C([C@]3(CC2O)C)CC[C@]2(C4C[C@H]3[C@@H]2[C@@H](C2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CCCC[C@]6CC%10O)))C))CC[C@]C6C[C@H][C@@H]5[C@@H]CO5)CC[C@H]CO6))C)))))C))))))C)))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C56H90O28/c1-20-7-10-55(75-18-20)21(2)34-29(82-55)12-25-23-6-5-22-11-26(27(61)13-54(22,4)24(23)8-9-53(25,34)3)56(84-52-45(73)41(69)38(66)32(16-59)78-52)48(81-49-42(70)35(63)28(62)19-74-49)47(80-51-44(72)40(68)37(65)31(15-58)77-51)46(33(17-60)83-56)79-50-43(71)39(67)36(64)30(14-57)76-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21+,23?,24?,25?,26?,27?,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50+,51+,52+,53+,54+,55?,56+/m1/s1 HXWQHQCQOBWGDB-VDYHUCKYSA-N C1CCC(CC2CCC(CC3CCCCC3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2COC(OC3CCCCO3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2OC2CCCCO2)OC1 C1=C2CC(C3(OC4CCCCO4)OCC(OC4CCCCO4)C(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;C[C@](O[C@@H](C)OC)(C)OC;CC=C(C)C;COC(C)(C)OC;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID006258 CID_76964609 beta-Fenchyl acetate beta-Fenchyl acetate|β-fenchyl acetate (endo)|[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate CID_76964609 CC(=O)O[C@H]1[C@]2(C)CC[C@@H](C1(C)C)C2 CC=O)O[C@H][C@]C)CC[C@@H]C6C)C))C5 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12-/m1/s1 JUWUWIGZUVEFQB-CKYFFXLPSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID006259 CID_12129 2,2-Diethoxyethanol 2,2-diethoxyethanol CID_12129 ZINC000001699883 6T6P26VUF6 SCHEMBL605278 MolPort-005-938-656 OCC(OCC)OCC OCCOCC)))OCC InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3 IKKUKDZKIIIKJK-UHFFFAOYSA-N CO;COC(C)OC IMPPAT3_PHYID006260 CID_7681 N,N-Dimethylbenzylamine n,n-dimethylbenzylamine|benzyldimethylamine CID_7681 CHEMBL45591 ZINC000001680865 TYP7AXQ1YJ SCHEMBL15900 MolPort-001-790-236 CN(Cc1ccccc1)C CNCcccccc6)))))))C InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 XXBDWLFCJWSEKW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN(C)C IMPPAT3_PHYID006261 CID_80169 Ethyl diethoxyacetate ethyl diethoxyacetate CID_80169 ZINC000002166890 SCHEMBL143815 MolPort-000-146-217 CCOC(=O)C(OCC)OCC CCOC=O)COCC)))OCC InChI=1S/C8H16O4/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3 XCLBIKIQSCTANZ-UHFFFAOYSA-N COC(=O)C(OC)OC IMPPAT3_PHYID006262 CID_12932773 Cycloheptanol, 2-chloro-, trans- 2-chlorocycloheptanol CID_12932773 ZINC000039343042 O[C@H]1CCCCC[C@@H]1Cl O[C@H]CCCCC[C@@H]7Cl InChI=1S/C7H13ClO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5H2/t6-,7-/m0/s1 ZVHKXELYDFJYOO-BQBZGAKWSA-N C1CCCCCC1 C1CCCCCC1 C1CCCCCC1 CO;CCl IMPPAT3_PHYID006263 CID_537397 8-Hydroxy-2-octanone 8-hydroxy-2-octanone CID_537397 SCHEMBL2525609 OCCCCCCC(=O)C OCCCCCCC=O)C InChI=1S/C8H16O2/c1-8(10)6-4-2-3-5-7-9/h9H,2-7H2,1H3 UMDPPTMXBUCHCM-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID006264 CID_226486 4-Allyl-2,6-dimethoxyphenol methoxyeugenol|4-allyl-2,6-dimethoxyphenol|methoxyeugenol (2,6-dimethoxy-4-allylphenol)|4-allyl-2,6-dimethoxyphenol (tent.)|4-allylsyringol CID_226486 CHEMBL2059292 CHEBI:86562 ZINC000000404273 8VF00YWP89 SCHEMBL293977 MolPort-001-784-467 COc1cc(CC=C)cc(c1O)OC COcccCC=C)))ccc6O))OC InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 FWMPKHMKIJDEMJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;C=CC;cO IMPPAT3_PHYID006265 CID_221691 Hexyl phenylacetate hexyl phenylacetate CID_221691 ZINC000001874360 9OMY0L6TTU SCHEMBL872994 CCCCCCOC(=O)Cc1ccccc1 CCCCCCOC=O)Ccccccc6 InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 MTAHGWGAEGVCLS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID006266 CID_534441 3-Tetradecynoic acid 3-tetradecynoic acid CID_534441 CCCCCCCCCCC#CCC(=O)O CCCCCCCCCCC#CCC=O)O InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-10,13H2,1H3,(H,15,16) NXRVELJJJOMFAM-UHFFFAOYSA-N CC#CC;CC(=O)O IMPPAT3_PHYID006267 CID_16296 Pentyl benzoate amyl benzoate|pentyl benzoate|benzoic acid, pentyl ester CID_16296 ZINC000002038955 CLE7K4B29S SCHEMBL132946 MolPort-001-786-490 CCCCCOC(=O)c1ccccc1 CCCCCOC=O)cccccc6 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 QKNZNUNCDJZTCH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID006268 CID_60999 Benzyl phenylacetate benzyl phenylacetate CID_60999 CHEMBL1303827 CHEBI:174169 ZINC000000394557 A7LDA0CIWF SCHEMBL361779 MolPort-001-790-367 O=C(Cc1ccccc1)OCc1ccccc1 O=CCcccccc6)))))))OCcccccc6 InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2 MIYFJEKZLFWKLZ-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CC1CCCCC1)OCC1CCCCC1 O=C(Cc1ccccc1)OCc1ccccc1 COC(C)=O IMPPAT3_PHYID006269 CID_285097 Dihydrojasmone lactone dihydrojasmone lactone CID_285097 CHEMBL3182347 CHEBI:171848 ANJ13KO1RK SCHEMBL112728 CCCCCCC1(C)CCC(=O)O1 CCCCCCCC)CCC=O)O5 InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3 ALWUKGXLBSQSMA-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID006270 CID_69644 1,1-Diethoxyheptane heptanal diethylacetal CID_69644 ZINC000001845823 SCHEMBL113618 CCCCCCC(OCC)OCC CCCCCCCOCC)))OCC InChI=1S/C11H24O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h11H,4-10H2,1-3H3 UGOCNHASEZIJFQ-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID006271 CID_8159 Heptyl acetate heptyl acetate|heptylacetate CID_8159 CHEMBL2228455 CHEBI:165651 ZINC000001672876 6551B78I5U SCHEMBL36571 MolPort-001-789-805 CCCCCCCOC(=O)C CCCCCCCOC=O)C InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3 ZCZSIDMEHXZRLG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006272 CID_1738124 Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate methyl dihydrojasmonate|methyl-dihydrojasmonate CID_1738124 CHEBI:89741 ZINC000002077816 XM1C2C5MMN SCHEMBL2120759 CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)OC CCCCC[C@@H][C@H]CCC5=O))))CC=O)OC InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1 KVWWIYGFBYDJQC-GHMZBOCLSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C;COC(C)=O IMPPAT3_PHYID006273 CID_78484 1-Methoxyhexane methyl hexyl ether CID_78484 ZINC000002560611 R99K6ANQ7T SCHEMBL57897 MolPort-000-557-716 CCCCCCOC CCCCCCOC InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3 ICBJCVRQDSQPGI-UHFFFAOYSA-N COC IMPPAT3_PHYID006274 CID_442439 (S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one hesperetin-7-neohesperidoside|neohesperidin|Neohesperidin CID_442439 CHEMBL506398 CHEBI:59016 ZINC000008234302 OA5C88H3L0 SCHEMBL121675 MolPort-003-938-738 OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)O))OC))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID006275 CID_120699 (3R,7R,11R,15R)-3,11-bis[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione chaksine|chaksine CID_120699 CHEBI:3569 ZINC000004098434 C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]1CN=C(N1)N)C)[C@@H]1CN=C(N1)N C[C@@H]CCC[C@@H]C=O)OC[C@@H]CCC[C@@H]C=O)OC%16)))[C@@H]CN=CN5)N)))))))))C)))))[C@@H]CN=CN5)N InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1 CGGAHJGHSHWGLE-WJQMWINMSA-N CC1CCCCCCC(C2CCCC2)C(C)CCCCCCC1C1CCCC1 OC1OCCCCCC(C2CNCN2)C(O)OCCCCCC1C1CNCN1 O=C1OCCCCCC(C2CN=CN2)C(=O)OCCCCCC1C1CN=CN1 COC(=O)C;NC1=NCCN1 IMPPAT3_PHYID006276 CID_9859136 Eleutheroside C ethyl alpha-d-galactopyranoside|ethyl α-d-galactopyranoside|Ethyl-a-D-galactopyranoside|ethyl-a-d-galactopyranoside|Ethyl-alpha-D-galacto-pyranoside|Ethyl-alpha-D-galactopyranoside|Ethyl-alpha-D-galactoside CID_9859136 ZINC000013533701 SCHEMBL2446115 MolPort-016-638-330 CCO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O CCO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m1/s1 WYUFTYLVLQZQNH-HNEXDWKRSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@H](C)OC;CO IMPPAT3_PHYID006277 CID_5489114 Hydnocarpin hydnocarpin CID_5489114 OCC1Oc2cc(ccc2OC1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O OCCOcccccc6OC%10cccccc6)OC)))O))))))))))ccc=O)cco6)cccc6O)))O InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3 NMICSFNNFDNGEL-UHFFFAOYSA-N CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCC(c2ccccc2)O3)oc2ccccc12 CO;cO;cOC;c=O;coc IMPPAT3_PHYID006278 CID_71438425 Isohydnocarpin isohydnocarpin|Isohydnocarpin CID_71438425 CHEMBL3601939 OCC1c2cc(cc(c2OC1c1ccc(c(c1)OC)O)O)c1cc(=O)c2c(o1)cc(cc2O)O OCCcccccc6OC9cccccc6)OC)))O))))))))O)))ccc=O)cco6)cccc6O)))O InChI=1S/C25H20O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-9,15,24,26-29,31H,10H2,1H3 GFENFUMHFBPKMO-UHFFFAOYSA-N CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)CC(c2ccccc2)O3)oc2ccccc12 CO;cO;cOC;c=O;coc IMPPAT3_PHYID006279 CID_361510 Emodic acid emodic acid|Emodic acid CID_361510 CHEMBL290914 CHEBI:93655 ZINC000003977762 SCHEMBL5073407 MolPort-001-739-339 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C=O)O InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22) ZJXVNNSMRGTDBI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c;cC(=O)O IMPPAT3_PHYID006280 CID_11815433 (+)-p-Menth-1-ene menthene|p-menth-1-ene|Menthene CID_11815433 CHEBI:134313 ZINC000085432844 SCHEMBL16796012 CC1=CC[C@H](CC1)C(C)C CC=CC[C@H]CC6))CC)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1 FAMJUFMHYAFYNU-SNVBAGLBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C IMPPAT3_PHYID006281 CID_155586 Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))- anthemidin CID_155586 CC1=CC=C[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C CC=CC=C[C@][C@H]6C[C@H][C@@H]C6)OC=O)[C@H]5C))))))))C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,10-13H,7-8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1 BMCOUTUQAWFTFQ-GGAZOKNXSA-N CC1CC2CC3CCCCC3CC2C1 OC1CC2CC3CCCCC3CC2O1 O=C1CC2CC3C=CC=CC3CC2O1 CC1=CC=CCC1;COC(=O)C IMPPAT3_PHYID006282 CID_11953937 Nobilin nobilin|Nobilin CID_11953937 CHEMBL2380798 CHEBI:7603 ZINC000100899519 C/C=C(\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C)/C C/C=C\C=O)O[C@H]C/C=C/C[C@@H]/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O))))/C))))))/C InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1 QFINJHBXXJQKPB-YVRWQVCISA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(/C)C(=O)OC;C/C=C(\C)C;C/C(=C/C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID006283 CHEMSPIDER_4444586 Trans-dehydromatricaria ester Trans-dehydromatricaria ester CC#CC#CC#C/C=C/C(=O)OC CC#CC#CC#C/C=C/C=O)OC InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ LBAVIXQTLKRIGP-MDZDMXLPSA-N CC#CC#CC#C/C=C/C(=O)OC IMPPAT3_PHYID006284 CID_9998730 Epoxynobilin 1,10-epoxynobilin CID_9998730 CHEMBL483867 ZINC000004098121 C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C C/C=C\C=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C\[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O))))))))))/C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 DZTWAOVNNLDWNH-AUWKULLQSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 C/C=C(/C)C(=O)OC;C[C@H]1O[C@]1(C)C;C/C(=C/C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID006285 CID_44579900 Dehydronobilin 3-dehydronobilin CID_44579900 C/C=C(\C(=O)O[C@H]1CC(=CCC(=O)/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)C)/C C/C=C\C=O)O[C@H]CC=CCC=O)/C=C/[C@H][C@@H]%10C=C)C=O)O5))))))/C)))))C))))))/C InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7?,12-6-,13-10+/t16-,17-,18+/m0/s1 FKDIIXZIKCNXAT-QQWVOQOZSA-N CC1CCCCCC2C(CC1)CC(C)C2C CC1C(O)OC2CCC(O)CCCCCC21 C=C1C(=O)OC2C=CC(=O)CC=CCCC12 C/C=C(/C)C(=O)OC;CC=C(C)C;CC(=O)/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID006286 CID_131752037 3-Epinobilin 3-epinobilin|Epinobilin, 3- CID_131752037 CHEBI:175404 C/C=C(\C(=O)OC1C/C(=C/CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)/C)/C C/C=C\C=O)OCC/C=C/CC/C=C/CC%10C=C)C=O)O5))))))/C))O))))/C))))))/C InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ QFINJHBXXJQKPB-QLDBJWRKSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(/C)C(=O)OC;C/C=C(\C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID006287 CID_6438562 Hydroxyisonobilin hydroxyisonobilin CID_6438562 CHEMBL506067 CHEBI:175649 C/C=C(/C(=O)OC1CC(=C)C(O)CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)\C C/C=C/C=O)OCCC=C)CO)CC/C=C/CC%10C=C)C=O)O5))))))/C))O)))))))))\C InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6+,12-8+ SDFKKMBWIQKUOQ-ANGAUAEMSA-N CC1CCCCCC2CC(C)C(C)C2CC1 CC1CCCCCC2OC(O)C(C)C2CC1 C=C1CCCC=CC2OC(=O)C(=C)C2CC1 C/C=C(\C)C(=O)OC;C=C(C)C;CO;C/C=C(\C)C;C=C1CCOC1=O IMPPAT3_PHYID006288 CID_5463682 Isoamyl tiglate isoamyl tiglate|Isoamyl tiglate CID_5463682 ZINC000002566027 SCHEMBL3507005 C/C=C(/C(=O)OCCC(C)C)\C C/C=C/C=O)OCCCC)C))))))\C InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5+ ZARFDQHJMNVNLE-WEVVVXLNSA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID006289 CID_10885 Isobutyl butyrate 2-methylpropyl-butyrate|isobutyl butyrate CID_10885 CHEBI:87683 ZINC000001599553 827NDQ0P0W SCHEMBL126524 MolPort-003-912-980 CCCC(=O)OCC(C)C CCCC=O)OCCC)C InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 RGFNRWTWDWVHDD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006290 CID_5282146 2,3-Dihydroxycinnamic acid 2,3-dihydroxycinnamic-acid|2,3-di-oh-cinnamic acid CID_5282146 CHEBI:32356 ZINC000002504956 8EU63XMR43 SCHEMBL89185 OC(=O)/C=C/c1cccc(c1O)O OC=O)/C=C/cccccc6O))O InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+ SIUKXCMDYPYCLH-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO IMPPAT3_PHYID006291 CID_6437044 Propyl 2-methylisocrotonate 2-methyl-2-propyl-angelate|propyl angelate CID_6437044 ZINC000031351494 SCHEMBL2351899 CCCOC(=O)/C(=C\C)/C CCCOC=O)/C=C\C))/C InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5- RZWMDOQSXWAAMC-ALCCZGGFSA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006292 CID_5367807 Isobutyl angelate isobutyl angelate|iso-butyl angelate, CID_5367807 CHEBI:171755 ZINC000005132507 7OR98SJS39 SCHEMBL873046 MolPort-003-959-969 C/C=C(\C(=O)OCC(C)C)/C C/C=C\C=O)OCCC)C)))))/C InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5- XDEGQMQKHFPBEW-YVMONPNESA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006293 CID_5367762 Propyl tiglate propyl tiglate CID_5367762 ZINC000002566033 SCHEMBL730199 CCCOC(=O)/C(=C/C)/C CCCOC=O)/C=C/C))/C InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5+ RZWMDOQSXWAAMC-FNORWQNLSA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID006294 CID_6427119 2-Methylbutyl angelate 2-methylbutyl angelate|2-metylbutyl angelate CID_6427119 SCHEMBL10605319 CCC(COC(=O)/C(=C\C)/C)C CCCCOC=O)/C=C\C))/C)))))C InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h6,8H,5,7H2,1-4H3/b9-6- DEJJNOHKWLTTKE-TWGQIWQCSA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006295 CID_12209 2-Methylbutyl acetate 2-methyl-butyl-acetate|acetic-acid-2-methyl-butyl-ester|2-methylbutyl acetate|2-methylbutyl acetate* CID_12209 CHEMBL3188103 CHEBI:50585 IY8732E0YC SCHEMBL309720 MolPort-003-960-151 CCC(COC(=O)C)C CCCCOC=O)C))))C InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 XHIUFYZDQBSEMF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006296 CID_6436502 (E)-2-Methyl-2-butenyl acetate 2-methyl-2-butenyl acetate CID_6436502 SCHEMBL2149292 C/C=C(/COC(=O)C)\C C/C=C/COC=O)C))))\C InChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4+ LYFIKZOWBKYNSE-GQCTYLIASA-N C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID006297 CID_7352 Isobutyl methacrylate isobutyl methacrylate CID_7352 CHEMBL1453087 ZINC000000586534 V11534UYZ0 SCHEMBL24562 MolPort-002-507-231 CC(COC(=O)C(=C)C)C CCCOC=O)C=C)C)))))C InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h6H,3,5H2,1-2,4H3 RUMACXVDVNRZJZ-UHFFFAOYSA-N C=C(C)C(=O)OC IMPPAT3_PHYID006298 CID_229993 Methallyl methacrylate 2-methyl-2-propenyl methacrylate CID_229993 ZINC000001608913 SCHEMBL587102 CC(=C)COC(=O)C(=C)C CC=C)COC=O)C=C)C InChI=1S/C8H12O2/c1-6(2)5-10-8(9)7(3)4/h1,3,5H2,2,4H3 TVBLIEXOPWWREN-UHFFFAOYSA-N C=C(C)C;C=C(C)C(=O)OC IMPPAT3_PHYID006299 CID_81788 Isopentyl methacrylate isoamyl methacrylate CID_81788 ZINC000001665017 SCHEMBL41669 CC(CCOC(=O)C(=C)C)C CCCCOC=O)C=C)C))))))C InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h7H,3,5-6H2,1-2,4H3 ULYIFEQRRINMJQ-UHFFFAOYSA-N C=C(C)C(=O)OC IMPPAT3_PHYID006300 CID_108480 2-Methylbutyl methacrylate 2-methylbutyl methacrylate CID_108480 SCHEMBL442258 CCC(COC(=O)C(=C)C)C CCCCOC=O)C=C)C)))))C InChI=1S/C9H16O2/c1-5-8(4)6-11-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3 SESQOVINGFJWQN-UHFFFAOYSA-N C=C(C)C(=O)OC IMPPAT3_PHYID006301 CID_91691590 (E)-2-Methyl-2-butenyl isobutyrate (e)-2-methyl-2-butenyl isobutyrate CID_91691590 C/C=C(/COC(=O)C(C)C)\C C/C=C/COC=O)CC)C)))))\C InChI=1S/C9H16O2/c1-5-8(4)6-11-9(10)7(2)3/h5,7H,6H2,1-4H3/b8-5+ LHTYVXHADNEJSK-VMPITWQZSA-N C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID006302 CID_6437425 2-Methylallyl 2-methylisocrotonate 2-methyl-2-propenyl angelate CID_6437425 SCHEMBL4894530 C/C=C(\C(=O)OCC(=C)C)/C C/C=C\C=O)OCC=C)C)))))/C InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5- PNRCWIZNCBKLMH-YVMONPNESA-N C/C=C(/C)C(=O)OC;C=C(C)C IMPPAT3_PHYID006303 CID_88242027 (E)-2-Methyl-2-butenyl methacrylate (e)-2-methyl-2-butenyl methacrylate CID_88242027 SCHEMBL8046596 C/C=C(/COC(=O)C(=C)C)\C C/C=C/COC=O)C=C)C)))))\C InChI=1S/C9H14O2/c1-5-8(4)6-11-9(10)7(2)3/h5H,2,6H2,1,3-4H3/b8-5+ ZHJOZVKIWDMOFL-VMPITWQZSA-N C/C=C(/C)C;C=C(C)C(=O)OC IMPPAT3_PHYID006304 CID_5364789 Butyl angelate butyl angelate CID_5364789 ZINC000020231080 SCHEMBL873334 CCCCOC(=O)/C(=C\C)/C CCCCOC=O)/C=C\C))/C InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5- RBGFLIOXJWFKKX-YVMONPNESA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006305 CID_3019777 3-Methylpentyl isobutyrate 3-methylpentyl isobutyrate CID_3019777 SCHEMBL14400108 CCC(CCOC(=O)C(C)C)C CCCCCOC=O)CC)C))))))C InChI=1S/C10H20O2/c1-5-9(4)6-7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3 LZNMQJJPLLZBLG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006306 CID_18361659 3-Methylpentyl 2-methylprop-2-enoate 3-methylamyl methacrylate CID_18361659 SCHEMBL1903309 CCC(CCOC(=O)C(=C)C)C CCCCCOC=O)C=C)C))))))C InChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h9H,2,5-7H2,1,3-4H3 QKMOBSUDXQCKPG-UHFFFAOYSA-N C=C(C)C(=O)OC IMPPAT3_PHYID006307 CID_14446957 (E)-2-Methyl-2-butenyl angelate (e)-2-methyl-2-butenyl angelate CID_14446957 C/C=C(/COC(=O)/C(=C\C)/C)\C C/C=C/COC=O)/C=C\C))/C)))))\C InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6- QJXVZKLQKPUDPW-OWNHSFIXSA-N C/C=C(/C)C;C/C=C(/C)C(=O)OC IMPPAT3_PHYID006308 CID_5367751 2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate 2-hydroxy-2-methyl-3-butenyl angelate CID_5367751 C/C=C(/C(=O)OCC(C=C)(O)C)\C C/C=C/C=O)OCCC=C))O)C)))))\C InChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+ QQSQGJPTALGCLH-VMPITWQZSA-N C/C=C(\C)C(=O)OC;C=CC;CO IMPPAT3_PHYID006309 CID_6437020 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)- 3-methyl pentyl angelate|3-methylamyl angelate CID_6437020 SCHEMBL873122 CCC(CCOC(=O)/C(=C\C)/C)C CCCCCOC=O)/C=C\C))/C))))))C InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6- UKYIGGARIIFOAB-POHAHGRESA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006310 CID_6427488 gamma-Eudesmol, acetate γ-eudesmol acetate|γ-eudesmol acetate|γ-eudesmolacetate|gamma-Eudesmol, acetate CID_6427488 ZINC000033950072 CC(=O)OC([C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C)(C)C CC=O)OC[C@@H]CC[C@@]C=CC)CCC6))))C6))C)))))C)C InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h14H,6-11H2,1-5H3/t14-,17-/m1/s1 WJUQDFFDADGYQZ-RHSMWYFYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 COC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID006311 CID_13918856 Cedranyl acetate cedryl acetate CID_13918856 CHEBI:172505 ZINC000001320145 0WS0WJ9WNV SCHEMBL17409526 MolPort-003-933-584 CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C CC=O)O[C@]C)CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1 HQKQRXZEXPXXIG-DTWJZALFSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CC(=O)OC IMPPAT3_PHYID006312 CID_5281471 Eucannabinolide eucannabinolide CID_5281471 CHEMBL4168503 CHEBI:5740 ZINC000100059617 MolPort-001-740-199 OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)\CO OC/C=C/C=O)O[C@@H]C/C=C/C[C@@H]/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/C))OC=O)C))))))/C))))))\CO InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1 XYPJAWWDSQFSQA-RTZOPMFNSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C=C(\C)C(=O)OC;C/C=C(\C)C;C/C(=C/C)C;C=C1CCOC1=O;CC(=O)OC IMPPAT3_PHYID006313 CID_5356352 Angelic Acid Methyl Ester methyl angelate CID_5356352 CHEMBL298987 ZINC000001685701 SCHEMBL432847 MolPort-006-117-365 COC(=O)/C(=C\C)/C COC=O)/C=C\C))/C InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4- YYJWBYNQJLBIGS-PLNGDYQASA-N C/C=C(/C)C(=O)OC IMPPAT3_PHYID006314 CID_101306941 Cheilarinosin cheilarinosin CID_101306941 CC(CC(CC(=C)[C@H]1CC[C@]2([C@H]1CCC(C)(O)[C@@H]1[C@H](C2)C(=CC1)C)C)O)C CCCCCC=C)[C@H]CC[C@][C@H]5CCCC)O)[C@@H][C@H]C8)C=CC5))C))))))))C)))))))O)))C InChI=1S/C25H42O2/c1-16(2)13-19(26)14-18(4)20-9-11-24(5)15-21-17(3)7-8-23(21)25(6,27)12-10-22(20)24/h7,16,19-23,26-27H,4,8-15H2,1-3,5-6H3/t19?,20-,21-,22+,23+,24-,25?/m1/s1 ZTTPPDZFKVLMFX-PJLRFPPCSA-N C1CC2CCCC2CC2CCCC2C1 C1CC2CCCC2CC2CCCC2C1 C1=CC2CC3CCCC3CCCC2C1 C=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID006315 CID_21629962 Cheilanthatriol Cheilanthatriol|cheilanthatriol CID_21629962 OC/C=C(\CC[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H]1[C@]2(C)CCCC1(C)C)/C OC/C=C\CC[C@@H][C@@]C)O)CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CCCC6C)C)))))))))))))))))/C InChI=1S/C25H44O3/c1-17(11-15-26)8-9-20-24(5)16-18(27)21-22(2,3)12-7-13-23(21,4)19(24)10-14-25(20,6)28/h11,18-21,26-28H,7-10,12-16H2,1-6H3/b17-11-/t18-,19+,20-,21-,23+,24+,25-/m0/s1 QVSOUBMAPDSQTQ-DWYUODLQSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 CO;C/C=C(\C)C IMPPAT3_PHYID006316 CID_101297732 Cheilanthone B cheilanthone b CID_101297732 CC(CC[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)O)C CCCC[C@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))O))))C InChI=1S/C27H46O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h15-21,23-24,28,30-32H,6-14H2,1-5H3/t16-,17+,18-,19+,20-,21+,23+,24-,25+,26+,27+/m0/s1 ZQJLJTBAWSHGIA-XHCKOWILSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CC(=O)C;CO IMPPAT3_PHYID006317 CID_119245 Dioscin dioscin|disocin CID_119245 CHEMBL507001 CHEBI:74023 ZINC000238809530 3B95U4OLWV SCHEMBL526528 MolPort-016-633-344 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 VNONINPVFQTJOC-ZGXDEBHDSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID006318 CID_159861 Gracillin gracillin|Gracillin CID_159861 CHEMBL500045 CHEBI:5528 ZINC000252509543 SCHEMBL4661659 MolPort-039-052-339 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 YQEMAEKYNNOCBY-IEMDQPGHSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID006319 CID_99394 Tripentylphosphine oxide lupeol palmitate|Lupeol palmitate CID_99394 ZINC000001756192 SCHEMBL621623 CCCCCP(=O)(CCCCC)CCCCC CCCCCP=O)CCCCC)))))CCCCC InChI=1S/C15H33OP/c1-4-7-10-13-17(16,14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3 SAIZTOCXWYRRNW-UHFFFAOYSA-N CP(C)(C)=O IMPPAT3_PHYID006320 CID_129650903 24-Hydroxytriacontan-26-one 24-hydroxytriacontan-26-one CID_129650903 CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)CCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCC))))))O InChI=1S/C30H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(32)28-29(31)26-6-4-2/h30,32H,3-28H2,1-2H3 RTZOZODNFHGJSC-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID006321 CID_15596404 5alpha-Stigmast-9(11)-en-3beta-ol 5alpha-stigmast-9(11)-en-3beta-ol CID_15596404 ZINC000034601461 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h15,19-26,30H,7-14,16-18H2,1-6H3/t20-,21+,22+,23+,24+,25-,26+,28+,29-/m1/s1 VBAXUHSGNVJSAG-FFJKMTHCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID006322 CID_12400 Methyl triacontanoate methyl triacontanoate|Methyl triacontanoate CID_12400 CHEBI:151125 ZINC000086000429 MolPort-003-937-989 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3 BIRUBGLRQLAEFF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006323 CID_441891 Protodioscin protodioscin|Protodioscin|dioscin, proto CID_441891 CHEBI:8588 D0LC3PH24P SCHEMBL786390 MolPort-006-069-135 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 LVTJOONKWUXEFR-UEZXSUPNSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID006324 CID_13908816 Tetracosanyl stearate tetracosanyl octadecanoate|tetracosanyl-octadecanoate|Tetracosanyl octadecanoate CID_13908816 45V5997828 SCHEMBL8466836 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCC InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3 JKKQRJTZBKHHOI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006325 CID_129848060 Tetradecyl 11-methyltridecanoate tetradecyl 11-methyltridecanoate|tetradecyl-11-methyltridecanoate|Tetradecyl 11-methyltridecanoate CID_129848060 CCCCCCCCCCCCCCOC(=O)CCCCCCCCCC(CC)C CCCCCCCCCCCCCCOC=O)CCCCCCCCCCCC))C InChI=1S/C28H56O2/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-28(29)25-22-19-16-14-15-18-21-24-27(3)5-2/h27H,4-26H2,1-3H3 QENTULIMADKEJD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006326 CID_129848051 Tetradecyl 13-methylpentadecanoate tetradecyl-13-methylpentadecanoate|tetradecyl 13-methylpentadecanoate CID_129848051 CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCC))C InChI=1S/C30H60O2/c1-4-6-7-8-9-10-11-12-16-19-22-25-28-32-30(31)27-24-21-18-15-13-14-17-20-23-26-29(3)5-2/h29H,4-28H2,1-3H3 JRWSMOQVJISBIR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006327 CID_123768270 14-Oxoheptacosanoic acid 14-oxo-heptacosanoic acid|14-oxoheptacosanoic acid CID_123768270 ZINC000238760246 CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC=O)CCCCCCCCCCCCC=O)O InChI=1S/C27H52O3/c1-2-3-4-5-6-7-8-11-14-17-20-23-26(28)24-21-18-15-12-9-10-13-16-19-22-25-27(29)30/h2-25H2,1H3,(H,29,30) OWCQOYUMRDGWNL-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID006328 CID_101972181 14-Oxotricosanoic acid 14-oxo-tricosanoic acid|14-oxotricosanoic acid CID_101972181 ZINC000238732369 CCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)O CCCCCCCCCC=O)CCCCCCCCCCCCC=O)O InChI=1S/C23H44O3/c1-2-3-4-5-10-13-16-19-22(24)20-17-14-11-8-6-7-9-12-15-18-21-23(25)26/h2-21H2,1H3,(H,25,26) FCYRBBZYDFMKSQ-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID006329 CID_123860937 15-Oxo-octacosanoic acid 15-oxo-octacosanoic acid|15-oxo-octacosanoic-acid|15-oxooctacosanoic acid CID_123860937 CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCC=O)CCCCCCCCCCCCCC=O)O InChI=1S/C28H54O3/c1-2-3-4-5-6-7-9-12-15-18-21-24-27(29)25-22-19-16-13-10-8-11-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31) HZEJJPZFBIZCKM-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID006330 CID_500376 Methyl protodioscin methylprotodioscin|methyl protodioscin CID_500376 MolPort-027-720-888 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3 HSSJYSJXBOCKQM-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(OC)C;COC(C)OC IMPPAT3_PHYID006331 CID_249449 Diosgenone,4-dimethyl- diosgenone CID_249449 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C=C(C(=O)C3(C)C)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)C=CC=O)C6C)C)))O)))))))))C InChI=1S/C29H42O4/c1-16-9-12-29(32-15-16)17(2)24-22(33-29)13-20-18-7-8-23-26(3,4)25(31)21(30)14-28(23,6)19(18)10-11-27(20,24)5/h8,14,16-20,22,24,30H,7,9-13,15H2,1-6H3/t16-,17+,18-,19+,20+,22+,24+,27+,28-,29-/m1/s1 PFLOGQMDCGJKCW-UTYQCHIISA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1C=CC2C(=CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CC=C(C)C;CC(=O)C(O)=CC IMPPAT3_PHYID006332 CID_5214825 Methyl Tritriacontanoate methyl tritriacontanoate|methyltritriacontanoate CID_5214825 SCHEMBL3503178 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C34H68O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36-2/h3-33H2,1-2H3 YQRKUEGITMAUCT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006333 CID_70699388 3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol methyl protogracillin CID_70699388 CO[C@@](O[C@H]1C[C@@H]2[C@]([C@H]1CC)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O[C@H]1C[C@@H](O)[C@@H](C(O1)CO)O)O)(CC[C@H](CO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)C CO[C@@]O[C@H]C[C@@H][C@][C@H]5CC)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H][C@@H]C6O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))O[C@H]C[C@@H]O)[C@@H]CO6)CO)))O)))))))O))))))))))))))))))))))CC[C@H]CO[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))))C InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)70-37/h9,24-25,27-50,54-65H,8,10-23H2,1-7H3/t24-,25?,27+,28-,29+,30+,31+,32-,33+,34?,35?,36?,37+,38+,39+,40-,41-,42?,43+,44?,45+,46+,47?,48-,49+,50-,51+,52-,53+/m1/s1 ZFYYMSQQUPRMFY-IZUUDHNCSA-N C(CCCC1CCCCC1)CCCC1CC2CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C2C1 C(CCOC1CC2CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C2C1)CCOC1CCCCO1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3CC(OCCCCCOC4CCCCO4)CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO[C@@H](OC)C;CO;CO[C@@H](C)OC IMPPAT3_PHYID006334 CID_441892 Protogracillin protogracillin|gracillin, proto CID_441892 CHEMBL2071193 CHEBI:8590 MolPort-047-116-013 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 GMCGZPQYTRHQRU-DKWQWWTLSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID006335 CID_5312906 14-Oxo-octadecanoic acid 14-oxo-hectacosanoic acid CID_5312906 ZINC000033822332 CCCCC(=O)CCCCCCCCCCCCC(=O)O CCCCC=O)CCCCCCCCCCCCC=O)O InChI=1S/C18H34O3/c1-2-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21/h2-16H2,1H3,(H,20,21) SNTUZKPEHBBWOS-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID006336 CID_6441391 Germacr-1(10)-ene-5,8-dione curdione|curdione|Curdione|curdione|Curdione|Germacr-1(10)-ene-5,8-dione CID_6441391 CHEMBL113942 ZINC000012153222 SCHEMBL3297349 MolPort-020-006-015 C/C/1=C\CC[C@H](C)C(=O)C[C@H](C(=O)C1)C(C)C C/C=C\CC[C@H]C)C=O)C[C@H]C=O)C\%10))CC)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1 KDPFMRXIVDLQKX-NHFJXKHHSA-N CC1CCCCCCC(C)CC1 OC1CCCCCCC(O)CC1 O=C1CC=CCCCC(=O)CC1 C/C=C(\C)C;CC(=O)C IMPPAT3_PHYID006337 CID_5281437 Costunolide costunolide|isocostunolide|costunolide CID_5281437 CHEMBL86416 CHEBI:3900 ZINC000030726859 4IK578SA7Z SCHEMBL92714 MolPort-016-633-200 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C C/C=C\[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC\%13)))/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 HRYLQFBHBWLLLL-AHNJNIBGSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C IMPPAT3_PHYID006338 CHEMSPIDER_10273032 Saponin C saponin c|saponin c' OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@H]([C@@H]1O)C OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)32(52)26(19-47)59-37)34(54)38(58-22)62-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1 XCTJSYZFNWZAES-UXDKCJHBSA-N C1CCC(CC2CCCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1 C1COC(OC2CCOC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCO5)CCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID006339 CID_129848057 OC(Ccccccccccccccccc(ccccc)=O)ccccccc 8-hydroxytriacontan-25-one CID_129848057 CCCCCCCC(CCCCCCCCCCCCCCCCC(=O)CCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCC))))))))))))))))))))))O InChI=1S/C30H60O2/c1-3-5-7-18-22-26-30(32)28-24-20-17-15-13-11-9-8-10-12-14-16-19-23-27-29(31)25-21-6-4-2/h30,32H,3-28H2,1-2H3 WVDYNOYQFARZNA-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID006340 CID_69146 4-Methoxybenzophenone p-methoxybenzophenone CID_69146 CHEMBL198085 ZINC000000244531 I4XJ07373M SCHEMBL50261 MolPort-001-769-162 COc1ccc(cc1)C(=O)c1ccccc1 COcccccc6))C=O)cccccc6 InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3 SWFHGTMLYIBPPA-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cC(c)=O;cOC IMPPAT3_PHYID006341 CID_101297731 Cheilanthone A cheilanthone a CID_101297731 ZINC000070451105 O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C O[C@@H][C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))C))CCCO)C)C InChI=1S/C27H46O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h15-20,22-23,28,30-33H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,22+,23-,25+,26+,27+/m0/s1 MSFNGOWODGGQNW-YZENLCTGSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID006342 CID_441833 Polypodine b polypodine b|Polypodine B CID_441833 CHEMBL502028 CHEBI:28485 ZINC000004097821 O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C O[C@H]C[C@]C)[C@H]CC[C@][C@@]C6=CC=O)[C@@]%10C[C@H]%14O)))O)))))O)CC[C@@H]5[C@][C@@H]CCCO)C)C))))O))O)C))))))C InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 GMFLGNRCCFYOKL-ACCCYTKYSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID006343 CID_14412557 N-trans-feruloyl-4'-O-methyldopamine n-trans-feruloyl-4-o-methyldopamine CID_14412557 CHEBI:67378 ZINC000095620489 SCHEMBL1114505 COc1ccc(cc1O)CCNC(=O)/C=C/c1ccc(c(c1)OC)O COcccccc6O)))CCNC=O)/C=C/cccccc6)OC)))O InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ ACSWAJLDOHJFNA-VMPITWQZSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 cOC;cO;c/C=C/C(=O)NC IMPPAT3_PHYID006344 CID_17203 4-(1-Hydroxyethyl)-2-methoxyphenol 4-1-hydroxyethyl-2-methoxyphenol CID_17203 CHEBI:86590 SCHEMBL1301569 MolPort-000-003-957 COc1cc(ccc1O)C(O)C COcccccc6O))))CO)C InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3 BDRRAMWDUCXAKG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;CO IMPPAT3_PHYID006345 CID_5372257 Alkaloid A alkaloid a CID_5372257 C/C=C(\C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C/C)/CO)/C C/C=C\C=O)OCCCNC5C=CC5))COC=O)/C=C/C))/CO))))))))))))))/C InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+ GOENJWUGVSLZDQ-JBWWEBJPSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 C/C=C(/C)C(=O)OC;CN(C)C;CC=C(C)C;C/C=C(\C)C(=O)OC;CO IMPPAT3_PHYID006346 CID_523498 Methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate methyl 3-4-hydroxy-3-methoxyphenylpropanoate CID_523498 CHEMBL226919 ZINC000015113184 SCHEMBL490876 MolPort-005-944-821 COC(=O)CCc1ccc(c(c1)OC)O COC=O)CCcccccc6)OC)))O InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 PDTCYIZPTRRYOT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cOC;cO IMPPAT3_PHYID006347 CID_5357283 Methyl ferulate methyl ferulate CID_5357283 CHEMBL32969 CHEBI:67379 ZINC000001621053 Y98BUA66RX SCHEMBL510492 MolPort-001-786-899 COC(=O)/C=C/c1ccc(c(c1)OC)O COC=O)/C=C/cccccc6)OC)))O InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ AUJXJFHANFIVKH-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID006348 CID_138925 Octatetracontane octatetracontane CID_138925 ZINC000086022739 SCHEMBL2508941 MolPort-003-938-876 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C48H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-48H2,1-2H3 CFBPOLLJQOANPF-UHFFFAOYSA-N IMPPAT3_PHYID006349 CID_15625674 Quinoside A quinoside a CID_15625674 OCC1OC(OCC2(C)C(CCC3(C2CCC2(C3CC=C3C2(C)CCC2(C3CC(CC2)(C)C)C(=O)OC2OCC(C(C2O)OC2OC(CO)C(C(C2O)O)O)O)C)C)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)OCOCCCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))))))))))C)))))C))))OCOCCO))CCC6O))O))O))))))))))CCC6O))O))O InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3 UCOFFSFKNNIOHI-UHFFFAOYSA-N CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)C(CCC5CCCCC5)C4CCC3C1CC2 OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)C(COC5CCCCO5)C4CCC3C1CC2 O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C(CCC4C(COC5CCCCO5)C(OC5CCCCO5)CCC43)C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID006350 CID_176597 (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid quinoside d CID_176597 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CCC(C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))))))[C@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,44+,45-,46-,47+/m1/s1 BAJBCZHVQXVBMJ-PQLKQRIHSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;CO[C@@H](OC)C IMPPAT3_PHYID006351 CID_10471697 Exostemin exostemin|Exostemin CID_10471697 ZINC000014811481 COc1ccc(cc1)c1cc(=O)oc2c1c(OC)cc(c2O)OC COcccccc6))ccc=O)occ6cOC))ccc6O))OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-8-15(19)24-18-16(12)13(22-2)9-14(23-3)17(18)20/h4-9,20H,1-3H3 NBXASEHAOQMXCJ-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;c=O;coc;cO IMPPAT3_PHYID006352 CID_11167838 6alpha-Acetoxyazadirone 6α-acetoxyazadirone CID_11167838 ZINC000255272877 CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24+,25-,26+,28-,29+,30-/m0/s1 VFSQXYZMHUBVJU-RJNNDOBXSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 CC(=O)C=CC;CC(=O)OC;CC=C(C)C;coc IMPPAT3_PHYID006353 CID_14378498 6alpha-Acetoxy-16-oxoazadirone 6α-acetoxy-16-oxoazadirone|6α-acetoxy-16-oxo azadirone CID_14378498 ZINC000255270247 CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C30H36O7/c1-16(31)36-24-25-27(3,4)22(34)9-12-29(25,6)20-8-11-28(5)21(30(20,7)26(24)37-17(2)32)14-19(33)23(28)18-10-13-35-15-18/h9-10,12-15,20,23-26H,8,11H2,1-7H3/t20-,23-,24-,25+,26-,28-,29-,30-/m1/s1 TXWSMSPRFREESP-YVGMQRIPSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)C=CC;CC(=O)OC;CC1=CC(=O)CC1;coc IMPPAT3_PHYID006354 CID_100968228 Arunachalin arunachalin CID_100968228 OC1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC=C1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C OCO[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC=C[C@]6O[C@H]3C[C@@H][C@]7C)CCC=O)C6C)C)))))))))))))))C)))))))[C@@H]OC3C)C InChI=1S/C30H44O5/c1-25(2)20-15-22-30(34-22)19(27(20,5)11-10-21(25)31)9-12-28(6)17(8-13-29(28,30)7)16-14-18(33-24(16)32)23-26(3,4)35-23/h9,16-18,20,22-24,32H,8,10-15H2,1-7H3/t16-,17-,18+,20-,22-,23-,24?,27+,28-,29-,30+/m0/s1 FEWYETCJGHUWCT-GFEBRPIGSA-N CC1CCC2C(C1)CC1CC13C2CCC1C(C2CCC(C4CC4)C2)CCC13 OC1CCC2C(C1)CC1OC13C2CCC1C(C2COC(C4CO4)C2)CCC13 O=C1CCC2C3=CCC4C(C5COC(C6CO6)C5)CCC4C34OC4CC2C1 COC(O)C;CC1(C)O[C@H]1C;CC=C(C)[C@@]1(C)O[C@H]1C;CC(=O)C IMPPAT3_PHYID006355 CID_71341705 Pentacosyl docosanoate pentacosyl docosanoate|Pentacosyl docosanoate CID_71341705 CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3 HSXVHAPZNKZODX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006356 CID_20841762 Tokorogenin tokorogenin|Tokorogenin CID_20841762 ZINC000095919055 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)[C@H]O)[C@@H][C@H]C6)O))O)))))))))C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1 SRTGQBIWSBCVSM-RXWDRLOESA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID006357 CID_15385516 Arjunic acid arjunic acid|arjunic acid CID_15385516 CHEMBL515705 ZINC000031163330 SCHEMBL564517 MolPort-020-005-967 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1 XJMYUPJDAFKICJ-YZTGESMESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID006358 CID_14034821 Arjunone 5,7,2',4'-tetramethoxyflavone(arjunone)|5,7,2',4'-tetramethoxyflavone(arjunone)|arjunone CID_14034821 COc1ccc(c(c1)OC)C1CC(=O)c2c(O1)cc(cc2OC)OC COcccccc6)OC)))CCC=O)ccO6)cccc6OC))))OC InChI=1S/C19H20O6/c1-21-11-5-6-13(15(7-11)23-3)16-10-14(20)19-17(24-4)8-12(22-2)9-18(19)25-16/h5-9,16H,10H2,1-4H3 ZCMZJXOFFVFREZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C IMPPAT3_PHYID006359 CID_14034812 Cerasidin cerasidin|cerasidin CID_14034812 CHEMBL3393847 ZINC000004252736 SCHEMBL10849424 MolPort-005-981-179 COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)OC COcccccc6)OC)))/C=C/C=O)ccO)cccc6OC))))OC InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+ IAUDUEQNUVKNBT-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID006360 CID_442985 Solasodine solasodin|solasodine|Solasodine|alpha-solanigrine CID_442985 CHEMBL518252 CHEBI:9190 ZINC000008214722 L40Y453Y96 SCHEMBL456185 MolPort-002-512-451 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 KWVISVAMQJWJSZ-VKROHFNGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID006361 CID_65576 Tomatidine tomatidine|Tomatidine CID_65576 CHEMBL2165711 CHEBI:9629 ZINC000008143640 2B73S48786 SCHEMBL335093 MolPort-006-110-228 C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 XYNPYHXGMWJBLV-VXPJTDKGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 CN[C@](C)(C)OC;CO IMPPAT3_PHYID006362 CID_442933 Swietenidin B swietenidin b|Swietenidin B|swietenidins b CID_442933 CHEBI:9373 SCHEMBL4065612 COc1c(OC)c(=O)[nH]c2c1cccc2 COccOC))c=O)[nH]cc6cccc6 InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13) SZUBEJQEEOURQH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 c[nH]c;cOC;c=O IMPPAT3_PHYID006363 CID_5316525 Demethylsuberosin demethylsuberosin|Demethylsuberosin|7-demethylsuberosin CID_5316525 CHEMBL502689 CHEBI:69042 ZINC000012153561 SDM71QIW25 SCHEMBL4773171 MolPort-001-742-280 CC(=CCc1cc2ccc(=O)oc2cc1O)C CC=CCcccccc=O)oc6cc%10O)))))))))))))C InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 FIDUIAPDSKSUGO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID006364 CID_5287846 6-(1,1-Dimethylallyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-G]chromen-7-one chalepin|heliettin|Heliettin|rutamarin alcohol|Rutamarin alcohol CID_5287846 CHEMBL1231470 ZINC000000898293 V0632559OD MolPort-001-741-243 C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C C=CCcccccC[C@H]Oc5cc9oc%13=O)))))))CO)C)C)))))))))C)C InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1 JCDLLLXYAICSQV-INIZCTEOSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C=CC;cOC;coc;c=O;CO IMPPAT3_PHYID006365 CID_167687 (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one collinusin|collinusin CID_167687 COc1cc2C[C@H]3COC(=O)C3=C(c2cc1OC)c1ccc2c(c1)OCO2 COcccC[C@H]COC=O)C5=Cc9cc%13OC)))))cccccc6)OCO5 InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1 TYNZRPOBMSNIAX-ZDUSSCGKSA-N CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 O=C1OCC2Cc3ccccc3C(c3ccc4c(c3)OCO4)=C12 cOC;cC(c)=C1CCOC1=O;c1cOCO1 IMPPAT3_PHYID006366 CID_68486 Suberosin suberosin|Suberosin CID_68486 CHEMBL1928409 CHEBI:69041 ZINC000001664037 SCHEMBL6273982 MolPort-005-944-812 COc1cc2oc(=O)ccc2cc1CC=C(C)C COcccoc=O)ccc6cc%10CC=CC)C InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 RSZDAYHEZSRVHS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID006367 CID_71439313 9-(3-Methylbut-2-enyl)furo[3,2-g]chromen-7-one swietenocoumarin a|Swietenocoumarin A CID_71439313 CC(=CCc1c2occc2cc2c1oc(=O)cc2)C CC=CCccoccc5ccc9oc=O)cc6)))))))))))))))C InChI=1S/C16H14O3/c1-10(2)3-5-13-15-12(7-8-18-15)9-11-4-6-14(17)19-16(11)13/h3-4,6-9H,5H2,1-2H3 QDZRRYXCAAHVGW-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;coc;c=O IMPPAT3_PHYID006368 CID_25751134 Swietenocoumarin B swietenocoumarin b|Swietenocoumarin B CID_25751134 ZINC000013311184 SCHEMBL16352046 MolPort-005-945-891 COc1c2ccoc2c(c2c1ccc(=O)o2)CC=C(C)C COccccoc5ccc9ccc=O)o6))))))CC=CC)C InChI=1S/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3 UZXMLGUMBQQVME-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID006369 CID_71439314 Swietenocoumarin C swietenocoumarin c|Swietenocoumarin C CID_71439314 O=c1ccc2c(o1)c(CC1OC1(C)C)c1c(c2)cco1 O=ccccco6)cCCOC3C)C)))))ccc6)cco5 InChI=1S/C16H14O4/c1-16(2)12(20-16)8-11-14-10(5-6-18-14)7-9-3-4-13(17)19-15(9)11/h3-7,12H,8H2,1-2H3 AVWKADSPKOONAC-UHFFFAOYSA-N CC1CCC2CC3CCCC3C(CC3CC3)C2C1 OC1CCC2CC3CCOC3C(CC3CO3)C2O1 O=c1ccc2cc3ccoc3c(CC3CO3)c2o1 c=O;coc;CC1OC1(C)C IMPPAT3_PHYID006370 CID_57509410 Swietenocoumarin E swietenocoumarin e|Swietenocoumarin E CID_57509410 O=c1ccc2c(o1)c(CC(C(O)(C)C)O)c1c(c2)cco1 O=ccccco6)cCCCO)C)C))O)))ccc6)cco5 InChI=1S/C16H16O5/c1-16(2,19)12(17)8-11-14-10(5-6-20-14)7-9-3-4-13(18)21-15(9)11/h3-7,12,17,19H,8H2,1-2H3 MNHMQMCKMMXJMO-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;CO IMPPAT3_PHYID006371 CID_45360314 Swietenocoumarin F swietenocoumarin f|Swietenocoumarin F CID_45360314 MolPort-005-945-888 COc1c2ccoc2c(c2c1ccc(=O)o2)CC(C(O)(C)C)O COccccoc5ccc9ccc=O)o6))))))CCCO)C)C))O InChI=1S/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3 CRAONLIHLOSKGE-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;CO IMPPAT3_PHYID006372 CID_71439066 Swietenol swietenol|Swietenol CID_71439066 ZINC000012153763 CC(CCc1cc2ccc(=O)oc2cc1O)(O)C CCCCcccccc=O)oc6cc%10O)))))))))))))O)C InChI=1S/C14H16O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-4,7-8,15,17H,5-6H2,1-2H3 GCEIHMYKBVGJLS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CO;c=O;coc;cO IMPPAT3_PHYID006373 CID_85847512 Swietenone swietenone CID_85847512 ZINC000014719055 O=c1ccc2c(o1)c(c1c(c2)cco1)C(=O)C(C)(C)C O=ccccco6)cccc6)cco5)))))C=O)CC)C)C InChI=1S/C16H14O4/c1-16(2,3)15(18)12-13-10(6-7-19-13)8-9-4-5-11(17)20-14(9)12/h4-8H,1-3H3 JNRHTGMSAIBCNM-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cC(C)=O IMPPAT3_PHYID006374 CID_66548 Xanthoxyletin xanthoxyletin|Xanthoxyletin CID_66548 CHEMBL501358 CHEBI:69929 ZINC000001668225 69MPX4M5VD SCHEMBL5793283 MolPort-001-741-750 COc1c2C=CC(Oc2cc2c1ccc(=O)o2)(C)C COccC=CCOc6ccc%10ccc=O)o6)))))))))C)C InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3 JSJIIHRNDMLJGK-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 cOC;cC=CC;c=O;coc IMPPAT3_PHYID006375 CID_14213534 Swietenocoumarin G swietenocoumarin g|Swietenocoumarin G CID_14213534 ZINC000013311194 COc1c2ccoc2c(c2c1ccc(=O)o2)/C=C/C(O)(C)C COccccoc5ccc9ccc=O)o6))))))/C=C/CO)C)C InChI=1S/C17H16O5/c1-17(2,19)8-6-11-15-12(7-9-21-15)14(20-3)10-4-5-13(18)22-16(10)11/h4-9,19H,1-3H3/b8-6+ QYKCKNWUIWVHCX-SOFGYWHQSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;c/C=C/C;CO IMPPAT3_PHYID006376 CID_26211019 Swietenocoumarin H swietenocoumarin h|Swietenocoumarin H CID_26211019 ZINC000014719022 O=c1ccc2c(o1)c(/C=C/C(O)(C)C)c1c(c2)cco1 O=ccccco6)c/C=C/CO)C)C))))ccc6)cco5 InChI=1S/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3/b7-5+ YCWBXVBPBPUAQF-FNORWQNLSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;c/C=C/C;CO IMPPAT3_PHYID006377 CID_14259055 Swietenocoumarin I swietenocoumarin i|Swietenocoumarin I CID_14259055 C=CC(c1cc2cc(CC(C(O)(C)C)O)c(cc2oc1=O)OC)(C)C C=CCcccccCCCO)C)C))O)))ccc6oc%10=O)))))OC))))))))C)C InChI=1S/C20H26O5/c1-7-19(2,3)14-9-12-8-13(10-17(21)20(4,5)23)15(24-6)11-16(12)25-18(14)22/h7-9,11,17,21,23H,1,10H2,2-6H3 JMIHHZJRBXJKLS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C=CC;CO;coc;c=O;cOC IMPPAT3_PHYID006378 CID_5317485 Alloxanthoxyletin alloxanthoxyletin|alloxanthyletin CID_5317485 CHEMBL479462 8ZB2VP1WPQ COc1cc2oc(=O)ccc2c2c1C=CC(O2)(C)C COcccoc=O)ccc6cc%10C=CCO6)C)C InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3 WTBVBNPZXAQTHI-UHFFFAOYSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCOC32)O1 O=c1ccc2c3c(ccc2o1)C=CCO3 cOC;coc;c=O;cC=CC IMPPAT3_PHYID006379 CID_13246 Cyclododecanone Cyclododecanone CID_13246 CHEMBL1883853 ZINC000003860296 WL053118A9 SCHEMBL190509 MolPort-000-727-778 O=C1CCCCCCCCCCC1 O=CCCCCCCCCCCC%12 InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2 SXVPOSFURRDKBO-UHFFFAOYSA-N CC1CCCCCCCCCCC1 OC1CCCCCCCCCCC1 O=C1CCCCCCCCCCC1 CC(=O)C IMPPAT3_PHYID006380 CID_42607906 Naringenin 4'-O-glucoside naringenin-4'-o-glucoside CID_42607906 CHEBI:173160 SCHEMBL15347308 OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))CCC=O)ccO6)cccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2/t14?,16-,18-,19+,20-,21-/m1/s1 KSDSYIXRWHRPMN-RGHIGTIISA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC;cO IMPPAT3_PHYID006381 CID_6000 Tubocurarine chloride tubocurarine|d-tubocurarine CID_6000 CHEMBL339427 CHEBI:9774 ZINC000003978083 W9YXS298BM SCHEMBL121375 COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@@H]ccCC[N+]6C)C))))cccc6OccccC%22)cc6))))))))O))OC))))))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 JFJZZMVDLULRGK-URLMMPGGSA-O C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3 cOC;cOc;CN(C)C;cO;C[N+](C)(C)C IMPPAT3_PHYID006382 CID_165208 Chonemorphine chonemorphine CID_165208 CHEMBL498645 3AYM0KA3QK SCHEMBL5425288 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C)))))))))C InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 MJGLREGOLPEPID-GHKGYAFRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CN;CN(C)C IMPPAT3_PHYID006383 CID_185434 Chonemorphine dihydrochloride chonemorphine dihydrochloride CID_185434 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C.Cl.Cl N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C)))))))))C.Cl.Cl InChI=1S/C23H42N2.2ClH/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3;;/h15-21H,6-14,24H2,1-5H3;2*1H/t15-,16-,17-,18-,19+,20-,21-,22-,23+;;/m0../s1 JLJIGVDIYQZJBL-AICXAXPFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CN;Cl;CN(C)C IMPPAT3_PHYID006384 CID_160481 Isosakuranetin isosakuranetin|naringenin 4'-methyl ether|Isosakuranetin|Naringenin 4'-methyl ether CID_160481 CHEMBL470266 CHEBI:27552 ZINC000002146973 U02X7TF8UA SCHEMBL676015 MolPort-001-742-462 COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O COcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 HMUJXQRRKBLVOO-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID006385 CID_13965473 Odoratin odoratin|Odoratin CID_13965473 CHEMBL469824 ZINC000014759160 SCHEMBL1248967 MolPort-021-804-517 COc1ccc(cc1O)c1coc2c(c1=O)cc(c(c2)O)OC COcccccc6O)))ccoccc6=O))cccc6)O))OC InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3 BYNYZQQDQIQLSO-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID006386 CID_96118 4',5,6,7-Tetramethoxyflavone flavone, 5,6,7,4'-tetramethoxy|scutellarein tetramethyl ether|scutellarein tetramethylether|tetra-o-methylscutellarein|Scutellarein tetramethyl ether|Flavone, 4',5,6,7-tetramethoxy|Flavone, 5,6,7,4'-tetramethoxy|o-tetramethyl scutellarein|scutellarin tetramethyl ether CID_96118 CHEMBL75349 CHEBI:34357 ZINC000000265434 DWN851IYG6 SCHEMBL739115 MolPort-001-741-266 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC COcccccc6))ccc=O)cco6)cccc6OC)))OC)))OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 URSUMOWUGDXZHU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006387 CID_556488 3-Methyl-3,4-divinylcyclohexene cyclohexene-3,4-diethenyl-3-methyl CID_556488 C=CC1CCC=CC1(C)C=C C=CCCCC=CC6C)C=C InChI=1S/C11H16/c1-4-10-8-6-7-9-11(10,3)5-2/h4-5,7,9-10H,1-2,6,8H2,3H3 WRNRNPOLSGTBHQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;CC=CC IMPPAT3_PHYID006388 CID_16679399 Bulnesene -bulnesene|bulnesene CID_16679399 CC([C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C)C CC[C@@H]CCC=C[C@@H]C7)[C@@H]C)CC5)))))C)))))C InChI=1S/C15H26/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,15-/m0/s1 AAPYGFMEZRXPJI-GUTXKFCHSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 CC(C)=C(C)C IMPPAT3_PHYID006389 CID_10798255 trans-Cadina-1(6),4-diene trans-cadina-1(6),4-diene|trans-Cadina-1(6),4-diene|trans cadina 1(6),4-diene|trans-cadina 1 (6),4-diene|trans-cadina-1(6), 4-diene|cadina-1(6),4-diene trans|trans-cadinα-1(6)4-diene|trans-Cadina-1(6),4-diene CID_10798255 CHEBI:156225 CC1=CC2=C(CC1)[C@@H](C)CC[C@@H]2C(C)C CC=CC=CCC6))[C@@H]C)CC[C@@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1 ULTBCADWJVQRCF-QWHCGFSZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=C(CC1)CCCC2 CC1=CC(=C(C)CC1)C IMPPAT3_PHYID006390 CID_91749984 Isogeijerene isogeijerene CID_91749984 C=C[C@]1(C)CCC=C[C@@H]1C(=C)C C=C[C@]C)CCC=C[C@@H]6C=C)C InChI=1S/C12H18/c1-5-12(4)9-7-6-8-11(12)10(2)3/h5-6,8,11H,1-2,7,9H2,3-4H3/t11-,12-/m1/s1 BGDQCKOAZKTOFV-VXGBXAGGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;CC=CC;C=C(C)C IMPPAT3_PHYID006391 CID_95594 2-Methyl-3-(p-tolyl)propionaldehyde 2-methyl 3(p-tolyl propionaldehyde) 1210 CID_95594 5CDC30289S SCHEMBL227153 O=CC(Cc1ccc(cc1)C)C O=CCCcccccc6))C))))))C InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3 SGVBCLGVIOFAFT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID006392 CID_85863764 Isogeijerene C isogeijerene c|Isogeijerene C CID_85863764 C=CC1(C)CCC=CC1=C(C)C C=CCC)CCC=CC6=CC)C InChI=1S/C12H18/c1-5-12(4)9-7-6-8-11(12)10(2)3/h5-6,8H,1,7,9H2,2-4H3 DDDUDPZNWNWAHI-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=CC;CC=CC(=C(C)C)C IMPPAT3_PHYID006393 CID_5373801 2-Cyclopenten-1-one, 3-methyl-2-(2,4-pentadienyl)-, (Z)- pyrethrone CID_5373801 C=C/C=C\CC1=C(C)CCC1=O C=C/C=C\CC=CC)CCC5=O InChI=1S/C11H14O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-5H,1,6-8H2,2H3/b5-4- GBEJULSURQZDNX-PLNGDYQASA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 C=C/C=C\C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID006394 CID_92248 2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole dmnt CID_92248 CHEMBL313879 52EWZ23A94 CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C CNNcsccn5)cccco5)[N+]=O)[O-])))))))))))C InChI=1S/C9H10N4O3S/c1-12(2)11-9-10-6(5-17-9)7-3-4-8(16-7)13(14)15/h3-5H,1-2H3,(H,10,11) QXSIYYQGSPCIHN-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1COC(C2CSCN2)C1 c1coc(-c2cscn2)c1 cNN(C)C;csc;cnc;coc;c[N+](=O)[O-] IMPPAT3_PHYID006395 CID_6443227 (3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene (3e,7e)-4,8,12-trimethyltridena-1,3,7,11-tetraene|3e,7e-4,8,12-trimethyltrideca-1,3,7,11-tetraene|4,8,12-trimethyl-1,(3e),(7e),11-tridecatetraene|tmtt CID_6443227 CHEBI:74322 SCHEMBL6882595 C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ CWLVBFJCJXHUCF-RNPYNJAESA-N C=C/C=C(/C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID006396 CID_5374858 2'-Hydroxy-3,4,4',5,6'-pentamethoxychalcone 2'-hydroxy-3,4,4',5',6'-pentamethoxychalcone CID_5374858 CHEMBL571877 ZINC000015274488 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6)OC)))OC InChI=1S/C20H22O7/c1-23-13-10-15(22)19(16(11-13)24-2)14(21)7-6-12-8-17(25-3)20(27-5)18(9-12)26-4/h6-11,22H,1-5H3/b7-6+ BEDDITQSLNWAOP-VOTSOKGWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID006397 CID_12304104 beta-Costol beta-Costol CID_12304104 OCC(=C)C1CCC2(C(C1)C(=C)CCC2)C OCC=C)CCCCCC6)C=C)CCC6)))))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3 FKWGZOFNSIESOX-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID006398 CID_12304105 Costol (+)beta costol|b-costol|(+)β-costol|costol CID_12304105 ZINC000085757107 SCHEMBL14189192 OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C OCC=C)[C@@H]CC[C@@][C@@H]C6)C=C)CCC6)))))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1 FKWGZOFNSIESOX-QLFBSQMISA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID006399 CID_6651 Terpin 1,8-terpin|1,8-terpin|p-menthane-1,8-diol|1,8-terpin (isomer of above) CID_6651 CHEMBL1651998 ZINC000000002137 SCHEMBL19192 MolPort-006-110-275 CC1(O)CCC(CC1)C(O)(C)C CCO)CCCCC6))CO)C)C InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3 RBNWAMSGVWEHFP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID006400 CID_442758 Rinderine rinderine CID_442758 CHEBI:8867 17O052O4FA O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O O[C@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 SFVVQRJOGUKCEG-ZRQNBYAXSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID006401 CID_169494 Arteglasin A arteglasin a CID_169494 CHEMBL4518431 CHEBI:2850 ZINC000004098001 CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)C CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@@H]C5)O3))C))))C InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1 IJNUSISHBLGZMG-JMZZHWKLSA-N CC1CC2C(CCCC3CC4CC4C32)C1C CC1C(O)OC2C1CCCC1CC3OC3C12 C=C1C(=O)OC2C1CCC=C1CC3OC3C12 CC(=O)OC;CC(C)=C(C)C;C=C1CCOC1=O;C[C@H]1O[C@@]1(C)C IMPPAT3_PHYID006402 CID_10926754 Fargesin fargesin|fargesin|Fargesin|(+)-methylpluviatilol(fargesin)|methyl pluviatilol(fargesin) CID_10926754 CHEMBL2442732 ZINC000012153719 GR9853GI71 SCHEMBL15273910 MolPort-019-879-439 COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COcccccc6OC)))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1 AWOGQCSIVCQXBT-LATRNWQMSA-N C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;COC;c1cOCO1 IMPPAT3_PHYID006403 CID_110685 Chrysanthemol chrysanthemol|chrysanthemyl alcohol|chrysanthemol cis|chrysanthenol(cis-) CID_110685 CHEMBL1318346 CHEBI:81217 SCHEMBL522961 OCC1C(C1(C)C)C=C(C)C OCCCC3C)C))C=CC)C InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 HIPIENNKVJCMAP-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CO;CC=C(C)C IMPPAT3_PHYID006404 CID_7251185 Parthenolide parthenolide CID_7251185 CHEMBL388727 CHEBI:7939 ZINC000004492886 SCHEMBL8220 MolPort-008-268-168 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 C/C=C\CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC\%11))C=C)C=O)O5 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 KTEXNACQROZXEV-PVLRGYAZSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 C/C=C(\C)C;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID006405 CID_5480899 Acacetin-7-O-beta-D-galactopyranoside 7-o-beta-d-galactopyranoside-acacetin|acacetin-7-o-beta-d-galactopyranoside CID_5480899 CHEMBL487994 CHEBI:65361 ZINC000045495510 SCHEMBL4801909 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1 NLZCOTZRUWYPTP-WHCFWRGISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID006406 CID_174867 cumambrin A cumambrin a|cumambrin A|Cumambrin A CID_174867 CHEMBL190755 ZINC000004027543 CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C CC=O)O[C@H]C[C@@]C)O)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))C=CC5))C InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1 XMJROHDIQQOWTO-NRPXGKOBSA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCCC1CC=CC12 CC(=O)OC;CO;C=C1CCOC1=O;CC=C(C)C IMPPAT3_PHYID006407 CID_46173956 Indicumenone indicumenone CID_46173956 CHEBI:81218 ZINC000013482229 CC1=CC[C@@H](CC1=O)[C@@](C/C=C/C(O)(C)C)(O)C CC=CC[C@@H]CC6=O)))[C@@]C/C=C/CO)C)C)))))O)C InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1 PJTUFUCFUDAEPU-YYTFBVJBSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C;C/C=C/C;CO IMPPAT3_PHYID006408 CID_3085251 Yejuhua lactone yejuhua lactone|Yejuhua lactone CID_3085251 CC(=O)O[C@@H]1CC2[C@@H](C3C([C@]1(C)O)CC=C3C)OC(=O)C12CC23C(C1(C)C=C2)[C@H]1OC(=O)C(=C)C1CC[C@@]3(C)O CC=O)O[C@@H]CC[C@@H]CC[C@]7C)O))CC=C5C))))))OC=O)C5CCCC5C)C=C5)))[C@H]OC=O)C=C)C5CC[C@@]%10C)O InChI=1S/C32H40O8/c1-15-7-8-19-22(15)24-20(13-21(30(19,6)37)38-17(3)33)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-29(31,5)36)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20?,21-,22?,23+,24+,25?,28?,29-,30+,31?,32?/m1/s1 DSNIKOZTDZBWKD-XMNJDQQWSA-N CC1CC2C(CCCC34CCC(C23)C2(C4)C(C)CC3C4CCCC4CCCC32)C1C CC1C(O)OC2C1CCCC13CCC(C21)C1(C3)C(O)OC2C3CCCC3CCCC21 C=C1C(=O)OC2C1CCCC13C=CC(C21)C1(C3)C(=O)OC2C3C=CCC3CCCC21 C=C1CCOC1=O;CC(=O)OC;CO;CC=C(C)C;CC=CC IMPPAT3_PHYID006409 CID_46173954 Chrysantherol chrysantherol CID_46173954 CHEBI:81215 CC(=C)C1CCC2(C3(C1OC(C3=C)CC2)O)C CC=C)CCCCCC6OCC5=C))CC7)))))O))C InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 IMIAOSAKRWYJIZ-UHFFFAOYSA-N CC1C2CCC3CCCC(C2)C31 CC1C2CCC3CCCC(O2)C31 C=C1C2CCC3CCCC(O2)C13 C=C(C)C;COC;CO IMPPAT3_PHYID006410 CID_46173955 Chrysanthetriol chrysanthetriol CID_46173955 CHEBI:81216 ZINC000015255085 O[C@H]1C[C@@H](CCC(=C)[C@H](CCC1=C)O)C(O)(C)C O[C@H]C[C@@H]CCC=C)[C@H]CCC%10=C))))O)))))CO)C)C InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1 ZJQHXIIOVKOVID-RDBSUJKOSA-N CC1CCCCCC(C)CCC1 CC1CCCCCC(C)CCC1 C=C1CCCCCC(=C)CCC1 CO;C=C(C)C IMPPAT3_PHYID006411 CID_102180783 Chrysetunone chrysetunone CID_102180783 CC(=C)C(CC[C@](C1CC=C(C(=O)C1)C)(O)C)O CC=C)CCC[C@]CCC=CC=O)C6))C)))))O)C))))O InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)14(17)9-12/h5,12-13,16,18H,1,6-9H2,2-4H3/t12?,13?,15-/m1/s1 IRZBRZQOVLODDW-SSDMNJCBSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C=C(C)C;CC=C(C)C(=O)C;CO IMPPAT3_PHYID006412 CID_11016019 Diosmetin 7-O-beta-D-glucopyranoside diosmetin 7-o-beta-d-glucopyranoside|diosmetol 7-glucoside|diosmetin 7-o-glucoside CID_11016019 CHEMBL488001 ZINC000013533398 X641V68UOZ MolPort-039-141-228 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 WKUHPOMCLBLCOV-MIUGBVLSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID006413 CID_184959 Lucumin lucumin CID_184959 CHEBI:6559 ZINC000004097530 SCHEMBL20973857 N#C[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O N#C[C@@H]cccccc6))))))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 YYYCJNDALLBNEG-DZMQVIFMSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 CC#N;CO[C@@H](C)OC;CO IMPPAT3_PHYID006414 CID_69188 Ethyl nicotinate ethyl nicotinate CID_69188 CHEMBL2251611 ZINC000000391815 NIJ3H353YH SCHEMBL24853 MolPort-001-783-875 CCOC(=O)c1cccnc1 CCOC=O)ccccnc6 InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 XBLVHTDFJBKJLG-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(=O)OC IMPPAT3_PHYID006415 CID_520680 3-Isopropylbenzaldehyde 3-isopropylbenzaldehyde|3-isopropyl benzaldehyde CID_520680 ZINC000008700948 SCHEMBL727874 MolPort-000-165-513 O=Cc1cccc(c1)C(C)C O=Ccccccc6)CC)C InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3 FFQXEFNKZVGJDI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID006416 CID_131704 8-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one aciculatin CID_131704 COc1cc(O)c2c(c1[C@@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)oc(cc2=O)c1ccc(cc1)O COcccO)ccc6[C@@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))occc6=O)))cccccc6))O InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3/t10-,15+,18+,21-/m1/s1 RUTGHCUXABPJTJ-VAXHSPNUSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 cOC;cO;CO;COC;coc;c=O IMPPAT3_PHYID006417 CID_97546569 Khusilal khusilal|Khusilal CID_97546569 ZINC000096328731 C=C[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C=O)CC2 C=C[C@H]CCC=C)[C@@H][C@@H]6C=CC=O))CC6 InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13+,14+/m0/s1 CYPSKZONDWFFBC-BFHYXJOUSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=CC;C=C(C)C;CC(C=O)=CC IMPPAT3_PHYID006418 CID_12304863 Khusol khusol|Khusol CID_12304863 OCC(C1CCC(=C)C2C1C=C(C)CC2)C OCCCCCC=C)CC6C=CC)CC6))))))))))C InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,12-16H,2,4-7,9H2,1,3H3 MYDKPYLMJFRWOU-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006419 CID_14165960 1-(7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl)ethanone khusitone CID_14165960 CC1=CC2C(CC1)C(=C)CCC2C(=O)C CC=CCCCC6))C=C)CCC6C=O)C InChI=1S/C14H20O/c1-9-4-6-12-10(2)5-7-13(11(3)15)14(12)8-9/h8,12-14H,2,4-7H2,1,3H3 YXIJNEOZFSAIAQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC=C(C)C;C=C(C)C;CC(C)=O IMPPAT3_PHYID006420 CID_101306781 2-[(4aS,8aR)-4a-methyl-8-methylidene-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]propan-1-ol vetiselinenol|Vetiselinenol CID_101306781 SCHEMBL18289195 OCC(C1=CC[C@]2([C@H](C1)C(=C)CCC2)C)C OCCC=CC[C@][C@H]C6)C=C)CCC6)))))C)))))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h6,12,14,16H,1,4-5,7-10H2,2-3H3/t12?,14-,15+/m1/s1 RQWRGJGCTMAFBS-UCWKZMIHSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID006421 CID_71359006 (3R,3aR,6R,8aS)-7,7-Dimethyl-8-methylideneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid epizizanoic acid CID_71359006 ZINC000205380671 OC(=O)[C@@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C OC=O)[C@@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12+,15-/m1/s1 IJGMVUXEZUEDJR-MCYUEQNJSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 CC(=O)O;C=C(C)C IMPPAT3_PHYID006422 CID_21724304 Isobisabolene isobisabolene CID_21724304 C=C(C1CCC(=C)CC1)CCC=C(C)C C=CCCCC=C)CC6))))))CCC=CC)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,15H,3-5,7-11H2,1-2H3 XMGWPQCLCZIWPP-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID006423 CID_12304515 Isokhusenic acid isokhusenic acid|Isokhusenic acid CID_12304515 OC(=O)[C@H]1CCC2=C(C([C@H]3C[C@@]12CC3)(C)C)C OC=O)[C@H]CCC=CC[C@H]C[C@@]96CC5)))))C)C))C InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17)/t10-,12-,15-/m1/s1 DHPMFKAJSXGYDJ-IXPVHAAZSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1=C2CCCC23CCC(C1)C3 CC(=O)O;CC(C)=C(C)C IMPPAT3_PHYID006424 CID_21764437 Zizanoic acid vetivenic acid|khusenic acid|zizanoic acid|Zizanoic acid|Khusenic acid|khuseric acid=zizanoic acid CID_21764437 ZINC000005455616 6W12127I74 SCHEMBL16982358 MolPort-001-742-556 OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C OC=O)[C@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1 IJGMVUXEZUEDJR-RTWAVKEYSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 CC(=O)O;C=C(C)C IMPPAT3_PHYID006425 CAS_53768-15-3 Khusinol oxide khusinol oxide CC1=C[C@H]2[C@H]([C@@H](C1)O)[C@@]1(CC[C@@H]2C(C)C)CO1 CC=C[C@H][C@H][C@@H]C6)O))[C@@]CC[C@@H]6CC)C)))))CO3 InChI=1S/C15H24O2/c1-9(2)11-4-5-15(8-17-15)14-12(11)6-10(3)7-13(14)16/h6,9,11-14,16H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1 QDTYMXJKSUYKAQ-KJWHEZOQSA-N C1CCC2C(C1)CCCC21CC1 C1CCC2C(C1)CCCC21CO1 C1=CC2CCCC3(CO3)C2CC1 CC(=CC)C;CO;C[C@]1(C)CO1 IMPPAT3_PHYID006426 CID_101967146 Isokhusinol oxide isokhusinol oxide|Isokhusinol oxide|isokhusinoloxide CID_101967146 CC([C@H]1CCC(=C)[C@@H]2[C@@H]1[C@@H]1O[C@@]1(C[C@H]2O)C)C CC[C@H]CCC=C)[C@@H][C@@H]6[C@@H]O[C@@]3C[C@H]7O)))C))))))))))C InChI=1S/C15H24O2/c1-8(2)10-6-5-9(3)12-11(16)7-15(4)14(17-15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12+,13-,14+,15-/m1/s1 AHJPSRZCTZKFJR-JSLGZRHDSA-N CC1CCCC2C1CCC1CC12 CC1CCCC2C1CCC1OC12 C=C1CCCC2C1CCC1OC12 C=C(C)C;C[C@]1(C)O[C@H]1C;CO IMPPAT3_PHYID006427 CID_101254194 Khusinodiol khusinodiol|Khusinodiol CID_101254194 ZINC000014918441 CC1=C[C@@H]2[C@@H]([C@H](C1)O)[C@](C)(O)CC[C@H]2C(C)C CC=C[C@@H][C@@H][C@H]C6)O))[C@]C)O)CC[C@H]6CC)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1 NFSPTLKYFUJAOU-YYFQZIEXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID006428 CID_101306903 (1R,2R,3R,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-ol zizanol CID_101306903 ZINC000033950743 SCHEMBL18289192 O[C@@H]1C[C@H]2[C@@]3([C@H]1C)CC[C@H](C3)C(C2=C)(C)C O[C@@H]C[C@H][C@@][C@H]5C))CC[C@H]C5)CC7=C))C)C InChI=1S/C15H24O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1 JZLOTPMXLYBVOH-BGPZULBFSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 CO;C=C(C)C IMPPAT3_PHYID006429 CID_527192 Epizizanone 2-epizizanone|epizizanone|2-epizizanone|Epizizanone,2-|epi-zizanone CID_527192 O=C1CC2C3(C1C)CCC(C3)C(C2=C)(C)C O=CCCCC5C))CCCC5)CC7=C))C)C InChI=1S/C15H22O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-12H,1,5-8H2,2-4H3 RVQOGXCBZWSGSS-UHFFFAOYSA-N CC1CC2C(C)CC3CCC2(C1)C3 CC1CC2CCC3(CC(O)CC13)C2 C=C1CC2CCC3(CC(=O)CC13)C2 CC(=O)C;C=C(C)C IMPPAT3_PHYID006430 CID_91748873 Isovalencenol isovalencenol|Isovalencenol CID_91748873 OCC(C1=C[C@@]2(C(=CCC[C@H]2C)CC1)C)C OCCC=C[C@@]C=CCC[C@H]6C)))))CC6)))C))))C InChI=1S/C15H24O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,9,11-12,16H,4-5,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1 MCDRFHDZJOGPFL-ZCADOIRISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CO;CC(=CC)C;CC=C(C)C IMPPAT3_PHYID006431 CID_442399 Solavetivone solavetivone|6,10-dimethyl-2-(1-methylethylenyl)spiro [4.5] dec- 6-en-8-one (solavetivone)|6,10-dimethyl-2-(1-methylethylenyl)spiro [4.5] dec- 6-en-8-one (solavetivone)|Solavetivone CID_442399 CHEMBL465907 CHEBI:9192 HS8O8A7REZ SCHEMBL707134 O=C1C[C@@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C O=CC[C@@H]C)[C@]C=C6)C))CC[C@H]C5)C=C)C InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 FGCUSSRGQNHZRW-UMVBOHGHSA-N CC1CCC2(CCCC2)CC1 OC1CCC2(CCCC2)CC1 O=C1C=CC2(CCCC2)CC1 CC(=O)C=C(C)C;C=C(C)C IMPPAT3_PHYID006432 CID_442406 beta-Vetivone beta vetivone|beta-vetivone|β-vetivone|vetivone, beta-|vetivone,beta- CID_442406 CHEBI:10448 V86K3R7R4P SCHEMBL1544899 O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2 O=CC[C@@H]C)[C@@]C=C6)C))CCC=CC)C))C5 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1 ISLOGSAEQNKPGG-DOMZBBRYSA-N CC1CCC2(CC1)CCC(C)C2 CC1CCC2(CCC(O)CC2)C1 C=C1CCC2(C=CC(=O)CC2)C1 CC(=O)C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006433 CID_442405 alpha-Vetivone alpha vetivone|α-vetivone|vetivone,alpha- CID_442405 CHEBI:10339 WA62V77MMV SCHEMBL1545445 O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C O=CC[C@@H]C)[C@]C=C6)CCC=CC)C))C6)))))C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1 NIIPDXITZPFFTE-ABAIWWIYSA-N CC1CCC2CC(C)CCC2C1 CC1CCC2CC(O)CCC2C1 C=C1CCC2=CC(=O)CCC2C1 CC(=O)C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006434 CAS_67690-36-2 Isovetiselinenol isovetiselinenol OC1CC(=C)[C@@H]2[C@](C1)(C)CC=C(C2)C(C)C OCCC=C)[C@@H][C@]C6)C)CC=CC6)CC)C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h5,10,13-14,16H,3,6-9H2,1-2,4H3/t13?,14-,15-/m1/s1 VOQCANHVRSWHJK-JVIGXAJISA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006435 CID_101417439 Khusitoneol khusitoneol CID_101417439 ZINC000238741810 CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(=O)C CC=C[C@H][C@H][C@@H]C6)O))C=C)CC[C@@H]6C=O)C InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3/t11-,12-,13-,14-/m1/s1 VKTCMILHNZQTDC-AAVRWANBSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC(=CC)C;CO;C=C(C)C;CC(C)=O IMPPAT3_PHYID006436 CID_29746 Geosmin geosmin|Geosmin|Geosmin,(-)- CID_29746 CHEMBL2374043 CHEBI:46702 ZINC000003870304 MYW912WXJ4 SCHEMBL50009 C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C C[C@H]CCC[C@@][C@]6O)CCCC6)))))C InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 JLPUXFOGCDVKGO-TUAOUCFPSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID006437 CID_527167 3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde 1,7-cyclogermacra-1(10)4-dien-15-al CID_527167 O=CC1=CCC2(C(=C(C)CC2)CC1)C(C)C O=CC=CCCC=CC)CC5)))CC7)))CC)C InChI=1S/C15H22O/c1-11(2)15-8-6-12(3)14(15)5-4-13(10-16)7-9-15/h7,10-11H,4-6,8-9H2,1-3H3 MWDZEHCTRAXXDY-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCC=C2CC1 CC=C(C=O)C;CC(=C(C)C)C IMPPAT3_PHYID006438 CID_11972552 10-epi-Acor-3-en-5-one 10-epi-acor-3-en-5-one CID_11972552 CC1=CC(=O)[C@]2(CC1)[C@H](C)CC[C@@H]2C(=C)C CC=CC=O)[C@]CC6))[C@H]C)CC[C@@H]5C=C)C InChI=1S/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)9-14(15)16/h9,12-13H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1 BGHWWBSODRCFDG-UMVBOHGHSA-N CC1CCCCC12CCCC2 OC1CCCCC12CCCC2 O=C1C=CCCC12CCCC2 CC(=CC(=O)C)C;C=C(C)C IMPPAT3_PHYID006439 CID_6428341 12-nor-Preziza-7(15)-en-2-one 12-nor-preziza-7(15)-en CID_6428341 O=C1CCC2[C@@]31CC[C@H](C3)C(=C)C2(C)C O=CCCC[C@]5CC[C@H]C5)C=C)C7C)C InChI=1S/C14H20O/c1-9-10-6-7-14(8-10)11(13(9,2)3)4-5-12(14)15/h10-11H,1,4-8H2,2-3H3/t10-,11?,14-/m1/s1 ROIPFIPZYGGKEB-VBCZDQSUSA-N CC1CC2CCC(C)C23CCC1C3 CC1CC2CCC(O)C23CCC1C3 C=C1CC2CCC(=O)C23CCC1C3 CC(=O)C;C=C(C)C IMPPAT3_PHYID006440 CID_6428345 13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one 13-nor-7,8-epoxy-eremophil-1(10)-en-11-one CID_6428345 C[C@@H]1CCC=C2[C@@]1(C)C[C@@]1(O[C@@H]1C2)C(=O)C C[C@@H]CCC=C[C@@]6C)C[C@@]O[C@@H]3C7)))C=O)C InChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1 OQXGSYYUEPULKW-WBMYTEFPSA-N C1CCC2CC3CC3CC2C1 C1CCC2CC3OC3CC2C1 C1=C2CC3OC3CC2CCC1 CC=C(C)C;CC(=O)[C@@]1(C)O[C@@H]1C IMPPAT3_PHYID006441 CID_6428322 13-nor-Eudesm-5-en-11-one 13-nor-eudesm-5-en-11-one CID_6428322 CC(=O)C1CC[C@]2(C(=C1)[C@H](C)CCC2)C CC=O)CCC[C@]C=C6)[C@H]C)CCC6)))))C InChI=1S/C14H22O/c1-10-5-4-7-14(3)8-6-12(11(2)15)9-13(10)14/h9-10,12H,4-8H2,1-3H3/t10-,12?,14+/m1/s1 SEPLFXIHUVTSIX-HDDSUISISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;CC(C)=O IMPPAT3_PHYID006442 CID_91749517 13-nor-trans-Eudesma-4(15),7-dien-11-one 13-nor-trans-eudesma-4(15),7-dien-11-one CID_91749517 C=C1CCC[C@@]2([C@@H]1CC(=CC2)C(=O)C)C C=CCCC[C@@][C@@H]6CC=CC6))C=O)C)))))C InChI=1S/C14H20O/c1-10-5-4-7-14(3)8-6-12(11(2)15)9-13(10)14/h6,13H,1,4-5,7-9H2,2-3H3/t13-,14+/m1/s1 TUDQWZYQYYRFMJ-KGLIPLIRSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 C=C(C)C;CC=C(C(C)=O)C IMPPAT3_PHYID006443 CID_6428352 15-nor-Funebran-3-one 15-nor-funebran-3-one CID_6428352 O=C1CC[C@@]23C[C@@H]1C(C)(C)C2CC[C@@H]3C O=CCC[C@@]C[C@@H]6CC)C)C5CC[C@@H]8C InChI=1S/C14H22O/c1-9-4-5-12-13(2,3)10-8-14(9,12)7-6-11(10)15/h9-10,12H,4-8H2,1-3H3/t9-,10-,12?,14-/m0/s1 LHRXTEZLJOREFX-JCQLROARSA-N CC1CCC23CCCC2CC1C3 OC1CCC23CCCC2CC1C3 O=C1CCC23CCCC2CC1C3 CC(=O)C IMPPAT3_PHYID006444 CID_6428353 15-nor-Prezizaan-7-one 15-nor-prezizaan-7-one CID_6428353 C=C1[C@@H]2CC[C@@]3(C2)C(C1=O)CC[C@@H]3C C=C[C@@H]CC[C@@]C5)CC7=O))CC[C@@H]5C InChI=1S/C13H18O/c1-8-3-4-11-12(14)9(2)10-5-6-13(8,11)7-10/h8,10-11H,2-7H2,1H3/t8-,10+,11?,13-/m0/s1 PSJUKNBMBYBQSO-IKKZXAHCSA-N CC1C2CCC3(CCCC3C1C)C2 CC1C2CCC3(CCCC3C1O)C2 C=C1C(=O)C2CCCC23CCC1C3 C=C(C)C(=O)C IMPPAT3_PHYID006445 CID_6428360 6,12-Epoxy-elema-1,3-diene 6,12-epoxyelema-1,3-diene,eremophil-1(10) CID_6428360 C=C[C@]1(C)CC[C@@H]2[C@@H]([C@H]1C(=C)C)OC[C@H]2C C=C[C@]C)CC[C@@H][C@@H][C@H]6C=C)C)))OC[C@H]5C InChI=1S/C15H24O/c1-6-15(5)8-7-12-11(4)9-16-14(12)13(15)10(2)3/h6,11-14H,1-2,7-9H2,3-5H3/t11-,12+,13-,14+,15-/m1/s1 WHGDEUFMJMWQGK-QKGCVVFFSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 C1CCC2OCCC2C1 C=CC;C=C(C)C;COC IMPPAT3_PHYID006446 CID_6428364 7,15-Epoxyprezizaane 7,15-epoxyprezizaane CID_6428364 C[C@H]1CCC2[C@@]31CC[C@H](C3)[C@]1(C2(C)C)CO1 C[C@H]CCC[C@]5CC[C@H]C5)[C@]C7C)C))CO3 InChI=1S/C15H24O/c1-10-4-5-12-13(2,3)15(9-16-15)11-6-7-14(10,12)8-11/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14-,15-/m0/s1 GVJQGUYLTAQAMV-ZONIWEOESA-N C1CC2CC3(CC3)C3CCC2(C1)C3 C1CC2CC3(CO3)C3CCC2(C1)C3 C1CC2CC3(CO3)C3CCC2(C1)C3 C[C@@]1(C)CO1 IMPPAT3_PHYID006447 CID_6428366 Acora-2,4-diene acora-2,4-diene|acora-2,4-diene 10 epimer|Acora-2,4-diene|Acora-2,4-diene CID_6428366 CC1=CC[C@@]2(C=C1)[C@@H](C)CC[C@@H]2C(C)C CC=CC[C@@]C=C6))[C@@H]C)CC[C@@H]5CC)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7-9,11,13-14H,5-6,10H2,1-4H3/t13-,14+,15-/m0/s1 ZQMYLSWMANINAL-ZNMIVQPWSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(C=C1)CCCC2 CC1=CCCC=C1 IMPPAT3_PHYID006448 CID_6428370 Cyclocopacamphan-12-al cyclocopacamphan-12-al CID_6428370 O=CC([C@H]1CCC2([C@@H]3C1C1C([C@@]21C)C3)C)C O=CC[C@H]CCC[C@@H]C6CC[C@@]63C))C5)))))C)))))C InChI=1S/C15H22O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h7-13H,4-6H2,1-3H3/t8?,9-,10+,11?,12?,13?,14?,15-/m1/s1 JLHUXFWGEBRDST-AMQCQLRFSA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 CC=O IMPPAT3_PHYID006449 CID_527162 Cyclocopacamphenol cyclocopacamphenol CID_527162 OCC(C1CCC2(C3C1C1C(C21C)C3)C)C OCCCCCCCC6CCC63C))C5)))))C)))))C InChI=1S/C15H24O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h8-13,16H,4-7H2,1-3H3 TUWGUUUUJAXUPF-UHFFFAOYSA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 CO IMPPAT3_PHYID006450 CID_15825508 Isokhusimol isokhusimol CID_15825508 OCC1C2CCC(=C)C32CCC(C1(C)C)C3 OCCCCCC=C)C5CCCC%10C)C))C5 InChI=1S/C15H24O/c1-10-4-5-12-13(9-16)14(2,3)11-6-7-15(10,12)8-11/h11-13,16H,1,4-9H2,2-3H3 BDRJJYPGRSKGEP-UHFFFAOYSA-N CC1CCC2CCC3CCC12C3 CC1CCC2CCC3CCC12C3 C=C1CCC2CCC3CCC12C3 CO;C=C(C)C IMPPAT3_PHYID006451 CID_6428399 Prezizaan-15-al prezizaan-15-al CID_6428399 O=CC1[C@@H]2CC[C@@]3(C2)C(C1(C)C)CC[C@@H]3C O=CC[C@@H]CC[C@@]C5)CC7C)C))CC[C@@H]5C InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12(9-16)11-6-7-15(10,13)8-11/h9-13H,4-8H2,1-3H3/t10-,11+,12?,13?,15-/m0/s1 FHSLAXWYMZHYPS-XILHMQAWSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 CC=O IMPPAT3_PHYID006452 CID_101316798 (+)-Khusitene (+)-khusitene CID_101316798 ZINC000238757224 CC[C@@H]1CCC(=C)[C@H]2[C@H]1C=C(C)CC2 CC[C@@H]CCC=C)[C@H][C@H]6C=CC)CC6 InChI=1S/C14H22/c1-4-12-7-6-11(3)13-8-5-10(2)9-14(12)13/h9,12-14H,3-8H2,1-2H3/t12-,13+,14+/m1/s1 DYVLMSXPGKNIKC-RDBSUJKOSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC(=CC)C;C=C(C)C IMPPAT3_PHYID006453 CID_11298626 alpha-Vetispirene alpha-vetispirene|α-vetispirene CID_11298626 ZINC000085892640 CC(=C)C1=C[C@]2(CC1)[C@H](C)CCC=C2C CC=C)C=C[C@]CC5))[C@H]C)CCC=C6C InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15+/m1/s1 KEVTZKPBXQTBSV-HIFRSBDPSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(C=CCC2)CCC1 C=C(C)C(=CC)C;CC=C(C)C IMPPAT3_PHYID006454 CID_529892 beta-Vetivene beta-vetivene|β-vetivene CID_529892 SCHEMBL19328286 CC(C1CC2C(C1)C1CCC(C2=C)C1)C CCCCCCC5)CCCCC7=C))C5)))))))))C InChI=1S/C15H24/c1-9(2)13-7-14-10(3)11-4-5-12(6-11)15(14)8-13/h9,11-15H,3-8H2,1-2H3 DFUVGLKCFAASAU-UHFFFAOYSA-N CC1C2CCC(C2)C2CCCC12 CC1C2CCC(C2)C2CCCC12 C=C1C2CCC(C2)C2CCCC12 C=C(C)C IMPPAT3_PHYID006455 CID_6427072 (+)-Isonootkatone (+)-alpha-vetivone|alpha-vetivene|alpha-vetivone CID_6427072 O=C1C[C@@H](C)[C@@]2(C(=C1)CCC(=C(C)C)C2)C O=CC[C@@H]C)[C@@]C=C6)CCC=CC)C))C6)))))C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15-/m1/s1 NIIPDXITZPFFTE-IAQYHMDHSA-N CC1CCC2CC(C)CCC2C1 CC1CCC2CC(O)CCC2C1 C=C1CCC2=CC(=O)CCC2C1 CC(=O)C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006456 CID_91714783 (5R,10R)-10-Methyl-6-methylene-2-(propan-2-ylidene)spiro[4.5]dec-7-ene beta-vetispirene|beta-vetispirine|β-vetispirene CID_91714783 ZINC000085892620 CC(=C1CC[C@@]2(C1)[C@H](C)CC=CC2=C)C CC=CCC[C@@]C5)[C@H]C)CC=CC6=C))))))))))C InChI=1S/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h5-6,13H,3,7-10H2,1-2,4H3/t13-,15+/m1/s1 CSRZVTLTICSDRH-HIFRSBDPSA-N CC1CCC2(CCCCC2C)C1 CC1CCC2(CCCCC2C)C1 C=C1CCC2(CCC=CC2=C)C1 CC(=C(C)C)C;C=C(C)C=CC IMPPAT3_PHYID006457 CID_563197 Cycloisolongifolene cycloisolongifolene|cycloisolongifolene (dihydro-)|cycloisosativene CID_563197 CC1(C)CCCC23C41CC(CC24)C3(C)C CCC)CCCCC6CCCC65))C5C)C InChI=1S/C15H24/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h10-11H,5-9H2,1-4H3 VRSGYUIZSVSWIY-UHFFFAOYSA-N C1CCC23CC4CC2C3(C1)C4 C1CCC23CC4CC2C3(C1)C4 C1CCC23CC4CC2C3(C1)C4 IMPPAT3_PHYID006458 CID_570507 Cascarilladiene cascarilladiene CID_570507 SCHEMBL108437 CC1=CCC2(C(=C1)C(CC2C)C(C)C)C CC=CCCC=C6)CCC5C)))CC)C))))C InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3 IVBZYUKCNLJUDA-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=CCC2CCCC2=C1 CC1=CCCC(=C1)C IMPPAT3_PHYID006459 CID_524199 8a-Methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene selina-4(15,7)-diene CID_524199 C=C1CCCC2(C1CC(=CC2)C(C)C)C C=CCCCCC6CC=CC6))CC)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h7,11,14H,3,5-6,8-10H2,1-2,4H3 SBWAKCMRTBHWSI-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 C=C(C)C;CC=C(C)C IMPPAT3_PHYID006460 CID_639284 naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1R,4aS,8aR)- cis-eudesma-6,11-diene CID_639284 ZINC000136760741 C[C@@H]1CCC[C@@]2([C@H]1C=C(CC2)C(=C)C)C C[C@@H]CCC[C@@][C@H]6C=CCC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12,14H,1,5-9H2,2-4H3/t12-,14+,15+/m1/s1 GZTVOICLUQHEMR-SNPRPXQTSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C=C(C)C(=CC)C IMPPAT3_PHYID006461 CID_25200342 Nootkatene nootkatene|Nootkatene CID_25200342 ZINC000059064519 CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CC=C2 CC=C)[C@@H]CC=C[C@]C6)C)[C@H]C)CC=C6 InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3/t12-,13-,15+/m1/s1 RSKODCFDTXJUBN-NFAWXSAZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 C=C(C)C;CC=CC(=CC)C IMPPAT3_PHYID006462 CID_15559873 Isocalamenene isocalamenene CID_15559873 CC(C1CCC(c2c1ccc(c2)C)C)C CCCCCCcc6cccc6)C))))))C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)15-9-11(3)5-7-14(13)15/h5,7,9-10,12-13H,6,8H2,1-4H3 KGABPASYGKWRFR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID006463 CID_91750199 Spirovetiva-1(10),7(11)-diene spirovetiva-1(10),7(11)-diene CID_91750199 CC(=C1CCC2(C1)C(C)CCC=C2C)C CC=CCCCC5)CC)CCC=C6C))))))))))C InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13H,5,7-10H2,1-4H3 MZOQYAAQXRLWQC-UHFFFAOYSA-N CC1CCC2(CCCCC2)C1 CC1CCC2(CCCCC2)C1 C=C1CCC2(C=CCCC2)C1 CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID006464 CID_21591454 cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene eremophila-1(10),7(11)-diene CID_21591454 SCHEMBL11822862 CC(=C1CCC2=CCC[C@@H]([C@]2(C1)C)C)C CC=CCCC=CCC[C@@H][C@]6C%10)C))C)))))))))C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3/t12-,15+/m0/s1 USADAYYQBBHRCI-SWLSCSKDSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2=CCCCC2C1 CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID006465 CID_10375655 omega-Cadinene ω-cadinene|omega-cadinene CID_10375655 CC1=CCC2=C(C)CCC(C2C1)C(C)C CC=CCC=CC)CCCC6C%10))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,13,15H,6-9H2,1-4H3 SUSBMOMALMMAGH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCC=C2C1 CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID006466 CID_6428350 13-nor-Eremophila-1(10),6-dien-11-one 13-nor-eremophil-1(10),6-dien-11-one CID_6428350 CC(=O)C1=C[C@@]2(C(=CCC[C@H]2C)CC1)C CC=O)C=C[C@@]C=CCC[C@H]6C)))))CC6)))C InChI=1S/C14H20O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,9-10H,4-5,7-8H2,1-3H3/t10-,14+/m1/s1 KPRMOLFSYHPJAW-YGRLFVJLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CC(=O)C(=CC)C;CC=C(C)C IMPPAT3_PHYID006467 CID_527206 2-((4aS,8R,8aR)-4a,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol cis-eudesm-6-en-11-ol CID_527206 CC1CCCC2(C1C=C(CC2)C(O)(C)C)C CCCCCCC6C=CCC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3 YAQHBZWQFWXJOL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID006468 CID_6428367 cis-Eudesm-6-en-12-al cis-eudesm-6-en-12-al CID_6428367 O=CC(C1=CC2[C@@](CC1)(C)CCC[C@H]2C)C O=CCC=CC[C@@]CC6))C)CCC[C@H]6C)))))))))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h9-12,14H,4-8H2,1-3H3/t11-,12?,14?,15+/m1/s1 QSZPERKSHGCGQS-DGLGBPBLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=O;CC=C(C)C IMPPAT3_PHYID006469 CID_91747157 6-Guaien-10-ol cis-guai-6-en-10-ol CID_91747157 CC(C1=CC2C(C)CCC2C(CC1)(C)O)C CCC=CCCC)CCC5CCC%10))C)O)))))))))C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h9-11,13-14,16H,5-8H2,1-4H3 TUFHRGQKTXJXPF-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2CCCC2CCC1 CC=C(C)C;CO IMPPAT3_PHYID006470 CID_6428361 6,12-Epoxyspiroax-4-ene 6,12-epoxy-spiroax-4-ene CID_6428361 CC1=C[C@]2(CC1)[C@H](C)CCC1C2OC[C@@H]1C CC=C[C@]CC5))[C@H]C)CCCC6OC[C@@H]5C InChI=1S/C15H24O/c1-10-6-7-15(8-10)12(3)4-5-13-11(2)9-16-14(13)15/h8,11-14H,4-7,9H2,1-3H3/t11-,12+,13?,14?,15+/m0/s1 HEQABJJODXEQEX-FKQQDJLNSA-N C1CC2CCCC3(CCCC3)C2C1 C1CCC2(C1)CCCC1CCOC12 C1=CC2(CC1)CCCC1CCOC12 CC(=CC)C;COC IMPPAT3_PHYID006471 CID_527220 Selina-6-en-4-ol selina-6-en-4-ol CID_527220 CC(C1=CC2C(CC1)(C)CCCC2(C)O)C CCC=CCCCC6))C)CCCC6C)O)))))))))C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10-11,13,16H,5-9H2,1-4H3 PBGYWCDUYHJYFV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID006472 CID_6428349 13-nor-Eremophil-1(10)-en-11-one 13-nor-eremophil-1(10)-en-11-one CID_6428349 CC(=O)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C CC=O)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C InChI=1S/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3/t10-,12-,14+/m1/s1 XVYRIAXPYGHTSG-QKCSRTOESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID006473 CID_6428378 Eremophila-1(10),6-dien-12-al eremophila-1(10),6-dien-12-al CID_6428378 O=CC(C1=CCC2[C@](C1)(C)C(=C)CCC2)C O=CCC=CCC[C@]C6)C)C=C)CCC6)))))))))C InChI=1S/C15H22O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h7,10-11,14H,2,4-6,8-9H2,1,3H3/t11?,14?,15-/m0/s1 NRWGBVWLFAHFHR-KWCHVYNWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 CC=O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID006474 CID_6429270 Ziza-6(13)-en-12-yl methyl ether ziza-6(13-en-12-yl methyl ether CID_6429270 COC[C@H]1CCC2[C@@]31CC[C@H](C3)C(C2=C)(C)C COC[C@H]CCC[C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C16H26O/c1-11-14-6-5-13(10-17-4)16(14)8-7-12(9-16)15(11,2)3/h12-14H,1,5-10H2,2-4H3/t12-,13-,14?,16+/m1/s1 KPAXHRFTWMHQDO-UNCXVQOASA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 COC;C=C(C)C IMPPAT3_PHYID006475 CID_6428375 (E)-Opposita-4(15),7(11)-dien-12-al (e)-opposita-4(15),7(11)-dien-12-al CID_6428375 O=C/C(=C/[C@@H]1CC[C@]2(C1C(=C)CCC2)C)/C O=C/C=C/[C@@H]CC[C@]C5C=C)CCC6)))))C))))))/C InChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14?,15-/m0/s1 DNBAZHCMMBVLFT-KMZJMMDLSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 C/C(C=O)=C\C;C=C(C)C IMPPAT3_PHYID006476 CID_6428351 13-nor-Eudesm-4,6-dien-11-one 13-nor-eudesma-4,6-dien-11-one CID_6428351 ZINC000032165020 CC1=C2C=C(CC[C@@]2(CCC1)C)C(=O)C CC=CC=CCC[C@@]6CCC%10)))C))))C=O)C InChI=1S/C14H20O/c1-10-5-4-7-14(3)8-6-12(11(2)15)9-13(10)14/h9H,4-8H2,1-3H3/t14-/m0/s1 MHDZZWJRZISHQQ-AWEZNQCLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC(=O)C(=CC(=C(C)C)C)C IMPPAT3_PHYID006477 CID_12311065 Ziza-5-en-12-ol ziza-5-en-12-ol CID_12311065 OC[C@H]1CCC2=C(C([C@H]3C[C@@]12CC3)(C)C)C OC[C@H]CCC=CC[C@H]C[C@@]96CC5)))))C)C))C InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-12,16H,4-9H2,1-3H3/t11-,12-,15+/m1/s1 VBWJNOSNXFRVTL-JMSVASOKSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)C3 C1=C2CCCC23CCC(C1)C3 CO;CC(C)=C(C)C IMPPAT3_PHYID006478 CID_6428390 Khusian-2-one khusian-2-one (helifolan-2-one) CID_6428390 C[C@@H]1CCC2[C@]31CCC(C(=O)C3)(C2(C)C)C C[C@@H]CCC[C@@]5CCCC=O)C6))C6C)C))C InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-11H,5-9H2,1-4H3/t10-,11?,14?,15-/m1/s1 UHZYAHDPWSUMQZ-ZGBLGHFFSA-N CC1CC23CCCC2CC1CC3 OC1CC23CCCC2CC1CC3 O=C1CC23CCCC2CC1CC3 CC(=O)C IMPPAT3_PHYID006479 CID_6428376 (E)-Opposita-4(15),7(11)-dien-12-ol (e)-opposita-4(15),7(11)-dien-12-ol CID_6428376 OC/C(=C/[C@@H]1CC[C@]2(C1C(=C)CCC2)C)/C OC/C=C/[C@@H]CC[C@]C5C=C)CCC6)))))C))))))/C InChI=1S/C15H24O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9,13-14,16H,2,4-8,10H2,1,3H3/b11-9+/t13-,14?,15-/m0/s1 AYGVQNVSBUDGKN-KMZJMMDLSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 CO;C/C(C)=C/C;C=C(C)C IMPPAT3_PHYID006480 CID_6428396 Preziza-7(15)-en-12-ol preziza-7(15)-en-12-ol CID_6428396 OCC1(C)C(=C)[C@@H]2CC[C@]3(C1CC[C@@H]3C)C2 OCCC)C=C)[C@@H]CC[C@]C7CC[C@@H]5C)))))C5 InChI=1S/C15H24O/c1-10-4-5-13-14(3,9-16)11(2)12-6-7-15(10,13)8-12/h10,12-13,16H,2,4-9H2,1,3H3/t10-,12+,13?,14?,15-/m0/s1 SLHSMZYGBVNEHA-MLUJBSKZSA-N CC1CC2CCCC23CCC1C3 CC1CC2CCCC23CCC1C3 C=C1CC2CCCC23CCC1C3 CO;C=C(C)C IMPPAT3_PHYID006481 CID_6428379 Eremophila-1(10),7(11)-dien-2-alpha-ol eremophila-1(10),7(11)-dien-2α-ol(isonootkatool-vetiselinenol) CID_6428379 CC(=C1CCC2[C@](C1)(C)C(=C)[C@@H](CC2)O)C CC=CCCC[C@]C6)C)C=C)[C@@H]CC6))O))))))))C InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h13-14,16H,3,5-9H2,1-2,4H3/t13?,14-,15+/m1/s1 ZRRALBDIFLTORZ-DMJDIKPUSA-N CC1CCC2CCCC(C)C2C1 CC1CCC2CCCC(C)C2C1 C=C1CCC2CCCC(=C)C2C1 CC(=C(C)C)C;C=C(C)C;CO IMPPAT3_PHYID006482 CID_6428406 Ziza-6(13)-en-12-yl acetate ziza-6(13)-en-12-yl acetate CID_6428406 CC(=O)OC[C@H]1CCC2[C@@]31CC[C@H](C3)C(C2=C)(C)C CC=O)OC[C@H]CCC[C@]5CC[C@H]C5)CC7=C))C)C InChI=1S/C17H26O2/c1-11-15-6-5-14(10-19-12(2)18)17(15)8-7-13(9-17)16(11,3)4/h13-15H,1,5-10H2,2-4H3/t13-,14-,15?,17+/m1/s1 BSDFLYIGEBAWIU-KUPILIRXSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)C2 C=C1CC2CCC3(CCCC13)C2 COC(C)=O;C=C(C)C IMPPAT3_PHYID006483 CID_6428373 (E)-Eremophila-1(10),7(11)-dien-12-yl acetate (e)-eremophila-1(10),7(11)-dien-12-yl acetate CID_6428373 CC(=O)OC/C(=C/1\CCC2=CCC[C@H]([C@@]2(C1)C)C)/C CC=O)OC/C=C\CCC=CCC[C@H][C@@]6C\%10)C))C)))))))))/C InChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13H,5-6,8-11H2,1-4H3/b15-12+/t13-,17+/m1/s1 PAGIZIHMWSSCEF-KKRUECSZSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2=CCCCC2C1 COC(C)=O;C/C(=C(\C)C)C;CC=C(C)C IMPPAT3_PHYID006484 CID_90470826 (4R,4aR)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene γvetivenene CID_90470826 ZINC000085725454 CC(=C)C1=C[C@@]2(C(=CC1)CCC[C@H]2C)C CC=C)C=C[C@@]C=CC6))CCC[C@H]6C))))))C InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3/t12-,15+/m1/s1 WHNNPKNATREGBK-DOMZBBRYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 C=C(C)C(=CC)C;CC=C(C)C IMPPAT3_PHYID006485 CID_182645 Nootkatol nootkatol CID_182645 CHEMBL2398793 CHEBI:81378 ZINC000006031334 SCHEMBL17513149 O[C@H]1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C O[C@H]C[C@@H]C)[C@]C=C6)CC[C@H]C6)C=C)C))))))C InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 GFNWRKNVTHDNPV-UXOAXIEHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;CC(=CC)C;C=C(C)C IMPPAT3_PHYID006486 CID_6450269 trans-beta-Santalol trans-beta-santalol|(e)-β-santalol CID_6450269 ZINC000033985315 SCHEMBL6512180 OC/C(=C/CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C OC/C=C/CC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15+/m1/s1 OJYKYCDSGQGTRJ-BFONTGBQSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID006487 CID_91748522 Bicyclovetivenol bicyclovetivenol|bicyclo-vetivenol|Bicyclovetivenol CID_91748522 C[C@H]1CCCC(=C)C2C1CC(C2)C(O)(C)C C[C@H]CCCC=C)CC7CCC5)CO)C)C InChI=1S/C15H26O/c1-10-6-5-7-11(2)14-9-12(8-13(10)14)15(3,4)16/h11-14,16H,1,5-9H2,2-4H3/t11-,12?,13?,14?/m0/s1 VCECLBDDLTXHHP-YWLNHKIPSA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCCCC2CCCC12 C=C(C)C;CO IMPPAT3_PHYID006488 CID_91746699 Khusinol acetate khusinol acetate|Khusinol acetate CID_91746699 CC(=O)O[C@H]1CC(=CC2C1C(=C)CC[C@H]2C(C)C)C CC=O)O[C@H]CC=CCC6C=C)CC[C@H]6CC)C)))))))))C InChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h8,10,14-17H,4,6-7,9H2,1-3,5H3/t14-,15?,16-,17?/m0/s1 FRBOFOXWQNXDHB-SOEBMCCKSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC(=O)OC;CC=C(C)C;C=C(C)C IMPPAT3_PHYID006489 CID_5352140 Santalyl acetate (z)-β-santalol acetate CID_5352140 CHEBI:168512 CC(=O)OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C CC=O)OC/C=C/CCCC)CCCCC6=C))C5)))))))))/C InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+ RCFGRZLLBGMERD-WUXMJOGZSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 COC(C)=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID006490 CID_91752736 epi-Laurenene epi-laurenene|epi-Laurenene CID_91752736 C[C@@H]1CCC[C@]2([C@@]34C1=CC[C@@]4(C)CC([C@@H]3CC2)(C)C)C C[C@@H]CCC[C@][C@]C7=CC[C@@]5C)CC[C@@H]8CC%11)))C)C))))))))C InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3/t14-,16+,18-,19+,20-/m1/s1 TYDFDHZTDWVUJF-IMWRDGPWSA-N C1CCC2CCC3CCC4CCC(C1)C243 C1CCC2CCC3CCC4CCC(C1)C243 C1=C2CCCCC3CCC4CCC(C1)C234 CC=C(C)C IMPPAT3_PHYID006491 CID_91753567 (Z)-beta-Ocimenol (z)-ocimenol CID_91753567 C=C/C(=C\C(C=C(C)C)O)/C C=C/C=C\CC=CC)C)))O)))/C InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-7,10-11H,1H2,2-4H3/b9-7- DUCHBDMNWUYHGL-CLFYSBASSA-N C=C/C(C)=C\C;CC=C(C)C;CO IMPPAT3_PHYID006492 CID_565584 Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde longifolenaldehyde|longifolenealdehyde|Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde|Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carboxaldehyde CID_565584 SCHEMBL3001348 O=CC1C2CCC3C1(C)CCCC(C23)(C)C O=CCCCCCC6C)CCCCC%107)C)C InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3 PBMHTGOFWRRJFS-UHFFFAOYSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 CC=O IMPPAT3_PHYID006493 CID_11420 2,3-Dimethylpyridine 2,3-dimethylpyridine CID_11420 CHEMBL3303914 ZINC000008294963 5Q0F649H6G SCHEMBL65397 MolPort-003-952-268 Cc1ncccc1C Ccncccc6C InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3 HPYNZHMRTTWQTB-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID006494 CID_25916 3-Ethyl-2,5-dimethylpyrazine pyrazine, 3-ethyl-2,5-dimethyl-|2-ethyl-3,6-dimethylpyrazine|3-ethyl-2,5-dimethylpyrazine|3-ethyl-2,5-dimethyl-pyrazine CID_25916 CHEMBL95123 ZINC000002019685 G2FB13VLOG SCHEMBL160005 MolPort-006-120-301 CCc1nc(C)cnc1C CCcncC)cnc6C InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3 WHMWOHBXYIZFPF-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID006495 CID_26334 2-Ethyl-3,5-dimethylpyrazine 2-ethyl-3,5-dimethyl-pyrazine|2-ethyl-3,5-dimethylpyrazine|2-ethyl-3,5-dimethyl pyrazine CID_26334 CHEMBL328856 ZINC000002019415 R182EY5L8C SCHEMBL108874 MolPort-002-462-003 CCc1ncc(nc1C)C CCcnccnc6C)))C InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 JZBCTZLGKSYRSF-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID006496 CID_33166 2-Isopropyl-3-methoxypyrazine 2-isopropyl-3-methoxypyrazine|2-isopropyl-3-methoxy pyrazine CID_33166 CHEMBL96852 ZINC000000156526 1FL7L111A6 SCHEMBL111252 MolPort-002-343-990 COc1nccnc1C(C)C COcnccnc6CC)C InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 NTOPKICPEQUPPH-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID006497 CID_78750 2-Butylpyridine 2-butylpyridine CID_78750 ZINC000001587744 54XCM5F4F7 SCHEMBL64052 MolPort-002-317-338 CCCCc1ccccn1 CCCCcccccn6 InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3 ADSOSINJPNKUJK-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID006498 CID_520574 2-Propionylpyridine 1-pyridin-2-ylpropan-1-one CID_520574 ZINC000002571387 SCHEMBL156496 MolPort-008-269-595 CCC(=O)c1ccccn1 CCC=O)cccccn6 InChI=1S/C8H9NO/c1-2-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3 ZHAZHKPVEROFLH-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(C)=O IMPPAT3_PHYID006499 CID_16800 2-Pentylpyridine 2-pentylpyridine CID_16800 ZINC000003881710 9N74L1UD11 SCHEMBL300432 MolPort-001-766-116 CCCCCc1ccccn1 CCCCCcccccn6 InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3 HSDXVAOHEOSTFZ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID006500 CID_5371955 2,5-Dimethyl-3-(1-propenyl)pyrazine 2,5-dimethyl-3-(1-propenyl)-pyrazine CID_5371955 ZINC000033844977 SCHEMBL12408953 C/C=C/c1nc(C)cnc1C C/C=C/cncC)cnc6C InChI=1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4-6H,1-3H3/b5-4+ UPGLIDCBHZSEJE-SNAWJCMRSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc;c/C=C/C IMPPAT3_PHYID006501 CID_5371957 3,5-Dimethyl-2-(1-propenyl)pyrazine 3,5-dimethyl-2-(1-propenyl)-pyrazine CID_5371957 ZINC000033844979 C/C=C/c1ncc(nc1C)C C/C=C/cnccnc6C)))C InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+ NDDMVJXHROIJBV-SNAWJCMRSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 c/C=C/C;cnc IMPPAT3_PHYID006502 CID_11952 2-Aminoacetophenone 2-aminoacetophenone CID_11952 CHEMBL128079 CHEBI:104022 ZINC000053194795 4M571C83H7 SCHEMBL45515 MolPort-000-490-692 NCC(=O)c1ccccc1 NCC=O)cccccc6 InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 HEQOJEGTZCTHCF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cC(C)=O IMPPAT3_PHYID006503 CID_519564 2,5-Dimethyl-3-(3-methylbutyl)pyrazine 2,5-dimethyl-3-(3-methylbutyl)-pyrazine CID_519564 CHEMBL96244 SCHEMBL6130003 MolPort-046-509-815 CC(CCc1nc(C)cnc1C)C CCCCcncC)cnc6C)))))))))C InChI=1S/C11H18N2/c1-8(2)5-6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3 WWAYKGYKYHEINT-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID006504 CID_22266808 1,2,2-Trimethyl-2,3-dihydro-indole trimethylindoline CID_22266808 SCHEMBL1655895 CN1c2ccccc2CC1(C)C CNcccccc6CC9C)C InChI=1S/C11H15N/c1-11(2)8-9-6-4-5-7-10(9)12(11)3/h4-7H,8H2,1-3H3 MCIDGHHVKNZHRD-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2c(c1)CCN2 cN(C)C IMPPAT3_PHYID006505 CID_521746 2,5-Dimethyl-3-pentylpyrazine 2,5-dimethyl-3-pentylpyrazine CID_521746 ZINC000032154545 SCHEMBL7115020 CCCCCc1nc(C)cnc1C CCCCCcncC)cnc6C InChI=1S/C11H18N2/c1-4-5-6-7-11-10(3)12-8-9(2)13-11/h8H,4-7H2,1-3H3 VJNUCPVMBFFSSP-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID006506 CID_6826 Methyl 2-(methylamino)benzoate methyl n-methyl anthranilate|methyl n-methylanthranilate|methyl-n-methylanthranilate|Methyl N-methyl anthranilate|dimethyl anthranilate|Dimethyl anthranilate CID_6826 CHEMBL1409791 CHEBI:142267 ZINC000000157414 5Z37T562P9 SCHEMBL165559 MolPort-000-003-404 COC(=O)c1ccccc1NC COC=O)cccccc6NC InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 GVOWHGSUZUUUDR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cNC IMPPAT3_PHYID006507 CHEMSPIDER_14832 Dimethylquinoline dimethylquinoline Cc1cc2ccccc2nc1C Ccccccccc6nc%10C InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3 FBOFHVFMPNNIKN-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID006508 CID_13886 3-Phenylpyridine 3-phenylpyridine CID_13886 CHEMBL34657 ZINC000002040069 EDZ6KB7JVC SCHEMBL141605 MolPort-001-789-201 c1ccc(cc1)c1cccnc1 cccccc6))ccccnc6 InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H HJKGBRPNSJADMB-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)CC1 c1ccc(-c2cccnc2)cc1 cnc IMPPAT3_PHYID006509 CID_102145676 (1R,2S,5R,8R)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecan-2-ol preziza-7(15)-en-3α-ol CID_102145676 C=C1[C@@H]2CC[C@@]3(C2)[C@@H](C1(C)C)CC[C@]3(C)O C=C[C@@H]CC[C@@]C5)[C@@H]C7C)C))CC[C@]5C)O InChI=1S/C15H24O/c1-10-11-5-8-15(9-11)12(13(10,2)3)6-7-14(15,4)16/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,14+,15-/m1/s1 PDBINYQIGOLMDH-RJZRQDKASA-N CC1CC2CCCC23CCC1C3 CC1CC2CCCC23CCC1C3 C=C1CC2CCCC23CCC1C3 C=C(C)C;CO IMPPAT3_PHYID006510 CID_91752697 Funebren-15-al funebren-15-al CID_91752697 O=C[C@@H]1CC[C@@H]2[C@]31CC=C([C@@H](C3)C2(C)C)C O=C[C@@H]CC[C@@H][C@@]5CC=C[C@@H]C6)C7C)C)))C InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(2,3)13(15)5-4-11(15)9-16/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,15+/m0/s1 AHJHOWWDJLNMRP-SFDCQRBFSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CC=O;CC=C(C)C IMPPAT3_PHYID006511 CID_6428371 (E)-Eremophila 1(10),7(11)-dien-12-al (e)-isovalencenal CID_6428371 O=C/C(=C/1\CCC2=CCC[C@H]([C@@]2(C1)C)C)/C O=C/C=C\CCC=CCC[C@H][C@@]6C\%10)C))C)))))))))/C InChI=1S/C15H22O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,10,12H,4-5,7-9H2,1-3H3/b13-11+/t12-,15+/m1/s1 SVFQWLHYXVFRHQ-GDULLBNJSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2=CCCCC2C1 C/C(=C(/C)C=O)C;CC=C(C)C IMPPAT3_PHYID006512 CID_101549 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)- vetiverols|vetiverol CID_101549 CHEMBL3732724 627QG30491 SCHEMBL1245070 OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2 OCCCC)CCC=C7)C))CC=CC)C))C5 InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3 INIOTLARNNSXAE-UHFFFAOYSA-N CC1CC2CCCCCC2C1 CC1CC2CCCCCC2C1 C=C1CC2C=CCCCC2C1 CO;CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006513 CID_85904 (+)-alpha-Vetivone vetiverone CID_85904 SCHEMBL17631838 O=C1CC(C)C2(C(=C1)CCC(=C(C)C)C2)C O=CCCC)CC=C6)CCC=CC)C))C6)))))C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3 NIIPDXITZPFFTE-UHFFFAOYSA-N CC1CCC2CC(C)CCC2C1 CC1CCC2CC(O)CCC2C1 C=C1CCC2=CC(=O)CCC2C1 CC(=O)C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006514 CID_8347 Vetiveryl acetate vetiveryl acetate CID_8347 Z5JO63XGNK SCHEMBL758651 CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2 CC=O)OCCCC)CCC=C7)C))CC=CC)C))C5 InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3 UAVFEMBKDRODDE-UHFFFAOYSA-N CC1CC2CCCCCC2C1 CC1CC2CCCCCC2C1 C=C1CC2C=CCCCC2C1 COC(C)=O;CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006515 CID_6428994 10-epi-Eudesmol epieudesmol|10-epi-eudesmol|10-epi-Eudesmol CID_6428994 CC1=CCC[C@@]2(C1C[C@@H](CC2)C(O)(C)C)C CC=CCC[C@@]C6C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15+/m1/s1 FCSRUSQUAVXUKK-JHIQODARSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID006516 CID_5283387 Oleamide 9-octadecenamide|oleoamide|oleic acid amide|Oleamide CID_5283387 CHEMBL15927 CHEBI:116314 ZINC000008036015 7L25QK8BWO SCHEMBL36321 MolPort-003-983-653 CCCCCCCC/C=C\CCCCCCCC(=O)N CCCCCCCC/C=C\CCCCCCCC=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- FATBGEAMYMYZAF-KTKRTIGZSA-N C/C=C\C;CC(N)=O IMPPAT3_PHYID006517 CID_520453 Bisabolane bisabolane|bisabolanes CID_520453 CHEBI:36480 SCHEMBL9539702 CC(CCCC(C1CCC(CC1)C)C)C CCCCCCCCCCCC6))C)))))C)))))C InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3 NOWQRWPUNHMSAF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID006518 CID_9548702 Cedrane cedrane|Cedrane CID_9548702 CHEBI:36530 ZINC000064624201 SCHEMBL332962 C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C C[C@@H]CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1 JJTQQGNEXQKQRF-BIGJJFBESA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 IMPPAT3_PHYID006519 CID_9548704 Eremophilane eremophilane CID_9548704 CHEBI:36521 ZINC000064624191 CC([C@@H]1CC[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2)C CC[C@@H]CC[C@@H][C@@]C6)C)[C@@H]C)CCC6)))))))))C InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1 AJWBFJHTFGRNDG-GBJTYRQASA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID006520 CID_193299 Eudesmane eudesmane CID_193299 CHEBI:36522 SCHEMBL333147 C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)C)C C[C@@H]CCC[C@][C@H]6C[C@@H]CC6))CC)C)))))C InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 DYEQPYSFRWUNNV-APIJFGDWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID006521 CID_6428402 trans-Eudesma-4(15),7-dien-12-ol trans-eudesma-4(15),7-dien-12-ol CID_6428402 SCHEMBL20202742 OCC(C1=CC[C@]2(C(C1)C(=C)CCC2)C)C OCCC=CC[C@]CC6)C=C)CCC6)))))C)))))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h6,12,14,16H,1,4-5,7-10H2,2-3H3/t12?,14?,15-/m0/s1 RQWRGJGCTMAFBS-ZALBZXLWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CC=CCC12 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID006522 CHEMSPIDER_30772308 Cyclocopacamphene cyclocopacamphene CC(C1=CCC2([C@@H]3C1C1C([C@@]21C)C3)C)C CCC=CCC[C@@H]C6CC[C@@]63C))C5)))))C)))))C InChI=1S/C15H22/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h5,8,10-13H,6-7H2,1-4H3/t10-,11?,12?,13?,14?,15+/m0/s1 JCDDQPKDRPLSOK-VLURXVRISA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1=CC2C3CC4C2C4C3C1 CC=C(C)C IMPPAT3_PHYID006523 CID_101603242 Cyclocopacamphenic acid cyclocopacamphenic acid|epicyclocopacamphenic acid|cyclocopacamphenic acid|epicyclocopacamphenic acid CID_101603242 CC(C1CCC2(C3C1C1C(C21C)C3)C)C(=O)O CCCCCCCC6CCC63C))C5)))))C)))))C=O)O InChI=1S/C15H22O2/c1-7(13(16)17)8-4-5-14(2)9-6-10-12(11(8)9)15(10,14)3/h7-12H,4-6H2,1-3H3,(H,16,17) KNVWMYZTGDUOHT-UHFFFAOYSA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 CC(=O)O IMPPAT3_PHYID006524 CID_91749683 gamma-Vetivene γ-vetivene CID_91749683 CC(C1CC2C(=C(C)[C@H]3C[C@@H]2CC3)C1)C CCCCCC=CC)[C@H]C[C@@H]6CC5))))))C5)))))C InChI=1S/C15H24/c1-9(2)13-7-14-10(3)11-4-5-12(6-11)15(14)8-13/h9,11-13,15H,4-8H2,1-3H3/t11-,12+,13?,15?/m1/s1 ZKHPUZPLMIENMT-ATAKMUTHSA-N C1CC2CC3CCC(C3)C2C1 C1CC2CC3CCC(C3)C2C1 C1=C2CCCC2C2CCC1C2 CC(=C(C)C)C IMPPAT3_PHYID006525 CID_92313 (-)-gamma-Cadinene (-)-γ-cadinene CID_92313 CHEBI:63203 2GHT32E0JU SCHEMBL316840 CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C CC=C[C@H][C@H]CC6))C=C)CC[C@@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 WRHGORWNJGOVQY-RBSFLKMASA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC(=CC)C IMPPAT3_PHYID006526 CID_3085365 Vetivenol vetivenol CID_3085365 SCHEMBL2318806 OC1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2 OCC[C@@H]C)[C@@]C=C6)C))CCC=CC)C))C5 InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14?,15+/m1/s1 XCEXBRKEGXBUJE-ATFAPYMMSA-N CC1CCC2(CCCCC2)C1 CC1CCC2(CCCCC2)C1 C=C1CCC2(C=CCCC2)C1 CO;CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID006527 CID_44258537 Tabularin tabularin|Tabularin|tabularin(5,7-dihydroxy-6,2',4',5'-tetramethoxyflavone CID_44258537 ZINC000014436599 COc1cc(OC)c(cc1c1cc(=O)c2c(o1)cc(c(c2O)OC)O)OC COcccOC))ccc6ccc=O)cco6)cccc6O))OC)))O))))))))))OC InChI=1S/C19H18O8/c1-23-12-8-15(25-3)14(24-2)5-9(12)13-6-10(20)17-16(27-13)7-11(21)19(26-4)18(17)22/h5-8,21-22H,1-4H3 WGBYXADIGKYTAA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID006528 CID_177581154 Chukrasin a Chukrasin A|chukrasin a CID_177581154 COC(=O)C([C@H]1[C@@]2(C)C[C@@]34[C@]1(C)[C@@]15O[C@](O4)(O[C@@]5([C@@H]([C@]3([C@H]2OC(=O)C)O)OC(=O)C)[C@H]2[C@]([C@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)(C)[C@@H](OC(=O)/C/2=C(/C(C)C)\O)c1cocc1)C)O COC=O)C[C@H][C@@]C)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))O))OC=O)C))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))\O)))))ccocc5))))))))))C)))))))))O InChI=1S/C45H58O19/c1-18(2)25(48)24-27-39(10,29(59-34(24)52)23-14-15-56-16-23)30(60-32(50)19(3)4)31(61-33(51)20(5)6)45-40(11)28(26(49)35(53)55-13)38(9)17-42(40)43(54,36(38)57-21(7)46)37(58-22(8)47)44(27,45)63-41(12,62-42)64-45/h14-16,18-20,26-31,36-37,48-49,54H,17H2,1-13H3/b25-24-/t26?,27-,28+,29+,30+,31-,36+,37-,38?,39-,40-,41-,42-,43+,44-,45+/m1/s1 MBFYUIJSRLVHOM-QUPWLSPYSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74 CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 COC(C)=O;C[C@]1(OC)OCCO1;CC(=O)OC;CO;C/C(O)=C(\C)C(=O)OC;coc IMPPAT3_PHYID006529 CID_177536184 Chukrasin c Chukrasin C|chukrasin c CID_177536184 COC(=O)C[C@H]1[C@@]2(C)C[C@@]34[C@]1(C)[C@@]15O[C@](O4)(O[C@@]5([C@@H]([C@]3([C@H]2OC(=O)C)O)OC(=O)C)[C@H]2[C@]([C@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)(C)[C@@H](OC(=O)/C/2=C(/C(C)C)\O)c1cocc1)C COC=O)C[C@H][C@@]C)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))O))OC=O)C))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))\O)))))ccocc5))))))))))C InChI=1S/C45H58O18/c1-19(2)28(49)27-29-39(10,30(58-35(27)52)24-14-15-55-17-24)31(59-33(50)20(3)4)32(60-34(51)21(5)6)45-40(11)25(16-26(48)54-13)38(9)18-42(40)43(53,36(38)56-22(7)46)37(57-23(8)47)44(29,45)62-41(12,61-42)63-45/h14-15,17,19-21,25,29-32,36-37,49,53H,16,18H2,1-13H3/b28-27-/t25-,29+,30-,31-,32+,36-,37+,38?,39+,40+,41+,42+,43-,44+,45-/m0/s1 JYAUQCBUWOJMIA-QYESVJILSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74 CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 COC(C)=O;C[C@]1(OC)OCCO1;CC(=O)OC;CO;C/C(O)=C(\C)C(=O)OC;coc IMPPAT3_PHYID006530 CID_101593086 Chukrasin E chukrasin e CID_101593086 COC(=O)C[C@H]1[C@@]2(C)C[C@@]34[C@]1(C)[C@@]15O[C@](O4)(O[C@@]5([C@@H]([C@]3([C@H]2OC(=O)C)OC(=O)C)OC(=O)C(C)C)[C@H]2[C@]([C@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)(C)[C@@H](OC(=O)/C/2=C(/C(C)C)\O)c1cocc1)C COC=O)C[C@H][C@@]C)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))OC=O)C))))OC=O)CC)C)))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))\O)))))ccocc5))))))))))C InChI=1S/C49H64O19/c1-21(2)31(53)30-32-43(12,33(61-39(30)57)27-16-17-59-19-27)34(62-36(54)22(3)4)35(63-37(55)23(5)6)49-44(13)28(18-29(52)58-15)42(11)20-46(44)48(65-26(10)51,40(42)60-25(9)50)41(64-38(56)24(7)8)47(32,49)67-45(14,66-46)68-49/h16-17,19,21-24,28,32-35,40-41,53H,18,20H2,1-15H3/b31-30-/t28-,32+,33-,34-,35+,40-,41-,42?,43+,44+,45+,46+,47+,48-,49-/m0/s1 NGZDHNRVNZXAGW-VTBMIBBOSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74 CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 COC(C)=O;C[C@]1(OC)OCCO1;CC(=O)OC;C/C(O)=C(\C)C(=O)OC;coc IMPPAT3_PHYID006531 CID_432149 Phragmalin 3,30-diisobutyrate phragmalin-3,30-diisobutyrate CID_432149 COC(=O)CC1C2(C)C34CCC5(C(C64OC(O3)(OC32CC1(C)C(C3(C6OC(=O)C(C)C)O)OC(=O)C(C)C)C)CC(=O)OC5c1ccoc1)C COC=O)CCCC)CCCCCC6OCO9)OC%11CC%14C)CC5C%10OC=O)CC)C)))))O))OC=O)CC)C)))))))))C))))CC=O)OC6cccoc5))))))))))C InChI=1S/C37H48O13/c1-18(2)26(40)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5)22(15-24(39)45-25(30)20-10-13-44-16-20)37(34,50-33(8,48-34)49-35)29(36(28,35)42)47-27(41)19(3)4/h10,13,16,18-19,21-22,25,28-29,42H,11-12,14-15,17H2,1-9H3 MBTCJFPZNOOGKO-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 COC(C)=O;COC(=O)C;COC1(C)OCCO1;coc;CO IMPPAT3_PHYID006532 CID_10882 Ethyl valerate ethyl valerate|ethyl pentanoate|ethyl n-valerate CID_10882 CHEMBL47483 CHEBI:89771 ZINC000001648285 95R258T4P6 SCHEMBL127083 MolPort-001-783-807 CCCCC(=O)OCC CCCCC=O)OCC InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 ICMAFTSLXCXHRK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006533 CID_6428416 Eremophyllene eremophyllene CID_6428416 CC(=C)C1CCC2C(C1)(C)C(=CCC2)C CC=C)CCCCCC6)C)C=CCC6)))C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h6,13-14H,1,5,7-10H2,2-4H3 ZZPSOALECBMAMW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID006534 CID_5646 Usnic acid usnic acid|Usnic acid|usnic acidd- CID_5646 CHEMBL1375951 CHEBI:2264 SCHEMBL177774 MolPort-001-832-622 CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O CC=O)CC=O)C=CCC6=O))C)ccO)cC)ccc6O9))C=O)C)))O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 CUCUKLJLRRAKFN-UHFFFAOYSA-N CC1CC(C)C2C(C1)CC1CCCCC12 OC1CC(O)C2C(C1)OC1CCCCC12 O=C1C=C2Oc3ccccc3C2C(=O)C1 CC(C)=O;cOC(=CC(=O)C)C;CC(=O)C;cO;cC(C)=O IMPPAT3_PHYID006535 CID_432148 Phragmalin 3-isobutyrate 30-propionate 3-isobutyrate-30-propionates of phragmalin|3-isobutyrate-30-propionates of phragmalin CID_432148 CCC(=O)OC1C23OC4(OC2(CCC2(C3CC(=O)OC2c2ccoc2)C)C2(C3(C1(O)C(OC(=O)C(C)C)C(C3)(C2CC(=O)OC)C)O4)C)C CCC=O)OCCOCOC5CCCC9CC=O)OC6cccoc5))))))))))C))))CCC9O)COC=O)CC)C))))CC5)C6CC=O)OC)))))C))))O6))C))))C InChI=1S/C36H46O13/c1-9-22(37)45-28-35(41)27(46-26(40)18(2)3)30(5)17-34(35)31(6,20(30)14-23(38)42-8)33-12-11-29(4)21(36(28,33)49-32(7,47-33)48-34)15-24(39)44-25(29)19-10-13-43-16-19/h10,13,16,18,20-21,25,27-28,41H,9,11-12,14-15,17H2,1-8H3 KCUHVQNGKXNNCX-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 COC(C)=O;COC1(C)OCCO1;COC(=O)C;coc;CO IMPPAT3_PHYID006536 CID_21596358 Cedrelone cedrelone|cedrelone CID_21596358 CHEMBL2269927 ZINC000019795890 SCHEMBL887112 MolPort-003-804-142 OC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C[C@H]([C@@]3(CC2)C)c1ccoc1 OC=CCC)C)C=O)C=C[C@]6C)[C@@H][C@]C%10=O))C)[C@@]O[C@@H]3C[C@H][C@@]6CC%10))C))cccoc5 InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1 OQMUOVSEPOBWMK-BWLMZZBKSA-N CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC3CC321 OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)CC3OC321 O=C1C=CC2C(=CC(=O)C3C2CCC2C(c4ccoc4)CC4OC423)C1 CC(=C(O)C(=O)C)C;CC(=O)C=CC;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID006537 CID_442410 Garbanzol garbanzol|Garbanzol CID_442410 CHEMBL254051 CHEBI:27587 ZINC000004098319 MolPort-039-142-001 Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1 VRTGGIJPIYOHGT-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID006538 CID_5281812 Texasin formonetin|Formonetin CID_5281812 CHEMBL239028 CHEBI:9507 ZINC000006484559 SCHEMBL4728656 COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O COcccccc6))ccoccc6=O))cccc6)O))O InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3 GCWOYVFHJDNKIN-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID006539 CID_45934202 Sodium pangamate pangamic acid CID_45934202 7M7487Z3L6 O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Na+] O[C@@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))COC=O)CNC)C.[Na+] InChI=1S/C10H19NO8.Na/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5-,7-,8+,9-;/m1./s1 MKVDFFROCUECAJ-CKDSBIORSA-M CO;CC(=O)[O-];COC(C)=O;CN(C)C;[Na+] IMPPAT3_PHYID006540 CHEMSPIDER_4474760 Biochanin-7-glucoside biochanin-7-glucoside|biochanin-7-glucoside OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OCC(C3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)OCCC6=O))cccccc6))OC)))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,13,16,19-24,26-28H,8-9H2,1H3/t13?,16-,19-,20-,21-,22-/m1/s1 LDIPBJAHMYDBEB-GJPWLPLPSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=C1c2ccc(OC3CCCCO3)cc2OCC1c1ccccc1 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID006541 CID_10142653 Ciceritol ciceritol|pinitol digalactoside-ciceritol|ciceritol CID_10142653 ZINC000095618264 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]3O)OC)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 ATDWJHOSZLOQDJ-LMKXGGCJSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 CO;CO[C@H](C)OC;COC IMPPAT3_PHYID006542 CID_442813 Ononin ononin|formononetin 7-o-glucoside CID_442813 CHEMBL465980 CHEBI:7775 ZINC000001081322 Z0Z637970U SCHEMBL240476 MolPort-001-740-570 OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 MGJLSBDCWOSMHL-MIUGBVLSSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC IMPPAT3_PHYID006543 CID_46881084 Cicerin cicerin|cicerin CID_46881084 CHEMBL1088034 CHEBI:174460 COc1cc2OCOc2cc1C1COc2c(C1=O)c(O)cc(c2)O COcccOCOc5cc9CCOccC6=O))cO)ccc6)O InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3 MNXNLFUKHPLPES-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccc2c(c1)OCO2 cOC;c1cOCO1;cC(=O)C;cO IMPPAT3_PHYID006544 CID_5319565 9-O-Methylcoumestrol 12-o-methylcoumestrol|4'-methoxycoumestrol|4'-o-methylcoumestrol|9-o-methylcoumestrol|12-O-methylcoumestrol CID_5319565 CHEBI:174679 ZINC000002556384 QE7972P9NE SCHEMBL4778019 COc1ccc2c(c1)oc1c2c(=O)oc2c1ccc(c2)O COcccccc6)occ5c=O)occ6cccc6)O InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3 HHEZPZWGHDOWCQ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;coc;c=O;cO IMPPAT3_PHYID006545 CID_5319322 Medicagol medicagol|Medicagol CID_5319322 CHEMBL99941 CHEBI:166608 ZINC000002561256 5OBT39CCC9 SCHEMBL74591 Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OCO1 Occcccc6)oc=O)cc6occ5cccc6)OCO5 InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2 URMVEUAWRUQHON-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4 cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID006546 CID_13893946 Dammaradienol dammaradienol|dammaradienol CID_13893946 CHEMBL516097 CHEBI:175453 ZINC000005854141 5F4WK8ZA3O CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C CC=CCCC=C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,26+,28+,29-,30-/m1/s1 WZAMDSBJONFHAO-WJQSYXMBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID006547 CID_15250873 24-Methylenedammarenol 24-methylenedammarenol CID_15250873 ZINC000096014959 C=C(C(C)C)CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C C=CCC)C))CCC=C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h20,23-27,32H,3-4,10-19H2,1-2,5-9H3/t23-,24-,25+,26-,27+,29+,30-,31-/m1/s1 RBDGMBLJLFFILO-HVCSHQRCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID006548 CID_129638844 Ergostenone ergostenone CID_129638844 C[C@@H](C(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C)C(=C)C C[C@@H]C=O)C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C))))C=C)C InChI=1S/C28H46O/c1-18(2)20(4)26(29)17-19(3)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h19-25H,1,7-17H2,2-6H3/t19-,20-,21?,22+,23-,24+,25+,27+,28-/m1/s1 MQXIKUBRSBCBNM-DOBIJRDTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=C(C)C;CC(C)=O IMPPAT3_PHYID006549 CID_91697635 Stigmasta-4,22-diene stigmasta-4,22-diene CID_91697635 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CCCC[C@]%106C))))))))))))))))))C InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h10-12,20-22,24-27H,7-9,13-19H2,1-6H3/b12-11+/t21-,22+,24+,25-,26+,27+,28+,29-/m1/s1 JOIVJWFMPCQAAN-UQFDYFNRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCC3C4CCCC4CCC3C2CCC1 CC=C(C)C;C/C=C/C IMPPAT3_PHYID006550 CID_5320693 Pratol 7-hydroxy-4'-methoxyflavone|7-hydroxy-4'-methoxyflavone CID_5320693 CHEMBL16751 ZINC000005733557 KU5R959MO7 SCHEMBL534596 MolPort-002-903-705 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O COcccccc6))ccc=O)cco6)cccc6))O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 SQVXWIUVAILQRH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;cOC;c=O;coc IMPPAT3_PHYID006551 CID_24495 Calcium phytate phytins CID_24495 SCHEMBL5907443 [O-]P(=O)(OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] [O-]P=O)OCCOP=O)[O-])[O-])))COP=O)[O-])[O-])))CCC6OP=O)[O-])[O-]))))OP=O)[O-])[O-]))))OP=O)[O-])[O-]))))))))[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12 WPEXVRDUEAJUGY-UHFFFAOYSA-B C1CCCCC1 C1CCCCC1 C1CCCCC1 COP(=O)([O-])[O-];[Ca+2] IMPPAT3_PHYID006552 CID_101701639 Cichorioside B cichorioside b CID_101701639 ZINC000096017928 OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)C[C@@H]([C@@H]4[C@@H]([C@@H]23)OC(=O)[C@H]4C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 ZEMSXERQBUSFBA-YNZHIRHJSA-N CC1CC2CCCC3C(C)CC(CCC4CCCCC4)C3C2C1 OC1CC2CCCC3C(O)CC(COC4CCCCO4)C3C2O1 O=C1CC2CCC=C3C(=O)C=C(COC4CCCCO4)C3C2O1 CO;CO[C@@H](C)OC;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID006553 CID_101553161 Cichorioside C cichorioside c|cichorioside C CID_101553161 OC[C@H]1O[C@@H](O[C@H]2C/C=C(\C)/C[C@@H]([C@@H]3[C@H](/C=C/2\C)OC(=O)[C@H]3C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C/C=C\C)/C[C@@H][C@@H][C@H]/C=C/%10\C)))OC=O)[C@H]5C))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 JSOWYWSOJSNXRV-GPEWDUERSA-N CC1CC2CCCCCC(CC3CCCCC3)CCC2C1 OC1CC2CCCCCC(OC3CCCCO3)CCC2O1 O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1 CO;CO[C@@H](C)OC;C/C=C(\C)C;C/C(=C\C)C;COC(=O)C IMPPAT3_PHYID006554 CID_5281764 Chicoric acid chicoric acid|chicoric-acid|cichoric-acid|cichoric acid CID_5281764 CHEMBL282731 CHEBI:3594 ZINC000004098726 S4YY3V8YHD SCHEMBL964775 MolPort-006-069-098 O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@H][C@H]C=O)O))OC=O)/C=C/cccccc6)O))O))))))))))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 YDDGKXBLOXEEMN-IABMMNSOSA-N CC(CCCCC(C)CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCOC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OCCOC(=O)C=Cc1ccccc1 c/C=C/C(=O)OC;CC(=O)O;cO IMPPAT3_PHYID006555 CID_102117092 [(3aR,4R,6S,7S,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate elemanolide CID_102117092 ZINC000005179471 C=C[C@]1(C)C[C@@H](OC(=O)C)[C@@H]2[C@@H]([C@H]1C(=C)C)OC(=O)C2=C C=C[C@]C)C[C@@H]OC=O)C)))[C@@H][C@@H][C@H]6C=C)C)))OC=O)C5=C InChI=1S/C17H22O4/c1-7-17(6)8-12(20-11(5)18)13-10(4)16(19)21-15(13)14(17)9(2)3/h7,12-15H,1-2,4,8H2,3,5-6H3/t12-,13-,14-,15+,17-/m1/s1 OTDCMOJEHBGCAO-WVCIDPQESA-N CC1CC2CCCCC2C1C CC1C(O)OC2CCCCC21 C=C1C(=O)OC2CCCCC12 C=CC;CC(=O)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID006556 CID_442266 Lactucine lactucin|Lactucin CID_442266 CHEBI:6358 R6E2918904 SCHEMBL14215975 OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1 VJQAFLAZRVKAKM-VZLIPTOUSA-N CC1CC2C(CCCC3C(C)CCC32)C1C CC1C(O)OC2C1CCCC1C(O)CCC12 C=C1C(=O)OC2C3C=CC(=O)C3=CCCC12 CO;CC1=CC(=O)C(=C(C)C)C1;C=C1CCOC1=O IMPPAT3_PHYID006557 CID_174880 Lactupicrin lactucopicrin|lactupicrin|Lactupicrin CID_174880 CHEBI:90275 ZINC000015110381 SCHEMBL14215977 MolPort-001-740-751 OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))OC=O)Ccccccc6))O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 UMVSOHBRAQTGQI-XGARDCMYSA-N CC(CC1CCCCC1)CC1CCC2C(C)CCC2C2CC(C)C(C)C12 CC1C(O)OC2C3CCC(O)C3CCC(OC(O)CC3CCCCC3)C12 C=C1C(=O)OC2C3C=CC(=O)C3=CCC(OC(=O)Cc3ccccc3)C12 CO;CC1=CC(=O)C(=C(C)C)C1;C=C1CCOC1=O;CC(=O)OC;cO IMPPAT3_PHYID006558 CID_9154 Fluoranthene fluoranthene|floranthene CID_9154 CHEMBL355014 CHEBI:33083 ZINC000008585874 360UOL779Z SCHEMBL27152 MolPort-028-746-821 c1ccc2-c3c4c(-c2c1)cccc4ccc3 cccc-ccc-c5c9))cccc6ccc%10 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3CCCC2C31 C1CCC2C(C1)C1CCCC3CCCC2C31 c1ccc2c(c1)-c1cccc3cccc-2c13 IMPPAT3_PHYID006559 CID_442196 8-Deoxylactucin 8-deoxylactucin|8-Deoxylactucin CID_442196 CHEMBL365239 CHEBI:2313 ZINC000006654972 SCHEMBL14215979 MolPort-038-386-482 OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C OCC=CC=O)C=CC)CC[C@@H][C@@H][C@@H]%107)OC=O)C5=C InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1 NIYXMGSLECQTQT-BPNCWPANSA-N CC1CC2C(CCCC3C(C)CCC32)C1C CC1C(O)OC2C1CCCC1C(O)CCC12 C=C1C(=O)OC2C3C=CC(=O)C3=CCCC12 CO;CC1=CC(=O)C(=C(C)C)C1;C=C1CCOC1=O IMPPAT3_PHYID006560 CID_14565842 11beta,13-Dihydrolactucopicrin 11(s),13-dihydrolactucopicrin|11,13-dihydrolactucopicrin CID_14565842 CHEBI:90283 ZINC000238742945 OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))OC=O)Ccccccc6))O InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 ICJJPTZLMALYBH-ZUQDHHQASA-N CC(CC1CCCCC1)CC1CCC2C(C)CCC2C2CC(C)CC12 OC(CC1CCCCC1)OC1CCC2C(O)CCC2C2OC(O)CC12 O=C(Cc1ccccc1)OC1CC=C2C(=O)C=CC2C2OC(=O)CC12 CO;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C;CC(=O)OC;cO IMPPAT3_PHYID006561 CID_6441280 trans-5-O-(4-coumaroyl)-D-quinic acid 3-o-p-coumaroyl-quinic-acid CID_6441280 CHEMBL284243 CHEBI:15937 ZINC000003804525 4C4BU5688G SCHEMBL10307372 MolPort-001-740-213 O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O O=CO[C@@H]C[C@@]O)C[C@H][C@H]6O))O)))C=O)O))))))/C=C/cccccc6))O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1 BMRSEYFENKXDIS-OTCYKTEZSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID006562 CID_9799386 3-O-Feruloylquinic acid 3-o-feruloyl-quinic-acid CID_9799386 CHEMBL3526659 CHEBI:86388 ZINC000003804531 SCHEMBL10307370 MolPort-001-740-183 COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O COccc/C=C/C=O)O[C@@H]C[C@@]O)C[C@H][C@H]6O))O)))C=O)O)))))))))ccc6O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1 RAGZUCNPTLULOL-KJJWLSQTSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 cOC;c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID006563 CID_9970764 11beta,13-Dihydrolactucin 11(s),13-dihydrolactucin|11beta13-dihydrolactucin|11,13-dihydrolactucin CID_9970764 CHEBI:90267 ZINC000034057461 SCHEMBL14215974 OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))O InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1 ZHZZKRDEPZMPLJ-WLVQVHLUSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 CO;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID006564 CID_136607 1-Methyladamantane 1-methyladamantane CID_136607 CHEBI:39004 ZINC000053943972 SCHEMBL3361 MolPort-006-328-634 CC12CC3CC(C2)CC(C1)C3 CCCCCCC6)CCC8)C6 InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3 UZUCFTVAWGRMTQ-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID006565 CID_13552505 [3.3.3]Propellane [3.3.3] propellane|[3.3.3]propellane CID_13552505 C1CC23C(C1)(CCC3)CCC2 CCCCC5)CCC5)))CCC5 InChI=1S/C11H18/c1-4-10-6-2-7-11(10,5-1)9-3-8-10/h1-9H2 IIQBIJUPWSIKEO-UHFFFAOYSA-N C1CC23CCCC2(C1)CCC3 C1CC23CCCC2(C1)CCC3 C1CC23CCCC2(C1)CCC3 IMPPAT3_PHYID006566 CID_44577475 methyl 2-[(1R,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate 17-epi-methyl-6-hydroxyangolensate CID_44577475 CHEMBL513679 COC(=O)C([C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@@]13C(=C)[C@@H]2CC[C@@]3(C)[C@H](OC(=O)C1)c1cocc1)O COC=O)C[C@@H][C@]C)[C@H]CC=O)C6C)C))))O[C@]C=C)[C@@H]6CC[C@@]6C)[C@H]OC=O)C%10)))ccocc5))))))))))))))))O InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20?,21-,22+,25-,26-,27+/m0/s1 GOYZKWCPWBKPIG-OSEAVKMZSA-N CC1CCC2C(C1)CC13CC(C)CC(C4CCCC4)C1CCC2C3C CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CC(O)CCC12 C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CC(=O)CCC12 COC(C)=O;CO;CC(=O)C;COC;C=C(C)C;CC(=O)OC;coc IMPPAT3_PHYID006567 CID_10038861 1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one 3344-tetrahydroxychalcone CID_10038861 CHEMBL225618 ZINC000013541162 SCHEMBL109015 O=C(c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=Ccccccc6)O))O)))))/C=C/cccccc6)O))O InChI=1S/C15H12O5/c16-11(10-3-6-13(18)15(20)8-10)4-1-9-2-5-12(17)14(19)7-9/h1-8,17-20H/b4-1+ DOWSJIIZLUFMFM-DAFODLJHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 c/C=C/C(c)=O;cO IMPPAT3_PHYID006568 CID_11972332 Delphinidin 3-(6''-malonylglucoside) 5-glucoside delphinidin 3-o-6-o-malonyl-beta-d-glucoside-5-o-beta-d-glucoside CID_11972332 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 KKMPMQKPBOCHRG-YEQKKNNOSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;COC(C)=O;CC(=O)O;c[o+]c IMPPAT3_PHYID006569 CID_11972331 Delphinidin 3,5-bis(6-O-malonylglucoside) delphinidin 35-di-o-6-o-malonyl-beta-d-glucoside CID_11972331 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18-,19-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 YUUVWWMPUDXXPV-QVSLJVSESA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;CO;c[o+]c IMPPAT3_PHYID006570 CID_636954 Magnolialide magnolialide|Magnolialide CID_636954 CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]2([C@@H](CC1)O)C CC=C[C@H]OC=O)C=C)[C@@H]5CC[C@]9[C@@H]CC%13))O))C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11+,13-,15-/m0/s1 STUGAIDUQVESQE-WJNVRWDZSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C3=CCCCC3CCC12 CC(=C(C)C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID006571 CID_76935 Methyl alpha-D-galactopyranoside methyl-alpha-d-galactopyranoside CID_76935 CHEMBL467773 CHEBI:55507 ZINC000004262102 SCHEMBL505008 MolPort-003-938-543 CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 HOVAGTYPODGVJG-PZRMXXKTSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@H](C)OC;CO IMPPAT3_PHYID006572 CID_13093777 luteolin 7-O-beta-d-glucopyranoside luteolin 7-o-beta-d-glucopyranoside|luteolin-7-o-β-d-glucopyranoside|luteolin 7-o-beta-d-glucoside CID_13093777 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19-,20-,21-/m1/s1 PEFNSGRTCBGNAN-RSRIQPTJSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID006573 CID_129667515 Dicaffeyltartaric acid dicaffeyltartaric acid CID_129667515 OC(=O)C(C(C(=O)O)(C/C=C/c1ccc(c(c1)O)O)O)(C/C=C/c1ccc(c(c1)O)O)O OC=O)CCC=O)O))C/C=C/cccccc6)O))O))))))))O))C/C=C/cccccc6)O))O))))))))O InChI=1S/C22H22O10/c23-15-7-5-13(11-17(15)25)3-1-9-21(31,19(27)28)22(32,20(29)30)10-2-4-14-6-8-16(24)18(26)12-14/h1-8,11-12,23-26,31-32H,9-10H2,(H,27,28)(H,29,30)/b3-1+,4-2+ PWORHPPYXQRUEI-ZPUQHVIOSA-N C(CCCCC1CCCCC1)CCCC1CCCCC1 C(CCCCC1CCCCC1)CCCC1CCCCC1 C(=Cc1ccccc1)CCCCC=Cc1ccccc1 CC(=O)O;c/C=C/C;cO;CO IMPPAT3_PHYID006574 CID_101683332 (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione crepidiaside b CID_101683332 ZINC000096014906 OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)CC[C@@H]4[C@@H]([C@@H]23)OC(=O)[C@H]4C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC=O)C=CC)CC[C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1 BUHZTPLXMFRPCK-CKCUUXPSSA-N CC1CC2CCCC3C(C)CC(CCC4CCCCC4)C3C2C1 OC1CC2CCCC3C(O)CC(COC4CCCCO4)C3C2O1 O=C1CC2CCC=C3C(=O)C=C(COC4CCCCO4)C3C2O1 CO;CO[C@@H](C)OC;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID006575 CID_101702520 Sonchuside A sonchusides a CID_101702520 OC[C@H]1O[C@@H](O[C@H]2C/C=C(\C)/CC[C@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C/C=C\C)/CC[C@H][C@@H]/C=C/%10\C)))OC=O)[C@H]5C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13+,14-,15+,16+,17+,18-,19+,21+/m0/s1 OWPORVMZZJAHEF-BJCRYQPISA-N CC1CC2CCCCCC(CC3CCCCC3)CCC2C1 OC1CC2CCCCCC(OC3CCCCO3)CCC2O1 O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1 CO;CO[C@@H](C)OC;C/C=C(\C)C;C/C(=C\C)C;COC(=O)C IMPPAT3_PHYID006576 CID_5281780 3,4-Dicaffeoylquinic acid 3,4-dicaffeoyl quinic acid|3,4-dicaffeoyl-quinic-acid|3,4-di-O-caffeoyl quinic acid|3,4-di-o-caffeoyl quinic acid|3,4-dicaffeoyl quinic acid CID_5281780 CHEMBL249448 CHEBI:5995 ZINC000004098735 45777W94HK SCHEMBL18317178 MolPort-001-740-224 O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@H]O)C[C@@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O)))))))/C=C/cccccc6)O))O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 UFCLZKMFXSILNL-PSEXTPKNSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 c/C=C/C(=O)OC;CO;cO;CC(=O)O IMPPAT3_PHYID006577 CID_13887346 4,5-Dicaffeoyl quinic acid 4,5-dicaffeoyl quinic acid|4,5-dicaffeoyl-quinic-acid|4,5-dicaffeoyl quinic acid CID_13887346 CHEMBL453276 ZINC000038194827 O=C(O[C@H]1[C@@H](O)C[C@](C[C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@H][C@@H]O)C[C@]C[C@@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O)))))))/C=C/cccccc6)O))O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1 UFCLZKMFXSILNL-ZSGFIFMUSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 c/C=C/C(=O)OC;CO;cO;CC(=O)O IMPPAT3_PHYID006578 CID_183102 3,6,9-Trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione cichoralexin CID_183102 C[C@@H]1C(=O)OC2[C@H]1CCC(C1C2C(=CC1=O)C)C C[C@@H]C=O)OC[C@H]5CCCCC7C=CC5=O)))C))))C InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7?,9-,10-,12?,13?,14?/m0/s1 FJKWKEZAHVWIOR-DLQYATBFSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCCC3C(=O)C=CC3C2O1 COC(=O)C;CC1=CC(=O)CC1 IMPPAT3_PHYID006579 CID_25265910 Cicutoxin cicutoxin CID_25265910 CHEMBL140367 CHEBI:3695 ZINC000001531097 6F9YP2TYQ0 SCHEMBL166719 CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O CCC[C@H]/C=C/C=C/C=C/C#CC#CCCCO))))))))))))))O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 FQVNSJQTSOVRKZ-JNRDBWBESA-N CC#CC#C/C=C/C=C/C=C/C;CO IMPPAT3_PHYID006580 CID_44138996 Oenanthotoxin oenanthotoxin CID_44138996 CHEMBL550225 CHEBI:144406 4GD5A2RG2N SCHEMBL1170273 CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O CCC[C@H]CC/C=C/C=C/C#CC#C/C=C/CO))))))))))))))O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 UPXPHJXYZGEBCW-SRFVWEJJSA-N C/C=C/C#CC#C/C=C/C=C/C;CO IMPPAT3_PHYID006581 CID_441074 Quinidine quinidine|Quinidine CID_441074 CHEMBL1294 CHEBI:28593 ZINC000003831405 ITX08688JL SCHEMBL17537608 MolPort-003-804-058 C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O C=C[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6ccOC))cc6))))))))))O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 LOUPRKONTZGTKE-LHHVKLHASA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 C=CC;CN(C)C;cnc;cOC;CO IMPPAT3_PHYID006582 CID_129627810 (R)-[(4S)-5-methyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol cinchonidin CID_129627810 CC1CN2CC[C@H]1CC2[C@@H](c1ccnc2c1cccc2)O CCCNCC[C@H]6CC6[C@@H]cccncc6cccc6))))))))))O InChI=1S/C18H22N2O/c1-12-11-20-9-7-13(12)10-17(20)18(21)15-6-8-19-16-5-3-2-4-14(15)16/h2-6,8,12-13,17-18,21H,7,9-11H2,1H3/t12?,13-,17?,18+/m0/s1 ZOZLJWFJLBUKKL-DCMVPRFGSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 CN(C)C;CO;cnc IMPPAT3_PHYID006583 CID_11409156 Cincholic acid cincholic acid CID_11409156 ZINC000028538970 OC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))CCCC6))C)C))))C=O)O InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1 NGAUATZUWHZXEK-NLCQKWKWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID006584 CID_165871 (2R,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine 3-beta,17-beta-cinchophylline|cinchophyllamine|3-alpha,17-beta-cinchophylline|3α, 17β-cinchophylline|3α, 17β-cinchophylline|cinchophylline CID_165871 COc1ccc2c(c1)c1CCN[C@@H](c1[nH]2)C[C@@H]1C[C@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cc(cc2)OC COcccccc6)cCCN[C@@H]c6[nH]9))C[C@@H]C[C@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6))OC InChI=1S/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3/t18-,19+,28+,29+/m0/s1 MKRBLBZRPCFROB-IUSJDPGBSA-N C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 cOC;CNC;c[nH]c;CN(C)C;C=CC IMPPAT3_PHYID006585 CID_10448938 Epiquinine 9-epiquinine|epiquinine|Epiquinine CID_10448938 CHEBI:94816 ZINC000003831403 4M9989F55E SCHEMBL454393 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)O C=C[C@H]CNCC[C@H]6C[C@H]6[C@H]cccncc6ccOC))cc6))))))))))O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m0/s1 LOUPRKONTZGTKE-FEBSWUBLSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 C=CC;CN(C)C;cnc;cOC;CO IMPPAT3_PHYID006586 CID_163193999 isocinchophyllamine isocinchophyllamine|isocinchophyllamine|isocinchophyllamine CID_163193999 COc1ccc2c(c1)c1CCN[C@H](c1[nH]2)C[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cc(cc2)OC COcccccc6)cCCN[C@H]c6[nH]9))C[C@H]C[C@@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6))OC InChI=1S/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3/t18-,19-,28-,29-/m0/s1 MKRBLBZRPCFROB-XXJUHFFNSA-N C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 cOC;CNC;c[nH]c;CN(C)C;C=CC IMPPAT3_PHYID006587 CID_11411086 Quinovin quinovin|Quinovin CID_11411086 ZINC000067902644 5655DJH94B MolPort-035-706-439 C[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O C[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O)))))C=O)O)))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1 PUOQHFWXBKTHST-DLCGLXBKSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CC(=O)O;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID006588 CID_90454 Cinchonine cinchonine|Cinchonine|cinchonin|cinchonine CID_90454 CHEMBL588619 CHEBI:27509 ZINC000003881680 V43X79NZCD SCHEMBL158394 MolPort-001-742-609 C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O C=C[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6cccc6))))))))))O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 KMPWYEUPVWOPIM-QAMTZSDWSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 C=CC;CN(C)C;cnc;CO IMPPAT3_PHYID006589 CID_157080 Quinamine quinamine CID_157080 SCHEMBL2496398 MolPort-002-800-423 C=CC1CN2CCC1CC2C12OCCC2(O)c2c(N1)cccc2 C=CCCNCCC6CC6COCCC5O)ccN8)cccc6 InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2 ALNKTVLUDWIWIH-UHFFFAOYSA-N C1CCC2C(C1)CC1(C3CC4CCC3CC4)CCCC21 C1CCC2C(C1)NC1(C3CC4CCN3CC4)OCCC21 c1ccc2c(c1)NC1(C3CC4CCN3CC4)OCCC21 C=CC;CN(C)C;cNC(C)(C)OC;CO IMPPAT3_PHYID006590 CID_84497 Quinidinone quininone|Quininone|quinidinone CID_84497 CHEMBL2262642 ZINC000003875576 C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2 C=C[C@H]CNCC[C@H]6C[C@@H]6C=O)cccncc6ccOC))cc6 InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1 SRFCUPVBYYAMIL-CKFHNAJUSA-N CC(C1CC2CCC1CC2)C1CCCC2CCCCC21 OC(C1CCNC2CCCCC21)C1CC2CCN1CC2 O=C(c1ccnc2ccccc12)C1CC2CCN1CC2 C=CC;CN(C)C;cC(C)=O;cnc;cOC IMPPAT3_PHYID006591 CID_101744 Cinchonidine cinchonidine|cinchonidine CID_101744 CHEMBL533841 CHEBI:3703 ZINC000000155697 1U622LRA8Z SCHEMBL159532 MolPort-003-665-608 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O C=C[C@H]CNCC[C@H]6C[C@H]6[C@@H]cccncc6cccc6))))))))))O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 KMPWYEUPVWOPIM-KODHJQJWSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 C=CC;CN(C)C;cnc;CO IMPPAT3_PHYID006592 CID_76326662 3alpha-17alpha-Cinchophylline 3α, 17α-cinchophylline CID_76326662 CHEMBL2262844 ZINC000098082791 C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2c(OC)ccc1)[nH]c1c3cccc1 C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cOC))ccc6)))))))))))))))))[nH]cc5cccc6 InChI=1S/C30H34N4O/c1-3-18-17-34-14-12-21-20-7-4-5-8-23(20)32-30(21)26(34)16-19(18)15-25-29-22(11-13-31-25)28-24(33-29)9-6-10-27(28)35-2/h3-10,18-19,25-26,31-33H,1,11-17H2,2H3/t18-,19-,25+,26-/m0/s1 ZOSNISAWXLHCSM-CBJYTOFKSA-N C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 C=CC;CN(C)C;CNC;c[nH]c;cOC IMPPAT3_PHYID006593 CID_91503 Hydroquinidine hydroquinidine|dihydroquinine|dihydroquinidine CID_91503 CHEMBL531472 ZINC000003977899 8P68XPY4HG SCHEMBL308961 MolPort-001-742-601 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O CC[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6ccOC))cc6))))))))))O InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 LJOQGZACKSYWCH-LHHVKLHASA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 cOC;CN(C)C;cnc;CO IMPPAT3_PHYID006594 CID_14659188 Guettardine guettardine CID_14659188 ZINC000034338056 OCC[C@H]1C[C@H](N(C[C@@H]1CC)C)c1[nH]c2c(c1CCO)cccc2 OCC[C@H]C[C@H]NC[C@@H]6CC))))C))c[nH]ccc5CCO))))cccc6 InChI=1S/C20H30N2O2/c1-3-14-13-22(2)19(12-15(14)8-10-23)20-17(9-11-24)16-6-4-5-7-18(16)21-20/h4-7,14-15,19,21,23-24H,3,8-13H2,1-2H3/t14-,15-,19-/m0/s1 HZMFGUSSYMUJTR-DOXZYTNZSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3N2)NC1 c1ccc2[nH]c(C3CCCCN3)cc2c1 CO;c[nH]c;CN(C)C IMPPAT3_PHYID006595 CID_76319464 Conquinamine conquinamine CID_76319464 CHEMBL2262629 ZINC000103293168 38T72MD4BR C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@]12OCC[C@@]2(O)c2c(N1)cccc2 C=C[C@H]CNCC[C@H]6C[C@@H]6[C@]OCC[C@@]5O)ccN8)cccc6 InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17+,18+,19-/m0/s1 ALNKTVLUDWIWIH-JCTKKGROSA-N C1CCC2C(C1)CC1(C3CC4CCC3CC4)CCCC21 C1CCC2C(C1)NC1(C3CC4CCN3CC4)OCCC21 c1ccc2c(c1)NC1(C3CC4CCN3CC4)OCCC21 C=CC;CN(C)C;cN[C@](C)(C)OC;CO IMPPAT3_PHYID006596 CID_25102 Norsolorinic acid norsolorinic acid CID_25102 CHEBI:71356 ZINC000004984483 Q1W7A6D0J6 CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O CCCCCC=O)ccO)cccc6O))C=O)ccC6=O))cccc6O)))O InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3 XIJDBHLQUYAZJI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(C)=O;cO;cC(=O)c IMPPAT3_PHYID006597 CID_120678 Quinovic acid chinovic acid|quinovaic acid|quinovic acid|Quinovaic acid|Quinovic acid CID_120678 CHEMBL4463264 ZINC000038661069 9JP167T0ZN SCHEMBL547774 MolPort-035-706-448 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1 OJUYFGQEMPENCE-DPKHZRJYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID006598 CID_10469865 Cinchonicinol cinchonicinol CID_10469865 ZINC000014684830 SCHEMBL11289121 C=C[C@H]1CNCC[C@H]1CC[C@@H](c1ccnc2c1cccc2)O C=C[C@H]CNCC[C@H]6CC[C@@H]cccncc6cccc6))))))))))O InChI=1S/C19H24N2O/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,19-20,22H,1,7-9,11,13H2/t14-,15+,19-/m0/s1 IIBQKFKYTJHZOZ-KHYOSLBOSA-N C1CCC(CCCC2CCCC3CCCCC32)CC1 C(CC1CCNCC1)CC1CCNC2CCCCC12 c1ccc2c(CCCC3CCNCC3)ccnc2c1 C=CC;CNC;cnc;CO IMPPAT3_PHYID006599 CID_10358166 Cinchonaminone cinchonaminone CID_10358166 ZINC000013397009 OCCc1c([nH]c2c1cccc2)C(=O)C[C@@H]1CCNC[C@@H]1C=C OCCcc[nH]cc5cccc6)))))))C=O)C[C@@H]CCNC[C@@H]6C=C InChI=1S/C19H24N2O2/c1-2-13-12-20-9-7-14(13)11-18(23)19-16(8-10-22)15-5-3-4-6-17(15)21-19/h2-6,13-14,20-22H,1,7-12H2/t13-,14-/m0/s1 DPFKPQCJYMDGGR-KBPBESRZSA-N CC(CC1CCCCC1)C1CC2CCCCC2C1 OC(CC1CCNCC1)C1CC2CCCCC2N1 O=C(CC1CCNCC1)c1cc2ccccc2[nH]1 CO;c[nH]c;cC(C)=O;CNC;C=CC IMPPAT3_PHYID006600 CID_10456516 Cinchonain-Ib cinchonain ia CID_10456516 CHEMBL401058 ZINC000005838202 SCHEMBL1918126 O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O O=COcccO)ccc6[C@@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))cccccc6)O))O InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 LKCOZWLUAKSRQM-IBUUURQNSA-N CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3)O1 cOC(=O)C;cO;cOC;CO IMPPAT3_PHYID006601 CID_442675 cinchonain Ib cinchonain ib CID_442675 CHEMBL251476 CHEBI:3702 SCHEMBL1769333 O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))cccccc6)O))O InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 LKCOZWLUAKSRQM-UMAWSMADSA-N CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3)O1 cOC(=O)C;cO;cOC;CO IMPPAT3_PHYID006602 CID_21676383 cinchonain Ic cinchonain ic CID_21676383 CHEMBL251633 ZINC000014926821 O=C1C[C@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O O=CC[C@H]cccccc6)O))O)))))ccO6)cC[C@@H]O)[C@H]Oc6cc%10O)))))cccccc6)O))O InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 AKZBEMDOKOHIFM-UMAWSMADSA-N CC1CC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2O1 O=C1CC(c2ccccc2)c2ccc3c(c2O1)CCC(c1ccccc1)O3 cOC(=O)C;cO;CO;cOC IMPPAT3_PHYID006603 CID_21676382 cinchonain Id cinchonain id CID_21676382 CHEMBL399238 ZINC000028972935 O=C1C[C@@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O O=CC[C@@H]cccccc6)O))O)))))ccO6)cC[C@@H]O)[C@H]Oc6cc%10O)))))cccccc6)O))O InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 AKZBEMDOKOHIFM-IBUUURQNSA-N CC1CC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2O1 O=C1CC(c2ccccc2)c2ccc3c(c2O1)CCC(c1ccccc1)O3 cOC(=O)C;cO;CO;cOC IMPPAT3_PHYID006604 CID_11765545 cinchonain IIa cinchonain iia CID_11765545 CHEMBL491581 ZINC000085648724 O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28-,34+,35-,36-,37-/m1/s1 NWZBNZUABGSPSN-WRYDCQAKSA-N CC1CC2CCC3C(C4CCCC5CCC(C6CCCCC6)CC54)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3C(C4CCCC5CCC(C6CCCCC6)OC54)CC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3c2cccc3c2OC(c2ccccc2)CC3)O1 cOC(=O)C;CO;cO;cOC IMPPAT3_PHYID006605 CID_21676385 Cinchonain IIb cinchonain iib CID_21676385 ZINC000164595515 SCHEMBL6356011 O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O O=COcccO)ccc6[C@@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34-,35+,36+,37+/m0/s1 NWZBNZUABGSPSN-FUOMFPIFSA-N CC1CC2CCC3C(C4CCCC5CCC(C6CCCCC6)CC54)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3C(C4CCCC5CCC(C6CCCCC6)OC54)CC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3c2cccc3c2OC(c2ccccc2)CC3)O1 cOC(=O)C;CO;cO;cOC IMPPAT3_PHYID006606 CID_6293 Alizarin alizarin|free alizarin|alizarin CID_6293 CHEMBL55814 CHEBI:16866 ZINC000003860973 60MEW57T9G SCHEMBL18614 MolPort-001-783-920 O=C1c2ccccc2C(=O)c2c1ccc(c2O)O O=Ccccccc6C=O)cc%10cccc6O))O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H RGCKGOZRHPZPFP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID006607 CID_57357909 Cubenene cubenene CID_57357909 C12C3C4C2=C2C1C3=C42 CCCC4=CC6C6=C64 InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H KWFAQPWLROZBAY-UHFFFAOYSA-N C12C3C4C1C1C2C3C41 C12C3C4C1C1C2C3C41 C12=C3C4C1=C1C2C3C14 C12=C3C4C1=C1C2C3C14 IMPPAT3_PHYID006608 CID_521185 4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl-, stereoisomer alpha-caryophyllene alcohol|α-caryophyllene alcohol CID_521185 SCHEMBL1245130 OC1C2(C)CCCC1(C)C1C2CC(C1)(C)C OCCC)CCCC6C)CC7CCC5)C)C InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3 MJYUBUQHKCAJQR-UHFFFAOYSA-N C1CC2CC(C1)C1CCCC21 C1CC2CC(C1)C1CCCC21 C1CC2CC(C1)C1CCCC21 CO IMPPAT3_PHYID006609 CID_22179 Laurolitsine laurolitsine|Norboldine|Laurolitsine|norboldine CID_22179 CHEMBL487388 CHEBI:66557 ZINC000002559362 5MT88IS14F MolPort-016-638-487 COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1O)NCC4 COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14O)))))NCC6 InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 KYVJVURXKAZJRK-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID006610 CID_5320326 (6Z,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one 9-oxofarnesol CID_5320326 ZINC000103584765 OC/C=C(/CC/C=C(\CC(=O)C=C(C)C)/C)\C OC/C=C/CC/C=C\CC=O)C=CC)C)))))/C)))))\C InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7- VCXVMWVWGVWZPY-PUCXRGNASA-N CO;C/C=C(/C)C;C/C=C(\C)C;CC(=O)C=C(C)C IMPPAT3_PHYID006611 CID_73331190 (6e,10s)-10-Hydroxy-2,6,10-trimethyl-2,6,11-dodecatrien-4-one 9-oxo-nerolidol|9-oxonerolidol|9-oxonerolidol CID_73331190 ZINC000014505787 MolPort-039-052-457 C=C[C@](CC/C=C(/CC(=O)C=C(C)C)\C)(O)C C=C[C@]CC/C=C/CC=O)C=CC)C)))))\C)))))O)C InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1 NYBCPVODSGRKRC-XETPBLJFSA-N C=CC;C/C=C(/C)C;CC(=O)C=C(C)C;CO IMPPAT3_PHYID006612 CID_100915177 Cinnamonol cinnamonol|cinnamonol CID_100915177 OC1O[C@@H]([C@@H]2[C@H]1[C@@H](OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 OCO[C@@H][C@@H][C@H]5[C@@H]OC5))cccccc6)OCO5)))))))))))cccccc6)OCO5 InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19-,20?/m0/s1 AWLJZFUREZNLGG-SITYEWNFSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 COC(O)C;COC;c1cOCO1 IMPPAT3_PHYID006613 CID_384876 Kusunokinin kusunokinin|Kusunokinin CID_384876 CHEMBL2228191 ZINC000006006751 MolPort-039-338-822 COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 COcccccc6OC)))))C[C@H]COC=O)[C@@H]5Ccccccc6)OCO5 InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1 LEVKKQBBEVGIKN-JKSUJKDBSA-N CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID006614 CID_14216594 Kusunokinol kusunokinol|Kusunokinol CID_14216594 CHEMBL514686 COc1ccc(cc1OC)CC1C(O)OCC1Cc1ccc(c(c1)OC)OC COcccccc6OC))))CCCO)OCC5Ccccccc6)OC)))OC InChI=1S/C22H28O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17,22-23H,9-10,13H2,1-4H3 YSJWRVMJZYIPHE-UHFFFAOYSA-N C1CCC(CC2CCCC2CC2CCCCC2)CC1 C1CCC(CC2COCC2CC2CCCCC2)CC1 c1ccc(CC2COCC2Cc2ccccc2)cc1 cOC;COC(O)C IMPPAT3_PHYID006615 CID_6570 Methyl vinyl ketone methyl vinyl ketone|methylvinylketone|1-buten-3-one|3-buten-2-one|but-3-en-2-one CID_6570 CHEMBL1600824 CHEBI:48058 ZINC000001680420 AR7642I1MP SCHEMBL14964 MolPort-003-927-327 CC(=O)C=C CC=O)C=C InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 FUSUHKVFWTUUBE-UHFFFAOYSA-N C=CC(C)=O IMPPAT3_PHYID006616 CID_88693 beta-Terpinyl acetate β-terpinyl acetate CID_88693 CHEBI:32327 ZINC000004654666 SCHEMBL3323883 CC(=O)OC1(C)CCC(CC1)C(=C)C CC=O)OCC)CCCCC6))C=C)C InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3 URVNHQCLMBMWIW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O;C=C(C)C IMPPAT3_PHYID006617 CID_20275 1-Iodononane 1-iodo-nonane|1-iodononane|1-Iodononane CID_20275 CHEMBL3184063 ZINC000001686992 SCHEMBL873434 MolPort-001-768-910 CCCCCCCCCI CCCCCCCCCI InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3 OGSJMFCWOUHXHN-UHFFFAOYSA-N CI IMPPAT3_PHYID006618 CID_6403 2,2-Dimethylbutane 2,2-dimethylbutane CID_6403 CHEMBL142735 ZINC000001699511 07L56L3MP2 SCHEMBL22537 MolPort-003-931-763 CCC(C)(C)C CCCC)C)C InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 HNRMPXKDFBEGFZ-UHFFFAOYSA-N IMPPAT3_PHYID006619 CID_7910 4-Methyl-2-pentanol 4-methyl-2-pentanol CID_7910 CHEMBL448896 8U34XJK0R0 SCHEMBL15658 MolPort-001-793-693 CC(CC(O)C)C CCCCO)C)))C InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3 WVYWICLMDOOCFB-UHFFFAOYSA-N CO IMPPAT3_PHYID006620 CID_91746682 cis-Thujenol cis-thujenol CID_91746682 CC1=C[C@@H]([C@@]2([C@H]1C2)C(C)C)O CC=C[C@@H][C@@][C@H]5C3))CC)C)))O InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3/t8-,9-,10+/m0/s1 OJTQGSSVGDYALN-LPEHRKFASA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC(=CC)C;CO IMPPAT3_PHYID006621 CID_91747494 Campherenol campherenol|canpherenol CID_91747494 CC(=CCCC1(C)C2CCC1(C)[C@@H](C2)O)C CC=CCCCC)CCCC5C)[C@@H]C6)O))))))))))C InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,14?,15?/m1/s1 SGAYOTORECIFCJ-MXTXEEQBSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC=C(C)C;CO IMPPAT3_PHYID006622 CID_13588 2-Cyclopenten-1-one cyclopentenone CID_13588 CHEMBL52190 CHEBI:141550 ZINC000095918567 Q0U2IGF9CK SCHEMBL24628 MolPort-001-770-786 C1CC=CC1=O CCC=CC5=O InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 BZKFMUIJRXWWQK-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 O=C1C=CCC1 IMPPAT3_PHYID006623 CID_97583 2,3-Methylenedioxynaphthalene 2,3-methylenedioxynaphthalene CID_97583 ZINC000000395053 SCHEMBL1840582 C1Oc2c(O1)cc1c(c2)cccc1 COccO5)cccc6)cccc6 InChI=1S/C11H8O2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-6H,7H2 NWRWWWMEZJKVCS-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2CC3OCOC3CC2C1 c1ccc2cc3c(cc2c1)OCO3 c1cOCO1 IMPPAT3_PHYID006624 CID_5352451 2,6-Dimethyl-3,7-octadiene-2,6-diol 3,7-dimethyl-1,5-octadiene-3,7-diol CID_5352451 SCHEMBL942493 MolPort-023-298-939 C=CC(C/C=C/C(O)(C)C)(O)C C=CCC/C=C/CO)C)C)))))O)C InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+ QEOHJVNDENHRCH-VOTSOKGWSA-N C=CC;C/C=C/C;CO IMPPAT3_PHYID006625 CID_1286 Dimethylmatairesinol dimethylmatairesinol|maculatin+ CID_1286 SCHEMBL13416229 COc1ccc(cc1OC)CC1C(=O)OCC1Cc1ccc(c(c1)OC)OC COcccccc6OC))))CCC=O)OCC5Ccccccc6)OC)))OC InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3 SNAOLIMFHAAIER-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;COC(=O)C IMPPAT3_PHYID006626 CID_101316921 Anhydrocinnzeylanin anhydrocinnzeylanin CID_101316921 ZINC000095909487 CC(=O)O[C@@H]1[C@@H](C)CC[C@]2([C@@]31OC(=O)C[C@@]2([C@]1([C@]3(O)C(=C(C1)C(C)C)C)O)C)O CC=O)O[C@@H][C@@H]C)CC[C@][C@]6OC=O)C[C@@]6[C@][C@]7O)C=CC5)CC)C)))C)))O))C))))))O InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1 UEXGXCDLLOHGAS-HKSIISMGSA-N CC1CC2C3CCCC3C3(CCCCC23)C1 OC1CC2C3CCCC3C3(CCCCC23)O1 O=C1CC2C3CC=CC3C3(CCCCC23)O1 CC(=O)OC;CO;CC(C)=C(C)C IMPPAT3_PHYID006627 CID_12880072 2,6,8,12-Tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one cinncassiol a CID_12880072 OCC(C1=C(C)C2(C(C1)(O)C1(C)CC(=O)OC32C1(O)CCC(C3O)C)O)C OCCC=CC)CCC5)O)CC)CC=O)OC7C6O)CCCC6O))C)))))))))))O))))C InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3 WIFHAKQJYHVTQK-UHFFFAOYSA-N CC1CC2C3CCCC3C3(CCCCC23)C1 OC1CC2C3CCCC3C3(CCCCC23)O1 O=C1CC2C3CC=CC3C3(CCCCC23)O1 CO;CC(=C(C)C)C;COC(=O)C IMPPAT3_PHYID006628 CID_71448932 Cinncassiol B cinncassiol b|cincassiol b CID_71448932 CHEBI:138847 OCC([C@@]1(O)C[C@@]2([C@@]3([C@@]1(C)[C@]1(O)C[C@@]2(C)[C@@]2([C@]3(O1)[C@H](O)[C@H](CC2)C)O)O)O)C OCC[C@@]O)C[C@@][C@@][C@@]5C)[C@]O)C[C@@]6C)[C@@][C@]7O6)[C@H]O)[C@H]CC6))C))))O))))))O))O))))C InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 LIGPZBKBGCJTGC-VSDDQSBZSA-N C1CCC23CC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 CO;C[C@@](O)(C)OC IMPPAT3_PHYID006629 CID_75144796 Cinncassiol C cinncassiol c CID_75144796 CHEBI:141539 OCC(C1=CC(=O)C2(CC3(C1(C)C(=O)C1(O3)C2(O)CCC(C1O)C)O)C)C OCCC=CC=O)CCCC7C)C=O)CO5)C7O)CCCC6O))C))))))))O)))C)))))C InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3 BKRBOORGXGTRIL-UHFFFAOYSA-N CC1CCC2C3CC1C1CCCCC1(C3)C2C OC1CCC2C3CC1C1CCCCC1(O3)C2O O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 CO;CC(=O)C=C(C)C;COC(O)(C)C;CC(=O)C IMPPAT3_PHYID006630 CID_46173966 Cinncassiol C1 cinncassiol c1 CID_46173966 CHEBI:81239 OC[C@@H](C1=CC(=O)C2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C OC[C@@H]C=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16?,17-,18-,19-,20-/m0/s1 BKRBOORGXGTRIL-VYBQUAJNSA-N CC1CCC2C3CC1C1CCCCC1(C3)C2C OC1CCC2C3CC1C1CCCCC1(O3)C2O O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 CO;CC(=O)C=C(C)C;C[C@@](O)(C)OC;CC(=O)C IMPPAT3_PHYID006631 CID_46173971 (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol cinncassiol d4 CID_46173971 O[C@H]1C[C@]2([C@@H]([C@@H]1C)[C@H]1OC3(CC2(C)[C@H]2[C@]1(O)[C@@]3([C@@H](C2)C(C)C)C)O)O O[C@H]C[C@][C@@H][C@@H]5C))[C@H]OCCC7C)[C@H][C@]7O)[C@@]6[C@@H]C5)CC)C)))C))))))O)))))O InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1 HYKMWLWHCAPOKZ-GNUHJVPASA-N C1CC2C3CC4CC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 CO;CC(O)(C)OC IMPPAT3_PHYID006632 CID_101306938 Cinnzeylanin cinnzeylanine|cinnazeylanin|cinnzeylanin|cinnazeylani|cinnazeylani CID_101306938 ZINC000238774943 CC(=O)O[C@@H]1[C@@H](C)CC[C@]2([C@@]31O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@]2(C1)C)(O)C[C@]4(O)C(C)C)C)O)O CC=O)O[C@@H][C@@H]C)CC[C@][C@]6O[C@@][C@@][C@@]5O)[C@@][C@]8C6)C))O)C[C@]5O)CC)C))))))C))O))))O InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3/t12-,14+,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1 DFYFOAFKHRTQLA-PIKMFBPASA-N C1CCC23CC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 CC(=O)OC;C[C@@](O)(C)OC;CO IMPPAT3_PHYID006633 CID_3085241 Dtxsid10977951 cinnzeylanol|cinzeylanol|cinzeylanol CID_3085241 CC1CCC2([C@@]3([C@@H]1O)OC1(C4(C3(O)C(C2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O CCCCC[C@@][C@@H]6O))OCCC5O)CC8C)C6))O)C[C@]5O)CC)C))))))C))O))))O InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11?,12-,13?,14?,15+,16?,17?,18?,19-,20?/m1/s1 TVHZPQAYPSOHQT-RTWQWHHJSA-N C1CCC23CC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 CO;CC(O)(C)OC IMPPAT3_PHYID006634 CID_11783510 (1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one anhydrocinnzeylanol CID_11783510 ZINC000036434459 O=C1O[C@@]23[C@H](O)[C@@H](C)CC[C@@]3([C@@](C1)(C)[C@]1([C@]2(O)C(=C(C1)C(C)C)C)O)O O=CO[C@][C@H]O)[C@@H]C)CC[C@@]6[C@@]C%10)C)[C@][C@]9O)C=CC5)CC)C)))C)))O)))O InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3/t11-,15+,16-,17-,18+,19+,20+/m0/s1 JFDHTDLZWVKRQT-KGRJDOQESA-N CC1CC2C3CCCC3C3(CCCCC23)C1 OC1CC2C3CCCC3C3(CCCCC23)O1 O=C1CC2C3CC=CC3C3(CCCCC23)O1 CC(=O)OC;CO;CC(C)=C(C)C IMPPAT3_PHYID006635 CID_135442 2-Ethenylphenol 2-vinylphenol CID_135442 ZINC000005158058 I4M2EJN11W SCHEMBL20076 MolPort-001-786-618 C=Cc1ccccc1O C=Ccccccc6O InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 JESXATFQYMPTNL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC=C IMPPAT3_PHYID006636 CID_641298 2-Methoxycinnamaldehyde 2-methoxy cinnamaidehyde|o-methoxycinnamaldehyde|methoxy (e) cinnamaldehyde (ortho)|o-methoxy-cinnamaldehyde CID_641298 CHEMBL83159 ZINC000001704608 3GG2B2MUHB SCHEMBL43264 MolPort-000-871-217 O=C/C=C/c1ccccc1OC O=C/C=C/cccccc6OC InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ KKVZAVRSVHUSPL-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC IMPPAT3_PHYID006637 CID_583063 2-Benzylidenemalonaldehyde benzylidene malonaldehyde CID_583063 ZINC000032168218 O=CC(=Cc1ccccc1)C=O O=CC=Ccccccc6)))))))C=O InChI=1S/C10H8O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-8H XMXUYXIFVYQLKJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C(C=O)C=O IMPPAT3_PHYID006638 CID_46173970 (1R,2S,4S,6R,10S,11S,13S,14S)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol cincassiol d3|cinncassiol d3 CID_46173970 OCC([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@](C2(C1)C)(O)C[C@@H](C3C)O)O)C OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@]C9C7)C))O)C[C@@H]C5C))O)))))))))O)))))C InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16?,17+,18+,19?,20+/m0/s1 HQUSKUTUDDZKOD-UTOMUYHSSA-N C1CC2C3CC4CC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 CO;CC(O)(C)OC IMPPAT3_PHYID006639 CID_6450191 Linderalactone linderalactone CID_6450191 CHEMBL1080239 CHEBI:69074 ZINC000013532008 MolPort-005-945-802 C/C/1=C\CCC2=C[C@H](c3c(C1)occ3C)OC2=O C/C=C\CCC=C[C@H]ccC\%10)occ5C))))))OC5=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 LWCKQMHMTSRRAA-QGQQYVBWSA-N CC1CC2CC1CCCCCC1CCCC12 OC1OC2CC1CCCCCC1OCCC12 O=C1OC2C=C1CCC=CCc1occc12 C/C=C(\C)C;CC1=CCOC1=O;coc IMPPAT3_PHYID006640 CID_6915739 Linderane linderane CID_6915739 CHEMBL1079723 CHEBI:6474 ZINC000000898605 MolPort-005-945-803 C/C/1=C\CC[C@@]23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O C/C=C\CC[C@]O[C@H]3[C@H]ccC\%11)occ5C))))))OC6=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1 KBMSVODXFLAQNJ-DXGHHDSJSA-N CC1CC2C3CCCC3CCCCCC13CC23 OC1OC2C3CCOC3CCCCCC13OC23 O=C1OC2c3ccoc3CC=CCCC13OC23 C/C=C(\C)C;C[C@]12O[C@H]1COC2=O;coc IMPPAT3_PHYID006641 CID_595425 Neolinderan neolinderane CID_595425 O=C1OC2C=C1CCC1OC1(Cc1c2c(C)co1)C O=COCC=C5CCCOC3Ccc%11cC)co5))))))C InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3 NJMLHRWYACXVHJ-UHFFFAOYSA-N CC1CC2CC1CCC1CC1CC1CCCC21 OC1OC2CC1CCC1OC1CC1OCCC12 O=C1OC2C=C1CCC1OC1Cc1occc12 CC1=CCOC1=O;CC1OC1(C)C;coc IMPPAT3_PHYID006642 CID_133564711 Zeylanine Zeylanine CID_133564711 CC(=O)O[C@@H]1CCC2=CC(c3c(/C=C/1\C)occ3C)OC2=O CC=O)O[C@@H]CCC=CCcc/C=C/%10\C)))occ5C))))))OC5=O InChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3/b9-6+/t13-,15?/m1/s1 POZFTWCDGVFNCC-GEUXTTIZSA-N CC1CC2CC1CCCCCC1CCCC12 OC1OC2CC1CCCCCC1OCCC12 O=C1OC2C=C1CCCC=Cc1occc12 CC(=O)OC;CC1=CCOC1=O;c/C=C(\C)C;coc IMPPAT3_PHYID006643 CID_133562504 Zeylanicine Zeylanicine CID_133562504 CC(=O)OC1c2occ(c2C2OC(=O)C(=C2)CCC2[C@]1(C)O2)C CC=O)OCcoccc5COC=O)C=C5)CCC[C@]%14C)O3))))))))))C InChI=1S/C17H18O6/c1-8-7-20-14-13(8)11-6-10(16(19)22-11)4-5-12-17(3,23-12)15(14)21-9(2)18/h6-7,11-12,15H,4-5H2,1-3H3/t11?,12?,15?,17-/m0/s1 YLGLAOLTWCNDOX-ZRXXRODJSA-N CC1CC2CC1CCC1CC1CC1CCCC21 OC1OC2CC1CCC1OC1CC1OCCC12 O=C1OC2C=C1CCC1OC1Cc1occc12 COC(C)=O;coc;CC1=CCOC1=O;CC1O[C@]1(C)C IMPPAT3_PHYID006644 CID_15945066 Zeylanidine-B zeylanidine CID_15945066 CHEMBL1538572 CC(=O)O[C@H]1[C@@]2(O)OC(=O)C(=C2[C@H]2OC(=O)[C@@]3([C@H]2O3)CC[C@H]2[C@]1(C)O2)C CC=O)O[C@H][C@@]O)OC=O)C=C5[C@H]OC=O)[C@@][C@H]5O3))CC[C@H][C@]%14C)O3))))))))))C InChI=1S/C17H18O9/c1-6-9-10-11-16(25-11,14(20)23-10)5-4-8-15(3,24-8)13(22-7(2)18)17(9,21)26-12(6)19/h8,10-11,13,21H,4-5H2,1-3H3/t8-,10+,11-,13+,15-,16-,17-/m0/s1 SIFYXRSJHLDEIA-SIWZETMRSA-N CC1CC2CC3CC3CCC34CC3C(CC4C)C2C1 OC1CC2C(CC3OC3CCC34OC3C2OC4O)O1 O=C1C=C2C(CC3OC3CCC34OC3C2OC4=O)O1 CC(=O)OC;CC1=C(C)[C@@](O)(C)OC1=O;C[C@]12O[C@H]1COC2=O;C[C@@H]1O[C@]1(C)C IMPPAT3_PHYID006645 CID_10851 Trilaurin trilaurin|Trilaurin CID_10851 CHEBI:77389 ZINC000032839170 7FP2Z3RVUV SCHEMBL74325 MolPort-003-913-784 CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC CCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCC))))))))))))))COC=O)CCCCCCCCCCC InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3 VMPHSYLJUKZBJJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006646 CID_8438 Piperonal heliotropine|piperonal|Piperonal|Heliotropine|piperonal (heliotropin) CID_8438 CHEMBL271663 CHEBI:8240 ZINC000000001953 KE109YAK00 SCHEMBL29318 O=Cc1ccc2c(c1)OCO2 O=Ccccccc6)OCO5 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 SATCULPHIDQDRE-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cC=O;c1cOCO1 IMPPAT3_PHYID006647 CID_11897 2,4-Dimethylbenzoic acid dimethyl benzoic acid (2,4) CID_11897 CHEBI:64811 ZINC000000388239 1QJD7P2UWB SCHEMBL107259 MolPort-001-791-855 Cc1ccc(c(c1)C)C(=O)O Ccccccc6)C))C=O)O InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11) BKYWPNROPGQIFZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID006648 CID_11782 2,3-Dimethylbenzoic acid dimethyl benzoic acid (2,3)|2,3-Dimethylbenzoic acid CID_11782 CHEBI:64823 ZINC000000160547 7IRP8CA267 SCHEMBL56188 MolPort-001-768-102 OC(=O)c1cccc(c1C)C OC=O)cccccc6C))C InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11) RIZUCYSQUWMQLX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID006649 CID_11508 3-Methyl-1-pentanol 3-methyl-1-pentanol|3-methylpentanol|pentan-1-ol,3-methyl CID_11508 CHEBI:87381 N8W93SI0FS SCHEMBL14990 MolPort-001-794-164 OCCC(CC)C OCCCCC))C InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 IWTBVKIGCDZRPL-UHFFFAOYSA-N CO IMPPAT3_PHYID006650 CID_11203112 kaempferol-3-O-(2,3-di-O-acetyl-alpha-L-rhamnopyranoside) kaempferol-3,7-di-o-rhamnopyranoside CID_11203112 CHEMBL469851 ZINC000044405627 SCHEMBL572336 CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O CC=O)O[C@H][C@@H]O[C@H][C@@H][C@H]6OC=O)C))))O))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O InChI=1S/C25H24O12/c1-10-19(31)22(34-11(2)26)24(35-12(3)27)25(33-10)37-23-20(32)18-16(30)8-15(29)9-17(18)36-21(23)13-4-6-14(28)7-5-13/h4-10,19,22,24-25,28-31H,1-3H3/t10-,19-,22+,24+,25-/m0/s1 BHCRVKVXJRBQJR-YPDHAKIYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CC(=O)OC;cO;cO[C@@H](C)OC;CO;coc;c=O IMPPAT3_PHYID006651 CID_5354896 2-Methyl-3-phenyl-2-propenal α-methyl cinnamaldehyde|α-methyl-cinnamaldehyde CID_5354896 CHEMBL1594090 CHEBI:89992 ZINC000001589931 16G5N27XPA SCHEMBL891311 O=C/C(=C\c1ccccc1)/C O=C/C=C\cccccc6)))))))/C InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7- VLUMOWNVWOXZAU-CLFYSBASSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C(/C)C=O IMPPAT3_PHYID006652 CID_5372954 cis-Cinnamic acid (Z)-cinnamic acid CID_5372954 CHEBI:35699 ZINC000004532783 SCHEMBL3406486 MolPort-028-616-992 OC(=O)/C=C\c1ccccc1 OC=O)/C=C\cccccc6 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- WBYWAXJHAXSJNI-SREVYHEPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)O IMPPAT3_PHYID006653 CID_163184079 beta-Copaene-4alpha-ol beta-Copaene-4alpha-ol|β-copaene-4α-ol|β-copaene-4- α-ol CID_163184079 CC([C@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=C)[C@@H](C3)O)C)C CC[C@H]CC[C@@][C@@H][C@H]6[C@H]4C=C)[C@@H]C6)O))))))C)))))C InChI=1S/C15H24O/c1-8(2)10-5-6-15(4)11-7-12(16)9(3)14(15)13(10)11/h8,10-14,16H,3,5-7H2,1-2,4H3/t10?,11-,12+,13-,14+,15+/m0/s1 LPXOPRGPLUWGKB-JKMBVOABSA-N CC1CCC2C3CCCC2C13 CC1CCC2C3CCCC2C13 C=C1CCC2C3CCCC2C13 C=C(C)C;CO IMPPAT3_PHYID006654 CID_91747486 (E)-3-Hexenyl nonanoate (e)-3-hexenylnonanoate CID_91747486 CCCCCCCCC(=O)OCC/C=C/CC CCCCCCCCC=O)OCC/C=C/CC InChI=1S/C15H28O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h6,8H,3-5,7,9-14H2,1-2H3/b8-6+ IUYCKYXEGRHRME-SOFGYWHQSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID006655 CID_20263 2-Methylbenzofuran 2-methylbenzofuranb|2-methylbenzofuran|2-Methylbenzofuran CID_20263 CHEBI:89722 ZINC000002013344 8X3183BZ3X SCHEMBL12264 MolPort-003-928-091 Cc1cc2c(o1)cccc2 Ccccco5)cccc6 InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 GBGPVUAOTCNZPT-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 coc IMPPAT3_PHYID006656 CID_5315912 (Z)-Cinnamyl acetate (z)-cinnamyl-acetate|(Z)-cinnamyl acetate|(z )-cinnamyl acetate|(Z)-Cinnamyl acetate CID_5315912 ZINC000008616481 F2OM1ON84F SCHEMBL12123424 CC(=O)OC/C=C\c1ccccc1 CC=O)OC/C=C\cccccc6 InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5- WJSDHUCWMSHDCR-YVMONPNESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;c/C=C\C IMPPAT3_PHYID006657 CID_75084 Dodecyl acrylate dodecyl acrylate|Dodecyl acrylate|Lauryl acrylate|Lauryl acrylate or dodecyl acrylate CID_75084 ZINC000059076597 90IK36WGVR SCHEMBL14939 MolPort-000-005-604 CCCCCCCCCCCCOC(=O)C=C CCCCCCCCCCCCOC=O)C=C InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3 PBOSTUDLECTMNL-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID006658 CID_46173965 Cinncassiol C2 cinncassiol c2 CID_46173965 CHEBI:81238 CC(C1=CC(=O)C2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C CCC=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16?,17-,18-,19-,20-/m0/s1 GUZTTZMSRBAQKX-NAWWXDNCSA-N CC1CCC2C3CC1C1CCCCC1(C3)C2C OC1CCC2C3CC1C1CCCCC1(O3)C2O O=C1C=CC2C(=O)C34CCCCC3C1CC2O4 CC(=O)C=C(C)C;C[C@@](O)(C)OC;CC(=O)C;CO IMPPAT3_PHYID006659 CID_46173964 Cinncassiol C3 cinncassiol c3 CID_46173964 CHEBI:81237 C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@](C3=O)(C)[C@@](CC(=O)C2(C)C1)(O)C(C)C)O)O C[C@H]CC[C@][C@@][C@@H]6O))O[C@@][C@@]C5=O))C)[C@@]CC=O)C9C)C7))))O)CC)C))))O))))O InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15?,16+,17-,18-,19-,20-/m0/s1 IJPNDQQOKFKBRG-ZPZYUIKSSA-N CC1CCC2C3CC1C1CCCCC1(C3)C2C OC1CCC2C3CC1C1CCCCC1(O3)C2O O=C1CCC2C(=O)C34CCCCC3C1CC2O4 CO;C[C@@](O)(C)OC;CC(=O)C IMPPAT3_PHYID006660 CID_131751606 Cinncassiol D1 glucoside cinncassiol d1 glucoside CID_131751606 CHEBI:168509 OCC1OC(OCC(C2CC3C4(C2(C)C2(O)OC4C4C(C3(C2)C)CCC4(C)O)O)C)C(C(C1O)O)O OCCOCOCCCCCCC5C)CO)OC5CCC9C7)C))CCC5C)O))))))))))O)))))C))))CCC6O))O))O InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3 WJAZMOBIGFGGIP-UHFFFAOYSA-N C1CCC(CCCC2CC3C4CC5CC(C6CCCC64)C3C52)CC1 C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 CO;COC(OC)C;COC(O)(C)C IMPPAT3_PHYID006661 CID_131751607 Cinncassiol D2 glucoside cinncassiol d2 glucoside CID_131751607 CHEBI:168309 OCC1OC(OCC(C2CC3C4(C2(C)C2(O)OC4C4C(C3(C2)C)(O)CCC4(C)O)O)C)C(C(C1O)O)O OCCOCOCCCCCCC5C)CO)OC5CCC9C7)C))O)CCC5C)O))))))))))O)))))C))))CCC6O))O))O InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3 UPEGWQJBOXUCSZ-UHFFFAOYSA-N C1CCC(CCCC2CC3C4CC5CC(C6CCCC64)C3C52)CC1 C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1 CO;COC(OC)C;COC(O)(C)C IMPPAT3_PHYID006662 CID_71407359 2-Hydroxy-3-phenylprop-2-enal hydroxycinnamaldehyde CID_71407359 O=CC(=Cc1ccccc1)O O=CC=Ccccccc6)))))))O InChI=1S/C9H8O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-7,11H QSZQTGNYQLNKAQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C(O)C=O IMPPAT3_PHYID006663 CID_44559448 Cinnzeylanol cinnazeylanol CID_44559448 CHEMBL463605 CHEBI:169400 ZINC000040392440 C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O C[C@H]CC[C@][C@@][C@@H]6O))O[C@@][C@@][C@@]5O)[C@@][C@@]8C)C6))O)C[C@]5O)CC)C))))))C))O))))O InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 TVHZPQAYPSOHQT-AEOFTGFYSA-N C1CCC23CC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 C1CCC23OC4CC(C5CCC4C52)C3C1 CO;C[C@@](O)(C)OC IMPPAT3_PHYID006664 CID_46173968 (1R,2R,3S,6S,10S,11S,13S,14S)-11-(1-Hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,9,14-triol cinncassiol d1 CID_46173968 OCC([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@@H](C2(C1)C)CC[C@]3(C)O)O)C OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@@H]C9C7)C))CC[C@]5C)O))))))))))O)))))C InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16?,17-,18+,19?,20+/m0/s1 RZCWUZMNOGOMNA-BLACLICWSA-N C1CC2C3CC4CC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 CO;CC(O)(C)OC IMPPAT3_PHYID006665 CID_46173969 Cinncassiol d2 cinncassiol d2 CID_46173969 OCC([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)C1(O)O[C@@H]3[C@H]3[C@](C2(C1)C)(O)CC[C@]3(C)O)O)C OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@]C9C7)C))O)CC[C@]5C)O))))))))))O)))))C InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15?,16-,17+,18+,19?,20+/m0/s1 SHKTYUCWKCFSRV-BLYNCRBLSA-N C1CC2C3CC4CC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 CO;CC(O)(C)OC IMPPAT3_PHYID006666 CID_4452795 2-Methoxy-3-phenylprop-2-enal methoxy-cinnamaldehyde CID_4452795 COC(=Cc1ccccc1)C=O COC=Ccccccc6)))))))C=O InChI=1S/C10H10O2/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-8H,1H3 KPNHONAEPLEAJL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C(C=O)OC IMPPAT3_PHYID006667 CID_222536 Ethylidene diacetate 1,1-ethandiol,diacetate|ethylidene diacetate CID_222536 CHEMBL3187663 ZINC000001648271 KL1S8V6W25 SCHEMBL987906 MolPort-001-783-239 CC(OC(=O)C)OC(=O)C CCOC=O)C)))OC=O)C InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 ACKALUBLCWJVNB-UHFFFAOYSA-N CC(=O)OC(C)OC(C)=O IMPPAT3_PHYID006668 CID_59518515 Isoleptospermone iso-leptospermone|isoleptospermone CID_59518515 CHEBI:174520 I1GHU5G4KJ SCHEMBL11366019 CCC(C(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C CCCC=O)CC=O)CC)C)C=O)CC6=O))C)C)))))))C InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3 ZDZMTTISWJCOAE-UHFFFAOYSA-N CC1CC(C)CC(C)C1 OC1CC(O)CC(O)C1 O=C1CC(=O)CC(=O)C1 CC(C)=O;CC(=O)C IMPPAT3_PHYID006669 CID_3083632 Leptospermone leptospermone CID_3083632 CHEMBL4090482 2F8XBE046L SCHEMBL1573209 CC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C CCCC=O)CC=O)CC)C)C=O)CC6=O))C)C))))))))C InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3 YDWYMAHAWHBPPT-UHFFFAOYSA-N CC1CC(C)CC(C)C1 OC1CC(O)CC(O)C1 O=C1CC(=O)CC(=O)C1 CC(C)=O;CC(=O)C IMPPAT3_PHYID006670 CID_595928 4-Methyl-2-phenyl-1,3-dioxolane 1,3-dioxolane,4-methyl-2-phenyl- CID_595928 ELQ3FTL5B1 SCHEMBL531471 MolPort-002-538-250 CC1COC(O1)c1ccccc1 CCCOCO5)cccccc6 InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 CDIKGISJRLTLRA-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2OCCO2)CC1 c1ccc(C2OCCO2)cc1 cC1OCCO1 IMPPAT3_PHYID006671 CID_583124 Methyl 4-vinylbenzoate methyl p-vinylbenzoate CID_583124 ZINC000002566124 SCHEMBL181754 MolPort-003-938-017 COC(=O)c1ccc(cc1)C=C COC=O)cccccc6))C=C InChI=1S/C10H10O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h3-7H,1H2,2H3 NUMHUJZXKZKUBN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cC=C IMPPAT3_PHYID006672 CID_5357650 N-trans-Cinnamoylimidazole trans-1-cinnamoylimidazole CID_5357650 ZINC000003861552 SCHEMBL1186024 MolPort-004-904-462 O=C(n1cncc1)/C=C/c1ccccc1 O=Cncncc5)))))/C=C/cccccc6 InChI=1S/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+ XVGXMXZUJNAGFZ-VOTSOKGWSA-N CC(CCC1CCCCC1)C1CCCC1 OC(CCC1CCCCC1)N1CCNC1 O=C(C=Cc1ccccc1)n1ccnc1 c/C=C/C(=O)n(c)c;cnc IMPPAT3_PHYID006673 CID_27938 Cyclohexane, 1-methyl-3-(1-methylethyl)- cyclohexane,1-methyl-3-(1-methylet) CID_27938 SCHEMBL598214 CC1CCCC(C1)C(C)C CCCCCCC6)CC)C InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3 QRDCBPPMQOPHOU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID006674 CID_5353011 Geranyl benzoate geranyl benzoate|geranylbenzoate CID_5353011 CHEBI:156234 ZINC000001851043 B4M42WH83V SCHEMBL584936 MolPort-003-960-001 C/C(=C\COC(=O)c1ccccc1)/CCC=C(C)C C/C=C\COC=O)cccccc6))))))))))/CCC=CC)C InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+ YDVXYTIIPGKIJP-NTCAYCPXSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C;cC(=O)OC;CC=C(C)C IMPPAT3_PHYID006675 CID_112733 Phenethyl decanoate phenylethyl n-decanoate|phenylethyl-n-decanoate CID_112733 CHEBI:171731 ZINC000095618247 B4IWO45796 SCHEMBL3506704 CCCCCCCCCC(=O)OCCc1ccccc1 CCCCCCCCCC=O)OCCcccccc6 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3 DDMQLUJPAGWJOB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID006676 CID_8615 Phenethyl anthranilate 2-phenyl ethyl anthranilate|phenylethyl anthranilate|phenylethylanthranilate|2-phenylethyl anthranilate CID_8615 CHEMBL1488668 ZINC000001693901 8HBK71OD81 SCHEMBL446803 O=C(c1ccccc1N)OCCc1ccccc1 O=Ccccccc6N)))))))OCCcccccc6 InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2 PXWNBAGCFUDYBE-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(OCCC1CCCCC1)C1CCCCC1 O=C(OCCc1ccccc1)c1ccccc1 cC(=O)OC;cN IMPPAT3_PHYID006677 CID_5363685 3-Oxo-alpha-ionone 3-oxo-â-joone|3-oxo-α-ionone CID_5363685 SCHEMBL11136232 CC(=O)/C=C/C1C(=CC(=O)CC1(C)C)C CC=O)/C=C/CC=CC=O)CC6C)C)))))C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+ MLYOGKJJENFVJN-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C/C=C/C(C)=O;CC(=O)C=C(C)C IMPPAT3_PHYID006678 CID_91750164 beta-Duprezianane β-duprezianene|beta-Duprezianene CID_91750164 ZINC000231212503 C=C1C[C@]23CC[C@@H]1C([C@@H]3CC[C@H]2C)(C)C C=CC[C@@]CC[C@@H]6C[C@@H]6CC[C@H]9C)))))C)C InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15-/m1/s1 SODGFMASLAAZRW-UKTARXLSSA-N CC1CC23CCCC2CC1CC3 CC1CC23CCCC2CC1CC3 C=C1CC23CCCC2CC1CC3 C=C(C)C IMPPAT3_PHYID006679 CID_637796 Isosafrole isosafrol|isosafrole|iso-safrole|isosafrolet CID_637796 CHEMBL487603 CHEBI:6054 ZINC000000389532 94BY31ALL6 SCHEMBL266169 C/C=C/c1ccc2c(c1)OCO2 C/C=C/cccccc6)OCO5 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ VHVOLFRBFDOUSH-NSCUHMNNSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C;c1cOCO1 IMPPAT3_PHYID006680 CID_6455477 Isorhamnetin 7-glucoside isorhamnetin-7-glucoside CID_6455477 CHEMBL2392476 CHEBI:75752 ZINC000013536500 MolPort-046-790-461 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1 YCUNOXSUHVGZRI-XMHBHJPISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID006681 CID_3082134 Cyclanoline cissamine|cyclanoline|cyclanoline chlorides|Cyclanoline|cyclanoline(cissamine|cyclanoline(cissamine CID_3082134 CHEBI:76923 ZINC000255226625 COc1cc2CC[N@@+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C COcccCC[N@@+][C@H]c6cc%10O))))CccC6)cO)ccc6))OC))))))))C InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 LKLWVKCEYSPQHL-KKSFZXQISA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2 cOC;C[N@@+](C)(C)C;cO IMPPAT3_PHYID006682 CID_197726 Isochondrodendrine d-isochondrodendrine|isochondodendrine|isochondrodendrine|Isochondodendrine|Isochondrodendrine CID_197726 CHEMBL1169628 CHEBI:5996 ZINC000030726919 RZ4K59A9CN COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C COcccCCN[C@H]c6cc%10O))Occcccc6))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))cO)cc6)OC))))))))))))))))))))C InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1 XIOGHHPVBVXQIV-VSGBNLITSA-N C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)C54 C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54 c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID006683 CID_628520 Hayatinine hayatinin|hayatinin(4’’-o-methyl bebeerine)|hayatinine|Hayatinin CID_628520 COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C3Cc1ccc(Oc3c4C(C2)N(C)CCc4cc(c3O)OC)cc1)C COcccccc6Occcccc6OC))))CCNC6CccccOccCC%22)NC)CCc6ccc%10O))OC))))))))))))cc6))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 MYHQIVSWYXBWOC-UHFFFAOYSA-N C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3 cOC;cO;cOc;CN(C)C IMPPAT3_PHYID006684 CHEMSPIDER_4265023 Pareirine pareirine|Pareirine CCC1CN2CCC34C2CC1C(CO)C3Nc1c4cccc1 CCCCNCCCC5CC9CCO))C6Ncc9cccc6 InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3 FAQGZHFLASTWAV-UHFFFAOYSA-N C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 c1ccc2c(c1)NC1CC3CCN4CCC21C4C3 CN(C)C;CO;cNC IMPPAT3_PHYID006685 CID_15548 Laudanosine (-) laudanosin|(+) laudanosin|(+) laudanosine|(s)-laudanosine|laudanosine|Laudanosine|laudanosine CID_15548 CHEMBL1407 CHEBI:91599 SCHEMBL466529 MolPort-001-728-151 COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6OC)))))CCNC)CCcc6ccOC))cc6)OC InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 KGPAYJZAMGEDIQ-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C IMPPAT3_PHYID006686 CID_135778936 Norrufescine norruffscine CID_135778936 CHEMBL155844 ZINC000014615456 COc1c2-c3ccc(cc3-c3c2c(c(c1OC)OC)ccn3)O COcc-cccccc6-cc9ccc%13OC)))OC)))ccn6))))))))O InChI=1S/C18H15NO4/c1-21-16-11-6-7-19-15-12-8-9(20)4-5-10(12)14(13(11)15)17(22-2)18(16)23-3/h4-8,20H,1-3H3 NEVBZBLAKXUEPJ-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3CCCC2C31 C1CCC2C(C1)C1CCCC3CCNC2C31 c1ccc2c(c1)-c1cccc3ccnc-2c13 cOC;cnc;cO IMPPAT3_PHYID006687 CID_10146 Nuciferine nuciferine|Nuciferine|nuciferin CID_10146 CHEMBL464529 ZINC000000320698 W26UEB90B7 SCHEMBL20544868 MolPort-003-811-346 COc1cc2CCN([C@H]3c2c(-c2ccccc2C3)c1OC)C COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10OC))))))C InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 ORJVQPIHKOARKV-OAHLLOKOSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C IMPPAT3_PHYID006688 CID_197551 Pareirubrine Pareirubrine|pareirubrine|pareirubrine a|Pareirubrine|Pareirubrine A|pareirubrines a CID_197551 COc1c2-c3nccc4c3c(-c2ccc(=O)c1O)c(OC)c(c4OC)OC COcc-cncccc6c-c9ccc=O)c%14O))))))cOC))cc6OC)))OC InChI=1S/C20H17NO6/c1-24-17-10-7-8-21-15-12(10)13(19(26-3)20(17)27-4)9-5-6-11(22)16(23)18(25-2)14(9)15/h5-8H,1-4H3,(H,22,23) VEZOPPGUPLMWKT-UHFFFAOYSA-N CC1CCC2C(CC1)C1CCCC3CCCC2C31 OC1CCC2C(CC1)C1NCCC3CCCC2C31 O=c1ccc2c(cc1)-c1nccc3cccc-2c13 cOC;cnc;c=O;cO IMPPAT3_PHYID006689 CID_28564 Cyclanoline chloride cissamine chloride|cyclanoline chloride CID_28564 COc1cc2CC[N+]3(C(c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C.[Cl-] COcccCC[N+]Cc6cc%10O))))CccC6)cO)ccc6))OC))))))))C.[Cl-] InChI=1S/C20H23NO4.ClH/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21;/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23);1H RXPKBYHISSKVLV-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2 cOC;C[N+](C)(C)C;cO;[Cl-] IMPPAT3_PHYID006690 CID_121313 Cycleanine cycleanine|cycleanine|Cycleanine CID_121313 CHEMBL443389 CHEBI:81051 ZINC000044281044 BN8R5T4KQ9 SCHEMBL21974 COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c(Oc1ccc(C[C@H]3N(CC2)C)cc1)c(c(c4)OC)OC COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6)))))))ccc6)OC)))OC InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1 ANOXEUSGZWSCQL-LOYHVIPDSA-N C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)C54 C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54 c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2 cOC;CN(C)C;cOc IMPPAT3_PHYID006691 CID_12300019 Bebeerine bebeerine|pelosine CID_12300019 CHEBI:11 01MDR0WU2J SCHEMBL158943 COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@@H]NC)CCcc6cOccccC%22)cc6)))))))ccc6)OC)))O))))))))))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 NGZXDRGWBULKFA-NSOVKSMOSA-N C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID006692 CID_23345 1-Benzylisoquinoline 1-benzylisoquinoline|benzylisoquinoline CID_23345 ZINC000013208960 SCHEMBL232662 MolPort-020-000-355 c1ccc(cc1)Cc1nccc2c1cccc2 cccccc6))Ccncccc6cccc6 InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2 IZTUINVRJSCOIR-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cnc IMPPAT3_PHYID006693 CID_254905 Cissampareine Cissampareine|cissampareine CID_254905 CHEMBL2063771 ZINC000060184488 COc1cc2CCN=C3c2c(c1OCc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(OC)c(c2)OC)O COcccCCN=Cc6cc%10OCcccccc6))C[C@H]NC)CCcc6cOccccC%24)cc6)))))))cOC))cc6)OC)))))))))))))))))))O InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1 CXLYPEWFHWCEFN-GDLZYMKVSA-N C1CC2CCC3CCC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C2C3)C54 C1CC2CCNC3CC4CCC(CC4)COC4CCC5CCNC(CC6CCC(CC6)OC(C1)C23)C5C4 c1cc2c3c(c1)Oc1ccc(cc1)CC1=NCCc4ccc(cc41)OCc1ccc(cc1)CC3NCC2 cOC;cC(=NC)C;cO;CN(C)C;cOc IMPPAT3_PHYID006694 CID_3084326 Dehydrodicentrine dehydrodicentrine|dehydrodicenrine CID_3084326 CHEMBL456942 MolPort-044-727-242 COc1cc2c(cc1OC)cc1c3c2c2OCOc2cc3CCN1C COcccccc6OC))))cccc6cOCOc5cc9CCN%13C InChI=1S/C20H19NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 HIZKFQOZVOUKDP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 cOC;c1cOCO1;cN(C)C IMPPAT3_PHYID006695 CID_10348927 Insularine insularine CID_10348927 ZINC000085941286 60I96OKL0W COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c1Oc5ccc(C[C@H]3N(CC2)C)cc5COc1c(c4)OC COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6COc%11cc%15)OC InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1 DPLLCJFNXPKFPB-FQLXRVMXSA-N C1CC2CCCC3CC4CCC5CC6C(CCC5C4)CCC4CCCC(CC5CCC(CC5)CC(C1)C23)C46 C1CC2CCNC3CC4CCC5OC6C(CCC7CCNC(CC8CCC(CC8)OC(C1)C23)C76)OCC5C4 c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4ccc5c(c41)Oc1ccc(cc1CO5)CC3NCC2 cOC;CN(C)C;cOc IMPPAT3_PHYID006696 CID_73078 Tetrandrine dl-tetrandrine|d-tetrandrine|tetrandrine|Tetrandrine|Tetrandrine CID_73078 CHEMBL176045 CHEBI:49 ZINC000028116057 VS4W77H3SD SCHEMBL20119 MolPort-000-763-034 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 WVTKBKWTSCPRNU-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID006697 CID_160367 Pareirubrines b Pareirubrines B|pareirubrines b CID_160367 COc1c(OC)cc2c3c1-c1ccc(c(=O)cc1-c3ncc2)O COccOC))cccc6-ccccc=O)cc7-c%10ncc%14)))))))O InChI=1S/C18H13NO4/c1-22-14-7-9-5-6-19-17-11-8-13(21)12(20)4-3-10(11)16(15(9)17)18(14)23-2/h3-8H,1-2H3,(H,20,21) PIHFTDWSUXZRDI-UHFFFAOYSA-N CC1CCCC2C(C1)C1CCCC3CCCC2C31 OC1CCCC2C(C1)C1NCCC3CCCC2C31 O=c1cccc2c(c1)-c1nccc3cccc-2c13 cOC;c=O;cnc;cO IMPPAT3_PHYID006698 CID_630768 Grandirubrine Grandirubrine|grandirubrine CID_630768 COc1c2-c3ccc(c(=O)cc3-c3c2c(c(c1OC)OC)ccn3)O COcc-ccccc=O)cc7-cc%10ccc%14OC)))OC)))ccn6)))))))))O InChI=1S/C19H15NO5/c1-23-17-10-6-7-20-16-11-8-13(22)12(21)5-4-9(11)15(14(10)16)18(24-2)19(17)25-3/h4-8H,1-3H3,(H,21,22) SKNSHDGCCINVFT-UHFFFAOYSA-N CC1CCCC2C(C1)C1CCCC3CCCC2C31 OC1CCCC2C(C1)C1NCCC3CCCC2C31 O=c1cccc2c(c1)-c1nccc3cccc-2c13 cOC;c=O;cnc;cO IMPPAT3_PHYID006699 CID_9884814 Isoimerubrine isoimerubrine CID_9884814 COc1cc2-c3nccc4c3c(-c2ccc1=O)c(OC)c(c4OC)OC COccc-cncccc6c-c9ccc%14=O)))))cOC))cc6OC)))OC InChI=1S/C20H17NO5/c1-23-14-9-12-10(5-6-13(14)22)16-15-11(7-8-21-17(12)15)18(24-2)20(26-4)19(16)25-3/h5-9H,1-4H3 LSZCTBVMSGTFLL-UHFFFAOYSA-N CC1CCC2C(CC1)C1CCCC3CCCC2C31 OC1CCC2C(CC1)C1NCCC3CCCC2C31 O=c1ccc2c(cc1)-c1nccc3cccc-2c13 cOC;cnc;c=O IMPPAT3_PHYID006700 CID_484757 Pallidol pallidol|Pallidol CID_484757 CHEMBL480462 CHEBI:76173 ZINC000032052445 SCHEMBL13169545 MolPort-039-338-753 Oc1cc(O)c2c(c1)[C@@H]1[C@H]([C@@H]2c2ccc(cc2)O)c2c([C@H]1c1ccc(cc1)O)c(O)cc(c2)O OcccO)ccc6)[C@@H][C@H][C@@H]5cccccc6))O))))))cc[C@H]5cccccc6))O))))))cO)ccc6)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1 YNVJOQCPHWKWSO-ZBVBGGFBSA-N C1CCC(C2C3CCCCC3C3C(C4CCCCC4)C4CCCCC4C23)CC1 C1CCC(C2C3CCCCC3C3C(C4CCCCC4)C4CCCCC4C23)CC1 c1ccc(C2c3ccccc3C3C(c4ccccc4)c4ccccc4C23)cc1 cO IMPPAT3_PHYID006701 CID_5282607 23-Methyl-tetracosanoic acid isopentacosanoic acid|Isopentacosanoic acid CID_5282607 CHEBI:165371 ZINC000033820167 SCHEMBL2804871 CC(CCCCCCCCCCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCCCCCCCCCC=O)O)))))))))))))))))))))))C InChI=1S/C25H50O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h24H,3-23H2,1-2H3,(H,26,27) MLLNAEIUHLSUPB-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID006702 CID_5318096 quadrangularin A quadrangularin a CID_5318096 CHEMBL2335820 CHEBI:76192 ZINC000033831635 SCHEMBL3652138 Oc1ccc(cc1)/C=C\1/c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O Occcccc6))/C=C/cccO)ccc6[C@H][C@@H]/9cccO)ccc6)O)))))))cccccc6))O)))))))O InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1 BIQMSWPBPAKGSE-PBSLAQMISA-N C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C(=C1c2ccccc2C(c2ccccc2)C1c1ccccc1)c1ccccc1 cO;c/C=C(/c)C IMPPAT3_PHYID006703 CID_12358447 delta-Amyrin delta-amyrin CID_12358447 CHEBI:63467 ZINC000033831761 MolPort-039-338-134 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6CC[C@@]%14%10C))))C)))))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 JOCIRBSYAYKMEF-YDPPSCFKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;CC(=C(C)C)C IMPPAT3_PHYID006704 CID_289805 Heptadecyl octadecanoate heptadecyl octadecanoate CID_289805 ZINC000100309732 SCHEMBL365930 CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCC InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3 GWFGDXZQZYMSMJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006705 CID_54259429 9-Methyloctadec-9-ene 9-methyl-octadec-9-ene|9-methyloctadec-9-ene CID_54259429 CCCCCCCCC=C(CCCCCCCC)C CCCCCCCCC=CCCCCCCCC))))))))C InChI=1S/C19H38/c1-4-6-8-10-12-14-16-18-19(3)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3 RCKXFWRCJBTHNQ-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID006706 CID_21637830 Tubuloside A tubuloside a|Tubuloside A CID_21637830 ZINC000255225312 SCHEMBL4044477 MolPort-039-339-099 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1 KZLDMAIXPXOZCX-BBQAUMBQSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID006707 CHEMSPIDER_8006900 Tubuloside B Tubuloside B O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)/C=C/c1ccc(c(c1)O)O O=COC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)C)))))))))/C=C/cccccc6)O))O InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1 HFJIGXAMJFDVFR-OMRKUVHCSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 c/C=C/C(=O)OC;CO[C@@H](C)OC;cO;CO;CC(=O)OC IMPPAT3_PHYID006708 CHEMSPIDER_10273262 Tubuloside C Tubuloside C OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C43H54O24/c1-18-35(60-19(2)45)37(61-20(3)46)40(63-22(5)48)43(59-18)67-38-36(66-31(53)11-8-23-6-9-25(49)27(51)14-23)30(17-58-41-34(56)33(55)32(54)29(16-44)64-41)65-42(39(38)62-21(4)47)57-13-12-24-7-10-26(50)28(52)15-24/h6-11,14-15,18,29-30,32-44,49-52,54-56H,12-13,16-17H2,1-5H3/b11-8+/t18-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1 DKEDPORDDYCQMG-PYILKZBMSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID006709 CHEMSPIDER_10273263 Tubuloside D Tubuloside D OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C43H54O23/c1-19-35(59-20(2)45)37(60-21(3)46)40(62-23(5)48)43(58-19)66-38-36(65-31(52)13-9-24-6-10-26(49)11-7-24)30(18-57-41-34(55)33(54)32(53)29(17-44)63-41)64-42(39(38)61-22(4)47)56-15-14-25-8-12-27(50)28(51)16-25/h6-13,16,19,29-30,32-44,49-51,53-55H,14-15,17-18H2,1-5H3/b13-9+/t19-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1 RXNLEZWNLDZDHM-FIYYNOMDSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID006710 CID_21629995 Tubuloside E tubuloside e|Tubuloside E CID_21629995 ZINC000255281967 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)C InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-17-3-7-19(34)8-4-17)22(14-32)44-31(29(28)43-16(2)33)41-12-11-18-5-9-20(35)21(36)13-18/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1 XWAGWSCLKIGRPW-RHHHWDBBSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID006711 CID_21629996 2-Acetylacteoside 2'-acetylacteoside CID_21629996 ZINC000085487047 MolPort-039-338-677 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)C InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1 ALERZNQPBWWLMW-OMRKUVHCSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID006712 CID_443327 Lamiide lamiide|Lamiide CID_443327 CHEBI:6362 ZINC000004102138 MolPort-001-741-205 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)O))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 VFYACENSDOLJGQ-SNONCDODSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID006713 CID_23815404 Lamiidoside lamiidoside|Lamiidoside CID_23815404 ZINC000038139490 MolPort-001-741-206 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)OC(=O)/C=C/c2ccc(cc2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)OC=O)/C=C/cccccc6))O))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O14/c1-25(34)16(39-17(29)8-5-12-3-6-13(28)7-4-12)9-26(35)14(22(33)36-2)11-37-24(21(25)26)40-23-20(32)19(31)18(30)15(10-27)38-23/h3-8,11,15-16,18-21,23-24,27-28,30-32,34-35H,9-10H2,1-2H3/b8-5+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1 NQXDDVZOWBZZHN-CRSYUQHVSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cO IMPPAT3_PHYID006714 CID_21582640 Phlomiol phlomiol CID_21582640 CHEMBL2048639 ZINC000084651850 SCHEMBL9057941 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H]([C@H]3O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H][C@H]5O))O))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16-,17+/m1/s1 QNOVPOGNFVHQOK-FXFRRNMTSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID006715 CID_95223135 methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate durantoside i CID_95223135 ZINC000067903011 MolPort-039-052-692 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)OC(=O)/C=C/c2ccccc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)OC=O)/C=C/cccccc6)))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1 YRARGBWFOYODHQ-IQHUSNMXSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC IMPPAT3_PHYID006716 CID_6443018 Durantoside II durantoside ii CID_6443018 ZINC000038143836 MolPort-039-052-693 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)OC(=O)/C=C/c2ccc(cc2)OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)OC=O)/C=C/cccccc6))OC)))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O14/c1-26(34)17(40-18(29)9-6-13-4-7-14(36-2)8-5-13)10-27(35)15(23(33)37-3)12-38-25(22(26)27)41-24-21(32)20(31)19(30)16(11-28)39-24/h4-9,12,16-17,19-22,24-25,28,30-32,34-35H,10-11H2,1-3H3/b9-6+/t16-,17+,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1 DVQVHBAATHWQAS-OALRNCSFSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID006717 CID_54584209 Colocynthin colocynthin CID_54584209 CHEMBL1765381 CHEBI:68916 ZINC000067910315 6984R18595 OC[C@H]1O[C@@H](OC2=C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@H][C@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 QKEJRKXVLGOJMB-YYBMGDPWSA-N CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 O=C1CC2=CCC3C4CCCC4CC(=O)C3C2C=C1OC1CCCCO1 CO;CC(=O)C(O[C@@H](C)OC)=CC;CC(=O)C;CC=C(C)C;C/C=C/C(C)=O;COC(C)=O IMPPAT3_PHYID006718 CID_122130491 [(E,6R)-6-[(2S,9R,13R,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate cucurbitacin CID_122130491 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)CC2([C@]1(C)CC(=O)[C@@]1(C2CC=C2C1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)CC[C@]5C)CC=O)[C@@]C6CC=CC6C[C@H]O)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19?,20-,21+,22?,25-,29?,30+,31-,32-/m0/s1 IXQKXEUSCPEQRD-LTWLCXHNSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID006719 CHEMSPIDER_4475953 Elaterin Elaterin CC(=O)OC(/C=C/C(=O)C([C@H]1C(O)CC2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2C1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)C[C@H]CO)CC[C@]5C)CC=O)[C@@][C@H]6CC=CC6C=CO)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19?,21?,22-,25-,29?,30+,31-,32?/m0/s1 NDYMQXYDSVBNLL-KLTCPQHYSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C;CC=C(O)C(=O)C IMPPAT3_PHYID006720 CID_101306940 Citrullonol citrullonol|citrullonol CID_101306940 CC(=C)C1CC=C(C2=C1C[C@@]1([C@]2(C)CC(=O)[C@H]2[C@H]1CC=C1[C@]2(C)CCC(C1(C)C)O)C)C CC=C)CCC=CC=C6C[C@@][C@]5C)CC=O)[C@H][C@H]6CC=C[C@]6C)CCCC6C)C))O)))))))))))))C)))))C InChI=1S/C30H42O2/c1-17(2)19-10-9-18(3)25-20(19)15-29(7)21-11-12-23-27(4,5)24(32)13-14-28(23,6)26(21)22(31)16-30(25,29)8/h9,12,19,21,24,26,32H,1,10-11,13-16H2,2-8H3/t19?,21-,24?,26-,28+,29+,30-/m1/s1 VFAMAEHGMCJTGJ-ULPRVXMNSA-N CC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CC2C2CCC3CCCCC3C12 O=C1CC2C3=C(CCC=C3)CC2C2CC=C3CCCCC3C12 C=C(C)C;CC1=CCCC(=C1C)C;CC(=O)C;CC=C(C)C;CO IMPPAT3_PHYID006721 CID_129837298 10,14-Dimethylhexadecan-14-ol-2-one 10, 14-dimethylhexadecan-14-ol-2-one|10,14-dimethylhexadecan-14-ol-2-one CID_129837298 CCC(CCCC(CCCCCCCC(=O)C)C)(O)C CCCCCCCCCCCCCCC=O)C)))))))))C)))))O)C InChI=1S/C18H36O2/c1-5-18(4,20)15-11-13-16(2)12-9-7-6-8-10-14-17(3)19/h16,20H,5-15H2,1-4H3 HBCOKXWSCUTWNK-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID006722 CID_129837302 11,14-Dimethylhexadecan-14-ol-2-one 11,14-dimethylhexadecan-14-ol-2-one CID_129837302 CCC(CCC(CCCCCCCCC(=O)C)C)(O)C CCCCCCCCCCCCCCC=O)C))))))))))C))))O)C InChI=1S/C18H36O2/c1-5-18(4,20)15-14-16(2)12-10-8-6-7-9-11-13-17(3)19/h16,20H,5-15H2,1-4H3 HLDJSYMTLGBSMO-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID006723 CID_69969 Docosyl acetate docosanyl acetate CID_69969 ZINC000059725401 CCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCOC=O)C InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24(2)25/h3-23H2,1-2H3 AWYRDXDPCQRJHE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006724 CID_441819 Cucurbitacin J cucurbitacin j CID_441819 SCHEMBL10307356 OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CC(C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C))O))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 FBGLZDYMEULGSX-IDZQOQCMSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 CC(=O)C(O)=CC;CC=C(C)C;CC(=O)C;CC(C)=O;CO IMPPAT3_PHYID006725 CID_70681229 Hexanorcucurbitacin I hexanorcucurbitacin i CID_70681229 CHEMBL2017892 ZINC000084587071 O[C@@H]1C[C@@]2([C@]([C@H]1C(=O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C O[C@@H]C[C@@][C@][C@H]5C=O)C)))C)CC=O)[C@@][C@H]6CC=C[C@H]6C=CC=O)C6C)C)))O))))))))C)))))C InChI=1S/C24H32O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,9,14,16-17,19,26-27H,8,10-11H2,1-6H3/t14-,16-,17+,19+,22+,23-,24+/m1/s1 YDJNVIWFYBBVAK-XDISOHHISA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;CC(C)=O;CC(=O)C;CC=C(C)C;CC(=O)C(O)=CC IMPPAT3_PHYID006726 CID_16747787 1,26-Hexacosanediol hexacosane-1,26-diol|1,26-hexacosanediol CID_16747787 SCHEMBL10772196 OCCCCCCCCCCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O2/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,1-26H2 IDELJCANVIPGPV-UHFFFAOYSA-N CO IMPPAT3_PHYID006727 CID_10249353 Nonyl palmitate nonyl hexadecanoate|Nonyl hexadecanoate CID_10249353 CHEBI:84062 SCHEMBL333285 CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC CCCCCCCCCCCCCCCC=O)OCCCCCCCCC InChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(26)27-24-22-20-18-10-8-6-4-2/h3-24H2,1-2H3 SDPZWRKQPQDSQW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006728 CID_102446088 8-p-Hydroxybenzylisovitexin 8-c-p-hydroxybenzoylisovitexin CID_102446088 ZINC000238766073 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(Cc2ccc(cc2)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cCcccccc6))O))))))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C28H26O11/c29-11-19-23(34)25(36)26(37)28(39-19)21-22(33)16(9-12-1-5-14(30)6-2-12)27-20(24(21)35)17(32)10-18(38-27)13-3-7-15(31)8-4-13/h1-8,10,19,23,25-26,28-31,33-37H,9,11H2/t19-,23-,25+,26-,28+/m1/s1 QSEKYEYPJACWFH-JVOWPQRDSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2c(Cc3ccccc3)cc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc IMPPAT3_PHYID006729 CID_5459060 (1S,4S,5R,6R,7R,8R,13S,17S,18S,19R)-8-[(Z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione quecellin CID_5459060 C/C(=C/C[C@H]1C(=O)OC2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)/C(C)C C/C=C/C[C@H]C=O)OC[C@@][C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))/CC)C InChI=1S/C27H38O7/c1-12(2)13(3)7-8-16-20-15(5)21(29)27(32)24-25(6)17(14(4)9-18(28)22(25)30)10-19(34-23(16)31)26(20,24)11-33-27/h7,9,12,15-17,19-22,24,29-30,32H,8,10-11H2,1-6H3/b13-7-/t15-,16-,17+,19?,20-,21-,22-,24-,25-,26+,27-/m1/s1 OLLSASRUNICQER-TVAMVDQESA-N CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 C/C=C(/C)C;COC(=O)C;CO;CO[C@@](O)(C)C;CC(=CC(=O)C)C IMPPAT3_PHYID006730 CID_23050675 p-Hydroxybenzylmethylether p-hydroxybenzylmethyl-ether|p-hydroxybenzylmethylether CID_23050675 SCHEMBL8389404 Oc1ccc(cc1)CCOCCc1ccc(cc1)O Occcccc6))CCOCCcccccc6))O InChI=1S/C16H18O3/c17-15-5-1-13(2-6-15)9-11-19-12-10-14-3-7-16(18)8-4-14/h1-8,17-18H,9-12H2 IGCQTZQTGKNFLX-UHFFFAOYSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCOCCC2CCCCC2)CC1 c1ccc(CCOCCc2ccccc2)cc1 cO;COC IMPPAT3_PHYID006731 CID_6441519 cucurbitacin I 2-O-beta-D-glucopyranoside 2-o-beta-d-glucopyranoside-cucurbitacin i|cucurbitacin i 2-o-beta-d-glucopyranosyl CID_6441519 CHEMBL1765380 CHEBI:68917 ZINC000067902915 MolPort-001-740-977 OC[C@H]1O[C@@H](OC2=C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1 LIIOJBIJVPGVGO-JZZAZZIQSA-N CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 O=C1CC2=CCC3C4CCCC4CC(=O)C3C2C=C1OC1CCCCO1 CO;CC(=O)C(O[C@@H](C)OC)=CC;CC=C(C)C;CC(=O)C;C/C=C/C(C)=O IMPPAT3_PHYID006732 CID_74822 1-Heptacosanol 1-heptacosanol|heptacosan-1-ol|heptacosanol CID_74822 CHEBI:133981 ZINC000062238216 VO02AJN4KP SCHEMBL15346 CCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3 ULCZGKYHRYJXAU-UHFFFAOYSA-N CO IMPPAT3_PHYID006733 CID_13833114 Codisterol codisterol|codisterol CID_13833114 ZINC000034164739 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]C=C)C))C))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 IBAFJAONJZIYIT-ZRUUVFCLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID006734 CID_12308937 24xi-Methyllathosterol 24ξ-methyllathosterol|24xi-methyllathosterol|24 ξ-methyllathosterol|24ξ-methyl-lathosterol CID_12308937 O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(C(C)C)C)C)C)C O[C@H]CC[C@][C@H]C6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCC)C))C))))C))))))C)))))))))C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19?,20-,21+,22+,24-,25+,26+,27+,28-/m1/s1 PUGBZUWUTZUUCP-ADDTZLEASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID006735 CID_3083616 Fraxidin fraxidin CID_3083616 CHEMBL2334351 CHEBI:81120 ZINC000002566165 SCHEMBL3190311 MolPort-000-882-098 COc1c(OC)cc2c(c1O)oc(=O)cc2 COccOC))cccc6O))oc=O)cc6 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 QNFBKOHHLAWWTC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;coc;c=O IMPPAT3_PHYID006736 CID_6427303 24-Ethyl-25-dehydrolophenol acetate, 24-beta 24-beta-ethyl-25-(27)-dehydrolophenol CID_6427303 CC[C@@H](C(=C)C)CCC(C1CCC2C1(C)CCC1C2=CC[C@@H]2C1(C)CCC([C@H]2C)OC(=O)C)C CC[C@@H]C=C)C))CCCCCCCC5C)CCCC6=CC[C@@H]C6C)CCC[C@H]6C))OC=O)C)))))))))))))))))))C InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h12,21-22,24,26-30H,2,9-11,13-19H2,1,3-8H3/t21?,22-,24+,26?,27-,28?,29?,30?,31?,32?/m0/s1 UACMKUJYWHZEHR-MSKZTLAISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID006737 CID_15606 Methyl nonanoate methyl nonanoate CID_15606 CHEBI:44499 ZINC000002039285 7XKD6QOH68 SCHEMBL309872 MolPort-001-787-814 CCCCCCCCC(=O)OC CCCCCCCCC=O)OC InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3 IJXHLVMUNBOGRR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006738 CID_5364953 2-Decen-1-ol, (Z)- (z)-2-decen-1-ol|(z)-2-decenol CID_5364953 ZINC000085432450 SCHEMBL3491409 CCCCCCC/C=C\CO CCCCCCC/C=C\CO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8- QOPYYRPCXHTOQZ-HJWRWDBZSA-N C/C=C\C;CO IMPPAT3_PHYID006739 CID_679 Dimethyl sulfoxide dimethyl sulfoxide CID_679 CHEMBL504 CHEBI:28262 ZINC000005224188 YOW8V9698H SCHEMBL59 MolPort-002-317-295 CS(=O)C CS=O)C InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N CS(C)=O IMPPAT3_PHYID006740 CID_5352808 3,6-Nonadienal (z,z)-3,6-nonadienol CID_5352808 CHEBI:80444 ZINC000014614317 SCHEMBL2597474 MolPort-022-366-235 O=CC/C=C\C/C=C\CC O=CC/C=C\C/C=C\CC InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- FIDBXHOCOXRPRO-CWWKMNTPSA-N CC=O;C/C=C\C IMPPAT3_PHYID006741 CID_5362720 cis-6-Nonenal (z)-6-nonenal|cis-6-nonenal|Cis-6-nonenal CID_5362720 CHEBI:142591 ZINC000005227006 D8027Y6086 SCHEMBL580567 MolPort-001-793-747 O=CCCCC/C=C\CC O=CCCCC/C=C\CC InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3- RTNPCOBSXBGDMO-ARJAWSKDSA-N CC=O;C/C=C\C IMPPAT3_PHYID006742 CID_6434541 (3Z,6Z)-3,6-Nonadien-1-ol (3z,6e)-3,6-nonadien-1-ol|(all-z)-3,6-nonadien-1-ol CID_6434541 ZINC000014614333 8J66AVE64W SCHEMBL88349 OCC/C=C\C/C=C\CC OCC/C=C\C/C=C\CC InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6- PICGPEBVZGCYBV-CWWKMNTPSA-N CO;C/C=C\C IMPPAT3_PHYID006743 CID_124879 Schottenol glucoside 3-o-beta-d-glucopyranoside-stigmast-7-en-3-ol CID_124879 ZINC000095918779 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 XWPUVGRUJWXYTP-PYUVDJBBSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID006744 CID_25203312 (2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate β-(pyrazol-1-yl)-l-alanine CID_25203312 CHEBI:57747 ZINC000000895518 SCHEMBL503649 MolPort-002-499-440 [O-]C(=O)[C@H](Cn1cccn1)[NH3+] [O-]C=O)[C@H]Cncccn5))))))[NH3+] InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 PIGOPELHGLPKLL-YFKPBYRVSA-N C1CCCC1 C1CNNC1 c1cn[nH]c1 CC(=O)[O-];cnn(C)c;C[NH3+] IMPPAT3_PHYID006745 CID_10256668 (13Z)-beta-Carotene neo-β-carotene b|13-cis-β-carotene|neo-β-carotene b CID_10256668 CHEMBL3774468 ZINC000139457866 8BK6YA62H6 SCHEMBL5316237 C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+ OENHQHLEOONYIE-MZMZTKINSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=C(C)C)C)C)C IMPPAT3_PHYID006746 CID_156288 4-Oxononanal 4-oxononanal|4-oxononanal|4-oxo-nonanal CID_156288 CHEBI:171761 SCHEMBL1866128 CCCCCC(=O)CCC=O CCCCCC=O)CCC=O InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3 MGOKSQNXXRPCMD-UHFFFAOYSA-N CC=O;CC(C)=O IMPPAT3_PHYID006747 CID_10702081 5-Pentyltetrahydrofuran-2-ol 2-hydroxy-5-pentyltetrahydrofuran|2-hydroxy-5-pentyltetrahydrofuran CID_10702081 SCHEMBL6423756 CCCCCC1CCC(O1)O CCCCCCCCCO5)O InChI=1S/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3 FAPYUVKMJWJMEH-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC(O)C IMPPAT3_PHYID006748 CID_129847688 2-Phenetyloxy-5-pentyltetrahydrofuran 2-phenetyloxy-5-pentyltetrahydrofuran|2-phenetyloxy-5-pentyltetrahydrofuran CID_129847688 CCCCCC1CCC(O1)Oc1ccccc1OCC CCCCCCCCCO5)Occcccc6OCC InChI=1S/C17H26O3/c1-3-5-6-9-14-12-13-17(19-14)20-16-11-8-7-10-15(16)18-4-2/h7-8,10-11,14,17H,3-6,9,12-13H2,1-2H3 QKTOMOAZHKTCIW-UHFFFAOYSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCO2)CC1 c1ccc(OC2CCCO2)cc1 cOC(C)OC;cOC IMPPAT3_PHYID006749 CID_6429320 (2S,4aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 4,11-Selinadiene|4,ll-selinadiene|4,11-Selinadiene CID_6429320 ZINC000085598982 CC(=C)[C@H]1CC[C@]2(C(=C(C)CCC2)C1)C CC=C)[C@H]CC[C@]C=CC)CCC6))))C6))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3/t13-,15-/m0/s1 MOTCYZHGMCNNRH-ZFWWWQNUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID006750 CID_522514 2,6,6-Trimethyl-2-vinyltetrahydropyran 2-ethenyltetrahydro-2,6,6-trimethyl-2h-pyran|2,6,6-trimethyl-2-vinyltetrahydropyran|2,2,6-trimethyl-6-vinyltetrahydropyran|linaloyl oxide|2,2,6-trimethyl-2-vinyl-tetrahydropyran|2,6,6-trimethyl-2-vinyl tetrahydropyran CID_522514 CHEBI:132848 V3824Q785M SCHEMBL583643 C=CC1(C)CCCC(O1)(C)C C=CCC)CCCCO6)C)C InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3 NETOHYFTCONTDT-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;C=CC IMPPAT3_PHYID006751 CID_6430738 cis-Limonene 1,2 oxide cis-limonene 1,2 oxide CID_6430738 CCC[C@H](C(C)C)CCC(OC)C CCC[C@H]CC)C))CCCOC))C InChI=1S/C12H26O/c1-6-7-12(10(2)3)9-8-11(4)13-5/h10-12H,6-9H2,1-5H3/t11?,12-/m0/s1 YQGNBRBNPIBBRC-KIYNQFGBSA-N COC IMPPAT3_PHYID006752 CID_269494 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid 6-methylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid CID_269494 SCHEMBL352543 OC(=O)C1C2C=CC(C1C)C2 OC=O)CCC=CCC6C))C5 InChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11) SSVKYZDOIWXDIO-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 CC(=O)O;CC=CC IMPPAT3_PHYID006753 CID_101097 1-Butene, 2-methyl-4-[(3-methyl-2-butenyl)oxy]- 2-methyl-4[(3-methyl-2-butenyl)oxy]-1-butene CID_101097 ZINC000005158808 SCHEMBL11135438 CC(=C)CCOCC=C(C)C CC=C)CCOCC=CC)C InChI=1S/C10H18O/c1-9(2)5-7-11-8-6-10(3)4/h6H,1,5,7-8H2,2-4H3 SBKPSGLYGQUMEX-UHFFFAOYSA-N C=C(C)C;COC;CC=C(C)C IMPPAT3_PHYID006754 CID_108662 6-Octenal, 7-methyl-3-methylene- exo-isocitral CID_108662 SCHEMBL8347185 O=CCC(=C)CCC=C(C)C O=CCC=C)CCC=CC)C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,8H,3-4,6-7H2,1-2H3 ODULZPPCXSTHDT-UHFFFAOYSA-N CC=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006755 CID_6428928 3,6-Octadienal, 3,7-dimethyl- isogeranial CID_6428928 CHEBI:171914 SCHEMBL228318 O=CC/C(=C/CC=C(C)C)/C O=CC/C=C/CC=CC)C)))))/C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+ OJLMARCQPSGYNE-UXBLZVDNSA-N CC=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID006756 CID_11008146 iso-Isopulegol iso-isopulegol|iso-isopulelgol|iso-Isopulegol CID_11008146 ZINC000012153979 SCHEMBL5043480 C[C@@H]1CC[C@@H]([C@H](C1)O)C(=C)C C[C@@H]CC[C@@H][C@H]C6)O))C=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 ZYTMANIQRDEHIO-BBBLOLIVSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID006757 CID_79036 Isopiperitenone isopiperitenone|Isopiperitenone|Isopiperitenone|iso-piperitenone CID_79036 CHEBI:50110 SCHEMBL300586 CC1=CC(=O)C(CC1)C(=C)C CC=CC=O)CCC6))C=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3 SEZLYIWMVRUIKT-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C;C=C(C)C IMPPAT3_PHYID006758 CID_61781 (S)-p-Mentha-1,8-dien-10-yl acetate 1,8-p-menthadien-9-yl-acetate|limonen-10-yl acetate CID_61781 SCHEMBL3505672 CC(=O)OCC(=C)C1CCC(=CC1)C CC=O)OCC=C)CCCC=CC6))C InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3 BCTDJPZNMXPMIA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006759 CID_821434 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one merancin hydrate|meranzin hydrate|Merancin hydrate|Meranzin hydrate CID_821434 ZINC000000338310 MolPort-035-705-774 COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2 COcccccc6C[C@@H]CO)C)C))O))))oc=O)cc6 InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1 KGGUASRIGLRPAX-LBPRGKRZSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CO;coc;c=O IMPPAT3_PHYID006760 CID_10211 Byakangelicin byakangelicin|byakangelicine CID_10211 CHEMBL508648 CHEBI:3250 ZINC000000898098 LE80Z850I1 MolPort-006-069-353 COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O COccccoc5ccc9ccc=O)o6))))))OC[C@H]CO)C)C))O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 PKRPFNXROFUNDE-LLVKDONJSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;CO IMPPAT3_PHYID006761 CID_1803558 Meranzin merancin|meranzin|Merancin|Meranzin CID_1803558 ZINC000002154253 SCHEMBL14315527 MolPort-029-887-058 COc1ccc2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2 COcccccc6C[C@@H]OC3C)C))))))oc=O)cc6 InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1 LSZONYLDFHGRDP-LBPRGKRZSA-N CC1CCC2CCCC(CC3CC3)C2C1 OC1CCC2CCCC(CC3CO3)C2O1 O=c1ccc2cccc(CC3CO3)c2o1 cOC;C[C@@H]1OC1(C)C;coc;c=O IMPPAT3_PHYID006762 CID_473252 Isomeranzin isomeranzin|Isomeranzin CID_473252 CHEMBL1718459 ZINC000005962466 MolPort-029-887-086 COc1ccc2c(c1CC(=O)C(C)C)oc(=O)cc2 COcccccc6CC=O)CC)C)))))oc=O)cc6 InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3 OMOYQLRHKFGVGN-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC(C)=O;coc;c=O IMPPAT3_PHYID006763 CID_3055167 Byakangelicol byakangelicol CID_3055167 CHEMBL1934196 CHEBI:80800 ZINC000013380841 MolPort-039-052-334 COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H]1OC1(C)C COccccoc5ccc9ccc=O)o6))))))OC[C@H]OC3C)C InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 ORBITTMJKIGFNH-LLVKDONJSA-N CC1CCC2CC3CCCC3C(CCC3CC3)C2C1 OC1CCC2CC3CCOC3C(OCC3CO3)C2O1 O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1 cOC;coc;c=O;C[C@H]1OC1(C)C IMPPAT3_PHYID006764 CID_68077 Tangeretin ponkanetin|tangeretin|Ponkanetin|Tangeretin|Flavone, 4',5,6,7,8-pentamethoxy|tangeritin CID_68077 CHEMBL73930 CHEBI:9400 ZINC000001531699 I4TLA1DLX6 SCHEMBL19740 MolPort-001-741-167 COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 ULSUXBXHSYSGDT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006765 CID_9796891 Epoxyaurapten epoxyaurapten CID_9796891 C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC1OC1(C)C C/C=C\COcccccc6)oc=O)cc6))))))))))))/CCCOC3C)C InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3/b13-10+ KJDXYWIMMJVFLH-JLHYYAGUSA-N CC1CCC2CCC(CCCCCCC3CC3)CC2C1 OC1CCC2CCC(OCCCCCC3CO3)CC2O1 O=c1ccc2ccc(OCC=CCCC3CO3)cc2o1 C/C=C(\C)C;cOC;coc;c=O;CC1OC1(C)C IMPPAT3_PHYID006766 CID_9946625 Epoxybergamottin epoxybergamottin CID_9946625 CHEMBL1957147 CHEBI:171796 MolPort-044-561-635 C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC1OC1(C)C C/C=C\COccccoc5ccc9ccc=O)o6))))))))))))))))/CCCOC3C)C InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+ OOKSPQLCQUBEKU-MDWZMJQESA-N CC1CCC2C(C1)CC1CCCC1C2CCCCCCC1CC1 OC1CCC2C(CC3OCCC3C2OCCCCCC2CO2)O1 O=c1ccc2c(OCC=CCCC3CO3)c3ccoc3cc2o1 C/C=C(\C)C;cOC;coc;c=O;CC1OC1(C)C IMPPAT3_PHYID006767 CID_358832 Demethylnobiletin 5-demethyl-nobiletin|5-demethylnobiletin|5-hydroxy-6,7,8,3',4'-pentamethoxyflavone|5-o-demethyl-nobiletin|5-o-desmethylnobiletin|demethylnobiletin|5-O-desmethylnobiletin|5-O-dimethylnobiletin|5-hydroxy-6,7,8,3',4'-pentamethoxyflavone CID_358832 CHEMBL75978 CHEBI:175933 ZINC000001614079 OGE0V42MOT SCHEMBL1764120 MolPort-003-665-803 COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 DOFJNFPSMUCECH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID006768 CID_10043694 Cnidicin cnidicin CID_10043694 CHEMBL1710181 ZINC000013323006 MolPort-047-581-961 CC(=CCOc1c2occc2c(c2c1oc(=O)cc2)OCC=C(C)C)C CC=CCOccoccc5ccc9oc=O)cc6))))))OCC=CC)C)))))))))))))))C InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3 HJMDOAWWVCOEDW-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;cOC;coc;c=O IMPPAT3_PHYID006769 CID_6440422 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen 5-geranyloxy-8-methoxy-psoralen CID_6440422 CHEMBL1934195 CHEBI:174907 COc1c2occc2c(c2c1oc(=O)cc2)OC/C=C(/CCC=C(C)C)\C COccoccc5ccc9oc=O)cc6))))))OC/C=C/CCC=CC)C)))))\C InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ OQHQALGVQDTJDN-XNTDXEJSSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID006770 CID_5471349 Bergamottin alpha bergamottin|bergamotin|bergamottin|bergamottin(5-geranyloxy psoralen)|bergamottin(5-geranyloxy psoralen)|bergamotin|bergamotin|bergamotine|Bergamottin CID_5471349 CHEMBL1078442 CHEBI:70476 ZINC000001658570 JMU611YFRB SCHEMBL569529 MolPort-000-881-227 C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C C/C=C\COccccoc5ccc9ccc=O)o6))))))))))))))))/CCC=CC)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ DBMJZOMNXBSRED-OQLLNIDSSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 C/C=C(\C)C;cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID006771 CID_179651 Limonin limonin|Limonin|dictamnolactone|obaculactone CID_179651 CHEMBL517449 CHEBI:16226 ZINC000004096134 L0F260866S SCHEMBL320315 MolPort-001-742-490 O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C O=COC[C@][C@H]C6)OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 KBDSLGBFQAGHBE-MSGMIQHVSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID006772 CID_5281166 Jasmonic acid (-)-jasmonic-acid|jasmonic acid|Jasmonic acid|(-)-jasmonic acid CID_5281166 CHEMBL449572 CHEBI:18292 ZINC000004492883 6RI5N05OWW SCHEMBL114054 MolPort-003-941-834 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O CC/C=C\C[C@@H][C@H]CCC5=O))))CC=O)O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 ZNJFBWYDHIGLCU-HWKXXFMVSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C\C;CC(=O)C;CC(=O)O IMPPAT3_PHYID006773 CID_83489 Eriocitrin eriocitrin CID_83489 CHEMBL2165586 CHEBI:28709 ZINC000008234294 AS293HR5XQ SCHEMBL750974 MolPort-003-933-516 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O[C@@H][C@@H]O)[C@H]OcccO)ccc6)O[C@@H]CC6=O)))cccccc6)O))O)))))))))))))O[C@@H][C@H]6O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 OMQADRGFMLGFJF-MNPJBKLOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID006774 CID_6441377 5-Geranyloxy-7-methoxycoumarin 5-geranyloxy-7-methoxy coumarin CID_6441377 CHEMBL4176013 CHEBI:174428 ZINC000002558139 SCHEMBL1714204 COc1cc(OC/C=C(/CCC=C(C)C)\C)c2c(c1)oc(=O)cc2 COcccOC/C=C/CCC=CC)C)))))\C)))))ccc6)oc=O)cc6 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ WXUOSNJWDJOHGW-XNTDXEJSSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C/C=C(/C)C;CC=C(C)C;coc;c=O IMPPAT3_PHYID006775 CID_7172 Synephrine synephrine|Synephrine CID_7172 CHEMBL33720 CHEBI:29081 PEG5DP7434 SCHEMBL146500 MolPort-023-221-543 CNCC(c1ccc(cc1)O)O CNCCcccccc6))O)))))O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;cO;CO IMPPAT3_PHYID006776 CID_11079623 5-Hydroxyauranetin 5-hydroxyauranetin|5-hydroxyauranetin CID_11079623 CHEMBL504047 CHEBI:175931 ZINC000014437235 SCHEMBL4066374 COc1ccc(cc1)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC COcccccc6))coccOC))cOC))ccc6c=O)c%10OC)))))O))OC InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3 KBYYZSYVUWCARH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID006777 CID_10643 Auranetin 3,6,7,8,4'-pentamethoxyflavone|auranetin|auranetin CID_10643 CHEBI:175776 ZINC000002036726 6532ZBU2J5 COc1ccc(cc1)c1oc2c(OC)c(OC)c(cc2c(=O)c1OC)OC COcccccc6))coccOC))cOC))ccc6c=O)c%10OC))))))OC InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3 DGNOHOXRWCCDLK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID006778 CID_442456 Poncirin poncirin|Poncirin CID_442456 CHEMBL451050 CHEBI:66773 ZINC000008234320 8MUY4P95B4 SCHEMBL123069 MolPort-003-939-146 OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6))OC))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 NLAWPKPYBMEWIR-SKYQDXIQSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID006779 CID_13857953 Deacetylnomilin deacetylnomilin|isolimonin CID_13857953 O=C1CC(O)C2(C(C(O1)(C)C)CC(=O)C1(C2CCC2(C31OC3C(=O)OC2c1ccoc1)C)C)C O=CCCO)CCCO7)C)C))CC=O)CC6CCCC6OC3C=O)OC7cccoc5)))))))))))C)))))C)))))C InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3 HWAJASVMTDEFJN-UHFFFAOYSA-N CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1CCC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 COC(=O)C;CO;CC(=O)C;CC12CCOC(=O)C1O2;coc IMPPAT3_PHYID006780 CID_101601415 3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid deacetylnomilinic acid|deacetylnomilinic acids|Deacetylnomilinic acid|deacetylnomilinic acids CID_101601415 OC(=O)CC([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C)O OC=O)CC[C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))O InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15+,16?,19+,20-,23+,24-,25+,26-/m1/s1 OZOFRBKHLATMMU-MKBHYRRPSA-N CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13 OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12 O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13 CC(=O)O;CO;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID006781 CID_439577 Desmosterol desmosterol|24-dehydrocholesterol CID_439577 CHEMBL455876 CHEBI:17737 ZINC000003876073 ANP93865R8 SCHEMBL156561 MolPort-003-941-119 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=CC)C)))))C))))))C))))))))C6))C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 AVSXSVCZWQODGV-DPAQBDIFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID006782 CID_441801 Ichangin ichangin CID_441801 CHEBI:5860 ZINC000004097784 O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C(O)(C)C O=COC[C@][C@H]C6)O))[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))))CO)C)C InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 GNNAZOFNKOMONV-MSGMIQHVSA-N CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4)OC(O)C4OC243)CO1 O=C1CCC2(CCC(=O)C3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1 COC(=O)C;CO;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID006783 CID_76315917 (3R)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid nomilinic acid CID_76315917 CHEMBL2269933 ZINC000103293798 OC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C OC=O)C[C@H][C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))OC=O)C InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1 ZIKZPLSIAVHITA-GBCWXVSRSA-N CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13 OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12 O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13 CC(=O)O;CC(=O)OC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc;CO IMPPAT3_PHYID006784 CID_24820753 Limonin 17-beta-D-glucopyranoside limonin-17-beta-d-glucopyranoside|limonin-17beta-d-glucoside|17-β-d-glucopyranosides of limonin CID_24820753 CHEBI:16063 ZINC000087493118 9553Q8Z7PF OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]43COC(=O)C[C@@H]4OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@]C)CC[C@H][C@@][C@]6O[C@@H]3C=O)O)))))C)C=O)C[C@@H][C@@]6COC=O)C[C@@H]6OC9C)C)))))))))))))))))ccocc5)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 FYIKIBQJAJRKQM-WNCNYDOCSA-N CC1CCC23C(CCC2CC(C)C2C3CCC(C(CC3CCCCC3)C3CCCC3)C23CC3)C1 OC1CC2OCC3CC(O)C4C(CCC(C(OC5CCCCO5)C5CCOC5)C45CO5)C32CO1 O=C1CC2OCC3CC(=O)C4C(CCC(C(OC5CCCCO5)c5ccoc5)C45CO5)C32CO1 CO;CO[C@@H](C)OC;C[C@]1(C)O[C@@H]1C(=O)O;CC(=O)C;COC(=O)C;COC;coc IMPPAT3_PHYID006785 CID_24721278 7-[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one neodiosmin CID_24721278 OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]OCOcccO)ccc6)occc6=O)))cccccc6)O))OC))))))))))))))C[C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26?,27-,28?/m0/s1 VCCNKWWXYVWTLT-LOYITBPBSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cOC(C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID006786 CID_72320 Nomilin nomilin|Nomilin CID_72320 CHEBI:7609 ZINC000004097787 DRM0753K4T SCHEMBL691775 MolPort-039-052-299 CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C CC=O)O[C@H]CC=O)OC[C@H][C@@]7C)[C@H]CC[C@@][C@][C@@]6C=O)C%10))C))O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))))C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1 KPDOJFFZKAUIOE-WNGDLQANSA-N CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 O=C1CCC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 coc;CC(=O)OC;COC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;CC(=O)C IMPPAT3_PHYID006787 CID_82336 Methyl 2-(dimethylamino)benzoate methyl-n,n-dimethyl-anthranilate CID_82336 ZINC000001632744 77LQP0681T SCHEMBL43644 MolPort-006-119-260 COC(=O)c1ccccc1N(C)C COC=O)cccccc6NC)C InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 ZCNSBHAIPOWHJE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cN(C)C IMPPAT3_PHYID006788 CID_6430759 2-trans-6-cis-Dodecadienal trans-2-cis-6-dodecadienal|(e,z)-2,6-dodecadienal CID_6430759 CHEBI:171893 ZINC000025695874 6CPL2532NR SCHEMBL2519008 CCCCC/C=C\CC/C=C/C=O CCCCC/C=C\CC/C=C/C=O InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+ VPEGROOEBNSCCL-JFEAUALZSA-N C/C=C\C;C/C=C/C=O IMPPAT3_PHYID006789 CID_5283366 2-Tetradecenal (e)-2-tetradecenal|(e)-2- tetradecenal|2e-tetradecenal* CID_5283366 CHEMBL2228453 ZINC000002517153 USP752EG6P SCHEMBL1737941 CCCCCCCCCCC/C=C/C=O CCCCCCCCCCC/C=C/C=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+ WHOZNOZYMBRCBL-OUKQBFOZSA-N C/C=C/C=O IMPPAT3_PHYID006790 CID_84880 (+)-trans-Myrtanol trans-Myrtanol CID_84880 ZINC000005455624 YHK8Y852SC SCHEMBL2466197 OC[C@@H]1CC[C@@H]2C[C@H]1C2(C)C OC[C@@H]CC[C@@H]C[C@H]6C4C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 LDWAIHWGMRVEFR-DJLDLDEBSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID006791 CID_25612 9-Decen-1-OL 9-decen-1-ol|9-decenol|dec-9-en-1-ol|9-Decen-1-OL CID_25612 CHEMBL3183198 CHEBI:166839 ZINC000001680237 475HH49270 SCHEMBL41735 MolPort-001-769-701 OCCCCCCCCC=C OCCCCCCCCC=C InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2 QGFSQVPRCWJZQK-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID006792 CID_54135459 1,6,10-Dodecatrien-3-ol 1,6,10-dodecatrien-3-ol|1.6.10-dodecatrien-3-ol|1,6,10-Dodecatrien-3-ol CID_54135459 SCHEMBL1834214 CC=CCCC=CCCC(C=C)O CC=CCCC=CCCCC=C))O InChI=1S/C12H20O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3 NXJIRNVLVAPDED-UHFFFAOYSA-N CC=CC;C=CC;CO IMPPAT3_PHYID006793 CID_557019 9-Eicosyne 9-icosyne|9-eicosyne CID_557019 SCHEMBL7705498 CCCCCCCCCCC#CCCCCCCCC CCCCCCCCCCC#CCCCCCCCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-17,19H2,1-2H3 ARULVMGJDAAVBD-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID006794 CID_527144 P-Menth-1-en-9-yl acetate p-menth-1-en-9-yl acetate|p-menth-1-ene-9-yl acetate CID_527144 CHEBI:172039 QLZ5AAU20V SCHEMBL309490 CC(=O)OCC(C1CCC(=CC1)C)C CC=O)OCCCCCC=CC6))C)))))C InChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3 QUHIXSUMNSRNNP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID006795 CID_6508206 (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene a-humulene|alpha-humulene*|α –humulene|α-humulene d|α-humulenea CID_6508206 SCHEMBL4211642 MolPort-046-693-508 C/C/1=C/CC(C)(C)/C=C\C/C(=C\CC1)/C C/C=C/CCC)C)/C=C\C/C=C\CC\%11)))/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10- FAMPSKZZVDUYOS-KXWHQPPKSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCC=CCCC=CC1 C/C=C(/C)C;C/C=C\C IMPPAT3_PHYID006796 CID_524266 Bicyclo[2.2.1]heptan-1-ol norbornanol CID_524266 ZINC000013551130 SCHEMBL155349 MolPort-027-948-901 OC12CCC(C2)CC1 OCCCCC5)CC6 InChI=1S/C7H12O/c8-7-3-1-6(5-7)2-4-7/h6,8H,1-5H2 NIZFPIBTGJOVRT-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID006797 CID_70688501 Isohesperidin isohesperidin CID_70688501 CHEMBL2058850 ZINC000084689141 COc1ccc(cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O COcccccc6O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)42-17-5-11(3-4-15(17)38-2)16-8-14(31)20-13(30)6-12(29)7-18(20)41-16/h3-7,10,16,19,21-30,32-37H,8-9H2,1-2H3/t10-,16-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 KGLNDYQQXNMWCQ-GBWQQRHQSA-N CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCCCC12 O=C1CC(c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)Oc2ccccc21 cC(=O)C;cOC;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;CO IMPPAT3_PHYID006798 CID_107971 Daidzin daidzein-7-glucoside|daidzin|Daidzein-7-glucoside|Daidzin CID_107971 CHEMBL486422 CHEBI:42202 ZINC000004098610 4R2X91A5M5 SCHEMBL315373 MolPort-000-002-994 OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 KYQZWONCHDNPDP-QNDFHXLGSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID006799 CID_5281377 Genistin glucoside of genistein|Genistein-7-0-glucoside|genistein-7-0-glucoside|genistin|Genistin CID_5281377 CHEMBL486625 CHEBI:27514 ZINC000004097913 1POG3SCN5T SCHEMBL62148 MolPort-001-740-608 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 ZCOLJUOHXJRHDI-CMWLGVBASA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID006800 CID_44586193 Ichanexic acid ichanexic acid CID_44586193 CHEMBL491264 O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(OC1=O)O)C)C)C(O)(C)C O=COC[C@][C@H]C6)O))[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7C=CCOC5=O)))O))))))))))C)))))C))))CO)C)C InChI=1S/C26H32O11/c1-22(2,33)13-8-14(27)24(4)12(25(13)10-34-16(29)9-15(25)28)5-6-23(3)18(11-7-17(30)35-20(11)31)36-21(32)19-26(23,24)37-19/h7,12-13,15,17-19,28,30,33H,5-6,8-10H2,1-4H3/t12-,13-,15-,17?,18-,19+,23-,24-,25+,26+/m0/s1 GNHQKMSKORXBRT-OKRPZFHJSA-N CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3C)CC(C)C3CC321 OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4O)OC(O)C4OC243)CO1 O=C1CCC2(CCC(=O)C3C2CCC2C(C4=CCOC4=O)OC(=O)C4OC423)CO1 COC(=O)C;CO;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;CC1=CC(O)OC1=O IMPPAT3_PHYID006801 CID_101601468 Citrusin A citrusin a CID_101601468 CHEBI:175979 OC/C=C/c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO OC/C=C/cccccc6)OC)))OCCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O))CO InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1 WHKMPWQXESJAPI-DTFCWUHSSA-N C1CCC(CCCC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OCCC2CCC(OC3CCCCO3)CC2)CC1 c1ccc(OCCc2ccc(OC3CCCCO3)cc2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC IMPPAT3_PHYID006802 CID_11972318 (2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol citrusin b CID_11972318 SCHEMBL7641595 OC/C=C/c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO OC/C=C/cccOC))ccc6)OC)))OCCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O))CO InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20?,21-,22?,23-,24+,25-,27-/m1/s1 XMGKCJUCYBLMBY-ONCYFVLKSA-N C1CCC(CCCC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OCCC2CCC(OC3CCCCO3)CC2)CC1 c1ccc(OCCc2ccc(OC3CCCCO3)cc2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC IMPPAT3_PHYID006803 CID_3084296 Eugenyl glucoside citrusin c|eugenyl glucoside|eugenyl glucoside|eugenol glucoside CID_3084296 CHEMBL463487 ZINC000013509247 TF6DX3Y0J8 SCHEMBL3613061 MolPort-001-740-569 C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 VADSVXSGIFBZLI-IBEHDNSVSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 C=CC;cOC;cO[C@@H](C)OC;CO IMPPAT3_PHYID006804 CID_131752609 Citrusin D citrusin d CID_131752609 CHEBI:175342 OCC1OC(OC/C=C\c2ccc(c(c2)OC)O)C(C(C1O)O)O OCCOCOC/C=C\cccccc6)OC)))O)))))))))CCC6O))O))O InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2- JOIDTHZGWZZGMU-IHWYPQMZSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCOC2CCCCO2)CC1 C(=Cc1ccccc1)COC1CCCCO1 CO;COC(OC)C;c/C=C\C;cOC;cO IMPPAT3_PHYID006805 CID_5280372 Coniferin coniferin|coniferin CID_5280372 CHEMBL459056 CHEBI:16220 ZINC000013132552 M6616XLU2J SCHEMBL321115 MolPort-001-741-026 OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/cccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 SFLMUHDGSQZDOW-FAOXUISGSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC IMPPAT3_PHYID006806 CID_21591456 Eremoligenol eremoligenol|Eremoligenol CID_21591456 ZINC000006037474 SCHEMBL20488720 C[C@H]1CCC=C2[C@]1(C)C[C@@H](CC2)C(O)(C)C C[C@H]CCC=C[C@]6C)C[C@@H]CC6))CO)C)C InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13+,15+/m0/s1 MQWIFDHBNGIVPO-NJZAAPMLSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;CO IMPPAT3_PHYID006807 CID_6430758 delta-9,10-Eremophilen-11-ol δ9-10-eremophilen-11-ol CID_6430758 OCC(=C)C1CCC2C(C1)(C)C(C)CCC2 OCC=C)CCCCCC6)C)CC)CCC6 InChI=1S/C15H26O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h12-14,16H,1,4-10H2,2-3H3 YFKUAXRWMHKXSN-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;C=C(C)C IMPPAT3_PHYID006808 CID_141999 cis-p-2-Menthen-1-ol cis-p-menthen-1-ol|cis-p-2-menthen-1-ol|cis-p-2-Menthen-1-ol CID_141999 SCHEMBL8227904 OC1CCC(C=C1)C(C)(C)C OCCCCC=C6))CC)C)C InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3 NGXNAIZTJAUMGV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID006809 CID_6538431 (E)-beta-Ocimene epoxide myroxide|(e)-myroxide|(E)-Myroxide CID_6538431 X9NWB0464E SCHEMBL1472146 C=C/C(=C/CC1OC1(C)C)/C C=C/C=C/CCOC3C)C))))))/C InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+ LIMXJCIGROLRED-SOFGYWHQSA-N C1CC1 C1CO1 C1CO1 C=C/C(C)=C/C;CC1OC1(C)C IMPPAT3_PHYID006810 CID_93019 4-Acetyl-1-methylcyclohexene 4-acetyl-1-methylcyclohexene|1-methyl-4-acetyi-cycio-hex-1-ene|4-acetyl-1-methyl cyclohexene|4-acetyl-1-methyl-1-cyclohexene|4-acetyl-1-methylcyclohexene*|acetyl-1-methylcyclohexene CID_93019 CHEMBL1990994 CHEBI:168849 X7R8GY320M SCHEMBL1783157 MolPort-003-895-994 CC1=CCC(CC1)C(=O)C CC=CCCCC6))C=O)C InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3 HOBBEYSRFFJETF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID006811 CID_5362798 cis-4-Decen-1-ol (z)-4-decen-1-ol|(z)-4-decenol|cis-4-decen-1-ol|decen-1-ol <4z-> CID_5362798 ZINC000012358858 I40B81QBFM SCHEMBL1235649 CCCCC/C=C\CCCO CCCCC/C=C\CCCO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3/b7-6- VUNFOJWKJSYIDH-SREVYHEPSA-N CO;C/C=C\C IMPPAT3_PHYID006812 CID_527428 p-Mentha-1,8-dien-4-ol 1,8(9)-p-menthadien-4-ol|p-mentha-1,8-dien-4-ol|p-mentha-1,8-dien-4-ol (= limonen-4-ol)|1,8-menthadien-4-ol|1,8-p-menthadien-4-ol|p-mentha-1,8-dien-4-ol (=limonen-4-ol)|p-mentha-1,8-dien-4-ol (=limonene-4-ol)|p-menthα-1,8-dien-4-ol|p-menthα-1,8-dien-4-ol (= limonen-4-ol)|p-Mentha-1,8-dien-4-ol CID_527428 CHEBI:171936 SCHEMBL524697 CC1=CCC(CC1)(O)C(=C)C CC=CCCCC6))O)C=C)C InChI=1S/C10H16O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,11H,1,5-7H2,2-3H3 OVKDFILSBMEKLT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID006813 CID_34627 p-Mentha-1(7),8(10)-dien-9-ol p -mentha-1(7), 8(10)-dien-9-ol|p-mentha-1(7),8(10)-dien-9-ol CID_34627 ZINC000002011501 SCHEMBL15319201 OCC(=C)C1CCC(=C)CC1 OCC=C)CCCC=C)CC6 InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h10-11H,1-7H2 SDDQNZKSVASSFO-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID006814 CID_17755054 8-Acetoxylinalool 8-acetoxy linalool CID_17755054 SCHEMBL10982919 C=CC(CC/C=C(/COC(=O)C)\C)(O)C C=CCCC/C=C/COC=O)C))))\C)))))O)C InChI=1S/C12H20O3/c1-5-12(4,14)8-6-7-10(2)9-15-11(3)13/h5,7,14H,1,6,8-9H2,2-4H3/b10-7+ BOJXRPGLMTUOEQ-JXMROGBWSA-N C=CC;C/C=C(/C)C;COC(C)=O;CO IMPPAT3_PHYID006815 CID_5317385 Fortunellin fortunellin CID_5317385 ZINC000085506235 SCHEMBL4649125 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 MLWDGPFGTFOLRJ-CUVHLRMHSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID006816 CID_44257874 Isomargaritene isomargaritene CID_44257874 CHEBI:176168 OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6))OC InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26-,27?,28-/m0/s1 JIKPWRRUSIBFLE-VTGXRVFJSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;coc;COC;CO[C@@H](C)OC;cOC;cO;c=O IMPPAT3_PHYID006817 CID_632135 Isosinensetin 5,7,8,3',4'-pentamethoxyflavone|isosinensetin|Isosinensetin|Flavone,3',4',5,7,8-pentamethoxy|5,7,8,3',4'-pentamethoxyflavone|5,7,8,3',4'-pentamethoxyflavone CID_632135 CHEMBL451707 CHEBI:175779 ZINC000014645298 63Z99S38LE SCHEMBL987761 MolPort-027-637-295 COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC COcccccc6OC)))))ccc=O)cco6)cOC))ccc6OC))))OC InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 UYCWETIUOAGWIL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006818 CID_10606 Cyclocumarol pyranocoumarin CID_10606 CHEMBL2104144 CHEBI:135368 725P8AW50M SCHEMBL38087 COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O COCC)CCcccccc6))))))ccO6)cccccc6oc%10=O InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3 ZGFASEKBKWVCGP-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCC(C3CCCCC3)C12 OC1OC2CCCCC2C2OCCC(C3CCCCC3)C12 O=c1oc2ccccc2c2c1C(c1ccccc1)CCO2 cOC(C)(OC)C;coc;c=O IMPPAT3_PHYID006819 CID_10402 Citronellic acid citronellic acid|citronellic-acid|Citronellic acid|citronellic acid CID_10402 CHEMBL2288023 CHEBI:80507 1JJT408R87 SCHEMBL193354 MolPort-001-792-025 CC(CC(=O)O)CCC=C(C)C CCCC=O)O)))CCC=CC)C InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12) GJWSUKYXUMVMGX-UHFFFAOYSA-N CC(=O)O;CC=C(C)C IMPPAT3_PHYID006820 CID_5489485 Limocitrin limocitrin|Limocitrin CID_5489485 CHEMBL452488 CHEBI:168450 ZINC000005999143 SCHEMBL3688642 MolPort-009-753-034 COc1cc(ccc1O)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O COcccccc6O))))coccOC))cO)ccc6c=O)c%10O))))O InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 IBXCKSUZOFKGSB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID006821 CID_12311234 Limocitrol limocitrol|Limocitrol CID_12311234 CHEBI:168259 113VHU3N34 COc1cc(ccc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1O)O)OC COcccccc6O))))coccOC))cO)ccc6c=O)c%10O))))O))OC InChI=1S/C18H16O9/c1-24-9-6-7(4-5-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3 LCKHNFJHVWUHTR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID006822 CID_11972300 2''-O-xylosylvitexin 2''-o-xylosylvitexin|2'-o-xylosyl-vitexin CID_11972300 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2/t14-,16-,19+,20-,21?,22-,24+,25-,26+/m1/s1 MPUWFKYDUGBWJT-GFKNYKFMSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;COC;cO;CO[C@@H](OC)C;coc;c=O IMPPAT3_PHYID006823 CID_11196443 Acetic acid 3-(3,4,5-trimethoxyphenyl)propyl ester 3-(3',4',5'-trimethoxy-phenyl)-propanyl-acetate CID_11196443 ZINC000038352068 COc1cc(CCCOC(=O)C)cc(c1OC)OC COcccCCCOC=O)C))))))ccc6OC)))OC InChI=1S/C14H20O5/c1-10(15)19-7-5-6-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3 WWXLIDISDPJJIH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;COC(C)=O IMPPAT3_PHYID006824 CID_5283361 2-Dodecenal 2-dodecanal|2-dodecen-1-al|2-dodecenal|2-dodecenal|trans-2-dodecenal|trans-dodec-2-en- 1-al|2-dodecenal*|2e-dodecanal|2e-dodecenal*|2-Dodecenal CID_5283361 CHEMBL2228452 CHEBI:133741 ZINC000001589935 1D55O81P4E SCHEMBL29549 CCCCCCCCC/C=C/C=O CCCCCCCCC/C=C/C=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ SSNZFFBDIMUILS-ZHACJKMWSA-N C/C=C/C=O IMPPAT3_PHYID006825 CID_6427504 trans-Sabinene hydrate acetate trans-sabinene hydrate acetate|trans-sabinene-hydrate acetate|trans-Sabinene hydrate acetate CID_6427504 CC(=O)O[C@@]1(C)CC[C@@]2(C1C2)C(C)C CC=O)O[C@@]C)CC[C@@]C5C3))CC)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m0/s1 MYCFGFMJUUNKBN-RAMGSTBQSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC(=O)OC IMPPAT3_PHYID006826 CID_73472835 Octadienyl formate octadienyl formate CID_73472835 CCCCC=CC=COC=O CCCCC=CC=COC=O InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-11-9-10/h5-9H,2-4H2,1H3 XYNXVLJULQJJED-UHFFFAOYSA-N CC=CC=COC=O IMPPAT3_PHYID006827 CID_7366 Tert-butylbenzene benzene, tert-butyl|tert-butyl benzene CID_7366 CHEMBL1797277 ZINC000001693606 M1R2NME7S2 SCHEMBL21925696 MolPort-000-872-044 CC(c1ccccc1)(C)C CCcccccc6))))))C)C InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 YTZKOQUCBOVLHL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID006828 CID_122371 2,2-Dimethyl-3-(3-methylenepent-4-enyl)oxirane polymyrcene|epoxy-myrcene|myrcene epoxide CID_122371 SCHEMBL906570 C=CC(=C)CCC1OC1(C)C C=CC=C)CCCOC3C)C InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3 DQGZGGZXMOFHLB-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC(=C)C;CC1OC1(C)C IMPPAT3_PHYID006829 CID_5463146 Hept-1-enyl acetate hept-1-en-1-ol-acetate CID_5463146 ZINC000005820036 SCHEMBL1783705 CCCCC/C=C/OC(=O)C CCCCC/C=C/OC=O)C InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ JMFFUDMJDZXYCT-BQYQJAHWSA-N C/C=C/OC(C)=O IMPPAT3_PHYID006830 CID_62328 Terpinyl propionate terpinyl propionate CID_62328 CHEMBL3188389 CHEBI:174065 7JE9M43B3K SCHEMBL129843 CCC(=O)OC(C1CCC(=CC1)C)(C)C CCC=O)OCCCCC=CC6))C)))))C)C InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3 CMKQOKAXUWQAHG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID006831 CID_116625 Tetradec-2-enal tetradecenal CID_116625 CCCCCCCCCCCC=CC=O CCCCCCCCCCCC=CC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3 WHOZNOZYMBRCBL-UHFFFAOYSA-N CC=CC=O IMPPAT3_PHYID006832 CID_68481 2'-Methoxyacetophenone o-acetanisole|o-methoxyacetophenone CID_68481 ZINC000001602584 0WYN389I4N SCHEMBL54071 MolPort-000-871-251 COc1ccccc1C(=O)C COcccccc6C=O)C InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3 DWPLEOPKBWNPQV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC IMPPAT3_PHYID006833 CID_5365842 Geranyl vinyl ether geranyl vinyl ether CID_5365842 SCHEMBL4610325 C=COC/C=C(/CCC=C(C)C)\C C=COC/C=C/CCC=CC)C)))))\C InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+ YBKJFYRRNMFOPP-FMIVXFBMSA-N C=COC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID006834 CID_177843078 5Alpha-cholestan-3beta-ol, 2-methylene- 5alpha-cholestan-3beta-ol, 2-methylene-|cholestan-3-ol, 2-methylene-, (3.beta., 5.alpha)|5alpha-cholestan-3beta-ol, 2-methylene- CID_177843078 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC(=C)[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@@]5C)CC[C@H][C@H]6CC[C@@H][C@@]6C)CC=C)[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23-,24+,25+,26-,27+,28-/m1/s1 ABRWCGWMRMPLID-RIWHDLKRSA-N CC1CCC2CCC3C4CCCC4CCC3C2C1 CC1CCC2CCC3C4CCCC4CCC3C2C1 C=C1CCC2CCC3C4CCCC4CCC3C2C1 CO;C=C(C)C IMPPAT3_PHYID006835 CID_576906 trans-3-Caren-2-ol trans-3-caren-2-ol CID_576906 SCHEMBL11374512 CC1=CCC2C(C1O)C2(C)C CC=CCCCC6O))C3C)C InChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-9,11H,5H2,1-3H3 YCAQPZXDWPHYBD-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CCC2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID006836 CID_534994 2,3-Epoxygerianial oxiranecarboxaldehyde,3-methyl-3-(4-methyl-3-pentenyl)- CID_534994 CHEBI:67258 SCHEMBL12591464 O=CC1OC1(C)CCC=C(C)C O=CCOC3C)CCC=CC)C InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3 KXDDDNKGVUBFQS-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1(C)OC1C=O;CC=C(C)C IMPPAT3_PHYID006837 CID_101628 3,7-Dimethyloct-7-enal α-citronellal CID_101628 A02IC9965Z SCHEMBL2769174 O=CCC(CCCC(=C)C)C O=CCCCCCC=C)C)))))C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3 KQZAHMIZMBERJX-UHFFFAOYSA-N CC=O;C=C(C)C IMPPAT3_PHYID006838 CID_442501 (+)-alpha-Terpineol (+)-α-terpineol CID_442501 CHEBI:300 ZINC000000967799 SCHEMBL891812 MolPort-003-939-209 CC1=CC[C@@H](CC1)C(O)(C)C CC=CC[C@@H]CC6))CO)C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 WUOACPNHFRMFPN-VIFPVBQESA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID006839 CID_92108 Camphane bornane|camphane|camphanes|camphen|camphene(2)*|camphene*|camphene+|caphene CID_92108 CHEBI:35783 ZINC000001758805 SCHEMBL8427 CC1(C)C2CCC1(C)CC2 CCC)CCCC5C)CC6 InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3 BEWYHVAWEKZDPP-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 IMPPAT3_PHYID006840 CID_222786 Cortisone cortisone CID_222786 CHEMBL1499 CHEBI:16962 ZINC000004083557 V27W9254FZ SCHEMBL4888 MolPort-002-529-087 OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C OCC=O)[C@@]O)CC[C@@H][C@]5C)CC=O)[C@H][C@H]6CCC=CC=O)CC[C@]%106C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1 CO;CC(C)=O;CC(=O)C;CC(=O)C=C(C)C IMPPAT3_PHYID006841 CID_20055255 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one scoparin|scoparoside|Scoparin|Scoparoside CID_20055255 ZINC000059734303 DR3Y9P779Q SCHEMBL993192 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6)OC)))O)))))))))O InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 YXHFXGHAELQJGK-PGPONNFDSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;cO;COC;coc;c=O;cOC IMPPAT3_PHYID006842 CHEMSPIDER_4478807 Quercetin-3,5-diglucoside quercetin-3,5-diglucoside OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(cc(c3)O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cccc6)O)))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O))))))))))cccccc6)O))O))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20-,21-,22-,23-,26-,27+/m1/s1 YOXWSUCVDVXAMX-MPPJEPTCSA-N CC1C(CC2CCCCC2)C(C2CCCCC2)CC2CCCC(CC3CCCCC3)C21 OC1C(OC2CCCCO2)C(C2CCCCC2)OC2CCCC(OC3CCCCO3)C21 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID006843 CID_3830 Kinetin cytokinin|kinetin CID_3830 CHEMBL228792 CHEBI:27407 ZINC000000001601 P39Y9652YJ SCHEMBL15705 MolPort-006-111-624 c1coc(c1)CNc1ncnc2c1[nH]cn2 ccocc5)CNcncncc6[nH]cn5 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) QANMHLXAZMSUEX-UHFFFAOYSA-N C1CCC(CCC2CCCC3CCCC32)C1 C1COC(CNC2NCNC3NCNC32)C1 c1coc(CNc2ncnc3nc[nH]c23)c1 coc;cNC;cnc;c[nH]c IMPPAT3_PHYID006844 CID_9851181 Isorhoifolin apigenin-7-rutinoside|apigenin-7-rutinoside(isorhoifolin)|apigenin-7-rutinoside(isorhoifolin)|isorhoifolin|Isorhoifolin|Apigenin-7-O-rutinoside|apigenin-7-o-rutinoside|apigenin-7-rutinoside CID_9851181 CHEMBL454778 ZINC000004349417 0B66T65281 MolPort-028-754-114 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6))O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 FKIYLTVJPDLUDL-SLNHTJRHSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;coc IMPPAT3_PHYID006845 CID_18632430 Nerolol nerolol CID_18632430 SCHEMBL11586065 CC(=CCC/C(=C\C(O)O)/C)C CC=CCC/C=C\CO)O)))/C)))))C InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7,10-12H,4,6H2,1-3H3/b9-7- GUFDVXNIWHWGBS-CLFYSBASSA-N CC=C(C)C;C/C(C)=C\C(O)O IMPPAT3_PHYID006846 CID_131750990 2',2'-Dimethyl(pyrano-5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone 2',2'-dimethyl-(pyrano 5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone CID_131750990 COc1ccc2c(c1O)n(C)c1c(c2=O)c(O)cc2c1C=CC(O2)(C)C COcccccc6O))nC)ccc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12(22)15-16(10)21(3)17-11(18(15)23)5-6-13(25-4)19(17)24/h5-9,22,24H,1-4H3 AOYGNVHBYGMHGR-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cOC;cO;cn(C)c;c=O;cC=CC IMPPAT3_PHYID006847 CHEMSPIDER_58820024 Grandisine II Grandisine II COc1ccc2c(c1OC)n(C)c1c(c2=O)c(O)cc(c1)O COcccccc6OC)))nC)ccc6=O))cO)ccc6)O InChI=1S/C16H15NO5/c1-17-10-6-8(18)7-11(19)13(10)15(20)9-4-5-12(21-2)16(22-3)14(9)17/h4-7,18-19H,1-3H3 RPXHTTDVHFFAHL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cn(C)c;c=O;cO IMPPAT3_PHYID006848 CID_13965866 Grandisinine grandisinine|Grandisinine CID_13965866 ZINC000014679120 COc1cc(O)c2c(c1CC=C(C)C)n(C)c1c(c2=O)ccc(c1OC)O COcccO)ccc6CC=CC)C)))))nC)ccc6=O))cccc6OC)))O InChI=1S/C21H23NO5/c1-11(2)6-7-12-16(26-4)10-15(24)17-18(12)22(3)19-13(20(17)25)8-9-14(23)21(19)27-5/h6,8-10,23-24H,7H2,1-5H3 DRARSUWLNZTZMD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;CC=C(C)C;cn(C)c;c=O IMPPAT3_PHYID006849 CID_100026 Desoxylimonin deoxylimonin|Deoxylimonin CID_100026 CHEBI:168480 MolPort-047-585-544 O=C1OCC23C(C1)OC(C2CC(=O)C1(C3CCC2(C1=CC(=O)OC2c1cocc1)C)C)(C)C O=COCCCC6)OCC5CC=O)CC9CCCC6=CC=O)OC6ccocc5))))))))))C)))))C)))))C)C InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3 QUTATOGBENCRSS-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC3C(C(C)CC4CCC5CC(C)CCC543)C2C1 OC1CC2OCC3CC(O)C4C5CC(O)OC(C6CCOC6)C5CCC4C32CO1 O=C1C=C2C(CCC3C2C(=O)CC2COC4CC(=O)OCC243)C(c2ccoc2)O1 COC(=O)C;COC;CC(=O)C;CC1=CC(=O)OCC1;coc IMPPAT3_PHYID006850 CID_5494826 1,5-Dihydroxy-3,6-dimethoxy-10-methylacridin-9-one grandisine i|Grandisine I CID_5494826 CHEMBL510049 ZINC000014725172 COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)OC COcccO)ccc6)nC)ccc6=O))cccc6O))OC InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-11(18)13(10)15(19)9-4-5-12(22-3)16(20)14(9)17/h4-7,18,20H,1-3H3 VPMIRWSZFAXDKP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;cn(C)c;c=O IMPPAT3_PHYID006851 CID_13965865 Honyumine honyumine CID_13965865 CHEBI:174756 ZINC000085953806 SJW3UM0K3D COc1c(O)ccc2c1n(C)c1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C COccO)cccc6nC)ccc6=O))cO)ccc6)OCC=C6))C)C InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12-15(17(10)23)18(24)11-5-6-13(22)19(25-4)16(11)21(12)3/h5-9,22-23H,1-4H3 DCEKPLXGLUMXMB-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2NC2CC3OCCCC3CC21 O=c1c2ccccc2[nH]c2cc3c(cc12)C=CCO3 cOC;cO;cn(C)c;c=O;cC=CC IMPPAT3_PHYID006852 CID_6877 Ethyl anthranilate ethyl anthranilate CID_6877 CHEMBL1332922 CHEBI:173741 ZINC000003861699 38Y050IUE4 SCHEMBL34474 MolPort-001-769-730 CCOC(=O)c1ccccc1N CCOC=O)cccccc6N InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3 TWLLPUMZVVGILS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cN IMPPAT3_PHYID006853 CID_10797 2-Methylfuran 2-methyl-furan|methylfuran|2-methyl furan|2-methylfuran CID_10797 CHEMBL1445555 CHEBI:88912 ZINC000001666987 51O3BGW3F2 SCHEMBL37253 MolPort-019-317-114 Cc1ccco1 Ccccco5 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID006854 CID_6427135 1-p-Menthene-8-thiol p-menthene-8-thiol CID_6427135 7AT54D0N8R SCHEMBL114630 CC1=CCC(CC1)C(S)(C)C CC=CCCCC6))CS)C)C InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 ZQPCOAKGRYBBMR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CS;CC=C(C)C IMPPAT3_PHYID006855 CID_162458 Methyl N-formylanthranilate methyl n-formylanthranilate CID_162458 CHEBI:165204 ZINC000005997565 XHM71YC88Y SCHEMBL2442267 MolPort-004-961-291 O=CNc1ccccc1C(=O)OC O=CNcccccc6C=O)OC InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11) HRNPZFOYXWWMFL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC=O;cC(=O)OC IMPPAT3_PHYID006856 CID_6482596 Methyl hexadecanoate; methyl octadecanoate hexadecanoate CID_6482596 SCHEMBL2391925 CCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCC=O)OC.CCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C19H38O2.C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-18H2,1-2H3;3-16H2,1-2H3 XICSTKPMYLWLBF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006857 CID_129846247 alpha-Farnesol α-farnesol CID_129846247 O/C=C/C(=C/C/C=C(\CCC=C(C)C)/C)/C O/C=C/C=C/C/C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9-12,16H,5-6,8H2,1-4H3/b12-11+,14-9-,15-10+ KLSHIEFOOWNRNR-HAPDJLNNSA-N C/C=C(C)/C=C/O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID006858 CID_11252129 (2E)-3,7-dimethylocta-2,7-dien-1-ol α-geraniol CID_11252129 SCHEMBL1472220 C/C(=C\CO)/CCCC(=C)C C/C=C\CO)))/CCCC=C)C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h7,11H,1,4-6,8H2,2-3H3/b10-7+ RIFSGUJLMACJMI-JXMROGBWSA-N C/C=C(\C)C;CO;C=C(C)C IMPPAT3_PHYID006859 CID_613194 4a-Methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol platambin CID_613194 SCHEMBL17873941 C=C1CCC(C2(C1C(O)C(CC2)C(C)C)C)O C=CCCCCC6CO)CCC6))CC)C)))))C))O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3 WKKJGHCXVKEJNU-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID006860 CID_5365927 2,6,11,15-Tetramethyl-hexadeca-2,6,8,10,14-pentaene (6e,8e,10e)-2,6,11,15-tetramethyl-2,6,8,10,14-hexadecapentaene CID_5365927 C/C(=C\C=C\C=C(\CCC=C(C)C)/C)/CCC=C(C)C C/C=C\C=C\C=C\CCC=CC)C)))))/C))))))/CCC=CC)C InChI=1S/C20H32/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h7-8,11-14H,9-10,15-16H2,1-6H3/b8-7+,19-13+,20-14+ ZUXCVSSOFQSXFF-LAJGPCJBSA-N C/C(C)=C/C=C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID006861 CID_5320206 Nordentatin nordentatin|Nordentatin CID_5320206 CHEMBL509649 MolPort-047-145-419 C=CC(c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C C=CCccO)cC=CCOc6cc%10oc=O)cc6))))))))C)C)))))))C)C InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3 FREXEHTVBRSRGJ-UHFFFAOYSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCOC32)O1 O=c1ccc2c3c(ccc2o1)C=CCO3 C=CC;cO;cC=CC;cOC;coc;c=O IMPPAT3_PHYID006862 CID_568501 1,1-Diethoxy-2-methylbutane 1,1-diethoxy-2-methyl-butan CID_568501 SCHEMBL10839192 MolPort-046-588-209 CCOC(C(CC)C)OCC CCOCCCC))C))OCC InChI=1S/C9H20O2/c1-5-8(4)9(10-6-2)11-7-3/h8-9H,5-7H2,1-4H3 PAPSQZAQCBGYCJ-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID006863 CID_13594 2-Cyclohexen-1-one 2-cyclohexen-1-one|cyclohex-2-en-1-one|2-cyclohexenone CID_13594 CHEMBL1439332 CHEBI:15977 ZINC000100004096 445160R1U6 SCHEMBL9892 MolPort-001-760-005 O=C1CCCC=C1 O=CCCCC=C6 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 FWFSEYBSWVRWGL-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=CC(=O)C IMPPAT3_PHYID006864 CID_71552 Heptadecanal heptadecanal|n-heptadecanal|Heptadecanal CID_71552 CHEBI:138631 ZINC000059856105 74T693129Y SCHEMBL119787 MolPort-001-783-271 CCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCC=O InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 PIYDVAYKYBWPPY-UHFFFAOYSA-N CC=O IMPPAT3_PHYID006865 CID_543854 14-Pentadecenoic acid 14-pentadecenoicacid CID_543854 ZINC000004789736 SCHEMBL3125180 MolPort-028-746-650 C=CCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCC=O)O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17) CAHZYAQCDBBLER-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID006866 CID_53249763 beta-Ionene β-ionene CID_53249763 ZINC000071256931 Cc1ccc2c(c1)CCC(C2)(C)C Ccccccc6)CCCC6)C)C InChI=1S/C13H18/c1-10-4-5-12-9-13(2,3)7-6-11(12)8-10/h4-5,8H,6-7,9H2,1-3H3 VTRHHONBTFDYOU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID006867 CID_129689900 Epoxy-beta-ionone epoxy-β-ionone ?|epoxy-β-ionone CID_129689900 O=CC(=O)/C=C/C1=C(C)CCCC1(C)C O=CC=O)/C=C/C=CC)CCCC6C)C InChI=1S/C13H18O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,9H,4-5,8H2,1-3H3/b7-6+ AVQIAPJJWFUCIT-VOTSOKGWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(=O)C=O)C)C IMPPAT3_PHYID006868 CID_441805 Rutaevin rutaevin|Rutaevin CID_441805 CHEMBL402437 CHEBI:8919 ZINC000004097790 O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C O=COC[C@][C@H]C6)OC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 YZMKFMIZNSOPSN-XGTMLCIVSA-N CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1 O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1 COC(=O)C;CO;COC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID006869 CID_240230 2,6-Dimethyl-5-hepten-1-ol 2,6-dimethyl-5-hepten-1-ol CID_240230 CHEBI:87594 5AJ2S4WYF5 SCHEMBL811437 OCC(CCC=C(C)C)C OCCCCC=CC)C)))))C InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h5,9-10H,4,6-7H2,1-3H3 WFZFXUZFKAOTRR-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID006870 CID_14187086 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one citflavanone CID_14187086 ZINC000013397610 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C Occcccc6))[C@@H]CC=O)ccO6)cC=CCOc6cc%10O)))))C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-8,10,16,21,23H,9H2,1-2H3/t16-/m0/s1 JTJIFFUHXHGAOQ-INIZCTEOSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cO;cC(=O)C;cOC;cC=CC IMPPAT3_PHYID006871 CID_10398072 Etrogol etrogol|etrogol CID_10398072 CHEMBL451598 CHEBI:70079 SCHEMBL18265493 OCCc1ccc(cc1)OCC=C(C)C OCCcccccc6))OCC=CC)C InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3 IBVFUNAQXWFZQB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC;CC=C(C)C IMPPAT3_PHYID006872 CID_267137 4-(3-Methylbut-2-enoxy)benzoic acid valencic acid CID_267137 CHEMBL376892 ZINC000001691962 SCHEMBL3316632 CC(=CCOc1ccc(cc1)C(=O)O)C CC=CCOcccccc6))C=O)O)))))))))C InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14) KLZJDQVTNOMAKU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;cOC;cC(=O)O IMPPAT3_PHYID006873 CID_12303287 Citromitin citromitin CID_12303287 CHEBI:175995 SCHEMBL16894619 COc1ccc(cc1OC)C1CC(=O)c2c(O1)c(OC)c(c(c2OC)OC)OC COcccccc6OC))))CCC=O)ccO6)cOC))ccc6OC)))OC)))OC InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3 LTRBUBSPQISFFL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C IMPPAT3_PHYID006874 CID_14542258 Citrunobin citrunobin CID_14542258 CHEBI:175512 ZINC000013398289 COc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O COcccO)ccc6C=CCO6)C)C))))))C=O)/C=C/cccccc6))O InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ RPGWAGOTDRYEAD-RMKNXTFCSA-N CC(CCC1CCCCC1)C1CCCC2CCCCC21 OC(CCC1CCCCC1)C1CCCC2CCCOC21 O=C(C=Cc1ccccc1)c1cccc2c1OCC=C2 cOC;cO;cC=CC;c/C=C/C(c)=O IMPPAT3_PHYID006875 CID_101211606 (1R,2R,7S,10R,12R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione limonol CID_101211606 O=C1OC[C@]23[C@H](C1)OC([C@@H]2C[C@H]([C@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C O=COC[C@][C@H]C6)OC[C@@H]5C[C@H][C@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16+,17-,19-,20+,23-,24+,25+,26+/m0/s1 ZFIURKZEANVFML-WWZQEBFTSA-N CC1CCC23C(CCC2C1)CCC1C3CCC2C(C3CCCC3)CC(C)C3CC321 OC1CC2OCC3CCC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C32CO1 O=C1CC2OCC3CCC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;C[C@]12CCOC(=O)[C@H]1O2;coc;CO IMPPAT3_PHYID006876 CID_10357912 Azacridone A azacridone a CID_10357912 CHEBI:174947 ZINC000013375059 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cncc1 OcccOCC)C)C=Cc6cc%10c=O)ccn6C))cncc6 InChI=1S/C18H16N2O3/c1-18(2)6-4-11-14(23-18)8-13(21)15-16(11)20(3)12-9-19-7-5-10(12)17(15)22/h4-9,21H,1-3H3 GSYTWFSUSXURDO-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCNCC2NC2C3CCCOC3CCC12 O=c1c2ccncc2[nH]c2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;cn(C)c;cnc IMPPAT3_PHYID006877 CID_44149247 Nomilin 17-beta-D-glucopyranoside nomilin-17-beta-d-glucopyranoside CID_44149247 CO[C@H]1O[C@@H](OC([C@]2(C)CC[C@H]3[C@@](C42OC4C(=O)O)(C)C(=O)C[C@@H]2[C@]3(C)[C@H](OC(=O)C)CC(=O)OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O CO[C@H]O[C@@H]OC[C@]C)CC[C@H][C@@]C6OC3C=O)O)))))C)C=O)C[C@@H][C@]6C)[C@H]OC=O)C)))CC=O)OC7C)C)))))))))))))))ccocc5)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O15/c1-15(35)45-20-13-21(37)48-30(2,3)18-12-19(36)33(6)17(32(18,20)5)8-10-31(4,34(33)26(49-34)27(41)42)25(16-9-11-44-14-16)46-29-24(40)22(38)23(39)28(43-7)47-29/h9,11,14,17-18,20,22-26,28-29,38-40H,8,10,12-13H2,1-7H3,(H,41,42)/t17-,18+,20-,22+,23+,24-,25?,26?,28+,29-,31+,32-,33+,34?/m1/s1 JMNJDNJPYPAJJO-WSKDPWBFSA-N CC1CCC2CC(C)C3C(CCC(C(CC4CCCCC4)C4CCCC4)C34CC4)C2CC1 OC1CCC2C(CO1)CC(O)C1C2CCC(C(OC2CCCCO2)C2CCOC2)C12CO2 O=C1CCC2C(CO1)CC(=O)C1C2CCC(C(OC2CCCCO2)c2ccoc2)C12CO2 CO[C@@H](C)O[C@H](OC)C;CC1(C)OC1C(=O)O;CC(=O)C;CC(=O)OC;COC(=O)C;coc;CO IMPPAT3_PHYID006878 CID_10632629 (-)-10-Epi-alpha-cyperone (-)-10-epi-alpha-cyperone|10-epi-alpha-cyperone CID_10632629 CHEMBL2268864 ZINC000005029089 CC(=C)[C@@H]1CC[C@]2(C(=C(C)C(=O)CC2)C1)C CC=C)[C@@H]CC[C@]C=CC)C=O)CC6))))C6))C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m1/s1 KUFXJZXMWHNCEH-IUODEOHRSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 C=C(C)C;CC(=O)C(C)=C(C)C IMPPAT3_PHYID006879 CID_185670 5,6,7,3',4',5'-Hexamethoxyflavone 3',4',5,6,7,8-hexamethoxyflavone|Flavone, 5,6,7,3',4',5' -hexamethoxy|Flavone,5,6,7,3',4',5'-hexamethoxy CID_185670 CHEMBL370963 ZINC000002566199 SCHEMBL1765114 MolPort-009-754-984 COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC COccOC))cccc6OC))))ccc=O)cco6)cccc6OC)))OC)))OC InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3 DYDFNKUHYXHWFM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006880 CID_527143 4-Methyl-beta-methylenecyclohex-3-ene-1-ethanol 1,8-p-menthadien-2-yl-acetate|limonene-10-ol|p-menthα-1,8-dien-9-ol CID_527143 CHEBI:171928 SCHEMBL1245213 OCC(=C)C1CCC(=CC1)C OCC=C)CCCC=CC6))C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3 UIMAEYMKYMNCGW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006881 CID_565648 (5beta,7beta,10beta)-3,11-Eudesmadien-2-one 3,7(11)-eudesmadien-2-one CID_565648 O=C1C=C(C)C2C(C1)(C)CCC(C2)C(=C)C O=CC=CC)CCC6)C)CCCC6)C=C)C InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 IVZATFCVCDHOLU-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C=C(C)C;C=C(C)C IMPPAT3_PHYID006882 CID_518689 7-Methyl-3-methylene-6-octen-1-ol γ-geraniol CID_518689 SCHEMBL11295324 OCCC(=C)CCC=C(C)C OCCC=C)CCC=CC)C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,11H,3-4,6-8H2,1-2H3 LPYYZHAEKPCIHA-UHFFFAOYSA-N CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID006883 CID_25244915 germacrene C germacrene c CID_25244915 CHEBI:61478 ZINC000100085028 C/C/1=C\CC/C(=C/C=C(\CC1)/C(C)C)/C C/C=C\CC/C=C/C=C\CC\%10))/CC)C)))))/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ WYGLLWYGQRUNLF-XZCMGSLHSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCC=CCCC=C1 C/C=C(\C)C;C/C(C)=C\C=C(/C)C IMPPAT3_PHYID006884 CID_5354883 Cinnamyl formate cinnamyl formate CID_5354883 ZINC000001583796 896AGS89RD SCHEMBL22460 MolPort-003-910-711 O=COC/C=C/c1ccccc1 O=COC/C=C/cccccc6 InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+ LBHJXKYRYCUGPD-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC=O;c/C=C/C IMPPAT3_PHYID006885 CID_6386037 Citronellyl tiglate citronellyl tiglate CID_6386037 W3KE673ROS SCHEMBL873826 C/C=C(/C(=O)OCCC(CCC=C(C)C)C)\C C/C=C/C=O)OCCCCCC=CC)C)))))C))))))\C InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+ UCFQYMKLDPWFHZ-MKMNVTDBSA-N C/C=C(\C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID006886 CID_527424 p-Mentha-1,5,8-triene 1,5,8-p-menthatriene|p-mentha-1,5,8-triene|p-menthα-1,5,8-triene|ρ-mentha-1,4,5-triene CID_527424 SCHEMBL20522668 CC1=CCC(C=C1)C(=C)C CC=CCCC=C6))C=C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-6,10H,1,7H2,2-3H3 NJLNIOKPXKKALD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1;C=C(C)C IMPPAT3_PHYID006887 CID_352051 4-Methylpyrrolidine-2-carboxylic acid 4-methyl proline CID_352051 CHEBI:173341 SCHEMBL22269 CC1CC(NC1)C(=O)O CCCCNC5))C=O)O InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9) KKJQZEWNZXRJFG-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)O;CNC IMPPAT3_PHYID006888 CID_95292 5-Acetyl-2-methylpyridine 5-acetyl-2-methylpyridine CID_95292 ZINC000001641743 0H4J36GB7B SCHEMBL575041 MolPort-000-160-182 Cc1ccc(cn1)C(=O)C Ccccccn6))C=O)C InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 PVRYOKQFLBSILA-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(C)=O;cnc IMPPAT3_PHYID006889 CID_9997 1,3-Butadiyne 1,3-butadiyne CID_9997 CHEBI:37820 ZINC000253607909 6389J044O5 SCHEMBL93445 C#CC#C C#CC#C InChI=1S/C4H2/c1-3-4-2/h1-2H LLCSWKVOHICRDD-UHFFFAOYSA-N C#CC#C IMPPAT3_PHYID006890 CID_14496 Cyclobutanone cyclobutanone CID_14496 ZINC000001562200 6PF2SH405U SCHEMBL276387 MolPort-001-767-543 O=C1CCC1 O=CCCC4 InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2 SHQSVMDWKBRBGB-UHFFFAOYSA-N CC1CCC1 OC1CCC1 O=C1CCC1 CC(=O)C IMPPAT3_PHYID006891 CID_5363505 3,7-Octadien-2-one, (E)- (3e)-3,7-octadien-2-one CID_5363505 SCHEMBL13050475 CC(=O)/C=C/CCC=C CC=O)/C=C/CCC=C InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3,6-7H,1,4-5H2,2H3/b7-6+ WDIFTBWPYIVZNY-VOTSOKGWSA-N C/C=C/C(C)=O;C=CC IMPPAT3_PHYID006892 CID_537264 2,2,5-Trimethylhexane-3,4-dione 2,2,5-trimethylhexane-3,4-dione CID_537264 SCHEMBL2897140 CC(C(=O)C(=O)C(C)(C)C)C CCC=O)C=O)CC)C)C))))C InChI=1S/C9H16O2/c1-6(2)7(10)8(11)9(3,4)5/h6H,1-5H3 PDQTXMPRJKIGEI-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID006893 CID_102504 3,4-Hexanediol 3,4-hexanediol CID_102504 SCHEMBL106122 CCC(C(CC)O)O CCCCCC))O))O InChI=1S/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3 POFSNPPXJUQANW-UHFFFAOYSA-N CO IMPPAT3_PHYID006894 CID_8066 2-Butyne-1,4-diol 2-butyne-1,4-diol CID_8066 CHEMBL3187551 CHEBI:16413 ZINC000001529450 AXH202FPQM SCHEMBL148914 MolPort-003-927-455 OCC#CCO OCC#CCO InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 DLDJFQGPPSQZKI-UHFFFAOYSA-N CO;CC#CC IMPPAT3_PHYID006895 CID_7508 3-Cyclohexene-1-carboxaldehyde 3-cyclohexen-1-carboxaldehyde|3-cyclohexene-1-carboxaldehyde CID_7508 CHEMBL3188123 GAK9539347 SCHEMBL42869 MolPort-001-791-806 O=CC1CCC=CC1 O=CCCCC=CC6 InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2 DCFDVJPDXYGCOK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=CC IMPPAT3_PHYID006896 CID_19223 7-Methoxy-3,7-dimethyloctanal methoxy citronellal CID_19223 CHEMBL3189093 261VCL42SZ SCHEMBL113867 MolPort-003-987-708 O=CCC(CCCC(OC)(C)C)C O=CCCCCCCOC))C)C)))))C InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3 IDWULKZGRNHZNR-UHFFFAOYSA-N CC=O;COC IMPPAT3_PHYID006897 CID_538906 9-Decen-2-one, 5-methylene- 5-methylene-9-decen-2-one CID_538906 C=CCCCC(=C)CCC(=O)C C=CCCCC=C)CCC=O)C InChI=1S/C11H18O/c1-4-5-6-7-10(2)8-9-11(3)12/h4H,1-2,5-9H2,3H3 MWVKBWOAAKHSGS-UHFFFAOYSA-N C=CC;C=C(C)C;CC(C)=O IMPPAT3_PHYID006898 CID_439529 Limonoic acid limonoic acid CID_439529 CHEBI:16419 ZINC000004095675 OC[C@]12[C@H](CC(=O)O)OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]([C@]21O[C@@H]2C(=O)O)(C)[C@H](c1cocc1)O)C)(C)C OC[C@][C@H]CC=O)O)))OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O)))))C)[C@H]ccocc5)))))O))))))C)))))C)C InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 WOJQWDNWUNSRTA-MSGMIQHVSA-N CC1CC2CCCC2C2CCC(CC3CCCC3)C3(CC3)C12 OC1CC2COCC2C2CCC(CC3CCOC3)C3(CO3)C12 O=C1CC2COCC2C2CCC(Cc3ccoc3)C3(CO3)C12 CO;CC(=O)O;COC;CC(=O)C;C[C@@]1(C)O[C@@H]1C(=O)O;coc IMPPAT3_PHYID006899 CID_131753020 Citbismine A citbismine a CID_131753020 COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(c1C1c2c(OC1C(O)(C)C)cc(c1c2n(C)c2c(c1=O)cccc2O)O)O COccc[nH]ccOC))cOC))ccc6c=O)c%10cc%14CccOC5CO)C)C))))cccc6nC)ccc6=O))cccc6O))))))))))O)))))))O InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40) FTTSBKFANOKIKQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC(C3CCC4CCC5C(C)C6CCCCC6CC5C43)CC21 OC1C2CCCCC2NC2CCC(C3COC4CCC5C(O)C6CCCCC6NC5C43)CC21 O=c1c2ccccc2[nH]c2ccc(C3COc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12 cOC;cn(C)c;c[nH]c;c=O;cO;CO IMPPAT3_PHYID006900 CID_3082691 Urodiolenone urodiolenone CID_3082691 CHEBI:174343 OC[C@@](C1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C)(O)C OC[C@@]CCCC=CC=O)C[C@H][C@@]6C%10)C))C)))))))))O)C InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12?,14+,15+/m1/s1 DJPISZPEZJGKKI-NLNMXKJXSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 CO;CC(=O)C=C(C)C IMPPAT3_PHYID006901 CID_160756 6-Formyl-7-methoxycoumarin angelical|crenulatin|crenulatin CID_160756 COc1cc2oc(=O)ccc2cc1C=O COcccoc=O)ccc6cc%10C=O InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3 JZYCZVLVWUCHTP-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;cC=O IMPPAT3_PHYID006902 CID_5375166 (E)-Suberenol suberenol|Suberenol CID_5375166 CHEBI:174410 ZINC000005439110 COc1cc2oc(=O)ccc2cc1/C=C/C(O)(C)C COcccoc=O)ccc6cc%10/C=C/CO)C)C InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+ LNFVZUMSDAIQDQ-VOTSOKGWSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;c/C=C/C;CO IMPPAT3_PHYID006903 CID_5487591 citracridone I citracridone i CID_5487591 CHEMBL451706 CHEBI:174755 COc1c(O)ccc2c1n(C)c1c(c2=O)c(O)cc2c1C=CC(O2)(C)C COccO)cccc6nC)ccc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3 DIDVBISMWJGFOF-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cOC;cO;cn(C)c;c=O;cC=CC IMPPAT3_PHYID006904 CID_5487772 Citrusinine I citrusinine i CID_5487772 CHEMBL451705 COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1O)O COccOC))cccc6nC)ccc6=O))cccc6O))))))))))O InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3 UTEAJHNFBCLZHN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cn(C)c;c=O;cO IMPPAT3_PHYID006905 CID_44259051 Citrusinol citrusinol CID_44259051 CHEMBL463744 CHEBI:175501 Oc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O)O)(C)C Occcccc6))coccC=CCOc6ccc%10c=O)c%14O))))O)))))C)C InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 OKQQXHUICMLKQI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cO;coc;cC=CC;cOC;c=O IMPPAT3_PHYID006906 CID_11289099 Phenylethyl beta-D-glucopyranoside 2-phenylethyl-β-D-glucopyranoside|2-phenylethyl-β-d-glucopyranoside|2-phenylethyl-beta-d-glucopyranoside|beta-phenethyl-1-beta-d-glucopyranoside CID_11289099 CHEMBL510617 ZINC000013540459 SCHEMBL8843011 MolPort-001-741-082 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCcccccc6)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14-/m1/s1 MLRIJUWUQTVDQE-RKQHYHRCSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCO2)CC1 c1ccc(CCOC2CCCCO2)cc1 CO;CO[C@@H](C)OC IMPPAT3_PHYID006907 CID_14312562 Citroside B citroside a|citroside b CID_14312562 CHEMBL1814429 CHEBI:69850 ZINC000031155114 OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C)C[C@@H]O)CCC6=C=CC=O)C)))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1 XTODSGVDHGMKSN-SIEIHWOKSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1OC1CCCCO1 C=C1CCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=O)C=C=C(C)C IMPPAT3_PHYID006908 CID_12366272 5,5'-Oxybis(5-methylene-2-furaldehyde) 5,5'-oxy-dimethylene-bis-(2-furaldehyde) CID_12366272 ZINC000004566165 SCHEMBL278333 MolPort-001-833-756 O=Cc1ccc(o1)COCc1ccc(o1)C=O O=Ccccco5)COCcccco5)C=O InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2 TZTWOBUHCLWLNK-UHFFFAOYSA-N C1CCC(CCCC2CCCC2)C1 C1COC(COCC2CCCO2)C1 c1coc(COCc2ccco2)c1 cC=O;coc;COC IMPPAT3_PHYID006909 CID_152430 5-Hydroxy-3',4',6,7-tetramethoxyflavone 5-hydroxy-3',4',6,7-tetramethoxy-flavone|5-hydroxy-3467-tetramethoxyflavone|belamcanidin|Flavone, 5-hydroxy-3',4',6,7-tetramethoxy|Flavone, 5-Hydroxy-3',4',6,7-tetramethoxy|Flavone, 5-hydroxy-6,7,3' 4'-tetramethoxy CID_152430 CHEMBL226508 MRF3C7FE9G SCHEMBL3131502 COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC COcccccc6OC))))ccc=O)cco6)cccc6O))OC)))OC InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 QEWSAPKRFOFQIU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID006910 CID_183466 3'-Hydroxy-5,6,7,8,4'-pentamethoxyflavone 3'-dimethyl-nobiletin CID_183466 CHEMBL225704 CHEBI:175928 ZINC000006018558 SCHEMBL1764091 MolPort-044-727-031 COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC COcccccc6O)))ccc=O)cco6)cOC))ccc6OC)))OC)))OC InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 XFYYZBJXMSDKCV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID006911 CID_5352032 4',5,7-Trihydroxy-3,6-dimethoxyflavone 4',5,7-trihydroxy-3',6,8-trimethoxy-flavone CID_5352032 CHEMBL351607 ZINC000003870887 5V53651JOR SCHEMBL1156264 MolPort-006-668-499 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC COccO)cccc6O))c=O)cco6)cccccc6))O))))))OC InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 DDNPCXHBFYJXBJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID006912 CID_5379262 3,5-Dihydroxy-6,7,8-trimethoxyflavone 3',5-dihydroxy-6,7,8-trimethoxy-flavone CID_5379262 CHEMBL1416487 COc1c(OC)c(OC)c(c2c1oc(c1ccccc1)c(c2=O)O)O COccOC))cOC))ccc6occccccc6))))))cc6=O))O))))))O InChI=1S/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3 TYZXGIOTNSBKDB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID006913 CID_629964 6-Demethoxytangeretin 4',5,7,8-tetramethoxy-flavone|Flavone, 4',5,7,8-tetramethoxy CID_629964 CHEMBL556454 ZINC000002585767 2U2U884D0P SCHEMBL987020 MolPort-039-063-527 COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC COcccccc6))ccc=O)cco6)cOC))ccc6OC))))OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 DDGJUTBQQURRGE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006914 CID_79730 4',5,7-Trimethoxyflavone 4'-5-7-trimethoxyflavone|4',5,7-trimethoxyflavone|apigenin trimethyl ether CID_79730 CHEMBL1087720 CHEBI:174981 ZINC000002566194 F50JU8E74U SCHEMBL1421585 MolPort-002-904-409 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)OC COcccccc6))ccc=O)cco6)cccc6OC))))OC InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 ZXJJBDHPUHUUHD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID006915 CID_31251 Ethyl nonanoate ethyl nonanoate CID_31251 CHEMBL3187336 CHEBI:87501 ZINC000001648317 KSH683S98J SCHEMBL5533 MolPort-003-925-939 CCCCCCCCC(=O)OCC CCCCCCCCC=O)OCC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3 BYEVBITUADOIGY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006916 CID_534552 Longipinene epoxide longipinene epoxide CID_534552 CC1(C)CCCC2(C3C1C2C1(C(C3)O1)C)C CCC)CCCCCC7C4CCC6)O3))C)))))C InChI=1S/C15H24O/c1-13(2)6-5-7-14(3)9-8-10-15(4,16-10)12(14)11(9)13/h9-12H,5-8H2,1-4H3 YIUOYFADMDRLEE-UHFFFAOYSA-N C1CCC2C3CC4CC4C2C3C1 C1CCC2C3CC4OC4C2C3C1 C1CCC2C3CC4OC4C2C3C1 CC1OC1(C)C IMPPAT3_PHYID006917 CID_5364559 2-Decene, (E)- 2-decene CID_5364559 ZINC000001680049 SCHEMBL55676 CCCCCCC/C=C/C CCCCCCC/C=C/C InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6-10H2,1-2H3/b5-3+ YKNMBTZOEVIJCM-HWKANZROSA-N C/C=C/C IMPPAT3_PHYID006918 CID_19087899 1,4,7,10-Tetraoxacyclodecane 1,4,7,10-tetraoxa-cyclodecane|1,4,7,10-tetraoxacyclodecane CID_19087899 SCHEMBL9176230 C1COCCOOCCO1 CCOCCOOCCO%10 InChI=1S/C6H12O4/c1-2-8-4-6-10-9-5-3-7-1/h1-6H2 AVJYNJQKPDKJBG-UHFFFAOYSA-N C1CCCCCCCCC1 C1COCCOOCCO1 C1COCCOOCCO1 COC;COOC IMPPAT3_PHYID006919 CID_538520 Ethanone, 1-(methylenecyclopropyl)- 1-(methylenecyclopropyl)- ethanone CID_538520 CHEBI:131398 CC(=O)C1CC1=C CC=O)CCC3=C InChI=1S/C6H8O/c1-4-3-6(4)5(2)7/h6H,1,3H2,2H3 ALSUBMCOHAICPJ-UHFFFAOYSA-N CC1CC1 CC1CC1 C=C1CC1 CC(C)=O;C=C1CC1 IMPPAT3_PHYID006920 CID_534794 2-Norbornanol, 3,3-dimethyl- camphenilol CID_534794 SCHEMBL6899186 OC1C2CCC(C1(C)C)C2 OCCCCCC6C)C))C5 InChI=1S/C9H16O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-8,10H,3-5H2,1-2H3 HXUXMDQJDDDOIJ-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID006921 CID_5358315 (E)-4-Undecene 4-undecene CID_5358315 M7DNF68P2D SCHEMBL2837918 CCCCCC/C=C/CCC CCCCCC/C=C/CCC InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+ JABYJIQOLGWMQW-VQHVLOKHSA-N C/C=C/C IMPPAT3_PHYID006922 CID_538448 3(10)-Caren-4-ol, acetoacetic acid ester 3(10)-caren-4-ol,acetoacetic acid ester CID_538448 CC(=O)CC(=O)OC1CC2C(CC1=C)C2(C)C CC=O)CC=O)OCCCCCC6=C)))C3C)C InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3 DHNXISVLIUCUHP-UHFFFAOYSA-N CC1CCC2CC2C1 CC1CCC2CC2C1 C=C1CCC2CC2C1 CC(C)=O;COC(C)=O;C=C(C)C IMPPAT3_PHYID006923 CID_476785 Phlorin phlorin|Phlorin|phlorin (phloro-glucinol beta-glucoside) CID_476785 ZINC000006524447 SCHEMBL8657183 MolPort-028-754-117 OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1 WXTPOHDTGNYFSB-RMPHRYRLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO IMPPAT3_PHYID006924 CID_15166 Cyclodecanol cyclodecanol CID_15166 ZINC000004901043 SCHEMBL290420 OC1CCCCCCCCC1 OCCCCCCCCCC%10 InChI=1S/C10H20O/c11-10-8-6-4-2-1-3-5-7-9-10/h10-11H,1-9H2 WFRBMXFCEAHLGH-UHFFFAOYSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1CCCCCCCCC1 CO IMPPAT3_PHYID006925 CID_6429375 [(1-Butylnonyl)oxy](isopropyl)dimethylsilane germacrene-4-ol|germacren-4-ol CID_6429375 C/C/1=C\CC[C@@](C)(O)/C=C/[C@@H](CC1)C(C)C C/C=C\CC[C@@]C)O)/C=C/[C@@H]CC\%10))CC)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+/t14-,15-/m1/s1 RHCTXHCNRLCYBN-QPDMSNBJSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCC=CCCC1 C/C=C(\C)C;CO;C/C=C/C IMPPAT3_PHYID006926 CID_165558 Myrtillin delphinidin 3-glucoside|delphinidin-3-glucoside|mirtillin|myrtillin CID_165558 474A9U89JS SCHEMBL675415 MolPort-006-069-203 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1 ZJWIIMLSNZOCBP-BTTVDUMLSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;[Cl-];cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID006927 CID_44256843 Peonidin 3,5-diglucoside peonin|peonidin-3,5-diglucoside|Peonidin-3,5-diglucoside CID_44256843 SCHEMBL317322 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO))[C@H]CC6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18?,19?,20-,21-,22+,23?,24?,25?,27-,28-/m1/s1 IPVSUYLZIAYTOK-PPOCMUPWSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;cO;c[o+]c IMPPAT3_PHYID006928 CID_131751642 Apo-12'-violaxanthal apo-12'-violaxanthal|12'-apoviolaxanthal|apo-12'-violaxanthal CID_131751642 CHEBI:171885 O=C/C(=C\C=C\C=C(\C=C\C=C(/C=C/C12OC2(C)CC(CC1(C)C)O)\C)/C)/C O=C/C=C\C=C\C=C\C=C\C=C/C=C/COC3C)CCCC7C)C)))O))))))))\C)))))/C))))))/C InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11- CAXVJDRXJFKYQP-RXCALXPUSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C/C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1(C)OC1(C)C;CO IMPPAT3_PHYID006929 CID_9845703 beta-Citraurin β-citraurin CID_9845703 CHEBI:53159 ZINC000033989680 GRI2528DO7 SCHEMBL2958226 O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))O)))))))\C)))))\C))))))/C)))))/C InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 AVPAEFHIEZLSLZ-QCPGYTKSSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C)C;CO IMPPAT3_PHYID006930 CID_122876 5,6,7,8-Tetramethoxyflavone 5,6,7,8-tetramethoxyflavone CID_122876 COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 COccOC))coccc=O)c6cc%10OC)))OC))))))cccccc6 InChI=1S/C19H18O6/c1-21-15-14-12(20)10-13(11-8-6-5-7-9-11)25-16(14)18(23-3)19(24-4)17(15)22-2/h5-10H,1-4H3 HLBQIAYRCJIRCQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID006931 CID_150893 3,3',4',5,6,7,8-Heptamethoxyflavone 3,3',4,5,6,7,8-heptamethoxy-flavone|3,5,6,7,8,3',4'-heptamethoxyflavone|Flavone,3,5,6,7,8,3'.4'-heptamethoxy|3,5,6,7,8,3',4'-heptamethoxyflavone|3,5,6,7,8,3',4'-heptamethoxyflavone CID_150893 CHEMBL77993 CHEBI:176100 ZINC000001614080 288R4CAV1V SCHEMBL1764676 MolPort-005-945-033 COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC COcccccc6OC)))))coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 SSXJHQZOHUYEGD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID006932 CID_44176397 ergosteryl 3-beta-D-glucoside ergosterol glucoside CID_44176397 CHEMBL1822159 CHEBI:52973 ZINC000072180374 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC=C4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 MKZPNGBJJJZJMI-GBLVNJONSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2=C1 CO;CO[C@@H](C)OC;CC1=CC=C(C)CC1;C/C=C/C IMPPAT3_PHYID006933 CID_131751675 2'-Apo-beta-carotenal 2'-apo-beta-carotenal CID_131751675 ZINC000085735517 O=C/C=C\C(=C/C=C\C(=C\C=C\C(=C\C=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C)\C)\C)\C O=C/C=C\C=C/C=C\C=C\C=C\C=C\C=C/C=C/C=C/C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))\C))))))\C)))))\C)))))\C InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23- BHSZYKGHISLXHM-GOALLJMFSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(C)/C=C\C=O)C)C IMPPAT3_PHYID006934 CID_5478003 Apocarotenal apocarotenal|apocarotenal|8'-apo-beta-carotenal CID_5478003 CHEBI:53154 ZINC000004521156 V22N3E2U32 SCHEMBL341809 O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C))))))/C)))))/C InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ DFMMVLFMMAQXHZ-DOKBYWHISA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C)C IMPPAT3_PHYID006935 CID_5280790 beta-Zeacarotene 7', 8'-dihydro-γ-carotene (β-zeacarotene)|7', 8'-dihydro-γ-carotene (β-zeacarotene)|β-zeacarotene|beta-zeacarotene|β-zea carotene|β-zea-carotene CID_5280790 CHEBI:27533 ZINC000008219950 SCHEMBL2840862 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ MICBIPJWKDDGNL-FILYMEKXSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C)C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID006936 CID_101306769 (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one reticulataxanthin|Reticulataxanthin CID_101306769 ZINC000146825736 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)C))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1 JNRFHJQRIUJTNO-NMHJOPEOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C IMPPAT3_PHYID006937 CID_14104340 2-(E)-O-feruloyl-D-galactaric acid 2'-trans-o-feruloyl-galactaric-acid|Galactaric acid,2'(E)-O-feruloyl|2'(e)-o-feruloylgalactaric acid CID_14104340 CHEBI:52785 ZINC000030724663 COc1cc(/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)ccc1O COccc/C=C/C=O)O[C@H][C@H][C@H][C@@H]C=O)O))O))O))O))C=O)O)))))))ccc6O InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1 JZRAOXRUPYISEN-MOEPPVLCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)OC;CC(=O)O;CO;cO IMPPAT3_PHYID006938 CID_15232519 Citrusin I citrusin i CID_15232519 ZINC000238762630 CC[C@@H]([C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)[C@H](O)C)[C@H](O)C)C CC[C@@H][C@@H]NC=O)[C@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]NC=O)CNC=O)[C@@H]NC=O)[C@@H]NC%21=O)))C))))[C@H]O)C))))))))[C@H]O)C))))))))))))C InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21+,23-,24-,26-,27-,28-/m0/s1 LZVXYGLCVNPQDY-ITUDXDSCSA-N CC1CCC(C)CCC(C)CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CCC(C)CC1 OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CNC(O)CNC(O)CN1 O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1 CNC(=O)C;CC(=O)NC;CO IMPPAT3_PHYID006939 CID_102082877 Citrusin II citrusin ii CID_102082877 ZINC000238736070 O=C1CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)CN1)CCC3)C)CCC2)Cc1c[nH]c2c1cccc2 O=CCNC=O)[C@@H]NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]NC=O)[C@@H]NC=O)[C@H]NC=O)CN%21)))CCC5)))))))C)))CCC5))))))))))Ccc[nH]cc5cccc6 InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)/t22-,27-,28-,29-,30-/m0/s1 QRRCCRJORDBZGC-NELKFLMZSA-N CC1CCC(C)C(CC2CCC3CCCCC32)CC(C)C(CC2CCCCC2)CC(C)C2CCCC2C(C)CCC(C)C2CCCC2C(C)CC1 OC1CNC(O)C(CC2CNC3CCCCC23)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)CNC(O)C2CCCN2C(O)CN1 O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)CNC(=O)C2CCCN2C(=O)CN1 CNC(=O)C;CN(C)C(=O)C;CC(=O)N(C)C;c[nH]c IMPPAT3_PHYID006940 CID_5460209 Gibberellin A19 gibberellin a19|Gibberellin A19|Gibberellin GA 19|Gibberellin GA19|gibberellin a(ga19) CID_5460209 CHEBI:28731 ZINC000033913813 SCHEMBL11413048 O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@](C3)(C(=C)C2)O)C(=O)O)(C)C(=O)O O=C[C@@]CCC[C@@][C@H]6[C@@H][C@][C@H]9CC[C@]C6)C=C)C7))O))))))C=O)O))))C)C=O)O InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 VNCQCPQAMDQEBY-YTJHIPEWSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 CC=O;C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID006941 CID_5280481 Gibberellin A20 gibberellin a20|Gibberellin A20|Gibberellin GA20|gibberellin a(ga20) CID_5280481 CHEBI:27742 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)O3 OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CCC[C@@]6C)C=O)O7 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 OXFPYCSNYOFUCH-KQBHUUJHSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID006942 CID_443454 Gibberellin A24 Gibberellin GA24 CID_443454 CHEBI:32906 ZINC000004102244 SCHEMBL20604588 O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O O=C[C@@]CCC[C@@][C@H]6[C@@H][C@][C@H]9CC[C@H]C6)C=C)C7)))))))C=O)O))))C)C=O)O InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 QQRSSHFHXYSOMF-CXXOJBQZSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 CC=O;C=C(C)C;CC(=O)O IMPPAT3_PHYID006943 CID_92109 Gibberellin A4 3-o-glucopyranosylgibberellin-a4|gibberellin a4|Gibberellin A4|Gibberellin GA 4|Gibberellin GA4 CID_92109 CHEBI:32902 ZINC000004102247 1360M56KLC SCHEMBL385180 MolPort-003-941-536 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3 C=CC[C@]C[C@H]5CC[C@H]6[C@@][C@H][C@@H]9C=O)O)))[C@@]C)[C@H]CC6))O))C=O)O5 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 RSQSQJNRHICNNH-NFMPGMCNSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 C=C(C)C;CC(=O)O;CO;COC(=O)C IMPPAT3_PHYID006944 CID_443756 (1R,2R,5S,8S,9S,10S,11S)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid Gibberellin GA 44|Gibberellin GA44|gibberellin a44|Gibberellin A44|gibberellin a(ga44) CID_443756 ZINC000100899880 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@]2(C)C(=O)OC3 OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CCC[C@]6C)C=O)OC8 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17-,18+,19-,20-/m0/s1 KSBJAONOPKRVRR-LTTRRGSQSA-N CC1CC23CC1CCC2C12CCCC(C(C)CC1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)OC1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)OC1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID006945 CID_440914 Gibberellin A53 gibberellin a53|Gibberellin GA53 CID_440914 CHEBI:27433 ZINC000004097024 OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(C)CCC[C@@]2(C)C(=O)O OC=O)[C@H][C@H][C@@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C)CCC[C@@]6C)C=O)O InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 CZEMYYICWZPENF-VOLTXKGXSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID006946 CID_10874 3-Butylpyridine 3-butyl-pyridine|3-butylpyridine CID_10874 CHEBI:173362 ZINC000002034874 7I8G7Q77YM SCHEMBL681571 MolPort-002-317-327 CCCCc1cccnc1 CCCCccccnc6 InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 QSNMFWFDOFQASV-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID006947 CID_13887 2-Phenylpyridine 2-phenyl-pyridine CID_13887 CHEMBL1193163 ZINC000011535683 2Y6S09838Q SCHEMBL35754 MolPort-001-763-924 c1ccc(cc1)c1ccccn1 cccccc6))cccccn6 InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H VQGHOUODWALEFC-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCN2)CC1 c1ccc(-c2ccccn2)cc1 cnc IMPPAT3_PHYID006948 CID_2733989 3-Hydroxy-N-methyl-3-phenyl-propylamine 2-(methyl-amino)-benzyl-alcohol CID_2733989 I28ND993BO SCHEMBL526622 MolPort-001-757-270 CNCCC(c1ccccc1)O CNCCCcccccc6))))))O InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3 XXSDCGNHLFVSET-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;CO IMPPAT3_PHYID006949 CID_5282443 Triprolidine 3-(but-cis-1-enyl)-pyridine|3-(but-trans-1-enyl)-pyridine CID_5282443 CHEMBL855 CHEBI:84116 ZINC000012503099 2L8T9S52QM SCHEMBL4905 MolPort-003-182-178 Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1 Ccccccc6))/C=C\CNCCCC5)))))))/cccccn6 InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+ CBEQULMOCCWAQT-WOJGMQOQSA-N C1CCC(C(CCC2CCCC2)C2CCCCC2)CC1 C1CCC(C(CCN2CCCC2)C2CCCCN2)CC1 C(CN1CCCC1)=C(c1ccccc1)c1ccccn1 c/C(c)=C\C;CN(C)C;cnc IMPPAT3_PHYID006950 CID_66302 3-Methyl-2-phenylpyridine 3-(4-methyl-hexyl)-pyridine|3-(4-methyl-phenyl)-pyridine CID_66302 ZINC000001634132 OIY9I0GL3Z SCHEMBL64623 MolPort-003-900-936 Cc1cccnc1c1ccccc1 Cccccnc6cccccc6 InChI=1S/C12H11N/c1-10-6-5-9-13-12(10)11-7-3-2-4-8-11/h2-9H,1H3 BJATUPPYBZHEIO-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCN2)CC1 c1ccc(-c2ccccn2)cc1 cnc IMPPAT3_PHYID006951 CID_76744 2-Methyl-5-phenylpyridine 2-methyl-5-phenyl-pyridine CID_76744 ZINC000013208845 SCHEMBL538283 MolPort-002-496-229 Cc1ccc(cn1)c1ccccc1 Ccccccn6))cccccc6 InChI=1S/C12H11N/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11/h2-9H,1H3 JXNAIOCJWBJGFQ-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)CC1 c1ccc(-c2cccnc2)cc1 cnc IMPPAT3_PHYID006952 CID_8817 2-Methyl-5-vinylpyridine 2-methyl-5-(1-methyl-ethenyl)-pyridine CID_8817 ZINC000002040980 34ET764YF8 SCHEMBL36005 MolPort-005-909-507 C=Cc1ccc(nc1)C C=Cccccnc6))C InChI=1S/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3 VJOWMORERYNYON-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC=C;cnc IMPPAT3_PHYID006953 CID_6432846 1,2-Epoxyhumulene 1,2-epoxy-humulene CID_6432846 CC1CCCC2(C)OC2CC(/C=C/C1)(C)C CCCCCCC)OC3CC/C=C/C%12)))C)C InChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+ MNJMQINRKGQYTP-WEVVVXLNSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CCCCC1 CC1OC1(C)C;C/C=C/C IMPPAT3_PHYID006954 CAS_20548-02-1 4-Hydroxy-2,6,6-trimethyl-1-cyclohexanone 4-hydroxy-2,6,6-trimethyl-1-cyclohexanone OC1CC(C)C(=O)C(C1)(C)C OCCCC)C=O)CC6)C)C InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3 CSPVUHYZUZZRGF-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CO;CC(=O)C IMPPAT3_PHYID006955 CID_6427078 1,10-Dihydronootkatone 1,10-dihydronootkatone CID_6427078 O=C1CC(C)C2(C(C1)CCC(C2)C(=C)C)C O=CCCC)CCC6)CCCC6)C=C)C))))))C InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3 NMALGKNZYKRHCE-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1CCC2CCCCC2C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID006956 CID_11428 3-Pentanol pentan-3-ol|3-pentanol CID_11428 CHEMBL47100 CHEBI:77519 ZINC000001648159 X4ELC182I5 SCHEMBL5341 MolPort-001-759-257 CCC(CC)O CCCCC))O InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 AQIXEPGDORPWBJ-UHFFFAOYSA-N CO IMPPAT3_PHYID006957 CID_61302 4-Phenyl-2-butanol 4-phenyl-2-butanol CID_61302 SZ2IE5UDQR SCHEMBL109557 MolPort-001-793-327 CC(CCc1ccccc1)O CCCCcccccc6))))))))O InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3 GDWRKZLROIFUML-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID006958 CID_1256 Perillic acid perillic acid CID_1256 CHEMBL1373981 CHEBI:36999 PKS69DU4ZQ SCHEMBL465998 CC(=C)C1CCC(=CC1)C(=O)O CC=C)CCCC=CC6))C=O)O InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) CDSMSBUVCWHORP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C(=O)O)C IMPPAT3_PHYID006959 CID_5366039 Butyl crotonate butyl (e)-2-butenoate CID_5366039 CHEMBL3273386 ZINC000002029307 K9A7JVP79T SCHEMBL109750 CCCCOC(=O)/C=C/C CCCCOC=O)/C=C/C InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+ GWCTUKHUBWMAMI-GQCTYLIASA-N C/C=C/C(=O)OC IMPPAT3_PHYID006960 CID_5370502 Butyl (2E)-2-hexenoate butyl (e)-2-hexenoate CID_5370502 SCHEMBL6661633 CCCCOC(=O)/C=C/CCC CCCCOC=O)/C=C/CCC InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+ OPVSKLFHWQRZKR-BQYQJAHWSA-N C/C=C/C(=O)OC IMPPAT3_PHYID006961 CID_31249 Diethyl succinate diethyl butanedioate|diethyl succinate|ethyl succinate* CID_31249 CHEMBL369243 CHEBI:169507 ZINC000001648294 ELP55C13DR SCHEMBL22780 MolPort-000-872-086 CCOC(=O)CCC(=O)OCC CCOC=O)CCC=O)OCC InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006962 CID_14915819 Propyl 3-hydroxyhexanoate propyl 3-hydroxy-hexanoate CID_14915819 CCCOC(=O)CC(CCC)O CCCOC=O)CCCCC)))O InChI=1S/C9H18O3/c1-3-5-8(10)7-9(11)12-6-4-2/h8,10H,3-7H2,1-2H3 CWVLNJIMVHQEAU-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID006963 CID_31271 Dioctyl adipate dioctyl hexanedioate CID_31271 CHEBI:168986 ZINC000059301183 2BD76YG9SI SCHEMBL15509 MolPort-000-843-752 CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC CCCCCCCCOC=O)CCCCC=O)OCCCCCCCC InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 NEHDRDVHPTWWFG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006964 CID_106756 5-Hexyl-4-methyldihydrofuran-2(3H)-one 3-methyl-4-decanolide CID_106756 CHEBI:171842 SCHEMBL1773872 CCCCCCC1OC(=O)CC1C CCCCCCCOC=O)CC5C InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3 XNRLAEXLQFIKEY-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID006965 CID_187242 3-(4-hydroxyphenyl)propyl Acetate 3-(4-hydroxyphenyl)-propyl acetate CID_187242 CC(=O)OCCCc1ccc(cc1)O CC=O)OCCCcccccc6))O InChI=1S/C11H14O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h4-7,13H,2-3,8H2,1H3 UARIKUWXCSCJBL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cO IMPPAT3_PHYID006966 CID_12453928 s,s'-Ethylidene dithioacetate s,s’-ethylidene dithioacetate CID_12453928 ZINC000015204642 SCHEMBL7109897 CC(SC(=O)C)SC(=O)C CCSC=O)C)))SC=O)C InChI=1S/C6H10O2S2/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 LYDNSJZGZJIMLH-UHFFFAOYSA-N CC(=O)SC(C)SC(C)=O IMPPAT3_PHYID006967 CID_80046 Diisopropyl trisulfide diisopropyl trisulfide CID_80046 4FQ8084070 SCHEMBL3503167 MolPort-006-117-019 CC(SSSC(C)C)C CCSSSCC)C)))))C InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 WUZSBMCRYUJOEU-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID006968 CHEMSPIDER_23631 1-Ethoxy-1 methoxy-ethane 1-ethoxy-1 methoxy-ethane CCOC(OC)C CCOCOC))C InChI=1S/C5H12O2/c1-4-7-5(2)6-3/h5H,4H2,1-3H3 MYCXIDKAJBXPCZ-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID006969 CID_15755823 (2e,4e,6e)-2,4,6-Nonatrienal 2,4,6-nonatrienal|(e,e,e)-2,4,6-nonatrienal CID_15755823 CHEBI:137709 D33QZ5NU93 SCHEMBL811428 CC/C=C/C=C/C=C/C=O CC/C=C/C=C/C=C/C=O InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+ XHDSWFFUGPJMMN-ARQDATDDSA-N C/C=C/C=C/C=C/C=O IMPPAT3_PHYID006970 CID_5363700 3-Hydroxy-beta-ionone 3-hydroxy-β-ionone CID_5363700 SCHEMBL9793268 OC1CC(=C(C(C1)(C)C)/C=C/C(=O)C)C OCCC=CCC6)C)C))/C=C/C=O)C)))))C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+ HFRZSVYKDDZRQY-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID006971 CID_89464 Ethyl 3-acetoxyhexanoate ethyl 3-acetoxyhexanoate CID_89464 SCHEMBL8862332 CCCC(OC(=O)C)CC(=O)OCC CCCCOC=O)C)))CC=O)OCC InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3 UYBMIHNGXIOMAW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006972 CID_9815531 Dehydrololiolide dehydrololiolide|dehydrololiolide|Dehydrololiolide CID_9815531 G0MGI87MHI O=C1C=C2C(O1)(C)CC(=O)CC2(C)C O=CC=CCO5)C)CC=O)CC6C)C InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3 DJSMGUVSIWKZJW-UHFFFAOYSA-N CC1CCC2CC(C)CC2C1 OC1CCC2CC(O)OC2C1 O=C1CCC2=CC(=O)OC2C1 CC1=CC(=O)OC1;CC(=O)C IMPPAT3_PHYID006973 CID_17130 3-Methylcoumarin 3-methyl coumarin|3-methylcoumarin CID_17130 ZINC000000409720 9PCU0P29Z3 SCHEMBL30023 O=c1oc2ccccc2cc1C O=cocccccc6cc%10C InChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3 VIIIJFZJKFXOGG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc IMPPAT3_PHYID006974 CID_13198 2-Cyclohexen-1-OL 2-cyclohexen-1-ol CID_13198 SCHEMBL107504 MolPort-001-793-096 OC1CCCC=C1 OCCCCC=C6 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2 PQANGXXSEABURG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID006975 CID_53628256 4-Methyl-3-pentenyl 4-methyl-3-penten-1-yl CID_53628256 [CH2-]C[C-]=C([CH2+])[CH2+] [CH2-]C[C-]=C[CH2+])[CH2+] InChI=1S/C6H8/c1-4-5-6(2)3/h1-4H2 RRSCOATZGKEZKA-UHFFFAOYSA-N [CH2+]C([CH2+])=[C-]C IMPPAT3_PHYID006976 CID_76538710 2,6,10-Dodecatrienal 2.6.10-dodecatrienal CID_76538710 CC=CCCC=CCCC=CC=O CC=CCCC=CCCC=CC=O InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3 RUNKGVUWVSQTNK-UHFFFAOYSA-N CC=CC;CC=CC=O IMPPAT3_PHYID006977 CID_87568 Pentadecanenitrile pentadecanenitrile CID_87568 ZINC000002566251 SCHEMBL60022 MolPort-006-122-563 CCCCCCCCCCCCCCC#N CCCCCCCCCCCCCCC#N InChI=1S/C15H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-14H2,1H3 KRKQHNVYOWTEQO-UHFFFAOYSA-N CC#N IMPPAT3_PHYID006978 CID_28557 1,4,7,10,13,16-Hexaoxacyclooctadecane 1,4,7,10,13,16-hexaoxa-cyclooctadecane|18-crown-6|ethylene oxide cyclic hexamer|1,4,7,10,13,16-Hexaoxacyclooctadecane CID_28557 CHEMBL155204 CHEBI:32397 ZINC000003861356 63J177NC5B SCHEMBL1119 MolPort-000-872-046 O1CCOCCOCCOCCOCCOCC1 OCCOCCOCCOCCOCCOCC%18 InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2 XEZNGIUYQVAUSS-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCC1 C1COCCOCCOCCOCCOCCO1 C1COCCOCCOCCOCCOCCO1 COC IMPPAT3_PHYID006979 CHEMSPIDER_24189003 Dehydrocarveol dehydrocarveol CC(=C)C1CC=C(C(=C1)O)C CC=C)CCC=CC=C6)O))C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,6,9,11H,1,5H2,2-3H3 WDRDJEBCECSBAJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C=C(C)C;CC1=CCCC=C1O IMPPAT3_PHYID006980 CID_11039 Methyl isobutyrate methyl isobutyrate CID_11039 CHEBI:73689 ZINC000000388287 EM286QL922 SCHEMBL66536 MolPort-002-461-935 COC(=O)C(C)C COC=O)CC)C InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 BHIWKHZACMWKOJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006981 CID_87291600 2-Isononenal 2-isononenal CID_87291600 SCHEMBL1783808 O=C/C=C/CCCC(C)C O=C/C=C/CCCCC)C InChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+ FZVMEYWMTUXZJF-GQCTYLIASA-N C/C=C/C=O IMPPAT3_PHYID006982 CID_8038 Isobutyl acetate acetic-acid-isobutyl-ester|isobutyl acetate|2-methylpropyl acetate CID_8038 CHEMBL46999 CHEBI:50569 ZINC000000388187 7CR47FO6LF SCHEMBL22678 MolPort-001-787-808 CC(COC(=O)C)C CCCOC=O)C))))C InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 GJRQTCIYDGXPES-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID006983 CID_189001 3-Methylpentacosane 3-methylpentacosane CID_189001 SCHEMBL4908594 CCCCCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3 VNSJCJLDAGMPAO-UHFFFAOYSA-N IMPPAT3_PHYID006984 CID_528561 3-Methyltricosane 3-methyltricosane CID_528561 SCHEMBL10579761 MolPort-046-588-212 CCCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C24H50/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3)5-2/h24H,4-23H2,1-3H3 WCAGWYVPTZQWEN-UHFFFAOYSA-N IMPPAT3_PHYID006985 CID_19093029 Citbrasine citbrasine CID_19093029 CHEMBL1668599 ZINC000014639440 SCHEMBL9352197 COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)c(O)ccc1 COccOC))cOC))ccc6O))c=O)ccn6C))cO)ccc6 InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3 QYPQTPVQPNLXHV-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;c=O;cn(C)c IMPPAT3_PHYID006986 CID_10016895 Citrusinine II citrusinine iis CID_10016895 CHEMBL465847 ZINC000014725164 COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1O)O COccO)cccc6nC)ccc6=O))cccc6O))))))))))O InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3 QEGXAAUCDUFHPJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;cn(C)c;c=O IMPPAT3_PHYID006987 CID_146093 Gossypetin hexamethyl ether hexa-me ether-gossypetin CID_146093 CHEBI:175984 ZINC000006018678 SCHEMBL988273 COc1cc(ccc1OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC COcccccc6OC)))))coccOC))cOC))ccc6c=O)c%10OC)))))OC InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3 XBZIUXVIWRAJKB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID006988 CID_16760075 Didymin neoponcirin CID_16760075 CHEBI:176179 ZINC000067903318 02Q5OS3TU3 SCHEMBL497764 MolPort-003-931-126 COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 RMCRQBAILCLJGU-HIBKWJPLSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 cOC;CO;cC(=O)C;cO;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID006989 CID_5282150 Rhoifolin rhoifolin|apigenin 7-o-neohesperidoside|apigenin-7-o-rhamnoglucoside CID_5282150 CHEMBL395990 CHEBI:31227 ZINC000003978800 K86F9AKS2A SCHEMBL118911 MolPort-001-742-281 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 RPMNUQRUHXIGHK-PYXJVEIZSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID006990 CID_49767686 Isoponcimarin isoponcimarin|Isoponcimarin CID_49767686 O=C(C(C)C)Cc1c(OCC2OC2(C)C)ccc2c1oc(=O)cc2 O=CCC)C))CccOCCOC3C)C))))))cccc6oc=O)cc6 InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3 GQNWYSYOSQOHAT-UHFFFAOYSA-N CC1CCC2CCC(CCC3CC3)CC2C1 OC1CCC2CCC(OCC3CO3)CC2O1 O=c1ccc2ccc(OCC3CO3)cc2o1 CC(C)=O;cOC;CC1OC1(C)C;coc;c=O IMPPAT3_PHYID006991 CID_5315945 Clausarin clausarin CID_5315945 CHEMBL158198 ZINC000014927453 SCHEMBL3366447 MolPort-005-944-760 C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)c(c2)C(C=C)(C)C)O)(C)C C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6)CC=C))C)C)))))))O)))))))))C)C InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3 LMEKIDFKWUPZGE-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 C=CC;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID006992 CID_174673 Ponfolin ponfolin CID_174673 CHEMBL154850 C=CC(Oc1c2C=CC(Oc2c(c2c1ccc(=O)o2)C(C=C)(C)C)(C)C)(C)C C=CCOccC=CCOc6ccc%10ccc=O)o6))))))CC=C))C)C)))))C)C)))))))C)C InChI=1S/C24H28O4/c1-9-22(3,4)18-20-15(11-12-17(25)26-20)19(27-23(5,6)10-2)16-13-14-24(7,8)28-21(16)18/h9-14H,1-2H2,3-8H3 JUUQZEDESBYHJJ-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 C=CC;cOC;cC=CC;c=O;coc IMPPAT3_PHYID006993 CHEMSPIDER_10283252 Khelmarin A Khelmarin A C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)(C)C C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6O))C)C)))))))))))))))C)C InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3/t29-,30-/m1/s1 KEMANLIKQHOKAN-LOYHVIPDSA-N CC1CCC2C(C1)CC1CCCCC1C2CC1CCCC2CCC3CCC(C)CC3C21 OC1CCC2C(CC3OCCCC3C2OC2CCOC3CCC4CCC(O)OC4C32)O1 O=c1ccc2c(OC3CCOc4ccc5ccc(=O)oc5c43)c3c(cc2o1)OCC=C3 C=CC;cOC;CO;cC=CC;coc;c=O IMPPAT3_PHYID006994 CHEMSPIDER_10283253 Khelmarin B Khelmarin B O=c1ccc2c(o1)cc1c(c2O[C@@H]2c3c(ccc4c3oc(=O)cc4)OC([C@@H]2O)(C)C)C=CC(O1)(C)C O=ccccco6)cccc6O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6O))C)C))))))))C=CCO6)C)C InChI=1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18-15(7-10-20(29)32-18)24(16)34-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-21(30)33-23(14)22/h5-13,25-26,31H,1-4H3/t25-,26-/m1/s1 KULXGDVSYFDVNX-CLJLJLNGSA-N CC1CCC2C(C1)CC1CCCCC1C2CC1CCCC2CCC3CCC(C)CC3C21 OC1CCC2C(CC3OCCCC3C2OC2CCOC3CCC4CCC(O)OC4C32)O1 O=c1ccc2c(OC3CCOc4ccc5ccc(=O)oc5c43)c3c(cc2o1)OCC=C3 c=O;cOC;coc;CO;cC=CC IMPPAT3_PHYID006995 CID_342801 Dentatin dentatin CID_342801 CHEMBL552132 CHEBI:69939 MolPort-047-145-209 C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)OC)(C)C C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))OC))))))))))C)C InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3 QBFYQVZGIDUNIY-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 C=CC;cOC;cC=CC;coc;c=O IMPPAT3_PHYID006996 CID_14055878 Junosmarin junosmarin CID_14055878 CHEBI:175388 CC(CC(=O)OC1C(O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C CCCC=O)OCCO)ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))C InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3 GWZZKJQYTUFZHD-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 COC(C)=O;CO;cOC;coc;c=O IMPPAT3_PHYID006997 CID_13917410 Osthenone osthenone CID_13917410 ZINC000014618683 MolPort-039-338-278 COc1ccc2c(c1/C=C/C(=O)C)oc(=O)cc2 COcccccc6/C=C/C=O)C)))))oc=O)cc6 InChI=1S/C14H12O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-8H,1-2H3/b6-3+ FNFVAKUIMOKUQL-ZZXKWVIFSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c/C=C/C(C)=O;coc;c=O IMPPAT3_PHYID006998 CID_11275724 7-methoxy-2-oxo-2H-chromene-8-carbaldehyde 7-methoxy-8-formylcoumarin|7-methoxy-8-formyl coumarin|paniculal CID_11275724 ZINC000014611158 O=Cc1c(OC)ccc2c1oc(=O)cc2 O=CccOC))cccc6oc=O)cc6 InChI=1S/C11H8O4/c1-14-9-4-2-7-3-5-10(13)15-11(7)8(9)6-12/h2-6H,1H3 AOXODSXRUFTUGB-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC=O;cOC;coc;c=O IMPPAT3_PHYID006999 CAS_94418-50-5 Anisolactone anisolactone CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)CC1OC(=O)C(=C1)C CC=CCOccccoc5ccc9ccc=O)o6))))))))))))))))CCOC=O)C=C5)C InChI=1S/C21H18O6/c1-12(9-14-10-13(2)21(23)26-14)5-7-25-20-15-3-4-19(22)27-18(15)11-17-16(20)6-8-24-17/h3-6,8,10-11,14H,7,9H2,1-2H3 CCBYKOUIUXULII-UHFFFAOYSA-N CC1CCC(CCCCCC2C3CCCC3CC3CC(C)CCC32)C1 OC1CCC(CCCCOC2C3CCOC3CC3OC(O)CCC32)O1 O=C1C=CC(CC=CCOc2c3ccoc3cc3oc(=O)ccc23)O1 CC=C(C)C;cOC;coc;c=O;CC1=CCOC1=O IMPPAT3_PHYID007000 CID_6439823 9-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one clausenacoumarine|dehydroindicolactone|indicolactone|Dehydroindicolactone CID_6439823 SCHEMBL19346055 MolPort-001-741-436 C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CC1C=C(C(=O)O1)C C/C=C\COccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC=O)O5))C InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5+ XVVBVBKVMMNZHB-LFYBBSHMSA-N CC1CCC(CCCCCC2C3CCCC3CC3CCC(C)CC32)C1 OC1CCC(CCCCOC2C3OCCC3CC3CCC(O)OC32)O1 O=C1C=CC(CC=CCOc2c3occc3cc3ccc(=O)oc23)O1 C/C=C(\C)C;cOC;coc;c=O;CC1=CCOC1=O IMPPAT3_PHYID007001 CID_11242495 (2E)-N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]prop-2-enamide lansamide i|lansiumamide b|Lansamide I|Lansiumamide B|lansiumamide b(n-methyl n-cis-styryl cinnamamide) CID_11242495 ZINC000034417894 CN(C(=O)/C=C/c1ccccc1)/C=C/c1ccccc1 CNC=O)/C=C/cccccc6)))))))))/C=C/cccccc6 InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14+ VJGRWRRIAJQNFU-SQIWNDBBSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NC=Cc1ccccc1 c/C=C/C(=O)N(C)/C=C/c IMPPAT3_PHYID007002 CID_13343540 Auraptenol auraptenol|auraptenol CID_13343540 CHEBI:174413 COc1ccc2c(c1CC(C(=C)C)O)oc(=O)cc2 COcccccc6CCC=C)C))O))))oc=O)cc6 InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3 SQSRYWNOKPJENY-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C;CO;coc;c=O IMPPAT3_PHYID007003 CID_167963 Mahanimbine mahanimbine|Mahanimbine CID_167963 CHEMBL495873 CHEBI:6646 SCHEMBL2991765 MolPort-005-945-813 CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)C CC=CCCCC)C=CccO6)cC)ccc6[nH]cc5cccc6)))))))))))))))))))C InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 HTNVFUBCWIYPJN-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 CC=C(C)C;cC=CC;cOC;c[nH]c IMPPAT3_PHYID007004 CID_157953 Triphasiol triphasiol|Triphasiol CID_157953 CHEBI:175421 O=C(C(C)C)Cc1c(OCC(C(O)(C)C)O)ccc2c1oc(=O)cc2 O=CCC)C))CccOCCCO)C)C))O))))cccc6oc=O)cc6 InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3 DMSHDRKZHASQRO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CC(C)=O;cOC;CO;coc;c=O IMPPAT3_PHYID007005 CID_148619 Isogosferol isogosferol CID_148619 SCHEMBL2468855 O=c1ccc2c(o1)c(OCC(C(=C)C)O)c1c(c2)cco1 O=ccccco6)cOCCC=C)C))O))))ccc6)cco5 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3 RTUPRHIHXSAWDP-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;C=C(C)C;CO IMPPAT3_PHYID007006 CID_5458600 Clausenolide clausenolide CID_5458600 O[C@H]1C[C@@]2(C)[C@@H](OC(=O)[C@@H]3[C@@]2([C@]2(C1[C@]1(C)C(CC2=O)C(O[C@]1(C)O)(C)C)C)O3)c1cocc1 O[C@H]C[C@@]C)[C@@H]OC=O)[C@@H][C@@]6[C@]C%10[C@]C)CCC6=O)))CO[C@]5C)O)))C)C)))))C))O3)))))ccocc5 InChI=1S/C25H32O8/c1-20(2)14-9-15(27)23(5)16(22(14,4)24(6,29)33-20)13(26)10-21(3)17(12-7-8-30-11-12)31-19(28)18-25(21,23)32-18/h7-8,11,13-14,16-18,26,29H,9-10H2,1-6H3/t13-,14?,16?,17-,18+,21-,22-,23+,24-,25+/m0/s1 ABUJYLRTXBVIRH-KNFPJBQWSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC4CC(C)C3C23CC13 OC1CC2COCC2C2CCC3C(C4CCOC4)OC(O)C4OC34C12 O=C1OC(c2ccoc2)C2CCC3C4COCC4CC(=O)C3C23OC13 CO;C[C@]12CCOC(=O)[C@H]1O2;CC(=O)C;CO[C@](C)(O)C;coc IMPPAT3_PHYID007007 CID_5318015 Heptaphylline heptaphylline CID_5318015 CHEMBL1689799 CHEBI:69927 ZINC000015272361 O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2cccc1 O=Ccccccc6O))CC=CC)C)))))[nH]cc5cccc6 InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3 ICYHRFZZQCYWNF-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cO;CC=C(C)C;c[nH]c IMPPAT3_PHYID007008 CID_96943 Girinimbine girinimbine|Girinimbine CID_96943 CHEMBL1477760 CHEBI:69926 ZINC000001615142 SCHEMBL4132680 MolPort-001-740-434 Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cccc1 Ccccccc6OCC)C)C=C6))))))[nH]cc5cccc6 InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3 GAEQWKVGMHUUKO-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cC=CC;c[nH]c;cOC IMPPAT3_PHYID007009 CID_10379640 Ekeberginine ekeberginine CID_10379640 CHEMBL517075 ZINC000013399187 O=Cc1cc(OC)c2c(c1CC=C(C)C)c1ccccc1[nH]2 O=CcccOC))ccc6CC=CC)C)))))cccccc6[nH]9 InChI=1S/C19H19NO2/c1-12(2)8-9-14-13(11-21)10-17(22-3)19-18(14)15-6-4-5-7-16(15)20-19/h4-8,10-11,20H,9H2,1-3H3 KMKDRUSOTGFBJU-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cOC;CC=C(C)C;c[nH]c IMPPAT3_PHYID007010 CID_14282366 Mupamine mupamine CID_14282366 COc1cccc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)C)C COcccccc6[nH]cc5cccc6C=CCO6)C)C))))))C InChI=1S/C19H19NO2/c1-11-10-14-12-6-5-7-15(21-4)17(12)20-16(14)13-8-9-19(2,3)22-18(11)13/h5-10,20H,1-4H3 QCPVEYRGEWSJPF-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;c[nH]c;cC=CC IMPPAT3_PHYID007011 CID_11804919 Shisofuran Shisofuran|alpha-clausenan CID_11804919 ZINC000013399038 CC(=C)/C=C/c1occc1C CC=C)/C=C/coccc5C InChI=1S/C10H12O/c1-8(2)4-5-10-9(3)6-7-11-10/h4-7H,1H2,2-3H3/b5-4+ MOVHCBLRKLLLQI-SNAWJCMRSA-N C1CCCC1 C1CCOC1 c1ccoc1 c/C=C/C(=C)C;coc IMPPAT3_PHYID007012 CID_5315947 Clausenidin clausenidin CID_5315947 CHEMBL423237 ZINC000003641074 C=CC(c1c2OC(C)(C)CC(=O)c2c(c2c1oc(=O)cc2)O)(C)C C=CCccOCC)C)CC=O)c6ccc%10oc=O)cc6))))))O)))))))))C)C InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3 RDROOFQFFWIIDK-UHFFFAOYSA-N CC1CCC2CC3C(C)CCCC3CC2C1 OC1CCC2CC3C(O)CCOC3CC2O1 O=C1CCOc2cc3oc(=O)ccc3cc21 C=CC;cOC;cC(=O)C;coc;c=O;cO IMPPAT3_PHYID007013 CID_10043229 Clausenidinaric acid clausenidinaric acid CID_10043229 CHEMBL453804 ZINC000040836111 C=CC(c1c(O)c(/C=C/C(=O)O)c2c(c1O)C(=O)CC(O2)(C)C)(C)C C=CCccO)c/C=C/C=O)O))))ccc6O))C=O)CCO6)C)C)))))))))C)C InChI=1S/C19H22O6/c1-6-18(2,3)14-15(23)10(7-8-12(21)22)17-13(16(14)24)11(20)9-19(4,5)25-17/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/b8-7+ RCWHURATSALMKC-BQYQJAHWSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=C1CCOc2ccccc21 C=CC;cO;c/C=C/C(=O)O;cC(=O)C;cOC IMPPAT3_PHYID007014 CID_3035740 Clausine D clausine d|clausine-d CID_3035740 CHEMBL2036044 O=Cc1cc(O)c2c(c1CC=C(C)C)c1ccccc1[nH]2 O=CcccO)ccc6CC=CC)C)))))cccccc6[nH]9 InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-16(21)18-17(13)14-5-3-4-6-15(14)19-18/h3-7,9-10,19,21H,8H2,1-2H3 PNBKXALRNLUCJB-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cO;CC=C(C)C;c[nH]c IMPPAT3_PHYID007015 CID_132514 Clausine F clausine f CID_132514 CHEMBL519276 COC(=O)c1cc(O)c2c(c1CC=C(C)C)c1ccccc1[nH]2 COC=O)cccO)ccc6CC=CC)C)))))cccccc6[nH]9 InChI=1S/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3 PAQIMQDRJHTGBI-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC(=O)OC;cO;CC=C(C)C;c[nH]c IMPPAT3_PHYID007016 CID_10889681 Triethylamine hydroiodide triethylamine hydroiodide CID_10889681 SCHEMBL329094 CCN(CC)CC.I CCNCC))CC.I InChI=1S/C6H15N.HI/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H XEWVCDMEDQYCHX-UHFFFAOYSA-N CN(C)C;I IMPPAT3_PHYID007017 CID_5315948 5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione clausenin CID_5315948 ZINC000005734433 O=c1ccc2c(o1)cc1c(c2O)C(=O)CC(O1)(C)C O=ccccco6)cccc6O))C=O)CCO6)C)C InChI=1S/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3 XFSINVCSJTYZGH-UHFFFAOYSA-N CC1CCC2CC3C(C)CCCC3CC2C1 OC1CCC2CC3C(O)CCOC3CC2O1 O=C1CCOc2cc3oc(=O)ccc3cc21 c=O;coc;cO;cC(=O)C;cOC IMPPAT3_PHYID007018 CID_91752786 Isoaromadendrene isoaromadendrene|iso-aromadendrene CID_91752786 CC1CCC2C1C1C(C1(C)C)CC=C2 CCCCCC5CCC3C)C))CC=C7 InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3 IHQUEBHATOOKPN-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=CC2CCCC2C2CC2C1 CC=CC IMPPAT3_PHYID007019 CID_70699355 Stigmasteryl glucoside stigmasteryl glucoside CID_70699355 CHEBI:176234 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H]CC6O))O))O))))))))))))))))))))))C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 VWDLOXMZIGUBKM-PLWLBJPKSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;C/C=C/C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID007020 CID_24898872 Clausine L clausine-l CID_24898872 CHEMBL2037029 CHEBI:173802 ZINC000014445256 9ALK8P8JQ2 COC(=O)c1cc2c(cc1OC)[nH]c1c2cccc1 COC=O)cccccc6OC))))[nH]cc5cccc6 InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3 BYDOYRHWHKPKQP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC(=O)OC;cOC;c[nH]c IMPPAT3_PHYID007021 CID_20746 3-Methyl-9H-carbazole 3-methylcarbazole|3-methylcarbazole CID_20746 CHEMBL1173768 ZINC000001869244 18UX66Z45K SCHEMBL262221 MolPort-003-723-930 Cc1ccc2c(c1)c1ccccc1[nH]2 Ccccccc6)cccccc6[nH]9 InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3 PHKYYUQQYARDIU-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 c[nH]c IMPPAT3_PHYID007022 CID_5319962 Murrayacine murrayacine|Murrayacine CID_5319962 O=Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cccc1 O=Ccccccc6OCC)C)C=C6))))))[nH]cc5cccc6 InChI=1S/C18H15NO2/c1-18(2)8-7-13-16-14(9-11(10-20)17(13)21-18)12-5-3-4-6-15(12)19-16/h3-10,19H,1-2H3 UBTAPPWQYRWQOH-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cC=O;cOC;cC=CC;c[nH]c IMPPAT3_PHYID007023 CID_96942 Murrayanine murrayanine|Murrayanine|murrayanine (1-methoxy-3-formylcarbazole) CID_96942 CHEMBL1689802 CHEBI:69934 3NIN8IA768 SCHEMBL3087481 COc1cc(C=O)cc2c1[nH]c1c2cccc1 COcccC=O))ccc6[nH]cc5cccc6 InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 FWNZQNAJETXQPP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c;cC=O IMPPAT3_PHYID007024 CID_6854 Carbazole carbazole|carbazole CID_6854 CHEMBL243580 CHEBI:27543 ZINC000100009863 0P2197HHHN SCHEMBL7650 MolPort-000-872-045 c1ccc2c(c1)[nH]c1c2cccc1 cccccc6)[nH]cc5cccc6 InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H UJOBWOGCFQCDNV-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 c[nH]c IMPPAT3_PHYID007025 CID_133562511 Clausantalene clausantalene CID_133562511 CC(=CC[C@H]([C@@]1(C)C2CCC([C@@]1(C)O)C2)O)C CC=CC[C@H][C@@]C)CCCC[C@@]6C)O))C5))))))O))))C InChI=1S/C15H26O2/c1-10(2)5-8-13(16)14(3)11-6-7-12(9-11)15(14,4)17/h5,11-13,16-17H,6-9H2,1-4H3/t11?,12?,13-,14-,15-/m1/s1 VORYVMSYLVEJBA-CLACGNGHSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC=C(C)C;CO IMPPAT3_PHYID007026 CID_14282362 1-Methoxy-2-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde indizoline CID_14282362 ZINC000014516916 O=Cc1cc2c(c(c1CC=C(C)C)OC)[nH]c1c2cccc1 O=Ccccccc6CC=CC)C)))))OC)))[nH]cc5cccc6 InChI=1S/C19H19NO2/c1-12(2)8-9-14-13(11-21)10-16-15-6-4-5-7-17(15)20-18(16)19(14)22-3/h4-8,10-11,20H,9H2,1-3H3 FRQNYPFNOITCMV-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;CC=C(C)C;cOC;c[nH]c IMPPAT3_PHYID007027 CID_128834 Chalepensin chalepensin CID_128834 CHEMBL1333931 CHEBI:3572 ZINC000000898126 SCHEMBL15941545 MolPort-001-741-152 C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C C=CCcccccccoc5cc9oc%13=O))))))))))))))C)C InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 FYCCCUNGXGKNJV-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 C=CC;coc;c=O IMPPAT3_PHYID007028 CID_170935 6-(2,2-Dimethylcyclopropyl)furo[3,2-g]chromen-7-one clausindine|rutolide CID_170935 O=c1oc2cc3occc3cc2cc1C1CC1(C)C O=cocccoccc5cc9cc%13CCC3C)C InChI=1S/C16H14O3/c1-16(2)8-12(16)11-6-10-5-9-3-4-18-13(9)7-14(10)19-15(11)17/h3-7,12H,8H2,1-2H3 IXLICOBIKMGSAV-UHFFFAOYSA-N CC1CC2CC3CCCC3CC2CC1C1CC1 OC1OC2CC3OCCC3CC2CC1C1CC1 O=c1oc2cc3occc3cc2cc1C1CC1 c=O;coc IMPPAT3_PHYID007029 CID_73809332 Isodaucene isodaucene CID_73809332 CC1=CCC2(C(CC1)C(CC2)C(=C)C)C CC=CCCCCC7))CCC5))C=C)C))))C InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,13-14H,1,5-6,8-10H2,2-4H3 RLNLRKHTQIXWHM-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID007030 CID_71586811 Coumane cyclopropylcoumarin CID_71586811 9GH194GRKB O=C1Oc2ccccc2[C@@H]2[C@H]1C2 O=COcccccc6[C@@H][C@H]%10C3 InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1 BSNSPNHWEMGXBT-HTQZYQBOSA-N CC1CC2CCCCC2C2CC12 OC1OC2CCCCC2C2CC12 O=C1Oc2ccccc2C2CC12 cOC(=O)C IMPPAT3_PHYID007031 CID_49940 Clausmarin A clausmarin a CID_49940 C=CC(c1cc2cc3CC4OC(CCC4(Oc3cc2oc1=O)C)C(O)(C)C)(C)C C=CCcccccCCOCCCC6Oc%10cc%14oc%18=O)))))))C))))CO)C)C)))))))))))C)C InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3 KQYZOQQWBTXSDF-UHFFFAOYSA-N CC1CCC2CC3CC4CCCCC4CC3CC2C1 OC1CCC2CC3CC4OCCCC4OC3CC2O1 O=c1ccc2cc3c(cc2o1)OC1CCCOC1C3 C=CC;COC;cOC;coc;c=O;CO IMPPAT3_PHYID007032 CHEMSPIDER_4442271 Lansine Lansine COc1ccc2c(c1)c1cc(C=O)c(cc1[nH]2)O COcccccc6)cccC=O))ccc6[nH]9)))O InChI=1S/C14H11NO3/c1-18-9-2-3-12-11(5-9)10-4-8(7-16)14(17)6-13(10)15-12/h2-7,15,17H,1H3 INFFNJXOAJWVCS-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;cC=O;c[nH]c;cO IMPPAT3_PHYID007033 CID_13592842 (1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one cycloclausenamide CID_13592842 ZINC000013414899 O=C1N(C)[C@H]2[C@H]([C@@H]1O[C@@H]2c1ccccc1)c1ccccc1 O=CNC)[C@H][C@H][C@@H]5O[C@@H]5cccccc6)))))))))cccccc6 InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m1/s1 QVGJMLNUOQHRAS-TWMKSMIVSA-N CC1CC2C(C3CCCCC3)CC1C2C1CCCCC1 OC1NC2C(C3CCCCC3)OC1C2C1CCCCC1 O=C1NC2C(c3ccccc3)OC1C2c1ccccc1 CN(C)C(=O)C;COC IMPPAT3_PHYID007034 CID_14219463 Lansiol lansiol|Lansiol CID_14219463 CC(C1CCC2(C1(C)CC=C1C2CCC2C1(C)CCC(C2(C)C)O)C)CC(C(C(=C)C)(C)C)C CCCCCCC5C)CC=CC6CCCC6C)CCCC6C)C))O)))))))))))))C)))))CCCC=C)C))C)C))C InChI=1S/C33H56O/c1-21(2)29(5,6)23(4)20-22(3)24-14-18-33(11)26-12-13-27-30(7,8)28(34)16-17-31(27,9)25(26)15-19-32(24,33)10/h15,22-24,26-28,34H,1,12-14,16-20H2,2-11H3 CGINCLVPUDBIKV-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID007035 CID_11414008 Lansiumamide A lansiumamide a|Lansiumamide A|lansiumamide a(n-cis-styryl cinnamamide) CID_11414008 O=C(/C=C/c1ccccc1)N/C=C\c1ccccc1 O=C/C=C/cccccc6))))))))N/C=C\cccccc6 InChI=1S/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/b12-11+,14-13- DAZFHZLCFLDNPG-WCYNZMGESA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NC=Cc1ccccc1 c/C=C\NC(=O)/C=C/c IMPPAT3_PHYID007036 CID_131752476 Lansiumamide C lansiumamide c|Lansiumamide C|lansiumamide c(n-methyl-n-phenyl-ethyl- cinnamamide) CID_131752476 ZINC000014651819 CN(C(=O)/C=C\c1ccccc1)CCc1ccccc1 CNC=O)/C=C\cccccc6)))))))))CCcccccc6 InChI=1S/C18H19NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3/b13-12- FXOMVQIRHBIDBI-SEYXRHQNSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 c/C=C\C(=O)N(C)C IMPPAT3_PHYID007037 CID_128412 Clausenamide clausenamide CID_128412 CHEMBL508970 ZINC000005967137 SCHEMBL6369855 O[C@@H]([C@H]1N(C)C(=O)[C@@H]([C@H]1c1ccccc1)O)c1ccccc1 O[C@@H][C@H]NC)C=O)[C@@H][C@H]5cccccc6)))))))O)))))cccccc6 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1 WGYGSZOQGYRGIP-MWDXBVQZSA-N CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C(CC2CCCCC2)N1 O=C1CC(c2ccccc2)C(Cc2ccccc2)N1 CO;CN(C)C(=O)C IMPPAT3_PHYID007038 CID_96944 Glycozoline glycozoline|3-methyl-6-methoxy-carbazole(glycozoline)|3-methyl-6-methoxy-carbazole(glycozoline)|Glycozoline CID_96944 CHEMBL2260669 SCHEMBL11981403 COc1ccc2c(c1)c1cc(C)ccc1[nH]2 COcccccc6)cccC)ccc6[nH]9 InChI=1S/C14H13NO/c1-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14(12)15-13/h3-8,15H,1-2H3 GQGQTPKMCGBOKG-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c IMPPAT3_PHYID007039 CID_24874130 (3R,4S)-3-hydroxy-1-methyl-4,5-diphenyl-3,4-dihydropyridin-2-one homoclausenamide CID_24874130 ZINC000000004773 O=C1N(C)C=C([C@@H]([C@H]1O)c1ccccc1)c1ccccc1 O=CNC)C=C[C@@H][C@H]6O))cccccc6)))))))cccccc6 InChI=1S/C18H17NO2/c1-19-12-15(13-8-4-2-5-9-13)16(17(20)18(19)21)14-10-6-3-7-11-14/h2-12,16-17,20H,1H3/t16-,17+/m0/s1 INMHUVDZWKKAOF-DLBZAZTESA-N CC1CCC(C2CCCCC2)C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C(C2CCCCC2)CN1 O=C1CC(c2ccccc2)C(c2ccccc2)=CN1 cC1=CN(C)C(=O)CC1;CO IMPPAT3_PHYID007040 CID_14804151 methyl 6-methoxy-9H-carbazole-3-carboxylate methyl 6-methoxycarbazole-3-carboxylate|methyl-6-methoxycarbazole-3-carboxylate CID_14804151 CHEMBL2036043 CHEBI:173806 ZINC000014445259 SCHEMBL19331068 COc1ccc2c(c1)c1cc(ccc1[nH]2)C(=O)OC COcccccc6)cccccc6[nH]9))))C=O)OC InChI=1S/C15H13NO3/c1-18-10-4-6-14-12(8-10)11-7-9(15(17)19-2)3-5-13(11)16-14/h3-8,16H,1-2H3 ANFDUFMLLFNVTE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c;cC(=O)OC IMPPAT3_PHYID007041 CID_504069 Methyl 3-carbazolecarboxylate methyl carbazole-3-carboxylate|Methyl carbazole-3-carboxylate CID_504069 CHEMBL446253 ZINC000003641060 SCHEMBL71508 MolPort-023-298-856 COC(=O)c1ccc2c(c1)c1ccccc1[nH]2 COC=O)cccccc6)cccccc6[nH]9 InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 LZXXHWWSVRIDGR-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 c[nH]c;cC(=O)OC IMPPAT3_PHYID007042 CID_5375648 Wampetin wampetin|Wampetin CID_5375648 CHEBI:175695 SCHEMBL19345987 C/C(=C/COc1c2occc2cc2c1oc(=O)cc2)/CC1C=C(C(=O)O1)C C/C=C/COccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC=O)O5))C InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5- XVVBVBKVMMNZHB-XGICHPGQSA-N CC1CCC(CCCCCC2C3CCCC3CC3CCC(C)CC32)C1 OC1CCC(CCCCOC2C3OCCC3CC3CCC(O)OC32)O1 O=C1C=CC(CC=CCOc2c3occc3cc3ccc(=O)oc23)O1 C/C=C(/C)C;cOC;coc;c=O;CC1=CCOC1=O IMPPAT3_PHYID007043 CID_85584195 Lansimide 3 lansimide 3 CID_85584195 CHEBI:172147 COC(C1N(C)C(=O)C(C1c1ccccc1)O)c1ccccc1 COCCNC)C=O)CC5cccccc6)))))))O)))))cccccc6 InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3 MNNOPIIJDXUZST-UHFFFAOYSA-N CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C(CC2CCCCC2)N1 O=C1CC(c2ccccc2)C(Cc2ccccc2)N1 COC;CC(=O)N(C)C;CO IMPPAT3_PHYID007044 CID_10519101 Lansamide 4 lansimide 4 CID_10519101 CHEBI:141548 COC1N(C)C(=O)C(C(C1c1ccccc1)c1ccccc1)O COCNC)C=O)CCC6cccccc6)))))))cccccc6)))))))O InChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3 HGOXSQCBJLZRJO-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C(C2CCCCC2)CN1 O=C1CC(c2ccccc2)C(c2ccccc2)CN1 COC(C)N(C)C(=O)C;CO IMPPAT3_PHYID007045 CID_44563408 Cleistanthin A cleistanthin a|cleistanthin|cleistanthin A CID_44563408 CHEMBL514923 CHEBI:3737 ZINC000004098753 SCHEMBL515786 CO[C@H]1[C@H](OC)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 CO[C@H][C@H]OC))CO[C@H][C@@H]6O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1 FCOQWUOWHWHTJP-DZXBDMBVSA-N CC1CCC2C(CC3CCCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCCO1 COC;c1cOCO1;cO[C@@H](C)OC;CO;cC(=O)OC;cOC IMPPAT3_PHYID007046 CID_100492 Diphyllin diphyllin CID_100492 CHEMBL221190 CHEBI:4645 ZINC000000828203 W4PN5LDP26 SCHEMBL1061765 MolPort-001-933-059 COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))O InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 VMEJANRODATDOF-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 cOC;c1cOCO1;cC(=O)OC;cO IMPPAT3_PHYID007047 CID_119458 Cleistanthin B cleistanthin b CID_119458 CHEMBL601587 CHEBI:84407 OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1 BJGIWVGXMRUMNA-WBYCZGBQSA-N CC1CCC2C(CC3CCCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCCO1 CO;c1cOCO1;cO[C@@H](C)OC;cC(=O)OC;cOC IMPPAT3_PHYID007048 CID_16745513 (3S,3aalpha,6aalpha)-3alpha,6alpha-Bis(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-ol 4-hydroxysesamin|4-hydroxysesamin CID_16745513 CHEMBL1380003 OC1O[C@@H]([C@@H]2[C@H]1[C@H](OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 OCO[C@@H][C@@H][C@H]5[C@H]OC5))cccccc6)OCO5)))))))))))cccccc6)OCO5 InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19+,20?/m0/s1 AWLJZFUREZNLGG-TWBLDSMASA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 COC(O)C;COC;c1cOCO1 IMPPAT3_PHYID007049 CID_86583367 Cleistanthin C cleistanthin c|cleistanthin C CID_86583367 CHEBI:84408 ZINC000223075820 OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1OC)OC)O)O)O OC[C@H]O[C@@H]OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5))))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6OC)))OC)))O)))))))O))O InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1 SOUKMFVXMWFSFB-ZQJLHNCHSA-N CC1CCC2C(CC3CCC(CC4CCCCC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCC(OC4CCCCO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1 CO;cO[C@@H](C)OC;cC(=O)OC;cOC;c1cOCO1;CO[C@@H](OC)C;COC IMPPAT3_PHYID007050 CHEMSPIDER_34448998 Cleistanthin D cleistanthin D|cleistanthin d COC[C@H]1O[C@H]([C@@H]([C@H]1OC)OC)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 InChI=1S/C29H30O11/c1-31-12-22-26(34-4)27(35-5)29(39-22)40-25-16-10-20(33-3)19(32-2)9-15(16)23(24-17(25)11-36-28(24)30)14-6-7-18-21(8-14)38-13-37-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1 XKNYFHSUBJVWQX-YXPSQANSSA-N CC1CCC2C(CC3CCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCO1 COC;cO[C@@H](C)OC;c1cOCO1;cC(=O)OC;cOC IMPPAT3_PHYID007051 CID_86583369 cleistanthin E cleistanthin e CID_86583369 CHEBI:84416 ZINC000255272632 COC[C@H]1O[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))O[C@@H]CO[C@H][C@@H][C@H]6OC)))OC)))O[C@@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1 VBUYDYFOLFVYET-YSGUZRDFSA-N CC1CCC2C(CC3CCC(CC4CCC(CC5CCCC5)CC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCC(OC4CCC(OC5CCCO5)CO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCC(OC3CCCO3)CO2)CO1 COC;CO[C@@H](C)OC;CO[C@@H](OC)C;CO;cO[C@@H](C)OC;cC(=O)OC;cOC;c1cOCO1 IMPPAT3_PHYID007052 CID_193042 Dihydrocubebin (-)-dihydro-cubebin|(-)dihydrocubebin|dihydrocubebin|(-)-dihydrocubebin CID_193042 CHEMBL486597 CHEBI:543841 ZINC000000899938 SCHEMBL15775181 OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 OC[C@@H][C@@H]Ccccccc6)OCO5)))))))))CO)))Ccccccc6)OCO5 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1 JKCVMTYNARDGET-HOTGVXAUSA-N C(CCC1CCC2CCCC2C1)CC1CCC2CCCC2C1 C(CCC1CCC2OCOC2C1)CC1CCC2OCOC2C1 c1cc2c(cc1CCCCc1ccc3c(c1)OCO3)OCO2 CO;c1cOCO1 IMPPAT3_PHYID007053 CID_363127 Taiwanin C taiwanin c|Taiwanin C CID_363127 CHEMBL65755 ZINC000001619649 O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2 O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6)OCO5 InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2 YMGOOHXUOWZQOE-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007054 CID_493164 Taiwanin E taiwanin e|Taiwanin E CID_493164 CHEMBL468453 ZINC000014640947 SCHEMBL15363973 Oc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 OccCOC=O)c5ccc9ccOCOc5c9)))))))))cccccc6)OCO5 InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2 YYFMUDJSHVYJGD-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 cO;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007055 CID_10927155 Wodeshiol wodeshiol|wodeshiol CID_10927155 O[C@@]12CO[C@@H]([C@@]2(O)CO[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O[C@]CO[C@@H][C@@]5O)CO[C@@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O8/c21-19-7-24-18(12-2-4-14-16(6-12)28-10-26-14)20(19,22)8-23-17(19)11-1-3-13-15(5-11)27-9-25-13/h1-6,17-18,21-22H,7-10H2/t17-,18-,19+,20+/m1/s1 IPWXMGAKBVCNDA-ZRNYENFQSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO;COC;c1cOCO1 IMPPAT3_PHYID007056 CID_10625 Triacanthine Triacanthine|2-(3-methyl-but-2-enyl-amino)-purin-6-one|triacanthine|Triacanthine CID_10625 ZINC000002036731 299A0P8472 SCHEMBL4541360 CC(=CCn1cnc2c1c(N)ncn2)C CC=CCncncc5cN)ncn6)))))))))))C InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-10-8(15)9(11)12-5-13-10/h3,5-6H,4H2,1-2H3,(H2,11,12,13) QMJOEWBOCAQPCN-UHFFFAOYSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 CC=C(C)C;cn(C)c;cnc;cN IMPPAT3_PHYID007057 CID_194458 Clematoside S clematoside s CID_194458 ZINC000256297213 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1 IAGSHEHQJJTLLR-MYLSNVMOSA-N C1CCC(CC2CCCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CC=C(C)C;CC(=O)O;CO[C@@H](OC)C;CO[C@@H](C)OC IMPPAT3_PHYID007058 CID_179846 Clemontanoside B clemontanoside b CID_179846 OCC1OC(OC2C(OC(C(C2O)O)COC2OC(C)C(C(C2O)O)O)OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)C)OC4OC(CO)C(C(C4O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))COCOCC)CCC6O))O))O)))))))))OC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C))OCOCCO))CCC6O))O))O)))))))))))))))))C6CCCC%10))C)C)))))C))))))))))CCC6O))O))O InChI=1S/C54H88O22/c1-23-32(57)36(61)40(65)44(70-23)69-22-28-35(60)39(64)43(75-46-42(67)38(63)34(59)27(21-56)72-46)47(73-28)76-48(68)54-17-15-49(2,3)19-25(54)24-9-10-30-51(6)13-12-31(74-45-41(66)37(62)33(58)26(20-55)71-45)50(4,5)29(51)11-14-53(30,8)52(24,7)16-18-54/h9,23,25-47,55-67H,10-22H2,1-8H3 HNMWWBLBQZSWGD-UHFFFAOYSA-N CC(CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)OC;CC=C(C)C IMPPAT3_PHYID007059 CID_44152888 Clemontanoside C clemontanoside c CID_44152888 OCC1(C)[C@H](CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O OCCC)[C@H]CC[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C46H74O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-35(61-37-33(53)31(51)25(48)19-57-37)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24+,25-,26-,27?,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,42-,43?,44+,45+,46-/m0/s1 SRDUPQHIHLKHRT-GXKUWUOPSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;CC(=O)O;CO[C@@H](OC)C;CO[C@@H](C)OC IMPPAT3_PHYID007060 CID_102153907 Aurantiamide benzoate aurantiamide benzoate CID_102153907 ZINC000013374328 O=C([C@@H](NC(=O)c1ccccc1)Cc1ccccc1)N[C@@H](Cc1ccccc1)COC(=O)c1ccccc1 O=C[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))N[C@@H]Ccccccc6)))))))COC=O)cccccc6 InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1 WJJGUIYRXBJSMQ-VMPREFPWSA-N CC(CCC(CC1CCCCC1)CC(C)C(CC1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 OC(NC(CC1CCCCC1)C(O)NC(COC(O)C1CCCCC1)CC1CCCCC1)C1CCCCC1 O=C(NC(Cc1ccccc1)C(=O)NC(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 CNC(C)=O;cC(=O)NC;cC(=O)OC IMPPAT3_PHYID007061 CID_44421647 Cabralealactone cabralealactone CID_44421647 CHEMBL225315 CHEBI:70268 ZINC000028639129 MolPort-035-706-359 O=C1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C O=CCC[C@@]O5)C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1 NOLGXQBEFHYZHI-QPBHWVAKSA-N CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)C1 O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)C1 CC(=O)OC;CC(=O)C IMPPAT3_PHYID007062 CID_101317834 [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate brachycarpone CID_101317834 CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]3[C@]1(C)CCC(=O)O1)(C)C CC=O)O[C@@H]CC=O)OC[C@H][C@@]7C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H]5[C@]C)CCC=O)O5)))))))))))))))C)C InChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1 YRZWUYVBIAACPY-MPRQTAEQSA-N CC1CCC2CCC3C(CCC4C(C5CCC(C)C5)CCC43)C2CC1 OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)CO1 O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)CO1 CC(=O)OC;COC(=O)C IMPPAT3_PHYID007063 CID_15953752 Quercetin 3,7-dirhamnoside quercetin-3,7-di-o-rhamnoside CID_15953752 CHEBI:133245 ZINC000059402085 MolPort-005-944-988 O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)C O[C@H][C@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O)))))))))))))O[C@H][C@@H][C@H]6O))O))C InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 GXLQUHPXGLZNGE-BJBZVNFPSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID007064 CID_5315964 2-Oxazolidinethione, 5-ethyl-5-methyl-, (S)- 2-oxazolidinethione, 5-ethyl-5-methyl-, (s)-|cleomin CID_5315964 C[C@]1(CC)CNC(=S)O1 C[C@]CC))CNC=S)O5 InChI=1S/C6H11NOS/c1-3-6(2)4-7-5(9)8-6/h3-4H2,1-2H3,(H,7,9)/t6-/m0/s1 GMDUYWRBDHXKMS-LURJTMIESA-N CC1CCCC1 SC1NCCO1 S=C1NCCO1 S=C1NCCO1 IMPPAT3_PHYID007065 CID_5315773 Centaureidin centaureidin CID_5315773 CHEMBL77552 CHEBI:69356 ZINC000003871987 548R7290J9 SCHEMBL9953 MolPort-023-274-268 COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC COcccccc6O)))cocccO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 BZXULYMZYPRZOG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID007066 CID_72937 Viscosin viscosin CID_72937 CHEMBL4059769 085QZ2A9M9 CCCCCCC[C@H](CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)CC(C)C)CO)[C@H](CC)C)CCC(=O)O)CC(C)C)O CCCCCCC[C@H]CC=O)N[C@H]C=O)N[C@@H]C=O)N[C@@H][C@@H]C)OC=O)[C@@H]NC=O)[C@@H]CO))NC=O)[C@H]CCC)C)))NC=O)[C@H]NC=O)[C@@H]NC=O)[C@H]NC%22=O)))CC)C)))))CCC)C))))))CO)))))))))))[C@H]CC))C)))))))))CCC=O)O)))))))CCC)C)))))))O InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35+,36-,37-,38-,39+,40+,43+,44-,45+/m0/s1 QYEWAEAWMXRMHB-YFTUCIGFSA-N CC1CCCC(C)CCC(C)CCC(C)CCC(C)CCC(C)CCC(C)CC1 OC1CCOC(O)CNC(O)CNC(O)CNC(O)CNC(O)CNC(O)CN1 O=C1CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 CC(=O)NC;CNC(C)=O;COC(=O)C;CNC(=O)C;CO;CC(=O)O IMPPAT3_PHYID007067 CID_10552492 Cleoginol cleogynol CID_10552492 CC([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@]31CCC(OC3)(C2(C)C)O)C)(O)C CC[C@@H]CC[C@@]O5)C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6CCCOC6))C6C)C))O)))))))))))))C)))))))))O)C InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22+,23+,26-,27-,28+,29-,30?/m1/s1 VQVGNVXQGAGQRV-BSEJDZQBSA-N C1CCC(C2CCC3C2CCC2C3CCC3CC4CCC32CC4)C1 C1COC(C2CCC3C2CCC2C3CCC3CC4CCC32CO4)C1 C1COC(C2CCC3C2CCC2C3CCC3CC4CCC32CO4)C1 CO;COC;COC(O)(C)C IMPPAT3_PHYID007068 CID_44584607 Polacandrin polacandrin|Polacandrin CID_44584607 CHEMBL473055 CHEBI:66768 ZINC000044417100 O[C@@H]1C[C@@H]2[C@@]3(C)[C@H](O)C[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C)(C)C)O O[C@@H]C[C@@H][C@@]C)[C@H]O)C[C@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@]C)CC[C@H]O5)CO)C)C))))))))C))C)))))C)C))O InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1 ZDMWPLUKUXQVLI-QXTFULOPSA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 CO;COC IMPPAT3_PHYID007069 CID_433424 Cleomeolide cleomeolide|cleomeolide CID_433424 O=C1OC2(C)CCC=C1CCC1(C)C(C)CCC(CC2O)C1=C O=COCC)CCC=C7CCCC)CC)CCCCC%14O)))C6=C InChI=1S/C20H30O3/c1-13-7-8-16-12-17(21)20(4)10-5-6-15(18(22)23-20)9-11-19(13,3)14(16)2/h6,13,16-17,21H,2,5,7-12H2,1,3-4H3 SHAHCGJNHYXFLV-UHFFFAOYSA-N CC1CC2CCCC1CCC1CCCC(CC2)C1C CC1C2CCCC1CCC1CCCC(CC2)OC1O C=C1C2CCCC1CCC1CCC=C(CC2)C(=O)O1 CC=C(C)C(=O)OC;CO;C=C(C)C IMPPAT3_PHYID007070 CID_156875 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one cleomiscosin b CID_156875 OC[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1c1ccc(c(c1)OC)O)oc(=O)cc3 OC[C@H]OccOC))cccc6O[C@@H]%10cccccc6)OC)))O))))))))oc=O)cc6 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 XGADTAYOFHOFIW-NVXWUHKLSA-N CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1 OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1 O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3 CO;cOC;cO;coc;c=O IMPPAT3_PHYID007071 CID_44259089 Kaempferide 3-glucuronide kaempferide-3-glucuronide CID_44259089 COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(C(=O)O)C(C(C1O)O)O)O COcccccc6))cocccO)ccc6c=O)c%10OCOCC=O)O))CCC6O))O))O)))))))))O InChI=1S/C22H20O12/c1-31-10-4-2-8(3-5-10)18-19(14(25)13-11(24)6-9(23)7-12(13)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30) FGOHVEYPHSAVIG-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;coc;c=O;cOC(C)OC;CC(=O)O IMPPAT3_PHYID007072 CID_3084390 Sorbifolin sorbifolin|Sorbifolin CID_3084390 CHEMBL3740428 SCHEMBL739122 COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O COcccoccc=O)c6cc%10O))O)))))cccccc6))O InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 UWARRXZVZDFPQU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID007073 CID_442547 Uncinatone uncinatone|Uncinatone CID_442547 CHEMBL4159483 CHEBI:9861 ZINC000004098464 SCHEMBL4743868 MolPort-039-338-328 C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C C[C@H]CccO5)cO)ccc6O))C=O)C=C[C@]6C)CCC=C6C))C InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1 IQGPVLVWUUPQMQ-FVINQWEUSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1CC2CCCCC2C2CC3OCCC3CC12 O=C1C=C2C=CCCC2c2cc3c(cc21)CCO3 cOC;cO;cC(=O)C=C(C)C(C)=C(C)C IMPPAT3_PHYID007074 CID_442014 Clerodin clerodin CID_442014 CHEMBL2269422 CHEBI:67461 ZINC000004097884 SCHEMBL21646206 MolPort-005-945-637 CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6CCC[C@]%10CO3)))))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 CNIWQELMLPUFOS-NVSXQWMQSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 COC(C)=O;CC(=O)OC;C[C@@]1(C)CO1;CO[C@H]1CC=CO1 IMPPAT3_PHYID007075 CID_192984 Oncinotine oncinotine CID_192984 NCCCCN1CCCN2CCCC[C@H]2CCCCCCCCCCC1=O NCCCCNCCCNCCCC[C@H]6CCCCCCCCCCC%21=O InChI=1S/C23H45N3O/c24-17-10-12-19-26-21-13-20-25-18-11-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/t22-/m1/s1 BMGOFEXYTOOWHE-JOCHJYFZSA-N CC1CCCCCCCCCCC2CCCCC2CCCC1 OC1CCCCCCCCCCC2CCCCN2CCCN1 O=C1CCCCCCCCCCC2CCCCN2CCCN1 CN;CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID007076 CID_168849 Pectolinarin Neolinarin|pectolinarin CID_168849 CHEMBL445978 CHEBI:156327 ZINC000049823152 BY44L9O1RR SCHEMBL14916947 MolPort-000-760-833 COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC COccO[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))c=O)cco6)cccccc6))OC InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 DUXQKCCELUKXOE-CBBZIXHGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 c=O;cOC;coc;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;cO IMPPAT3_PHYID007077 CHEMSPIDER_10145736 Hispidulin-7-o-glucuronide Hispidulin-7-O-glucuronide|hispidulin-7-o-glucuronide COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O COccO[C@@H]O[C@H]C=O)O))[C@@H][C@H][C@H]6O))O))O))))))cccc6O))c=O)cco6)cccccc6))O InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18-,20+,22-/m1/s1 GVEZRDBRYNJUDQ-LJKBXEIESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO;cO[C@@H](C)OC;CC(=O)O;CO;c=O;coc IMPPAT3_PHYID007078 CID_185617 Scutellarin 7-o-glucuronides ofscutellarein|scutellarein-7-glucuronide|scutellarin|Scutellarein-7-glucuronide|Scutellarin|scutellarin (glucuronide)|scutellarein 7-glucuronide CID_185617 CHEMBL487805 CHEBI:61278 ZINC000021992916 16IGP0ML9A SCHEMBL4211849 MolPort-001-740-714 OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 DJSISFGPUUYILV-ZFORQUDYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID007079 CID_101289792 Clerodone clerodone|clerodone CID_101289792 ZINC000096331842 CC([C@@H]1CC[C@]2([C@H]1[C@H]1C(=O)C[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C CC[C@@H]CC[C@][C@H]5[C@H]C=O)C[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 QDEOBJOJWNHBGH-GTJNZXJFSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 O=C1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 CC(=O)C IMPPAT3_PHYID007080 CID_92927 3-Methylheptan-2-one 3-methyl-2-heptanone CID_92927 SCHEMBL859004 MolPort-006-114-234 CCCCC(C(=O)C)C CCCCCC=O)C))C InChI=1S/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3 UHRZLJZZZDOHEX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007081 CID_14066 3-Acetyl-1-propanol γ-acetopropanol CID_14066 ZINC000001562396 SCHEMBL53922 MolPort-001-790-609 OCCCC(=O)C OCCCC=O)C InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 JSHPTIGHEWEXRW-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID007082 CID_539036 N-Cyanomethyl-N-methylacetamide n-cyanomethyl-n-methylacetamide CID_539036 ZINC000045049098 SCHEMBL1802826 MolPort-012-510-379 CN(C(=O)C)CC#N CNC=O)C))CC#N InChI=1S/C5H8N2O/c1-5(8)7(2)4-3-6/h4H2,1-2H3 QITPLPZRGCEKHE-UHFFFAOYSA-N CC(=O)N(C)C;CC#N IMPPAT3_PHYID007083 CID_15173883 4H-1,3-oxazin 4h-1,3-oxazin CID_15173883 C1C=COC=N1 CC=COC=N6 InChI=1S/C4H5NO/c1-2-5-4-6-3-1/h1,3-4H,2H2 IQOZTIKBIHWYQQ-UHFFFAOYSA-N C1CCCCC1 C1CNCOC1 C1=COC=NC1 C1=COC=NC1 IMPPAT3_PHYID007084 CID_19211 2-tert-Butyl-1,4-benzoquinone tert-butyl-p-benzoquinone CID_19211 CHEMBL2252966 ZINC000001713758 F18QT8490S SCHEMBL49453 MolPort-003-932-638 O=C1C=CC(=O)C(=C1)C(C)(C)C O=CC=CC=O)C=C6)CC)C)C InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3 NCCTVAJNFXYWTM-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=CC(=O)C=CC1=O IMPPAT3_PHYID007085 CID_5488681 beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, methyl ester methyl ester of acacetin-7-o-glucuronide CID_5488681 COC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O COC=O)[C@H]OCOcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,21-,23?/m0/s1 NCDRCVIENURMRZ-XURRJDJLSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;COC(C)=O;cOC(C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID007086 CID_442013 Clerodendrin A clerodendrin a|clerodendrin A CID_442013 CHEMBL2269683 CHEBI:3741 ZINC000008234242 CC[C@](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C=C([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C CC[C@]C=O)O[C@H][C@H]O)C[C@H][C@@][C@@]6CO3)))COC=O)C))))[C@@H]OC=O)C)))C=C[C@]6C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C)))))))))))OC=O)C)))C InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1 NXKWGKNTUFLKGN-NLDKIVAHSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC(C2CC3C=COC3O2)C2CCCC3(CO3)C2C1 COC(C)=O;CO;C[C@@]1(C)CO1;CC(=O)OC;CC(=CC)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID007087 CID_15608667 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 22-dehydroclerosterol CID_15608667 ZINC000059230365 MolPort-035-706-292 CC[C@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 ZTJFINKUHDHOSM-KEJCWXRGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=C(C)C;C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID007088 CID_12315192 Orcinol glucoside sakakin CID_12315192 CHEMBL2425246 ZINC000031158791 SCHEMBL2997824 MolPort-005-944-700 OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 YTXIGTCAQNODGD-UJPOAAIJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO IMPPAT3_PHYID007089 CID_91746704 Presilphiperfol-7-ene presilphiperfol-7-ene|Presilphiperfol-7-ene CID_91746704 C[C@@H]1CCC2=C3C1CC[C@@]3(C)CC2(C)C C[C@@H]CCC=CC6CC[C@@]5C)CC8C)C InChI=1S/C15H24/c1-10-5-6-12-13-11(10)7-8-15(13,4)9-14(12,2)3/h10-11H,5-9H2,1-4H3/t10-,11?,15+/m1/s1 PLHQUFSAXMJRAY-JRDMHLJOSA-N C1CC2CCC3CCC(C1)C23 C1CC2CCC3CCC(C1)C23 C1CC2=C3C(C1)CCC3CC2 CC(=C(C)C)C IMPPAT3_PHYID007090 CID_74819460 7-epi-Silphiperfol-5-ene 7-epi-silphiperfol-5-ene CID_74819460 CC1CCC23C1CCC3(C)C=C(C2C)C CCCCCC5CCC5C)C=CC8C))C InChI=1S/C15H24/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h9-10,12-13H,5-8H2,1-4H3 OVRIZVNVMIWWMN-UHFFFAOYSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC2CCC3CCCC23C1 CC=C(C)C IMPPAT3_PHYID007091 CAS_210637-49-3 Silphiperfol-4,7(14)-diene silphiperfol-4,7(14)-diene CC1CCC23C1CCC3(C)C=C(C2=C)C CCCCCC5CCC5C)C=CC8=C))C InChI=1S/C15H22/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h9-10,13H,3,5-8H2,1-2,4H3 WBXUOIDEYMLLNE-UHFFFAOYSA-N CC1CCC2CCC3CCCC132 CC1CCC2CCC3CCCC132 C=C1C=CC2CCC3CCCC123 C=C1CCC=C1C IMPPAT3_PHYID007092 CID_91747319 Presilphiperfolan-8-ol Presilphiperfolan-8-ol CID_91747319 C[C@@H]1CCC2[C@@]3(C1CC[C@@]3(C)CC2(C)C)O C[C@@H]CCC[C@@]C6CC[C@@]5C)CC8C)C)))))))O InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15-/m1/s1 ZCRYDCBITZERMT-AEMIBAHXSA-N C1CC2CCC3CCC(C1)C23 C1CC2CCC3CCC(C1)C23 C1CC2CCC3CCC(C1)C23 CO IMPPAT3_PHYID007093 CID_91714964 ((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol β-acoradienol|((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol CID_91714964 OCC1=CCC2(CC1)C(C)CCC2C(=C)C OCC=CCCCC6))CC)CCC5C=C)C InChI=1S/C15H24O/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,12,14,16H,1,4-5,7-10H2,2-3H3 KBMDEJULGPFFGC-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID007094 CID_15227485 Guaia-3,10(14)-dien-11-ol guaia-3,10(14)-dien-11-ol|Guaia-3,10(14)-dien-11-ol CID_15227485 ZINC000015264373 CC1=CC[C@H]2[C@H]1C[C@H](CCC2=C)C(O)(C)C CC=CC[C@H][C@H]5C[C@H]CCC7=C))))CO)C)C InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1 KOMASUWOXAIAJL-MJBXVCDLSA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCCCC2C=CCC12 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID007095 CID_5363876 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one 4-oxo-β-ionone CID_5363876 SCHEMBL8390312 CC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C CC=O)/C=C/C=CC)C=O)CCC6C)C InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ OBHGOXFSRVNKBS-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)/C=C/C(=C(C)C(=O)C)C IMPPAT3_PHYID007096 CID_6427486 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate α-eudesmol acetate|alpha-Eudesmol acetate|alpha-eudesmol acetate|Eudesmol acetate,α|alpha-Eudesmol acetate CID_6427486 CC(=O)OC([C@@H]1CC[C@@]2(C(C1)C(=CCC2)C)C)(C)C CC=O)OC[C@@H]CC[C@@]CC6)C=CCC6)))C)))C)))))C)C InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3/t14-,15?,17-/m1/s1 DGEOCHVUGVJYQB-XZDBBAETSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID007097 CID_11953828 Flavonol 3-O-D-glucoside flavonol 3-o-glycoside|flavonol 3-o-d-glucoside|flavonol glycoside CID_11953828 ZINC000013514633 SCHEMBL285153 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cccc6)))))))cccccc6)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1 XUDNWQSXPROHLK-OACYRQNASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID007098 CID_5318761 Kaempferol 3-neohesperidoside kaempferol-3-o-neohesperidoside CID_5318761 CHEMBL442988 ZINC000049823026 MolPort-039-338-180 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 OHOBPOYHROOXEI-JWMUNMLDSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID007099 CID_164999 Cyanin chloride cyanin chloride CID_164999 CHEBI:38021 UTH12733J3 MolPort-003-938-841 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1 QDVZZZBBPRFPDG-DHJOXOLYSA-N C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;[Cl-] IMPPAT3_PHYID007100 CID_16173494 Ternatin A1 ternatin a1 CID_16173494 CHEBI:80436 OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)/C=C/C(=O)OC[C@H]3O[C@@H](Oc4cc(cc(c4O)O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(cc5)O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(cc6)O[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)c4[o+]c5cc(O)cc(c5cc4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))c[o+]cccO)ccc6cc%10O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))O))))))))))))[C@H][C@H][C@@H]6O))O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))[C@H][C@H][C@@H]6O))O))O InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83+,84-,85-,86-,87+,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1 VELNJBNYLCFDCI-LYUWKTHQSA-O CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCCC(CC4CC(CC5CCCC(CCC(C)CCC6CCC(CC7CCCC(CCC(C)CCC8CCC(CC9CCCCC9)CC8)C7)CC6)C5)CC(C5CC6CCCCC6CC5CC5CCCCC5)C4)C3)CC2)C1 OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCCC(OC4CC(OC5CCCC(COC(O)CCC6CCC(OC7CCCC(COC(O)CCC8CCC(OC9CCCCO9)CC8)O7)CC6)O5)CC(C5OC6CCCCC6CC5OC5CCCCO5)C4)O3)CC2)O1 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCCC(Oc4cc(OC5CCCC(COC(=O)C=Cc6ccc(OC7CCCC(COC(=O)C=Cc8ccc(OC9CCCCO9)cc8)O7)cc6)O5)cc(-c5[o+]c6ccccc6cc5OC5CCCCO5)c4)O3)cc2)O1 CO;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;c[o+]c;COC(C)=O;CC(=O)O IMPPAT3_PHYID007101 CID_101063539 Ternatin A2 ternatin a2 CID_101063539 OC[C@@H]1O[C@H](Oc2ccc(cc2)/C=C\C(=O)OC[C@@H]2O[C@H](Oc3ccc(cc3)/C=C\C(=O)OC[C@H]3O[C@H](Oc4cc(cc(c4O)O[C@H]4O[C@@H](COC(=O)/C=C\c5ccc(cc5)O[C@H]5O[C@@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)c4[o+]c5cc(O)cc(c5cc4O[C@H]4O[C@@H](COC(=O)CC(=O)O)[C@@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@@H]O[C@H]Occcccc6))/C=C\C=O)OC[C@@H]O[C@H]Occcccc6))/C=C\C=O)OC[C@H]O[C@H]Occcccc6O))O[C@H]O[C@@H]COC=O)/C=C\cccccc6))O[C@H]O[C@@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O))))))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)CC=O)O))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O))))))))))))[C@@H][C@@H][C@@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C81H90O46/c82-25-45-57(93)63(99)69(105)76(122-45)115-36-10-1-31(2-11-36)7-16-52(88)111-27-47-59(95)65(101)71(107)78(124-47)117-38-14-5-33(6-15-38)9-18-54(90)113-29-49-61(97)67(103)73(109)80(126-49)120-43-20-34(75-44(23-39-40(85)21-35(84)22-41(39)118-75)121-81-74(110)68(104)62(98)50(127-81)30-114-55(91)24-51(86)87)19-42(56(43)92)119-79-72(108)66(102)60(96)48(125-79)28-112-53(89)17-8-32-3-12-37(13-4-32)116-77-70(106)64(100)58(94)46(26-83)123-77/h1-23,45-50,57-74,76-83,93-110H,24-30H2,(H3-,84,85,86,87,92)/p+1/b16-7-,17-8-,18-9-/t45-,46-,47-,48-,49+,50-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73+,74+,76-,77-,78-,79-,80-,81-/m0/s1 SIVINWHAEBFOIY-XLRMAADOSA-O CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCCC(CC4CC(CC5CCCC(CCC(C)CCC6CCC(CC7CCCCC7)CC6)C5)CC(C5CC6CCCCC6CC5CC5CCCCC5)C4)C3)CC2)C1 OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCCC(OC4CC(OC5CCCC(COC(O)CCC6CCC(OC7CCCCO7)CC6)O5)CC(C5OC6CCCCC6CC5OC5CCCCO5)C4)O3)CC2)O1 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCCC(Oc4cc(OC5CCCC(COC(=O)C=Cc6ccc(OC7CCCCO7)cc6)O5)cc(-c5[o+]c6ccccc6cc5OC5CCCCO5)c4)O3)cc2)O1 CO;cO[C@H](C)OC;c/C=C\C(=O)OC;cO;c[o+]c;COC(C)=O;CC(=O)O IMPPAT3_PHYID007102 CID_101063541 Ternatin D1 ternatin d1 CID_101063541 O=C(OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O[C@@H]3O[C@H](C/[O+]=C(/C=Cc4ccc(cc4)O)\O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2oc3-c(cc2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(=O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O[C@@H]1O[C@H](COC(=C/C=C/2\C=CC(=O)C=C2)O)[C@H]([C@@H]([C@H]1O)O)O O=COC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]C/[O+]=C/C=Ccccccc6))O)))))))\O))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))coc-ccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))c=O)ccc6)O))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O[C@@H]O[C@H]COC=C/C=C\C=CC=O)C=C\6))))))))O))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C84H86O43/c85-41-13-1-36(2-14-41)9-21-58(91)112-31-52-64(97)69(102)74(107)80(123-52)117-44-17-5-38(6-18-44)11-23-60(93)114-33-54-66(99)71(104)76(109)82(125-54)120-49-25-40(79-51(29-46-47(88)27-43(87)28-48(46)119-79)122-84-78(111)73(106)68(101)56(127-84)35-116-62(95)30-57(89)90)26-50(63(49)96)121-83-77(110)72(105)67(100)55(126-83)34-115-61(94)24-12-39-7-19-45(20-8-39)118-81-75(108)70(103)65(98)53(124-81)32-113-59(92)22-10-37-3-15-42(86)16-4-37/h1-29,52-56,64-78,80-84,97-111H,30-35H2,(H5-,85,86,87,88,89,90,91,92,96)/p+1/b21-9?,23-11+,24-12+/t52-,53-,54-,55-,56-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-/m1/s1 BXNSJSZTRNGMSP-CMIBQNADSA-O CC1CCC(CCCCCC2CCCC(CC3CCC(CCC(C)CCC4CCCC(CC5CC(CC6CCCC(CCC(C)CCC7CCC(CC8CCCC(CCCCCC9CCCCC9)C8)CC7)C6)CC(C6CC7CCCC(C)C7CC6CC6CCCCC6)C5)C4)CC3)C2)CC1 OC1CCC(CCCOCC2CCCC(OC3CCC(CCC(O)OCC4CCCC(OC5CC(OC6CCCC(COC(O)CCC7CCC(OC8CCCC(COCCCC9CCCCC9)O8)CC7)O6)CC(C6OC7CCCC(O)C7CC6OC6CCCCO6)C5)O4)CC3)O2)CC1 O=C1C=CC(=CC=COCC2CCCC(Oc3ccc(C=CC(=O)OCC4CCCC(Oc5cc(OC6CCCC(COC(=O)C=Cc7ccc(OC8CCCC(C[O+]=CC=Cc9ccccc9)O8)cc7)O6)cc(-c6oc7cccc(=O)c-7cc6OC6CCCCO6)c5)O4)cc3)O2)C=C1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;cC=C/C(O)=[O+]/C;CO;coc;COC(C)=O;CC(=O)O;c=O;COC(O)=CC=C1C=CC(=O)C=C1 IMPPAT3_PHYID007103 CID_5490007 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione stigmast-4-en-3,6-dione|Stigmast-4-en-3,6-dione|stigmast-4-ene-3,6-dione|Stigmast-4-ene-3,6-dione CID_5490007 ZINC000028537544 SCHEMBL1654849 MolPort-023-298-997 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1 UVFOCYGYACXLAY-ZDQUCUCBSA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C(=O)C IMPPAT3_PHYID007104 CAS_13544-38-2 Karenin karenin OCc1cc(=O)c2c(o1)cc1c(c2O)CC=C(CO1)C OCccc=O)cco6)cccc6O))CC=CCO7))C InChI=1S/C15H14O5/c1-8-2-3-10-12(19-7-8)5-13-14(15(10)18)11(17)4-9(6-16)20-13/h2,4-5,16,18H,3,6-7H2,1H3 LMFRELDATPGFFD-UHFFFAOYSA-N CC1CCCC2CC3CCCCCC3CC12 OC1CCOC2CC3OCCCCC3CC12 O=c1ccoc2cc3c(cc12)CC=CCO3 CO;c=O;coc;cO;CC=C(C)C;cOC IMPPAT3_PHYID007105 CID_253613 2,3-Diphenylbenzofuran 2,3-diphenylbenzofuran|benzofurans CID_253613 CHEMBL4581433 ZINC000001708057 SCHEMBL592430 c1ccc(cc1)c1c(oc2c1cccc2)c1ccccc1 cccccc6))ccocc5cccc6)))))))cccccc6 InChI=1S/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14H MPNFMCAOBNNFJF-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3C2C2CCCCC2)CC1 c1ccc(-c2oc3ccccc3c2-c2ccccc2)cc1 coc IMPPAT3_PHYID007106 CID_21592256 Cnidioside A cnidioside a CID_21592256 ZINC000031158287 SCHEMBL15397923 MolPort-001-741-095 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc5cc9CCC=O)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h3-6,12,14-18,21-23H,1-2,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1 OHMWGMHIZWOKHV-USACIQFYSA-N C1CCC(CC2CCC3CCCC3C2)CC1 C1CCC(OC2CCC3CCOC3C2)OC1 c1cc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;coc;CC(=O)O IMPPAT3_PHYID007107 CID_62695 2-Butene but-2-ene CID_62695 CHEBI:48365 ZINC000071771985 017NGL487F SCHEMBL1168 C/C=C/C C/C=C/C InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ IAQRGUVFOMOMEM-ONEGZZNKSA-N C/C=C/C IMPPAT3_PHYID007108 CID_5317013 Edultin edultin|Edultin CID_5317013 CHEMBL1302068 CHEBI:175917 ZINC000002561231 C/C=C(\C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)/C C/C=C\C=O)O[C@@H]ccO[C@@H]5COC=O)C)))C)C))))cccc6oc=O)cc6)))))))))))))/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1 FFCDTHIJWHJUQJ-JZWAJAMXSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 C/C=C(/C)C(=O)OC;cOC;COC(C)=O;coc;c=O IMPPAT3_PHYID007109 CID_15593213 Murraol murraol|Murraol CID_15593213 ZINC000014611131 MolPort-035-705-771 COc1ccc2c(c1/C=C/C(O)(C)C)oc(=O)cc2 COcccccc6/C=C/CO)C)C)))))oc=O)cc6 InChI=1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+ MDKAWXCQYALXRL-CMDGGOBGSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c/C=C/C;CO;coc;c=O IMPPAT3_PHYID007110 CID_12444597 Umtatin umtatin|Umtatin CID_12444597 CHEMBL2087926 OCc1cc(=O)c2c(o1)cc1c(c2O)CC(O1)C(=C)C OCccc=O)cco6)cccc6O))CCO5)C=C)C InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3 MCXUZKYSWNSOMA-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CCOC2CC3OCCC3CC12 O=c1ccoc2cc3c(cc12)CCO3 CO;c=O;coc;cO;cOC;C=C(C)C IMPPAT3_PHYID007111 CID_15553295 Cniforin A cniforin a CID_15553295 ZINC000002561216 CC(=O)OC([C@H]1Oc2c([C@H]1OC(=O)C(C)C)c1oc(=O)ccc1cc2)(C)C CC=O)OC[C@H]Occ[C@H]5OC=O)CC)C)))))coc=O)ccc6cc%10))))))))))))C)C InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18+/m1/s1 GUWOWSAGEMNEHI-MSOLQXFVSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 COC(C)=O;cOC;CC(=O)OC;coc;c=O IMPPAT3_PHYID007112 CID_6436246 Columbianadin columbianadin|zosimin|Zosimin CID_6436246 CHEMBL1324067 CHEBI:132624 ZINC000005179146 MolPort-020-005-639 C/C=C(\C(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)/C C/C=C\C=O)OC[C@H]OccC5)coc=O)ccc6cc%10))))))))))))C)C))))/C InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 JRIBPWOXWIRQOQ-GHAIFCDISA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 C/C=C(/C)C(=O)OC;cOC;coc;c=O IMPPAT3_PHYID007113 CID_161409 Columbianetin acetate o-acetylcolumbianetin CID_161409 CHEBI:132626 ZINC000005166472 SCHEMBL12247775 MolPort-020-005-952 CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C CC=O)OC[C@H]OccC5)coc=O)ccc6cc%10))))))))))))C)C InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1 IQTTZQQJJBEAIM-ZDUSSCGKSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 COC(C)=O;cOC;coc;c=O IMPPAT3_PHYID007114 CID_129317384 5,7-Dihydroxy-6-(4-hydroxy-3-methylbut-2-enyl)-2-methylchromen-4-one cnidimol a CID_129317384 OCC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)C)C OCC=CCccO)cccc6O))c=O)cco6)C)))))))))))C InChI=1S/C15H16O5/c1-8(7-16)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(2)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3 UXNWJSOMYWKDPT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CO;CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID007115 CID_70697378 5,7-Dihydroxy-2-(hydroxymethyl)-4H-1-benzopyran-4-one cnidimol c CID_70697378 CHEMBL2087914 OCc1oc2cc(O)cc(c2c(=O)c1)O OCcocccO)ccc6c=O)c%10)))O InChI=1S/C10H8O5/c11-4-6-3-8(14)10-7(13)1-5(12)2-9(10)15-6/h1-3,11-13H,4H2 YFSVMSTWCJUXNI-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CO;coc;cO;c=O IMPPAT3_PHYID007116 CID_70682746 Cnidimol D cnidimol d CID_70682746 CHEMBL2087920 ZINC000013404353 OC/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)CO)/C OC/C=C\CccO)cccc6O))c=O)cco6)CO))))))))))))/C InChI=1S/C15H16O6/c1-8(6-16)2-3-10-11(18)5-13-14(15(10)20)12(19)4-9(7-17)21-13/h2,4-5,16-18,20H,3,6-7H2,1H3/b8-2- CQTONRDCBOIOBP-WAPJZHGLSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CO;C/C=C(\C)C;cO;c=O;coc IMPPAT3_PHYID007117 CID_5748344 Stigmast-7-en-3-one stigmast-7-en-3-one CID_5748344 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1 JWANJDUXWSJWER-XOLJFFFDSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;CC(=O)C IMPPAT3_PHYID007118 CID_20055192 (all-E)-6'-Apo-y-caroten-6'-al Apo-6'-lycopenal(6'-apo-4-carotene-6'-al)|apo-6'-lycopenal|apo-6’-lycopenal|Apo-6'-lycopenal CID_20055192 CHEBI:176126 ZINC000013371180 SCHEMBL38962 O=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C)))))\C))))))/C)))))/C InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+ ZXEPHOYZDSLBJV-CQOAVJQGSA-N C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=O;CC=C(C)C IMPPAT3_PHYID007119 CID_151491 3-(Pyrazol-1-yl)-L-alanine beta-pyrazol-1-yl-alanine CID_151491 CHEBI:57747 ZINC000000895518 SCHEMBL503649 MolPort-002-499-440 OC(=O)[C@H](Cn1cccn1)N OC=O)[C@H]Cncccn5))))))N InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 PIGOPELHGLPKLL-YFKPBYRVSA-N C1CCCC1 C1CNNC1 c1cn[nH]c1 CC(=O)O;cnn(C)c;CN IMPPAT3_PHYID007120 CID_489919 Hennadiol 29-hydroxylupeol|hennadiol|3,30-dihydroxy-lup-20(29)-en (hennadiol)|3,30-dihydroxy-lup-20(29)-en (hennadiol) CID_489919 CHEMBL518390 ZINC000005963890 MolPort-039-142-052 OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OCC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 ZNUAKACHFYTNFX-QGTGJCAVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID007121 CID_65040 5-Methylcytosine 5-methylcytosine CID_65040 CHEBI:27551 ZINC000000394712 6R795CQT4H SCHEMBL22008 MolPort-004-759-608 Cc1cnc(=O)[nH]c1N Cccnc=O)[nH]c6N InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) LRSASMSXMSNRBT-UHFFFAOYSA-N CC1CCCCC1 OC1NCCCN1 O=c1nccc[nH]1 cN;cnc;c=O;c[nH]c IMPPAT3_PHYID007122 CID_129650912 24-Methylcholesta-5,22-dienol 24-methylcholesta-5,22-dienol CID_129650912 OCC(C(C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C)C)C OCCCC=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)))))))))))))))))C))))C))C InChI=1S/C28H46O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h9-11,19-21,23-26,29H,6-8,12-18H2,1-5H3/t19?,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 VLWMWRUVVUBMRS-VIAXKJMFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=CC;CC=C(C)C IMPPAT3_PHYID007123 CID_129637553 24-Ethylcholesta-7,22-dienol 24-ethylcholesta-7,22-dienol|24-ethylcholesta-7, 22-dienol CID_129637553 CCC(C(CO)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C CCCCCO))C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H48O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h10-11,13,20-23,25-27,30H,6-9,12,14-19H2,1-5H3/t20-,21?,22?,23?,25-,26+,27+,28+,29-/m1/s1 DBGTUWALVWZRLX-XQWCSVHFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=CC;CC=C(C)C IMPPAT3_PHYID007124 CID_21579625 Oxyacanthan-12'-ol, 6',7-epoxy-6-methoxy-2,2'-dimethyl-, (1'alpha)- cocsulin|cocsuline CID_21579625 CHEMBL447886 SCHEMBL16251978 COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))CcccccOccccC%24)cc6)))))))c6))O)))))))C))))))))))))C InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 GOYCVNCWKXBQBF-SVBPBHIXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID007125 CID_44259755 Pendulin pendulin|Pendulin|pendulin (3-hydroxy-2,4,6,7,8-pentamethoxyphenanthrene) CID_44259755 OCC1O[C@@H](Oc2ccc(cc2)c2oc3cc(OC)c(c(c3c(=O)c2OC)O)OC)C(C([C@@H]1O)O)O OCCO[C@@H]Occcccc6))cocccOC))ccc6c=O)c%10OC)))))O))OC)))))))))))))CC[C@@H]6O))O))O InChI=1S/C24H26O12/c1-31-13-8-12-15(17(27)22(13)32-2)18(28)23(33-3)21(35-12)10-4-6-11(7-5-10)34-24-20(30)19(29)16(26)14(9-25)36-24/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14?,16-,19?,20?,24-/m1/s1 ASCBRLGHWVZBMG-UUXPKHDWSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;cOC;c=O;cO IMPPAT3_PHYID007126 CID_12310578 Isotrilobine isotrilobine CID_12310578 CHEMBL503241 ZINC000042803773 WIB21F188O SCHEMBL2996999 COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6cOccc[C@H]C%22)NC)CCc6cc%10Oc%14cc%18)OC InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 SVMNNRZZJAFEJM-NSOVKSMOSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cOc;CN(C)C IMPPAT3_PHYID007127 CID_3037884 Hirsutine hirsutine CID_3037884 CHEMBL327134 ZINC000026846321 W596OF93C7 MolPort-046-836-786 CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1 NMLUOJBSAYAYEM-AZQGJTAVSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO/C=C(\C)C(=O)OC;CN(C)C;c[nH]c IMPPAT3_PHYID007128 CHEMSPIDER_10217312 Hirsudiol hirsudiol O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C O[C@@H]C[C@@]C)[C@H]C[C@@H]6O))C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6CC[C@@]%14%10C))))C)))))))))))C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28+,29-,30-/m1/s1 OVPNXMAUIWWJFL-XEGXGYEPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;CC(=C(C)C)C IMPPAT3_PHYID007129 CID_169007 Trilobine trilobine|Trilobine CID_169007 CHEMBL500324 CHEBI:9723 6H8V6C2Q77 SCHEMBL2980757 MolPort-003-873-307 COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC COcccccc6Occcccc6))C[C@@H]NCCcc6cOccc[C@H]C%22)NC)CCc6cc%10Oc%14cc%18)OC InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1 XZAXGQMTBGFTFE-SVBPBHIXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cOc;CNC;CN(C)C IMPPAT3_PHYID007130 CID_12114535 Jamtine-N-oxide jamtine-n-oxide CID_12114535 ZINC000085951070 COC(=O)[C@@]12CCCC=C1C[N+]1([C@H]2c2cc(OC)c(cc2CC1)OC)[O-] COC=O)[C@@]CCCC=C6C[N+][C@H]9cccOC))ccc6CC%10))))OC)))))))[O-] InChI=1S/C20H25NO5/c1-24-16-10-13-7-9-21(23)12-14-6-4-5-8-20(14,19(22)26-3)18(21)15(13)11-17(16)25-2/h6,10-11,18H,4-5,7-9,12H2,1-3H3/t18-,20-,21?/m0/s1 LXHLCKTUQQZKAL-WZENJKSDSA-N C1CCC2C(C1)CCC1CC3CCCCC3C12 C1CCC2C(C1)CCN1CC3CCCCC3C21 C1=C2C[NH+]3CCc4ccccc4C3C2CCC1 COC(C)=O;CC=C(C)C;C[N+]([O-])(C)C;cOC IMPPAT3_PHYID007131 CHEMSPIDER_4476109 Erythroculine Erythroculine COC1CC=C2C3(C1)N(CC2)CCc1c3cc(C(=O)OC)c(c1)OC COCCC=CCC6)NCC5))CCcc6ccC=O)OC)))cc6)OC InChI=1S/C20H25NO4/c1-23-15-5-4-14-7-9-21-8-6-13-10-18(24-2)16(19(22)25-3)11-17(13)20(14,21)12-15/h4,10-11,15H,5-9,12H2,1-3H3 PPFOELFAZNRRHY-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=C2CCN3CCc4ccccc4C23CCC1 COC;CC=C(C)C;CN(C)C;cC(=O)OC;cOC IMPPAT3_PHYID007132 CID_92732 Laudanine laudanine CID_92732 CHEMBL1425007 CHEBI:76106 994445H0VB SCHEMBL679496 COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6O)))CCNC)CCcc6ccOC))cc6)OC InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 MPYHGNAJOKCMAQ-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID007133 CID_72945082 Cocculidine cocculidine|cocculitine CID_72945082 ZINC000014929090 CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1 CO[C@H]CC=C[C@]C6)NCC5))CCcc6ccOC))cc6 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-5,11,16H,6-10,12H2,1-2H3/t16?,18-/m0/s1 ZJIQUKCYEXAGJX-DAFXYXGESA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=C2CCN3CCc4ccccc4C23CCC1 COC;CC=C(C)C;CN(C)C;cOC IMPPAT3_PHYID007134 CID_3085221 Coccuvine coccuvine CID_3085221 ZINC000014929114 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(O)ccc1CC3 CO[C@H]C=CC=CCN[C@]5C9)cccO)ccc6CC%10 InChI=1S/C17H19NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,7,10,15,19H,6,8-9,11H2,1H3/t15?,17-/m0/s1 JOSCYUYFHFXDCA-LWKPJOBUSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cO IMPPAT3_PHYID007135 CID_442300 Isococculidine isococculidine|Isococculidine CID_442300 CHEBI:5999 CO[C@H]1C=C[C@@H]2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1 CO[C@H]C=C[C@@H][C@]C6)NCC5))CCcc6ccOC))cc6 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16?,18-/m0/s1 FWXCNFQLKQCXQP-NIQRUEKDSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2CCN3CCc4ccccc4C23CC1 COC;CC=CC;CN(C)C;cOC IMPPAT3_PHYID007136 CID_440586 (R)-Reticuline l-reticuline CID_440586 CHEMBL401501 CHEBI:17428 ZINC000000901258 SCHEMBL9587509 MolPort-042-682-691 COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC COcccccc6O)))C[C@H]NC)CCcc6ccO)cc6)OC InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 BHLYRWXGMIUIHG-OAHLLOKOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID007137 CID_442309 Laurifine laurifine|Laurifine CID_442309 CHEBI:6391 COc1ccc2c(-c3cc(OC)c(cc3CCNCC2)OC)c1 COccccc-cccOC))ccc6CCNCC%13)))))))OC))))))c6 InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3 QTERLNHMRBRQSX-UHFFFAOYSA-N C1CCC2CCCCC2C2CCCCC2CC1 C1CCC2C(C1)CCNCCC1CCCCC12 c1ccc2c(c1)CCNCCc1ccccc1-2 cOC;CNC IMPPAT3_PHYID007138 CHEMSPIDER_10390652 Laurifinine Laurifinine COc1ccc2c(-c3cc(O)c(cc3CCN(CC2)C)OC)c1 COccccc-cccO)ccc6CCNCC%13))C))))))OC))))))c6 InChI=1S/C19H23NO3/c1-20-8-6-13-4-5-15(22-2)11-16(13)17-12-18(21)19(23-3)10-14(17)7-9-20/h4-5,10-12,21H,6-9H2,1-3H3 OCSPAHZJLGPXRF-UHFFFAOYSA-N C1CCC2CCCCC2C2CCCCC2CC1 C1CCC2C(C1)CCNCCC1CCCCC12 c1ccc2c(c1)CCNCCc1ccccc1-2 CN(C)C;cOC;cO IMPPAT3_PHYID007139 CID_12305611 Laurifoline (+)-laurifoline|laurifoline|Laurifoline CID_12305611 CHEMBL235429 ZINC000002007968 MolPort-039-052-582 COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1O)[N+](C)(C)CC4 COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14O)))))[N+]C)C)CC6 InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m0/s1 ZDVDVLRYVOZWMP-AWEZNQCLSA-O C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+](C)(C)C IMPPAT3_PHYID007140 CID_102147588 Cheratamine cheratamine CID_102147588 ZINC000238731823 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C(=O)C3=NCC2)ccc4O)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC=O)C%22=NCC%26)))))ccc6O))))))))cc6))))))))C InChI=1S/C36H34N2O7/c1-38-14-12-21-16-29(41-2)30-19-25(21)26(38)15-20-5-8-24(9-6-20)44-28-18-23(7-10-27(28)39)34(40)33-32-22(11-13-37-33)17-31(42-3)35(43-4)36(32)45-30/h5-10,16-19,26,39H,11-15H2,1-4H3/t26-/m0/s1 NMZLBZOINLRLRN-SANMLTNESA-N CC1C2CCCC(CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC1C65)CC43)C2 OC1C2CCCC(C2)OC2CCC(CC2)CC2NCCC3CCC(CC32)OC2CCCC3CCNC1C32 O=C1C2=NCCc3cccc(c32)Oc2ccc3c(c2)C(Cc2ccc(cc2)Oc2cccc1c2)NCC3 cC(=O)C(=NC)c;cOC;cO;cOc;CN(C)C IMPPAT3_PHYID007141 CID_30357 Menisperine chloride isocorydine methochloride CID_30357 COc1ccc2c(-c3c(OC)c(OC)cc4c3C(C2)[N+](C)(C)CC4)c1O.[Cl-] COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O.[Cl-] InChI=1S/C21H25NO4.ClH/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19;/h6-7,11,14H,8-10H2,1-5H3;1H PAEPOVLQEIALGP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;C[N+](C)(C)C;cO;[Cl-] IMPPAT3_PHYID007142 CID_37833 Laurifoline chloride laurifoline chloride CID_37833 COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4.[Cl-] COccc-ccO)cOC))ccc6CCc%10cc%14O)))))[N+]C)C)CC6.[Cl-] InChI=1S/C20H23NO4.ClH/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19;/h8-10,14H,5-7H2,1-4H3,(H-,22,23);1H XKKJKNSMTPBZJP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID007143 CID_23149 Magnoflorine chloride magnoflorinechloride|magnoflorine and its chloride|magnoflorine chloride CID_23149 CHEMBL496685 MolPort-039-338-202 COc1ccc2c(-c3c(O)c(OC)cc4c3[C@H](C2)[N+](C)(C)CC4)c1O.[Cl-] COccccc-ccO)cOC))ccc6[C@H]C%10)[N+]C)C)CC6))))))))))c6O.[Cl-] InChI=1S/C20H23NO4.ClH/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1 STVJLBTYWBXDBP-ZOWNYOTGSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID007144 CID_10405046 O-Methylpallidine sebiferine|Sebiferine CID_10405046 CHEMBL224744 ZINC000015216563 MolPort-039-338-440 COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8ccOC))cc6)OC)))))))))C InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m0/s1 DBPGJIUVRZHFCM-YWZLYKJASA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cOC IMPPAT3_PHYID007145 CID_185347 Aquilegiolide aquilegiolide CID_185347 MolPort-047-483-856 O[C@@H]1C=CC2=CC(=O)O[C@H]2C1 O[C@@H]C=CC=CC=O)O[C@H]5C9 InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7+/m1/s1 RAXNUTINVDSFEU-RQJHMYQMSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2C=CCCC2O1 CO;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID007146 CID_15927877 Coclauril coclauril CID_15927877 ZINC000034770248 O[C@H]1C[C@@H](O)C=C/C/1=C\C#N O[C@H]C[C@@H]O)C=C/C/6=C\C#N InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1 OKLUWXIZGZHBKD-GODNPXJHSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 CO;CC=C/C(=C\C#N)C IMPPAT3_PHYID007147 CID_155054 Menisdaurilide menisdaurilide|Menisdaurilide CID_155054 CHEMBL454480 CHEBI:81370 O[C@@H]1C=CC2=CC(=O)O[C@@H]2C1 O[C@@H]C=CC=CC=O)O[C@@H]5C9 InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1 RAXNUTINVDSFEU-RNFRBKRXSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2C=CCCC2O1 CO;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID007148 CID_14539911 Norisoboldine norisoboldine|Norisoboldine CID_14539911 ZINC000014557980 MolPort-019-879-464 COc1cc2-c3c4[C@H](Cc2cc1O)NCCc4cc(c3O)OC COccc-cc[C@H]Cc6cc%10O)))))NCCc6ccc%10O))OC InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 HORZNQYQXBFWNZ-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID007149 CID_10154 Boldine (+)-boldine|boldine|boldine CID_10154 CHEMBL388342 CHEBI:3148 ZINC000000135449 8I91GE2769 SCHEMBL177550 MolPort-001-728-137 COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1O)N(C)CC4 COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14O)))))NC)CC6 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 LZJRNLRASBVRRX-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID007150 CID_200480 Pronuciferine (+)-pronuciferine|pronuciferine|Pronuciferine|(+)pronuciferine|n-methylstepharine|nuciferine, pro CID_200480 CHEMBL237766 CHEBI:42 ZINC000019884527 860X46GII1 COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3N(CC2)C COccOC))cccc6CC=CC=O)C=C6)))))C[C@H]5NCC9))C InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1 WUYQEGNOQLRQAQ-CQSZACIVSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(C=C1)CC1NCCc3cccc2c31 cOC;O=C1C=CCC=C1;CN(C)C IMPPAT3_PHYID007151 CID_129643886 Morphinandienone morphinandienone CID_129643886 O=C1C=CC=C2[C@@]31CCN[C@@H]2Cc1c3cccc1 O=CC=CC=C[C@]6CCN[C@@H]6Ccc8cccc6 InChI=1S/C16H15NO/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17-14/h1-7,14,17H,8-10H2/t14-,16-/m1/s1 ZELDKFMKOMJOEU-GDBMZVCRSA-N CC1CCCC2C3CCCC12C1CCCCC1C3 OC1CCCC2C3CC4CCCCC4C12CCN3 O=C1C=CC=C2C3Cc4ccccc4C12CCN3 CC1=CC=CC(=O)C1;CNC IMPPAT3_PHYID007152 CID_442219 Erysotrine erysotrine|erysotrine|Erysotrine|(+)-erysotrine CID_442219 CHEMBL442947 CHEBI:4838 ZINC000030726889 MolPort-039-052-541 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)OC CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6CC%10))))OC InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 WXVSPYOOFCCEII-KXBFYZLASA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOC IMPPAT3_PHYID007153 CID_101427593 Menisarine menisarine|Menisarine CID_101427593 COc1cc2CCN(C3c2c2c1Oc1c(O2)c(OC)cc2c1C(=NCC2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C COcccCCNCc6cc%10OccO6)cOC))ccc6C=NCC6)))CccccOcccC%22)ccc6OC)))))))))cc6)))))))))))))))))))C InChI=1S/C36H34N2O6/c1-38-14-12-23-19-30(41-4)34-36-32(23)26(38)16-21-7-10-27(39-2)28(17-21)42-24-8-5-20(6-9-24)15-25-31-22(11-13-37-25)18-29(40-3)33(44-36)35(31)43-34/h5-10,17-19,26H,11-16H2,1-4H3 NFJBFDIGRHLZNO-UHFFFAOYSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 cOC;CN(C)C;cOc;cC(=NC)C IMPPAT3_PHYID007154 CID_5321317 Sinactine sinactine|Sinactine CID_5321317 CHEBI:81368 SCHEMBL2742533 MolPort-039-339-180 COc1cc2c(cc1OC)CCN1C2Cc2ccc3c(c2C1)OCO3 COcccccc6OC))))CCNC6Ccccccc6C%10))OCO5 InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 UWEHVAXMSWXKRW-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID007155 CID_54612433 Pendulinin from plant Cocculus Pendulus pendulinin CID_54612433 Oc1cc2CCN([C@@H]3c2c2c1Oc1c(O2)c(O)cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4O)cc1)N(CC2)C)C.CO.O OcccCCN[C@@H]c6cc%10OccO6)cO)ccc6[C@H]CccccOcccC%22)ccc6O))))))))cc6)))))))NCC6))C))))))))))))))C.CO.O InChI=1S/C34H32N2O6.CH4O.H2O/c1-35-11-9-20-16-26(38)31-33-29(20)23(35)13-18-3-6-22(7-4-18)40-28-15-19(5-8-25(28)37)14-24-30-21(10-12-36(24)2)17-27(39)32(41-33)34(30)42-31;1-2;/h3-8,15-17,23-24,37-39H,9-14H2,1-2H3;2H,1H3;1H2/t23-,24-;;/m0../s1 RPESSPKYGBPBBL-WLKYSPGFSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 cO;CN(C)C;cOc;CO;O IMPPAT3_PHYID007156 CID_72343 Hernandezine hernandezine CID_72343 CHEMBL504936 CHEBI:5677 ZINC000019685806 SCHEMBL16254179 COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6 InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 FUZMQNZACIFDBL-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;cOc;CN(C)C IMPPAT3_PHYID007157 CID_185140 Nortrilobine nortrilobine|Nortrilobine CID_185140 ZINC000085949571 N1SJ5EBX4U SCHEMBL21649589 COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)NCCc5cc4Oc1c(c3)OC COcccccc6Occcccc6))C[C@@H]NCCcc6cOccc[C@H]C%22)NCCc6cc%10Oc%14cc%18)OC InChI=1S/C34H32N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3-8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26-/m0/s1 IIWFTBFEFXXRQB-UIOOFZCWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cOc;CNC IMPPAT3_PHYID007158 CID_101422869 Pendulinine pendulinine CID_101422869 COc1cc2CCN(C3c2c2c1Oc1c(O2)c(O)cc2c1[C@H](Cc1ccc(c(c1)Oc1ccc(C3)cc1)O)N(CC2)C)C COcccCCNCc6cc%10OccO6)cO)ccc6[C@H]Ccccccc6)OccccC%24)cc6))))))))O))))))NCC6))C))))))))))))))C InChI=1S/C35H34N2O6/c1-36-13-11-22-18-29(40-3)33-35-31(22)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-30-21(10-12-37(25)2)17-27(39)32(42-35)34(30)43-33/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24?,25-/m0/s1 SAOOVIWEVMRLNC-BBMPLOMVSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID007159 CID_101428301 Punjabine punjabine|Punjabine CID_101428301 ZINC000085813371 O=Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1c1Oc3cc4c(cc3Oc1c(c2)OC)CCN(C4=O)C)O O=Ccccccc6)Occcccc6))C[C@@H]NC)CCcc6cOcccccc6Oc%10cc%14)OC)))))))CCNC6=O))C)))))))))))))))))))))))O InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1 WUUQNVFSQHFGSF-SANMLTNESA-N CC1CCCC2CC3CC4CCC5CCCC(CC6CCC(CC7CCCCC7)CC6)C5C4CC3CC12 OC1NCCC2CC3OC4CCC5CCNC(CC6CCC(OC7CCCCC7)CC6)C5C4OC3CC21 O=C1NCCc2cc3c(cc21)Oc1c(ccc2c1C(Cc1ccc(Oc4ccccc4)cc1)NCC2)O3 cC=O;cOC;cC(=O)N(C)C;cOc;cO;CN(C)C IMPPAT3_PHYID007160 CID_5849 Pentolinium tartrate pendine CID_5849 CHEMBL1318287 CHEBI:55326 953357GACY SCHEMBL309647 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.[O-]C(=O)[C@@H]([C@H](C(=O)O)O)O.[O-]C(=O)[C@@H]([C@H](C(=O)O)O)O C[N+]CCCCC[N+]C)CCCC5))))))))))CCCC5.[O-]C=O)[C@@H][C@H]C=O)O))O))O.[O-]C=O)[C@@H][C@H]C=O)O))O))O InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1 HSMKTIKKPMTUQH-WBPXWQEISA-L C(CCC1CCCC1)CCC1CCCC1 C(CCN1CCCC1)CCN1CCCC1 C(CC[NH+]1CCCC1)CC[NH+]1CCCC1 CC(=O)O;C[N+](C)(C)C;CO;CC(=O)[O-] IMPPAT3_PHYID007161 CID_188289 Unii-kki91P85GE columbin|columbin[(1S,2S,3R,4R,5R,8S,10R,12S)-4-hydroxy-15,16-epoxycleroda-2,12(16),14-trieno-17,12,18,1-biscarbolactone]|columbin[(1S,2S,3R,4R,5R,8S,10R,12S)-4-hydroxy-15,16-epoxycleroda-2,12(16),14-trieno-17,12,18,1-biscarbolactone]|columbin CID_188289 ZINC000006032324 KKI91P85GE MolPort-006-069-291 O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6[C@@H]C=C[C@@]6O)C=O)O6)))))))C)))))C)))ccocc5 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14-,15-,18+,19+,20+/m0/s1 AALLCALQGXXWNA-DURQJQQASA-N CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 O=C1OC2C=CC1C1CCC3C(=O)OC(c4ccoc4)CC3C21 COC(=O)C;CC=CC;CO;coc IMPPAT3_PHYID007162 CID_21579624 Cocsoline cocsoline CID_21579624 CHEMBL2262845 ZINC000095910145 SCHEMBL15042400 COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN[C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))CcccccOccccC%24)cc6)))))))c6))O))))))))))))))))))C InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 AFGMWONXXNDGGE-UIOOFZCWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;CN(C)C;cO;cOc;CNC IMPPAT3_PHYID007163 CID_447466 Crotonaldehyde crotonal|crotonaldehyde CID_447466 CHEMBL1086445 CHEBI:41607 ZINC000001686876 6PUW625907 SCHEMBL38449 MolPort-001-783-817 C/C=C/C=O C/C=C/C=O InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ MLUCVPSAIODCQM-NSCUHMNNSA-N C/C=C/C=O IMPPAT3_PHYID007164 CID_91865524 Octadecanoic acid, 2,3-bis[(1-oxohexadecyl)oxy]propyl ester dipalmitostearin CID_91865524 SCHEMBL2678858 MolPort-046-856-768 CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCC)))))))))))))))))COC=O)CCCCCCCCCCCCCCC InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3 DQKMNCLZNGAXNX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007165 CID_7595 1,3-Diphenylurea 1,3-diphenylurea CID_7595 CHEMBL354676 CHEBI:41320 ZINC000012416741 94YD8RMX5B SCHEMBL21313806 MolPort-000-393-991 O=C(Nc1ccccc1)Nc1ccccc1 O=CNcccccc6)))))))Ncccccc6 InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) GWEHVDNNLFDJLR-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCCCC1 OC(NC1CCCCC1)NC1CCCCC1 O=C(Nc1ccccc1)Nc1ccccc1 cNC(=O)Nc IMPPAT3_PHYID007166 CID_20345 Kinetin riboside kinetin riboside CID_20345 CHEMBL411066 CHEBI:95050 ZINC000002169849 SCHEMBL3190252 MolPort-003-894-639 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccco1 OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6NCcccco5 InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CAGLGYNQQSIUGX-SDBHATRESA-N C1CCC(CCC2CCCC3C(C4CCCC4)CCC23)C1 C1COC(CNC2NCNC3C2NCN3C2CCCO2)C1 c1coc(CNc2ncnc3c2ncn3C2CCCO2)c1 CO;COC;cn(C)c;cnc;cNC;coc IMPPAT3_PHYID007167 CID_5282347 alpha-Tocotrienol α-tocotrienol|alpha-tocotrienol CID_5282347 CHEMBL120276 CHEBI:33270 ZINC000004655034 B6LXL1832Y SCHEMBL242672 MolPort-039-139-046 C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)\C C/C=C\CC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 RZFHLOLGZPDCHJ-XZXLULOTSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;cOC;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID007168 CID_5282348 beta-Tocotrienol β-tocotrienol|beta-tocotrienol CID_5282348 CHEBI:33275 ZINC000004655035 CHH810ZM8C SCHEMBL66599 MolPort-039-338-519 C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)\C C/C=C\CC[C@]C)CCccO6)cC)ccc6C))O))))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 FGYKUFVNYVMTAM-WAZJVIJMSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;cOC;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID007169 CID_5282349 gamma-Tocotrienol gamma-tocotrienol|γ-tocotrienol|gama-tocotrienol CID_5282349 CHEMBL120697 CHEBI:33277 ZINC000003791929 185QAE24TR SCHEMBL3272929 MolPort-039-139-076 C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)\C C/C=C\CC[C@]C)CCccO6)cC)ccc6)O))C)))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 OTXNTMVVOOBZCV-WAZJVIJMSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;cOC;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID007170 CID_5352481 beta-Ionone epoxide 5,6-epoxy-β-ionone|beta-ionone epoxide|β- ionone epoxide|β-ionone epoxide CID_5352481 CHEMBL3355912 SCHEMBL1774698 CC(=O)/C=C/C12OC2(C)CCCC1(C)C CC=O)/C=C/COC3C)CCCC7C)C InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+ ZTJZJYUGOJYHCU-RMKNXTFCSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 CC(=O)/C=C/C1(C)OC1(C)C IMPPAT3_PHYID007171 CID_442631 Codonopsine codonopsine CID_442631 CHEMBL4572262 CHEBI:3805 COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)C)O COcccccc6OC)))))[C@@H][C@@H]O)[C@@H][C@H]N5C))C))O InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1 WCNPJVPXLWJQIR-HKSFMPNISA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCN2)CC1 c1ccc(C2CCCN2)cc1 cOC;CO;CN(C)C IMPPAT3_PHYID007172 CID_442697 Coelogin coelogin CID_442697 CHEBI:3806 COc1c(O)c2COc3c4-c2c(c1OC)CCc4cc(c3)O COccO)cCOcc-c6cc%10OC)))CCc6ccc%10)O InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3 QLYYIQVXUQYKGV-UHFFFAOYSA-N C1CC2CCC3CCCC4CCC(C1)C2C34 C1CC2CCC3CCCC4OCC(C1)C2C34 c1cc2c3c(c1)COc1cccc(c1-3)CC2 cOC;cO IMPPAT3_PHYID007173 CID_14427337 Coeloginin coeloginin CID_14427337 ZINC000015216539 COc1c(OC)c(O)c2c3c1CCc1c3c(oc2=O)cc(c1)O COccOC))cO)ccc6CCcc6coc%10=O)))ccc6)O InChI=1S/C17H14O6/c1-21-15-9-4-3-7-5-8(18)6-10-11(7)12(9)13(17(20)23-10)14(19)16(15)22-2/h5-6,18-19H,3-4H2,1-2H3 PHSQBKCKZRQIDM-UHFFFAOYSA-N CC1CC2CCCC3CCC4CCCC1C4C32 OC1OC2CCCC3CCC4CCCC1C4C32 O=c1oc2cccc3c2c2c(cccc12)CC3 cOC;cO;coc;c=O IMPPAT3_PHYID007174 CID_13058 9,10-Dihydrophenanthrene 9,10-dihydrophenanthrene CID_13058 CHEMBL2407181 ZINC000001689949 BRM9TU2F34 SCHEMBL155991 MolPort-001-762-094 c1ccc2c(-c3ccccc3CC2)c1 ccccc-cccccc6CC%10))))))))c6 InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2 XXPBFNVKTVJZKF-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 IMPPAT3_PHYID007175 CID_636881 7,8-Dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol coeloginanthridin CID_636881 ZINC000014650672 COc1c(O)cc2-c3c(O)cc(cc3CCc2c1OC)O COccO)cc-ccO)cccc6CCc%10c%14OC))))))))O InChI=1S/C16H16O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3 MMXRNRQNOAKVBD-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID007176 CID_11390848 4-Methoxy-9,10-dihydrophenanthrene-2,7-diol coelonin CID_11390848 CHEMBL560627 ZINC000014651078 MolPort-005-945-314 COc1cc(O)cc2c1-c1ccc(cc1CC2)O COcccO)ccc6-cccccc6CC%10))))O InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3 OPPGAHUCKDKQJR-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID007177 CID_71355915 2,5-Dihydroxy-6,7-dimethoxyphenanthrene-4-carboxylic acid ochrolic acid|Ochrolic acid CID_71355915 COc1c(OC)cc2c(c1O)c1c(cc2)cc(cc1C(=O)O)O COccOC))cccc6O))cccc6))cccc6C=O)O))))O InChI=1S/C17H14O6/c1-22-12-6-9-4-3-8-5-10(18)7-11(17(20)21)13(8)14(9)15(19)16(12)23-2/h3-7,18-19H,1-2H3,(H,20,21) NIBUFVBDSYMAKU-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO;cC(=O)O IMPPAT3_PHYID007178 CID_14237636 Imbricatin imbricatin CID_14237636 ZINC000031168289 COc1c(O)cc2c3-c4c(OCc13)cc(cc4CC2)O COccO)ccc-ccOCc%106)))cccc6CC%10))))O InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3 GNUBOQVVIAMPSG-UHFFFAOYSA-N C1CC2CCC3CCCC4CCC(C1)C2C34 C1CC2CCC3CCCC4OCC(C1)C2C34 c1cc2c3c(c1)COc1cccc(c1-3)CC2 cOC;cO IMPPAT3_PHYID007179 CID_14235431 Flaccidin flaccidin|Flaccidin CID_14235431 COc1cc2CCc3c4-c2c(c1O)COc4cc(c3)O COcccCCcc-c6cc%10O))COc6ccc%10)O InChI=1S/C16H14O4/c1-19-13-5-9-3-2-8-4-10(17)6-12-15(8)14(9)11(7-20-12)16(13)18/h4-6,17-18H,2-3,7H2,1H3 WOGDWPQSZQNQRT-UHFFFAOYSA-N C1CC2CCC3CCCC4CCC(C1)C2C34 C1CC2CCC3CCCC4OCC(C1)C2C34 c1cc2c3c(c1)COc1cccc(c1-3)CC2 cOC;cO IMPPAT3_PHYID007180 CID_101326866 Oxoflavidin oxoflavidin|Oxoflavidin CID_101326866 ZINC000015216532 Oc1cc2CCc3c4c2c(c1)oc(=O)c4cc(c3)O OcccCCccc6cc%10)oc=O)c6ccc%10)O InChI=1S/C15H10O4/c16-9-3-7-1-2-8-4-10(17)6-12-14(8)13(7)11(5-9)15(18)19-12/h3-6,16-17H,1-2H2 XMSDWEFZWTUPIT-UHFFFAOYSA-N CC1CC2CCCC3CCC4CCCC1C4C32 OC1OC2CCCC3CCC4CCCC1C4C32 O=c1oc2cccc3c2c2c(cccc12)CC3 cO;coc;c=O IMPPAT3_PHYID007181 CID_118701294 Ambap17754-44-8 atractyloside CID_118701294 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)O)C3[C@](C2)(C)C2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C.[K+].[K+] OC[C@H]O[C@@H]O[C@@H]C[C@@H]C=O)O))C[C@]C6)C)CCC[C@@H]C[C@@]6CC%10))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6OS=O)=O)[O-]))))OS=O)=O)[O-]))))OC=O)CCC)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19?,20-,21?,23-,24+,25-,26+,28-,29-,30-;;/m1../s1 IUCNQFHEWLYECJ-BDQDKTDDSA-L CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3 CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 CO;CO[C@@H](C)OC;CC(=O)O;C=C(C)C;COS(=O)(=O)[O-];CC(=O)OC;[K+] IMPPAT3_PHYID007182 CID_108052 Cafestol cafestol CID_108052 CHEMBL1407645 CHEBI:3291 ZINC000004097876 AC465T6Q6W SCHEMBL93865 MolPort-044-561-186 OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C OC[C@@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))cccoc5CC9))))))))C InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 DNJVYWXIDISQRD-HWUKTEKMSA-N C1CC2CCC3C(CCC45CCC(CCC34)C5)C2C1 C1CC2C(CCC3C2CCC24CCC(CCC32)C4)O1 c1cc2c(o1)CCC1C2CCC23CCC(CCC12)C3 CO;coc IMPPAT3_PHYID007183 CID_114778 Kahweol kahweol|Kahweol CID_114778 CHEMBL1494598 CHEBI:138308 ZINC000006032238 SCHEMBL237066 MolPort-046-836-883 OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2C=C1)C OC[C@@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))cccoc5C=C9))))))))C InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 JEKMKNDURXDJAD-HWUKTEKMSA-N C1CC2CCC3C(CCC45CCC(CCC34)C5)C2C1 C1CC2C(CCC3C2CCC24CCC(CCC32)C4)O1 C1=CC2C(CCC34CCC(CCC23)C4)c2ccoc21 CO;coc;cC=CC IMPPAT3_PHYID007184 CID_101603219 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10S,13R,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate cofaryloside CID_101603219 OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@@]3(O)CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-/m1/s1 VEZJUFUSLIUNOY-XTXOPGGVSA-N CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3 OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 CO;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID007185 CID_4687 Paraxanthine paraxanthine|Paraxanthine|p-xanthine CID_4687 CHEMBL1158 CHEBI:25858 ZINC000000120234 Q3565Y41V7 SCHEMBL232702 MolPort-046-683-525 Cn1cnc2c1c(=O)n(c(=O)[nH]2)C Cncncc5c=O)nc=O)[nH]6))C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;cnc;c=O;c[nH]c IMPPAT3_PHYID007186 CID_68103163 16-O-Methylcafestol 10-o-methylcafestol|16-o-methylcafestol CID_68103163 ZINC000071769612 SCHEMBL10307383 MolPort-044-561-683 CO[C@]1(CO)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)c2ccoc2CC1)C CO[C@]CO))C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))cccoc5CC9))))))))C InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1 BDVVNPOGDNWUOI-GVOJMRIRSA-N C1CC2CCC3C(CCC45CCC(CCC34)C5)C2C1 C1CC2C(CCC3C2CCC24CCC(CCC32)C4)O1 c1cc2c(o1)CCC1C2CCC23CCC(CCC12)C3 COC;coc;CO IMPPAT3_PHYID007187 CID_12769 2,3,5-Trimethylphenol 2,3,5-trimethylphenol CID_12769 CHEMBL3182604 CHEBI:38570 ZINC000001235982 1S1061ZBQ1 SCHEMBL205747 MolPort-001-790-233 Cc1cc(C)c(c(c1)O)C CcccC)ccc6)O))C InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3 OGRAOKJKVGDSFR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID007188 CID_31242 4-Ethylphenol 4-ethylphenol|4-ethylphenol|p-ethylphenol CID_31242 CHEMBL108475 CHEBI:49584 ZINC000001690956 AGG7E6G0ZC SCHEMBL28713 MolPort-001-783-219 CCc1ccc(cc1)O CCcccccc6))O InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 HXDOZKJGKXYMEW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID007189 CID_8027 Pyrrole monopyrrole|pyrrole|Pyrrole|1h-pyrrole|1h-pyrrole CID_8027 CHEMBL16225 CHEBI:19203 ZINC000001691362 86S1ZD6L2C SCHEMBL292 MolPort-001-766-665 c1ccc[nH]1 cccc[nH]5 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H KAESVJOAVNADME-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 c[nH]c IMPPAT3_PHYID007190 CID_91727711 o-Tolualdehyde O-pentafluorophenylmethyl-oxime o-tolualdehydea|o-tolualdehyde CID_91727711 Cc1ccccc1/C=N/OCc1c(F)c(F)c(c(c1F)F)F Ccccccc6/C=N/OCccF)cF)ccc6F))F))F InChI=1S/C15H10F5NO/c1-8-4-2-3-5-9(8)6-21-22-7-10-11(16)13(18)15(20)14(19)12(10)17/h2-6H,7H2,1H3/b21-6+ MYDMRZQQVOVPCP-AERZKKPOSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CNOCC2CCCCC2)CC1 C(=NOCc1ccccc1)c1ccccc1 c/C=N/OC;cF IMPPAT3_PHYID007191 CID_18303 beta-Butyrolactone β-butyrolactone CID_18303 CHEMBL1361205 CHEBI:82296 8BB68V31MT SCHEMBL35509 MolPort-001-790-331 CC1CC(=O)O1 CCCC=O)O4 InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 GSCLMSFRWBPUSK-UHFFFAOYSA-N CC1CCC1 OC1CCO1 O=C1CCO1 O=C1CCO1 IMPPAT3_PHYID007192 CID_7559 Methyl phenylacetate methyl phenyl acetate|methylphenylacetate|methyl phenylacetate|benzeneacetic acid methyl ester CID_7559 CHEMBL3189123 CHEBI:167404 ZINC000000388061 D4PDC41X96 SCHEMBL4675 COC(=O)Cc1ccccc1 COC=O)Ccccccc6 InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 CRZQGDNQQAALAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID007193 CID_11126706 (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol 6,7-epoxygeraniol CID_11126706 SCHEMBL9210572 OC/C=C(/CCC1OC1(C)C)\C OC/C=C/CCCOC3C)C))))))\C InChI=1S/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6,9,11H,4-5,7H2,1-3H3/b8-6+ SWYACUITMIHYDS-SOFGYWHQSA-N C1CC1 C1CO1 C1CO1 CO;C/C=C(/C)C;CC1OC1(C)C IMPPAT3_PHYID007194 CID_26058 2,2,4,6,6-Pentamethylheptane heptane, 2,2,4,6,6-pentamethyl- CID_26058 CHEBI:77509 ZINC000002242996 A8289P68Y2 SCHEMBL134615 MolPort-006-120-454 CC(CC(C)(C)C)CC(C)(C)C CCCCC)C)C)))CCC)C)C InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 VKPSKYDESGTTFR-UHFFFAOYSA-N IMPPAT3_PHYID007195 CID_61661 2-(Methoxymethyl)furan furan, 2-(methoxymethyl)- CID_61661 CHEBI:173377 ZINC000001668230 RRM754RXFN SCHEMBL872796 COCc1ccco1 COCcccco5 InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3 GANSPRKOWQQXPE-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC;coc IMPPAT3_PHYID007196 CID_7937 2,6-Dimethylpyridine pyridine, 2,6-dimethyl-|2,6-dimethylpyridine CID_7937 CHEMBL22976 CHEBI:32548 ZINC000000967330 15FQ5D0T3P SCHEMBL9611 MolPort-001-768-901 Cc1cccc(n1)C Ccccccn6)C InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 OISVCGZHLKNMSJ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID007197 CID_87466 2-Propylpyrazine pyrazine, 2-propyl- CID_87466 ZINC000002509971 62VZ3AQA6L SCHEMBL309452 MolPort-000-158-403 CCCc1cnccn1 CCCccnccn6 InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3 DJLLTFRHLPVCEL-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID007198 CID_518937 Furfuryl methyl sulfide furan, 2-[(methylthio)methyl]- CID_518937 ZINC000000409334 LMB8355W32 SCHEMBL1357473 MolPort-003-960-071 CSCc1ccco1 CSCcccco5 InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3 SKSFHXVDHVKIBN-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CSC;coc IMPPAT3_PHYID007199 CID_556916 Furfuryl formate furfuryl formate CID_556916 6L99DDQ762 SCHEMBL766361 O=COCc1ccco1 O=COCcccco5 InChI=1S/C6H6O3/c7-5-8-4-6-2-1-3-9-6/h1-3,5H,4H2 FPRQARNPKWVCNI-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC=O;coc IMPPAT3_PHYID007200 CID_7896 1,3-Butanediol 1,3-butanediol CID_7896 CHEMBL3186475 CHEBI:52683 3XUS85K0RA SCHEMBL8176 MolPort-003-927-418 OCCC(O)C OCCCO)C InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 PUPZLCDOIYMWBV-UHFFFAOYSA-N CO IMPPAT3_PHYID007201 CID_7921 gamma-Valerolactone gamma'-valerolactone|2(3h)-furanone, dihydro-5-methyl-|γ-valerolactone (pentan-1,4-olide) CID_7921 CHEMBL195593 CHEBI:48569 O7056XK37X SCHEMBL37255 MolPort-003-939-842 CC1CCC(=O)O1 CCCCC=O)O5 InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 GAEKPEKOJKCEMS-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID007202 CID_70972 Furan, 2,2'-methylenebis- 2-furfurylfuran CID_70972 C79T9U9658 SCHEMBL1404275 MolPort-001-782-151 c1coc(c1)Cc1ccco1 ccocc5)Ccccco5 InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2 YHGNXEIQSHICNK-UHFFFAOYSA-N C1CCC(CC2CCCC2)C1 C1COC(CC2CCCO2)C1 c1coc(Cc2ccco2)c1 coc IMPPAT3_PHYID007203 CID_30914 Acetylpyrazine acetylpyrazine|acetylpyrazine CID_30914 CHEMBL3188662 CHEBI:145236 ZINC000000163730 GR391IBU5C SCHEMBL78340 MolPort-000-150-876 CC(=O)c1cnccn1 CC=O)ccnccn6 InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 DBZAKQWXICEWNW-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc;cC(C)=O IMPPAT3_PHYID007204 CID_61240 2-Acetyl-1-methylpyrrole ethanone, 1-(1-methyl-1h-pyrrol-2-yl)-|ethanone,1-(1-methyl-1h-pyrrol-2-yl)- CID_61240 CHEBI:59982 ZINC000001561741 6712EFN084 SCHEMBL80996 MolPort-001-769-953 CC(=O)c1cccn1C CC=O)ccccn5C InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 NZFLWVDXYUGFAV-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cC(C)=O;cn(C)c IMPPAT3_PHYID007205 CID_62752 3-Ethyl-2-hydroxy-2-cyclopenten-1-one 2-cyclopenten-1-one,3-ethyl-2-hydroxy- CID_62752 ZINC000025695693 XH8EA788C9 SCHEMBL1171891 MolPort-000-003-562 CCC1=C(O)C(=O)CC1 CCC=CO)C=O)CC5 InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 JHWFWLUAUPZUCP-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(O)C(=O)CC1 IMPPAT3_PHYID007206 CID_32093 2-Acetyl-3-methylpyrazine 2-acetyl-3-methylpyrazine CID_32093 CHEBI:166500 ZINC000000164508 7U5TEW2Y2B SCHEMBL335305 MolPort-000-145-947 CC(=O)c1nccnc1C CC=O)cnccnc6C InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 QUNOTZOHYZZWKQ-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cC(C)=O;cnc IMPPAT3_PHYID007207 CID_557117 1H-Pyrrole, 1-pentyl- 1h-pyrrole, 1-pentyl- CID_557117 I34JNN5ICH SCHEMBL250676 CCCCCn1cccc1 CCCCCncccc5 InChI=1S/C9H15N/c1-2-3-4-7-10-8-5-6-9-10/h5-6,8-9H,2-4,7H2,1H3 VODBTJROPIJKCF-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cn(C)c IMPPAT3_PHYID007208 CID_61209 3-Methylcyclopentane-1,2-dione 1,2-cyclopentanedione,3-methyl- CID_61209 CHEMBL371371 CHEBI:173373 SCHEMBL511158 MolPort-001-766-677 CC1CCC(=O)C1=O CCCCC=O)C5=O InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 OACYKCIZDVVNJL-UHFFFAOYSA-N CC1CCCC1C OC1CCCC1O O=C1CCCC1=O CC(=O)C(=O)C IMPPAT3_PHYID007209 CID_318158 xi-3,5-Dimethyl-2(5H)-furanone 2-furanone,2,5-dihydro-3,5-dimethyl CID_318158 CHEMBL253848 CHEBI:173378 SCHEMBL691387 CC1OC(=O)C(=C1)C CCOC=O)C=C5)C InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3 SAXRUMLUKZBSTO-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=CCOC1=O IMPPAT3_PHYID007210 CID_11045436 (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid atractyligenin CID_11045436 SCHEMBL3226198 O[C@@H]1C[C@@H](C(=O)O)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@@H](O)C3=C O[C@@H]C[C@@H]C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@@H]O)C5=C InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1 YRHWUYVCCPXYMB-JIMOHSCASA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 CO;CC(=O)O;C=C(C)C IMPPAT3_PHYID007211 CID_526931 Kahweofuran kahweofuran CID_526931 CHEBI:173587 SCHEMBL2081489 Cc1occ2c1SCC2 Ccoccc5SCC5 InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3 WQOKVCDOEDFSAJ-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2COCC2S1 c1occ2c1CCS2 coc;cSC IMPPAT3_PHYID007212 CID_152213 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-hydroxy-7-methoxy-2h-1,4-benzoxazin-3-one CID_152213 CHEMBL451316 SCHEMBL914279 COc1ccc2c(c1)OC(C(=O)N2)O COcccccc6)OCC=O)N6))O InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) NDEPTLCFICMYLH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1COC2CCCCC2N1 O=C1COc2ccccc2N1 cOC;O=C1NccOC1O IMPPAT3_PHYID007213 CID_10772 Coixol 6-methoxy-2-benzoxazolinone|6-methoxy-2(3h)-benzoxazolone|6-methoxybenzoxazolinone|coixol|6-methoxy-2-benzoxazolinone|6-methoxybenzoxazolinone|coixol CID_10772 CHEMBL454809 CHEBI:173101 ZINC000000403022 SCHEMBL912220 MolPort-003-936-318 COc1ccc2c(c1)oc(=O)[nH]2 COcccccc6)oc=O)[nH]5 InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) MKMCJLMBVKHUMS-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1NC2CCCCC2O1 O=c1[nH]c2ccccc2o1 coc;cOC;c=O;c[nH]c IMPPAT3_PHYID007214 CID_46173943 Coixenolide coixenolide|coixenolide CID_46173943 CHEBI:81189 ZINC000056874663 CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H]([C@H](OC(=O)CCCCCCC/C=C\CCCCCC)C)C CCCCCC/C=C/CCCCCCCCCC=O)O[C@H][C@H]OC=O)CCCCCCC/C=C\CCCCCC)))))))))))))))))C))C InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 DPQCZNIGGNJGTD-MVCBGFDASA-N C/C=C\C;C/C=C/C;CC(=O)OC IMPPAT3_PHYID007215 CID_161229 7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one 2-o-glucosyl-7-methoxy-1,4-(2h)-benzoxazin-3-one CID_161229 CHEBI:134457 OC[C@H]1O[C@@H](OC2Oc3cc(OC)ccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOcccOC))ccc6NC%10=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15?/m1/s1 PMBZSEOAOIYRMW-XGHDNVSXSA-N CC1CC2CCCCC2CC1CC1CCCCC1 OC1NC2CCCCC2OC1OC1CCCCO1 O=C1Nc2ccccc2OC1OC1CCCCO1 CO;CO[C@@H](OC1OccNC1=O)C;cOC IMPPAT3_PHYID007216 CID_9845243 Coixinden A coixinden a CID_9845243 CHEBI:81379 SCHEMBL9067171 COc1ccc2c(c1)C(=CC2=O)OC COcccccc6)C=CC5=O)))OC InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3 XYQHDIQOTJVFDF-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1C=Cc2ccccc21 cOC;COC1=CC(=O)cc1 IMPPAT3_PHYID007217 CID_9845244 Coixinden B coixinden b CID_9845244 CHEBI:81380 SCHEMBL9066332 COC1=CC(c2c1cc(OC)cc2)(O)C(=O)C COC=CCcc5ccOC))cc6))))))O)C=O)C InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3 BIUULCNWWFDCPG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=Cc2ccccc2C1 cC(OC)=CC;cOC;CO;CC(C)=O IMPPAT3_PHYID007218 CID_44578390 Balanophonin B 4-ketopinoresinol|4-ketopinoresinol CID_44578390 CHEMBL479035 ZINC000040917946 COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1C(=O)O[C@@H]2c1ccc(c(c1)OC)O COcccccc6O))))[C@H]OC[C@H][C@@H]5C=O)O[C@@H]5cccccc6)OC)))O InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1 JOVBAVJQHJYOID-MDVLYUJXSA-N CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 cOC;cO;COC;COC(=O)C IMPPAT3_PHYID007219 CID_13999802 4H-1,4-Benzooxazine 1,4-benzoxazine CID_13999802 SCHEMBL224635 C1=CNc2c(O1)cccc2 C=CNccO6)cccc6 InChI=1S/C8H7NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6,9H QDUHQAQMOAHLRW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCNC2C1 C1=COc2ccccc2N1 C1=COccN1 IMPPAT3_PHYID007220 CID_13878324 (S)-autumnaline autumnaline CID_13878324 CHEBI:80672 COc1cc(CC[C@@H]2N(C)CCc3c2cc(O)c(c3)OC)cc(c1OC)O COcccCC[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))ccc6OC)))O InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1 GZUNPCNPOLOTLX-INIZCTEOSA-N C1CCC(CCC2CCCC3CCCCC32)CC1 C1CCC(CCC2NCCC3CCCCC32)CC1 c1ccc(CCC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID007221 CID_14413737 3-Demethyldemecolcine 3-desmethyldemecolcine CID_14413737 CHEMBL498123 ZINC000013434596 CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)O)OC CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)O))OC InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1 XUCTUYPXJOLWKI-AWEZNQCLSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 CNC;c=O;cOC;cO IMPPAT3_PHYID007222 CID_220401 Demecolcine colchamine|demecolcine|colchamine|Demecolcine CID_220401 CHEMBL312862 CHEBI:4393 ZINC000003872132 Z01IVE25KI SCHEMBL8161 MolPort-002-507-437 CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)OC)))OC InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1 NNJPGOLRFBJNIW-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 CNC;c=O;cOC IMPPAT3_PHYID007223 CID_234105 Colchiceine 2-acetyl-2-demethylcolchicine CID_234105 CHEMBL142588 ZINC000002040495 HJ30158L57 SCHEMBL177858 MolPort-003-665-610 COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)O)c1OC COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))O)))))c6OC InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 PRGILOMAMBLWNG-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cO IMPPAT3_PHYID007224 CID_23757 2-Demethylcolchicine 2-demethyl colchicine|2-demethylcolchicine|2-demethyl colchicine|2-demethylcolchicine|2-de-me-colchicine CID_23757 CHEMBL1080 ZINC000005202360 V9U19L3N0J SCHEMBL2007529 COc1ccc2-c3c(CC[C@@H](c2cc1=O)NC(=O)C)cc(c(c3OC)O)OC COcccc-ccCC[C@@H]c7cc%12=O))))NC=O)C))))))cccc6OC)))O))OC InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 DPOVAJCRYIUTBD-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cO IMPPAT3_PHYID007225 CID_23758 Colchicine, N-methyl- 3-methyl-colchicine CID_23758 CHEMBL89261 MolPort-047-581-988 COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)N(C(=O)C)C)OC)c1OC COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C))C))))))OC))))))c6OC InChI=1S/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-19(27-3)18(26)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1 AHZFWPXTSZCLDJ-KRWDZBQOSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)N(C)C IMPPAT3_PHYID007226 CID_244898 Lumicolchicine 3-demethyl-gamma-lumicolchicine|gamma lumicolchicine|lumicolchicine|γ-lumicolchicine|gamma-lumicolchicine CID_244898 CHEMBL527025 CHEBI:93737 ZINC000001756103 SCHEMBL13673747 COC1=C[C@H]2[C@@H](C1=O)C1=C2c2c(CC[C@@H]1NC(=O)C)cc(c(c2OC)OC)OC COC=C[C@H][C@@H]C5=O))C=C4ccCC[C@@H]7NC=O)C))))))cccc6OC)))OC)))OC InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1 VKPVZFOUXUQJMW-FHSNZYRGSA-N CC1CCC2C1C1CCCC3CCCCC3C12 OC1CCC2C1C1CCCC3CCCCC3C12 O=C1C=CC2C3=C(CCCc4ccccc43)C12 COC1=CCCC1=O;cC1=C(C)CC1;CC(=O)NC;cOC IMPPAT3_PHYID007227 CID_299664 3-Desmethylcolchicine 3-acetyl-3-demethylcolchicine|3-demethyl colchicine|3-demethylcolchicine|3-desmethylcolchicine|3-demethyl colchicine|3-demethylcolchicine CID_299664 CHEMBL1081 ZINC000004212843 C939KS8QEL SCHEMBL12246871 COc1ccc2-c3c(CC[C@@H](c2cc1=O)NC(=O)C)cc(c(c3OC)OC)O COcccc-ccCC[C@@H]c7cc%12=O))))NC=O)C))))))cccc6OC)))OC)))O InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 JRRUSQGIRBEMRN-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cO IMPPAT3_PHYID007228 CID_632030 alpha-Lumicolchicine alpha-lumicolchicine CID_632030 COC12C(=O)C3C(C1C1C2(OC)C(=O)C2C1C1=C2C(CCc2c1c(OC)c(c(c2)OC)OC)NC(=O)C)C1=C3C(CCc2c1c(OC)c(c(c2)OC)OC)NC(=O)C COCC=O)CCC5CC7OC))C=O)CC5C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C))))))))))))C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C InChI=1S/C44H50N2O12/c1-17(47)45-21-13-11-19-15-23(51-3)37(53-5)39(55-7)25(19)29-27(21)33-31(29)35-36-32-30-26-20(16-24(52-4)38(54-6)40(26)56-8)12-14-22(46-18(2)48)28(30)34(32)42(50)44(36,58-10)43(35,57-9)41(33)49/h15-16,21-22,31-36H,11-14H2,1-10H3,(H,45,47)(H,46,48) HPWDTDJUHQAWMO-UHFFFAOYSA-N CC1C2C3CCCC4CCCCC4C3C2C2C1C1C(C)C3C4CCCC5CCCCC5C4C3C12 OC1C2C3CCCC4CCCCC4C3C2C2C1C1C(O)C3C4CCCC5CCCCC5C4C3C12 O=C1C2C3=C(c4ccccc4CCC3)C2C2C1C1C(=O)C3C4=C(c5ccccc5CCC4)C3C12 COC;CC(=O)C;cC1=C(C)CC1;cOC;CNC(C)=O IMPPAT3_PHYID007229 CID_72624 Einecs 230-008-1 beta lumicolchicine|beta-lumicolchicine|beta-lumicolchicone|β-lumicolchicine CID_72624 CHEMBL1742175 ZINC000002517034 COC1=C[C@@H]2[C@H](C1=O)C1=C2c2c(CC[C@H]1NC(=O)C)cc(c(c2OC)OC)OC COC=C[C@@H][C@H]C5=O))C=C4ccCC[C@H]7NC=O)C))))))cccc6OC)))OC)))OC InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1 VKPVZFOUXUQJMW-JCGVRSQUSA-N CC1CCC2C1C1CCCC3CCCCC3C12 OC1CCC2C1C1CCCC3CCCCC3C12 O=C1C=CC2C3=C(CCCc4ccccc43)C12 COC1=CCCC1=O;cC1=C(C)CC1;CC(=O)NC;cOC IMPPAT3_PHYID007230 CID_91872501 N-[(12S,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide 3-demethyl-beta-lumicolchicine CID_91872501 COC1=C[C@@H]2[C@H](C1=O)C1=C2c2c(CCC1NC(=O)C)cc(c(c2OC)OC)OC COC=C[C@@H][C@H]C5=O))C=C4ccCCC7NC=O)C))))))cccc6OC)))OC)))OC InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13?,18-/m0/s1 VKPVZFOUXUQJMW-DJFSAPFSSA-N CC1CCC2C1C1CCCC3CCCCC3C12 OC1CCC2C1C1CCCC3CCCCC3C12 O=C1C=CC2C3=C(CCCc4ccccc43)C12 COC1=CCCC1=O;cC1=C(C)CC1;CNC(C)=O;cOC IMPPAT3_PHYID007231 CID_453131 Trimethylcolchicinic acid trimethylcolchicinic acid CID_453131 CHEMBL517186 ZINC000019632731 333BVY614O MolPort-006-115-382 COc1c(OC)c(OC)cc2c1-c1ccc(c(=O)cc1[C@H](CC2)N)O COccOC))cOC))ccc6-ccccc=O)cc7[C@H]CC%12))N)))))O InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m0/s1 IRVWPZRYDQROLU-ZDUSSCGKSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CN;cO IMPPAT3_PHYID007232 CID_23890 Gloriosine gloriosine|n-formyl-desacetylcolchicine|n-formyl-n-deacetylcolchicine|n-formyldeacetyl colchicine|n-formyldeacetylcolchicine CID_23890 CHEMBL85710 CHEBI:138826 ZINC000005731907 U02803H7OJ SCHEMBL4069971 O=CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC O=CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)OC)))OC InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 HDSXDWASQCHADG-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 CNC=O;c=O;cOC IMPPAT3_PHYID007233 CID_100188 Cornigerine cornigerine|cornigerine CID_100188 SCHEMBL8102208 COc1c2-c3ccc(c(=O)cc3C(CCc2cc2c1OCO2)NC(=O)C)OC COcc-ccccc=O)cc7CCCc%12ccc%16OCO5)))))))))NC=O)C)))))))OC InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23) DCYAJVOKJAFSES-UHFFFAOYSA-N CC1CCCC2C(CCCC3CC4CCCC4CC32)C1 OC1CCCC2C(CCCC3CC4OCOC4CC32)C1 O=c1cccc2c(c1)CCCc1cc3c(cc1-2)OCO3 cOC;c=O;c1cOCO1;CNC(C)=O IMPPAT3_PHYID007234 CID_76967674 Kesselringine kesselringine CID_76967674 E941TI35EP CO[C@]12Oc3c(O)cc4c5c3[C@@](C1)(CC[C@H]5NCC4)CC[C@H]2O CO[C@]OccO)cccc6[C@@]C%10)CC[C@H]6NCC%10))))))CC[C@H]%12O InChI=1S/C18H23NO4/c1-22-18-9-17(6-3-13(18)21)5-2-11-14-10(4-7-19-11)8-12(20)16(23-18)15(14)17/h8,11,13,19-21H,2-7,9H2,1H3/t11-,13-,17+,18+/m1/s1 LEFDMAOTHOSJAA-MBUVNVKMSA-N C1CC2CCC3CC4CCCC5(CCC(C1)C2C35)C4 C1CC2CC3(C1)CCC1NCCC4CCC(O2)C3C41 c1cc2c3c4c1CCNC4CCC31CCCC(C1)O2 cO[C@@](OC)(C)C;cO;CNC;CO IMPPAT3_PHYID007235 CID_442583 5,6,7-Trimethoxyflavone 5,6,7-trimethoxyflavone|5,6,7-trimethoxyflavone CID_442583 CHEMBL182992 CHEBI:2980 ZINC000000058118 SCHEMBL971297 MolPort-001-741-265 COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 COcccoccc=O)c6cc%10OC)))OC))))))cccccc6 InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 HJNJAUYFFFOFBW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID007236 CID_47936 Forskolin coleonol|forskolin|Forskolin|forskolin (coleonol) CID_47936 CHEMBL52606 CHEBI:42471 ZINC000003977779 1F7A44V6OU SCHEMBL4928 MolPort-002-493-717 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))O))))O InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 OHCQJHSOBUTRHG-KGGHGJDLSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007237 CID_12486890 Benzo[f]chromen-1-one naphthopyrone|Naphthopyrone CID_12486890 ZINC000016756486 SCHEMBL486181 O=c1ccoc2c1c1ccccc1cc2 O=cccocc6cccccc6cc%10 InChI=1S/C13H8O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H JEUUNKOFKDUVMN-UHFFFAOYSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=c1ccoc2ccc3ccccc3c12 c=O;coc IMPPAT3_PHYID007238 CID_71676379 Barbatusin barbatusin|barbatusin CID_71676379 ZINC000068601872 CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)C(=O)[C@@H]([C@]1(C2=O)C[C@@H]1C)OC(=O)C CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)C=O)CC6)))))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))OC=O)C InChI=1S/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16-,18+,19-,21-,23+,24+/m0/s1 FYXQEJOBAKCJST-IKWYWTGGSA-N CC1CCC2C(CCC3C2C(C)CC2(CC2)C3C)C1 OC1CCC2C(CCC3C2C(O)CC2(CC2)C3O)C1 O=C1CCC2C3=C(CCC2C1)C(=O)C1(CC1)CC3=O CC(=O)OC;CO;CC1=C(C)C(=O)CCC1=O;CC(=O)C IMPPAT3_PHYID007239 CID_5182088 5,8-Dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4,4a-dihydrophenanthrene-3,6-dione coleon e|coleon E CID_5182088 CC(CC1=C(O)C2=CC=C3C(C2=C(C1=O)O)(C)CC(=O)C(=C3C)C)O CCCC=CO)C=CC=CCC6=CC%10=O))O)))C)CC=O)C=C6C))C))))))))))))O InChI=1S/C20H22O5/c1-9(21)7-13-17(23)12-5-6-14-10(2)11(3)15(22)8-20(14,4)16(12)19(25)18(13)24/h5-6,9,21,23,25H,7-8H2,1-4H3 ZPXWCKGSWWRWCO-UHFFFAOYSA-N CC1CCC2CCC3CCC(C)CC3C2C1 OC1CCC2CCC3CCC(O)CC3C2C1 O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1 CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O;CO IMPPAT3_PHYID007240 CID_2751747 Coleon F coleon f|coleon F CID_2751747 ZINC000068564884 C=CCC1=C(O)C2=CC=C3[C@](C2=C(C1=O)O)(C)CC(=O)C(=C3C)C C=CCC=CO)C=CC=C[C@]C6=CC%10=O))O)))C)CC=O)C=C6C))C InChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1 FNEVHOUTQVOENX-FQEVSTJZSA-N CC1CCC2CCC3CCC(C)CC3C2C1 OC1CCC2CCC3CCC(O)CC3C2C1 O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1 C=CC;CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O IMPPAT3_PHYID007241 CID_9549169 Isoforskolin coleonol b CID_9549169 CHEMBL1519619 ZINC000013111092 256AFQ3YUN SCHEMBL4928148 MolPort-003-940-355 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))OC=O)C))))))O InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 CLOQVZCSBYBUPB-KGGHGJDLSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO;CC(=O)OC IMPPAT3_PHYID007242 CID_10040486 Barbatusol barbatusol CID_10040486 ZINC000014515123 CC(c1cc2CC[C@@H]3C(=CCCC3(C)C)Cc2c(c1O)O)C CCcccCC[C@@H]C=CCCC6C)C)))))Cc7cc%11O))O)))))))))))C InChI=1S/C20H28O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h6,10,12,17,21-22H,5,7-9,11H2,1-4H3/t17-/m1/s1 ZSBGZCORDLYKJB-QGZVFWFLSA-N C1CCC2CC3CCCCC3CCC2C1 C1CCC2CC3CCCCC3CCC2C1 C1=C2Cc3ccccc3CCC2CCC1 CC=C(C)C;cO IMPPAT3_PHYID007243 CID_14219437 9alpha-Hydroxy-8,13-epoxy-labd-14-EN-11-one coleol CID_14219437 ZINC000015165164 SCHEMBL16056250 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C))))))))))O InChI=1S/C20H32O3/c1-7-17(4)13-15(21)20(22)18(5)11-8-10-16(2,3)14(18)9-12-19(20,6)23-17/h7,14,22H,1,8-13H2,2-6H3/t14-,17-,18-,19+,20-/m0/s1 NDROUXDZPPPVIM-UPWFSPPHSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO IMPPAT3_PHYID007244 CID_102117188 Coleonol D coleonol d|coleonol D CID_102117188 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)C)))))))O))))O InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17+,19-,20-,21+,22-/m0/s1 PXYAFNGUEZPJBI-GBVSWGERSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007245 CID_101316907 Coleonol E coleonol e|coleonol e (1,9-dideoxyforskolin)|coleonol e (1,9-dideoxyforskolin) CID_101316907 C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)C)))))))O InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18+,20-,21+,22-/m0/s1 ZKZMDXUDDJYAIB-TWMNLGNGSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007246 CID_101316906 Coleonol F coleonol f|coleonol F CID_101316906 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)OC(=O)C)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))OC=O)C))))))O InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(27-13(2)23)17(25)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17+,19-,20-,21+,22-/m0/s1 VVOQCPSYSVFQOJ-GBVSWGERSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO;CC(=O)OC IMPPAT3_PHYID007247 CID_101306716 Coleonone coleonone|coleonone CID_101306716 ZINC000015168636 C=C[C@]1(C)O[C@]2(C)CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCCC3(C)C C=C[C@]C)O[C@]C)CC[C@@H][C@][C@H]6CC%10=O))))C)CCCC6C)C InChI=1S/C20H32O2/c1-7-19(5)16(21)13-15-18(4)11-8-10-17(2,3)14(18)9-12-20(15,6)22-19/h7,14-15H,1,8-13H2,2-6H3/t14-,15+,18-,19-,20+/m0/s1 YCXYYSOMBUICDN-SBCNTATESA-N CC1CCC2CCC3CCCCC3C2C1 OC1COC2CCC3CCCCC3C2C1 O=C1COC2CCC3CCCCC3C2C1 C=CC;COC;CC(=O)C IMPPAT3_PHYID007248 CID_11109238 Crocetin dialdehyde crocetin dialdehyde|8, 8’-diapocarotenedial (crocetin dialdehyde)|8, 8’-diapocarotenedial (crocetin dialdehyde)|8, 8'-diapocarotenedial (crocetin dialdehyde) CID_11109238 CHEBI:53166 ZINC000038259026 SCHEMBL2616645 O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=O)\C)\C)/C)/C O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O))\C)))))\C))))))/C)))))/C InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ YHCIKUXPWFLCFN-QHUUTLAPSA-N C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=O IMPPAT3_PHYID007249 CID_101317816 Plectrin plectrin|Plectrin CID_101317816 ZINC000238739965 CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(=C(C)C(=O)C3)C)C)C(=O)[C@@H]([C@]1(C2=O)C[C@@H]1C)O CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6C=CC)C=O)C6)))C)))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))O InChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1 USCKUXUXQDJZGI-IIHXGUGSSA-N CC1CCC2CCC3C(C(C)CC4(CC4)C3C)C2C1 OC1CCC2CCC3C(C(O)CC4(CC4)C3O)C2C1 O=C1C=CC2CCC3=C(C(=O)CC4(CC4)C3=O)C2C1 CC(=O)OC;CO;CC1=C(C)C(=O)CCC1=O;CC(=O)C(C)=C(C)C IMPPAT3_PHYID007250 CID_13855851 20-Deoxocarnosol 20-deoxocarnosol|20-deoxocarnosol CID_13855851 CHEMBL491879 ZINC000013383630 SCHEMBL9923663 MolPort-039-338-881 Oc1c(O)c(cc2c1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(C)C OccO)cccc6[C@@]CCCC[C@@H]6C[C@@H]%10OC%10)))))C)C)))))))))CC)C InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1 XCVWKCGUFCXDHN-AUSJPIAWSA-N C1CCC2C(C1)C1CCC23CCCCC3C1 C1CCC2C(C1)C1CC3CCCCC32CO1 c1ccc2c(c1)C1CC3CCCCC23CO1 cO;COC IMPPAT3_PHYID007251 CID_101982319 (1R,9R,11R,12S)-6,11-dihydroxy-13,13-dimethyl-5-propan-2-yl-8,10-dioxatetracyclo[7.7.0.01,12.02,7]hexadeca-2(7),3,5-triene-3-carbaldehyde cariocal CID_101982319 O=Cc1cc(C(C)C)c(c2c1[C@]13CCCC([C@@H]3[C@@H](O[C@H]1O2)O)(C)C)O O=CcccCC)C))ccc6[C@@]CCCC[C@@H]6[C@@H]O[C@H]9O%12)))O)))C)C))))))))O InChI=1S/C20H26O5/c1-10(2)12-8-11(9-21)13-15(14(12)22)24-18-20(13)7-5-6-19(3,4)16(20)17(23)25-18/h8-10,16-18,22-23H,5-7H2,1-4H3/t16-,17+,18+,20-/m0/s1 DBFDSPQZBUTQDD-XFKSJGNHSA-N C1CCC2C(C1)CC1CCC3CCCCC312 C1CCC2C(C1)OC1OCC3CCCCC312 c1ccc2c(c1)OC1OCC3CCCCC231 cC=O;cO[C@H]1CC[C@H](O)O1;cO IMPPAT3_PHYID007252 CID_10044542 7-Desacetylforskolin deacetylforskolin CID_10044542 CHEMBL486619 ZINC000025725270 SCHEMBL3130497 MolPort-003-941-050 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))O))))O InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1 WPDITXOBNLYZHH-KAACEJSMSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO IMPPAT3_PHYID007253 CID_13576 3-Decanone 3-decanone|3-decanone CID_13576 CHEBI:87309 ZINC000002040169 CBT4991PRJ SCHEMBL105548 CCCCCCCC(=O)CC CCCCCCCC=O)CC InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 XJLDYKIEURAVBW-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007254 CID_61235 3-Nonanone 3-nonanone|3-nonanone CID_61235 ZINC000001850920 00C380UHNL SCHEMBL104700 MolPort-001-769-801 CCCCCCC(=O)CC CCCCCCC=O)CC InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3 IYTXKIXETAELAV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007255 CID_179289 Coleoside B coleoside b CID_179289 OC[C@H]1O[C@@H](Oc2ccccc2)[C@]([C@H]([C@]1(O)C(C)C)O)(O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)))))))[C@][C@H][C@]6O)CC)C)))O))O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H32O12/c1-10(2)20(28)13(9-23)32-19(30-11-6-4-3-5-7-11)21(29,18(20)27)33-17-16(26)15(25)14(24)12(8-22)31-17/h3-7,10,12-19,22-29H,8-9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 CLEXUMAQDPYDCU-UTCUZKGZSA-N C1CCC(CC2CCCCC2CC2CCCCC2)CC1 C1CCC(OC2OCCCC2OC2CCCCO2)CC1 c1ccc(OC2OCCCC2OC2CCCCO2)cc1 CO;cO[C@H](OC)[C@](O)(O[C@@H](C)OC)C IMPPAT3_PHYID007256 CHEMSPIDER_10389001 Plectrinon B plectrinon b C=CCc1c(O)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CC(=O)C(=C1C)C C=CCccO)cO)ccc6O))C=O)C=C[C@]6C)CC=O)C=C6C))C InChI=1S/C20H20O5/c1-5-6-11-17(23)15-13(21)7-12-9(2)10(3)14(22)8-20(12,4)16(15)19(25)18(11)24/h5,7,23-25H,1,6,8H2,2-4H3/t20-/m0/s1 HNCCCXNPDZSUOK-FQEVSTJZSA-N CC1CCC2CC(C)C3CCCCC3C2C1 OC1CCC2CC(O)C3CCCCC3C2C1 O=C1C=CC2=CC(=O)c3ccccc3C2C1 C=CC;cO;cC(=O)C=C1CCC(=O)C(C)=C1C IMPPAT3_PHYID007257 CID_14219439 [(3R,4aR,5S,6S,6aS,10aS,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate 1-deoxyforskolin|1-deoxyforskolin|7beta-acetoxy-6beta,9alpha-dihydroxy-8,13-epoxy-labd-14-en-11-one CID_14219439 ZINC000025725909 SCHEMBL4922859 C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)O C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)C)))))))O))))O InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1 PXYAFNGUEZPJBI-OAUGPMCWSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007258 CID_107948 1,9-Dideoxyforskolin 1,9-dideoxyforskohlin|1,9-dideoxyforskolin CID_107948 CHEMBL519570 CHEBI:50295 ZINC000001319840 OAW710HWIX SCHEMBL905267 C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)CCCC6C)C)))))))O InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1 ZKZMDXUDDJYAIB-SUCLLAFCSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007259 CAS_104831-92-7 1,9-Dideoxycoleonol 1,9-dideoxycoleonol C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)OC(=O)C C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))OC=O)C InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(26-13(2)23)18(25)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1 BHHYRGMRSFZNGV-SUCLLAFCSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO;CC(=O)OC IMPPAT3_PHYID007260 CID_13471717 9-Deoxyforskolin 9-deoxyforskohlin|9-deoxyforskolin CID_13471717 CHEBI:50296 ZINC000025725790 SCHEMBL6469176 C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]OC=O)C)))[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))O InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1 SUZLHDUTVMZSEV-WESICCPUSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CC(=O)OC;CO IMPPAT3_PHYID007261 CID_86172607 25-Methyl-10-triacontanone 25-methyltriacontan-10-one|25-methyl triacont-10-one CID_86172607 CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(CCCCC)C CCCCCCCCCC=O)CCCCCCCCCCCCCCCCCCCC)))))C InChI=1S/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3 BRSOYKIAEJTKCP-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007262 CHEMSPIDER_28689125 Tetracos-20-en-1,18-diol Tetracos-20-en-1,18-diol OCCCCCCCCCCCCCCCCCC(CC=CCCC)O OCCCCCCCCCCCCCCCCCCCC=CCCC))))))O InChI=1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3 JYZDOSWMZPZDMV-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID007263 CID_79803 1-Pyrroline 1-pyrroline CID_79803 CHEBI:19092 ZINC000030729497 2SK2I7766O SCHEMBL19660 C1CCC=N1 CCCC=N5 InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 ZVJHJDDKYZXRJI-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1=NCCC1 CC=NC IMPPAT3_PHYID007264 CID_8299 Hydroxyacetone 1-hydroxy-2-propanone|1-hydroxypropan-2-one|acetol|hydroxyacetone CID_8299 CHEBI:27957 ZINC000000895664 7I7YM0835W SCHEMBL19043 MolPort-000-716-994 CC(=O)CO CC=O)CO InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 XLSMFKSTNGKWQX-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID007265 CID_25793 3-Methyl-1-hexanol 3-methylhexanol CID_25793 SCHEMBL497428 MolPort-020-349-472 CCCC(CCO)C CCCCCCO)))C InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3 YGZVAQICDGBHMD-UHFFFAOYSA-N CO IMPPAT3_PHYID007266 CID_448996 Non-2-en-4-one non-2-en-4-one|2-nonen-4-one CID_448996 CHEBI:167396 788PND12T8 SCHEMBL1420380 CCCCCC(=O)/C=C/C CCCCCC=O)/C=C/C InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+ WTAYWTBOEQYGOG-QPJJXVBHSA-N C/C=C/C(C)=O IMPPAT3_PHYID007267 CID_86172612 25-Methyltritriacont-21-ene-1,9,11-triol 25-methyl tritriacont-21-en-1,9,11-triol CID_86172612 CCCCCCCCC(CCC=CCCCCCCCCCC(CC(CCCCCCCCO)O)O)C CCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCO)))))))))O)))O)))))))))))))))C InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3 BOYBJOZTRHQFNM-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID007268 CID_441914 Colubrin colubrin CID_441914 CHEBI:3825 ZINC000255287157 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6OC=O)C))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 ZIUOAVDHMLNSNY-QGEXMSAISA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)OC;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID007269 CID_441915 Colubrinoside colubrinoside CID_441915 CHEBI:3826 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6OC=O)C))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6OC=O)C))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1 XZQXLJBNWHQGAB-OVVKAUKKSA-N C1CCC(CC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3)C2)OC1 C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)OC;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID007270 CID_40539 Quisqualic acid quisqualic acid|Quisqualic acid CID_40539 CHEMBL279956 CHEBI:8734 ZINC000000897456 8OC22C1B99 SCHEMBL136819 MolPort-003-939-212 OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N OC=O)[C@H]Cnoc=O)[nH]c5=O)))))))N InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1 ASNFTDCKZKHJSW-REOHCLBHSA-N CC1CCC(C)C1 OC1NOC(O)N1 O=c1[nH]oc(=O)[nH]1 CC(=O)O;con(C)c;c=O;c[nH]c;CN IMPPAT3_PHYID007271 CID_185664 Cyanidin monoglucoside 1-methoxybut-1-en-3-yne|cyanidin-monoglycoside CID_185664 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O.[Cl-] OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))OcccO)ccc6)[o+]ccc6)O))cccccc6)O))O.[Cl-] InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)20(21(29)32-16)30-9-4-12(24)10-6-14(26)19(31-15(10)5-9)8-1-2-11(23)13(25)3-8;/h1-6,16-18,20-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,20-,21-;/m1./s1 AOYDIFJAPBNESL-GIICXGHVSA-N C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 C1CCC(C2CCC3CCC(OC4CCCOC4)CC3O2)CC1 c1ccc(-c2ccc3ccc(OC4CCCOC4)cc3[o+]2)cc1 CO;[Cl-];CO[C@@H](O)C;cOC;cO;c[o+]c IMPPAT3_PHYID007272 CID_91618094 D-Fructosazone glucosazon CID_91618094 725V6DIS8A OC[C@H]([C@H]([C@@H](C(=NNc1ccccc1)/C=N/Nc1ccccc1)O)O)O OC[C@H][C@H][C@@H]C=NNcccccc6))))))))/C=N/Ncccccc6))))))))))O))O))O InChI=1S/C18H22N4O4/c23-12-16(24)18(26)17(25)15(22-21-14-9-5-2-6-10-14)11-19-20-13-7-3-1-4-8-13/h1-11,16-18,20-21,23-26H,12H2/b19-11+,22-15?/t16-,17-,18-/m1/s1 BZVNQJMWJJOFFB-UGSZPUKBSA-N C(CCCC1CCCCC1)CCC1CCCCC1 C1CCC(NNCCNNC2CCCCC2)CC1 C(C=NNc1ccccc1)=NNc1ccccc1 CO;cNN=C(C)/C=N/Nc IMPPAT3_PHYID007273 CID_5280682 Ayanin ayanin CID_5280682 CHEMBL74898 CHEBI:27825 ZINC000006484603 SCHEMBL1252843 MolPort-039-141-802 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC COcccO)ccc6)occc6=O))OC)))cccccc6)O))OC InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 KPCRYSMUMBNTCK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID007274 CID_100916163 Commelinin commelinin CID_100916163 O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=S)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O O=CC=Ccccccc6))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=S)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H38O21S/c40-17-4-1-15(2-5-17)3-6-28(46)54-13-25-31(48)33(50)36(53)39(59-25)58-24-11-19-22(56-37(24)16-7-20(42)30(47)21(43)8-16)9-18(41)10-23(19)57-38-35(52)34(51)32(49)26(60-38)14-55-29(61)12-27(44)45/h1-11,25-26,31-36,38-39,48-53H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 LAGVJTQKWJBXKY-AWJFVBHYSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 cC=CC(=O)OC;cO;cO[C@@H](C)OC;c[o+]c;COC(C)=S;CC(=O)O;CO IMPPAT3_PHYID007275 CID_10100906 Delphinidin 3,5-diglucoside delphin CID_10100906 CHEBI:55455 ZINC000085564119 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 XCTGXGVGJYACEI-LCENJUANSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID007276 CID_44256889 Delphinidin 3,7-diglucoside delphinidin-diglucoside CID_44256889 OCC1O[C@@H](Oc2cc(O)c3c(c2)[o+]c(c(c3)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1 JVROXMCODLRLLV-XDBCTHHXSA-O C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cc(OC4CCCCO4)ccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID007277 CID_441702 3',4',5',7-Tetrahydroxy-3-[6-O-(4-hydroxy-cis-cinnamoyl)-beta-D-glucopyranosyloxy]-5-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]flavylium malonylawobanin CID_441702 CHEBI:6665 O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O O=CC=Ccccccc6))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 LXITVYYZHYMDFB-AWJFVBHYSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 cC=CC(=O)OC;cO;cO[C@@H](C)OC;c[o+]c;COC(C)=O;CC(=O)O;CO IMPPAT3_PHYID007278 CID_5317357 Flavocommelin flavocommelin CID_5317357 ZINC000085506193 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1 QLOUGKRWTZAXFE-JFECCKQBSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccc(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO;COC IMPPAT3_PHYID007279 CID_29435 1-Deoxynojirimycin 1-deoxymannojirimycin|1-deoxynojirimycin CID_29435 CHEMBL307429 CHEBI:44369 ZINC000003794714 FZ56898FLE SCHEMBL2969 MolPort-003-983-553 OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]NC[C@@H][C@H][C@@H]6O))O))O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LXBIFEVIBLOUGU-JGWLITMVSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC IMPPAT3_PHYID007280 CID_124702 2,5-Dideoxy-2,5-imino-D-mannitol 25-dihydroxymethyl-34-dihydroxypyrrolidine|2,5-dihydroxy me-3,4-di-oh-pyrrolidine|2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine CID_124702 CHEMBL312653 CHEBI:4289 ZINC000001492230 SCHEMBL466574 OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO OC[C@H]N[C@@H][C@H][C@@H]5O))O))CO InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 PFYHYHZGDNWFIF-KVTDHHQDSA-N C1CCCC1 C1CCNC1 C1CCNC1 CO;CNC IMPPAT3_PHYID007281 CID_159496 (2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol alpha-homonojirimycin CID_159496 ZINC000005131852 SCHEMBL2265531 MolPort-046-196-066 OC[C@H]1N[C@H](CO)[C@H](C([C@H]1O)O)O OC[C@H]N[C@H]CO))[C@H]C[C@H]6O))O))O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 CLVUFWXGNIFGNC-QTSLKERKSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC IMPPAT3_PHYID007282 CID_5281384 Neocembrene cembrene a|cembrene-a|cembrene A|neocembrened CID_5281384 CHEMBL518765 CHEBI:82800 2WGK4P4230 SCHEMBL2041140 C/C/1=C\C[C@@H](CC/C(=C/CC/C(=C/CC1)/C)/C)C(=C)C C/C=C\C[C@@H]CC/C=C/CC/C=C/CC\%14)))/C)))))/C))))C=C)C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 VWSPQDDPRITBAM-KPGNMOGWSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID007283 CID_101297673 Guggulsterol I guggulsterol i CID_101297673 CC(CC[C@H](C([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)O)C CCCC[C@H]C[C@H][C@@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))O)C))O))))C InChI=1S/C27H44O4/c1-16(2)6-9-23(30)27(5,31)24-22(29)15-21-19-8-7-17-14-18(28)10-12-25(17,3)20(19)11-13-26(21,24)4/h14,16,19-24,29-31H,6-13,15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27?/m1/s1 OOTWVICJYKMZRC-YUHDYOHUSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CO;CC(=O)C=C(C)C IMPPAT3_PHYID007284 CID_101297674 Guggulsterol II guggulsterol ii|Guggul sterol II CID_101297674 CC(CCCC([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C CCCCCC[C@H][C@@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))O)C)))))C InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1 XSGAQCLMXROKDH-HRXXFLHISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID007285 CID_101297675 Guggulsterol III guggulsterol iii|Guggul sterol III CID_101297675 CC(CCCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)(O)C)C CCCCCC[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))O)C)))))C InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h15,17,19-21,23-24,29-30H,6-14,16H2,1-5H3/t19-,20-,21-,23+,24-,25+,26-,27?/m0/s1 IQZLWPXLGSECCB-NXQZYWFJSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID007286 CID_101297585 Guggulsterol IV guggulsterol iv CID_101297585 ZINC000118922856 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@]1(C)CCC(=O)C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@][C@]6C)CCC=O)C6)))))O)))))))))))))C)))))C InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-18,20-23,30H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27+/m1/s1 GVAODFIKHWYQPE-ADNBUJSVSA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21 CC(=O)C;CO IMPPAT3_PHYID007287 CID_9981824 Guggulsterol V guggulsterol v CID_9981824 CHEMBL1825076 ZINC000013407586 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)OC(=O)C)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)CC[C@@H]C6)O)))))O))OC=O)C))))))))))))))C)))))C InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 ZAEXAXAPTAFPCD-BSMCXZHXSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;CC(=O)OC IMPPAT3_PHYID007288 CID_6430744 Isolinalyl acetate isolinalyl acetate|Isolinalyl acetate CID_6430744 C=CC(OC(=O)C)(CCCC(=C)C)C C=CCOC=O)C)))CCCC=C)C)))))C InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6H,1-2,7-9H2,3-5H3 RHPYMJUXEXERLP-UHFFFAOYSA-N C=CC;COC(C)=O;C=C(C)C IMPPAT3_PHYID007289 CID_526687 (-)-Dehydroaromadendrene dehydroaromadendrane CID_526687 CC1CCC2C1C1C(C1(C)C)C=CC2=C CCCCCC5CCC3C)C))C=CC7=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,8,10-14H,1,5,7H2,2-4H3 OXBYVYGWWRTWMD-UHFFFAOYSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1C=CC2CC2C2CCCC12 C=C(C)C=CC IMPPAT3_PHYID007290 CID_643237 Furanoeudesma-1,3-diene furanoeudesma-1,3-diene CID_643237 CC1=CC=C[C@]2([C@H]1Cc1c(C2)occ1C)C CC=CC=C[C@][C@H]6CccC6)occ5C))))))))C InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4-6,9,13H,7-8H2,1-3H3/t13-,15+/m0/s1 AUSAHAHDEVYCOC-DZGCQCFKSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2CC3OCCC3CC2C1 C1=CC2Cc3ccoc3CC2C=C1 CC1=CC=CCC1;coc IMPPAT3_PHYID007291 CID_636458 Furanodiene furanodiene|Furanodiene|furanodiene d|isofuranodiene|Furanodiene CID_636458 CHEMBL324514 ZINC000006072098 SCHEMBL22491603 MolPort-035-706-241 C/C/1=C\Cc2c(C/C(=C/CC1)/C)occ2C C/C=C\CccC/C=C/CC\%10)))/C)))occ5C InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+ VMDXHYHOJPKFEK-IAVOFVOCSA-N C1CCCCC2CCCC2CCC1 C1CCCCC2OCCC2CCC1 C1=CCc2ccoc2CC=CCC1 C/C=C(\C)C;coc IMPPAT3_PHYID007292 CID_91748792 2-Hydroxyfuranodiene 2- hydroxyfuranodiene CID_91748792 C/C/1=C\Cc2c(occ2C)C/C(=C/C(C1)O)/C C/C=C\Cccocc5C))))C/C=C/CC\%10)O)))/C InChI=1S/C15H20O2/c1-10-4-5-14-12(3)9-17-15(14)8-11(2)7-13(16)6-10/h4,7,9,13,16H,5-6,8H2,1-3H3/b10-4+,11-7+ KWALLIHRTCHEFS-ATTFBSEUSA-N C1CCCCC2CCCC2CCC1 C1CCCCC2OCCC2CCC1 C1=CCc2ccoc2CC=CCC1 C/C=C(\C)C;coc;CO IMPPAT3_PHYID007293 CID_185740 Siderin siderin|Siderin CID_185740 ZINC000002585776 SCHEMBL4274099 COc1cc(C)c2c(c1)oc(=O)cc2OC COcccC)ccc6)oc=O)cc6OC InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3 LLTOPKQGFAAMKH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc IMPPAT3_PHYID007294 CID_101750 alpha-Camphorene alpha camphorene|alpha-camphorene|dimyrcene|α-camphorene|p-camphorene CID_101750 5RJO31754N SCHEMBL17513155 CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C CC=CCCC=CCCCC6))C=C)CCC=CC)C)))))))))))))C InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3 GJYJYFHBOBUTBY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID007295 CID_85919252 Dimyrcene isomer # 2 dimyrcene (comphorene) CID_85919252 C=CC1(CCC=C(C)C)CCC=C(C1)CCC=C(C)C C=CCCCC=CC)C)))))CCC=CC6)CCC=CC)C InChI=1S/C20H32/c1-6-20(14-8-11-18(4)5)15-9-13-19(16-20)12-7-10-17(2)3/h6,10-11,13H,1,7-9,12,14-16H2,2-5H3 DWVQYLNPEHLULX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;CC=C(C)C IMPPAT3_PHYID007296 CID_161109 20-Hydroxypregn-4-en-3-one 20-alpha-hydroxy-pregn-4-en-3-one|20(r)-hydroxy-pregn-4-en-3-one|20 alpha hydroxy-4-pregnen-3-one CID_161109 CHEBI:36728 SCHEMBL891075 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(O)C)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5CO)C))))))C)))))))))C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1 RWBRUCCWZPSBFC-HWSYHKBZSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID007297 CID_92747 (20R)-20-Hydroxypregn-4-en-3-one 20 beta hydroxy -4-pregnen-3-one CID_92747 CHEMBL2112756 CHEBI:36729 ZINC000013542964 SCHEMBL7219687 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]O)C))))))C)))))))))C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1 RWBRUCCWZPSBFC-SJOKZOANSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID007298 CID_6439929 E-Guggulsterone e-guggulsterone|guggulsterone e|e-guggulsterone CID_6439929 CHEMBL402063 ZINC000019132424 9B259YE66O SCHEMBL1650063 C/C=C\1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C C/C=C/C=O)C[C@@H][C@]/5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1 WDXRGPWQVHZTQJ-AUKWTSKRSA-N CC1CCC2C(CCC3C2CCC2C(C)C(C)CC23)C1 CC1C(O)CC2C1CCC1C3CCC(O)CC3CCC12 C=C1C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC21 C/C=C(\C)C(=O)C;CC(=O)C=C(C)C IMPPAT3_PHYID007299 CID_70695727 Pluviatilol pluviatilol|Pluviatilol CID_70695727 CHEMBL2011539 ZINC000043510206 COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 COcccccc6O))))[C@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OCO5 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 VBIRCRCPHNUJAS-FQZPYLGXSA-N C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;cO;COC;c1cOCO1 IMPPAT3_PHYID007300 CID_122173119 (8S,9R,10R,13R,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione z-guggulsterone|(z)-guggulsterone|z-guggulsterone CID_122173119 ZINC000584567025 C/C=C/1\C(=O)C[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC2=CC(=O)CC[C@]12C C/C=C\C=O)C[C@@H][C@@]\5C)CC[C@@H][C@@H]6CCC=CC=O)CC[C@]%106C InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18-,20-,21-/m0/s1 WDXRGPWQVHZTQJ-RHHNQTRPSA-N CC1CCC2C(CCC3C2CCC2C(C)C(C)CC23)C1 CC1C(O)CC2C1CCC1C3CCC(O)CC3CCC12 C=C1C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC21 C/C=C(/C)C(=O)C;CC(=O)C=C(C)C IMPPAT3_PHYID007301 CID_243761 16alpha-Hydroxyprogesterone 16-alpha-hydroxy-pregn-4-en-3-one CID_243761 CHEMBL1908005 CHEBI:15826 ZINC000004096193 Y7JT9A46EO SCHEMBL638332 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=O)C)))O))))C)))))))))C InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 LOVNYFVWYTXDRE-RMWFXKKMSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CC(C)=O;CO IMPPAT3_PHYID007302 CID_5368823 (2E,6Z,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol allyl-cembrol|allylcembrol|allylcembrol CID_5368823 C/C/1=C\CC/C(=C\CC/C(=C/C(C(CC1)C(C)C)O)/C)/C C/C=C\CC/C=C\CC/C=C/CCCC\%14))CC)C)))O)))/C)))))/C InChI=1S/C20H34O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h9-10,14-15,19-21H,6-8,11-13H2,1-5H3/b16-9-,17-10+,18-14+ HVZNIISBCURSMR-UIZUMLDBSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1=CCCC=CCCCCC=CCC1 C/C=C(\C)C;C/C=C(/C)C;CO IMPPAT3_PHYID007303 CID_442632 gamma-Coniceine gamma-coniceine|γ-coniceine CID_442632 CHEBI:10561 ZINC000030727080 PHK73QLK4Z SCHEMBL1760704 MolPort-038-949-637 CCCC1=NCCCC1 CCCC=NCCCC6 InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 PQSOVRNZJIENNW-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=NCCCC1 CN=C(C)C IMPPAT3_PHYID007304 CID_10314 Conhydrine alpha-conhyrdine|conhydrine CID_10314 SCHEMBL1932043 MolPort-020-088-284 CCC(C1CCCCN1)O CCCCCCCCN6))))))O InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3 VCCAAURNBULZRR-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID007305 CID_13007 1-Ethylpiperidine ethyl-piperidine CID_13007 CHEMBL25053 CHEBI:39017 ZINC000001577159 7IE43L0926 SCHEMBL944 MolPort-001-787-420 CCN1CCCCC1 CCNCCCCC6 InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3 HTLZVHNRZJPSMI-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C)C IMPPAT3_PHYID007306 CID_169683 Methylconiine methyl-coniine|methylconiine|Methylconiine CID_169683 CHEBI:32 ZINC000001585344 KO6UG4YXE1 SCHEMBL3476022 CCC[C@H]1CCCCN1C CCC[C@H]CCCCN6C InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1 CUBHREGSQFAWDJ-VIFPVBQESA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C)C IMPPAT3_PHYID007307 CID_638021 (-)-Coniine coniine CID_638021 ZINC000000896223 QKK1SI92BR SCHEMBL13596004 CCC[C@@H]1CCCCN1 CCC[C@@H]CCCCN6 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m1/s1 NDNUANOUGZGEPO-MRVPVSSYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC IMPPAT3_PHYID007308 CID_5281150 Falcarinone falcarinone CID_5281150 CHEMBL1973480 CHEBI:4973 ZINC000008221113 CCCCCCC/C=C\CC#CC#CC(=O)C=C CCCCCCC/C=C\CC#CC#CC=O)C=C InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10- UQEBOJRXTNLPKZ-KHPPLWFESA-N C/C=C\C;C=CC(=O)C#CC#CC IMPPAT3_PHYID007309 CID_6442185 Falcarinolone falcarinol-one|falcarinolone CID_6442185 CHEBI:173841 CCCCCCC/C=C\C(C#CC#CC(=O)C=C)O CCCCCCC/C=C\CC#CC#CC=O)C=C)))))))O InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10- STNWZOBISHHDCD-UVTDQMKNSA-N C/C=C\C;C=CC(=O)C#CC#CC;CO IMPPAT3_PHYID007310 CID_120641 Pseudoconhydrine pseudoconhydrine CID_120641 CHEBI:8603 ZINC000001615392 90282P2S37 CCC[C@H]1CC[C@@H](CN1)O CCC[C@H]CC[C@@H]CN6))O InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1 BQSAUYXITCMAKS-YUMQZZPRSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID007311 CID_162550 2,6,10,14,19,23,27,31-Octamethyldotriacontane lycopane CID_162550 CC(CCCC(CCCC(CCCC(C)C)C)C)CCCCC(CCCC(CCCC(CCCC(C)C)C)C)C CCCCCCCCCCCCCCC)C)))))C)))))C)))))CCCCCCCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C40H82/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h33-40H,11-32H2,1-10H3 VZVGMMPGAFGVOS-UHFFFAOYSA-N IMPPAT3_PHYID007312 CID_57525180 (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol delphamine|delcosine|Delcosine CID_57525180 ZINC000030726622 310MTB41FE COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 BMZNJVXOLCBDPZ-FCXNFKKQSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID007313 CID_441727 Delsoline Delsoline|delsoline CID_441727 CHEMBL1242534 CHEBI:4385 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O))))))O InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 JVBLTQQBEQQLEV-YAEAOFIFSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CN(C)C IMPPAT3_PHYID007314 CID_101118337 (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol dihydroajaconine CID_101118337 OCCN1C[C@]2(C)CCC[C@]3(C1)[C@@H]2C[C@H]([C@]12[C@H]3C[C@H](CC1)C(=C)[C@H]2O)O OCCNC[C@]C)CCC[C@]C8)[C@@H]6C[C@H][C@][C@H]6C[C@H]CC6))C=C)[C@H]6O)))))))O InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 LAGBIQKFHSDYJZ-GADKELDLSA-N CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3 CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3 C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3 CO;CN(C)C;C=C(C)C IMPPAT3_PHYID007315 CID_441704 14-O-Acetylbrowniine 14-acetylbrowniine CID_441704 CHEBI:2414 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))OC InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 BQMFTYVYHRJVMQ-VEUWJJFUSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C;CC(=O)OC IMPPAT3_PHYID007316 CID_137332012 14-Acetyldelcosine 14-acetyldelcosine|acetyldelcosine|14-acetyldelcosine CID_137332012 JTG60VG6L0 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26-/m1/s1 TUFFXFNBZVRWRL-TULAMMLGSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C;CC(=O)OC IMPPAT3_PHYID007317 CID_101667972 Ajacine ajacine CID_101667972 ZINC000072170685 GP3SE3H2BB CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)C CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)C InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1 NUXFDCYXMLVOFU-AYBRVATOSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cNC(C)=O;CO;CN(C)C IMPPAT3_PHYID007318 CID_72710660 Unii-DW4U480C61 ajaconine CID_72710660 ZINC000004097733 DW4U480C61 OCCN1C[C@]2(C)CCC[C@]34[C@H]1O[C@H](C[C@H]23)[C@@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O OCCNC[C@]C)CCC[C@][C@H]8O[C@H]C[C@H]%106))[C@@][C@H]6C[C@H]CC6))C=C)[C@H]6O InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20?,21-,22+/m0/s1 RLXRCZIALRMBJR-CXCYLFOVSA-N CC1CC23CCC1CC2C12CCCC4CCC1CC3CC42 CC1CC23CCC1CC2C12CCCC4CNC1OC3CC42 C=C1CC23CCC1CC2C12CCCC4CNC1OC3CC42 CO;CN(C)[C@@H](C)OC;C=C(C)C IMPPAT3_PHYID007319 CID_124201531 Ajacusine ajacusine CID_124201531 CCN1C[C@@]2(CC[C@H]([C@]34C1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)C(C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C CCNC[C@@]CC[C@H][C@]C8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)cccccc6)))))))))CC7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C InChI=1S/C43H52N2O11/c1-6-44-21-40(22-55-38(49)25-14-10-11-15-28(25)45-31(46)18-23(2)36(45)47)17-16-30(53-4)42-27-19-26-29(52-3)20-41(50,43(51,39(42)44)35(54-5)34(40)42)32(27)33(26)56-37(48)24-12-8-7-9-13-24/h7-15,23,26-27,29-30,32-35,39,50-51H,6,16-22H2,1-5H3/t23-,26+,27+,29?,30+,32+,33-,34+,35-,39?,40-,41+,42-,43+/m0/s1 UTXPEZCSRQUREP-USXLYEPZSA-N CC(CC1C2CCC3C4CC5C6(CCC(C)C7CCCCC7C7C(C)CCC7C)CCCC5(C4CC6)C(C2)C13)C1CCCCC1 OC(OC1C2CCC3C4CC5C6(COC(O)C7CCCCC7N7C(O)CCC7O)CCCC5(C(C2)C31)C4NC6)C1CCCCC1 O=C(OC1C2CCC3C4CC5C6(COC(=O)c7ccccc7N7C(=O)CCC7=O)CCCC5(C(C2)C31)C4NC6)c1ccccc1 COC;CN(C)C;CO;cC(=O)OC;cN1C(=O)CCC1=O IMPPAT3_PHYID007320 CID_101596819 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate ajadine CID_101596819 ZINC000072170611 CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1NC(=O)C CCNC[C@@]CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C InChI=1S/C35H48N2O10/c1-7-37-16-32(17-46-30(40)20-10-8-9-11-23(20)36-18(2)38)13-12-25(44-5)34-22-14-21-24(43-4)15-33(41,26(22)27(21)47-19(3)39)35(42,31(34)37)29(45-6)28(32)34/h8-11,21-22,24-29,31,41-42H,7,12-17H2,1-6H3,(H,36,38)/t21-,22-,24+,25+,26-,27+,28-,29+,31+,32+,33-,34+,35-/m1/s1 QFEWDYKEKVVRHZ-QVKHUSFCSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 CN(C)C;cC(=O)OC;CO;cNC(C)=O;COC;CC(=O)OC IMPPAT3_PHYID007321 CID_441708 Anthranoyllycoctonine anthranoyllycoctonine|inuline CID_441708 CHEMBL451362 CHEBI:2759 CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6N InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 NNDHDYDFEDRMGH-CAEIVAEBSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cN;CO;CN(C)C IMPPAT3_PHYID007322 CID_165288 Browniine browniine CID_165288 COCC12CCC(C34C2C(OC)C(C3N(C1)CC)(O)C1(C2C4CC(C2O)C(C1)OC)O)OC COCCCCCCC6COC))CC5NC%11)CC))))O)CCC7CCC5O))CC7)OC)))))))O))))))OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3 MODXUQZMEBLSJD-UHFFFAOYSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID007323 CID_182379 N-Acetyldelectine 14-deacetylajadine|14-deacetyl-ajadine CID_182379 CO[C@@H]1C2(O)C3C4([C@H]1[C@](CCC4OC)(COC(=O)c1ccccc1NC(=O)C)CN3CC)[C@@H]1[C@H]3[C@]2(O)C[C@H](OC)[C@@H]([C@@H]3O)C1 CO[C@@H]CO)CC[C@H]5[C@]CCC6OC)))))COC=O)cccccc6NC=O)C))))))))))))CN6CC))))))[C@@H][C@H][C@]6O)C[C@H]OC))[C@@H][C@@H]6O))C7 InChI=1S/C33H46N2O9/c1-6-35-15-30(16-44-28(38)18-9-7-8-10-21(18)34-17(2)36)12-11-23(42-4)32-20-13-19-22(41-3)14-31(39,24(20)25(19)37)33(40,29(32)35)27(43-5)26(30)32/h7-10,19-20,22-27,29,37,39-40H,6,11-16H2,1-5H3,(H,34,36)/t19-,20-,22-,23?,24+,25-,26+,27-,29?,30-,31+,32?,33?/m0/s1 GVZZOVYQNAEUTQ-OGTXEACFSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 COC;CO;cC(=O)OC;cNC(C)=O;CN(C)C IMPPAT3_PHYID007324 CID_101671014 Ajadinine ajadinine|ajadinine (c33h42n2o10) CID_101671014 CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C=N4)(CC[C@@H]3OC)COC(=O)c1ccccc1NC(=O)C)OC(=O)C CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C)))))))))))))))))))))OC=O)C InChI=1S/C33H42N2O10/c1-16(36)35-21-9-7-6-8-18(21)28(38)44-15-30-11-10-23(42-4)32-20-12-19-22(41-3)13-31(39,24(20)25(19)45-17(2)37)33(40,29(32)34-14-30)27(43-5)26(30)32/h6-9,14,19-20,22-27,29,39-40H,10-13,15H2,1-5H3,(H,35,36)/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1 JWXKYGKJJZXYFA-PDVHHVOWSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12C=NC3C4CC1C3(CCC2)C1CC2CCC4C1C2)c1ccccc1 COC;CO;cNC(C)=O;CC(=O)OC;CC=NC;cC(=O)OC IMPPAT3_PHYID007325 CID_102403276 Delajacirine delajacirine|Delajacirine CID_102403276 CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)C(C)C CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CC)C InChI=1S/C36H52N2O9/c1-8-38-17-33(18-47-31(40)20-11-9-10-12-23(20)37-30(39)19(2)3)14-13-25(44-5)35-22-15-21-24(43-4)16-34(41,26(22)27(21)45-6)36(42,32(35)38)29(46-7)28(33)35/h9-12,19,21-22,24-29,32,41-42H,8,13-18H2,1-7H3,(H,37,39)/t21-,22-,24+,25+,26-,27+,28-,29+,32+,33+,34-,35+,36-/m1/s1 BNJLERZAAWSXOD-KHRULNBKSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cNC(C)=O;CO;CN(C)C IMPPAT3_PHYID007326 CID_102077995 Delajadine delajadine|Delajadine CID_102077995 CCC(C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)C CCCC=O)Ncccccc6C=O)OC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))OC)))))))))))))))))C InChI=1S/C38H54N2O10/c1-8-20(3)32(42)39-25-13-11-10-12-22(25)33(43)49-19-35-15-14-27(47-6)37-24-16-23-26(46-5)17-36(44,28(24)29(23)50-21(4)41)38(45,31(48-7)30(35)37)34(37)40(9-2)18-35/h10-13,20,23-24,26-31,34,44-45H,8-9,14-19H2,1-7H3,(H,39,42)/t20?,23-,24-,26+,27+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1 GKXTZNDKFRDAAR-DIEFKARKSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cNC(C)=O;CC(=O)OC;COC;cC(=O)OC;CO;CN(C)C IMPPAT3_PHYID007327 CAS_509-28-4 Delpheline Delpheline COC1CC23OCOC43C(O)C3C5(C6CC1C(C26)OC)C4N(CC)CC3(C)CCC5OC COCCCOCOC5CO)CCCCC%13CC%135)OC))))))C5NCC))CC6C)CCC8OC InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)30-5)25(21(24)26,32-12-31-23)20(27)19(22)24/h13-21,27H,6-12H2,1-5H3 QZRLLIOCIZLBGL-UHFFFAOYSA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;C1COCO1;CO;CN(C)C IMPPAT3_PHYID007328 CID_13890750 Delphisine delphisine CID_13890750 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)OC(=O)C)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))OC=O)C))))))))O InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25?,26+,27-,28+/m1/s1 HRNMOJZLZGYPOJ-PQJDTJHCSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CC(=O)OC;COC;CO;CN(C)C IMPPAT3_PHYID007329 CID_92854547 Eldeline deltaline CID_92854547 ZINC000030726628 MolPort-039-338-156 CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)OC)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC CO[C@H]C[C@]OCO[C@@]5[C@@H]OC=O)C)))[C@H][C@@][C@@]C[C@H]%13[C@@H][C@H]%135)OC)))))O))[C@@H]5NCC))C[C@]6C)CC[C@@H]8OC InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1 DTTPWCNKTMQMTE-TYNNPWLESA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;C1OCCO1;CC(=O)OC;CO;CN(C)C IMPPAT3_PHYID007330 CID_101631696 (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol deltatsine CID_101631696 ZINC000095910391 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)OC)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))OC)))))))O InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 ZUMVRGDGUZROMJ-DIZROUMASA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CN(C)C IMPPAT3_PHYID007331 CID_101619926 (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol gigactonine|Gigactonine CID_101619926 ZINC000064532213 CO[C@H]1[C@@H]2[C@@]3(CO)CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)O CO[C@H][C@@H][C@@]CO))CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))O InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(28,16(13)17(12)31-3)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 DKODPYKVVJKLFU-FCXNFKKQSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CO;CN(C)C IMPPAT3_PHYID007332 CID_100981290 (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol takaosamine CID_100981290 ZINC000095918864 CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O CCNC[C@]CO))CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O)))))O InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1 PNKADVXQUJDNSJ-WBBRWVNZSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CN(C)C;CO;COC IMPPAT3_PHYID007333 CID_101712484 Consolidine consolidine CID_101712484 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]O)[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))OC)))))))O InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)32-4)25(29,21(24)26)20(28)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,21+,22+,23-,24+,25-/m1/s1 PABNTGUVPKRNRM-JOPURWDVSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CO;COC;CN(C)C IMPPAT3_PHYID007334 CID_441724 Delcorine delcorine CID_441724 CHEBI:4380 SCHEMBL4281363 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)OC COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]O)[C@]C5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))))))OC InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1 XTLROSDJDZHIIK-VIGIWSGCSA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;CO;CN(C)C;C1OCCO1 IMPPAT3_PHYID007335 CID_12308767 Bipindogenin bipendogenin|bipindogenin CID_12308767 CHEBI:38243 ZINC000039205529 O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1 HHMGMLUGGZMHCB-YOZMPFPMSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007336 CID_201886 Cheirotoxin cheirotoxin CID_201886 OC[C@H]1O[C@@H](OC2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29?,30+,31+,32-,33+,34+,35+/m1/s1 CAYUJEAJKPLCAV-LPJFSPNFSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID007337 CID_441881 Convallamarogenin convallamarogenin CID_441881 CHEBI:3863 ZINC000008234220 IG4CAH3DZK SCHEMBL1745600 O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C)))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 XLHFBXMTUNORSV-ZENYHQJXSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC;C=C(C)C IMPPAT3_PHYID007338 CID_441882 Convallamaroside convallamaroside CID_441882 CHEBI:3864 OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=C)CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1 FNDDEEUISKKDMU-VQDATVTDSA-N CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CC(CC5CCC(CC6CCCCC6)CC5)CC(CC5CCCCC5CC5CCCCC5)C34)C2C1 CC(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 C=C(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID007339 CID_90470500 Canescin A canescin CID_90470500 ZINC000013382947 CO[C@@H]1C[C@H](OC1=O)c1c(O)cc2c(c1O)c(=O)oc(c2)C CO[C@@H]C[C@H]OC5=O)))ccO)cccc6O))c=O)occ6)C InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3/t9-,10+/m0/s1 RIGNEELUCYJHBN-VHSXEESVSA-N CC1CCC(C2CCC3CCCC(C)C3C2)C1 OC1CCC(C2CCC3CCOC(O)C3C2)O1 O=C1CCC(c2ccc3ccoc(=O)c3c2)O1 COC;COC(=O)C;cO;c=O;coc IMPPAT3_PHYID007340 CID_160874 3-[(3S,5R,8R,9S,10R,13R,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one cannogenol-3-o-alpha-l-rhamnoside CID_160874 OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@]CC[C@@H]C[C@H]6CC[C@@H][C@@H]%10CC[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29?/m0/s1 WPVGSIBYLZQSIK-ZYIGTGHHSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID007341 CID_3032517 3-[(3S,5S,8R,9S,10R,11R,13R,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one lokundjoside CID_3032517 O=C1OCC(=C1)[C@H]1CCC2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O O=COCC=C5)[C@H]CCC[C@]5C)C[C@@H]O)[C@H][C@H]6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))O)))))))))O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1 WRORFDCUNLGVJF-KYPKZMEESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](C)OC IMPPAT3_PHYID007342 CID_441868 Rhodexin A rhodexin a|rhodoexin a CID_441868 ZINC000008234213 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@@H]O)[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))O InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1 HFMLTKBZNAPPNY-CEKKCSHUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@@H](C)OC IMPPAT3_PHYID007343 CID_3032514 Sarmentologenin [German] sarmentologenin CID_3032514 OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C2(O)CC[C@@H]1C1=CC(=O)OC1)C)O OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23?/m0/s1 MLPFCOJXAGAUJR-AWGOJDDQSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007344 CID_23232 Dtxsid90987199 sarmentosigenin a CID_23232 O=C[C@@]12CC(O)C3[C@H]([C@@]2(O)CCC1C1=CC(=O)OC1)CC[C@]1([C@]3(C)CC[C@@H](C1)O)O O=C[C@]CCO)C[C@H][C@@]6O)CCC9C=CC=O)OC5)))))))))CC[C@][C@]6C)CC[C@@H]C6)O)))))O InChI=1S/C23H32O7/c1-20-5-2-14(25)9-22(20,28)6-3-16-19(20)17(26)10-21(12-24)15(4-7-23(16,21)29)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15?,16+,17?,19?,20+,21-,22-,23-/m0/s1 KKEVCQDNOHUAOZ-QBAFWMPPSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007345 CID_23312 (3S,5S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde tholloside CID_23312 O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1C(O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1OC(C)[C@H](C(C1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CCCC%10CO)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]OCC)[C@H]CC6O))O))O InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14?,16-,17+,18?,19?,21?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1 AZOXLPPOBHVORY-RQTNDROZSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@H](OC)C IMPPAT3_PHYID007346 CID_123131910 Rhodexoside rhodexoside CID_123131910 ZINC000255221758 OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@@H]C6)CC[C@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,22-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35+/m1/s1 JSZSULSFHPSNTE-OSUGLFFKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID007347 CID_25058059 Strophanolloside strophanolloside|Strophanolloside CID_25058059 ZINC000255271934 OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1 UQEKVLJMBGSQGS-ABOSTDGNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID007348 CID_177416373 Microphyllic acid Microphyllic acid|microphyllic acid CID_177416373 CCCCCC(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCCCC(=O)O CCCCCCO[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O))))))CCCCCCCCCC=O)O InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(47)48)66-45-37(59)40(29(51)22(4)64-45)70-46-38(60)41(30(52)23(5)65-46)69-44-36(58)33(55)39(68-43-35(57)32(54)28(50)21(3)63-43)25(67-44)19-61-42-34(56)31(53)27(49)20(2)62-42/h20-25,27-46,49-60H,6-19H2,1-5H3,(H,47,48)/t20-,21-,22+,23-,24?,25+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-,46-/m0/s1 JPOGVOACVHMHGL-YHIMKVMQSA-N C1CCC(CCC2CC(CC3CCCC(CC4CCCCC4)C3)CCC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1 C1CCC(OCC2OC(OC3CCOC(OC4CCOCC4)C3)CCC2OC2CCCCO2)OC1 CO[C@@H](C)OC;CO;CC(=O)O IMPPAT3_PHYID007349 CID_279064 Convolvine convolvine CID_279064 CHEBI:3870 MolPort-002-708-544 COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2 COcccccc6OC)))))C=O)OCCCCCCC7)N5 InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3 HDLNHIIKSUHARQ-UHFFFAOYSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 cOC;cC(=O)OC;CNC IMPPAT3_PHYID007350 CID_420422 Convolamine convolamine CID_420422 CHEBI:3868 COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2C COcccccc6OC)))))C=O)OCCCCCCC7)N5C InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3 AEFPCFUCFQBXDQ-UHFFFAOYSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 cOC;cC(=O)OC;CN(C)C IMPPAT3_PHYID007351 CID_573663 8-Azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate convolidine CID_573663 COc1cc(ccc1O)C(=O)OC1CC2CCC(C1)N2 COcccccc6O))))C=O)OCCCCCCC7)N5 InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3 GWWGRYGNRKFSSX-UHFFFAOYSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 cOC;cO;cC(=O)OC;CNC IMPPAT3_PHYID007352 CID_443002 Convoline convoline CID_443002 CHEBI:3869 COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2O COcccccc6OC)))))C=O)OCCCCCCC7)N5O InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 QKXIPWXFQDIWOM-UHFFFAOYSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 cOC;cC(=O)OC;CN(O)C IMPPAT3_PHYID007353 CID_3844445 Subhirsine subhirsine CID_3844445 COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2C(=O)N1C2CCC1CC(C2)OC(=O)c1ccc(c(c1)OC)OC COcccccc6OC)))))C=O)OCCCCCCC7)N5C=O)NCCCC5CCC7)OC=O)cccccc6)OC)))OC InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3 JAXWQXGHHUWAKY-UHFFFAOYSA-N CC(CC1CC2CCC(C1)C2C(C)C1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1 OC(OC1CC2CCC(C1)N2C(O)N1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2C(=O)N1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1 cC(=O)OC;cOC;CN(C(=O)N(C)C)C IMPPAT3_PHYID007354 CID_4639600 Convolvidine convolvidine CID_4639600 COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2CCN1C2CCC1CC(C2)OC(=O)c1ccc(c(c1)OC)OC COcccccc6OC)))))C=O)OCCCCCCC7)N5CCNCCCC5CCC7)OC=O)cccccc6)OC)))OC InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3 KOCZJZLYLZKBJT-UHFFFAOYSA-N CC(CC1CC2CCC(C1)C2CCC1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1 OC(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1 cC(=O)OC;cOC;CN(C)C IMPPAT3_PHYID007355 CID_14704611 Scammonic acid A scammonic acid a|Scammonic acid A CID_14704611 ZINC000255205531 CCCCC[C@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)CCCCCCCCCC(=O)O CCCCC[C@H]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))O))O))))))CCCCCCCCCC=O)O InChI=1S/C40H72O20/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(42)43)56-39-35(29(48)26(45)20(3)54-39)60-40-36(30(49)27(46)23(18-41)57-40)59-38-33(52)31(50)34(21(4)55-38)58-37-32(51)28(47)25(44)19(2)53-37/h19-23,25-41,44-52H,5-18H2,1-4H3,(H,42,43)/t19-,20-,21+,22+,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+/m1/s1 DGBZNFIHNGAZOG-DNYNKTQFSA-N C1CCC(CC2CCC(CC3CCCCC3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1 CO[C@@H](C)OC;CO;CC(=O)O IMPPAT3_PHYID007356 CID_6444009 Scammonin scammonin 1|scammonin 7|scammonin vii CID_6444009 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC4C(O1)OC(C)C(C4O)O)OC(CO)C(C3O)O)OC(C)C2OC1OC(C)C(C(C1O)O)OC(=O)/C(=C/C)/C)OC(=O)C(CC)C CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCC)CCC6O))O))OC=O)/C=C/C))/C)))))))))))))OC=O)CCC))C InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+ DGRGOOVTCYVEDQ-KIBLKLHPSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCCC2CC2CCC(CC3CCCCC3)C(C1)C2 OC1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 COC(=O)C;COC(C)OC;CO;C/C=C(\C)C(=O)OC;COC(C)=O IMPPAT3_PHYID007357 CID_6450151 Scammonin viii scammonin viii|Scammonin VIII|scammonin 8 CID_6450151 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC4C(O1)OC(C)C(C4O)O)OC(CO)C(C3O)O)OC(C)C2OC1OC(CO)C(C(C1O)O)OC(=O)/C(=C/C)/C)OC(=O)C(CC)C CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCCO))CCC6O))O))OC=O)/C=C/C))/C)))))))))))))OC=O)CCC))C InChI=1S/C50H84O22/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-32(53)67-43-39(70-47-38(59)37(58)40(31(24-52)66-47)68-45(60)25(4)9-2)28(7)63-50(44(43)69-46(61)26(5)10-3)72-42-36(57)34(55)30(23-51)65-49(42)71-41-35(56)33(54)27(6)62-48(41)64-29/h9,26-31,33-44,47-52,54-59H,8,10-24H2,1-7H3/b25-9+ ATAAFPJNNNHRBG-YCPBAFNGSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCCC2CC2CCC(CC3CCCCC3)C(C1)C2 OC1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 COC(=O)C;COC(C)OC;CO;C/C=C(\C)C(=O)OC;COC(C)=O IMPPAT3_PHYID007358 CID_160876 Epiberberine epiberberine|Epiberberine CID_160876 CHEMBL1197637 ZINC000006017816 MolPort-039-052-346 COc1cc2-c3cc4ccc5c(c4c[n+]3CCc2cc1OC)OCO5 COccc-cccccccc6c[n+]%10CCc%14cc%18OC))))))))))OCO5 InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 FPJQGFLUORYYPE-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 cOC;c[n+](c)C;c1cOCO1 IMPPAT3_PHYID007359 CID_442233 Fetidine fetidine|Fetidine CID_442233 CHEBI:5049 ZINC000004098093 SCHEMBL2989372 COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1Oc1c(ccc(c1OC)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)N(C)CC4 COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14Occcccc6OC)))OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))NC)CC6 InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1 IBHSRCBKJMEBQB-VMPREFPWSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 CN(C)C;cOC;cO;cOc IMPPAT3_PHYID007360 CID_442180 Berberastine berberastine CID_442180 CHEBI:3065 COc1c(OC)ccc2c1c[n+]1CC(O)c3c(-c1c2)cc1c(c3)OCO1 COccOC))cccc6c[n+]CCO)cc-c6c%10))cccc6)OCO5 InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1 VFCGRXCCUHLLIP-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;c[n+](c)C;CO;c1cOCO1 IMPPAT3_PHYID007361 CID_91747903 3,7-Guaiadiene 3,7-guaiadiene CID_91747903 CC1=CCC2C1CC(=CCC2C)C(C)C CC=CCCC5CC=CCC7C))))CC)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h6-7,10-11,14-15H,5,8-9H2,1-4H3 YOIKPWLIIDGZLM-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2C=CCC2CC1 CC=C(C)C IMPPAT3_PHYID007362 CID_56840797 Corchorosid A corchoroside a|corchoroside-a|strophanthidin boivinoside|corchorosid a CID_56840797 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1CC(O)[C@@H](C(O1)C)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]CCO)[C@@H]CO6)C))O InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20-,21+,22?,24-,25+,26+,27-,28-,29-/m0/s1 QBILRDAMJUPXCX-PXLUOVCNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CO[C@@H](OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID007363 CID_130973 Corchorusin D corchorusin d CID_130973 OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C=CC34[C@@]2(C)C[C@H](C2([C@@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6C=CC[C@@]6C)C[C@H]C[C@@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H68O13/c1-36(2)14-15-41-20-51-42(25(41)16-36)13-9-24-38(5)11-10-27(37(3,4)23(38)8-12-39(24,6)40(42,7)17-26(41)45)54-35-33(31(49)29(47)22(19-44)53-35)55-34-32(50)30(48)28(46)21(18-43)52-34/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25+,26-,27?,28-,29+,30+,31+,32-,33-,34+,35+,38+,39-,40+,41?,42?/m1/s1 WWABOEGJVNVCGA-BNQVJPHMSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CO;COC;CO[C@@H](C)OC;CC=CC IMPPAT3_PHYID007364 CID_12308885 Erysimoside neoglucoerysimoside|erysimoside CID_12308885 CHEBI:63514 ZINC000087528575 O8CV79Z4ZL OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1 KQBVSIZPUWODNU-VRQSBXMXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID007365 CID_94348 Einecs 236-304-7 olitoriside CID_94348 ZINC000255223402 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1 KQBVSIZPUWODNU-ZJJDAITPSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID007366 CID_286498 Corosin corosin|corosin|corosin|capsularone CID_286498 CHEBI:167968 OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2C(C)(O)C(C)CC1)C(=O)O)C OCCCC)CCC6O))C)C=O)O)))CCCC6CC=CC6C)CCCC6CC)O)CC)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36) FYGSMJAMPMZYFS-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID007367 CID_118705174 Corchoroside B corchoroside b|corchoroside-b CID_118705174 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1OC(C)[C@@H](C(C1O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@H]OCC)[C@@H]CC6O))O))O))))))))))))))))))O InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h4,12,15,18-21,23-26,31-34H,5-11,13-14H2,1-3H3/t15?,18-,19+,20-,21+,23-,24?,25?,26+,27-,28+,29-/m0/s1 VEESGYSTEQKVJL-KVKKDTSVSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)CO1 CC1=CC(=O)OC1;CO;CC=C(C)C;CO[C@H](OC)C IMPPAT3_PHYID007368 CID_101607227 Cordepressenic acid cordepressenic acid CID_101607227 CC1=CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H]([C@]1(C)C(=O)O)O)C(=O)O CC=CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H][C@]6C)C=O)O)))O))))))))))))))C=O)O InChI=1S/C30H44O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(22(30)17(16)2)7-8-20-26(3)15-19(31)23(32)29(6,24(33)34)21(26)10-11-28(20,27)5/h7,9,17,19-23,31-32H,8,10-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,19+,20+,21+,22-,23-,26+,27+,28+,29+,30-/m0/s1 BLVKOUKLGRRNGG-GKOPUGEQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID007369 CID_101607226 Cordepressic acid cordepressic acid CID_101607226 O[C@@H]1C[C@@]2(C)[C@H]([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](C)(O)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H][C@@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@]C)O)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O7/c1-16-21-17-7-8-19-25(2)15-18(31)22(32)29(6,23(33)34)20(25)9-10-27(19,4)26(17,3)11-13-30(21,24(35)36)14-12-28(16,5)37/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19-,20-,21+,22+,25-,26-,27-,28+,29-,30-/m1/s1 ZMWXJWXIYVFLNS-BGONSWKCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID007370 CID_101607228 Cordepressin cordepressin CID_101607228 OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@@](CC2)(C)O)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@]CC6))C)O))))C=O)O))))))))))C)))))C))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C36H56O12/c1-17-23-18-7-8-21-31(2)15-19(38)27(42)35(6,30(45)48-28-26(41)25(40)24(39)20(16-37)47-28)22(31)9-10-33(21,4)32(18,3)11-13-36(23,29(43)44)14-12-34(17,5)46/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,31-,32-,33-,34+,35-,36-/m1/s1 WEEMIGUQEYIYAL-HJNNYXLASA-N CC(CC1CCCCC1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 OC(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12 CO;CO[C@@H](OC(C)=O)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID007371 CID_4873003 Coroloside coroloside CID_4873003 CHEBI:168153 OCC1OC(OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O OCCOCOCCO)CCOC6C)))OCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C)))))))))))CCC6O))O))O InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3 BKLVUVLBSZAKIF-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;COC(OC)C IMPPAT3_PHYID007372 CID_100953140 Deglucocoroloside deglucocoroloside CID_100953140 ZINC000255248009 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H]([C@H](O1)C)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@H][C@H]O6)C))O))))))))))))))))))O InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22-,23+,25+,26+,27+,28-,29+/m1/s1 NQOMDNMTNVQXRR-TYRDMYGMSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID007373 CID_258412 Strophanthidol strophanthidol|Strophanthidol CID_258412 CHEMBL1628279 ZINC000003881937 K1K9Y2IT7W SCHEMBL21578405 MolPort-002-526-653 OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 ZNDMLUUNNNHNKC-HZXDTFASSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007374 CID_14562773 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde olitoriusin CID_14562773 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]3CC[C@]4([C@](C3)(O)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3/t18-,20+,21-,22+,23-,24+,25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+/m1/s1 NJSLEWLDVLXNKW-SYINIZMSSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID007375 CID_4254782 Corchorosol A corchorosol-a CID_4254782 CHEBI:169214 OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC1CC(O)C(C(O1)C)O OCCCCCCC6O)CCCC%10CCCC6O)CCC5C=CC=O)OC5)))))))))C))))))))))OCCCO)CCO6)C))O InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3 KISYRRMFQYIIFQ-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;COC(C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID007376 CID_3037150 Evonoside evonoside CID_3037150 OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4(C3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)O[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H64O18/c1-17-27(45)34(58-36-32(50)30(48)28(46)24(14-42)56-36)35(59-37-33(51)31(49)29(47)25(15-43)57-37)38(54-17)55-20-6-9-39(2)19(13-20)4-5-23-22(39)7-10-40(3)21(8-11-41(23,40)52)18-12-26(44)53-16-18/h12,17,19-25,27-38,42-43,45-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40+,41?/m0/s1 XGXBZAKHPZJFOQ-RRAKZCAWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@H](C)OC;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID007377 CID_12310830 Chlorogensaure 5-caffeoylquinic acid (chlorogenic acid)|5-caffeoylquinic acid|5-caffeoylquinic acid CID_12310830 CHEMBL366760 ZINC000001532763 SCHEMBL13845477 MolPort-002-530-492 O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@H]C[C@]O)C[C@@H][C@@H]6O))O)))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1 CWVRJTMFETXNAD-KJOPMHRFSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID007378 CID_10465398 9-hydroxyundec-10-enoic Acid corchorifatty acid e|corchorifatty acid E CID_10465398 CHEBI:132854 SCHEMBL7113665 C=CC(CCCCCCCC(=O)O)O C=CCCCCCCCCC=O)O)))))))))O InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14) CJUFNYIRKDOQMC-UHFFFAOYSA-N C=CC;CC(=O)O;CO IMPPAT3_PHYID007379 CID_44559173 Corchorifatty acid F corchorifatty acid f|corchorifatty acid F CID_44559173 CHEMBL469620 CHEBI:91218 MolPort-001-740-402 CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O CC/C=C\CCC/C=C/CCCCCCCCC=O)O)))))))))O))))O))O InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+ MKYUCBXUUSZMQB-MKZMYESJSA-N C/C=C\C;C/C=C/C;CC(=O)O;CO IMPPAT3_PHYID007380 CID_5281737 Macrophylline macrophylline|Macrophylline CID_5281737 CHEBI:6627 MolPort-046-153-852 C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2[C@@H]1CCC2)/C C/C=C\C=O)OC[C@H][C@@H]O)CN[C@@H]5CCC5)))))))))))/C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1 LVZCTOQMFLAKLI-CSZIUDOQSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 C/C=C(/C)C(=O)OC;CO;CN(C)C IMPPAT3_PHYID007381 CID_42607982 Hesperetin 7-O-rhamnoside hesperetin-7-o-rhamnoside CID_42607982 COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O COcccccc6O)))CCC=O)ccO6)cccc6O)))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C22H24O10/c1-9-19(26)20(27)21(28)22(30-9)31-11-6-13(24)18-14(25)8-16(32-17(18)7-11)10-3-4-15(29-2)12(23)5-10/h3-7,9,16,19-24,26-28H,8H2,1-2H3/t9-,16?,19-,20+,21+,22-/m0/s1 SVQOEFMFPWOSRE-QOUZSUJOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 cOC;cO;cC(=O)C;cO[C@@H](C)OC;CO IMPPAT3_PHYID007382 CID_520485 4-Pentenyl butyrate 4-pentenylbutanoicacidester CID_520485 SCHEMBL21986655 CCCC(=O)OCCCC=C CCCC=O)OCCCC=C InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h3H,1,4-8H2,2H3 DTGXDHGNUDOWJS-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID007383 CID_16993 1,2-Epoxydecane octyloxirane CID_16993 CHEMBL1422466 Q312EN88HU SCHEMBL52034 MolPort-003-928-763 CCCCCCCCC1CO1 CCCCCCCCCCO3 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-10-9-11-10/h10H,2-9H2,1H3 AAMHBRRZYSORSH-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1CO1 IMPPAT3_PHYID007384 CID_10686 1,2,3-Trimethylbenzene 1,2,3-trimethyl-benzene|1,2,3-trimethylbenzene|1,2,3- trimethyl benzene|1,2,3-trimethyibenzene|benzene,1,2,3-trimethyl|hemimellitene CID_10686 CHEMBL1797279 CHEBI:34037 ZINC000001680739 ZK4R7UPH6R SCHEMBL40704 MolPort-001-781-731 Cc1c(C)cccc1C CccC)cccc6C InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 FYGHSUNMUKGBRK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007385 CID_13379 2-Methylnonane 2-methylnonan|2-methylnonane CID_13379 ZINC000001615328 382AKH052V SCHEMBL84173 MolPort-003-910-388 CCCCCCCC(C)C CCCCCCCCC)C InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3 SGVYKUFIHHTIFL-UHFFFAOYSA-N IMPPAT3_PHYID007386 CID_6420234 Oxalic acid, allyl tridecyl ester allyltridecyloxalic acid ester CID_6420234 CCCCCCCCCCCCCOC(=O)C(=O)OCC=C CCCCCCCCCCCCCOC=O)C=O)OCC=C InChI=1S/C18H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-22-18(20)17(19)21-15-4-2/h4H,2-3,5-16H2,1H3 ABOHRPBSLWQROV-UHFFFAOYSA-N COC(=O)C(=O)OC;C=CC IMPPAT3_PHYID007387 CID_91694454 1,5-Di(methoxycarbonyloxy)pentane 1,5-di(methoxycarbonyloxy)pentane CID_91694454 COC(=O)OCCCCCOC(=O)OC COC=O)OCCCCCOC=O)OC InChI=1S/C9H16O6/c1-12-8(10)14-6-4-3-5-7-15-9(11)13-2/h3-7H2,1-2H3 DIJNPPVDODLPKB-UHFFFAOYSA-N COC(=O)OC IMPPAT3_PHYID007388 CID_545608 2,6,8-Trimethyldecane 2,6,8-trimethyldecane CID_545608 CHEBI:88814 SCHEMBL9595174 CCC(CC(CCCC(C)C)C)C CCCCCCCCCC)C)))))C)))C InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3 SWDJLVOSNCGQGB-UHFFFAOYSA-N IMPPAT3_PHYID007389 CID_561869 Cyclopenta[1,3]cyclopropa[1,2]cyclohepten-3(3aH)-one, 1,2,3b,6,7,8-hexahydro-6,6-dimethyl- cyclopenta[1,3]cyclopropa[1,2]cyclohepten-3(3ah) 1,2,3b,6,7,8-hexahydro-6,6-dimethyl CID_561869 O=C1CCC23C1C2C=CC(CC3)(C)C O=CCCCC5C3C=CCCC8))C)C InChI=1S/C13H18O/c1-12(2)5-3-9-11-10(14)4-6-13(9,11)8-7-12/h3,5,9,11H,4,6-8H2,1-2H3 GAFNCQKDDCZIPL-UHFFFAOYSA-N CC1CCC23CCCCCC2C13 OC1CCC23CCCCCC2C13 O=C1CCC23CCCC=CC2C13 CC(=O)C;CC=CC IMPPAT3_PHYID007390 CID_29036 2,6,10,14-Tetramethylheptadecane 2,6,10,14-tetramethylheptadecane CID_29036 CHEBI:84229 SCHEMBL15136442 CCCC(CCCC(CCCC(CCCC(C)C)C)C)C CCCCCCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3 CIGFWENQAXVDOM-UHFFFAOYSA-N IMPPAT3_PHYID007391 CID_60985 Citronellyl isobutyrate citronellyl-isobutyrate|citronellyl isobutyrate|citronnellyl isobutyrate|citronellyl iso-butyrate CID_60985 CHEBI:171867 5RZR3JKW1P SCHEMBL133434 MolPort-001-798-161 CC(CCC=C(C)C)CCOC(=O)C(C)C CCCCC=CC)C)))))CCOC=O)CC)C InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 ZGPPERKMXSGYRK-UHFFFAOYSA-N CC=C(C)C;COC(C)=O IMPPAT3_PHYID007392 CID_6423867 Phthalic acid, isobutyl 2-pentyl ester isobutyl-2-pentylphthalic acid ester CID_6423867 CCCC(OC(=O)c1ccccc1C(=O)OCC(C)C)C CCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))C InChI=1S/C17H24O4/c1-5-8-13(4)21-17(19)15-10-7-6-9-14(15)16(18)20-11-12(2)3/h6-7,9-10,12-13H,5,8,11H2,1-4H3 YBBNGNUVUHQAHT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID007393 CID_5362838 2,6,11-Tridecatrien-10-ol, 2,6,10-trimethyl- 2,6,10-trimethyl-2,6,11-tridecatrien-10-ol CID_5362838 C/C=C/C(CC/C=C(/CCC=C(C)C)\C)(O)C C/C=C/CCC/C=C/CCC=CC)C)))))\C)))))O)C InChI=1S/C16H28O/c1-6-12-16(5,17)13-8-11-15(4)10-7-9-14(2)3/h6,9,11-12,17H,7-8,10,13H2,1-5H3/b12-6+,15-11+ SPJOOUCLBJVSBW-KNHFNUOOSA-N C/C=C/C;C/C=C(/C)C;CC=C(C)C;CO IMPPAT3_PHYID007394 CID_137530 5-Undecyne 5-undecyne CID_137530 ZINC000002579229 SCHEMBL303102 CCCCCC#CCCCC CCCCCC#CCCCC InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-9H2,1-2H3 VRQLDBSWBBKOCR-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID007395 CID_290961 2,2'-Methylenedicyclopentanone di(cyclopentanonyl-2)methane CID_290961 O=C1CCCC1CC1CCCC1=O O=CCCCC5CCCCCC5=O InChI=1S/C11H16O2/c12-10-5-1-3-8(10)7-9-4-2-6-11(9)13/h8-9H,1-7H2 UQGRMSBTXNYJFA-UHFFFAOYSA-N CC1CCCC1CC1CCCC1C OC1CCCC1CC1CCCC1O O=C1CCCC1CC1CCCC1=O CC(=O)C IMPPAT3_PHYID007396 CID_549002 3-Ethenylcyclooctene 3-ethenylcyclooctene CID_549002 C=CC1CCCCCC=C1 C=CCCCCCCC=C8 InChI=1S/C10H16/c1-2-10-8-6-4-3-5-7-9-10/h2,6,8,10H,1,3-5,7,9H2 UHQZGHLWHFIZHF-UHFFFAOYSA-N C1CCCCCCC1 C1CCCCCCC1 C1=CCCCCCC1 C=CC;CC=CC IMPPAT3_PHYID007397 CID_545728 Methoxyacetic acid, 2-tridecyl ester 2-tridecylmethoxyacetic acid ester CID_545728 CCCCCCCCCCCC(OC(=O)COC)C CCCCCCCCCCCCOC=O)COC)))))C InChI=1S/C16H32O3/c1-4-5-6-7-8-9-10-11-12-13-15(2)19-16(17)14-18-3/h15H,4-14H2,1-3H3 AASSBBIUTIYGDU-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID007398 CID_5112322 Floridanine floridanine CID_5112322 CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C CNCCCOC=O)CO)CCCC=O)OCC=CC%16))C%12=O))))))C)OC=O)C))))C)))CO)C InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3 MPJBVZKNLCGQHF-UHFFFAOYSA-N CC1CCCCC(C)CC2CCCCCC(CC1)C2C OC1CCCCC(O)OC2CCNCCC(CO1)C2O O=C1CCCCC(=O)OC2CCNCC=C(CO1)C2=O CN(C)C;COC(=O)C;CO;CC=C(C)C(=O)C;COC(C)=O IMPPAT3_PHYID007399 CID_119586 Coriandrin coriandrin|4-methoxy-7-methyl-5h-furo[2,3-g]benzopyran-5-one (coriandrin) CID_119586 CHEBI:174178 MolPort-047-145-411 COc1c2c(=O)oc(cc2cc2c1cco2)C COccc=O)occc6ccc%10cco5))))))))C InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3 BUZQIMYNOWPYHH-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1OCCC2CC3OCCC3CC21 O=c1occc2cc3occc3cc12 cOC;c=O;coc IMPPAT3_PHYID007400 CAS_87018-23-3 Coriandrinonediol coriandrinonediol OC1CC2C3(C)CCC(C(C3CCC2(C2(C1C1(C)C(=O)CCC(C1CC2)(C)C)C)C)(C)C)O OCCCCC)CCCCC6CCC%10CC%14CC)C=O)CCCC6CC%10)))C)C)))))))C))C)))))C)C))O InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3 GGVUQGXIFKUXHY-UHFFFAOYSA-N CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 O=C1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 CO;CC(=O)C IMPPAT3_PHYID007401 CID_14134312 (7S)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one dihydrocoriandrin|7,8-dihydro-4-methoxy-7-methyl-5h-furo[2,3-g]benzopyran-5-one (dihydro-coriandrin)|7,8-dihydro-4-methoxy-7-methyl-5h-furo[2,3-g]benzopyran-5-one (dihydro-coriandrin) CID_14134312 ZINC000013408187 COc1c2C(=O)O[C@H](Cc2cc2c1cco2)C COccC=O)O[C@H]Cc6ccc%10cco5))))))))C InChI=1S/C13H12O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1 LJCCQQNTPLPSNX-ZETCQYMHSA-N CC1CCCC2CC3CCCC3CC12 OC1OCCC2CC3OCCC3CC21 O=C1OCCc2cc3occc3cc21 cOC;cC(=O)OC;coc IMPPAT3_PHYID007402 CID_15126295 (2S,7S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one coriandrone a|Coriandrone A CID_15126295 ZINC000013408199 COc1cc2C[C@H](C)OC(=O)c2c2c1C[C@H](O2)C(O)(C)C COcccC[C@H]C)OC=O)c6cc%10C[C@H]O5)CO)C)C InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(16(2,3)18)21-14(10)13(9)15(17)20-8/h6,8,12,18H,5,7H2,1-4H3/t8-,12-/m0/s1 QBALHQFWXZYTDM-UFBFGSQYSA-N CC1CCCC2CCC3CCCC3C12 OC1OCCC2CCC3CCOC3C21 O=C1OCCc2ccc3c(c21)OCC3 cOC;cC(=O)OC;CO IMPPAT3_PHYID007403 CID_15126296 (3R,8S)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one coriandrone b|Coriandrone B CID_15126296 ZINC000013408215 COc1cc2C[C@H](C)OC(=O)c2c2c1C[C@@H](O)C(O2)(C)C COcccC[C@H]C)OC=O)c6cc%10C[C@@H]O)CO6)C)C InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3/t8-,12+/m0/s1 BWHXOOBBSCGLBC-QPUJVOFHSA-N CC1CCCC2CCC3CCCCC3C12 OC1OCCC2CCC3CCCOC3C21 O=C1OCCc2ccc3c(c21)OCCC3 cOC;cC(=O)OC;CO IMPPAT3_PHYID007404 CID_101995280 Coriandrone C coriandrone c CID_101995280 CHEBI:174270 ZINC000013408191 COc1c2c(=O)oc(cc2cc2c1cco2)CO COccc=O)occc6ccc%10cco5))))))))CO InChI=1S/C13H10O5/c1-16-12-9-2-3-17-10(9)5-7-4-8(6-14)18-13(15)11(7)12/h2-5,14H,6H2,1H3 KFOFBVHBCDBMPK-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1OCCC2CC3OCCC3CC21 O=c1occc2cc3occc3cc12 cOC;c=O;coc;CO IMPPAT3_PHYID007405 CID_101995281 Coriandrone D coriandrone d CID_101995281 CHEBI:172577 COc1cc2C[C@H](C)OC(=O)c2c(c1CC(C(O)(C)C)OC(=O)C)O COcccC[C@H]C)OC=O)c6cc%10CCCO)C)C))OC=O)C))))))O InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3/t9-,14?/m0/s1 ZSKZYWHCOISHNI-CUVJYRNJSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cOC;cC(=O)OC;CO;COC(C)=O;cO IMPPAT3_PHYID007406 CID_101995282 Coriandrone E coriandrone e CID_101995282 CHEBI:172489 ZINC000013408247 COc1c2C(=O)O[C@H]([C@@H](c2cc2c1cco2)O)C COccC=O)O[C@H][C@@H]c6ccc%10cco5)))))))O))C InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3/t6-,11-/m0/s1 FDLXWTAXBWPMFB-KGFZYKRKSA-N CC1CCCC2CC3CCCC3CC12 OC1OCCC2CC3OCCC3CC21 O=C1OCCc2cc3occc3cc21 cOC;cC(=O)OC;coc;CO IMPPAT3_PHYID007407 CID_3081980 1-(4-Hydroxyphenyl)ethane-1,2-diol 1-(4-hydroxy-phenyl)-ethane-1,2-diol CID_3081980 CHEBI:125383 SCHEMBL950885 MolPort-022-368-149 OCC(c1ccc(cc1)O)O OCCcccccc6))O)))))O InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2 VYRWCSXMABWFDW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID007408 CID_5283325 3-Octenal 3-octenal|trans-3-octenal CID_5283325 9526842L2N SCHEMBL532275 CCCC/C=C/CC=O CCCC/C=C/CC=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+ WDWAUVJQFVTKEW-AATRIKPKSA-N CC=O;C/C=C/C IMPPAT3_PHYID007409 CID_5283347 5-Decenal 5-decenal CID_5283347 SCHEMBL7295950 CCCC/C=C/CCCC=O CCCC/C=C/CCCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5+ FJVGFBFLXXDIAP-AATRIKPKSA-N CC=O;C/C=C/C IMPPAT3_PHYID007410 CID_5369969 (3E)-2,6-dimethylhepta-3,5-dien-2-ol (3e)-2,6-dimethyl-3,5-heptadien-2-ol CID_5369969 CC(=C/C=C/C(O)(C)C)C CC=C/C=C/CO)C)C)))))C InChI=1S/C9H16O/c1-8(2)6-5-7-9(3,4)10/h5-7,10H,1-4H3/b7-5+ WRCBAWDQQSQNRE-FNORWQNLSA-N C/C=C/C=C(C)C;CO IMPPAT3_PHYID007411 CID_105516 2-Phenylethyl pivalate phenylethyl pivalate CID_105516 CHEBI:87336 ZINC000002575100 SCHEMBL290872 O=C(C(C)(C)C)OCCc1ccccc1 O=CCC)C)C))OCCcccccc6 InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 DPVYDTACPLLHCF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID007412 CID_251531 Phenethyl 2-furoate 2-phenylethyl 2-furoate CID_251531 CHEBI:174094 ZINC000001697411 VWX2P7Q8FZ SCHEMBL1532806 O=C(c1ccco1)OCCc1ccccc1 O=Ccccco5)))))OCCcccccc6 InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 QKPSYARWSBJEDY-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCC1 OC(OCCC1CCCCC1)C1CCCO1 O=C(OCCc1ccccc1)c1ccco1 cC(=O)OC;coc IMPPAT3_PHYID007413 CID_549159 3-Eicosyne 3-eicosyne CID_549159 ZINC000085663761 SCHEMBL161365 MolPort-046-588-228 CCCCCCCCCCCCCCCCC#CCC CCCCCCCCCCCCCCCCC#CCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3 AQBXRWJMJJJCLI-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID007414 CID_107272 Tetrahydroionol tetrahydroionol CID_107272 SCHEMBL3504643 CC(CCC1C(C)CCCC1(C)C)O CCCCCCC)CCCC6C)C)))))))))O InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3 UZWOWEPOVKVMEL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID007415 CID_10694 2,3,5,6-Tetramethylphenol durenol CID_10694 ZINC000000967465 D3E9LGC5N8 SCHEMBL204468 Cc1cc(C)c(c(c1C)O)C CcccC)ccc6C))O))C InChI=1S/C10H14O/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3 KLAQSPUVCDBEGF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID007416 CID_8899 N-(2-Hydroxyethyl)dodecanamide amisol lde CID_8899 CHEMBL246914 CHEBI:85263 ZINC000043587537 098P2IGT76 SCHEMBL679082 MolPort-001-836-148 CCCCCCCCCCCC(=O)NCCO CCCCCCCCCCCC=O)NCCO InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17) QZXSMBBFBXPQHI-UHFFFAOYSA-N CO;CNC(C)=O IMPPAT3_PHYID007417 CID_590994 o-Isopropylphenetole o-isopropylphenetole CID_590994 ZINC000032189972 SCHEMBL254754 CCOc1ccccc1C(C)C CCOcccccc6CC)C InChI=1S/C11H16O/c1-4-12-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3 ALMWXJNJADEHOT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID007418 CID_12798926 2-Bromotetradecane 2-bromotetradecane CID_12798926 SCHEMBL1003662 CCCCCCCCCCCCC(Br)C CCCCCCCCCCCCCBr)C InChI=1S/C14H29Br/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14H,3-13H2,1-2H3 WZGQIDWFBFDMLE-UHFFFAOYSA-N CBr IMPPAT3_PHYID007419 CID_5282728 2-Undecenoic acid 2-undecenoic acid|trans-2-undecenoic acid CID_5282728 CHEMBL3307202 CHEBI:39450 ZINC000002390028 SCHEMBL17828 MolPort-023-221-985 CCCCCCCC/C=C/C(=O)O CCCCCCCC/C=C/C=O)O InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+ IGBBVTAVILYDIO-MDZDMXLPSA-N C/C=C/C(=O)O IMPPAT3_PHYID007420 CID_78294 Myristyl palmitate tetradecyl palmitate|Tetradecyl palmitate|myristyl palmitate CID_78294 CHEBI:84064 ZINC000085573962 05918JMY6W SCHEMBL146506 CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCC InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 UULYVBBLIYLRCU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007421 CID_5283468 Glyceryl monooleate monoolein|Monoolein|glyceryl monooleate CID_5283468 CHEMBL428593 CHEBI:75342 D3AEF6S35P SCHEMBL15603 MolPort-003-849-693 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O CCCCCCCC/C=C\CCCCCCCC=O)OCCCO))O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- RZRNAYUHWVFMIP-KTKRTIGZSA-N C/C=C\C;COC(C)=O;CO IMPPAT3_PHYID007422 CID_81616 6,7,8,9-Tetrahydro-5H-cyclohepta[b]pyridine 2,3-cycloheptenopyridine CID_81616 ZINC000001081101 SCHEMBL338412 C1CCc2c(CC1)cccn2 CCCccCC7))cccn6 InChI=1S/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h4,6,8H,1-3,5,7H2 CULUYAUTCSKQNM-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCNC2CC1 c1cnc2c(c1)CCCCC2 cnc IMPPAT3_PHYID007423 CID_583676 4-Bromoadamantan-2-ol 4-bromo-2-adamantanol CID_583676 OC1C2CC3CC1C(C(C2)C3)Br OCCCCCC6CCC8)C6))Br InChI=1S/C10H15BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-10,12H,1-4H2 UZFHAWHYOKNKPK-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 CO;CBr IMPPAT3_PHYID007424 CID_31238 Tridecylbenzene 1-phenyltridecane CID_31238 ZINC000002534757 E6K14656YO SCHEMBL29401 CCCCCCCCCCCCCc1ccccc1 CCCCCCCCCCCCCcccccc6 InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3 MCVUKOYZUCWLQQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007425 CID_583260 Octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate dioctadecyl thiodiacetate CID_583260 CCCCCCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCOC=O)CSCC=O)OCCCCCCCCCCCCCCCCCC InChI=1S/C40H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39(41)37-45-38-40(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 GIZCSQLWVMDAOE-UHFFFAOYSA-N COC(C)=O;CSC IMPPAT3_PHYID007426 CID_150931 2-Methylhexacosane 2-methylhexacosane CID_150931 H75543DI44 SCHEMBL5301471 MolPort-047-581-999 CCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3 BEBPORIYFVRVCP-UHFFFAOYSA-N IMPPAT3_PHYID007427 CID_5365004 trans-2-Undecen-1-ol (e)-2-undecen-1-ol CID_5365004 CHEMBL2228467 ZINC000001850492 NTG184UJN9 SCHEMBL295521 MolPort-028-747-847 CCCCCCCC/C=C/CO CCCCCCCC/C=C/CO InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+ SKBIQKQBLQHOSU-MDZDMXLPSA-N C/C=C/C;CO IMPPAT3_PHYID007428 CID_6428898 2-Pentadecenal pentadecenal|(e)-2-pentadecenal CID_6428898 97C41TO73O SCHEMBL1782575 CCCCCCCCCCCC/C=C/C=O CCCCCCCCCCCC/C=C/C=O InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h13-15H,2-12H2,1H3/b14-13+ MLTULPRRIKTZBN-BUHFOSPRSA-N C/C=C/C=O IMPPAT3_PHYID007429 CID_5280541 2-Hexadecenal hexadecenal|(e)-2-hexadecenal CID_5280541 CHEBI:17585 ZINC000008217876 Z79H35Z0RU SCHEMBL1783148 MolPort-006-394-264 CCCCCCCCCCCCC/C=C/C=O CCCCCCCCCCCCC/C=C/C=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+ KLJFYXOVGVXZKT-CCEZHUSRSA-N C/C=C/C=O IMPPAT3_PHYID007430 CID_5353006 E-2-Tetradecen-1-ol trans-tetradec-2-enol|E-2-Tetradecen-1-ol CID_5353006 CHEMBL2228470 SCHEMBL1266077 CCCCCCCCCCC/C=C/CO CCCCCCCCCCC/C=C/CO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15H,2-11,14H2,1H3/b13-12+ UNJNVKPKKZTPPR-OUKQBFOZSA-N C/C=C/C;CO IMPPAT3_PHYID007431 CID_521238 3-Octyl acetate 3-octyl-acetate|3-octylacetate|3-octanol acetate|3-octylacetate|octan-3-yl acetate|3-octanol,acetate|3-octyi acetate|3-Octyl acetate CID_521238 8M41FR2J6W SCHEMBL112743 CCCCCC(OC(=O)C)CC CCCCCCOC=O)C)))CC InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3 STZUZYMKSMSTOU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007432 CID_62842 3,7-Dimethyloct-6-en-1-yn-3-ol dehydro linalool CID_62842 CHEBI:171913 L06OT2435M SCHEMBL2227167 MolPort-002-506-864 C#CC(CCC=C(C)C)(O)C C#CCCCC=CC)C)))))O)C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3 YWTIDNZYLFTNQQ-UHFFFAOYSA-N C#CC;CC=C(C)C;CO IMPPAT3_PHYID007433 CID_5702654 trans-4-Decen-1-al (e)-4-decenal CID_5702654 ZINC000001850575 KZ74B5801J SCHEMBL1626853 MolPort-001-769-700 CCCCC/C=C/CCC=O CCCCC/C=C/CCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6+ CWRKZMLUDFBPAO-VOTSOKGWSA-N CC=O;C/C=C/C IMPPAT3_PHYID007434 CID_15229 3-Dodecanone 3-dodecanone CID_15229 ZINC000001606044 SCHEMBL811181 MolPort-006-113-374 CCCCCCCCCC(=O)CC CCCCCCCCCC=O)CC InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3 PERIHWAPLOBAJM-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007435 CID_11261 3-Methyl-2-pentanol 3-methyl-2-pentanol|3-methyllpentan-2-ol CID_11261 CHEBI:77520 SCHEMBL26336 MolPort-003-925-904 CCC(C(O)C)C CCCCO)C))C InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3 ZXNBBWHRUSXUFZ-UHFFFAOYSA-N CO IMPPAT3_PHYID007436 CID_8077 Diethyl disulfide ethyl disulphide|diethyl disulphide|ethyl disulfide|diethyl disulfide CID_8077 ZINC000001648264 X2SFL51MH0 SCHEMBL82321 MolPort-001-783-205 CCSSCC CCSSCC InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3 CETBSQOFQKLHHZ-UHFFFAOYSA-N CSSC IMPPAT3_PHYID007437 CID_21574 3,5,5-Trimethylhexanal 3,5,5-trimethyl-n-hexanal CID_21574 CHEMBL3185108 U62H30BXPJ SCHEMBL272791 MolPort-001-791-588 O=CCC(CC(C)(C)C)C O=CCCCCC)C)C)))C InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 WTPYRCJDOZVZON-UHFFFAOYSA-N CC=O IMPPAT3_PHYID007438 CID_7734 1,4-Diethylbenzene p-diethylbenzene|p-diethyl benzene|1,4-diethylbenzene CID_7734 CHEMBL3187283 CHEBI:34062 ZINC000002013555 0PSM16X42D SCHEMBL36295 MolPort-003-929-977 CCc1ccc(cc1)CC CCcccccc6))CC InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3 DSNHSQKRULAAEI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007439 CID_8657 1,2-Diethylbenzene o-diethyl benzene CID_8657 CHEMBL3186870 ZINC000002013553 25HOX6T1LU SCHEMBL36294 MolPort-002-499-346 CCc1ccccc1CC CCcccccc6CC InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3 KVNYFPKFSJIPBJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007440 CID_175854 2-Butene-1,4-diol 2-buten-1,4-diol CID_175854 CHEMBL3188586 ZINC000005112523 0P6354W2W1 SCHEMBL41218 MolPort-009-199-206 OC/C=C/CO OC/C=C/CO InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ ORTVZLZNOYNASJ-OWOJBTEDSA-N CO;C/C=C/C IMPPAT3_PHYID007441 CID_12766 Cyclooctanol cyclooctanol CID_12766 CHEMBL457729 ZINC000003860308 SCHEMBL40903 MolPort-003-929-460 OC1CCCCCCC1 OCCCCCCCC8 InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2 FHADSMKORVFYOS-UHFFFAOYSA-N C1CCCCCCC1 C1CCCCCCC1 C1CCCCCCC1 CO IMPPAT3_PHYID007442 CID_99868 5-Decanol 5-decanol CID_99868 SCHEMBL378684 CCCCCC(CCCC)O CCCCCCCCCC))))O InChI=1S/C10H22O/c1-3-5-7-9-10(11)8-6-4-2/h10-11H,3-9H2,1-2H3 SZMNDOUFZGODBR-UHFFFAOYSA-N CO IMPPAT3_PHYID007443 CID_170977 1-Decen-3-ol dec-1-en-3-ol|1-Decen-3-ol CID_170977 VO05FOL7H0 SCHEMBL184105 CCCCCCCC(C=C)O CCCCCCCCC=C))O InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h4,10-11H,2-3,5-9H2,1H3 NSFWLHKFTGZFBP-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID007444 CID_7602 1,3,5-Triethylbenzene 1,3,5-tri ethyl benzene CID_7602 ZINC000001599298 02K328WWZQ SCHEMBL439074 MolPort-001-788-507 CCc1cc(CC)cc(c1)CC CCcccCC))ccc6)CC InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3 WJYMPXJVHNDZHD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007445 CID_53903190 Isodecenal 8-methyl 2-nonenal CID_53903190 O=CC=CCCCCC(C)C O=CC=CCCCCCC)C InChI=1S/C10H18O/c1-10(2)8-6-4-3-5-7-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3 HYNMWRBTSUNCDB-UHFFFAOYSA-N CC=CC=O IMPPAT3_PHYID007446 CID_77845 2-Octylfuran 2-octyl furan+|2n-octyl furan|2-octylfuran|2-Octylfuran CID_77845 CHEBI:87592 ZINC000100299840 SCHEMBL1863821 CCCCCCCCc1ccco1 CCCCCCCCcccco5 InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3 RADIRWIUSSENFC-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID007447 CID_87291688 9-Methyldec-2-enal 9-methyl 2-decenal CID_87291688 SCHEMBL1784109 O=C/C=C/CCCCCC(C)C O=C/C=C/CCCCCCC)C InChI=1S/C11H20O/c1-11(2)9-7-5-3-4-6-8-10-12/h6,8,10-11H,3-5,7,9H2,1-2H3/b8-6+ ZMEDUVOXYVEJHF-SOFGYWHQSA-N C/C=C/C=O IMPPAT3_PHYID007448 CID_121780 Dodec-4-enal 4-dodecenal CID_121780 SCHEMBL229646 CCCCCCCC=CCCC=O CCCCCCCC=CCCC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-9,12H,2-7,10-11H2,1H3 MMCDSVCBSAMNPL-UHFFFAOYSA-N CC=CC;CC=O IMPPAT3_PHYID007449 CID_57284057 12-Tridecenal 12-tridecenal CID_57284057 SCHEMBL1701372 C=CCCCCCCCCCCC=O C=CCCCCCCCCCCC=O InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,13H,1,3-12H2 NNIGUEYKNYGPNH-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID007450 CID_5364949 trans-2-Tridecen-1-ol (e)-2-tridecen-1-ol|2-tridecen-1-ol CID_5364949 CHEMBL2228469 ZINC000002560462 VND7X225Z7 SCHEMBL1245079 CCCCCCCCCC/C=C/CO CCCCCCCCCC/C=C/CO InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+ VPYJHNADOJDSGU-VAWYXSNFSA-N C/C=C/C;CO IMPPAT3_PHYID007451 CID_522841 Tetradec-13-enal 13-tetradecenal CID_522841 S6Y6Z62D2O SCHEMBL7522844 C=CCCCCCCCCCCCC=O C=CCCCCCCCCCCCC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2,14H,1,3-13H2 ZVJRAGVPKPPDKE-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID007452 CID_196216 Curlone beta tumerone|beta-tumerone|beta-turmerone|curlone|Curlone|β-turmerone|beta- tumerone CID_196216 SCHEMBL377474 CC(C1CCC(=C)C=C1)CC(=O)C=C(C)C CCCCCC=C)C=C6))))))CC=O)C=CC)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 JIJQKFPGBBEJNF-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC;CC(=O)C=C(C)C IMPPAT3_PHYID007453 CID_14632996 alpha-Turmerone alpha-turmerone|α-turmerone CID_14632996 SCHEMBL3092052 CC(=CC(=O)CC(C1CC=C(C=C1)C)C)C CC=CC=O)CCCCC=CC=C6))C)))))C)))))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3 XOCANRBEOZQNAQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC(=O)C=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID007454 CID_17630 5-Phenyldodecane 5-phenyl dodecane CID_17630 CHEBI:77515 SCHEMBL3092233 CCCCCCCC(c1ccccc1)CCCC CCCCCCCCcccccc6))))))CCCC InChI=1S/C18H30/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3 NPAWGLOPXKCTCV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007455 CID_17631 4-Phenyldodecane 4-phenyl dodecane CID_17631 SCHEMBL3072581 CCCC(c1ccccc1)CCCCCCCC CCCCcccccc6))))))CCCCCCCC InChI=1S/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3 RHDHXBLZBVAPTL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007456 CID_137211 Decylcyclopentane decyl-cyclopentane CID_137211 ZINC000001620643 SCHEMBL672485 CCCCCCCCCCC1CCCC1 CCCCCCCCCCCCCCC5 InChI=1S/C15H30/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-15/h15H,2-14H2,1H3 WOUVLFFZQCUYOL-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID007457 CID_30916 Octyl stearate octyl stearate CID_30916 ZINC000086050951 772Y4UFC8B SCHEMBL33697 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC CCCCCCCCCCCCCCCCCC=O)OCCCCCCCC InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3 IIGMITQLXAGZTL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007458 CHEMSPIDER_24460 2-Isopropylidencyclohexanon 2-isopropylidencyclohexanon CC(=C1CCCCC1=O)C CC=CCCCCC6=O)))))))C InChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3 MMTBDIDPDFBJIC-UHFFFAOYSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O CC(=O)C(=C(C)C)C IMPPAT3_PHYID007459 CID_534598 10-Undecenoic acid, octyl ester octyl 10-undecenoate CID_534598 SCHEMBL3210069 CCCCCCCCOC(=O)CCCCCCCCC=C CCCCCCCCOC=O)CCCCCCCCC=C InChI=1S/C19H36O2/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3 PKLGTKSKHJFCIX-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID007460 CID_6429324 2-Isopropyl-1,4-hexadiene salvene|(e)-salvene CID_6429324 ZINC000085947631 SCHEMBL11069046 C/C=C/CC(=C)C(C)C C/C=C/CC=C)CC)C InChI=1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+ KKKHJDOOIQCWIL-AATRIKPKSA-N C/C=C/C;C=C(C)C IMPPAT3_PHYID007461 CID_91604 Lyral lyral CID_91604 CHEMBL3182066 QUE43B9Z2Q SCHEMBL112060 MolPort-006-126-388 O=CC1CCC(=CC1)CCCC(O)(C)C O=CCCCC=CC6))CCCCO)C)C InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3 ORMHZBNNECIKOH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C;CO IMPPAT3_PHYID007462 CID_5282754 Petroselaidic acid 6-octadecenoic acid|petroselaidic acid|6-octadecenoic|6-octadecenoic acid CID_5282754 CHEBI:30829 ZINC000032787113 SCHEMBL417062 MolPort-046-426-181 CCCCCCCCCCC/C=C/CCCCC(=O)O CCCCCCCCCCC/C=C/CCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+ CNVZJPUDSLNTQU-OUKQBFOZSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID007463 CID_9267 Cyclodecane cyclodecane CID_9267 ZINC000071613926 9N3JJ4GTR5 SCHEMBL93900 C1CCCCCCCCC1 CCCCCCCCCC%10 InChI=1S/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2 LMGZGXSXHCMSAA-UHFFFAOYSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1CCCCCCCCC1 IMPPAT3_PHYID007464 CID_15595 Cyclododecanol cyclododecanol CID_15595 CHEMBL1872732 ZINC000003860295 0Z645Y4JTS SCHEMBL50090 MolPort-000-150-454 OC1CCCCCCCCCCC1 OCCCCCCCCCCCC%12 InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2 SFVWPXMPRCIVOK-UHFFFAOYSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 CO IMPPAT3_PHYID007465 CID_9917512 Pimentol pimentol CID_9917512 CHEMBL498040 CHEBI:175810 ZINC000034027235 3U53LNA6A3 MolPort-046-153-815 C=CCc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O C=CCcccO[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)OC)))O InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1 LFQREKVEOMIWQF-JTLUYSSBSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 cOC;C=CC;cO;cO[C@@H](C)OC;cC(=O)OC;CO IMPPAT3_PHYID007466 CID_68108 Isocoumarin isocoumarin CID_68108 CHEMBL457811 CHEBI:38759 ZINC000001846628 SR89982S3E SCHEMBL76183 MolPort-046-430-668 O=c1occc2c1cccc2 O=cocccc6cccc6 InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H IQZZFVDIZRWADY-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 c=O;coc IMPPAT3_PHYID007467 CID_34 2-Chloroethanol 2-chloroethanol CID_34 CHEMBL191244 CHEBI:28200 ZINC000008220697 753N66IHAN SCHEMBL24987 MolPort-000-872-024 OCCCl OCCCl InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 SZIFAVKTNFCBPC-UHFFFAOYSA-N CO;CCl IMPPAT3_PHYID007468 CID_70698213 Deoxyflindissone deoxyflindissone|Deoxyflindissone|21,23-epoxytirucalla-7,24-diene-3-one CID_70698213 CHEBI:70121 ZINC000066065896 CC(=C[C@@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C CC=C[C@@H]OC[C@@H]C5)[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))))))))C InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1 WAGHSYJXJAHWPX-LLUYJYKPSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC2C2CCOC2)C1 CC(C)=CC;COC;CC=C(C)C;CC(=O)C IMPPAT3_PHYID007469 CID_73467 Verbenalin verbenalin|Verbenalin|cornin|verbenaloside CID_73467 CHEMBL1080178 CHEBI:9954 ZINC000004098356 71B68181Z6 SCHEMBL306538 MolPort-003-927-244 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)CC5=O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 HLXRWTJXGMHOFN-XJSNKYLASA-N CC1CCC2C(CC3CCCCC3)CCCC12 OC1CCC2C(OC3CCCCO3)OCCC12 O=C1CCC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C IMPPAT3_PHYID007470 CID_146831 Halleridone halleridone|Halleridone CID_146831 SCHEMBL10523903 O=C1C=CC2(C(C1)OCC2)O O=CC=CCCC6)OCC5))))O InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2 HSGPAWIMHOPPDA-UHFFFAOYSA-N CC1CCC2CCCC2C1 OC1CCC2CCOC2C1 O=C1C=CC2CCOC2C1 CC=CC(=O)C;COC;CO IMPPAT3_PHYID007471 CID_164611 Domesticine domesticine CID_164611 CHEMBL1808240 96P7649HX8 COc1cc2CCN([C@@H]3c2c(-c2cc4OCOc4cc2C3)c1O)C COcccCCN[C@@H]c6c-cccOCOc5cc9C%13))))))))))c%10O)))))C InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 ZMNSHBTYBQNBPV-ZDUSSCGKSA-N C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 cOC;CN(C)C;c1cOCO1;cO IMPPAT3_PHYID007472 CID_120734 Adlumidine (+) adlumidine|adlumidine|(+)-adlumidine CID_120734 CHEMBL4165513 ZINC000019632769 XM638185BP SCHEMBL7913545 CN1CCc2c([C@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 CNCCcc[C@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m0/s1 IYGYMKDQCDOMRE-ROUUACIJSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007473 CID_440583 (S)-Stylopine (-) stylopine|(-)-stylopine|tetrahydrocoptisine|Tetrahydrocoptisine|stylopine|Stylopine|l-tetrahydrocoptisine CID_440583 CHEMBL1922602 CHEBI:18285 ZINC000020470300 SCHEMBL18891073 MolPort-016-638-302 C1Oc2c(O1)cc1c(c2)CCN2[C@H]1Cc1ccc3c(c1C2)OCO3 COccO5)cccc6)CCN[C@H]6Ccccccc6C%10))OCO5 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 UXYJCYXWJGAKQY-HNNXBMFYSA-N C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2 c1cOCO1;CN(C)C IMPPAT3_PHYID007474 CID_101609540 1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one chelidimerine CID_101609540 O=C(C[C@@H]1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C[C@H]1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2 O=CC[C@@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13))))))))))))))))))))))))C[C@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31+ NIQFOSSBJJDEES-QRRGNZNSSA-N CC(CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12)CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12 OC(CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12)CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12 O=C(CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3)CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3 CC(C)=O;c1cOCO1;cN(C)C IMPPAT3_PHYID007475 CID_15070257 (5S,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one sibiricine CID_15070257 CN1CCc2c([C@@]31C(=O)c1c([C@H]3O)c3OCOc3cc1)cc1c(c2)OCO1 CNCCcc[C@]6C=O)cc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3/t19-,20-/m1/s1 BQZZTMXCHPNTCL-WOJBJXKFSA-N CC1C2CCC3CCCC3C2CC12CCCC1CC3CCCC3CC12 OC1C2CCC3OCOC3C2CC12NCCC1CC3OCOC3CC12 O=C1c2ccc3c(c2CC12NCCc1cc4c(cc12)OCO4)OCO3 CN(C)C;cC(=O)C;CO;c1cOCO1 IMPPAT3_PHYID007476 CID_147279 Oxychelerythrine oxychelerythrine|Oxychelerythrine|6-oxochelerythrine CID_147279 CHEBI:31141 ZINC000000900932 SCHEMBL10633372 MolPort-039-338-210 COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2 COccOC))cccc6c=O)nC)cc6cccc6ccOCOc5c9 InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3 IHTXRYTWDARUKX-UHFFFAOYSA-N CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12 OC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12 O=c1[nH]c2c3cc4c(cc3ccc2c2ccccc12)OCO4 cOC;c=O;cn(C)c;c1cOCO1 IMPPAT3_PHYID007477 CID_179410 Sibiricine (+)-sibiricine CID_179410 CN1CCc2c(C31C(=O)c1c([C@H]3O)c3OCOc3cc1)cc1c(c2)OCO1 CNCCccC6C=O)cc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3/t19-,20?/m1/s1 BQZZTMXCHPNTCL-FIWHBWSRSA-N CC1C2CCC3CCCC3C2CC12CCCC1CC3CCCC3CC12 OC1C2CCC3OCOC3C2CC12NCCC1CC3OCOC3CC12 O=C1c2ccc3c(c2CC12NCCc1cc4c(cc12)OCO4)OCO3 CN(C)C;cC(=O)C;CO;c1cOCO1 IMPPAT3_PHYID007478 CID_10237 Bicuculline (+)-bicuculline|bicuculline|d-bicuculline|(+)-bicuculline CID_10237 CHEMBL417990 CHEBI:3092 ZINC000019899011 Y37615DVKC SCHEMBL8222 MolPort-001-728-112 CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 CNCCcc[C@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 IYGYMKDQCDOMRE-ZWKOTPCHSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007479 CID_5316069 (+)-Corlumine corlumine CID_5316069 SCHEMBL679701 MolPort-044-726-699 COc1cc2c(cc1OC)CCN([C@@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C COcccccc6OC))))CCN[C@@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 SZDGAZFTAUFFQH-RBUKOAKNSA-N CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 cOC;CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007480 CID_185942 Govanine govanine|Govanine CID_185942 COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)cc(c(c1)OC)OC COcccCCN[C@H]c6cc%10O))))CccC6)cccc6)OC)))OC InChI=1S/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 YCBKBUUDECGKKX-INIZCTEOSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID007481 CID_442332 Ochotensine ochotensine CID_442332 CHEBI:7718 COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C COcccccc6O)))CCN[C@]6CccC5=C))cccc6OCO5)))))))))))C InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1 MDAWGFZRYVVBAS-NRFANRHFSA-N CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12 CC1C2CCC3OCOC3C2CC12NCCC1CCCCC12 C=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3 cOC;cO;CN(C)C;cC(=C)C;c1cOCO1 IMPPAT3_PHYID007482 CID_185954 13-Epiyenhusomine 13-epi-yenhusomine CID_185954 COc1cc2c(cc1OC)CCN(C12C(O)c2c(C1O)c1OCOc1cc2)C COcccccc6OC))))CCNC6CO)ccC5O))cOCOc5cc9)))))))))))C InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,19-20,23-24H,6-7,10H2,1-3H3 GBRMPBIZRSWCMZ-UHFFFAOYSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID007483 CID_102101460 Apocavidine apocavidine CID_102101460 COc1cc2CCN3[C@H](c2cc1O)C(C)c1c(C3)c2OCOc2cc1 COcccCCN[C@H]c6cc%10O))))CC)ccC6)cOCOc5cc9 InChI=1S/C20H21NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11?,19-/m0/s1 ZZLZJSUGMWPIBU-OWRIGNJKSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 cOC;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID007484 CID_193148 Cavidine Dehydrocavidine|cavidine CID_193148 CHEMBL453544 ZINC000031539059 COc1cc2c(cc1OC)CCN1[C@@H]2[C@@H](C)c2c(C1)c1OCOc1cc2 COcccccc6OC))))CCN[C@@H]6[C@@H]C)ccC6)cOCOc5cc9 InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1 JTZZGWPIBBTYNE-FKIZINRSSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID007485 CID_11731733 Yenhusomidine yenhusomidine|Yenhusomidine CID_11731733 ZINC000014684981 COc1cc2c(cc1OC)CCN([C@]12C(=O)c2c([C@@H]1O)c1OCOc1cc2)C COcccccc6OC))))CCN[C@@]6C=O)cc[C@@H]5O))cOCOc5cc9)))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1 CSJAPFGQQAVKGU-LEWJYISDSA-N CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12 OC1C2CCC3OCOC3C2CC12NCCC1CCCCC12 O=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3 cOC;CN(C)C;cC(=O)C;CO;c1cOCO1 IMPPAT3_PHYID007486 CHEMSPIDER_10207418 Yenhusomine Yenhusomine COc1cc2c(cc1OC)CCN([C@]12[C@@H](O)c2c([C@@H]1O)c1OCOc1cc2)C COcccccc6OC))))CCN[C@@]6[C@@H]O)cc[C@@H]5O))cOCOc5cc9)))))))))))C InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,19-20,23-24H,6-7,10H2,1-3H3/t19-,20-,21+/m0/s1 GBRMPBIZRSWCMZ-PCCBWWKXSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID007487 CID_3085347 Carpoxidine carpoxidine|(-)ophiocarpine n-oxide CID_3085347 COc1c(OC)ccc2c1C[N+]1([O-])CCc3c(C1C2O)cc1c(c3)OCO1 COccOC))cccc6C[N+][O-])CCccC6C%10O)))cccc6)OCO5 InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3 OAZLDYLMBSFNAY-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c(c1)CC1c3cc4c(cc3CC[NH+]1C2)OCO4 cOC;C[N+]([O-])(C)C;CO;c1cOCO1 IMPPAT3_PHYID007488 CID_280225 Corypalline corypalline CID_280225 CHEMBL593001 ZINC000000338406 SCHEMBL20683185 COc1cc2CCN(Cc2cc1O)C COcccCCNCc6cc%10O)))))C InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 FELOSQQXIHRUSH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cOC;cO;CN(C)C IMPPAT3_PHYID007489 CID_147329 Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-13-methyl- corysamine CID_147329 CHEMBL3558290 Cc1c2-c3cc4OCOc4cc3CC[n+]2cc2c1ccc1c2OCO1 Ccc-cccOCOc5cc9CC[n+]%13ccc%17cccc6OCO5 InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1 YESPQCLKTIRGLU-UHFFFAOYSA-N C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 c1cOCO1;c[n+](c)C IMPPAT3_PHYID007490 CID_89047 Noroxyhydrastinine noroxyhydrastinine|Noroxyhydrastinine CID_89047 CHEMBL449731 ZINC000001735195 SCHEMBL564339 MolPort-000-881-842 O=C1NCCc2c1cc1OCOc1c2 O=CNCCcc6ccOCOc5c9 InChI=1S/C10H9NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h3-4H,1-2,5H2,(H,11,12) VSOJKDUWYQCWFM-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1NCCC2CC3OCOC3CC21 O=C1NCCc2cc3c(cc21)OCO3 cC(=O)NC;c1cOCO1 IMPPAT3_PHYID007491 CID_34458 Canadine canadine|tetrahydroberberine CID_34458 CHEMBL275097 CHEBI:22998 V2SSH085X8 SCHEMBL232164 MolPort-001-728-057 COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1 COccOC))cccc6CNCCccC6C%10))cccc6)OCO5 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 VZTUIEROBZXUFA-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID007492 CID_12304090 (+)-Corypalmine corypalmine CID_12304090 CHEMBL2334886 ZINC000029746997 4W94X1E4XQ SCHEMBL2742469 MolPort-000-882-010 COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc(c(c3)O)OC COccOC))cccc6CNCCcc[C@H]6C%10))cccc6)O))OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 BMCZTYDZHNTKPR-MRXNPFEDSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID007493 CID_442155 (+)-Adlumine adlumine CID_442155 CHEMBL510121 CHEBI:9 ZINC000030726823 X0E9NYY64D SCHEMBL677522 COc1cc2c(cc1OC)CCN([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C COcccccc6OC))))CCN[C@@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1 SZDGAZFTAUFFQH-OALUTQOASA-N CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 cOC;CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007494 CID_440229 (S)-Tetrahydrocolumbamine isocorypalmine|Isocorypalmine|(-)-isocorypalmine CID_440229 CHEMBL2334891 CHEBI:17772 ZINC000030725153 MX470OL19D SCHEMBL16035972 MolPort-023-332-930 COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 KDFKJOFJHSVROC-INIZCTEOSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID007495 CID_20056242 Pycnarrhine pycnarrhine|Pycnarrhine CID_20056242 CHEMBL1618006 CHEBI:70634 COc1cc2CC[N+](=Cc2cc1O)C COcccCC[N+]=Cc6cc%10O)))))C InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1 KOMKGIRKSWCPSF-UHFFFAOYSA-O C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 C1=[NH+]CCc2ccccc21 cC=[N+](C)C;cOC;cO IMPPAT3_PHYID007496 CID_10860413 Wilsonirine wilsonirine|Wilsonirine CID_10860413 CHEMBL2332233 ZINC000014511235 COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc(c3O)OC COccc-cc[C@H]Cc6cc%10OC))))))NCCc6ccc%10O))OC InChI=1S/C19H21NO4/c1-22-14-8-11-6-13-17-10(4-5-20-13)7-16(24-3)19(21)18(17)12(11)9-15(14)23-2/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1 MDUPNPFWUYFJQG-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC;cO IMPPAT3_PHYID007497 CID_72615 Corlumine (+)-carlumine CID_72615 SCHEMBL673295 COc1cc2c(cc1OC)CCN(C2C1OC(=O)c2c1ccc1c2OCO1)C COcccccc6OC))))CCNC6COC=O)cc5cccc6OCO5)))))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 SZDGAZFTAUFFQH-UHFFFAOYSA-N CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 cOC;CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007498 CID_185838 (-)-Bicuculline (+-)bicuculline|(-)-bicuculline CID_185838 CHEMBL1316579 ZINC000031502675 SCHEMBL16320040 MolPort-006-069-025 CN1CCc2c([C@@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 CNCCcc[C@@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m1/s1 IYGYMKDQCDOMRE-MSOLQXFVSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID007499 CID_44257086 ent-Catechin 7-O-beta-D-glucopyranoside (+)-catechin-7-o-beta-d-xylopyranoside CID_44257086 OCC1O[C@@H](Oc2cc3O[C@@H]([C@@H](Cc3c(c2)O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO[C@@H][C@@H]Cc6cc%10)O))))O))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16?,17-,18+,19?,20-,21-/m1/s1 VLFIBROLAXKPQK-BVTYEOBZSA-N C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 C1CCC(C2CCC3CCC(OC4CCCCO4)CC3O2)CC1 c1ccc(C2CCc3ccc(OC4CCCCO4)cc3O2)cc1 CO;cO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID007500 CID_76573 Eucalyptin 5-hydroxy-4',7-dimethoxy-6,8-dimethylflavone|eucalyptin|Eucalyptin CID_76573 ZINC000002566159 SCHEMBL1250942 MolPort-006-115-081 COc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)OC COcccccc6))ccc=O)cco6)cC)ccc6O))C))OC InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3 NHMMAMIRMITGRD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID007501 CID_15139424 3-Acetyl-7-O-methylaromadendrin 7-o-methylaromadendrin CID_15139424 ZINC000014728243 COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)O)OC(=O)C COcccO[C@H]cccccc6))O)))))[C@H]C=O)c6cc%10)O))))OC=O)C InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18+/m1/s1 MXFVIYRBYOWKKJ-MSOLQXFVSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CC(=O)OC IMPPAT3_PHYID007502 CID_5319509 Folerogenin 7-methoxyaromadendrin|aromadendrin, 7-methoxy CID_5319509 CHEMBL452130 CHEBI:174885 COc1cc2OC(c3ccc(cc3)O)C(C(=O)c2c(c1)O)O COcccOCcccccc6))O)))))CC=O)c6cc%10)O))))O InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3 LZLGHWHSUZVUFZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID007503 CID_9855536 p-Mentha-3-ene-7-ol p-menth-3-en-7-ol CID_9855536 OCC1CCC(=CC1)C(C)C OCCCCC=CC6))CC)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h5,8-9,11H,3-4,6-7H2,1-2H3 CQRYMYGKLOLNOV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID007504 CID_556567 (4-Propan-2-ylcyclohexa-1,3-dien-1-yl)methanol p-mentha-1,3-dren-7-ol CID_556567 SCHEMBL1427812 OCC1=CC=C(CC1)C(C)C OCC=CC=CCC6))CC)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8,11H,4,6-7H2,1-2H3 HBKLKBUNCSHWKO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CO;CC1=CC=C(C)CC1 IMPPAT3_PHYID007505 CID_162002 Cedrol formate cedrylformate|cedryl formate CID_162002 ZINC000006031036 SCHEMBL3506539 O=CO[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C O=CO[C@]C)CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1 AHZYNUWTBDLJHG-RHBQXOTJSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 COC=O IMPPAT3_PHYID007506 CID_21775138 gamma-Maaliene γ-maaliene|(1aS,3aR,7aS,7bS)-1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalene CID_21775138 ZINC000166392023 C=C1CCC[C@]2([C@H]1[C@@H]1[C@@H](C1(C)C)CC2)C C=CCCC[C@][C@H]6[C@@H][C@@H]C3C)C))CC6)))))C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 YLHIMAHFOWREAD-SFDCQRBFSA-N CC1CCCC2CCC3CC3C12 CC1CCCC2CCC3CC3C12 C=C1CCCC2CCC3CC3C12 C=C(C)C IMPPAT3_PHYID007507 CID_6429211 p-Mentha-1(7),5-dien-2-ol p-mentha-1(7),5-dien-2-ol CID_6429211 CC(C1=CCC(=C)[C@@H](C1)O)C CCC=CCC=C)[C@@H]C6)O))))))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h5,7,10-11H,3-4,6H2,1-2H3/t10-/m1/s1 DEBINAVASDQMMF-SNVBAGLBSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID007508 CID_91747203 Viridifloral viridifloral|Viridifloral CID_91747203 O=C[C@H]1CCC2C(C3C1CCC3C)C2(C)C O=C[C@H]CCCCCC7CCC5C))))))C3C)C InChI=1S/C15H24O/c1-9-4-6-11-10(8-16)5-7-12-14(13(9)11)15(12,2)3/h8-14H,4-7H2,1-3H3/t9?,10-,11?,12?,13?,14?/m1/s1 IAXCQXJSJZSKES-CCDBMKQKSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CC=O IMPPAT3_PHYID007509 CID_70759 alpha,3-Dimethylstyrene m-cymenene CID_70759 ZINC000002004395 3EY8GVM0DX SCHEMBL610252 MolPort-006-112-966 Cc1cccc(c1)C(=C)C Ccccccc6)C=C)C InChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3 XXTQHVKTTBLFRI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=C)C IMPPAT3_PHYID007510 CID_6428417 trans-Verbenyl acetate trans-verbenyl acetate CID_6428417 CC(=O)O[C@H]1C=C(C)[C@H]2C[C@@H]1C2(C)C CC=O)O[C@H]C=CC)[C@H]C[C@@H]6C4C)C InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1 OZBFUQLOVFXDNK-VWYCJHECSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC(=O)OC;CC(=CC)C IMPPAT3_PHYID007511 CID_51351708 cis-Muurola-3,5-diene cis-muurola-3,5-diene|cis -muurola-3,5-diene|(z)-muurola-3,5-diene|cis-muurola- 3,5-diene CID_51351708 CHEBI:61687 ZINC000064634151 CC1=CC[C@@H]2C(=C1)[C@H](CC[C@H]2C)C(C)C CC=CC[C@@H]C=C6)[C@H]CC[C@H]6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 JOCWPECWTZZSSX-MCIONIFRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2=C1 CC1=CCCC(=C1)C IMPPAT3_PHYID007512 CID_10798883 trans-Calamenen-10-ol trans-calamenen-10-ol|trans-Calamenen-10-ol CID_10798883 ZINC000013381541 SCHEMBL3307741 CC([C@@H]1CC[C@@](c2c1cc(C)cc2)(C)O)C CC[C@@H]CC[C@@]cc6ccC)cc6))))))C)O)))))C InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15+/m0/s1 MTOMOICLIZNIAM-SWLSCSKDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID007513 CID_101372332 (+)-p-Menthane-3,8-diol (+)-p-menthane-3,8-diol CID_101372332 OCC([C@H]1CC[C@@H](C[C@@H]1O)C)C OCC[C@H]CC[C@@H]C[C@@H]6O)))C)))))C InChI=1S/C10H20O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h7-12H,3-6H2,1-2H3/t7-,8?,9+,10-/m0/s1 BINZTUGHCIRHLP-GCIYTXSZSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID007514 CID_14263 3-Methylcyclopentene 3-methylcyclopentene|3-methylcyclopentene CID_14263 SCHEMBL35628 CC1CCC=C1 CCCCC=C5 InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3 CXOZQHPXKPDQGT-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=CC IMPPAT3_PHYID007515 CID_7296 Methylcyclopentane methylcyclopentane|methyl-cyclopentane CID_7296 CHEMBL30940 CHEBI:88429 ZINC000001615315 5G26CC1ASK SCHEMBL862 MolPort-001-785-798 CC1CCCC1 CCCCCC5 InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 GDOPTJXRTPNYNR-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID007516 CID_86014 1,5-Dimethylcyclopentene 1,5-dimethylcyclopentene (or(e,e)-2,4-heptadiene) CID_86014 SCHEMBL715768 CC1=CCCC1C CC=CCCC5C InChI=1S/C7H12/c1-6-4-3-5-7(6)2/h4,7H,3,5H2,1-2H3 RIICRLQIUAAOOE-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=C(C)C IMPPAT3_PHYID007517 CID_521465 Cyclopentane, 1-methyl-3-(1-methylethyl)- 1-methyl-3-(1-methylethyl)-cyclopentane|cis-1-methyl-3-isopropyl-cyclopentane CID_521465 SCHEMBL1167455 CC1CCC(C1)C(C)C CCCCCC5)CC)C InChI=1S/C9H18/c1-7(2)9-5-4-8(3)6-9/h7-9H,4-6H2,1-3H3 CDTDMKCVKCGRPD-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID007518 CID_7646 Benzyl isobutyrate benzyl isobutyrate|benzyl isobutanoate CID_7646 CHEMBL3561355 CHEBI:173823 ZINC000001677783 P98PE45V9M SCHEMBL112859 MolPort-003-959-964 CC(C(=O)OCc1ccccc1)C CCC=O)OCcccccc6)))))))))C InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 UIKJRDSCEYGECG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID007519 CID_3086155 3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate citronellyl citronellate CID_3086155 SCHEMBL13176163 CC(CCC=C(C)C)CCOC(=O)CC(CCC=C(C)C)C CCCCC=CC)C)))))CCOC=O)CCCCC=CC)C)))))C InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3 HUZXZYWMBWQTNX-UHFFFAOYSA-N CC=C(C)C;COC(C)=O IMPPAT3_PHYID007520 CID_10553 2-Methyl-2-butene 2-methyl-2-butene CID_10553 CHEBI:77916 ZINC000001699503 HR68LQ4T3X SCHEMBL20475 MolPort-001-783-187 CC=C(C)C CC=CC)C InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 BKOOMYPCSUNDGP-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID007521 CID_102326 2,6-Dimethylhept-3-ene 2,6-dimethyl-3-heptene? CID_102326 CC(CC=CC(C)C)C CCCC=CCC)C)))))C InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h5-6,8-9H,7H2,1-4H3 KDISTZUHDQPXDE-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID007522 CID_18460 1-Butanesulfonamide n-butylsulfonamide CID_18460 ZINC000001634127 SCHEMBL2826 MolPort-003-985-907 CCCCS(=O)(=O)N CCCCS=O)=O)N InChI=1S/C4H11NO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) OVIZSQRQYWEGON-UHFFFAOYSA-N CS(N)(=O)=O IMPPAT3_PHYID007523 CID_98492 Pentyl phenylacetate amyl phenylacetate CID_98492 ZINC000001677806 7ET3LE4BID SCHEMBL539127 MolPort-001-833-051 CCCCCOC(=O)Cc1ccccc1 CCCCCOC=O)Ccccccc6 InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 LRVLBFSVAFUOGO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID007524 CID_7772 Isoamyl propionate isoamyl propionate|isopentyl propanoate CID_7772 CHEBI:87419 ZINC000001586316 2A8739M82Z SCHEMBL126952 MolPort-003-959-960 CCC(=O)OCCC(C)C CCC=O)OCCCC)C InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3 XAOGXQMKWQFZEM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007525 CID_14593276 gamma-Campholenal γ-campholenal CID_14593276 OCCC1CCC(=C)C1(C)C OCCCCCC=C)C5C)C InChI=1S/C10H18O/c1-8-4-5-9(6-7-11)10(8,2)3/h9,11H,1,4-7H2,2-3H3 WBHCKTOVJQYUQV-UHFFFAOYSA-N CC1CCCC1 CC1CCCC1 C=C1CCCC1 CO;C=C(C)C IMPPAT3_PHYID007526 CID_6431142 trans-Dihydroagarofuran trans-dihydroagarofuran CID_6431142 CC1CCC[C@]2([C@]31CC(C(O3)(C)C)CC2)C CCCCC[C@][C@@]6CCCO5)C)C))CC6)))))C InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11?,12?,14-,15-/m1/s1 HVAVUZLEYSAYGE-BBNOBNGHSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1CCC23CC(CCC2C1)CO3 COC IMPPAT3_PHYID007527 CID_61270 alpha-Campholene acetate α-campholenyl acetate CID_61270 CHEBI:172065 SCHEMBL8804297 CC(=O)OCCC1CC=C(C1(C)C)C CC=O)OCCCCC=CC5C)C))C InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3 HBRWKAJTMKFEQR-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID007528 CID_91747222 5-Guaiene-11-ol 5-guaiene-11-ol CID_91747222 CC1CC[C@@H]2C1=C[C@@H](CCC2C)C(O)(C)C CCCC[C@@H]C5=C[C@@H]CCC7C))))CO)C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h9-13,16H,5-8H2,1-4H3/t10?,11?,12-,13+/m1/s1 JSCBEOXFGCAOKV-TUUUFIMRSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 CC(=CC)C;CO IMPPAT3_PHYID007529 CID_15715157 8-Demethyleucalyptin 8-desmethyleucalyptin|eucalyptin, 8-demethyl CID_15715157 CHEBI:174987 ZINC000014814973 MolPort-035-705-967 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)C)OC COcccccc6))ccc=O)cco6)cccc6O))C))OC InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3 QPWOSZAYIILLKU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID007530 CID_3084288 Thalifendine thalifendine|Thalifendine CID_3084288 CHEMBL1187148 SCHEMBL13186063 COc1c(O)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1 COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5 InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1 OEGWOBMNQDATKP-UHFFFAOYSA-O C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;cO;c[n+](c)C;c1cOCO1 IMPPAT3_PHYID007531 CID_72703 Berberrubine chloride berberrubine|berberrubine chloride CID_72703 CHEMBL1223099 CHEBI:175111 MolPort-039-141-816 COc1ccc2c(c1O)c[n+]1c(-c3cc4OCOc4cc3CC1)c2.[Cl-] COcccccc6O))c[n+]c-cccOCOc5cc9CC%13)))))))))))c6.[Cl-] InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H GYFSYEVKFOOLFZ-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;cO;c[n+](c)C;c1cOCO1;[Cl-] IMPPAT3_PHYID007532 CID_86572845 (-)-8-Oxocanadine (-)-8-oxocanadine CID_86572845 O=C1N2CCc3c(C2Cc2c1c(O)c(cc2)O)cc1c(c3)OCO1 O=CNCCccC6Ccc%10cO)ccc6))O)))))))cccc6)OCO5 InChI=1S/C18H15NO5/c20-13-2-1-10-5-12-11-7-15-14(23-8-24-15)6-9(11)3-4-19(12)18(22)16(10)17(13)21/h1-2,6-7,12,20-21H,3-5,8H2 GKJXQIXFMHLUCW-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CC4CCCC4CC3CCC12 OC1C2CCCCC2CC2C3CC4OCOC4CC3CCN12 O=C1c2ccccc2CC2c3cc4c(cc3CCN12)OCO4 cC(=O)N(C)C;cO;c1cOCO1 IMPPAT3_PHYID007533 CID_11968794 Nelumboside nelumboside|Nelumboside|quercetin-3-glucoglucuronide(nelumboside) CID_11968794 ZINC000085530963 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]O)[C@@H]O[C@@H]6C=O)O))))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1 RFPZGZUMXXMVEL-UBSYNHCDSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;CC(=O)O;coc;c=O;cO IMPPAT3_PHYID007534 CID_6430773 p-Mentha-3-en-8-ol para-menth-3-en-8-ol|p-menth-3-en-8-ol CID_6430773 OCC(C1=CCC(CC1)C)(C)C OCCC=CCCCC6))C)))))C)C InChI=1S/C11H20O/c1-9-4-6-10(7-5-9)11(2,3)8-12/h6,9,12H,4-5,7-8H2,1-3H3 GRWJGTVTFCENHD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID007535 CID_5352462 (E)-2-Hexenyl isobutyrate (e)-2-hexenyl isobutyrate CID_5352462 SCHEMBL7556433 CCC/C=C/COC(=O)C(C)C CCC/C=C/COC=O)CC)C InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h6-7,9H,4-5,8H2,1-3H3/b7-6+ DSFNTAVCWZDPEB-VOTSOKGWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID007536 CID_5352461 trans-2-Hexenyl butyrate trans-2-hexenyl butyrate|(e)-2-hexenyl butyrate CID_5352461 ZINC000002384561 Z60BMY964J SCHEMBL873581 CCC/C=C/COC(=O)CCC CCC/C=C/COC=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ PCGACKLJNBBQGM-VOTSOKGWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID007537 CID_5352469 Z-3-Hexenyl tiglate (z)-3-hexenyl-tiglate|(z )-3-hexenyl tiglate CID_5352469 CCC/C=C\COC(=O)/C(=C/C)/C CCC/C=C\COC=O)/C=C/C))/C InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,7-8H,4,6,9H2,1-3H3/b8-7-,10-5+ UEDNMMNLPZRYMI-GBLFQTLVSA-N C/C=C\C;C/C=C(\C)C(=O)OC IMPPAT3_PHYID007538 CID_73549 Indolo[2,1-b]quinazoline-6,12-dione couroupitine a|indolo[2,1-b]quinazoline-6,12-dione|tryptanthrin|Tryptanthrin CID_73549 CHEMBL306946 CHEBI:9768 ZINC000000033299 4Y6E3F2U66 SCHEMBL2426211 MolPort-002-516-459 O=C1c2nc3ccccc3c(=O)n2-c2c1cccc2 O=Ccncccccc6c=O)n%10-cc%13cccc6 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H VQQVWGVXDIPORV-UHFFFAOYSA-N CC1C2CCCCC2C2C(C)C3CCCCC3CC12 OC1C2CCCCC2N2C(O)C3CCCCC3NC12 O=C1c2ccccc2-n2c1nc1ccccc1c2=O cC(=O)c;cnc;c=O;c-n(c)c IMPPAT3_PHYID007539 CID_10215 Indigo Indigo|indigo|indigo (indigotin)|indigotin CID_10215 CHEMBL35479 ZINC000013783199 Molport-042-675-861|Molport-006-111-408|Molport-044-193-705|Molport-001-742-621 O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2 O=Ccccccc6N=C9c[nH]ccc5O))cccc6 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H QQILFGKZUJYXGS-UHFFFAOYSA-N CC1C2CCCCC2CC1C1CC2CCCCC2C1 OC1C2CCCCC2NC1C1CC2CCCCC2N1 O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21 cC1=NccC1=O;c[nH]c;cO IMPPAT3_PHYID007540 CID_7054 Isatin isatin CID_7054 CHEMBL326294 CHEBI:27539 ZINC000002047514 82X95S7M06 SCHEMBL34016 MolPort-000-871-222 O=C1C(=O)Nc2c1cccc2 O=CC=O)Ncc5cccc6 InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) JXDYKVIHCLTXOP-UHFFFAOYSA-N CC1CC2CCCCC2C1C OC1NC2CCCCC2C1O O=C1Nc2ccccc2C1=O O=C1ccNC1=O IMPPAT3_PHYID007541 CID_7268 Diethyl oxalate diethyl oxalate CID_7268 CHEMBL3183226 ZINC000001648270 860M3ZWF6J SCHEMBL7262 MolPort-000-872-105 CCOC(=O)C(=O)OCC CCOC=O)C=O)OCC InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 WYACBZDAHNBPPB-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID007542 CID_12306160 beta-Amyrone beta-amyrenone|β-amyrenone|β-amyrone|β -amyrone|beta-amyrinone CID_12306160 CHEMBL461060 ZINC000031165761 MolPort-039-052-597 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1 LIIFBMGUDSHTOU-CFYIDONUSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID007543 CID_442741 Jacobine jacobine|Jacobine CID_442741 CHEBI:6080 GM32U80H1R O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@H]([C@@]1(C)O)C)O[C@H]2C O=COCC=CCN[C@H]5[C@@H]CC5))OC=O)[C@@]C[C@H][C@@]%15C)O))C)))O[C@H]3C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 IAPHXJRHXBQDQJ-WKMWQDDRSA-N CC1CCCC2(CC2)C(C)CC2CCC3CCC(CC1)C32 OC1CCCC2(CO2)C(O)OC2CCN3CCC(CO1)C23 O=C1CCCC2(CO2)C(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CC=C(C)C;CN(C)C;C[C@@H]1O[C@]1(C)C(=O)OC;CO IMPPAT3_PHYID007544 CID_78358487 (15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione jacoline|Jacoline CID_78358487 CHEBI:136452 ZINC000169420762 MolPort-044-754-047 C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O C[C@H][C@@]O)C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5)))))))))))))))O InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 FMWJEBGSMAOQNN-YLFNNMARSA-N CC1CCCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007545 CID_5488886 Vitexin rhamnoside vitexin rhamnoside|Vitexin rhamnoside|vitexin-4'-rhamnoside|vitexin-4-rhamnoside CID_5488886 CHEMBL1685071 ZINC000072122195 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27-/m0/s1 ZIIBNXKQZAUBRD-VVZHCWMZSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cO[C@@H](C)OC IMPPAT3_PHYID007546 CID_34751 Amygdaloside amygdalin|amygdalin CID_34751 CHEMBL515712 CHEBI:27613 SCHEMBL131407 MolPort-002-911-378 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCcccccc6))))))C#N))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 XUCIJNAGGSZNQT-SWRVSKMJSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID007547 CID_1146 Trimethylamine trimethylamine|trimethylamines CID_1146 CHEMBL439723 CHEBI:18139 ZINC000008216125 LHH7G8O305 SCHEMBL5582 CN(C)C CNC)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N CN(C)C IMPPAT3_PHYID007548 CAS_63841-75-8 Diacetate diacetate CC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C CC=O)OC[C@]CCC=O)C=C6C=C[C@@H][C@@H]%10CC[C@][C@H]6CC[C@@H]5OC=O)C)))))))C InChI=1S/C23H30O5/c1-14(24)27-13-23-11-8-17(26)12-16(23)4-5-18-19-6-7-21(28-15(2)25)22(19,3)10-9-20(18)23/h4-5,12,18-21H,6-11,13H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1 UAKXNGMVLKQQQI-RCTKEMKKSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2C=CC3C4CCCC4CCC3C2CC1 COC(C)=O;CC(=O)C=C(C)C=CC;CC(=O)OC IMPPAT3_PHYID007549 CID_73160 (-)-Catechin (-)-catechin CID_73160 CHEMBL200715 CHEBI:33992 ZINC000000119985 FHB0GX3D44 SCHEMBL166733 MolPort-003-935-517 Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O OcccO[C@@H]cccccc6)O))O)))))[C@@H]Cc6cc%10)O))))O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 PFTAWBLQPZVEMU-HIFRSBDPSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID007550 CID_6452058 Spinasteryl acetate alpha-spinasterol acetate|spinasterol acetate|α-spinasterol acetate CID_6452058 ZINC000033986103 MolPort-035-706-303 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1 VQLULFBGTFJDEB-LSEHKVPYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C/C;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID007551 CID_5495925 beta-Mangostin beta-mangostin|mangostin, beta-|Mangostin, beta-|β-mangostin CID_5495925 CHEMBL261706 CHEBI:175406 ZINC000003925289 SCHEMBL3742268 MolPort-020-006-028 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OC InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3 YRKKJHJIWCRNCW-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;CC=C(C)C;c=O;coc IMPPAT3_PHYID007552 CID_102004659 Cratoxylone cratoxylone CID_102004659 CHEMBL4217516 ZINC000014727631 MolPort-044-726-876 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CCC(O)(C)C)O COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCCO)C)C)))))O InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3 JSXIWUDODLMCGG-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;CC=C(C)C;c=O;coc;CO IMPPAT3_PHYID007553 CID_5495926 Garcinone D garcinone d|Garcinone D CID_5495926 CHEMBL462879 ZINC000014727633 MolPort-039-142-002 COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O COccO)cccc6CCCO)C)C)))))c=O)cco6)cccc6O))CC=CC)C)))))O InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3 TYALNCRUIKOKGP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;CO;c=O;coc;CC=C(C)C IMPPAT3_PHYID007554 CID_5281650 alpha-Mangostin alpha-mangostin|mangostin|Mangostin|α-mangostin CID_5281650 CHEMBL323197 CHEBI:67547 ZINC000005430812 U6RIV93RU1 SCHEMBL354735 MolPort-001-736-566 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))O InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 GNRIZKKCNOBBMO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;CC=C(C)C;c=O;coc IMPPAT3_PHYID007555 CID_42645954 Tovophyllin A tovophyllin a|Tovophyllin A CID_42645954 CHEMBL479795 ZINC000014768735 SCHEMBL13795114 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c2c1C=CC(O2)(C)C)O)C CC=CCccO)cccc6O))c=O)cco6)cCC=CC)C))))ccc6C=CCO6)C)C))))))O)))))))))))))C InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3 ADFJMFQSYNRLEH-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3OCCCC3C21 O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 cO;CC=C(C)C;c=O;coc;cC=CC;cOC IMPPAT3_PHYID007556 CID_150068 2-(1-Hydroxyethyl)naphtho(2,3-b)furan-4,9-dione 2-(1-hydroxyethyl)-naphtho[2,3-b] furan-4,9-dione|2-(1-hydroxyethyl)naphtho[2,3-b]-furan-4,9-dione|2-(1-hydroxyethylnaphtho[2,3-b]furan-4,9-dione|2-(1-hydroxyethyl)naphthol[2,3-b]furan-4,9-dione CID_150068 CHEMBL294323 SCHEMBL1887185 CC(c1cc2c(o1)C(=O)c1c(C2=O)cccc1)O CCcccco5)C=O)ccC6=O))cccc6)))))))))))O InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3 SAXKEWRSGLPYPB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1c2ccccc2C(=O)c2occc21 coc;cC(=O)c;CO IMPPAT3_PHYID007557 CID_637335 2-Isopropenylnaphtho[2,3-b]furan-4,9-dione 2-isopropenylnaphtho[2,3-b]-furan-4,9-dione|2-isopropenylnaphtho[2,3-b]furan-4,9-dione CID_637335 CHEMBL484359 SCHEMBL16917433 CC(=C)c1cc2c(o1)C(=O)c1c(C2=O)cccc1 CC=C)cccco5)C=O)ccC6=O))cccc6 InChI=1S/C15H10O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-7H,1H2,2H3 JIXOWAXGILXNLY-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1c2ccccc2C(=O)c2occc21 cC(=C)C;coc;cC(=O)c IMPPAT3_PHYID007558 CID_641262 9-Hydroxy-3-(hydroxymethyl)furo[3,2-b]naphtho[2,3-d]furan-5,10-dione 9-hydroxy-3-hydroxymethylfuro[3,2-b]naphtho[2,3-d]-furan-5,10-dione CID_641262 ZINC000012153368 OCc1coc2c1oc1c2C(=O)c2c(C1=O)cccc2O OCccocc5occ5C=O)ccC6=O))cccc6O InChI=1S/C15H8O6/c16-4-6-5-20-15-10-12(19)9-7(2-1-3-8(9)17)11(18)14(10)21-13(6)15/h1-3,5,16-17H,4H2 ZPHYXTATIAWVPS-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C3CCCC3CC12 OC1C2CCCCC2C(O)C2C3OCCC3OC12 O=C1c2ccccc2C(=O)c2c1oc1ccoc21 CO;coc;cC(=O)c;cO IMPPAT3_PHYID007559 CID_17750979 [(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate agnuside|agnuside CID_17750979 OC[C@H]1OC(O[C@@H]2OC=C[C@H]3[C@@H]2C(=C[C@@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCO[C@@H]OC=C[C@H][C@@H]6C=C[C@@H]5O)))COC=O)cccccc6))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21+,22?/m1/s1 GLACGTLACKLUJX-PPYGTHKISA-N CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1 CO;COC(O[C@H]1CCC=CO1)C;CC(=CC)C;cC(=O)OC;cO IMPPAT3_PHYID007560 CID_73620 Crinamin crinamine|crinamine|crinamine|crinamin|(+)-crinamine CID_73620 CHEMBL516991 CHEBI:3914 ZINC000004097647 CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 CO[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1 YGPRSGKVLATIHT-SPOWBLRKSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID007561 CID_442851 Crinasiatine crinasiatine|crinasiatine (phenanthridone)|crinasiatine (phenanthridone) CID_442851 CHEBI:3916 Oc1ccc(cc1)CC1COc2c(O1)cc1c(c2)c2ccccc2[nH]c1=O Occcccc6))CCCOccO6)cccc6)cccccc6[nH]c%10=O InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) XFYYJHYSDXQMAE-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCC(CC4CCCCC4)CC3CC12 OC1NC2CCCCC2C2CC3OCC(CC4CCCCC4)OC3CC12 O=c1[nH]c2ccccc2c2cc3c(cc12)OC(Cc1ccccc1)CO3 cO;cOC;c[nH]c;c=O IMPPAT3_PHYID007562 CID_442850 Crinasiadine crinasiadine|crinasiadine CID_442850 CHEBI:3915 O=c1[nH]c2ccccc2c2c1cc1OCOc1c2 O=c[nH]cccccc6cc%10ccOCOc5c9 InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) NVOXRHIABFKYOT-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1NC2CCCCC2C2CC3OCOC3CC12 O=c1[nH]c2ccccc2c2cc3c(cc12)OCO3 c=O;c[nH]c;c1cOCO1 IMPPAT3_PHYID007563 CID_102074928 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate lycoriside|Lycoriside|lycoriside (lycorine-1-o-(6'-o-palmitoyl-β-d-glucopyranoside) CID_102074928 CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3[C@@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@@H]([C@H]([C@@H]1O)O)O CCCCCCCCCCCCCCCC=O)OC[C@H]O[C@@H]O[C@@H][C@@H]O)C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32-,33+,34+,35-,36+,37+,38-/m0/s1 ALECKIMNHVMLRG-YQNLORQQSA-N C1CCC(CC2CCC3CCC4CC5CC6CCCC6CC5C2C34)CC1 C1CCC(OC2CCC3CCN4CC5CC6OCOC6CC5C2C34)OC1 C1=C2CCN3Cc4cc5c(cc4C(C(OC4CCCCO4)C1)C23)OCO5 c1cOCO1;CN(C)C;CO;COC(C)=O;CO[C@@H](C)OC;CC(=CC)C IMPPAT3_PHYID007564 CID_159646 Ungeremine ungeremine|Ungeremine CID_159646 CHEMBL253553 ZINC000004023694 SCHEMBL20741474 MolPort-039-337-144 Oc1cc2CC[n+]3c2c(c1)c1cc2OCOc2cc1c3 OcccCC[n+]c5cc9)cccOCOc5cc9c%13 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 DFQOXFIPAAMFAU-UHFFFAOYSA-O C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4 cO;c[n+](c)C;c1cOCO1 IMPPAT3_PHYID007565 CID_128297 Criasbetaine alkaloids-criasbetaine|criasbetaine CID_128297 COc1cc2c(cc1OC)c[n+]1c3c2cc([O-])cc3CC1 COcccccc6OC))))c[n+]cc6cc[O-])cc6CC9 InChI=1S/C17H15NO3/c1-20-15-6-11-9-18-4-3-10-5-12(19)7-14(17(10)18)13(11)8-16(15)21-2/h5-9H,3-4H2,1-2H3 IYGOTFHCAGRISA-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 c1ccc2c(c1)c[n+]1c3c(cccc23)CC1 cOC;c[n+](c)C;c[O-] IMPPAT3_PHYID007566 CID_443670 Hamayne hamayne|Hamayne CID_443670 CHEMBL3916492 CHEBI:31667 ZINC000004102370 O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 O[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1 KWAOMPWGIIXDPH-MVWHLILJSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 CO;CC=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID007567 CID_100605 Hippadine hippadine CID_100605 CHEMBL1922244 W7QA2A93TK O=c1c2cc3OCOc3cc2c2c3n1ccc3ccc2 O=ccccOCOc5cc9ccn%13ccc5ccc9 InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2 DONUVZIVKLIMJU-UHFFFAOYSA-N CC1C2CC3CCCC3CC2C2CCCC3CCC1C32 OC1C2CC3OCOC3CC2C2CCCC3CCN1C32 O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3 c=O;c1cOCO1;cn(c)c IMPPAT3_PHYID007568 CID_181937 Pratorimine pratorimine|Pratorimine CID_181937 CHEMBL4076568 COc1cc2c(cc1O)c(=O)n1c3c2cccc3cc1 COcccccc6O)))c=O)ncc6cccc6cc9 InChI=1S/C16H11NO3/c1-20-14-8-11-10-4-2-3-9-5-6-17(15(9)10)16(19)12(11)7-13(14)18/h2-8,18H,1H3 LAKWSSVAGFQTAY-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCC1C32 OC1C2CCCCC2C2CCCC3CCN1C32 O=c1c2ccccc2c2cccc3ccn1c32 cO;cOC;c=O;cn(c)c IMPPAT3_PHYID007569 CHEMSPIDER_4589938 Pratorinine pratorinine COc1cc2c(cc1O)c1cccc3c1n(c2=O)cc3 COcccccc6O)))cccccc6nc%10=O))cc5 InChI=1S/C16H11NO3/c1-20-14-8-12-11(7-13(14)18)10-4-2-3-9-5-6-17(15(9)10)16(12)19/h2-8,18H,1H3 BQBSEIUTJXPVJP-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCC1C32 OC1C2CCCCC2C2CCCC3CCN1C32 O=c1c2ccccc2c2cccc3ccn1c32 cO;cOC;c=O;cn(c)c IMPPAT3_PHYID007570 CHEMSPIDER_8576801 Pratosine pratosine|Pratosine COc1cc2c(cc1OC)c(=O)n1c3c2cccc3cc1 COcccccc6OC))))c=O)ncc6cccc6cc9 InChI=1S/C17H13NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-9H,1-2H3 QCFCSXRONIUIKL-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCC1C32 OC1C2CCCCC2C2CCCC3CCN1C32 O=c1c2ccccc2c2cccc3ccn1c32 cOC;c=O;cn(c)c IMPPAT3_PHYID007571 CID_443672 1-O-Acetyllycorine 1-o-acetyllycorine|1-O-acetyllycorine CID_443672 CHEMBL251077 CHEBI:31045 ZINC000053021570 SCHEMBL12319390 CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 CC=O)O[C@@H][C@@H]O)C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1 BIGUPJIJZYZJMV-VIBAHUMZSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 CC(=O)OC;CO;CC(=CC)C;c1cOCO1;CN(C)C IMPPAT3_PHYID007572 CID_443671 3-O-Acetylhamayne 3-o-acetylhamayne|3-O-acetylhamayne CID_443671 CHEMBL4470322 CHEBI:31120 ZINC000004102372 CC(=O)O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 CC=O)O[C@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1 NWAYYOQRSAEORM-JUKXBJQTSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 CC(=O)OC;CC=CC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID007573 CID_90075 Cherylline cherylline|cherylline CID_90075 CHEBI:31391 COc1cc2c(cc1O)CN(C[C@H]2c1ccc(cc1)O)C COcccccc6O)))CNC[C@H]6cccccc6))O)))))))C InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1 VXXVFIKKBBVGIR-HNNXBMFYSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CNCC3CCCCC32)CC1 c1ccc(C2CNCc3ccccc32)cc1 cO;cOC;CN(C)C IMPPAT3_PHYID007574 CID_10813 Crimidine crimidine CID_10813 CHEMBL1607733 CHEBI:82258 ZINC000001577127 W34R2923T3 SCHEMBL432253 MolPort-000-002-935 Cc1cc(nc(n1)Cl)N(C)C Ccccncn6)Cl)))NC)C InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3 HJIUPFPIEBPYIE-UHFFFAOYSA-N C1CCCCC1 C1CNCNC1 c1cncnc1 cN(C)C;cnc;cCl IMPPAT3_PHYID007575 CID_398937 Crinine crinine|crinine|crinidine CID_398937 CHEMBL1221864 CHEBI:31437 ZINC000004102368 O[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 O[C@H]C=C[C@@][C@@H]C6)NCC5))Ccc6ccOCOc5c9 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1 RPAORVSEYNOMBR-IUIKQTSFSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 CO;CC=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID007576 CID_443669 Powellin powelline|Powelline CID_443669 COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H](C=C4)O COccCNCC[C@]c7ccc%11OCO5)))))))[C@H]5C[C@H]C=C6))O InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1 VXTCKUJRGBGTEH-NCAQKEMTSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 cOC;CN(C)C;c1cOCO1;CC=CC;CO IMPPAT3_PHYID007577 CID_101682301 11-O-Acetylambelline 11-o-acetylambelline|11-O-acetylambelline CID_101682301 ZINC000031905203 CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2OC(=O)C CO[C@H]C=C[C@][C@@H]C6)NCcc6ccOCOc5c9OC))))))))))))C[C@@H]5OC=O)C InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17-,20+/m0/s1 DZXAUWNEDZVVNU-TXYQZCGRSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;CN(C)C;c1cOCO1;cOC;CC(=O)OC IMPPAT3_PHYID007578 CID_398936 Flexinine flexinine CID_398936 CHEMBL1997786 ZINC000006018156 O[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2 O[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5 InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1 WWSZBGJLESQTHB-DMHMKPBJSA-N C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 CO;CN(C)C;C[C@@H]1O[C@@H]1C;c1cOCO1 IMPPAT3_PHYID007579 CID_11196899 (4S)-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol latifine CID_11196899 ZINC000038285988 COc1ccc2c(c1O)[C@@H](CN(C2)C)c1ccc(cc1)O COcccccc6O))[C@@H]CNC6)C)))cccccc6))O InChI=1S/C17H19NO3/c1-18-9-12-5-8-15(21-2)17(20)16(12)14(10-18)11-3-6-13(19)7-4-11/h3-8,14,19-20H,9-10H2,1-2H3/t14-/m0/s1 YKBSLDJRMFMWHQ-AWEZNQCLSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CNCC3CCCCC32)CC1 c1ccc(C2CNCc3ccccc32)cc1 cO;cOC;CN(C)C IMPPAT3_PHYID007580 CID_22355462 Water pivalic acid 2,2-dimethylpropanoic acid CID_22355462 SCHEMBL8802068 OC(=O)C(C)(C)C.O OC=O)CC)C)C.O InChI=1S/C5H10O2.H2O/c1-5(2,3)4(6)7;/h1-3H3,(H,6,7);1H2 LIGFJRUTTPCATD-UHFFFAOYSA-N CC(=O)O;O IMPPAT3_PHYID007581 CID_66737 N-Methylformanilide n-methyl-n-phenylformamide CID_66737 ZINC000003860612 SCHEMBL66606 MolPort-001-780-248 O=CN(c1ccccc1)C O=CNcccccc6))))))C InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3 JIKUXBYRTXDNIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN(C)C=O IMPPAT3_PHYID007582 CID_7716 Decylbenzene decylbenzene CID_7716 ZINC000095713049 KIR29W0BP0 SCHEMBL135378 MolPort-000-158-206 CCCCCCCCCCc1ccccc1 CCCCCCCCCCcccccc6 InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3 UZILCZKGXMQEQR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID007583 CID_69081 N,N-Diphenylformamide n,n-diphenylformamide CID_69081 ZINC000000154639 FF0X003442 SCHEMBL43388 MolPort-001-671-182 O=CN(c1ccccc1)c1ccccc1 O=CNcccccc6))))))cccccc6 InChI=1S/C13H11NO/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H DCNUQRBLZWSGAV-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(NC2CCCCC2)CC1 c1ccc(Nc2ccccc2)cc1 cN(c)C=O IMPPAT3_PHYID007584 CID_441594 Hippeastrine hippeastrine CID_441594 CHEMBL457606 CHEBI:5724 ZINC000053276060 SCHEMBL4278126 CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O CNCCC=C[C@@H][C@@H][C@H][C@H]96)cccOCOc5cc9C=O)O%13)))))))))))))O InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1 DGQPIOQRPAGNGB-DANNLKNASA-N CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 O=C1OC2CC=C3CCNC3C2c2cc3c(cc21)OCO3 CN(C)C;CC(=CC)C;c1cOCO1;cC(=O)OC;CO IMPPAT3_PHYID007585 CID_10429288 1,2-Diacetoxylycorine 1,2-diacetyllycorine CID_10429288 CHEMBL465295 ZINC000036493614 SCHEMBL12319317 CC(=O)O[C@@H]1[C@@H](OC(=O)C)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 CC=O)O[C@@H][C@@H]OC=O)C)))C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1 LMZHAKUXAHOCST-VNTMZGSJSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 CC(=O)OC;CC(=CC)C;c1cOCO1;CN(C)C IMPPAT3_PHYID007586 CID_443686 Narcissidine narcissidine|Narcissidine CID_443686 CHEMBL4552547 CHEBI:31896 ZINC000030727846 CO[C@H]1[C@H](O)C2=CCN3[C@H]2[C@@H]([C@@H]1O)c1cc(OC)c(cc1C3)OC CO[C@H][C@H]O)C=CCN[C@H]5[C@@H][C@@H]9O))cccOC))ccc6C%10)))OC InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/t14-,15+,16+,17-,18-/m0/s1 OHZXJDOKMFHAFO-PNKHAZJDSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCCC3c4ccccc4CN(C1)C23 COC;CO;CC=C(C)C;CN(C)C;cOC IMPPAT3_PHYID007587 CID_388787 9-O-Demethylhomolycorine 9-demethylhomolycorine|9-o-demethyl homolycorine|9-o-demethylhomolycorine CID_388787 CHEMBL1979251 CHEBI:31154 ZINC000004102398 COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1O COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))OC=O)c6cc%10O InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1 VLDOBKJPRUQEEC-FVQBIDKESA-N CC1CC2CCC3CCCC3C2C2CCCCC12 OC1OC2CCC3CCNC3C2C2CCCCC12 O=C1OC2CC=C3CCNC3C2c2ccccc21 cOC;CC=C(C)C;CN(C)C;cC(=O)OC;cO IMPPAT3_PHYID007588 CID_160473 Homolycorine homolycorine CID_160473 CHEMBL1221973 SCHEMBL4373999 COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1OC COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))OC=O)c6cc%10OC InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1 WXZAKVLYZHWSNF-KBRIMQKVSA-N CC1CC2CCC3CCCC3C2C2CCCCC12 OC1OC2CCC3CCNC3C2C2CCCCC12 O=C1OC2CC=C3CCNC3C2c2ccccc21 cOC;CC=C(C)C;CN(C)C;cC(=O)OC IMPPAT3_PHYID007589 CID_399204 Crinamidine crinamidine CID_399204 CHEBI:31436 ZINC000004102375 COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H]([C@H]1[C@@H]4O1)O COccCNCC[C@]c7ccc%11OCO5)))))))[C@H]5C[C@H][C@H][C@@H]6O3)))O InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1 HHEOZJCKMANJQV-CUQLUGJVSA-N C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 cOC;CN(C)C;c1cOCO1;C[C@@H]1O[C@@H]1C;CO IMPPAT3_PHYID007590 CID_441593 Haemanthamine haemanthamin|haemanthamine|Haemanthamine|hemanthamine CID_441593 CHEMBL401114 CHEBI:5600 ZINC000002004156 SCHEMBL19915195 CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 CO[C@@H]C=C[C@][C@H]C6)NC[C@@H]5O)))Ccc6ccOCOc5c9 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1 YGPRSGKVLATIHT-HSHDSVGOSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID007591 CID_9651 Galantamine galanthamine|galanthamine hydrochloride|lycoremine|Galanthamine|galantamine CID_9651 CHEMBL659 CHEBI:42944 ZINC000000491073 1T835Z585R SCHEMBL2577 MolPort-002-521-885 COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O COcccccc6O[C@@H][C@@]5CCNC%10)C))))C=C[C@@H]C6)O InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 ASUTZQLVASHGKV-JDFRZJQESA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 C1=CC23CCNCc4cccc(c42)OC3CC1 cOC;CN(C)C;CC=CC;CO IMPPAT3_PHYID007592 CID_5281233 Crocin alpha-crocin|crocin|crocin-1|glucoside crocin|Crocetin-di (β-D-gentiobiosyl) ester (crocin)|crocetin-di (β-d-gentiobiosyl) ester (crocin)|crocine CID_5281233 CHEMBL446785 CHEBI:79068 ZINC000245224178 877GWI46C2 SCHEMBL1463936 MolPort-039-052-298 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 SEBIKDIMAPSUBY-RTJKDTQDSA-N CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCC(CCC2CCCCC2)C1 OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 CO;CO[C@@H](C)OC;CC(/C=C/C=C(\C)C(=O)O[C@@H](C)OC)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007593 CID_130796 Picrocrocin picrocrocin|Picrocrocin CID_130796 CHEBI:53168 ZINC000005766380 ON5B022511 SCHEMBL22180 MolPort-046-861-487 OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CC=CCC6)C)C))C=O)))C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 WMHJCSAICLADIN-WYWSWGBSSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1=CCC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC(C)=C(C=O)C IMPPAT3_PHYID007594 CID_9940690 Crocetin gentiobiosylglucosyl ester crocin 2|crocin-2|crocetin-(beta-d-gentiobiosyl)-(beta-d-glucosyl) ester|Crocetin- (β-D-gentiobiosyl)-β-D-glucosyl) ester|crocetin- (β-d-gentiobiosyl)-β-d-glucosyl) ester|crocin-2 (β-monogentiobioside-β-d-monoglycosidic ester of α-crocetin) CID_9940690 CHEMBL2311863 CHEBI:62771 ZINC000252441625 ZF2MOD2N6Y SCHEMBL15726728 MolPort-020-005-860 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 CZSBHMFVVLYIQQ-DRVLGOCHSA-N CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCCC1 OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1 O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1 CO;CO[C@@H](C)OC;CC(/C=C/C=C(\C)C(=O)O[C@@H](C)OC)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007595 CID_10461942 beta-D-gentiobiosyl crocetin crocin 3|crocin-3|crocin-3 (β-monogentiobioside of α-crocetin)|crocin-3 (β-monogentiobioside of α-crocetin) CID_10461942 CHEMBL450567 CHEBI:62769 ZINC000049833166 SCHEMBL15726711 MolPort-019-936-913 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 VULLCGFNYWDRHL-YJOFKXFJSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007596 CID_101606290 Crocin-4 crocin-4|crocin-4 (β-d-monoglucosidic ester of monomethyl α-crocetin)|crocin-4 (β-d-monoglucosidic ester of monomethyl α-crocetin) CID_101606290 ZINC000095910231 OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1 ATQIQIBBBWQWOT-OMNKTTJZSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007597 CID_44259388 Crosatoside A crosatoside a CID_44259388 OCC1O[C@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C([C@@H]1O)O)O[C@@H]1OC(C)[C@H](C([C@@H]1O)O)O OCCO[C@H]Occcccc6OC))))cocccO)ccc6c=O)c%10O))))O)))))))))))))CC[C@@H]6O))O))O[C@@H]OCC)[C@H]C[C@@H]6O))O))O InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3/t9?,16?,18-,19-,21?,22?,24+,26?,27+,28+/m1/s1 KBVVGMZQNYSITN-RGPCCJGESA-N CC1CC(C2CCC(CC3CCCCC3CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3OCCCC3OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3OCCCC3OC3CCCCO3)cc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@H](C)OC;cOC;coc;cO;c=O IMPPAT3_PHYID007598 CID_129626611 crosatoside B crosatoside b CID_129626611 CHEBI:134473 OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 BMZAMCOQJLZXCY-QLDOSHOCSA-N C1CCC(CCCC2CCCCC2CC2CCCCC2)CC1 C1CCC(CCOC2OCCCC2OC2CCCCO2)CC1 c1ccc(CCOC2OCCCC2OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO IMPPAT3_PHYID007599 CID_44259193 [(2R,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate helichrysoside CID_44259193 O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26?,27?,30+/m1/s1 NBAZENYUDPJQIH-JUTLVVRMSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1 c/C=C/C(=O)OC;CO;cO[C@@H](C)OC;coc;cO;c=O IMPPAT3_PHYID007600 CID_101662426 13-cis-Crocin 13-cis-crocin CID_101662426 ZINC000255264295 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(\C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)/C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C\C=C\C=C\C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))/C)))))/C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9-,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 SEBIKDIMAPSUBY-FEZBIEGXSA-N CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCC(CCC2CCCCC2)C1 OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 CO;CO[C@@H](C)OC;CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H](C)OC)/C=C/C=C(\C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007601 CID_19499 2-Butenoic acid 2-butenoic acid CID_19499 CHEMBL3185203 CHEBI:17217 SCHEMBL22034 MolPort-004-288-308 CC=CC(=O)O CC=CC=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) LDHQCZJRKDOVOX-UHFFFAOYSA-N CC=CC(=O)O IMPPAT3_PHYID007602 CID_30181 2,2,6-Trimethylcyclohexane-1,4-dione 3,5,5-trimethyl-1,4-cyclohexadione|3,5,5-trimethylcyclohexa-1,4-dion-2-ene|3,5,5-trimethylcyclohexa-1,4-dione CID_30181 SCHEMBL1720186 MolPort-022-879-208 O=C1CC(C)C(=O)C(C1)(C)C O=CCCC)C=O)CC6)C)C InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 HVHHZSFNAYSPSA-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1CCC(=O)CC1 CC(=O)C IMPPAT3_PHYID007603 CID_37246 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl- 2-hydroxy-3,5,5-trimethylcyclohexa-1,4-dion-2-ene|3,5,5-trimethyl-2-hydroxy-2cyclohexene-1,4-dione|3,5,5-trimethyl-2-hydroxy-2-cyclohexen-1,4-dione|3,5,5-trimethyl-2-hydroxy-2-cyclohexen-1,4-dione|2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1,4-dione CID_37246 SCHEMBL3154825 O=C1CC(C)(C)C(=O)C(=C1O)C O=CCCC)C)C=O)C=C6O))C InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3 BSRFZJMVFOPNKR-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)CC1 CC1=C(O)C(=O)CCC1=O IMPPAT3_PHYID007604 CID_10368299 beta-D-glucosyl crocetin crocetin -di-(beta-d-glucosyl) ester|mono-beta-d-glucosyl ester of crocetin CID_10368299 CHEBI:62765 ZINC000087528079 SCHEMBL19513742 OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 ZVGODNZUEWDIPM-YXRLTKITSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007605 CID_101439411 Neocrocin A neocrocin CID_101439411 OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H56O24/c41-15-19-25(45)29(49)33(53)38(60-19)57-17-21-28(48)32(52)36(37(56)59-21)63-23(43)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(44)64-40-35(55)31(51)27(47)22(62-40)18-58-39-34(54)30(50)26(46)20(16-42)61-39/h1-14,19-22,25-42,45-56H,15-18H2/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37?,38-,39-,40+/m1/s1 ZAYITCVWWYYROQ-RGISSLMQSA-N CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCC(CCC2CCCCC2)CC1 OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1 O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;COC(O)C;COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H](C)OC IMPPAT3_PHYID007606 CID_10954333 4-Phenyl-5-methoxyfuran-2(5H)-one 2-butenoic-acid-lactone CID_10954333 COC1OC(=O)C=C1c1ccccc1 COCOC=O)C=C5cccccc6 InChI=1S/C11H10O3/c1-13-11-9(7-10(12)14-11)8-5-3-2-4-6-8/h2-7,11H,1H3 NIRNITKZYDOQDK-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C1 OC1CC(C2CCCCC2)CO1 O=C1C=C(c2ccccc2)CO1 cC1=CC(=O)OC1OC IMPPAT3_PHYID007607 CID_14379528 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid 3,8-dihydroxy-1-methylanthraquinone-2-carboxylic-acid CID_14379528 CHEMBL235387 CHEBI:174833 ZINC000013334444 SCHEMBL5142787 O=C1c2cccc(c2C(=O)c2c1cc(O)c(c2C)C(=O)O)O O=Ccccccc6C=O)cc%10ccO)cc6C))C=O)O)))))))))O InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22) MHABMANUFPZXEB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID007608 CID_25201359 (3S)-3-hydroxycyclocitral 4-hydroxy-2,6,6-trimethyl-cyclohex-1-ene-carboxaldehyde CID_25201359 CHEBI:53167 SCHEMBL10452597 O=CC1=C(C)C[C@H](CC1(C)C)O O=CC=CC)C[C@H]CC6C)C)))O InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 SWPMTVXRLXPNDP-MRVPVSSYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(C=O)C)C;CO IMPPAT3_PHYID007609 CID_5458952 alpha-Crocetin alpha-crocetin CID_5458952 ZINC000033913497 SCHEMBL13233174 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(\C(=O)O)/C C/C=C\C=C\C=C\C=C\C=C\C=O)O))/C)))))/C))))))/C=C/C=C\C=O)O))/C InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13-,18-14+ PANKHBYNKQNAHN-MWAMITIYSA-N C/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)C(=O)O IMPPAT3_PHYID007610 CID_566734 4-Hydroxy-3,5,5-trimethylcyclohex-2-enone 4-hydroxy-3,5,5-trimethylcyclohexan-1-on-2-ene CID_566734 CHEMBL463102 SCHEMBL6557553 O=C1C=C(C)C(C(C1)(C)C)O O=CC=CC)CCC6)C)C))O InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3 RLDREDRZMOWDOA-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID007611 CID_131751516 Mangicrocin mangicrocin CID_131751516 CHEBI:168926 OCC1OC(OC(=O)/C(=C\C=C\C(=C\C=C\C=C(\C=C/C=C(/OC(=O)CC2OC(C(C(C2O)O)O)c2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)\C)/C)\C)/C)C(C(C1O)O)O OCCOCOC=O)/C=C\C=C\C=C\C=C\C=C\C=C/C=C/OC=O)CCOCCCC6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)O))O)))))))))))))))))\C)))))/C))))))\C)))))/C))))CCC6O))O))O InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+ AGKNAOPKRCPHOJ-DFVWWCASSA-N CC(CCCCCCCCCCCCCCCC(C)CC1CCCC(C2CCC3CC4CCCCC4C(C)C3C2)C1)CC1CCCCC1 OC(CC1CCCC(C2CCC3OC4CCCCC4C(O)C3C2)O1)OCCCCCCCCCCCCCCC(O)OC1CCCCO1 O=C(C=CC=CC=CC=CC=CC=CC=COC(=O)CC1CCCC(c2ccc3oc4ccccc4c(=O)c3c2)O1)OC1CCCCO1 CO;COC(OC(=O)/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(\C)OC(C)=O)C;COC;cO;c=O;coc IMPPAT3_PHYID007612 CID_25244294 Dicrocin Crocetin-di (β-D-glucosyl) ester|crocetin-di (β-d-glucosyl) ester CID_25244294 CHEBI:62768 ZINC000085552244 8PF1UU481E OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))\C)))))\C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 QBZWPZHDUZGTLS-IIDMIUPYSA-N CC(CCCCCCCCCCCCCCC(C)CC1CCCCC1)CC1CCCCC1 OC(CCCCCCCCCCCCCCC(O)OC1CCCCO1)OC1CCCCO1 O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCCO1)OC1CCCCO1 CO;CC(/C=C/C=C(\C)C(=O)O[C@@H](C)OC)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](C)OC IMPPAT3_PHYID007613 CID_5901757 Dactylin dactylin|dactylin|Dactylin CID_5901757 OCC1OC(Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O OCCOCOcccccc6OC))))cocccO)ccc6c=O)c%10OCOCCO))CCC6O))O))O)))))))))O)))))))))))))CCC6O))O))O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3 VKVBSQRURLRCHO-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cOC(C)OC;cOC;coc;cO;c=O IMPPAT3_PHYID007614 CID_15715950 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde 2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one|2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one CID_15715950 CHEBI:169848 O=CC1=C(C)C(=O)C(=CC1(C)C)O O=CC=CC)C=O)C=CC6C)C)))O InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3 COUDKMJLVVETJL-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC1=C(C=O)CC=C(O)C1=O IMPPAT3_PHYID007615 CID_101297661 Croalbidine croalbidine CID_101297661 ZINC000238762275 O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O O[C@H]CN[C@@H][C@@H]5COC=O)[C@]C)O)[C@][C@H]C=O)O[C@@H]%11CC%14)))))CC)C)))C)O InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1 CYVCLVKKOTUWRC-GCKHXLQISA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 CO;CN(C)C;COC(=O)C IMPPAT3_PHYID007616 CID_179524 Croalbinecine croalbinecine CID_179524 OC[C@@H]1[C@@H](O)CN2[C@H]1[C@H](O)CC2 OC[C@@H][C@@H]O)CN[C@H]5[C@H]O)CC5 InChI=1S/C8H15NO3/c10-4-5-7(12)3-9-2-1-6(11)8(5)9/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1 HRBZHPMMNALVKR-OOJXKGFFSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID007617 CID_21125374 Trichodesmic acid trichodesmic acid|Trichodesmic acid CID_21125374 CC([C@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O)C CC[C@H]C=O)O[C@@][C@]5C)O))C)C=O)O))))))C InChI=1S/C10H16O5/c1-5(2)6-7(11)15-10(4,8(12)13)9(6,3)14/h5-6,14H,1-4H3,(H,12,13)/t6-,9+,10-/m0/s1 DJTDNGXDCPYMOP-QUNWWBBNSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C;CO;CC(=O)O IMPPAT3_PHYID007618 CID_5281720 Anacrotine anacrotine|crotalaburnine|crotalaburnine CID_5281720 CHEBI:2697 ZINC000004098635 MolPort-039-339-127 C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3 C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))[C@H]O)C5 InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1 NPYPUYCITBTPSF-TZCAYXSXSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007619 CID_182761 Assamicadine assamicadine CID_182761 OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C OCCCNC5C=CC5))COC=O)CC)CC)OC=O)C5C InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3 ZUGXHQOKJKNPFK-UHFFFAOYSA-N CC1CCC(C(C)CCC2CCC3CCCC32)C1 OC1CC(C(O)OCC2CCN3CCCC23)CO1 O=C1CC(C(=O)OCC2=CCN3CCCC23)CO1 CO;CN(C)C;CC=C(C)C;COC(C)=O;COC(=O)C IMPPAT3_PHYID007620 CID_102090418 Crobarbatine crobarbatine CID_102090418 O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@H]C%14)C))C)O InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1 GCZHGOLJMYRJHB-AGNJHWRGSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID007621 CID_91895478 Barbacarpan barbacarpan CID_91895478 MolPort-035-706-549 CC(=C)C1Oc2c(C1)c1O[C@@H]3[C@H](c1cc2)COc1c3ccc(c1)O CC=C)COccC5)cO[C@@H][C@H]c5cc9)))COcc6cccc6)O InChI=1S/C20H18O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-7,15,17,20-21H,1,8-9H2,2H3/t15-,17?,20-/m0/s1 MVIZRSMIUOYJNY-NUSPTKLCSA-N C1CCC2C(C1)CCC1C2CC2C3CCCC3CCC21 C1CCC2C(C1)OCC1C3CCC4OCCC4C3OC21 c1ccc2c(c1)OCC1c3ccc4c(c3OC21)CCO4 C=C(C)C;cOC;cO IMPPAT3_PHYID007622 CID_6451349 Pterocarpan pterocarpan|pterocarpans CID_6451349 CHEBI:73033 SCHEMBL1411892 c1ccc2c(c1)C1Oc3c(C1CO2)cccc3 cccccc6)COccC5CO9)))cccc6 InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2 LZEPVVDVBJUKSG-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC IMPPAT3_PHYID007623 CID_1549035 (1S,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione usaramine|Usaramine CID_1549035 C/C=C/1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3 C/C=C\C[C@H]C)[C@@]O)CO))C=O)OCC=CCN[C@@H]5[C@@H]OC\%15=O)))CC5 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m0/s1 BCJMNZRQJAVDLD-RYPQGOORSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007624 CID_21155970 (1R,16R)-4-ethyl-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione crotalarine|croburhine CID_21155970 CCC1(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O CCCC)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CC%14C)O))C)O InChI=1S/C18H27NO6/c1-5-16(2)14(20)25-12-7-9-19-8-6-11(13(12)19)10-24-15(21)17(3,22)18(16,4)23/h6,12-13,22-23H,5,7-10H2,1-4H3/t12-,13-,16?,17?,18?/m1/s1 UWVWNXIKNRJZDC-LCWMUUEESA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID007625 CID_160477 Elliptone elliptone|elliptone|Elliptone CID_160477 CHEMBL451210 20WIT13R59 COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1ccoc1cc2 COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cccoc5cc9 InChI=1S/C20H16O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-18H,9H2,1-2H3/t17-,18+/m1/s1 KPSZGBRARBOMHQ-MSOLQXFVSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3occc3c2OC2COc3ccccc3C12 cOC;cC(=O)C;coc IMPPAT3_PHYID007626 CID_6758 Rotenone rotenone|Rotenone CID_6758 CHEMBL429023 CHEBI:28201 ZINC000003860715 03L9OT429T SCHEMBL42253 MolPort-002-507-351 COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 JUVIOZPCNVVQFO-HBGVWJBISA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;cC(=O)C;C=C(C)C IMPPAT3_PHYID007627 CID_442824 Sumatrol sumatrol|Sumatrol CID_442824 CHEMBL518045 CHEBI:9358 ZINC000003979083 69G1LPQ7X0 SCHEMBL4739987 COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C[C@@H](Oc2cc1O)C(=C)C COcccOC[C@@H][C@H]c6cc%10OC)))))C=O)ccO6)cC[C@@H]Oc5cc9O)))))C=C)C InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 ZPEHYKMRUBEPSQ-XMCHAPAWSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;cC(=O)C;cO;C=C(C)C IMPPAT3_PHYID007628 CID_442826 alpha-Toxicarol toxicarol|Toxicarol|alpha-toxicarol CID_442826 CHEMBL508992 CHEBI:9643 ZINC000001684799 SCHEMBL4742046 COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C COcccOC[C@@H][C@H]c6cc%10OC)))))C=O)ccO6)cC=CCOc6cc%10O)))))C)C InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1 JLTNCZQNGBLBGO-MOPGFXCFSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 cOC;cC(=O)C;cC=CC;cO IMPPAT3_PHYID007629 CID_169196 Crosemperine crosemperine CID_169196 CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C CC[C@H]C=O)O[C@@H]CC[N@+][C@]5O)C=CC5))COC=O)[C@][C@H]%14C))C)O)))))))C))))))))C InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1 LCOIDUGPENFNRP-DMYWNUKNSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23 COC(=O)C;CC1=CC[N@@+](C)(C)[C@@]1(O)C;CO IMPPAT3_PHYID007630 CID_73413 Fulvine crispatine CID_73413 R3MQ366VXD O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@@H]1C)(C)O)C O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@H][C@][C@@H]%14C))C)O))C InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10-,12-,13-,16+/m1/s1 PSUFRPOAICRSTC-RYQNPAGMSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007631 CID_15558975 Cropodine cropodine CID_15558975 O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)(C)O O=COCCCNC5CCC5))COC=O)CCC%14C))C)O))C)O InChI=1S/C16H25NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h9-12,20-21H,4-8H2,1-3H3 IDBGJRAMJYRSKU-UHFFFAOYSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 COC(=O)C;CN(C)C;CO IMPPAT3_PHYID007632 CID_6442991 (e)-1-(8-Hydroxy-2,2-dimethylchroman-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one crotmadine CID_6442991 ZINC000005762352 SCHEMBL15620335 Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1CCC(O2)(C)C)O Occcccc6))/C=C/C=O)cccccc6CCCO6)C)C))))))O InChI=1S/C20H20O4/c1-20(2)12-11-16-15(8-10-18(23)19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+ IHXFKGYLEMDOHV-WEVVVXLNSA-N CC(CCC1CCCCC1)C1CCCC2CCCCC21 OC(CCC1CCCCC1)C1CCCC2OCCCC21 O=C(C=Cc1ccccc1)c1cccc2c1CCCO2 cO;c/C=C/C(c)=O;cOC IMPPAT3_PHYID007633 CID_185186 3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol crotmarine CID_185186 CC(=C)C1Oc2c(C1)cc(c(c2)O)C1COc2c(C1)ccc(c2)O CC=C)COccC5)cccc6)O))CCOccC6)cccc6)O InChI=1S/C20H20O4/c1-11(2)18-7-13-6-16(17(22)9-20(13)24-18)14-5-12-3-4-15(21)8-19(12)23-10-14/h3-4,6,8-9,14,18,21-22H,1,5,7,10H2,2H3 QSBNBPUPUBDYQE-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 C1CCC2OCC(C3CCC4OCCC4C3)CC2C1 c1ccc2c(c1)CC(c1ccc3c(c1)CCO3)CO2 C=C(C)C;cOC;cO IMPPAT3_PHYID007634 CID_91884812 Dihydroalpinumisoflavone dihydroalpinumisoflavone CID_91884812 ZINC000013311953 MolPort-035-705-997 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(CC1)(C)C Occcccc6))ccoccc6=O))cO)ccc6)OCCC6))C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3 BNPMTCOAGXAAIT-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCCO3 cO;coc;c=O;cOC IMPPAT3_PHYID007635 CID_442726 Isocromadurine isocromadurine|fulvine CID_442726 CHEBI:5187 8FS62J40NX MolPort-046-153-837 O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@H][C@][C@H]%14C))C)O))C InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1 PSUFRPOAICRSTC-ZLGRWFNRSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007636 CID_134715000 Isocrocandine Isocrocandine CID_134715000 O=C1O[C@@H]2CCN3[C@@H]2[C@@H](CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C O=CO[C@@H]CCN[C@@H]5[C@@H]CC5))COC=O)[C@H][C@][C@H]%14C))C)O))C InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,16+/m1/s1 HUXORIJETCKEAL-LBHFADQZSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 COC(=O)C;CN(C)C;CO IMPPAT3_PHYID007637 CID_156034 5-Hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione crocandine CID_156034 O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C O=COCCCNC5CCC5))COC=O)CCC%14C))C)O))C InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3 HUXORIJETCKEAL-UHFFFAOYSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 COC(=O)C;CN(C)C;CO IMPPAT3_PHYID007638 CID_91753270 Grahamine grahamine|Grahamine CID_91753270 CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C CCCC=O)OCC)CC)C=O)OCCCNC5C=CC5))COC=O)C%14C)O)))))))))))))))))C InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3 BGODDTSFBHJRGK-UHFFFAOYSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(C)=O;COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007639 CID_197173 Monocrotaline N-oxide monocrotaline n-oxide|monocrotaline-n-oxide|Monocrotaline N-oxide CID_197173 CHEMBL1992623 O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-] O=COCCC[N+]C5C=CC5))COC=O)CCC%14C))C)O))C)O)))))))[O-] InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3 LHVAZUAALQTANZ-UHFFFAOYSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23 COC(=O)C;C[N+]([O-])(C)C;CC=C(C)C;CO IMPPAT3_PHYID007640 CID_394146 Crotanecine crotanecine CID_394146 CHEBI:3925 MolPort-046-153-863 OCC1=CCN2[C@H]1[C@H](O)[C@@H](C2)O OCC=CCN[C@H]5[C@H]O)[C@@H]C5)O InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1 VMWCRDCGNVMCGJ-BWZBUEFSSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID007641 CID_132472705 Junceine Junceine|junceine CID_132472705 Molport-051-989-738 OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@@]1(C)O)C(C)C)CC3 OC[C@]O)C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@H][C@@]%14C)O))CC)C)))))CC5 InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 AAVMGRPGPSSZBQ-FOOXYVKASA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007642 CID_5281744 Riddelliine riddeline|riddelliine|riddelline CID_5281744 CHEBI:63924 81YO8GX9J8 SCHEMBL20771236 MolPort-044-754-048 C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C/CC=C)[C@]O)CO))C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5 InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 SVCNNZDUGWLODJ-RAYFHMIRSA-N CC1CCC2CCC3CCC(CC(C)C(C)CC(C)C1)C23 CC1CC(O)OCC2CCN3CCC(OC(O)C(C)C1)C23 C=C1CC(=C)C(=O)OC2CCN3CC=C(COC(=O)C1)C23 C/C=C(/C)C(=O)OC;C=C(C)C;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007643 CID_5280906 Senecionine senecionine|Senecionine|senecionin CID_5280906 CHEMBL362153 CHEBI:9107 ZINC000095851257 BO6N1U5YG6 SCHEMBL896098 MolPort-003-927-243 C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 HKODIGSRFALUTA-JTLQZVBZSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007644 CID_5281750 Seneciphylline seneciophylline|seneciphylline|Seneciphylline|jacodine CID_5281750 CHEMBL523911 CHEBI:9108 ZINC000095627757 0ZYZ9L5454 SCHEMBL177867 MolPort-004-955-368 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C/CC=C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 FCEVNJIUIMLVML-QPSVUOIXSA-N CC1CCC2CCC3CCC(CC(C)C(C)CC(C)C1)C23 CC1CC(O)OCC2CCN3CCC(OC(O)C(C)C1)C23 C=C1CC(=C)C(=O)OC2CCN3CC=C(COC(=O)C1)C23 C/C=C(/C)C(=O)OC;C=C(C)C;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007645 CID_119040 Trichodesmine trichodesmine|Trichodesmine CID_119040 CHEMBL1573073 ZINC000057268646 MolPort-002-507-203 CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C CC[C@H]C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@]%14C)O))C)O))))))))))))))C InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 SOODLZHDDSGRKL-FOOXYVKASA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007646 CID_21932507 Tridecanoate tridecanoate CID_21932507 CHEBI:125832 CCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCC=O)[O-] InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 SZHOJFHSIKHZHA-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID007647 CAS_548-90-3 Trichodesmin trichodesmin Clc1ccc(cc1)c1ccc(c(c1)Cl)O Clcccccc6))cccccc6)Cl))O InChI=1S/C12H8Cl2O/c13-10-4-1-8(2-5-10)9-3-6-12(15)11(14)7-9/h1-7,15H UHKLHHYQCUBQDI-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cCl;cO IMPPAT3_PHYID007648 CID_12315393 Scillarenin scillarenin|Scillarenin|cardiogenin CID_12315393 CHEBI:38248 ZINC000005350962 XIA96RSL6E SCHEMBL310193 O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1 OVUOVMIMOCJILI-KFZANIOBSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCCC=C4CCC23)co1 CO;CC(=CC)C;c=O;coc IMPPAT3_PHYID007649 CID_5459074 Madurensine madurensine|Madurensine CID_5459074 C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23 C/C=C\C[C@@H]C)[C@@]C)O)C=O)OCC=CCNC[C@@H]OC\%15=O)))[C@@H]O)C85 InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(25-16(11)21)15(20)14(12)19/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4+/t10-,13-,14?,15-,18-/m1/s1 QBXXZMDYXQHARQ-VREGACOESA-N CC1CCCC(C)C(C)CC2CC3CCC(CC1)C3C2 CC1CCCC(O)OCC2CCN3CC(CC23)OC1O C=C1CCCC(=O)OCC2=CCN3CC(CC23)OC1=O C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007650 CID_101286272 Cromadurine cromadurine CID_101286272 ZR52L18393 O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)(C)O)C O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)CCC%14C))C)O))C InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9?,10?,12-,13-,16?/m1/s1 PSUFRPOAICRSTC-ICJZLJJZSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID007651 CID_5489401 Crotalarin crotalarin CID_5489401 Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2CCC(O1)(C)C Occcccc6))ccoccc6=O))cO)ccc6CCCO6)C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3 XIQJWMALSPXBMN-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCCC3 cO;coc;c=O;cOC IMPPAT3_PHYID007652 CID_5491742 Crotarin crotarin CID_5491742 CC(=C)C1Oc2c(C1)c(O)ccc2c1coc2c(c1=O)c(O)cc(c2)O CC=C)COccC5)cO)ccc6ccoccc6=O))cO)ccc6)O InChI=1S/C20H16O6/c1-9(2)16-7-12-14(22)4-3-11(20(12)26-16)13-8-25-17-6-10(21)5-15(23)18(17)19(13)24/h3-6,8,16,21-23H,1,7H2,2H3 YAWLWHBWDHQRRT-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC2CCCC21 OC1C2CCCCC2OCC1C1CCCC2CCOC21 O=c1c(-c2cccc3c2OCC3)coc2ccccc12 C=C(C)C;cOC;cO;coc;c=O IMPPAT3_PHYID007653 CID_15559671 1-Methylhexahydro-1H-pyrrolizine 1-methylpyrrolizidine CID_15559671 CHEMBL2448854 SCHEMBL2618397 CC1CCN2C1CCC2 CCCCNC5CCC5 InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3 BFHBAQJJQJPDGF-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CN(C)C IMPPAT3_PHYID007654 CID_5380876 Senecionine N-oxide senecionine n-oxide CID_5380876 CHEMBL471683 CHEBI:52070 ZINC000004963259 MolPort-046-153-831 C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CC[N+][C@H]5[C@H]OC/%15=O)))CC5))))[O-] InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 PLGBHVNNYDZWGZ-GPUZEBNTSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CC[NH+]3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;C[N+]([O-])(C)C IMPPAT3_PHYID007655 CID_3990672 1-Methylenepyrrolizidine 1-methylenepyrrolizidine CID_3990672 C=C1CCN2C1CCC2 C=CCCNC5CCC5 InChI=1S/C8H13N/c1-7-4-6-9-5-2-3-8(7)9/h8H,1-6H2 SVJAUSAOZOLUJQ-UHFFFAOYSA-N CC1CCC2CCCC12 CC1CCN2CCCC12 C=C1CCN2CCCC12 C=C(C)C;CN(C)C IMPPAT3_PHYID007656 CID_156169 Crotananine crotananine CID_156169 MolPort-046-153-838 CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O CCC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCC%15C))C))O InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1 GFXWTYYPYYHXDK-GLDVEYQJSA-N CC1CCCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID007657 CID_101289784 Crotastriatine crotastriatine CID_101289784 C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C\C[C@@H]C)[C@@H]OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC\%15=O)))CC5 InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1 POAACKCBTJLFMK-GFXIYLJVSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007658 CID_5281756 Usaramine mucronatine|Mucronatine CID_5281756 CHEMBL520570 CHEBI:9912 ZINC000084811000 SCHEMBL19579599 C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C\C[C@@H]C)[C@]O)CO))C=O)OCC=CCN[C@H]5[C@H]OC\%15=O)))CC5 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 BCJMNZRQJAVDLD-FXGRWVCYSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007659 CID_91750128 Mucronatinine mucronatinine|Mucronatinine CID_91750128 C/C=C\1/C[C@@H](C)[C@](O)(CC)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3 C/C=C/C[C@@H]C)[C@]O)CC))C=O)OCC=CCNC5[C@H]OC/%15=O)))CC5 InChI=1S/C19H27NO5/c1-4-13-10-12(3)19(23,5-2)18(22)24-11-14-6-8-20-9-7-15(16(14)20)25-17(13)21/h4,6,12,15-16,23H,5,7-11H2,1-3H3/b13-4-/t12-,15-,16?,19-/m1/s1 FPRDBFWVOJWDMI-RRPBREJRSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID007660 CAS_21009-05-2 Nilgirine Nilgirine C/C=C/1\CC(C)C(O)C(=O)OCC2=C3C(OC1=O)CCN3CC2 C/C=C\CCC)CO)C=O)OCC=CCOC\%12=O)))CCN5CC8 InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+ CRDPLWCMWMJVFE-QDEBKDIKSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=C3C(CCN3CC2)OC1=O C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC1=C(C)N(C)CC1 IMPPAT3_PHYID007661 CID_14374725 Chrysoeriol 7-rutinoside chrysoeriol-7-rutinoside|chrysoeriol-7-rutinoside|chrysoeriol 7-rutinoside CID_14374725 CHEBI:176222 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O COcccccc6O))))ccc=O)cco6)cccc6O)))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3 FVWCQCCVDNGNPX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;cO;c=O;coc;cOC(C)OC;COC(C)OC IMPPAT3_PHYID007662 CID_44257763 Vitexin 4'-O-xyloside vitexin-4'-o-xyloside CID_44257763 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1OC[C@H](C(C1O)O)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O[C@@H]OC[C@H]CC6O))O))O))))))))))))))O InChI=1S/C26H28O14/c27-7-16-20(33)21(34)22(35)25(40-16)18-12(29)5-11(28)17-13(30)6-15(39-24(17)18)9-1-3-10(4-2-9)38-26-23(36)19(32)14(31)8-37-26/h1-6,14,16,19-23,25-29,31-36H,7-8H2/t14-,16?,19?,20-,21+,22?,23?,25+,26+/m1/s1 QOHHHKYTTMTIHI-WARREWJZSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cO[C@@H](C)OC IMPPAT3_PHYID007663 CID_42607919 Naringenin 4'-O-alpha-L-rhamnopyranoside naringenin-4'-o-alpha-l-rhamnopyranoside CID_42607919 Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9?,15-,18-,19?,20-,21-/m0/s1 SMIANZMWOZURTO-UMUGIMIDSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 cO;cOC;cC(=O)C;cO[C@@H](C)OC;CO IMPPAT3_PHYID007664 CID_42607840 Crotaramosmin crotaramosmin CID_42607840 CC(=CCc1ccc2c(c1O)C(=O)CC(O2)c1ccc(cc1)O)C CC=CCcccccc6O))C=O)CCO6)cccccc6))O)))))))))))))))C InChI=1S/C20H20O4/c1-12(2)3-4-14-7-10-17-19(20(14)23)16(22)11-18(24-17)13-5-8-15(21)9-6-13/h3,5-10,18,21,23H,4,11H2,1-2H3 DTZBWBKUXVNGMX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID007665 CID_42607546 3'-Prenyl-2,4,5,2',4'-pentahydroxychalcone ramosismin CID_42607546 ZINC000014648149 CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(O)c(cc1O)O)C CC=CCccO)cccc6O))C=O)/C=C/cccO)ccc6O)))O)))))))))))))))C InChI=1S/C20H20O6/c1-11(2)3-5-13-16(22)8-6-14(20(13)26)15(21)7-4-12-9-18(24)19(25)10-17(12)23/h3-4,6-10,22-26H,5H2,1-2H3/b7-4+ GMUQYFZXKQJSME-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID007666 CID_5352005 Retusin retusin|retusine|Retusine CID_5352005 CHEMBL77966 CHEBI:144861 ZINC000005733766 M8591903SD SCHEMBL1421755 MolPort-005-945-338 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC COcccO)ccc6)occc6=O))OC)))cccccc6)OC)))OC InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 HHGPYJLEJGNWJA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID007667 CID_44257743 Vitexin 4'-O-galactoside vitexin-4'-o-galactoside CID_44257743 OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(c(cc3O)O)[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)C(C([C@H]1O)O)O OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]CO))[C@H]CC6O))O))O))))))))))))))))CC[C@H]6O))O))O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(41-15)18-12(31)5-11(30)17-13(32)6-14(40-25(17)18)9-1-3-10(4-2-9)39-27-24(38)22(36)20(34)16(8-29)42-27/h1-6,15-16,19-24,26-31,33-38H,7-8H2/t15-,16?,19+,20-,21?,22?,23?,24?,26-,27+/m0/s1 CQJPSSJEHVNDFL-QIPUSLQTSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 CO;cO[C@@H](C)OC;c=O;coc;cO;COC IMPPAT3_PHYID007668 CID_165551 Retusamine retusamine CID_165551 CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C CCCC=O)OCCC[N+]C5O)C=CC5))COC=O)CC%14C))OC%15=O)))C)))))))C InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1 ZNDNHSZHGPQSBN-UHFFFAOYSA-N CC1CCC2CCC3CCC(CC(C)C4CC1CC4C)C23 OC1OCC2CCN3CCC(OC(O)C4CC1OC4O)C23 O=C1OCC2=CC[NH+]3CCC(OC(=O)C4CC1OC4=O)C23 COC(=O)C;CC1=CC[N+](C)(C)C1(O)C IMPPAT3_PHYID007669 CID_3038509 (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol isatinecine CID_3038509 OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-].OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-] OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-].OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-] InChI=1S/2C8H13NO3/c2*10-5-6-1-3-9(12)4-2-7(11)8(6)9/h2*1,7-8,10-11H,2-5H2/t2*7-,8-,9+/m11/s1 HQCZBENCWMGBQS-DJBHWWRKSA-N CO;CC=C(C)C;C[N@@+]([O-])(C)C IMPPAT3_PHYID007670 CID_441564 Indican (plant indican) indican|indican (indoxyl beta-d glucoside)|indican (indoxyl-beta-d-glucoside)|indoxyl (indican) CID_441564 CHEMBL2063300 CHEBI:16700 ZINC000004097614 N187WK1Y1J SCHEMBL15756 MolPort-016-581-186 OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occ[nH]cc5cccc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 XVARCVCWNFACQC-RKQHYHRCSA-N C1CCC(CC2CCC3CCCCC32)CC1 C1CCC(OC2CNC3CCCCC32)OC1 c1ccc2c(OC3CCCCO3)c[nH]c2c1 CO;cO[C@@H](C)OC;c[nH]c IMPPAT3_PHYID007671 CID_4149208 Dodecanoate laurate CID_4149208 CHEBI:18262 CCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCC=O)[O-] InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 POULHZVOKOAJMA-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID007672 CID_21573658 Crotaleschenine crotaleschenine CID_21573658 ZINC000169648991 MolPort-046-153-839 O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@H][C@H]%14C))C))C)O InChI=1S/C16H23NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16-/m1/s1 QPNKYNYIKKVVQB-RCJVZNENSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007673 CID_22998818 2-Amino-5-hydroxyhexanoic acid 2-amino-5-hydroxyhexanoic acid CID_22998818 SCHEMBL1512920 CC(CCC(C(=O)O)N)O CCCCCC=O)O))N))))O InChI=1S/C6H13NO3/c1-4(8)2-3-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10) CQUIPUAMBATVOP-UHFFFAOYSA-N CC(=O)O;CN;CO IMPPAT3_PHYID007674 CID_91753264 Supinidine methyl ether supinidine methyl ether CID_91753264 ZINC000014718736 COCC1=CCN2[C@H]1CCC2 COCC=CCN[C@H]5CCC5 InChI=1S/C9H15NO/c1-11-7-8-4-6-10-5-2-3-9(8)10/h4,9H,2-3,5-7H2,1H3/t9-/m0/s1 GINGABFMWWPYLM-VIFPVBQESA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;CC=C(C)C;CN(C)C IMPPAT3_PHYID007675 CID_164663 Supinidine supinidine|Supinidine CID_164663 CHEBI:9360 SCHEMBL19317459 OCC1=CCN2[C@H]1CCC2 OCC=CCN[C@H]5CCC5 InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1 XMJAZPFSQQKHEG-QMMMGPOBSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID007676 CID_11176827 4,2',4'-Trihydroxy-3',5'-diprenylchalcone medicagenin CID_11176827 CHEMBL403930 ZINC000028975476 CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(c(c1O)CC=C(C)C)O)C CC=CCcccC=O)/C=C/cccccc6))O))))))))ccc6O))CC=CC)C)))))O)))))))C InChI=1S/C25H28O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-9,11-12,14-15,26,28-29H,10,13H2,1-4H3/b14-9+ RWWHVUOFLZULHS-NTEUORMPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;c/C=C/C(c)=O;cO IMPPAT3_PHYID007677 CID_156170 Cronaburmine cronaburmine CID_156170 O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C O=COCCCNC5C=CC5))COC=O)CCC%14C))C))CO)C InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3 PDQYTWFUGHCZNA-UHFFFAOYSA-N CC1CCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 COC(=O)C;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID007678 CID_44258931 Lepidoside lepidoside|Lepidoside|lepidoside(3-d-xylosyl-7-α-rhamnosyl kaempferol) CID_44258931 Oc1ccc(cc1)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC[C@H](C(C1O)O)O)O Occcccc6))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OC[C@H]CC6O))O))O)))))))))O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9?,14-,17+,18?,20+,21?,22?,25+,26+/m1/s1 DQBVFTJNUYZVQL-WIOJAONRSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cO;CO;coc;cO[C@@H](C)OC;c=O IMPPAT3_PHYID007679 CID_6442572 (1R,4E,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione crotaverrine|crotaverrine|crotaverrine CID_6442572 C/C=C/1\C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C C/C=C\C[C@@H]C)[C@]C)O)C=O)OCC=CCNCC[C@@H]OC\%16=O)))C8=O)))))C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m1/s1 HPDHKHMHQGCNPE-AGYIUGPWSA-N CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C CC1CCCC(O)OCC2CCNCCC(OC1O)C2O C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C(=O)C;CN(C)C IMPPAT3_PHYID007680 CID_6440207 Ligularidine o-acetylcrotaverrine CID_6440207 C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C C/C=C\C[C@@H]C)[C@]C)OC=O)C)))C=O)OCC=CCNCC[C@@H]OC\%16=O)))C8=O)))))C InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1 ZOIAVVNLMDKOIV-BPYQQJMWSA-N CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C CC1CCCC(O)OCC2CCNCCC(OC1O)C2O C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O C/C=C(\C)C(=O)OC;CC(=O)OC;COC(=O)C;CC=C(C)C(=O)C;CN(C)C IMPPAT3_PHYID007681 CID_12442918 Sparsiflorine sparsiflorine|Sparsiflorine CID_12442918 53EWB5GJ52 COc1cc2CCN[C@@H]3c2c(-c2cc(O)ccc2C3)c1O COcccCCN[C@@H]c6c-cccO)ccc6C%10)))))))c%10O InChI=1S/C17H17NO3/c1-21-14-7-10-4-5-18-13-6-9-2-3-11(19)8-12(9)16(15(10)13)17(14)20/h2-3,7-8,13,18-20H,4-6H2,1H3/t13-/m0/s1 LTCVKUADFIKXMF-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID007682 CID_793841 (-)-Pronuciferine n,o-dimethylcrotsparine CID_793841 ZINC000019884529 RPT0IU7P8P COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@@H]3N(CC2)C COccOC))cccc6CC=CC=O)C=C6)))))C[C@@H]5NCC9))C InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m0/s1 WUYQEGNOQLRQAQ-AWEZNQCLSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(C=C1)CC1NCCc3cccc2c31 cOC;O=C1C=CCC=C1;CN(C)C IMPPAT3_PHYID007683 CID_91741938 5(S),9(S),10(S)-15,16-Epoxycleroda-3,8,13(16),14-tetraene-19,18:20,12(S)-diolactone (swassin) plaunolide|Plaunolide|Swassin CID_91741938 ZINC000015155119 O=C1OC[C@@]23C1=CCC[C@@H]3[C@]1(C(=C)CC2)C[C@H](OC1=O)c1cocc1 O=COC[C@]C5=CCC[C@@H]6[C@]C=C)CC%10)))C[C@H]OC5=O)))ccocc5 InChI=1S/C20H20O5/c1-12-5-7-19-11-24-17(21)14(19)3-2-4-16(19)20(12)9-15(25-18(20)22)13-6-8-23-10-13/h3,6,8,10,15-16H,1-2,4-5,7,9,11H2/t15-,16-,19+,20+/m0/s1 WQEZWMOABWIAIU-XAMWDVODSA-N CC1CCC23CCC(C)C4(CC(C5CCCC5)CC4C)C2CCCC13 CC1CCC23COC(O)C2CCCC3C12CC(C1CCOC1)OC2O C=C1CCC23COC(=O)C2=CCCC3C12CC(c1ccoc1)OC2=O CC=C1CCOC1=O;C=C(C)C;COC(=O)C;coc IMPPAT3_PHYID007684 CID_129630222 12-Octadecadienoic acid 12-octadecadienoic acid CID_129630222 CCCCC/C=C/CCCCCC/C=C/CCC(=O)O CCCCC/C=C/CCCCCC/C=C/CCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,14-15H,2-5,8-13,16-17H2,1H3,(H,19,20)/b7-6+,15-14+ WAYIYZIBVLSLDS-HHFIESAYSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID007685 CID_101982263 Crotocaudin crotocaudin CID_101982263 O=C1O[C@H]2C3=C1CCC[C@H]3[C@]1([C@H](C2)C)C=C(OC1=O)c1cocc1 O=CO[C@H]C=C5CCC[C@H]6[C@][C@H]C%10)C))C=COC5=O)))ccocc5 InChI=1S/C19H18O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,8-10,13-14H,2-4,7H2,1H3/t10-,13+,14+,19+/m0/s1 JBOYPUMMVUARRA-SOANZDDASA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(C=C(c4ccoc4)OC3=O)C3CCCC1=C23 CC1=C(C)COC1=O;cC1=CCC(=O)O1;coc IMPPAT3_PHYID007686 CID_101288401 Isocrotocaudin isocrotocaudin|Isocrotocaudin CID_101288401 O=C1O[C@@H]2C3=C1CCC[C@@H]3[C@]1([C@H](C2)C)C=C(OC1=O)c1cocc1 O=CO[C@@H]C=C5CCC[C@@H]6[C@][C@H]C%10)C))C=COC5=O)))ccocc5 InChI=1S/C19H18O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,8-10,13-14H,2-4,7H2,1H3/t10-,13-,14-,19+/m0/s1 JBOYPUMMVUARRA-RWDUKZEUSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(C=C(c4ccoc4)OC3=O)C3CCCC1=C23 CC1=C(C)COC1=O;cC1=CCC(=O)O1;coc IMPPAT3_PHYID007687 CID_185749 Teucvidin teucvidin|Teucvidin CID_185749 ZINC000006031406 MolPort-042-675-196 O=C1O[C@H]2C3=C1CCC[C@H]3[C@]1([C@@H](C2)C)C[C@H](OC1=O)c1cocc1 O=CO[C@H]C=C5CCC[C@H]6[C@][C@@H]C%10)C))C[C@H]OC5=O)))ccocc5 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13-,14-,15+,19-/m1/s1 XJRMFKRYVTYFPN-BUQKYKDUSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CC1=C(C)COC1=O;COC(=O)C;coc IMPPAT3_PHYID007688 CID_101289822 Oblongifoliol oblongifoliol|Oblongifoliol|ent-isopimara-7, 15-diene-3-β-19-diol(oblongifoliol)|ent-isopimara-7, 15-diene-3-β-19-diol(oblongifoliol) CID_101289822 C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H]([C@@]3(C)CO)O)C1 C=C[C@@]C)CC[C@@H]C=CC[C@H][C@@]6C)CC[C@H][C@@]6C)CO)))O))))))))C6 InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16+,17-,18+,19+,20+/m1/s1 NFUDIHFRVVFXHZ-XUFBONQXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID007689 CID_161616 Acetyl aleuritolic acid acetylaleuritolic acid|3-acetoxyolean-14(15)-ene-28-oic acid (acetyl aleuritolic acid)|3-acetoxyolean-14(15)-ene-28-oic acid (acetyl aleuritolic acid)|acetyl aleuritolic acid CID_161616 CHEMBL439422 CHEBI:70418 ZINC000029042310 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))C)))))C)))))C InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1 UROPGAQBZGIPQC-VUHMTIHWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CC(=O)O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID007690 CID_101324732 Oblongifolic acid oblongifolic acid|Oblongifolic acid CID_101324732 ZINC000001697088 C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1 C=C[C@]C)CC[C@@H]C=CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))C6 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20-/m1/s1 MXYATHGRPJZBNA-LWASTNQWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID007691 CID_15559629 (-)-Hardwickic Acid (-) hardwickic acid|Hardwickiic acid,(-)-|(-)-hardwickic acid CID_15559629 CHEMBL461615 ZINC000028536305 MolPort-001-742-415 OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C OC=O)C=CCC[C@H][C@@]6C)CC[C@H][C@]6C)CCcccoc5))))))))C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1 HHWOKJDCJVESIF-JBCDFXQESA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2CC1 CC=C(C(=O)O)C;coc IMPPAT3_PHYID007692 CID_433179 Plaunol A plaunol a|Plaunol A CID_433179 O=C1OC2C34C1=CCCC4C1(C(=C)C2)C(OC3O)OC(C1)c1cocc1 O=COCCC5=CCCC6CC=C)C%10))COC%10O)))OCC5)ccocc5 InChI=1S/C20H20O6/c1-10-7-15-20-12(16(21)25-15)3-2-4-14(20)19(10)8-13(11-5-6-23-9-11)24-18(19)26-17(20)22/h3,5-6,9,13-15,17-18,22H,1-2,4,7-8H2 UESBLSHYDVKRSY-UHFFFAOYSA-N CC1CC2CC(C)C34CC(C5CCCC5)CC3CCC23C1CCCC43 CC1CC2OC(O)C3CCCC4C15CC(C1CCOC1)OC5OCC234 C=C1CC2OC(=O)C3=CCCC4C32COC2OC(c3ccoc3)CC124 CC=C1CCOC1=O;C=C(C)C;COC(C)OC(O)C;coc IMPPAT3_PHYID007693 CID_442074 Plaunol B plaunol b|Plaunol B CID_442074 CHEBI:8265 OC[C@]12[C@@H]3OC(=O)C1=CCC[C@@H]2[C@]1(C(=C)C3)C[C@H](OC1=O)c1cocc1 OC[C@][C@@H]OC=O)C5=CCC[C@@H]9[C@]C=C)C%11))C[C@H]OC5=O)))ccocc5 InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 GQRWYOWPTLFVDK-AFJOWOCMSA-N CC1CC2CC(C)C3(CC(C4CCCC4)CC3C)C3CCCC1C23 CC1CC2OC(O)C3CCCC(C23)C12CC(C1CCOC1)OC2O C=C1CC2OC(=O)C3=CCCC(C32)C12CC(c1ccoc1)OC2=O CO;CC=C1CCOC1=O;C=C(C)C;COC(=O)C;coc IMPPAT3_PHYID007694 CID_5320635 Plaunol C plaunol c|Plaunol C CID_5320635 ZINC000033833345 OC[C@]12[C@@H]3OC(=O)C1=C[C@H](C[C@@H]2[C@]1(C(=C)C3)C[C@H](OC1=O)c1cocc1)O OC[C@][C@@H]OC=O)C5=C[C@H]C[C@@H]9[C@]C=C)C%11))C[C@H]OC5=O)))ccocc5))))))))))O InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2/t12-,14+,15-,16-,19-,20+/m1/s1 ZAZROHOZFKJEQC-SMNGBEQOSA-N CC1CC2CC(C)C3(CC(C4CCCC4)CC3C)C3CCCC1C23 CC1CC2OC(O)C3CCCC(C23)C12CC(C1CCOC1)OC2O C=C1CC2OC(=O)C3=CCCC(C32)C12CC(c1ccoc1)OC2=O CO;CC=C1CCOC1=O;C=C(C)C;COC(=O)C;coc IMPPAT3_PHYID007695 CID_5462427 Plaunol D plaunol d|Plaunol D CID_5462427 CHEBI:8266 ZINC000004097936 O[C@@H]1C=C2C(=O)O[C@H]3[C@@]42[C@H](C1)[C@](C[C@@H](c1cocc1)O)([C@H](OC4)O)C(=C)C3 O[C@@H]C=CC=O)O[C@H][C@]5[C@H]C9)[C@]C[C@@H]ccocc5)))))O)))[C@H]OC6))O))C=C)C6 InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1 PNFZVLPHKKVBRI-NZMLQMEOSA-N CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34 CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234 C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324 CO;CC=C1CCOC1=O;coc;CO[C@H](O)C;C=C(C)C IMPPAT3_PHYID007696 CID_177429744 Plaunol e plaunol e|plaunol e|plaunol e CID_177429744 CC(=O)O[C@H](c1cocc1)CC12[C@H](O)OC[C@]34C2C[C@H](O)C=C4C(=O)O[C@@H]3CC1=C CC=O)O[C@H]ccocc5)))))CC[C@H]O)OC[C@@]C6C[C@H]O)C=C6C=O)O[C@@H]9CC%15=C InChI=1S/C22H24O8/c1-11-5-18-22-10-28-20(26)21(11,8-16(29-12(2)23)13-3-4-27-9-13)17(22)7-14(24)6-15(22)19(25)30-18/h3-4,6,9,14,16-18,20,24,26H,1,5,7-8,10H2,2H3/t14-,16+,17?,18-,20-,21?,22+/m1/s1 CRUGKFQBOCUEHC-LTBDMJEGSA-N CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34 CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234 C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324 CC(=O)OC;coc;CO[C@@H](O)C;CO;CC=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID007697 CID_104775 Butyrate butyrate CID_104775 CHEBI:17968 [O-]C(=O)CCC [O-]C=O)CCC InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 FERIUCNNQQJTOY-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID007698 CID_11473265 Crotin crotin CID_11473265 CHEMBL181576 ZINC000014557864 2DZ0T25OEG O=C(c1ccc2c(c1O)C=CC(O2)(C)C)CCc1ccc(c(c1)O)O O=Ccccccc6O))C=CCO6)C)C)))))))))CCcccccc6)O))O InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3 VPFUWHKTPYPNGT-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(CCc1ccccc1)c1ccc2c(c1)C=CCO2 cC(C)=O;cO;cC=CC;cOC IMPPAT3_PHYID007699 CID_5281391 Phorbol caprate, tiglate phorbol-12-tiglate-13-decanoate CID_5281391 CHEMBL3586010 CHEBI:28366 ZINC000008234264 SCHEMBL6343593 CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O CCCCCCCCCC=O)O[C@@][C@H]OC=O)/C=C/C))/C))))[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 QWYNFKKVBDGBLL-KFWZAFQTSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC1=CCCC1=O;CC(=O)OC;C/C=C(\C)C(=O)OC;CC(=CC)C IMPPAT3_PHYID007700 CID_124027 Phorbol acetate, caprate 12-o-acetylphorbol-13-decanoate CID_124027 CHEMBL2375785 ZINC000070455084 SCHEMBL3692272 CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O CCCCCCCCCC=O)O[C@@][C@H]OC=O)C)))[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)40-32-26(29(32,5)6)23-16-22(18-33)17-30(37)24(15-19(2)27(30)36)31(23,38)20(3)28(32)39-21(4)34/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1 CSJWNHJJHIAAIG-SVOQZPEWSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC1=CCCC1=O;CO;CC(=O)OC;CC(=CC)C IMPPAT3_PHYID007701 CID_476547 12-O-Decanoylphorbol-13-(2-methylbutyrate) 12-o-decanoylphorbol-13-(2-methylbutyrate) CID_476547 CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C3[C@]1(OC(=O)C(CC)C)C3(C)C)C=C(C[C@]1(C2C=C(C1=O)C)O)CO CCCCCCCCCC=O)O[C@@H][C@@H]C)[C@@]O)CC[C@]6OC=O)CCC))C))))C3C)C))))C=CC[C@]C7C=CC5=O))C))))O)))CO InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1 MJYTZOPOHSKFOT-ZAJMFEHASA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC1=CCCC1=O;CO;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID007702 CID_102259583 Crotophorbolone crotophorbolone CID_102259583 OCC1=C[C@H]2[C@H](C(=C)C)C(=O)C[C@H]([C@@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C OCC=C[C@H][C@H]C=C)C))C=O)C[C@H][C@@]6C[C@@]C%11)O)C=O)C=C5)C)))))O))C InChI=1S/C20H26O5/c1-10(2)17-14-7-13(9-21)8-19(24)16(5-11(3)18(19)23)20(14,25)12(4)6-15(17)22/h5,7,12,14,16-17,21,24-25H,1,6,8-9H2,2-4H3/t12-,14+,16?,17+,19-,20-/m1/s1 BSVMBYATENQPHV-XFZRQYKWSA-N CC1CCC2C(CCCC3C(C)CCC32)C1 OC1CCC2C(CCCC3C(O)CCC32)C1 O=C1CCC2C(C=CCC3C(=O)C=CC32)C1 CO;CC(=CC)C;C=C(C)C;CC(=O)C;CC1=CCCC1=O IMPPAT3_PHYID007703 CID_500452 Deoxyphorbol deoxyphorbol CID_500452 ZINC000137792211 MolPort-046-426-680 OCC1=C[C@H]2[C@@H]3C([C@]3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O)(C)C OCC=C[C@H][C@@H]C[C@]3O)[C@@H][C@H][C@@]7[C@H][C@@H]C%12)C=O)C=C5)C)))))O))C))O)))C)C InChI=1S/C20H28O5/c1-9-5-13-12(15(9)22)6-11(8-21)7-14-16-18(3,4)20(16,25)17(23)10(2)19(13,14)24/h5,7,10,12-14,16-17,21,23-25H,6,8H2,1-4H3/t10-,12-,13-,14+,16-,17-,19+,20-/m1/s1 RTJAYUGZUOLFMY-YLKPGCRESA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC(=CC)C;CC1=CCCC1=O IMPPAT3_PHYID007704 CID_114708 4alpha-Phorbol isophorbol CID_114708 ZINC000006031836 SCHEMBL1733926 OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@](C1)(O)C(=O)C(=C2)C)O)C)O OCC=C[C@H][C@H][C@@]C3C)C))O)[C@@H][C@H][C@@]6[C@H][C@]C%11)O)C=O)C=C5)C)))))O))C))O InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18+,19-,20-/m1/s1 QGVLYPPODPLXMB-FYYCTCHMSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;CC(=CC)C;CC1=CCCC1=O IMPPAT3_PHYID007705 CID_27924 Phorbol 12-myristate 13-acetate phorbol 12-myristate 13-acetate|phorbol ester|12-o-tetradecanoylphorbol-13-acetate CID_27924 CHEMBL279115 CHEBI:37537 ZINC000008214783 NI40JAQ945 SCHEMBL115567 MolPort-003-665-586 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO CCCCCCCCCCCCCC=O)O[C@@H][C@@H]C)[C@@]O)[C@H][C@H][C@]6OC=O)C)))C3C)C))))C=CC[C@][C@H]7C=CC5=O))C))))O)))CO InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 PHEDXBVPIONUQT-RGYGYFBISA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC(C)=CC;CC1=CCCC1=O;CO;CC(=O)OC IMPPAT3_PHYID007706 CAS_57230-16-7 Crotofolin-a crotofolin-a C=C1CC[C@H]2C(=C(C(=O)O2)C)[C@@H]2[C@@H]1C1=C(C[C@@]2(C)O)C[C@@](C1=O)(C)O C=CCC[C@H]C=CC=O)O5))C))[C@@H][C@@H]7C=CC[C@@]6C)O)))C[C@@]C5=O))C)O InChI=1S/C20H24O5/c1-9-5-6-12-14(10(2)18(22)25-12)16-13(9)15-11(7-19(16,3)23)8-20(4,24)17(15)21/h12-13,16,23-24H,1,5-8H2,2-4H3/t12-,13-,16-,19+,20+/m0/s1 NASFLAYAXDDGGE-BQYODTMVSA-N CC1CC2CCC(C)C3C(CCC4CCC(C)C43)C2C1 CC1CCC2OC(O)CC2C2CCC3CCC(O)C3C12 C=C1CCC2OC(=O)C=C2C2CCC3=C(C(=O)CC3)C12 C=C(C)C;CC1=C(C)COC1=O;CC1=C(C)C(=O)CC1;CO IMPPAT3_PHYID007707 CID_442043 Ingenol 3,20-dibenzoate ingenol-3,20-dibenzoate CID_442043 CHEMBL2165713 CHEBI:5923 ZINC000100901395 SCHEMBL18873016 O=C(c1ccccc1)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C O=Ccccccc6))))))OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]OC=O)cccccc6))))))))C=C5)C))))C7=O)))C InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33?,34+/m1/s1 GIMKEHNOTHXONN-HNIMUKOUSA-N CC(CCC1CC2C3CC3CCC3(CCC(CC(C)C4CCCCC4)C3C1)C2C)C1CCCCC1 OC(OCC1CC2C3CC3CCC3(CCC(OC(O)C4CCCCC4)C3C1)C2O)C1CCCCC1 O=C(OCC1=CC2C(=O)C3(C=CC(OC(=O)c4ccccc4)C3C1)CCC1CC12)c1ccccc1 cC(=O)OC;CC(=CC)C;CC(=O)C;CO IMPPAT3_PHYID007708 CID_65085 Crotonoside crotonoside|isoguanoriboside CID_65085 CHEMBL1688963 CHEBI:3927 ZINC000004082270 6V7FTE1Z1V SCHEMBL2773634 MolPort-046-795-915 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(=O)[nH]c2N OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5nc=O)[nH]c6N InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 MIKUYHXYGGJMLM-UUOKFMHZSA-N CC1CCC2CCC(C3CCCC3)C2C1 OC1NCC2NCN(C3CCCO3)C2N1 O=c1nc2c(c[nH]1)ncn2C1CCCO1 CO;COC;cn(C)c;cnc;c=O;c[nH]c;cN IMPPAT3_PHYID007709 CID_154992 Tigliane tigliane CID_154992 CHEBI:37526 ZINC000064624297 C[C@H]1C[C@@H]2C[C@H](C[C@H]2[C@@H]2[C@@H](C1)[C@H]1[C@H](C1(C)C)C[C@H]2C)C C[C@H]C[C@@H]C[C@H]C[C@H]5[C@@H][C@@H]C%10)[C@H][C@H]C3C)C))C[C@H]6C)))))))))C InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1 CGVXVPQJMYMMIH-HKDZDBKOSA-N C1CC2CCCC3C4CC4CCC3C2C1 C1CC2CCCC3C4CC4CCC3C2C1 C1CC2CCCC3C4CC4CCC3C2C1 IMPPAT3_PHYID007710 CID_5281382 [(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate mezerein|daphnane CID_5281382 CHEMBL126750 CHEBI:6918 OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1 OC[C@]O[C@H]3[C@H][C@H]OCO[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H][C@H][C@@]8O7)C=C)C)))OC=O)/C=C/C=C/cccccc6)))))))))))))C))))cccccc6 InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1 DLEDLHFNQDHEOJ-HBJWEEFJSA-N CC(CCCCC1CCCCC1)CC1CC23CC4(C5CCCCC5)CC1C(C4)C2C1CC1CC1C(C)CCC13 OC(CCCCC1CCCCC1)OC1CC23OC4(C5CCCCC5)OC1C(O4)C2C1OC1CC1C(O)CCC13 O=C(C=CC=Cc1ccccc1)OC1CC23OC4(c5ccccc5)OC1C(O4)C2C1OC1CC1C(=O)C=CC13 CO;C[C@]1(C)O[C@H]1C;cC1(OC)OCCO1;CC1=CCCC1=O;C=C(C)C;c/C=C/C=C/C(=O)OC IMPPAT3_PHYID007711 CID_14357386 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-methoxyphenyl)methyl)-6-methoxy-2-methyl-, (+-)- orientaline|Orientaline|orientaline CID_14357386 CHEMBL4063429 COc1cc2CCN(C(c2cc1O)Cc1ccc(c(c1)OC)O)C COcccCCNCc6cc%10O))))Ccccccc6)OC)))O)))))))C InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3 RUPUUZZJJXCDHS-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID007712 CID_11030837 (6S)-6-Styryl-5,6-dihydro-2H-pyran-2-one 6-styryl-5,6-dihydro-2h-pyran-2-one CID_11030837 CHEMBL1240592 ZINC000013130927 MolPort-044-726-136 O=C1C=CC[C@H](O1)/C=C/c1ccccc1 O=CC=CC[C@H]O6)/C=C/cccccc6 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m0/s1 RLGHFVLWYYVMQZ-VMPCVLLUSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=C1C=CCC(C=Cc2ccccc2)O1 O=C1C=CCCO1;c/C=C/C IMPPAT3_PHYID007713 CID_11808267 Cryptocaryalactone cryptocaryalactone CID_11808267 CC(=O)O[C@@H](C[C@H]1CC=CC(=O)O1)/C=C/c1ccccc1 CC=O)O[C@@H]C[C@H]CC=CC=O)O6)))))))/C=C/cccccc6 InChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+/t15-,16-/m1/s1 TYMKVQRXYUDCIH-NUPWCOBBSA-N CC1CCCC(CCCCC2CCCCC2)C1 OC1CCCC(CCCCC2CCCCC2)O1 O=C1C=CCC(CCC=Cc2ccccc2)O1 CC(=O)OC;O=C1C=CCCO1;c/C=C/C IMPPAT3_PHYID007714 CID_10379026 Cryptocaryone cryptocaryone CID_10379026 CHEMBL1782085 ZINC000013411200 O/C(=C/1\C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1 O/C=C\C=O)C=C[C@H][C@@H]\6CC=O)O5)))))))))/C=C/cccccc6 InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1 PTLQMLWEJRHXDU-VHIARPGFSA-N CC1CC2CCC(C)C(CCCC3CCCCC3)C2C1 OC1CC2C(CCC(O)C2CCCC2CCCCC2)O1 O=C1CC2C(=CC=Cc3ccccc3)C(=O)C=CC2O1 c/C=C/C(O)=C1\CCC=CC1=O;CC(=O)OC IMPPAT3_PHYID007715 CID_71319470 Ethyl 14-oxotetracosanoate ethyl 14-oxotetracosanoate CID_71319470 CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCC CCCCCCCCCCC=O)CCCCCCCCCCCCC=O)OCC InChI=1S/C26H50O3/c1-3-5-6-7-8-13-16-19-22-25(27)23-20-17-14-11-9-10-12-15-18-21-24-26(28)29-4-2/h3-24H2,1-2H3 DWUVHECBKJLRHK-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID007716 CID_71330298 22-Oxononacosanoic acid 22-oxo-nonacosanoic acid|22-oxo-nonacosanoic acid|22-oxononacosanoic acid CID_71330298 ZINC000086037823 CCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCC=O)CCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C29H56O3/c1-2-3-4-19-22-25-28(30)26-23-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-24-27-29(31)32/h2-27H2,1H3,(H,31,32) MWZLKRIGGKHYEA-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID007717 CAS_98570-81-1 Cryptanoside A cryptanoside a CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3[C@H](O)C(=O)[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1 HGZQTHMHTBGLMG-TZUBOXRBSA-N CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 COC;C[C@@H]1O[C@@]1(C)C;C[C@H](OC)OC;CO;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID007718 CID_21126533 Cryptosin cryptosin|Cryptosin CID_21126533 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3[C@@H](O)C(=O)[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)C[C@H]([C@@H]1O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))C[C@H][C@@H]6O))O InChI=1S/C29H40O11/c1-26-5-3-15(38-21-10-17(31)22(33)18(11-30)39-21)8-14(26)9-19-29(40-19)24(26)23(34)25(35)27(2)16(4-6-28(27,29)36)13-7-20(32)37-12-13/h7,14-19,21-24,30-31,33-34,36H,3-6,8-12H2,1-2H3/t14-,15-,16+,17+,18+,19-,21+,22-,23+,24+,26-,27-,28+,29-/m0/s1 NRBYBABUHKEQNM-QCJAYSJESA-N CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 CO;C[C@@H]1O[C@@]1(C)C;C[C@H](OC)OC;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID007719 CID_442629 Buchananine buchananine|pyridine alkaloid buchananine CID_442629 CHEBI:3202 ZINC000004098573 O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1O)O)O O[C@H]O[C@H]COC=O)ccccnc6)))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 ASJDJBXXEHTEBW-GPTQDWHKSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCO1)C1CCCNC1 O=C(OCC1CCCCO1)c1cccnc1 CO[C@H](O)C;cC(=O)OC;cnc;CO IMPPAT3_PHYID007720 CID_6914702 Sarmentocymarin sarmentocymarin|Sarmentocymarin CID_6914702 ZINC000255225720 50D3OM9Y02 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23+,25+,26-,27+,28+,29-,30+/m1/s1 LEORFFVSVUWAEY-VKZDBDJISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007721 CID_6437 Sarmentogenin sarmentogenin|Sarmentogenin CID_6437 CHEMBL1075814 CHEBI:37665 ZINC000005764362 EX5655UIRZ SCHEMBL1230965 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1 FLMSQRUGSHIKCT-DDZQJACLSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007722 CID_14289305 12-Octadecenoic acid, 9-oxo-, (12Z)- 9-oxo-cis-12-octadecanoic acid|9-oxo-cis-12-octadecenoic acid CID_14289305 YVX11W8196 CCCCC/C=C\CCC(=O)CCCCCCCC(=O)O CCCCC/C=C\CCC=O)CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- BKJBXNYJVJPQLE-VURMDHGXSA-N C/C=C\C;CC(C)=O;CC(=O)O IMPPAT3_PHYID007723 CID_82143 Cryptolepine cryptolepine CID_82143 CHEMBL119096 CHEBI:3930 ZINC000000898100 OF1UIT4RDH SCHEMBL542771 Cn1c2ccccc2cc2-c1c1ccccc1n2 Cncccccc6cc-c%10cccccc6n9 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3 KURWKDDWCJELSV-UHFFFAOYSA-N C1CCC2CC3C(CC2C1)CC1CCCCC13 C1CCC2NC3C(CC2C1)NC1CCCCC13 c1ccc2[nH]c3c4ccccc4nc-3cc2c1 cn(C)c;cnc IMPPAT3_PHYID007724 CID_12304780 (+)-Phyllocladene (+)phyllocladene CID_12304780 C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C C=CC[C@]C[C@@H]5CC[C@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 ONVABDHFQKWOSV-VDWQKOAOSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C IMPPAT3_PHYID007725 CID_5316144 Cryptomerin A cryptomerin a CID_5316144 CHEMBL4589690 ZINC000085491587 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O COcccccc6))ccc=O)cco6)cccc6O))Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O InChI=1S/C31H20O10/c1-38-18-6-2-15(3-7-18)25-13-22(35)29-27(41-25)14-23(36)31(30(29)37)39-19-8-4-16(5-9-19)24-12-21(34)28-20(33)10-17(32)11-26(28)40-24/h2-14,32-33,36-37H,1H3 JLHZOLWNLOEMKU-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12 cOC;coc;cO;c=O;cOc IMPPAT3_PHYID007726 CID_5316145 6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one cryptomerin b|Cryptomerin B CID_5316145 CHEMBL4522982 ZINC000085491596 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)OC COcccccc6))ccc=O)cco6)cccc6O))Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))OC InChI=1S/C32H22O10/c1-38-19-7-3-16(4-8-19)25-14-23(36)30-27(42-25)15-28(39-2)32(31(30)37)40-20-9-5-17(6-10-20)24-13-22(35)29-21(34)11-18(33)12-26(29)41-24/h3-15,33-34,37H,1-2H3 XLXOFHHXAZAIHM-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12 cOC;coc;cO;c=O;cOc IMPPAT3_PHYID007727 CID_101297688 Cryptomerone cryptomerone|Cryptomerone CID_101297688 ZINC000013482204 C=C([C@H]1CC(=O)C(=C[C@@H]1O)C)CCCC(O)(C)C C=C[C@H]CC=O)C=C[C@@H]6O)))C)))))CCCCO)C)C InChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8,12,14,17-18H,1,5-7,9H2,2-4H3/t12-,14+/m1/s1 LDDORMALZFELGA-OCCSQVGLSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C=C(C)C;CC(=O)C(C)=CC;CO IMPPAT3_PHYID007728 CID_12310688 Hydroxysugiresinol hydroxysugiresinol CID_12310688 CHEBI:53646 ZINC000064633455 SCHEMBL10876294 Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(c(c1)O)O)O Occcccc6))[C@@H]OC[C@H][C@@H]C6)cccccc6)O))O))))))O InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1 KTBMETYOQLNVNV-IAOVAPTHSA-N C1CCC(C2CCCC(C3CCCCC3)C2)CC1 C1CCC(C2CCOC(C3CCCCC3)C2)CC1 c1ccc(C2CCOC(c3ccccc3)C2)cc1 cO;COC;CO IMPPAT3_PHYID007729 CID_221580 Sandaracopimaric acid isodextropimaric acid CID_221580 CHEMBL513197 CHEBI:69240 ZINC000003947549 P4BJH0IA3Z SCHEMBL4202964 C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 MHVJRKBZMUDEEV-KRFUXDQASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C;CC(=O)O IMPPAT3_PHYID007730 CID_12443127 Sugiresinol sugiresinol|Sugiresinol CID_12443127 CHEBI:53645 ZINC000064633453 Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(cc1)O)O Occcccc6))[C@@H]OC[C@H][C@@H]C6)cccccc6))O))))))O InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 JQRWWSPNQHLXDY-GVDBMIGSSA-N C1CCC(C2CCCC(C3CCCCC3)C2)CC1 C1CCC(C2CCOC(C3CCCCC3)C2)CC1 c1ccc(C2CCOC(c3ccccc3)C2)cc1 cO;COC;CO IMPPAT3_PHYID007731 CID_44420106 2,3-Dihydroamentoflavone 2,3-dihydroamentoflavone CID_44420106 CHEMBL220741 ZINC000043552589 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O Occcccc6))ccc=O)cco6)cccc6O)))O))cccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1 JVBCTBWKMWXQQO-VWLOTQADSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)Oc2ccccc21 cO;cOC;c=O;coc;cC(=O)C IMPPAT3_PHYID007732 CID_101461988 Cryptoresinol cryptoresinol|Cryptoresinol CID_101461988 OC[C@H]1O[C@H](C=C1c1ccc(cc1)O)c1ccc(cc1)O OC[C@H]O[C@H]C=C5cccccc6))O)))))))cccccc6))O InChI=1S/C17H16O4/c18-10-17-15(11-1-5-13(19)6-2-11)9-16(21-17)12-3-7-14(20)8-4-12/h1-9,16-20H,10H2/t16-,17-/m1/s1 JTAOIOJXOYUGRH-IAGOWNOFSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2COC(C3CCCCC3)C2)CC1 C1=C(c2ccccc2)COC1c1ccccc1 CO;COC;cC(=CC)C;cO IMPPAT3_PHYID007733 CID_101637219 Chamaecydin chamaecydin CID_101637219 ZINC000169641498 CC(C1=C2C3=C(C(=O)[C@@]42CC[C@]2([C@@H]4C2)C(C)C)C[C@@H]2[C@](C3=C(C1=O)O)(C)CCCC2(C)C)C CCC=CC=CC=O)[C@]5CC[C@][C@@H]5C3))CC)C)))))))C[C@@H][C@]C6=CC%10=O))O)))C)CCCC6C)C))))))))))))C InChI=1S/C30H40O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,32H,8-14H2,1-7H3/t18-,19-,28-,29+,30-/m0/s1 CTGGVCKBMLNHNX-WLHXYQFRSA-N CC1CC2C3CCCCC3CC3C2C(C1)C1(CCC2CC21)C3C OC1CC2C3CCCCC3CC3C2C(C1)C1(CCC2CC21)C3O O=C1C=C2C3=C(CC4CCCCC24)C(=O)C2(CCC4CC42)C3=C1 CC1=C2CC(=O)C(=C2C(=C(O)C1=O)C)C IMPPAT3_PHYID007734 CID_101696499 Thujopsan-2alpha-ol thujopsan-2alpha-ol|(1aR,2S,4aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol CID_101696499 C[C@]1(O)CC[C@]2(C3([C@H]1C3)C(C)(C)CCC2)C C[C@]O)CC[C@]C[C@H]6C3))CC)C)CCC6)))))C InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15?/m0/s1 YTLMZAPWDFQBAI-YMYGFNRBSA-N C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 CO IMPPAT3_PHYID007735 CID_12305710 Xanthoperol xanthoperol|Xanthoperol CID_12305710 CHEMBL519237 ZINC000013302607 SCHEMBL13532268 O=C1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O O=CC=O)cccCC)C))ccc6[C@@][C@@H]%10CC)C)CCC6)))))C))))O InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20+/m0/s1 KVTOPOITUALWOF-AZUAARDMSA-N CC1C(C)C2CCCCC2C2CCCCC12 OC1C(O)C2CCCCC2C2CCCCC12 O=C1C(=O)C2CCCCC2c2ccccc21 cC(=O)C(=O)C;cO IMPPAT3_PHYID007736 CID_91749887 4,8-beta-Epoxycaryophyllene 4,8-β-epoxy-caryophyllane|4,8-β-epoxycaryophyllane CID_91749887 ZINC000231209259 C[C@]12CCC[C@](O2)(C)[C@@H]2[C@@H](CC1)C(C2)(C)C C[C@@]CCC[C@]O6)C)[C@@H][C@@H]CC9))CC4)C)C InChI=1S/C15H26O/c1-13(2)10-12-11(13)6-9-14(3)7-5-8-15(12,4)16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14+,15-/m1/s1 FMRYSKILCWLXDC-PAPYEOQZSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)O2 C1CC2CCC3CCC3C(C1)O2 COC IMPPAT3_PHYID007737 CID_91746686 cis-4,10-epoxy-Amorphane cis-4,10-epoxy amorphane|cis-4,10-epoxy-amorphane|cis-4,10-epoxy-Amorphane CID_91746686 CC([C@H]1CCC2(C3C1C[C@](O2)(C)CC3)C)C CC[C@H]CCCCC6C[C@]O6)C)CC6))))))C)))))C InChI=1S/C15H26O/c1-10(2)11-5-8-15(4)13-6-7-14(3,16-15)9-12(11)13/h10-13H,5-9H2,1-4H3/t11-,12?,13?,14+,15?/m1/s1 GRFWMFZRMJAPKB-HADJJHBGSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)O3 C1CC2CC3CCC2C(C1)O3 COC IMPPAT3_PHYID007738 CID_11964091 Cryptomerione cryptomerione CID_11964091 ZINC000013377641 CC(=CCCC(=C)[C@@H]1CC=C(C(=O)C1)C)C CC=CCCC=C)[C@@H]CC=CC=O)C6))C)))))))))C InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,14H,3,5,7,9-10H2,1-2,4H3/t14-/m1/s1 FNSXIWZZZIJORF-CQSZACIVSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C;C=C(C)C;CC=C(C)C(=O)C IMPPAT3_PHYID007739 CID_7907 2,4-Dimethylpentane 2,4-dimethylpentane CID_7907 ZINC000001690950 4JT8Q9QOHI SCHEMBL38322 MolPort-002-502-013 CC(CC(C)C)C CCCCC)C)))C InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3 BZHMBWZPUJHVEE-UHFFFAOYSA-N IMPPAT3_PHYID007740 CID_11610 1-Heptene 1-heptene CID_11610 ZINC000001699515 O748KJ11V7 SCHEMBL22178 MolPort-001-756-619 CCCCCC=C CCCCCC=C InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 ZGEGCLOFRBLKSE-UHFFFAOYSA-N C=CC IMPPAT3_PHYID007741 CID_12266 2,5-Dimethylfuran 2,5-dimethylfuran CID_12266 CHEMBL1416448 CHEBI:89052 ZINC000001693339 DR5HL9OJ7Y SCHEMBL31103 MolPort-016-633-152 Cc1ccc(o1)C Ccccco5)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID007742 CID_5365557 1,3,7-Octatriene 1,3,7-octatriene CID_5365557 ZINC000002521607 SCHEMBL138123 C=CCC/C=C/C=C C=CCC/C=C/C=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+ ZTJHDEXGCKAXRZ-FNORWQNLSA-N C=CC;C=C/C=C/C IMPPAT3_PHYID007743 CID_7918 Acetic anhydride acetic anhydride CID_7918 CHEMBL1305819 CHEBI:36610 ZINC000008585917 2E48G1QI9Q SCHEMBL523 CC(=O)OC(=O)C CC=O)OC=O)C InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 WFDIJRYMOXRFFG-UHFFFAOYSA-N CC(=O)OC(C)=O IMPPAT3_PHYID007744 CID_9309 Allylbenzene 2-propenylbenzene CID_9309 CHEMBL501879 ZINC000001561526 SCHEMBL21274 MolPort-000-150-899 C=CCc1ccccc1 C=CCcccccc6 InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2 HJWLCRVIBGQPNF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC IMPPAT3_PHYID007745 CID_31229 Phenyl acetate phenol acetate CID_31229 CHEMBL289559 CHEBI:8082 ZINC000000388064 355G9R500Y SCHEMBL35500 MolPort-047-346-006 CC(=O)Oc1ccccc1 CC=O)Occcccc6 InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 IPBVNPXQWQGGJP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID007746 CID_70133 4-Hydroxy-2-methylacetophenone 2-methyl-4-hydroxyacetophenone CID_70133 CHEMBL47807 CHEBI:87314 ZINC000001691583 8K85H86ZED SCHEMBL96129 MolPort-001-757-401 Oc1ccc(c(c1)C)C(=O)C Occcccc6)C))C=O)C InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3 IAMNVCJECQWBLZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID007747 CID_141998 9-Octadecyne 9- octadecyne|9-octadecyne CID_141998 ZINC000002600024 SCHEMBL513302 CCCCCCCCC#CCCCCCCCC CCCCCCCCC#CCCCCCCCC InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 NKRBWIXXEQOWRY-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID007748 CID_13969544 Nezukol nezukol|Nezukol CID_13969544 CHEBI:138166 ZINC000014657313 C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCCC1(C)C C=C[C@@]C)CC[C@H][C@@]C6)O)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1 IYDAPILQPCDHTO-HHUCQEJWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C=CC;CO IMPPAT3_PHYID007749 CID_608853 Abieta-6,8,11,13-tetraen-12-yl acetate podocarpa-6,8,11,13-tetraen-12-ol,13-isopropyl-, acetate CID_608853 CC(=O)Oc1cc2c(cc1C(C)C)C=CC1C2(C)CCCC1(C)C CC=O)Occcccc6CC)C))))C=CCC6C)CCCC6C)C InChI=1S/C22H30O2/c1-14(2)17-12-16-8-9-20-21(4,5)10-7-11-22(20,6)18(16)13-19(17)24-15(3)23/h8-9,12-14,20H,7,10-11H2,1-6H3 XTWXYNPMQDYPJA-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2CCCCC2c2ccccc21 cOC(C)=O;cC=CC IMPPAT3_PHYID007750 CID_14239488 (4aS,7S,8aS,10aS)-1,1,4a,7-Tetramethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene isopimar-9 (11),15-diene|isopimar-9(11),15-diene|isopimar-9(11)-15-diene|isopimara-9(11),15-diene|(4aS,7S,8aS,10aS)-1,1,4a,7-Tetramethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene CID_14239488 C=CC1(C)CC=C2C(C1)CCC1C2(C)CCCC1(C)C C=CCC)CC=CCC6)CCCC6C)CCCC6C)C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3 NIRMOOCHGJGPKG-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2C(CCC1)CCC1CCCCC21 C=CC;CC=C(C)C IMPPAT3_PHYID007751 CID_101277372 (1S,4S,9S,10R,13R)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene (+)-hibaen|hibaene|(+)hibaene CID_101277372 ZINC000238782297 C[C@]12CC[C@H]3[C@@](C2)(C=C1)CC[C@@H]1[C@]3(C)CCCC1(C)C C[C@@]CC[C@H][C@@]C6)C=C7))CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m0/s1 GXMKKDDGINQVBE-HHUCQEJWSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CC=CC IMPPAT3_PHYID007752 CID_91753527 13-epi-Dolabradiene 13-epi-dolabradiene CID_91753527 C=C[C@]1(C)CC[C@@]2(C(C1)CCC1(C2CCCC1=C)C)C C=C[C@]C)CC[C@@]CC6)CCCC6CCCC6=C))))))C)))))C InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16?,17?,18-,19?,20-/m1/s1 GHYZJFFJSPZRIU-QLVWAUIISA-N CC1CCCC2C1CCC1CCCCC12 CC1CCCC2C1CCC1CCCCC12 C=C1CCCC2C1CCC1CCCCC12 C=CC;C=C(C)C IMPPAT3_PHYID007753 CID_15558522 Agatharesinol agatharesinol CID_15558522 CHEBI:53627 ZINC000033847352 MolPort-039-141-773 OC[C@H]([C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O)O OC[C@H][C@H]cccccc6))O)))))/C=C/cccccc6))O))))))))O InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1 DVUXXXYVVWRAIA-UDEVJOAWSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 C(=Cc1ccccc1)Cc1ccccc1 CO;cO;c/C=C/C IMPPAT3_PHYID007754 CID_12315463 Sequirin C sequirin c CID_12315463 CHEMBL1689216 CHEBI:53644 ZINC000014696109 MolPort-039-338-294 OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O OC[C@H][C@H]cccccc6)O))O)))))/C=C/cccccc6))O))))))))O InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1 UWWISKPOVFKUES-SITIDLGXSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 C(=Cc1ccccc1)Cc1ccccc1 CO;cO;c/C=C/C IMPPAT3_PHYID007755 CID_6438138 Isocupressic acid isocupressic acid|Isocupressic acid CID_6438138 CHEMBL511193 ZINC000033953779 SCHEMBL13532265 MolPort-039-052-462 OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C OC/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))\C InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1 DOYKMKZYLAAOGH-DOEMEAPXSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C/C=C(/C)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID007756 CID_11243941 Cryptoquinone cryptoquinone CID_11243941 ZINC000085558170 CC(C1=CC(=O)C2=C(C1=O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C)C CCC=CC=O)C=CC6=O))C=O)C[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H26O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15H,6-8,10H2,1-5H3/t15-,20-/m0/s1 RHYFQBRFLJYSIH-YWZLYKJASA-N CC1CCC(C)C2C3CCCCC3CC(C)C12 OC1CCC(O)C2C3CCCCC3CC(O)C12 O=C1C=CC(=O)C2=C1C(=O)CC1CCCCC21 CC(=O)C1=C(C)C(=O)C=C(C)C1=O IMPPAT3_PHYID007757 CID_5318786 (-)-Kaur-16-ene α-kaurene CID_5318786 C=C1C[C@@]23C[C@H]1CC[C@H]3C1([C@H](CC2)C(C)(C)CCC1)C C=CC[C@]C[C@H]5CC[C@H]6C[C@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19?,20-/m1/s1 ONVABDHFQKWOSV-BRHLSEQLSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C IMPPAT3_PHYID007758 CID_11289118 7-Dehydroabietanone 7-dehydroabietanone CID_11289118 CHEMBL428568 CHEBI:70574 ZINC000013302896 SCHEMBL3706021 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C O=CC[C@H]CC)C)CCC[C@@]6cc%10cccc6))CC)C))))))C InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1 ISHVJVXYPLFKAL-AZUAARDMSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C IMPPAT3_PHYID007759 CID_12114761 6-Hydroxysugiol 6α-hydroxysugiol CID_12114761 CHEMBL3814903 ZINC000028520743 MolPort-039-338-879 O[C@H]1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O O[C@H]C=O)cccCC)C))ccc6[C@@][C@@H]%10CC)C)CCC6)))))C))))O InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,17-18,21,23H,6-8H2,1-5H3/t17-,18-,20+/m0/s1 VQGOEQIXFUUUQP-CMKODMSKSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID007760 CID_12310492 Hinokiol hinokiol CID_12310492 CHEMBL1277661 ZINC000005648525 SCHEMBL854936 MolPort-035-705-815 CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O)C CCcccCC[C@@H][C@]c6cc%10O))))C)CC[C@@H]C6C)C))O)))))))))))C InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1 ODFCWXVQZAQDSO-CMKODMSKSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cO;CO IMPPAT3_PHYID007761 CID_10403490 11-Hydroxysugiol 11-hydroxysugiol CID_10403490 CHEMBL2252750 CHEBI:138962 ZINC000003992526 SCHEMBL13532270 MolPort-003-804-191 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C O=CC[C@H]CC)C)CCC[C@@]6cc%10ccCC)C))cc6O))O))))))C InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 GDLRDIDXYBIPFY-YWZLYKJASA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID007762 CID_11724205 Cryptojaponol cryptojaponol CID_11724205 CHEMBL243330 ZINC000013302669 SCHEMBL13532267 COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C COccO)cccc6CC)C))))C=O)C[C@@H][C@]6C)CCCC6C)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1 CZEPBGSMIRTHKN-KKSFZXQISA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID007763 CID_101664165 12-Methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial 12-methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial CID_101664165 ZINC000014508478 O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(OC)c(cc1C=O)C(C)C O=C[C@H]CC)C)CCC[C@]6C)cccOC))ccc6C=O))))CC)C InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1 SSXHPHMXIMAVBZ-PZJWPPBQSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(C2CCCCC2)cc1 CC=O;cOC;cC=O IMPPAT3_PHYID007764 CID_12740861 ent-17-Norkauran-16-one ent-17-norkauran-16-one CID_12740861 O=C1C[C@@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C O=CC[C@]C[C@@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C InChI=1S/C19H30O/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-13(14(20)12-19)5-6-16(18)19/h13,15-16H,4-12H2,1-3H3/t13-,15-,16+,18-,19-/m0/s1 JJFSSTSAIZSCOF-DRACIFKTSA-N CC1CC23CCC4CCCCC4C2CCC1C3 OC1CC23CCC4CCCCC4C2CCC1C3 O=C1CC23CCC4CCCCC4C2CCC1C3 CC(=O)C IMPPAT3_PHYID007765 CID_3082069 Kaur-15-en-17-ol ent-kaur-15-en-17-ol CID_3082069 OCC1=CC23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C OCC=CCC[C@@H]5CC[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12,14,16-17,21H,4-11,13H2,1-3H3/t14-,16+,17-,19+,20?/m0/s1 BYNLGAZDLCEGRX-GTZPUNCASA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CO;CC=C(C)C IMPPAT3_PHYID007766 CID_91809639 16-Anhydrogitoxigenin 16-anhydrogitoxigenin CID_91809639 ZINC000255284386 1FT289KX2B SCHEMBL21578276 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC=C2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC=C5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3/t15-,16+,18+,19-,21+,22-,23+/m1/s1 YGABECOLNBBTLH-OPBLIOOKSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2=CCC3C2CCC2C4CCCCC4CCC32)CO1 CO;CC=C(C1=CC(=O)OC1)C IMPPAT3_PHYID007767 CID_348482 Gitoxigenin gitoxigenin|Gitoxigenin CID_348482 CHEMBL464658 CHEBI:38105 ZINC000003978407 G36K2H8SME SCHEMBL644087 MolPort-002-510-868 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 PVAMXWLZJKTXFW-VQMOFDJESA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID007768 CID_5281323 Cucurbitacin Q cucurbitacin q|Cucurbitacin Q CID_5281323 CHEBI:3952 ZINC000008221377 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@@H]O)[C@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 LMJMTWXDWFWZHV-CWJYERATSA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;COC(C)=O;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID007769 CID_14165733 Cucurbitacin q1 Cucurbitacin q1|cucurbitacin q1 CID_14165733 CHEMBL447610 ZINC000044281648 Molport-047-409-105 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@H]O)[C@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 LMJMTWXDWFWZHV-OBTWUPKTSA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;COC(C)=O;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID007770 CID_185995 Meloside A 6C-diglucosylapigenin(meloside A)|meloside a|Meloside A CID_185995 CHEBI:75432 ZINC000004096347 MolPort-039-339-117 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6))O InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 RQTTXGQDIROLTQ-FASGCTRLSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;coc;COC;CO[C@@H](C)OC;cO;c=O IMPPAT3_PHYID007771 CID_9986192 Meloside L meloside l|Meloside L|isoorientin-2''-glucoside|isoorientin-2''-o-glucoside|6C-diglucosylluteolin(meloside L)|6C-diglucosylluteolin(meloside L) CID_9986192 CHEBI:131779 ZINC000085426670 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 QWAZWXOCSOFIPS-FASGCTRLSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;coc;COC;CO[C@@H](C)OC;cO;c=O IMPPAT3_PHYID007772 CHEMSPIDER_59696352 24-Methyl-25(27)-dehydrocycloartanol 24-methyl-25(27)-dehydrocycloartanol|24-methyl-25(27)-dehydrocycloartanol CC(=C)C(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CC=C)CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21?,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 IXHACUTUTOCSJE-QFTQTLHLSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID007773 CID_446872 1-Pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine cephalin|cephalin CID_446872 CHEBI:131145 ZINC000024540325 CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC=O)O[C@@H]COP=O)OCCN))))O))))COC=O)CCCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1 NJGIRBISCGPRPF-KXQOOQHDSA-N COC(C)=O;CC(=O)OC;COP(=O)(O)OC;CN IMPPAT3_PHYID007774 CID_442634 Cucurbitine cucurbitine|Cucurbitine|cucurbitin CID_442634 CHEBI:3954 ZINC000019851354 OC(=O)[C@]1(N)CNCC1 OC=O)[C@]N)CNCC5 InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 DWAKXSZUASEUHH-RXMQYKEDSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)O;CN;CNC IMPPAT3_PHYID007775 CID_6429343 (Z)-1,5-Octadien-3-one (z)-1,5-octadien-3-one CID_6429343 5224B73P1O SCHEMBL1116438 CC/C=C\CC(=O)C=C CC/C=C\CC=O)C=C InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5- VWYBQOFZVSNDAW-WAYWQWQTSA-N C/C=C\C;C=CC(C)=O IMPPAT3_PHYID007776 CID_5281317 Cucurbitacin C cucurbitachin c|cucurbitacin c|Cucurbitacin C CID_5281317 CHEBI:3942 ZINC000004097798 SCHEMBL10307353 OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C OC[C@@]C=O)C[C@][C@@][C@@H]6CC=C[C@H]%10CC[C@@H]C6C)C))O)))))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1 DGIGXLXLGBAJJN-TUOUHCSQSA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;COC(C)=O;CC(=O)C;CC=C(C)C;C/C=C/C(C)=O IMPPAT3_PHYID007777 CID_14282742 Cycloeucalenol acetate cycloeucalenol acetate|Cycloeucalenol acetate CID_14282742,CID_537081 CHEMBL388766 ZINC000028646944 CC(=O)O[C@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C CC=O)O[C@H]CC[C@@][C@H][C@@H]6C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1 QEBAXZCXAFWBDK-VJHQJNOJSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(=O)OC;C=C(C)C IMPPAT3_PHYID007778 CID_91746820 Obtusifoliol acetate obtusifoliol acetate|Obtusifoliol acetate CID_91746820 CC(=O)O[C@H]1CC[C@]2(C([C@@H]1C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C CC=O)O[C@H]CC[C@]C[C@@H]6C))CCC=C6CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))))))C InChI=1S/C32H52O2/c1-20(2)21(3)10-11-22(4)25-14-18-32(9)28-13-12-26-23(5)29(34-24(6)33)16-17-30(26,7)27(28)15-19-31(25,32)8/h20,22-23,25-26,29H,3,10-19H2,1-2,4-9H3/t22-,23+,25-,26?,29+,30+,31-,32+/m1/s1 QZHIABMWLYKDJA-JABWFDHASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC(=O)OC;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID007779 CID_14757096 24-Methylenepollinastanol 24-methylene pollinastanol|24-methylenepollinasterol|24-methylenepollinastanol|pollinastanol, 24-methylene CID_14757096 CHEMBL390965 ZINC000028646969 O[C@H]1CC[C@]23[C@H](C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C O[C@H]CC[C@@][C@H]C6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-25,30H,3,7-18H2,1-2,4-6H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1 AIPIOTMFPXYEQS-ZQQHNXPESA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C=C(C)C IMPPAT3_PHYID007780 CID_428 1,3-Diaminopropane 1,3-diamino-propane|1,3-diaminopropane CID_428 CHEMBL174324 CHEBI:15725 ZINC000005828682 CB3ISL56KG SCHEMBL8182 MolPort-000-871-983 NCCCN NCCCN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 XFNJVJPLKCPIBV-UHFFFAOYSA-N CN IMPPAT3_PHYID007781 CID_5362833 (2E,6Z)-Nona-2,6-dien-1-ol (2e,6z)-2,6-nonadien-1-ol|(e,z )-2,6-nonadien-1-ol|(e,z)-2,6-nonadienol CID_5362833 CHEMBL3186514 CHEBI:142615 ZINC000012405129 5DX8YYV2FV SCHEMBL272699 MolPort-003-960-032 CC/C=C\CC/C=C/CO CC/C=C\CC/C=C/CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ AMXYRHBJZOVHOL-ODYTWBPASA-N C/C=C\C;C/C=C/C;CO IMPPAT3_PHYID007782 CID_6321372 Stigmasta-7,25-dien-3beta-ol stigmasta-7,25-dien-3beta-ol|stigmasta-7, 25-dien-3β-ol|stigmasta-7,25-dien-3β-ol CID_6321372 CHEBI:173020 ZINC000038321401 CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 CMQUSRGUOMCHOZ-UZSYLJJSSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID007783 CID_5283656 Stigmasta-7,22,25-trien-3beta-ol Stigmasta-7,22,25-trien-3beta-ol|stigmasta-7,22,25-trien-3beta-ol CID_5283656 CC[C@@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21?,22+,23+,25-,26+,27+,28+,29-/m1/s1 IMWBKGMKWXIXEQ-MWJJPPGTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID007784 CHEMSPIDER_20120125 Stigmasta-7,22,25-trienol stigmasta-7,22,25-trienol CC[C@@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C(O)CCC2)C CC[C@@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CO)CCC6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)24-15-16-25-23-14-13-22-9-8-10-27(30)29(22,6)26(23)17-18-28(24,25)5/h11-12,14,20-22,24-27,30H,2,7-10,13,15-18H2,1,3-6H3/b12-11+/t20-,21-,22?,24-,25+,26+,27?,28-,29+/m1/s1 MRPHBTYVNWXDBD-ZZYWRDSZSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID007785 CID_119287 Cucurbitacin S cucurbitacin s|cucurbitacins CID_119287 CHEBI:3953 ZINC000004097808 MolPort-027-720-854 O=C1C[C@H](O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CC(=O)[C@@]3([C@H]([C@@]1(C2)C)CC=C1[C@H]3C=C(O)C(=O)C1(C)C)C)C(O)(C)C O=CC[C@H]O[C@H][C@H][C@@H]7C))[C@@]C)CC=O)[C@@][C@H][C@@]6C9)C))CC=C[C@H]6C=CO)C=O)C6C)C))))))))))C))))))))CO)C)C InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1 MBYLRWSUZLFUTO-PQNVQGKDSA-N CC1CCC2C(CCC3C4CC5CCCC(C)CC5C4CC(C)C23)C1 OC1CCC2C(CCC3C4CC5OCCC(O)CC5C4CC(O)C23)C1 O=C1C=CC2C(=CCC3C4CC5OCCC(=O)CC5C4CC(=O)C23)C1 CC(=O)C;CO;COC;CC=C(C)C;CC(=O)C(O)=CC IMPPAT3_PHYID007786 CID_15944778 Kaempferol-3-O-robinobioside biorobin|kaempferol-3-o-robinobioside|Kaempferol-3-O-robinobioside CID_15944778 CHEMBL79790 ZINC000026495094 MolPort-039-337-100 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-KYGWAIEOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID007787 CID_125 4-Hydroxybenzyl alcohol 4-hydroxybenzyl alcohol|p-hydroxybenzyl alcohol|4-Hydroxybenzyl Alcohol CID_125 CHEMBL202132 CHEBI:67410 ZINC000000388762 1A3AH1FP1B SCHEMBL62690 MolPort-000-139-973 OCc1ccc(cc1)O OCcccccc6))O InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 BVJSUAQZOZWCKN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID007788 CID_14833726 Gibberellin A39 gibberellin a39|Gibberellin A39 CID_14833726 CHEBI:172630 OC1CC2C3(CC1C(=C)C3)C(C1C2(CCC(C1(C)C(=O)O)O)C(=O)O)C(=O)O OCCCCCC6C=C)C5))))CCC5CCCC6C)C=O)O)))O))))C=O)O))))C=O)O InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28) LKLDZCIWUDJQCF-UHFFFAOYSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 CO;C=C(C)C;CC(=O)O IMPPAT3_PHYID007789 CID_131751654 Gibberellin A49 gibberellin a49|Gibberellin A49 CID_131751654 CHEBI:175663 OC1CC2C3(CC1C(=C)C3)C(C1C32CC(O)C(C1(C(=O)O3)C)O)C(=O)O OCCCCCC6C=C)C5))))CCC5CCO)CC6C=O)O7))C))O))))))C=O)O InChI=1S/C19H24O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) NAGWIYJMYLCZLH-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CO;C=C(C)C;COC(=O)C;CC(=O)O IMPPAT3_PHYID007790 CID_78089 3-Hydroxy-4-methoxybenzyl alcohol isovanillyl alcohol|Isovanillyl alcohol CID_78089 CHEMBL1738713 ZINC000000395646 SCHEMBL347472 MolPort-001-790-933 OCc1ccc(c(c1)O)OC OCcccccc6)O))OC InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3 WHKRHBLAJFYZKF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO;cOC IMPPAT3_PHYID007791 CID_5464499 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one rhamnazin-3-rutinoside CID_5464499 CHEBI:168233 ZINC000150346751 COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccOC))ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1 JUIYKRQGQJORHH-BDAFLREQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID007792 CID_7118 3,4-Dimethoxybenzyl alcohol veratryl alcohol|Veratryl alcohol|3,4-dimethoxybenzyl alcohol CID_7118 CHEBI:62150 ZINC000000388569 MB4T4A711H SCHEMBL119395 MolPort-001-791-495 COc1cc(CO)ccc1OC COcccCO))ccc6OC InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 OEGPRYNGFWGMMV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID007793 CID_5281159 (+)-Cucurbic acid cucurbic acid|Cucurbic acid CID_5281159 CHEMBL2272539 CHEBI:18446 ZINC000004097615 CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O CC/C=C\C[C@@H][C@@H]O)CC[C@@H]5CC=O)O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1 LYSGIJUGUGJIPS-UOMVISFLSA-N C1CCCC1 C1CCCC1 C1CCCC1 C/C=C\C;CO;CC(=O)O IMPPAT3_PHYID007794 CID_5375200 (+)-Abscisic acid (+)-cis-abscisic-acid CID_5375200 CHEMBL1965138 CHEBI:62426 SCHEMBL2591173 MolPort-001-766-672 OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)\C OC=O)/C=C/C=C/CO)C=CC=O)CC6C)C)))))C)))))\C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+ JLIDBLDQVAYHNE-WEYXYWBQSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C/C=C/C(C)=C/C(=O)O;CO;CC(=O)C=C(C)C IMPPAT3_PHYID007795 CID_6432515 Stigmast-7-en-3-ol, (3beta,5alpha)- 24-alpha-ehtyl-cholest-5-en-3-beta-ol|24alpha-ethyllathosterol CID_6432515 CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2=CC[C@@H]2C1(C)CC[C@@H](C2)O)C CCCCC)C))CCCCCCCC5C)CCCC6=CC[C@@H]C6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20?,21?,22-,23-,25?,26?,27?,28?,29?/m0/s1 YSKVBPGQYRAUQO-AMZRBZEVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID007796 CID_5088389 ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide ent-7alpha,12beta-dihydroxy-16-kauren-19,6beta-olide CID_5088389 OC1CC2C3(CC1C(=C)C3)C(O)C1C3C2(C)CCCC3(C)C(=O)O1 OCCCCCC6C=C)C5))))CO)CCC6C)CCCC6C)C=O)O9 InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3 OSYJLXUUZYSFTC-UHFFFAOYSA-N CC1CC23CC1CCC2C1CCCC2C(C)CC(C3)C21 CC1CC23CC1CCC2C1CCCC2C(O)OC(C3)C21 C=C1CC23CC1CCC2C1CCCC2C(=O)OC(C3)C21 CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID007797 CID_5468522 Bakuchiol (+)-bakuchiol|bakuchiol|Bakuchiol|bakuchiol CID_5468522 CHEMBL262344 ZINC000001644304 OT12HJU3AR SCHEMBL9921172 MolPort-004-960-060 C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C C=C[C@@]/C=C/cccccc6))O)))))))CCC=CC)C)))))C InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 LFYJSSARVMHQJB-QIXNEVBVSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;c/C=C/C;cO;CC=C(C)C IMPPAT3_PHYID007798 CID_5281806 Psoralidin psoralidin|Psoralidin CID_5281806 CHEMBL4064323 CHEBI:8616 ZINC000000899902 G16ZUQ069L SCHEMBL3239072 MolPort-005-981-213 CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C CC=CCcccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))C InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3 YABIJLLNNFURIJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID007799 CID_5320053 Neobavaisoflavone 3-c-prenyl-daidzein|neobavaisoflavone|Neobavaisoflavone CID_5320053 CHEMBL512693 CHEBI:66614 ZINC000002570135 MolPort-005-945-445 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)C CC=CCcccccc6O))))ccoccc6=O))cccc6)O))))))))))))))C InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 OBGPEBYHGIUFBN-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID007800 CID_5281255 Isobavachalcone corylifolinin|isobavachalcone|corylifolinin|Isobavachalcone CID_5281255 CHEMBL253467 CHEBI:28106 ZINC000003925823 ZWO2SC993A SCHEMBL600137 MolPort-005-944-955 CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))))))))C InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ DUWPGRAKHMEPCM-IZZDOVSWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID007801 CID_10337211 Bavachinin 7-o-methyl bavachin|7-o-methylbavachin|7-O-methylbavachin|bavachinin|bavachinin|bavachinin a CID_10337211 CHEMBL1551302 ZINC000002554900 VL3EV483SZ SCHEMBL4220751 MolPort-005-944-956 COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O COcccO[C@@H]CC=O)c6cc%10CC=CC)C)))))))))cccccc6))O InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 VOCGSQHKPZSIKB-FQEVSTJZSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID007802 CID_14236566 Bavachin bavachin|bavachin CID_14236566 CHEMBL469444 ZINC000015115057 SCHEMBL4223610 MolPort-035-705-963 CC(=CCc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(cc1)O)C CC=CCcccC=O)C[C@H]Oc6cc%10O)))))cccccc6))O)))))))))))))C InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 OAUREGNZECGNQS-IBGZPJMESA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cC(=O)C;cOC;cO IMPPAT3_PHYID007803 CID_5316097 Corylin corylin|corylin CID_5316097 CHEMBL1271888 ZINC000013408703 SCHEMBL1096083 MolPort-028-599-888 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C Occcccc6)occc6=O))cccccc6)C=CCO6)C)C InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 PWAACAMQKVIVPZ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID007804 CID_5470819 4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol corylifolin|corylifolin CID_5470819 CHEMBL1990546 C=CC(/C=C/c1ccc(cc1)O)(C)C C=CC/C=C/cccccc6))O)))))))C)C InChI=1S/C13H16O/c1-4-13(2,3)10-9-11-5-7-12(14)8-6-11/h4-10,14H,1H2,2-3H3/b10-9+ DKVQOAMBVKKPAM-MDZDMXLPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;c/C=C/C;cO IMPPAT3_PHYID007805 CID_155094 6-Prenylnaringenin 6-prenylnaringenin|naringenin,6-prenyl CID_155094 CHEBI:27566 ZINC000004098363 7342WYG80Y SCHEMBL145714 MolPort-039-339-002 CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C CC=CCccO)cccc6O))C=O)C[C@H]O6)cccccc6))O)))))))))))))))C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 YHWNASRGLKJRJJ-KRWDZBQOSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID007806 CID_193679 Isobavachin isobavachin|Isobavachin CID_193679 CHEMBL491534 ZINC000005430816 MolPort-006-668-563 CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))))))))C InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1 KYFBXCHUXFKMGQ-IBGZPJMESA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID007807 CID_6476086 Bakuchalcone bakuchalcone CID_6476086 MolPort-039-338-844 Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)CC(O2)C(O)(C)C Occcccc6))/C=C/C=O)cccccc6O))CCO5)CO)C)C InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+ ZRPXWNBCRBPVHB-WEVVVXLNSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)CCO2 cO;c/C=C/C(c)=O;cOC;CO IMPPAT3_PHYID007808 CID_5321790 Bavachromanol bavachromanol|bavachromanol CID_5321790 SCHEMBL14523859 Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C(C2)O)O Occcccc6))/C=C/C=O)cccccc6OCC)C)CC6)O))))))O InChI=1S/C20H20O5/c1-20(2)18(24)11-15-17(23)10-8-14(19(15)25-20)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+ UGEVDAKDRYGXKU-WEVVVXLNSA-N CC(CCC1CCCCC1)C1CCCC2CCCCC21 OC(CCC1CCCCC1)C1CCCC2CCCOC21 O=C(C=Cc1ccccc1)c1cccc2c1OCCC2 cO;c/C=C/C(c)=O;cOC;CO IMPPAT3_PHYID007809 CID_5318608 Isoneobavachalcone isoneobavachalcone|Isoneobavachalcone CID_5318608 ZINC000014612778 SCHEMBL16226404 COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O COcccO)ccc6C=O)/C=C/cccccc6))O))))))))))C=O InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ BEHXEFBQMCUZNX-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;cC=O IMPPAT3_PHYID007810 CID_5321800 Bavachromene bavachromene|bavachromene CID_5321800 CHEMBL448217 ZINC000013375725 SCHEMBL13535456 MolPort-039-338-849 Oc1ccc(cc1)/C=C/C(=O)c1cc2C=CC(Oc2cc1O)(C)C Occcccc6))/C=C/C=O)cccC=CCOc6cc%10O)))))C)C InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+ LYPURLGLYLCBSU-VMPITWQZSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cO;c/C=C/C(c)=O;cC=CC;cOC IMPPAT3_PHYID007811 CID_5316096 Corylidin corylidin|corylidin CID_5316096 Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1c(c2)OC(C(C1O)O)(C)C Occcccc6)occ5c=O)occ6cccc6)OCCC6O))O))C)C InChI=1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3 QYJUEWQOEZPDIA-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12 O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3 cO;coc;c=O;cOC;CO IMPPAT3_PHYID007812 CID_44257227 Corylinal corylinal|corylinal CID_44257227 ZINC000013408722 O=Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O O=Ccccccc6O))))ccoccc6=O))cccc6)O InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H RSDJURKESRJBKH-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cC=O;cO;coc;c=O IMPPAT3_PHYID007813 CID_5320052 Neobavachalcone neobavachalcone|Neobavachalcone CID_5320052 SCHEMBL16226968 O=Cc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1OC)O O=CcccC=O)/C=C/cccccc6))O))))))))ccc6OC))))O InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ CMPZYNFZRHFABH-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cC=O;c/C=C/C(c)=O;cO;cOC IMPPAT3_PHYID007814 CID_5320772 Psoralenol psoralenol|Psoralenol CID_5320772 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)CC(C(O2)(C)C)O Occcccc6)occc6=O))cccccc6)CCCO6)C)C))O InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3 IPXXMSXJVCGTCG-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCCO3)coc2ccccc12 cO;coc;c=O;cOC;CO IMPPAT3_PHYID007815 CID_3083848 Furo[2,3-f]chromen-7-one bakuchicin CID_3083848 CHEMBL499847 ZINC000033903696 79Z8P9F2HJ O=c1ccc2c(o1)ccc1c2occ1 O=ccccco6)cccc6occ5 InChI=1S/C11H6O3/c12-10-4-2-8-9(14-10)3-1-7-5-6-13-11(7)8/h1-6H HMUJHZNYHJMOHR-UHFFFAOYSA-N CC1CCC2C(CCC3CCCC32)C1 OC1CCC2C(CCC3CCOC32)O1 O=c1ccc2c(ccc3ccoc32)o1 c=O;coc IMPPAT3_PHYID007816 CID_5321811 Bavacoumestan A bavacoumestan a CID_5321811 Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C(C1)O)(C)C Occcccc6)oc=O)cc6occ5cccc6)OCCC6)O))C)C InChI=1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3 RPMMXKVPBSLSDA-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)CCCO4 cO;coc;c=O;cOC;CO IMPPAT3_PHYID007817 CID_5321820 Bavacoumestan B bavacoumestan b CID_5321820 Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C1)C(O)(C)C Occcccc6)oc=O)cc6occ5cccc6)OCC5)CO)C)C InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3 PUGPPUXRVZRDGR-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCCC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)CCO4 cO;coc;c=O;cOC;CO IMPPAT3_PHYID007818 CID_14630492 Sophoracoumestan A sophoracoumestan a|Sophoracoumestan A CID_14630492 CHEBI:166609 ZINC000014711585 Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C=C1)(C)C Occcccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3 JOMJKDWBAPDZIF-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID007819 CID_12304285 Isopsoralidin isopsoralidin CID_12304285 ZINC000013408699 Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1CCC(Oc1c2)(C)C Occcccc6)occ5c=O)occ6ccCCCOc6c%10)))C)C InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3 JWCDJOWFOVBBCP-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12 O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3 cO;coc;c=O;cOC IMPPAT3_PHYID007820 CID_42607530 2'-Hydroxy-5'-prenyl-4,4'-dimethoxychalcone 4-o-methylbavachalcone CID_42607530 CHEBI:85123 ZINC000059772640 COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)OC COcccO)ccc6CC=CC)C))))))C=O)/C=C/cccccc6))OC InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+ GCEGUTHXMYHGKF-XYOKQWHBSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;CC=C(C)C;c/C=C/C(c)=O IMPPAT3_PHYID007821 CID_15818782 12,13-Epoxybakuchiol 2,3-epoxybakuchiol CID_15818782 CHEMBL405046 C=C[C@@](/C=C/c1ccc(cc1)O)(CCC1OC1(C)C)C C=C[C@@]/C=C/cccccc6))O)))))))CCCOC3C)C))))))C InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1 WHJYECILXDIKJA-AVNQGEAYSA-N C1CCC(CCCCCC2CC2)CC1 C1CCC(CCCCCC2CO2)CC1 C(=Cc1ccccc1)CCCC1CO1 C=CC;c/C=C/C;cO;CC1OC1(C)C IMPPAT3_PHYID007822 CID_21636239 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone 2',4-dihydroxy-4'-methoxy-5'-formylchalcone|2',4'-dihydroxy-2,3',6'-trimethoxychalcone CID_21636239 ZINC000059773784 MolPort-023-298-868 COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1OC)O)OC COcccO)ccc6C=O)/C=C/cccccc6OC))))))))))))O))OC InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+ CRKKMWPCJTZZRE-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID007823 CID_638309 Coumestan coumestan CID_638309 CHEBI:72578 MT103Z562V SCHEMBL15864245 O=c1oc2ccccc2c2c1c1ccccc1o2 O=cocccccc6cc%10cccccc6o9 InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H JBIZUYWOIKFETJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 c=O;coc IMPPAT3_PHYID007824 CID_44229629 O-ethylbakuchiol o-ethylbakuchiol CID_44229629 CHEMBL260776 ZINC000029051567 CCOc1ccc(cc1)/C=C/[C@@](CCC=C(C)C)(C=C)C CCOcccccc6))/C=C/[C@@]CCC=CC)C)))))C=C))C InChI=1S/C20H28O/c1-6-20(5,15-8-9-17(3)4)16-14-18-10-12-19(13-11-18)21-7-2/h6,9-14,16H,1,7-8,15H2,2-5H3/b16-14+/t20-/m1/s1 YMUXTTVGTPYRPO-KETLNSEPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C;CC=C(C)C;C=CC IMPPAT3_PHYID007825 CID_44147684 (2S)-2-[(2S,3R)-2-(hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one silymarin|Silymarin CID_44147684 OC[C@@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1Oc2cc(O)cc(c2C(=O)C1O)O OC[C@@H]Occcccc6O[C@@H]%10cccccc6)OC)))O)))))))))[C@@H]OcccO)ccc6C=O)C%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23?,24+,25-/m0/s1 SEBFKMXJBCUCAI-VGHNRKBZSA-N CC1CC(C2CCC3CCC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OCC(C4CCCCC4)OC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID007826 CID_5889042 Isobavachromene isobavachromene|lonchocarpin,4-hydroxy CID_5889042 CHEMBL362378 ZINC000014557836 D6S8A779IY SCHEMBL19960679 MolPort-003-804-213 Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C Occcccc6))/C=C/C=O)cccccc6O))C=CCO6)C)C InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ IQHPDUUSMBMDGN-WEVVVXLNSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cO;c/C=C/C(c)=O;cC=CC;cOC IMPPAT3_PHYID007827 CHEMSPIDER_10283613 Psoracinol Psoracinol CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCCC1(C)C)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)[C@@H]O)C[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H50O/c1-19(2)20-12-15-27(5)16-17-29(7)21(25(20)27)10-11-22-28(6)14-9-13-26(3,4)23(28)18-24(31)30(22,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29+,30-/m0/s1 COZWQKINLFNUFQ-UACPZPFXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID007828 CID_10980538 Plicadin plicadin|Plicadin CID_10980538 ZINC000014660140 Oc1ccc2c(c1)oc1c2c(=O)oc2c1ccc1c2C=CC(O1)(C)C Occcccc6)occ5c=O)occ6cccc6C=CCO6)C)C InChI=1S/C20H14O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,21H,1-2H3 SPBFWPDNBGDCCJ-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CC3CCCCC3C12 OC1OC2C3CCCOC3CCC2C2OC3CCCCC3C12 O=c1oc2c3c(ccc2c2oc4ccccc4c12)OCC=C3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID007829 CID_15730631 Plicatin A plicatin a|Plicatin A CID_15730631 ZINC000238775575 COC(=O)/C=C/c1ccc(c(c1)C[C@H](C(=C)C)O)O COC=O)/C=C/cccccc6)C[C@H]C=C)C))O))))O InChI=1S/C15H18O4/c1-10(2)14(17)9-12-8-11(4-6-13(12)16)5-7-15(18)19-3/h4-8,14,16-17H,1,9H2,2-3H3/b7-5+/t14-/m1/s1 ROCPNNHDHKREAV-HZRUHFOJSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;C=C(C)C;CO;cO IMPPAT3_PHYID007830 CID_6438704 Plicatin B plicatin b|Plicatin B CID_6438704 CHEMBL451699 SCHEMBL1227605 COC(=O)/C=C/c1ccc(c(c1)CC=C(C)C)O COC=O)/C=C/cccccc6)CC=CC)C)))))O InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+ LZEOAWXRNGQEHO-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;CC=C(C)C;cO IMPPAT3_PHYID007831 CID_15601950 3-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)- 3-p-menthen-7-al CID_15601950 T7QZ3GA2CW SCHEMBL4451624 MolPort-022-367-947 O=CC1CCC(=CC1)C(C)C O=CCCCC=CC6))CC)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h5,7-9H,3-4,6H2,1-2H3 MGJVBPPEWVKZTN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID007832 CID_6026790 Diacylglycerol diacylglycerol CID_6026790 CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCC/C=C/CCCCCCCC)))))))))))))))))))CO InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+ YEJYLHKQOBOSCP-ISLYRVAYSA-N CO;COC(C)=O;C/C=C/C IMPPAT3_PHYID007833 CID_25203017 [1-Hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadeca-9,12-dienoate digalactosyldiacylglycerol|digalactosyldiacyl glycerol CID_25203017 CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCC=CCC=CCCCCC)))))))))))))))))))COCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3 QZXMUPATKGLZAP-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 COC(C)=O;CC=CC;COC(C)OC;CO IMPPAT3_PHYID007834 CID_6973 5-Methylsalicylic acid monogalactosylmonoacy-glycerol CID_6973 CHEMBL1161012 ZINC000000388280 6GAI2MTV5V SCHEMBL127149 MolPort-001-766-714 Cc1ccc(c(c1)C(=O)O)O Ccccccc6)C=O)O)))O InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) DLGBEGBHXSAQOC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID007835 CID_7465 4-Isopropylphenol p-isopropylphenol CID_7465 CHEMBL29966 CHEBI:167172 ZINC000001577074 9F59JOO816 SCHEMBL28954 MolPort-001-759-954 CC(c1ccc(cc1)O)C CCcccccc6))O)))))C InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 YQUQWHNMBPIWGK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID007836 CID_167602 Nonylglyoxal trans-10-methyldecalone CID_167602 SCHEMBL1562758 CCCCCCCCCC(=O)C=O CCCCCCCCCC=O)C=O InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-11(13)10-12/h10H,2-9H2,1H3 MAIYNPKSRZDSSQ-UHFFFAOYSA-N CC(=O)C=O IMPPAT3_PHYID007837 CID_15624 2-Allylphenol 2-allylphenol CID_15624 CHEMBL1229950 CHEBI:39826 ZINC000001576883 O04F145ZJZ SCHEMBL160157 MolPort-001-766-686 C=CCc1ccccc1O C=CCcccccc6O InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 QIRNGVVZBINFMX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO IMPPAT3_PHYID007838 CID_129847841 alpha-Thujenal α-thujenal CID_129847841 O=CC1C=C(C2C1(C2)C(C)C)C O=CCC=CCC5C3)CC)C))))C InChI=1S/C11H16O/c1-7(2)11-5-10(11)8(3)4-9(11)6-12/h4,6-7,9-10H,5H2,1-3H3 GXVIUCBGLYAPLV-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=O;CC=C(C)C IMPPAT3_PHYID007839 CID_9834009 (7,7-Dimethylbicyclo[4.1.0]hept-2-en-3-yl)methanol 2-caren-10-ol CID_9834009 SCHEMBL1071437 OCC1=CC2C(CC1)C2(C)C OCC=CCCCC6))C3C)C InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h5,8-9,11H,3-4,6H2,1-2H3 NATPOHWVZBGQEV-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CO;CC=C(C)C IMPPAT3_PHYID007840 CID_637313 (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one cuminoside a CID_637313 OC[C@H]1O[C@H](O[C@@]2(C)CCC3=C(C)C(=O)O[C@H]3[C@H]3[C@@H]2CC=C3C)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@@]C)CCC=CC)C=O)O[C@H]5[C@H][C@@H]%10CC=C5C)))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 WHKZFBZPPKMCMS-DALAPOTLSA-N CC1CC2CCC(CC3CCCCC3)C3CCCC3C2C1 OC1CC2CCC(OC3CCCCO3)C3CCCC3C2O1 O=C1C=C2CCC(OC3CCCCO3)C3CC=CC3C2O1 CO;CO[C@H](C)OC;CC1=C(C)C(=O)OC1;CC=C(C)C IMPPAT3_PHYID007841 CID_398941 Dithymoquinone dithymoquinone|nigellone|Nigellone CID_398941 CC(C1=CC(=O)C2(C(C1=O)C1(C2C(=O)C(=CC1=O)C(C)C)C)C)C CCC=CC=O)CCC6=O))CC4C=O)C=CC6=O)))CC)C)))))C)))C)))))C InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3 FPRGRROJPRIHJP-UHFFFAOYSA-N CC1CCC(C)C2C1C1C(C)CCC(C)C21 OC1CCC(O)C2C1C1C(O)CCC(O)C21 O=C1C=CC(=O)C2C1C1C(=O)C=CC(=O)C21 CC1=CC(=O)CCC1=O IMPPAT3_PHYID007842 CID_637312 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol methyl beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside CID_637312 CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@]([C@@H]2O)(O)CO)[C@@H]([C@@H]([C@@H]1O)O)O CO[C@@H]O[C@@H]CO[C@@H]OC[C@@][C@@H]5O))O)CO))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C12H22O10/c1-19-10-8(16)7(15)6(14)5(22-10)2-20-11-9(17)12(18,3-13)4-21-11/h5-11,13-18H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11+,12-/m0/s1 FZALMFVOUJCZLO-DZCYRZCHSA-N C1CCC(CCC2CCCC2)CC1 C1CCC(COC2CCCO2)OC1 C1CCC(COC2CCCO2)OC1 CO[C@@H](C)OC;CO IMPPAT3_PHYID007843 CID_95779 Thymohydroquinone thymohydroquinone|Thymohydroquinone|thymoquinol|thymohydoro quinone|thymohydroquinone (a)|thymohydro quinone|Thymohydroquinone CID_95779 CHEMBL4204349 ZINC000100292063 1C2ICM1R8V SCHEMBL69082 MolPort-002-045-689 CC(c1cc(O)c(cc1O)C)C CCcccO)ccc6O)))C)))))C InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 OQIOHYHRGZNZCW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID007844 CID_9171 Chrysene chrysene CID_9171 CHEMBL85685 CHEBI:51687 ZINC000001693315 084HCM49PT SCHEMBL27115 MolPort-001-785-710 c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 cccccc6)cccccc6cc%10)))cccc6 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 c1ccc2c(c1)ccc1c3ccccc3ccc21 IMPPAT3_PHYID007845 CID_10820 4-Isopropylbenzoic acid cumic acid|cuminic acid|Cumic acid|cuminic acid CID_10820 CHEMBL116158 CHEBI:28122 ZINC000000151915 6LP0WTM1JB SCHEMBL105270 MolPort-000-490-659 CC(c1ccc(cc1)C(=O)O)C CCcccccc6))C=O)O))))))C InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) CKMXAIVXVKGGFM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID007846 CID_1175 Uric acid uric acid CID_1175 CHEMBL792 CHEBI:62589 ZINC000002041003 268B43MJ25 SCHEMBL7933 MolPort-046-938-075 O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O O=c[nH]cc[nH]5)[nH]c=O)[nH]c6=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N CC1CC(C)C2CC(C)CC2C1 OC1NC(O)C2NC(O)NC2N1 O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 c=O;c[nH]c IMPPAT3_PHYID007847 CID_5318537 6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one isocryptomerin|Isocryptomerin CID_5318537 CHEMBL3589108 ZINC000085509408 SCHEMBL13485651 COc1cc2oc(cc(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O)c1ccc(cc1)O COcccoccc=O)c6cc%10Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O)))))cccccc6))O InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3 PTKBMDRXKOIHCA-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12 cO;cOC;coc;c=O;cOc IMPPAT3_PHYID007848 CID_102146779 Cunninghamic acid A cunninghamic acid a|Cunninghamic acid A CID_102146779 C=CC1(CCC=C(C1)/C=C/C1C(=C)CCC2C1(C)CCCC2(C)C(=O)O)/C=C/C1C(=C)CCC2C1(C)CCCC2(C)C(=O)O C=CCCCC=CC6)/C=C/CC=C)CCCC6C)CCCC6C)C=O)O))))))))))))))))))/C=C/CC=C)CCCC6C)CCCC6C)C=O)O InChI=1S/C40H56O4/c1-8-40(25-19-31-28(3)14-18-33-37(31,5)21-11-23-39(33,7)35(43)44)24-9-12-29(26-40)15-16-30-27(2)13-17-32-36(30,4)20-10-22-38(32,6)34(41)42/h8,12,15-16,19,25,30-33H,1-3,9-11,13-14,17-18,20-24,26H2,4-7H3,(H,41,42)(H,43,44)/b16-15+,25-19+ YYXHOWXUYGQYQE-OSTGZTDHSA-N CC1CCC2CCCCC2C1CCC1CCCC(CCC2C(C)CCC3CCCCC32)C1 CC1CCC2CCCCC2C1CCC1CCCC(CCC2C(C)CCC3CCCCC32)C1 C=C1CCC2CCCCC2C1C=CC1=CCCC(C=CC2C(=C)CCC3CCCCC32)C1 C=CC;CC=C(/C=C/C)C;CC(=O)O;C=C(C)C;C/C=C/C IMPPAT3_PHYID007849 CID_101670394 Bakerol bakerol CID_101670394 C[C@@H]1CC[C@@H]2[C@@]31CC[C@@H]([C@]3(O)OC2(C)C)C C[C@@H]CC[C@@H][C@]5CC[C@@H][C@]5O)OC8C)C))))C InChI=1S/C14H24O2/c1-9-5-6-11-12(3,4)16-14(15)10(2)7-8-13(9,11)14/h9-11,15H,5-8H2,1-4H3/t9-,10+,11+,13+,14+/m1/s1 GRRIYLFQXHZWQR-BDWDCIJZSA-N C1CC2CCC3CCCC23C1 C1CC2COC3CCCC23C1 C1CC2COC3CCCC23C1 CO[C@](O)(C)C IMPPAT3_PHYID007850 CID_13969536 Isopimara-7,15-diene isopimaradiene CID_13969536 CHEBI:52280 SCHEMBL17375882 C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 C=C[C@@]C)CC[C@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C6 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1 VCOVNILQQQZROK-QGZVKYPTSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C IMPPAT3_PHYID007851 CID_326995 (+)-Totarol trans-totarol CID_326995 CHEMBL1999971 SCHEMBL1839596 CC(c1c(O)ccc2c1CCC1C2(C)CCCC1(C)C)C CCccO)cccc6CCCC6C)CCCC6C)C)))))))))))))))C InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3 ZRVDANDJSTYELM-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cO IMPPAT3_PHYID007852 CID_91750096 Juniper cedrol juniper cedrol b|juniper cedrol CID_91750096 C[C@@H]1CCC2[C@]31CC[C@@H]([C@](C3)(C)O)C2(C)C C[C@@H]CCC[C@@]5CC[C@@H][C@]C6)C)O))C6C)C InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)11-7-8-15(10,12)9-14(11,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12?,14-,15-/m1/s1 NCTNPEDWZJKLLV-CNJGIHLQSA-N C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 CO IMPPAT3_PHYID007853 CID_11220007 Isoabienol isoabienol CID_11220007 CHEMBL2228954 ZINC000004073913 SCHEMBL20640862 MolPort-002-524-392 C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C C=CC=C)CC[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1 JTWQQJDENGGSBJ-KVPLUYHFSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=CC(=C)C;CO IMPPAT3_PHYID007854 CID_91749682 alpha-Duprezianene α-duprezianene CID_91749682 CC1=C[C@]23CC[C@@H]1C(C3CC[C@H]2C)(C)C CC=C[C@@]CC[C@@H]6CC6CC[C@H]9C)))))C)C InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15-/m1/s1 RXIZECQHNGXURN-RLCAUIQDSA-N C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 C1=CC23CCCC2CC1CC3 CC(=CC)C IMPPAT3_PHYID007855 CID_25147318 Bicyclo(3.1.0)hex-2-ene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl- sesquithujene|Sesquithujene CID_25147318 ZINC000100823531 9M2W4F21JY CC(=CCC[C@H]([C@@]12CC=C([C@H]2C1)C)C)C CC=CCC[C@H][C@]CC=C[C@H]5C6))C)))))C)))))C InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m1/s1 UCQHFDKBUHCAFR-RBSFLKMASA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=C(C)C IMPPAT3_PHYID007856 CID_14037349 (+)-alpha-Barbatene α-barbatene|(+)-alpha-Barbatene CID_14037349 CHEBI:61690 ZINC000064634153 CC1=CC[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)C CC=CC[C@@]C[C@H]6[C@]C)CCC[C@]85C))))))))C InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 RMKQBFUAKZOVPQ-APIJFGDWSA-N C1CC2CC(C1)C1CCCC21 C1CC2CC(C1)C1CCCC21 C1=CC2CC(C1)C1CCCC21 CC=C(C)C IMPPAT3_PHYID007857 CID_14830703 Isobazzanene isobazzanene CID_14830703 ZINC000062237763 CC1=CC[C@](CC1)(C)C1=CCCC1(C)C CC=CC[C@]CC6))C)C=CCCC5C)C InChI=1S/C15H24/c1-12-7-10-15(4,11-8-12)13-6-5-9-14(13,2)3/h6-7H,5,8-11H2,1-4H3/t15-/m0/s1 WUOZOSFJWTXTKG-HNNXBMFYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 C1=CCC(C2=CCCC2)CC1 CC=C(C)C IMPPAT3_PHYID007858 CID_6428961 Thujopsadiene thujopsadiene CID_6428961 CC1=CCC2(C3(C1C3)C(C)(C)C=CC2)C CC=CCCCC6C3))CC)C)C=CC6)))))C InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3 HIRCZOSUMSSTDU-UHFFFAOYSA-N C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 C1=CCC23CC2C=CCC3C1 CC=C(C)C;CC=CC IMPPAT3_PHYID007859 CID_91748861 11alphaH-Himachal-4-en-1beta-ol 11-αh-himachala-1,4-diene CID_91748861 CC1C[C@@H](O)[C@@H]2C(=C1)C(C)(C)CCCC2C CCC[C@@H]O)[C@@H]C=C6)CC)C)CCCC7C InChI=1S/C15H26O/c1-10-8-12-14(13(16)9-10)11(2)6-5-7-15(12,3)4/h8,10-11,13-14,16H,5-7,9H2,1-4H3/t10?,11?,13-,14+/m1/s1 ORJBXKUKZNDFLV-QUINOFQRSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=C2CCCCCC2CCC1 CO;CC=C(C)C IMPPAT3_PHYID007860 CID_15409431 Pseudowiddrene pseudowiddrene|Pseudowiddrene CID_15409431 ZINC000085811770 CC1=CC[C@@]2(C(=CCCC2(C)C)CC1)C CC=CC[C@@]C=CCCC6C)C)))))CC7)))C InChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1 HIGJBMFZAPBLEG-OAHLLOKOSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CCC2CCCC=C2CC1 CC=C(C)C IMPPAT3_PHYID007861 CID_14830706 1-Methyl-4-(1,2,2-trimethylcyclopentyl)-1,4-cyclohexadiene γ-cuprenene|gamma-Cuprenene CID_14830706 CC1=CCC(=CC1)C1(C)CCCC1(C)C CC=CCC=CC6))CC)CCCC5C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3 MDJJOJZGNNCGHU-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 C1=CCC(C2CCCC2)=CC1 CC=C(C)C IMPPAT3_PHYID007862 CID_16479 1,4,6-Trimethylnaphthalene 1,4,6-trimethyl naphthalene CID_16479 ZINC000001592369 QZR768DQFJ SCHEMBL4888023 Cc1ccc2c(c1)c(C)ccc2C Ccccccc6)cC)ccc6C InChI=1S/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3 VGKRZAKNKJAKDN-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID007863 CID_73802830 (3R,3aR,7S,8aS)-3,6,8,8-Tetramethyl-4,7,8,8a-tetrahydro-1H-3a,7-methanoazulen-2(3H)-one 2-epi-α-cedren-3-one CID_73802830 O=C1CC2C3(C1C)CC=C(C(C2(C)C)C3)C O=CCCCC5C))CC=CCC7C)C))C6))C InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-11,13H,6-8H2,1-4H3 QGZLQHVSALKXDZ-UHFFFAOYSA-N CC1CC2CC3CCCC2(C1)C3 OC1CC2CC3CCCC2(C1)C3 O=C1CC2CC3C=CCC2(C1)C3 CC(=O)C;CC=C(C)C IMPPAT3_PHYID007864 CID_15275826 alpha-Longipinen-12-ol α-longipinen-12-ol CID_15275826 ZINC000085997801 OCC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(C)C OCC=CC[C@@H][C@@H][C@H]6[C@@]4C)CCCC7C)C InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(9-16)12(15)13(11)14/h5,11-13,16H,4,6-9H2,1-3H3/t11-,12+,13-,15+/m1/s1 HKKXAOUJPSHXPX-COMQUAJESA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1=CC2C3CCCCC2C3C1 CO;CC=C(C)C IMPPAT3_PHYID007865 CID_13893399 Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)- 3-Thujopsanone|Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)- CID_13893399 SCHEMBL20024360 O=C1C[C@]2(C)CCCC([C@@]32[C@H]([C@@H]1C)C3)(C)C O=CC[C@]C)CCCC[C@]6[C@H][C@@H]%10C))C3)))C)C InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1 LFWRAJWJODKLTN-GVARAGBVSA-N CC1CC2CCCCC23CC3C1 OC1CC2CCCCC23CC3C1 O=C1CC2CCCCC23CC3C1 CC(=O)C IMPPAT3_PHYID007866 CID_91753598 Junicedranol Junicedranol|Junicedranol CID_91753598 O[C@@H]1C[C@]23[C@@](C1(C)CC2)(C)CCCC3(C)C O[C@@H]C[C@][C@@]C5C)CC5)))C)CCCC6C)C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)13(3)8-9-15(12,14)10-11(13)16/h11,16H,5-10H2,1-4H3/t11-,13?,14+,15-/m1/s1 LKUBLENFVRHTGX-HYIGYNPQSA-N C1CCC23CCC(CC2)C3C1 C1CCC23CCC(CC2)C3C1 C1CCC23CCC(CC2)C3C1 CO IMPPAT3_PHYID007867 CID_11481130 Mayurone mayurone|(1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one CID_11481130 O=C1C=C[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C O=CC=C[C@@][C@][C@@H]6C3))CC)C)CCC6)))))C InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m1/s1 MPIBOQKDJNGGSK-LERXQTSPSA-N CC1CCC2CCCCC23CC13 OC1CCC2CCCCC23CC13 O=C1C=CC2CCCCC23CC13 CC=CC(=O)C IMPPAT3_PHYID007868 CID_122403897 Cuparenal cuparenal CID_122403897 O=CC1CC([C@@H](C1C)C)c1ccc(cc1)C O=CCCC[C@@H]C5C))C))cccccc6))C InChI=1S/C15H20O/c1-10-4-6-13(7-5-10)15-8-14(9-16)11(2)12(15)3/h4-7,9,11-12,14-15H,8H2,1-3H3/t11?,12-,14?,15?/m1/s1 URCWBFBCOKIMME-ISELTILSSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 CC=O IMPPAT3_PHYID007869 CID_6431125 Abieta-8,12-diene abieta-8,12-diene|(abieta-8,12-diene) CID_6431125 CC(C1=CCC2=C(C1)CCC1[C@]2(C)CCCC1(C)C)C CCC=CCC=CC6)CCC[C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18?,20-/m1/s1 BGVUIJDZTQIJIO-ROPPNANJSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CCC2=C(C1)CCC1CCCCC21 CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID007870 CID_10978982 6,7-Dehydroferruginol 6,7-dehydro-ferruginol CID_10978982 CHEMBL3093126 ZINC000013302909 MolPort-039-338-830 CC(c1cc2C=C[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C CCcccC=C[C@@H][C@]c6cc%10O))))C)CCCC6C)C))))))))))))C InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3/t18-,20+/m0/s1 NCHINJPZLGMLCY-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2CCCCC2c2ccccc21 cO;cC=CC IMPPAT3_PHYID007871 CID_349315 Torulosol torulosol|18-Hydroxymanool CID_349315 MolPort-000-124-379 C=CC(CCC1C(=C)CCC2C1(C)CCCC2(C)CO)(O)C C=CCCCCC=C)CCCC6C)CCCC6C)CO))))))))))))))O)C InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3 IERFAZQCIAZODG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CO IMPPAT3_PHYID007872 CID_12338 Butyl methyl ether butyl methyl ether CID_12338 ZINC000002031625 SCHEMBL8774 CCCCOC CCCCOC InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 CXBDYQVECUFKRK-UHFFFAOYSA-N COC IMPPAT3_PHYID007873 CID_6428412 cis-Muurol-5-en-4-beta-ol cis-muurol-5-en-4β-ol|cis-muurol-5en-4-β-ol|cis-Muurol-5-en-4-beta-ol CID_6428412 CC1CCC2C(=C1)[C@](O)(CC[C@@H]2C)C(C)C CCCCCC=C6)[C@]O)CC[C@@H]6C))))CC)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-13,16H,5-8H2,1-4H3/t11?,12-,13?,15-/m0/s1 UAJHVFUBIKCODA-GWIFJHRUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;CC=C(C)C IMPPAT3_PHYID007874 CID_561871 Umbellulol umbellulol CID_561871 CC1=CC(C2(C1C2)C(C)C)O CC=CCCC5C3))CC)C)))O InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3 OJTQGSSVGDYALN-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID007875 CID_21116838 (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl acetate cis-acetoxylinalool oxide|(3R,6R)-Linalool oxide acetate CID_21116838 C=C[C@@]1(C)CC[C@H](C(O1)(C)C)OC(=O)C C=C[C@@]C)CC[C@H]CO6)C)C))OC=O)C InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1 IRWLDXUJBJPFNV-PWSUYJOCSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C=CC;COC;CC(=O)OC IMPPAT3_PHYID007876 CID_16670 Heptyl propionate heptyl propanoate CID_16670 ZINC000002038772 SCHEMBL1471551 CCCCCCCOC(=O)CC CCCCCCCOC=O)CC InChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3 BGYICJVBGZQOCY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007877 CID_529496 2-Heptyl butyrate 2-heptyl butyrate CID_529496 BFT3C3F90P SCHEMBL8362073 MolPort-047-595-155 CCCCCC(OC(=O)CCC)C CCCCCCOC=O)CCC)))))C InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 GTKUPJHQSAPWLL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007878 CID_67406 M-Tolyl acetate m-cresol acetate CID_67406 CHEMBL447986 CHEBI:134772 ZINC000004284473 73UDH1DF0R SCHEMBL280618 MolPort-003-921-370 CC(=O)Oc1cccc(c1)C CC=O)Occcccc6)C InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 OTGAHJPFNKQGAE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID007879 CID_75766 1-Pentanone, 1-(4-hydroxyphenyl)- p-valerylphenol CID_75766 CHEMBL441370 ZINC000001681257 RFV916NJJ6 SCHEMBL420677 MolPort-001-791-394 CCCCC(=O)c1ccc(cc1)O CCCCC=O)cccccc6))O InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3 ZKCJJGOOPOIZTE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID007880 CID_20205 5-Hydroxypentanal pentanal (5-hydroxy) CID_20205 ZINC000001690994 SCHEMBL196890 MolPort-001-781-605 OCCCCC=O OCCCCC=O InChI=1S/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2 CNRGMQRNYAIBTN-UHFFFAOYSA-N CO;CC=O IMPPAT3_PHYID007881 CID_10369 Cyclohexene, 4-methyl-1-(1-methylethyl)- 3-p-menthene|4-methyl-1-(1-methylethyl)-cyclohexene|menthene (3-p)|p-menth-3-ene CID_10369 CHEBI:88834 SCHEMBL4582309 CC1CCC(=CC1)C(C)C CCCCC=CC6))CC)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3 YYCPSEFQLGXPCO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C IMPPAT3_PHYID007882 CID_90787 5-Methylheptan-3-one oxime stemone CID_90787 XHN6C9A7U3 CCC(CC(=NO)CC)C CCCCC=NO))CC))))C InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7,10H,4-6H2,1-3H3 CBVWMGCJNPPAAR-UHFFFAOYSA-N CC(C)=NO IMPPAT3_PHYID007883 CID_8991 2-Hydroxy-3-methoxybenzaldehyde vanilin (ortho) CID_8991 CHEMBL13859 CHEBI:78339 ZINC000000096615 008LR748FI SCHEMBL16004 MolPort-000-871-182 COc1cccc(c1O)C=O COcccccc6O))C=O InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3 JJVNINGBHGBWJH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;cC=O IMPPAT3_PHYID007884 CID_110923 3-(4-Methylcyclohex-3-en-1-yl)butanal limonene aldehyde CID_110923 CHEBI:171824 SCHEMBL229476 O=CCC(C1CCC(=CC1)C)C O=CCCCCCC=CC6))C)))))C InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3 VJYFMQREUJXCQV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID007885 CID_557222 Furfuryl hexanoate furfuryl hexanoatae|furfuryl hexanoate CID_557222 ZINC000002557904 SCHEMBL8579272 CCCCCC(=O)OCc1ccco1 CCCCCC=O)OCcccco5 InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3 IBIDUABZZSJJNF-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC(C)=O;coc IMPPAT3_PHYID007886 CID_28358 Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester menthyl lactate CID_28358 CHEBI:174175 SCHEMBL81703 MolPort-003-855-673 CC1CCC(C(C1)OC(=O)C(O)C)C(C)C CCCCCCC6)OC=O)CO)C)))))CC)C InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3 UJNOLBSYLSYIBM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O;CO IMPPAT3_PHYID007887 CID_15586712 Isopimara-7,15-dienol isopimarol CID_15586712 CHEBI:52484 ZINC000034594502 C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 C=C[C@@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC[C@@]6C)CO))))))))))C6 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 DUEINKIQNGZKPL-VYJAJWGXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID007888 CID_15558517 [1S,8aalpha,(+)]-Decahydro-5beta-[(E)-5-hydroxy-3-methyl-3-pentenyl]-1,4abeta-dimethyl-6-methylene-1-naphthale agathadiol CID_15558517 ZINC000031155737 OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)\C OC/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)CO))))))))))))))\C InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1 MJHWZTRFACWHTA-AKZLODSSSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID007889 CID_15559800 Agatholal agatholal CID_15559800 ZINC000031155745 MolPort-035-705-927 OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)\C OC/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O))))))))))))))\C InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1 FSLWKIHHQUNBQK-AKZLODSSSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C/C=C(/C)C;C=C(C)C;CC=O IMPPAT3_PHYID007890 CID_637125 trans-Communic acid communic acid CID_637125 CHEMBL498097 ZINC000032296560 SCHEMBL2406902 MolPort-029-887-059 C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C C=C/C=C/C[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1 YGBZFOQXPOGACY-VWVSFFKRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C/C(C)=C/C;C=C(C)C;CC(=O)O IMPPAT3_PHYID007891 CID_44584269 Cupressicacid cupressic acid|Cupressic acid CID_44584269 CHEMBL457163 ZINC000040848442 C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)(O)C C=C[C@@]CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))O)C InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1 LMODNMXJBXUOQF-ZRSLWSEBSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID007892 CID_12442761 Sempervirol sempervirol|Sempervirol CID_12442761 CHEMBL1097038 ZINC000014695570 SCHEMBL10524412 CC(c1cc2c(cc1O)CC[C@@H]1[C@]2(C)CCCC1(C)C)C CCcccccc6O)))CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C InChI=1S/C20H30O/c1-13(2)15-12-16-14(11-17(15)21)7-8-18-19(3,4)9-6-10-20(16,18)5/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 RSIJAQZNHHXEJZ-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cO IMPPAT3_PHYID007893 CID_101306776 Torulosal torulosal|Torulosal CID_101306776 ZINC000238757537 C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)(O)C C=C[C@@]CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O))))))))))))))O)C InChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,16-17,22H,1-2,7-13H2,3-5H3/t16-,17-,18+,19-,20+/m0/s1 GLJXUJMLZHNKJU-UHZRXMQZSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CC=O;CO IMPPAT3_PHYID007894 CID_5316209 (1R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene beta-acoradiene|beta-Acoradiene|beta-acoradiene CID_5316209 CC1=CCC2(CC1)[C@H](C)CCC2C(=C)C CC=CCCCC6))[C@H]C)CCC5C=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14?,15?/m1/s1 DVBSKQAFCDJNSL-WLYUNCDWSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID007895 CID_11700871 Hinokione hinokione CID_11700871 ZINC000013302138 CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C)C CCcccCC[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C))))))))))))C InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3/t17-,20+/m0/s1 QBSIRAFQXBAHET-FXAWDEMLSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCCC32)C1 O=C1CCC2c3ccccc3CCC2C1 CC(=O)C;cO IMPPAT3_PHYID007896 CID_11469190 2,2,5-Trimethylcyclohept-4-en-1-ol karahanaenol|Karahanaenol CID_11469190 CC1=CCC(C(CC1)O)(C)C CC=CCCCCC7))O))C)C InChI=1S/C10H18O/c1-8-4-5-9(11)10(2,3)7-6-8/h6,9,11H,4-5,7H2,1-3H3 VKAFINVFYIQQEY-UHFFFAOYSA-N C1CCCCCC1 C1CCCCCC1 C1=CCCCCC1 CO;CC=C(C)C IMPPAT3_PHYID007897 CID_88268 2,2,5-Trimethyl-4-cyclohepten-1-one karahanaenone|Karahanaenone|karahanaenone (a) CID_88268 ZINC000005457406 SCHEMBL7632538 CC1=CCC(C(=O)CC1)(C)C CC=CCCC=O)CC7)))C)C InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3 SKKTZNHVYFHGDC-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=C1CCC=CCC1 CC=C(C)C;CC(=O)C IMPPAT3_PHYID007898 CID_13797568 Nonacosane-5,10-diol nonacosane-5,10-diol|Nonacosane-5,10-diol CID_13797568 SCHEMBL546841 CCCCCCCCCCCCCCCCCCCC(CCCCC(CCCC)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))O))))))O InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(31)27-23-22-26-28(30)24-6-4-2/h28-31H,3-27H2,1-2H3 DOWKETVLGQEPMI-UHFFFAOYSA-N CO IMPPAT3_PHYID007899 CID_22295782 Totarolone totarolone CID_22295782 ZINC000014768486 O=C1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1C(C)C)O)C O=CCC[C@][C@H]C6C)C))CCcc6cccc6CC)C)))O)))))))))C InChI=1S/C20H28O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1 AOHUEFCBXPOOLQ-OXJNMPFZSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCCC32)C1 O=C1CCC2c3ccccc3CCC2C1 CC(=O)C;cO IMPPAT3_PHYID007900 CID_92221 (+)-Camphene d-camphene CID_92221 CHEMBL510535 CHEBI:20 ZINC000001673034 0074597P6R SCHEMBL8819262 C=C1[C@H]2CC[C@@H](C1(C)C)C2 C=C[C@H]CC[C@@H]C6C)C))C5 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 CRPUJAZIXJMDBK-DTWKUNHWSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C IMPPAT3_PHYID007901 CID_79022 Cyclofenchene cyclofenchene|Cyclofenchene CID_79022 SCHEMBL21925072 CC1(C)C2CC3C1C3(C2)C CCC)CCCC5C3C6)C InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3 NZXWDTCLMXDSHY-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 IMPPAT3_PHYID007902 CID_77783 4-Isopropylanisole p-isopropyl anisole|p-isopropylanisole CID_77783 ZINC000002560566 SCHEMBL84040 MolPort-001-769-779 COc1ccc(cc1)C(C)C COcccccc6))CC)C InChI=1S/C10H14O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-8H,1-3H3 JULZQKLZSNOEEJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID007903 CID_16537 Terpinyl formate α-terpinyl formate|terpinyl formate CID_16537 CHEMBL4162810 CHEBI:168454 GTJ0954O31 SCHEMBL561372 O=COC(C1CCC(=CC1)C)(C)C O=COCCCCC=CC6))C)))))C)C InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3 IPYLQIQMGUZFCK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC=O;CC=C(C)C IMPPAT3_PHYID007904 CID_527286 Citronellyl octanoate citronellyl octanoate|citronellyl caprylate CID_527286 SCHEMBL2171493 CCCCCCCC(=O)OCCC(CCC=C(C)C)C CCCCCCCC=O)OCCCCCC=CC)C)))))C InChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3 RDBWSCQYUJLRGB-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID007905 CID_6708604 Totarol methyl ether totarol,methyl ether CID_6708604 COc1ccc2c(c1C(C)C)CCC1[C@]2(C)CCCC1(C)C COcccccc6CC)C)))CCC[C@]6C)CCCC6C)C InChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18?,21-/m1/s1 DORDKDUSCNWFPJ-BDPMCISCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cOC IMPPAT3_PHYID007906 CID_91747131 13(16),14-Labdien-8-ol 13(16),14-labdien-8-ol CID_91747131 C=CC(=C)CC[C@@H]1[C@H](C)C(O)CC2[C@@]1(C)CCCC2(C)C C=CC=C)CC[C@@H][C@H]C)CO)CC[C@@]6C)CCCC6C)C InChI=1S/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1 QOHASKVMQCQLLB-PELKOZEMSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=CC(=C)C;CO IMPPAT3_PHYID007907 CID_6325794 Quercetin-3-O-alpha-L-rhamnopyranoside quercetin-3-o-alpha-l-rhamnopyranoside|quercetin-3-o-α-l-rhamnopyranoside CID_6325794 ZINC000009147120 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-OQCXDQQJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID007908 CID_7591 Ethyl N-phenylcarbamate phenylurethan|Phenylurethan CID_7591 CHEMBL2235373 ZINC000012416739 TWP7W286IF SCHEMBL264865 MolPort-001-798-205 CCOC(=O)Nc1ccccc1 CCOC=O)Ncccccc6 InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11) LBKPGNUOUPTQKA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC(=O)OC IMPPAT3_PHYID007909 CID_135407639 Methyl pheophorbide a Methyl pheophorbide a|methyl pheophorbide a|Methyl pheophorbide a CID_135407639 Molport-051-861-176 COC(=O)CC[C@H]1[C@H](C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=C(C6=C([C@@H](/C(=C\1/N2)/C6=N5)C(=O)OC)O)C)/C(=C4C)CC)/C(=C3C)C=C COC=O)CC[C@H][C@H]C)/C=C/C=N/C=C\C=N/C=C\C=CC=C[C@@H]/C=C\%19/N\%18))/C5=N8)))C=O)OC))))O)))C))))/C=C5C))CC)))))))/C=C5C))C=C InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/b25-13-,27-14-,28-15-,33-31-/t18-,22-,32+/m0/s1 HUXSMOZWPXDRTN-ZGEUILFGSA-N C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 C1=CC2=NC1=CC1=CC3=CCC(=C4CCC(=CC5=NC(=C2)C=C5)N4)C3=N1 COC(C)=O;C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5\CC/C(=C/2)N5)C4=N3)C(C)=C1C IMPPAT3_PHYID007910 CID_135398712 pheophytin a Pheophytin A|pheophytin a CID_135398712 Molport-049-241-372 COC(=O)[C@H]1C(=C2C3=NC(=C2C)/C=C/2\N=C(C(=C2CC)C)/C=C/2\N=C(/C=C/4\N/C(=C/1\3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)C(=C2C=C)C)O COC=O)[C@H]C=CC=NC=C5C))/C=C\N=CC=C\5CC)))C))/C=C\N=C/C=C\N/C=C/%19\%16)/[C@@H]CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C))))))))[C@@H]\5C)))))))C=C\5C=C)))C))))))))))))))O InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 FDHFJXKRMIVNCQ-JFFWSGLLSA-N C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 C1=CC2=NC1=CC1=CC3=CCC(=C4CCC(=CC5=NC(=C2)C=C5)N4)C3=N1 COC(C)=O;C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5\CC/C(=C/2)N5)C4=N3)C(C)=C1C;C/C=C(/C)C IMPPAT3_PHYID007911 CID_85712 2-Methyl-6-methyleneoct-7-en-4-ol Ipsenol CID_85712 SCHEMBL379143 MolPort-004-968-414 C=CC(=C)CC(CC(C)C)O C=CC=C)CCCCC)C)))O InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3 RHAXCOKCIAVHPB-UHFFFAOYSA-N C=CC(=C)C;CO IMPPAT3_PHYID007912 CID_11323257 Sclarene Sclarene CID_11323257 CHEBI:64281 95E3AV9Y7E SCHEMBL873646 C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C C=CC=C)CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 KYLKKZSVPLUGCC-CMKODMSKSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC(=C)C;C=C(C)C IMPPAT3_PHYID007913 CID_101618896 Curculigosaponin C curculigosaponin c|Curculigo saponin C|curculigosaponin C CID_101618896 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H68O13/c1-19(2)21(43)9-8-20(3)29-23(52-35-33(49)30(46)22(44)17-51-35)14-38(6)26-11-10-25-37(4,5)28(54-36-34(50)32(48)31(47)24(16-42)53-36)12-13-40(25)18-41(26,40)27(45)15-39(29,38)7/h19-20,22-36,42,44-50H,8-18H2,1-7H3/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40-,41+/m1/s1 LIYVVIWBARRHGR-WRBTVZINSA-N C1CCC(CC2CC3CCC45CC46CCC(CC4CCCCC4)CC6CCC5C3C2)CC1 C1CCC(OC2CC3CCC45CC46CCC(OC4CCCCO4)CC6CCC5C3C2)OC1 C1CCC(OC2CC3CCC45CC46CCC(OC4CCCCO4)CC6CCC5C3C2)OC1 CO;CC(C)=O;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID007914 CID_101618899 Curculigosaponin F curculigosaponin f|Curculigo saponin F|curculigosaponin F CID_101618899 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C48H80O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-42-38(61)39(34(57)26(18-51)63-42)66-43-40(36(59)33(56)25(17-50)64-43)67-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51,53-61H,8-19H2,1-7H3/t21-,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1 DXZISVXHJJAYRW-QXJINWSLSA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 CO;CO[C@@H](C)OC;CC(C)=O IMPPAT3_PHYID007915 CAS_142998-33-2 Curculigosaponin G curculigo saponin g|curculigosaponin g OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H70O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-21,23-37,43,45-51H,9-18H2,1-8H3/t20-,21+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1 KWTHRQIVEUTZGR-GAKNRQMGSA-N C1CCC(CC2CCCCC2CC2CCC34CC35CCC3CCCC3C5CCC4C2)CC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID007916 CID_158845 Curculigoside curculigoside CID_158845 CHEMBL258048 ZINC000029128982 MolPort-020-005-869 OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(OC)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)ccOC))cccc6OC)))))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1 SJJRKHVKAXVFJQ-QKYBYQKWSA-N CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1 O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1 CO;cO[C@@H](C)OC;cC(=O)OC;cOC;cO IMPPAT3_PHYID007917 CID_14309741 Corchioside A corchioside a|phenolic glycoside-corchiolside a|corchioside a (orcinol-3β-d-xylopyranosyl (1→6)-β-d-glucopyranoside)|corchioside a (orcinol-3β-d-xylopyranosyl (1→6)-β-d-glucopyranoside) CID_14309741 ZINC000238770893 Cc1cc(cc(c1)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O Ccccccc6)O)))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H26O11/c1-7-2-8(19)4-9(3-7)28-18-16(25)14(23)13(22)11(29-18)6-27-17-15(24)12(21)10(20)5-26-17/h2-4,10-25H,5-6H2,1H3/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 UOVCYPNTMQKFJE-NWQIESHVSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 cO;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID007918 CID_23752 N,N,N',N'-Tetramethylsuccinamide n,n,n',n'-tetramethyl succinamide|n,n,n',n'-tetramethylsuccinamide CID_23752 ZINC000002029256 M8NMC2G8MR SCHEMBL1191256 MolPort-001-817-341 CN(C(=O)CCC(=O)N(C)C)C CNC=O)CCC=O)NC)C))))))C InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3 RCWUFNWXCIKHPC-UHFFFAOYSA-N CC(=O)N(C)C IMPPAT3_PHYID007919 CID_101630440 Curculigenin B curculigenin b|Curculigenin B CID_101630440 ZINC000255240648 CC([C@H](CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C CC[C@H]CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))O))C InChI=1S/C30H52O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-25,31-34H,8-16H2,1-7H3/t18-,19+,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 MYIRIMVUIZGRHZ-DUKNTQHXSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO IMPPAT3_PHYID007920 CID_101630441 Curculigenin C curculigenin c|Curculigenin C CID_101630441 ZINC000255248715 CC(=CCC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@H][C@@H]O)C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)25-20(31)15-27(6)22-12-11-21-26(4,5)23(32)13-14-29(21)17-30(22,29)24(33)16-28(25,27)7/h9,19-25,31-33H,8,10-17H2,1-7H3/t19-,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 NTFXEBAYUMGMFA-YQPMZRITSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC=C(C)C;CO IMPPAT3_PHYID007921 CID_197492 Curguligine B Curculigine B CID_197492 COc1cc(OC2OC(COC3OCC(C3O)(O)CO)C(C(C2O)O)O)c(c(c1Cl)C)Cl COcccOCOCCOCOCCC5O))O)CO))))))))CCC6O))O))O))))))ccc6Cl))C))Cl InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3 UPPPHLGODNLFAD-UHFFFAOYSA-N C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCO3)O2)cc1 cOC;cOC(C)OC;COC(C)OC;CO;cCl IMPPAT3_PHYID007922 CID_132568 Curculigine C curculigine c|Curculigine C CID_132568 ZINC000070455459 COc1c(Cl)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1Cl)C)Cl COccCl)cO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6Cl))C))Cl InChI=1S/C19H25Cl3O11/c1-5-8(20)16(29-2)10(22)17(9(5)21)33-19-15(28)13(26)12(25)7(32-19)4-31-18-14(27)11(24)6(23)3-30-18/h6-7,11-15,18-19,23-28H,3-4H2,1-2H3/t6-,7-,11+,12-,13+,14-,15-,18+,19+/m1/s1 KGGBAMINDPCFIK-CWADMIAUSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 cCl;cOC;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID007923 CID_101618894 Curculigosaponin A curculigosaponin a|Curculigo saponin A|curculigosaponin A CID_101618894 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)25(40)15-34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 APNOBRRKGDSVMK-HCQLUDASSA-N C1CCC(CC2CCC34CC35CCC3CCCC3C5CCC4C2)CC1 C1CCC(OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 C1CCC(OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID007924 CID_101618895 Curculigosaponin B curculigosaponin b|Curculigo saponin B|curculigosaponin B CID_101618895 CC(C(=O)CC[C@H]([C@H]1[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CCC=O)CC[C@H][C@H][C@@H]O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C35H58O8/c1-18(2)20(36)9-8-19(3)27-22(43-30-29(41)28(40)21(37)16-42-30)14-32(6)24-11-10-23-31(4,5)25(38)12-13-34(23)17-35(24,34)26(39)15-33(27,32)7/h18-19,21-30,37-41H,8-17H2,1-7H3/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30+,32+,33-,34-,35+/m1/s1 DMOJARJGPBYTOF-UONXQXKBSA-N C1CCC(CC2CC3CCC45CC46CCCCC6CCC5C3C2)CC1 C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1 C1CCC(OC2CC3CCC45CC46CCCCC6CCC5C3C2)OC1 CC(C)=O;CO;CO[C@@H](OC)C IMPPAT3_PHYID007925 CID_101618898 Curculigosaponin E curculigosaponin e|Curculigo saponin E|curculigosaponin E CID_101618898 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C47H78O18/c1-20(2)22(50)9-8-21(3)31-24(61-40-37(58)32(53)23(51)18-60-40)14-44(6)28-11-10-27-43(4,5)30(12-13-46(27)19-47(28,46)29(52)15-45(31,44)7)64-42-39(36(57)34(55)26(17-49)63-42)65-41-38(59)35(56)33(54)25(16-48)62-41/h20-21,23-42,48-49,51-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1 FJMIDXCZQPQKPL-XYKMCVLMSA-N C1CCC(CC2CC3CCC45CC46CCC(CC4CCCCC4CC4CCCCC4)CC6CCC5C3C2)CC1 C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1 C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1 CO;CO[C@@H](C)OC;CC(C)=O;CO[C@@H](OC)C IMPPAT3_PHYID007926 CID_101630655 Curculigosaponin K Curculigo saponin K CID_101630655 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CC[C@@H](C(C)C)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CC[C@@H]CC)C))O))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C48H82O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-43-40(36(59)33(56)25(17-50)64-43)67-42-38(61)39(34(57)26(18-51)63-42)66-41-37(60)35(58)32(55)24(16-49)62-41/h20-43,49-61H,8-19H2,1-7H3/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1 YGVBZSPJXQBDED-SOWYARCFSA-N C1CCC(CC2CCCC(CC3CCCCC3CC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)CC1 C1CCC(OC2CCOC(OC3CCCOC3OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 C1CCC(OC2CCOC(OC3CCCOC3OC3CCC45CC46CCC4CCCC4C6CCC5C3)C2)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID007927 CID_101630439 Curculigosaponin L Curculigo saponin L CID_101630439 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CC[C@@H](C(C)C)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CC[C@@H]CC)C))O))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-37,43-51H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1 XCQTZRJJIAWUAR-SIRZULHNSA-N C1CCC(CC2CCCCC2CC2CCC34CC35CCC3CCCC3C5CCC4C2)CC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID007928 CID_132567 Curculigoside B curculigoside b|Curculigoside B CID_132567 CHEMBL403237 MolPort-046-790-366 OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(O)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)ccO)cccc6OC)))))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1 DIZYHORWVKHYCQ-PEVLUNPASA-N CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1 O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1 CO;cO[C@@H](C)OC;cC(=O)OC;cO;cOC IMPPAT3_PHYID007929 CID_183146 Curculigine A curculigine a CID_183146 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)c(c(c3Cl)C)Cl)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6Cl))C))Cl))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 XBVNHJLYWKRWAX-RPDXMDMVSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cOC;cCl IMPPAT3_PHYID007930 CHEMSPIDER_4477701 3-Methoxy-5-acetyl-31-tritriacontene 3-methoxy-5-acetyl-31-tritriacontene|3-methoxy-5-acetyl-31-tritriacontene C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)C)CC(OC)CC C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C))CCOC))CC InChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+ LBUYJOMOPXYOKL-FNORWQNLSA-N C/C=C/C;COC;CC(C)=O IMPPAT3_PHYID007931 CID_5319673 Heptadecanoic acid, 4-methyl- 4-methylheptadecanoic acid CID_5319673 CCCCCCCCCCCCCC(CCC(=O)O)C CCCCCCCCCCCCCCCCC=O)O))))C InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) YJSYQGRKJYFNIE-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID007932 CID_14825159 25-Hydroxy-33-methylpentatricontan-6-one 25-hydroxy-33-methylpentatriacontan-6-one CID_14825159 CCCCCC(=O)CCCCCCCCCCCCCCCCCCC(CCCCCCCC(CC)C)O CCCCCC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC))C)))))))))O InChI=1S/C36H72O2/c1-4-6-24-30-35(37)31-26-21-17-15-13-11-9-7-8-10-12-14-16-18-22-27-32-36(38)33-28-23-19-20-25-29-34(3)5-2/h34,36,38H,4-33H2,1-3H3 VFHQZROWJLVUBX-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID007933 CID_10411370 Orcinol gentiobioside anacardoside CID_10411370 ZINC000070455461 MolPort-039-339-089 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc(c3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 XZPNBJLXZMBECP-SKYGPZSASA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO IMPPAT3_PHYID007934 CID_101618893 Curculigenin A curculigenin a (3β, 11α, 16β-trihydroxycycloartan-24-one)|curculigenin a (3β, 11α, 16β-trihydroxycycloartan-24-one) CID_101618893 O=C(C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C O=CCC)C))CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 RIEWRMPKFLKPDL-ZARSJGIMSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(C)=O;CO IMPPAT3_PHYID007935 CID_101618897 Curculigosaponin D curculigosaponin d|curculigosaponin D CID_101618897 OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H70O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-20,22-37,43-44,46-52H,8-18H2,1-7H3/t20-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1 GCXIZQFNXDSDHA-DRDDBMITSA-N C1CCC(CC2CCCCC2CC2CCC34CC35CCC3CCCC3C5CCC4C2)CC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1 CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID007936 CID_3081930 Curzerenone curzerenone|curzerenone|Curzerenone|curzerenone|Curzerenone|zedoarone|Zedoarone|curzerenone (2)|4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans- CID_3081930 CHEBI:80812 ZINC000013412797 MolPort-039-141-865 C=C[C@@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C C=C[C@@]C)Ccoccc5C=O)[C@@H]9C=C)C)))))C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1 ZVMJXSJCBLRAPD-ZFWWWQNUSA-N CC1CCCC2CCCC12 OC1CCCC2OCCC12 O=C1CCCc2occc21 C=CC;coc;cC(=O)C;C=C(C)C IMPPAT3_PHYID007937 CID_15560256 (1R,4R)-1,4-Dimethyl-7-isopropyl-1,2,3,4,5,6-hexahydroazulene γ-guaiene CID_15560256 CC(C1=CC2=C([C@@H](CC1)C)CC[C@H]2C)C CCC=CC=C[C@@H]CC7))C))CC[C@H]5C))))))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3/t11-,12-/m1/s1 YLPOFTFBOIPYLE-VXGBXAGGSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2=C(CCC1)CCC2 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID007938 CID_360253 Curcuphenol curcuphenol CID_360253 ZINC000001616758 CC(=CCC[C@H](c1ccc(cc1O)C)C)C CC=CCC[C@H]cccccc6O)))C)))))C)))))C InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m1/s1 BTXSROVNGICYFE-CYBMUJFWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;cO IMPPAT3_PHYID007939 CID_167812 (+)-Curcumenol curcumenol CID_167812 ZINC000001648536 MolPort-020-005-672 CC(=C1C[C@]23O[C@]1(O)C=C([C@@H]3CC[C@@H]2C)C)C CC=CC[C@@]O[C@]5O)C=C[C@@H]6CC[C@@H]9C)))))C))))))))C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 ISFMXVMWEWLJGJ-NZBPQXDJSA-N CC1CC23CCCC2CCC1C3 CC1CC23CCCC2CCC1O3 C=C1CC23CCCC2C=CC1O3 CC1=C[C@@]2(O)OC(CC2=C(C)C)C1 IMPPAT3_PHYID007940 CID_6442374 Furanodienon furanodienone|Furanodienone|furanodienone CID_6442374 CHEMBL509404 C/C/1=C/C(=O)c2c(C/C(=C\CC1)/C)occ2C C/C=C/C=O)ccC/C=C\CC\%10)))/C)))occ5C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6- XVOHELPNOXGRBQ-LXQMTTSMSA-N CC1CCCCCCCC2CCCC12 OC1CCCCCCCC2OCCC12 O=C1C=CCCC=CCc2occc21 cC(=O)/C=C(/C)C;C/C=C(/C)C;coc IMPPAT3_PHYID007941 CID_13118284 (6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one furanogermenone|Furanogermenone CID_13118284 ZINC000006072099 C/C/1=C\CC[C@H](C)C(=O)Cc2c(C1)occ2C C/C=C\CC[C@H]C)C=O)CccC\%10)occ5C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5+/t11-/m0/s1 ZLESWHXADLWJPV-UAWPZABVSA-N CC1CCCCCCC2CCCC2C1 OC1CCCCCCC2OCCC2C1 O=C1CCCC=CCc2occc2C1 C/C=C(\C)C;CC(=O)C;coc IMPPAT3_PHYID007942 CID_5469424 Demethoxycurcumin desmethoxycurcumin|demethoxycurcumin|feruloyl-p-coumaroylmethane|Demethoxycurcumin|Feruloyl-p-coumaroylmethane|monodemethoxy-curcumin|monodemethoxycurcumin CID_5469424 CHEMBL105360 CHEBI:65737 ZINC000005115722 W2F8059T80 SCHEMBL431246 MolPort-016-638-373 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ HJTVQHVGMGKONQ-LUZURFALSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 cOC;c/C=C/C(C)=O;cO IMPPAT3_PHYID007943 CID_10873 Benzyl ethyl ether (ethoxymethyl)benzene|benzyl ethyl ether CID_10873 ZINC000001586382 5Y0D90XR7K SCHEMBL16478 MolPort-001-788-460 CCOCc1ccccc1 CCOCcccccc6 InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 AXPZDYVDTMMLNB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID007944 CID_86781 2-Methyl-3-heptanol 2-methylheptan-3-ol CID_86781 SCHEMBL109083 CCCCC(C(C)C)O CCCCCCC)C))O InChI=1S/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3 QGVFLDUEHSIZIG-UHFFFAOYSA-N CO IMPPAT3_PHYID007945 CID_5463452 cis-Dihydroocimene cis-dihydroocimene CID_5463452 SCHEMBL16414038 C=C/C(=C\CCC(C)C)/C C=C/C=C\CCCC)C)))))/C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,8-9H,1,6-7H2,2-4H3/b10-8- WUIFRGYQELQKDN-NTMALXAHSA-N C=C/C(C)=C\C IMPPAT3_PHYID007946 CID_5317062 Epicurzerenone epicurzerenone|epicurzerenone|epicurzerenone CID_5317062 ZINC000100824325 MolPort-039-338-611 C=C[C@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C C=C[C@]C)Ccoccc5C=O)[C@@H]9C=C)C)))))C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1 ZVMJXSJCBLRAPD-DZGCQCFKSA-N CC1CCCC2CCCC12 OC1CCCC2OCCC12 O=C1CCCc2occc21 C=CC;coc;cC(=O)C;C=C(C)C IMPPAT3_PHYID007947 CAS_6754-68-3 Zingiberol zingiberol|zingiberol|Zingiberol|zingiberol|Zingiberol C=C1CCCC2(C1CC(CC2)CC(O)(C)C)C C=CCCCCC6CCCC6))CCO)C)C))))))C InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3 GMZKBWZWDAAWPI-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C;CO IMPPAT3_PHYID007948 CID_12233170 cis-Carvotanacetol cis-carvotanacetol CID_12233170 ZINC000003070139 SCHEMBL18783492 CC([C@H]1CC=C([C@H](C1)O)C)C CC[C@H]CC=C[C@H]C6)O))C)))))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9-11H,5-6H2,1-3H3/t9-,10-/m0/s1 FZXLDENMTYEVAD-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID007949 CID_14106048 5-Hydroxy-p-menth-6-en-2-one 5-hydroxy-p-menth-6-en-2-one CID_14106048 SCHEMBL6359603 MolPort-047-483-966 CC(C1CC(=O)C(=CC1O)C)C CCCCC=O)C=CC6O)))C)))))C InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3 ZFUJCNJIGDBFEP-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C;CO IMPPAT3_PHYID007950 CID_80420 Heptyl salicylate heptyl salicylate|n-heptyl salicylate CID_80420 ZINC000100080978 SCHEMBL2287223 CCCCCCCOC(=O)c1ccccc1O CCCCCCCOC=O)cccccc6O InChI=1S/C14H20O3/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10,15H,2-5,8,11H2,1H3 UGHVXXDQKXLCID-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)OC IMPPAT3_PHYID007951 CID_615367 Cycloisolongifolene, 8,9-dehydro-9-formyl- 8,9-dehydro-9-formyl-cycloisolongifolene|Cycloisolongifolene, 8,9-dehydro-9-formyl- CID_615367 O=CC1=CC23C4(C(C1)(C)C)C2CC(C3(C)C)C4 O=CC=CCCCC6)C)C))C3CCC6C)C))C5 InChI=1S/C16H22O/c1-13(2)6-10(9-17)7-16-12-5-11(14(16,3)4)8-15(12,13)16/h7,9,11-12H,5-6,8H2,1-4H3 HXODQHBECCCMFP-UHFFFAOYSA-N C1CCC23CC4CC2C3(C1)C4 C1CCC23CC4CC2C3(C1)C4 C1=CC23CC4CC2C3(CC1)C4 CC=C(C=O)C IMPPAT3_PHYID007952 CID_14240392 Curcumol curcumol|Curcumol|curcumol|Curcumol|Curcumol CID_14240392 CHEMBL4303567 CHEBI:173719 ZINC000070466453 9190RTN07X SCHEMBL22404924 MolPort-016-633-349 CC([C@@H]1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C CC[C@@H]C[C@@]O[C@]5O)CC=C)[C@@H]6CC[C@@H]9C))))))))))))C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 QRMPRVXWPCLVNI-YYFQZIEXSA-N CC1CC2CCC3(CCCC13)C2 CC1CC2CCC3(CCCC13)O2 C=C1CC2CCC3(CCCC13)O2 C[C@](O)(C)OC;C=C(C)C IMPPAT3_PHYID007953 CID_14191392 (6Z)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione dehydrocurdione|dehydrocurdione|dehydrocurdione|Dehydrocurdione CID_14191392 C/C/1=C/CCC(C)C(=O)CC(=C(C)C)C(=O)C1 C/C=C/CCCC)C=O)CC=CC)C))C=O)C\%10 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6- ZYPUZCWWTYIGFV-WDZFZDKYSA-N CC1CCCCCCC(C)C(C)C1 CC1CC(O)CCCCCCC1O C=C1CC(=O)CCCC=CCC1=O C/C=C(/C)C;CC(=O)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID007954 CID_14632999 (1S,3abeta,8abeta)-Octahydro-1beta,4beta-dihydroxy-7-isopropylidene-1,4-dimethylazulen-6(5H)-one isozedoarondiol|Isozedoarondiol CID_14632999 CHEMBL2332428 ZINC000034332552 CC(=C1C[C@H]2[C@@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C CC=CC[C@H][C@@H][C@@]CC7=O)))C)O))CC[C@]5C)O))))))))C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1 TXIKNNOOLCGADE-JURCDPSOSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2CCC1=O CC(=O)C(=C(C)C)C;CO IMPPAT3_PHYID007955 CHEMSPIDER_10251993 Methylzedoarondiol methylzedoarondiol CO[C@]1(C)CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O CO[C@]C)CC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O InChI=1S/C16H26O3/c1-10(2)11-8-13-12(6-7-15(13,3)18)16(4,19-5)9-14(11)17/h12-13,18H,6-9H2,1-5H3/t12-,13+,15+,16-/m1/s1 JWPQPLGWOCJRTA-BFJAYTPKSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2CCC1=O COC;CC(=O)C(=C(C)C)C;CO IMPPAT3_PHYID007956 CID_24834047 4,10-Epizedoarondiol Zedoarondiol|zedoaronediol|zedoarondiol|zedoarondiol CID_24834047 CHEMBL2332880 ZINC000013326861 CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@@]2(C)O)C CC=CC[C@H][C@H][C@@]CC7=O)))C)O))CC[C@@]5C)O))))))))C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1 TXIKNNOOLCGADE-OSRDXIQISA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2CCC1=O CC(=O)C(=C(C)C)C;CO IMPPAT3_PHYID007957 CID_10399140 (3E,7E,10E)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one 13-hydroxygermacrone|13-hydroxy-germacrone CID_10399140 CHEMBL432640 ZINC000027084305 MolPort-021-804-466 OC/C(=C/1\C/C=C(\C)/CC/C=C(/CC1=O)\C)/C OC/C=C\C/C=C\C)/CC/C=C/CC\%10=O)))\C)))))))))/C InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13+ OYONKNQJEXRUQZ-UPXYLJBOSA-N CC1CCCCCCCCC1C CC1CCCCCCCCC1O C=C1CC=CCCC=CCC1=O CO;CC(=O)/C(=C(/C)C)C;C/C=C(\C)C IMPPAT3_PHYID007958 CID_14543211 Acetoxyneocurdione Acetoxyneocurdione|acetoxyneocurdione CID_14543211 CC(=O)OCC([C@H]1CC(=O)[C@@H](C)CC/C=C(/CC1=O)\C)C CC=O)OCC[C@H]CC=O)[C@@H]C)CC/C=C/CC%10=O)))\C)))))))))C InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13?,15+/m0/s1 NROLLRKCRCVSPY-LUMIAXQDSA-N CC1CCCCCCC(C)CC1 OC1CCCCCCC(O)CC1 O=C1CC=CCCCC(=O)CC1 COC(C)=O;CC(=O)C;C/C=C(\C)C IMPPAT3_PHYID007959 CID_21769417 (6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one curcumadione CID_21769417 ZINC000014884878 SCHEMBL22804984 CC(=O)CCC1=CCC(=C(C)C)C(=O)C[C@@H]1C CC=O)CCC=CCC=CC)C))C=O)C[C@@H]7C InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1 JWUVBGKPYDWLJC-NSHDSACASA-N CC1CCCCCC1C CC1CCCCCC1O C=C1CC=CCCC1=O CC(C)=O;CC=C(C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID007960 CID_10263440 Epiprocurcumenol epiprocurcumenol|epiprocurcumenol|Epiprocurcumenol CID_10263440 ZINC000038436232 CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O CC=CC=O)C=CC)C))C[C@H][C@@H]7CC[C@]5C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15+/m1/s1 RHBOHEXDGUVIIY-ZLDLUXBVSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2C=CC1=O CC(=CC(=O)C(=C(C)C)C)C;CO IMPPAT3_PHYID007961 CID_14543213 Isocurcumadione isocurcumadione|Isocurcumadione CID_14543213 CC(=O)CCC1CCC(=C(C)C)C(=O)C=C1C CC=O)CCCCCC=CC)C))C=O)C=C7C InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3 XXFPSLVWNRANRW-UHFFFAOYSA-N CC1CCCCCC1C CC1CCCCCC1O C=C1CCCC=CC1=O CC(C)=O;CC(C)=CC(=O)C(=C(C)C)C IMPPAT3_PHYID007962 CID_14543200 Neoprocurcumenol neoprocurcumenol|Neoprocurcumenol CID_14543200 ZINC000014454028 MolPort-039-338-547 CC(=C1C[C@H]2C(=C(CC1=O)C)CC[C@]2(C)O)C CC=CC[C@H]C=CCC7=O)))C))CC[C@]5C)O))))))))C InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1 DAUDFKSHOYLOOB-ZFWWWQNUSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2=CCC1=O CC(=O)C(=C(C)C)C;CC(C)=C(C)C;CO IMPPAT3_PHYID007963 CID_153845 Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)- curcumenone|curcumenone|Curcumenone CID_153845 CHEBI:81130 ZINC000005158468 SCHEMBL3300327 MolPort-046-153-788 CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)C(=C(C)C)C2 CC=O)CC[C@@H][C@@H][C@@]3C)CC=O)C=CC)C))C6 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1 HUZJLWLCLJEXEL-NFAWXSAZSA-N CC1CC2CC2CC1C CC1CC2CC2CC1O C=C1CC2CC2CC1=O CC(C)=O;CC(=O)C(=C(C)C)C IMPPAT3_PHYID007964 CID_24836956 Neocurdione neocurdione|Neocurdione CID_24836956 C/C/1=C/CC[C@H](C)C(=O)C[C@@H](C(=O)C1)C(C)C C/C=C/CC[C@H]C)C=O)C[C@@H]C=O)C\%10))CC)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1 KDPFMRXIVDLQKX-BLJGWETHSA-N CC1CCCCCCC(C)CC1 OC1CCCCCCC(O)CC1 O=C1CC=CCCCC(=O)CC1 C/C=C(/C)C;CC(=O)C IMPPAT3_PHYID007965 CID_10001150 Graminone b graminone b CID_10001150 CHEMBL460859 CHEBI:65979 ZINC000040393518 COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)c(c(c1)OC)OC COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC)))OC InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1 JTDVCRMQMDJLOR-OAOYMFHYSA-N CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 cOC;cO;COC;COC(=O)C IMPPAT3_PHYID007966 CID_189061 Procurcumenol procurcumenol|Procurcumenol CID_189061 CHEMBL2332430 CHEBI:168250 ZINC000100734137 SCHEMBL3297651 MolPort-039-338-595 CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O CC=CC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1 RHBOHEXDGUVIIY-WHOFXGATSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2C=CC1=O CC(=CC(=O)C(=C(C)C)C)C;CO IMPPAT3_PHYID007967 CID_557612 p-Menth-1(7)-en-2-one p-menth-1(7)-en-2-one CID_557612 CC(C1CCC(=C)C(=O)C1)C CCCCCC=C)C=O)C6))))))C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h7,9H,3-6H2,1-2H3 QIHBCMQXRORFNY-UHFFFAOYSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O C=C(C)C(=O)C IMPPAT3_PHYID007968 CID_11355587 (1R,4S,5R)-1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane 2-oxabicyclo(3.2.1) octane-1.4-dimethyl-8-methylene CID_11355587 C[C@@H]1CO[C@]2(C(=C)[C@@H]1CC2)C C[C@@H]CO[C@]C=C)[C@@H]6CC5))))C InChI=1S/C10H16O/c1-7-6-11-10(3)5-4-9(7)8(10)2/h7,9H,2,4-6H2,1,3H3/t7-,9-,10-/m1/s1 MYWZEIPXJWLRJT-SZEHBUNVSA-N CC1C2CCCC1CC2 CC1C2CCOC1CC2 C=C1C2CCOC1CC2 COC;C=C(C)C IMPPAT3_PHYID007969 CID_12310886 (1S,2S,5S,8S)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol isocurcumenol CID_12310886 CHEMBL2367911 ZINC000103105417 CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C CC=CC[C@@]O[C@@]5O)CC=C)[C@@H]6CC[C@@H]9C))))))))))))C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1 DEBDFZGNZTYPMF-JURCDPSOSA-N CC1CC23CCCC2C(C)CC1C3 CC1CC23CCCC2C(C)CC1O3 C=C1CC23CCCC2C(=C)CC1O3 CC(C)=C1CCO[C@@]1(O)C;C=C(C)C IMPPAT3_PHYID007970 CID_20055538 Turmerol turmerol|Turmerol CID_20055538 SCHEMBL3522574 CC(=CC(CC(C1=CCC(=CC1)C)C)O)C CC=CCCCC=CCC=CC6))C)))))C)))O)))C InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13,15-16H,6-7,10H2,1-4H3 AEQCSQRYHBNSGA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C;CO IMPPAT3_PHYID007971 CID_521240 3-Methyl-1-(3-methylfuran-2-yl)butan-1-one elscholtziaketone|elsholtzia ketone|elsholtziaketone|elsholtzia ketone|Elsholtzia ketone|Elsholtzia ketone|elscholtzia ketone CID_521240 SCHEMBL10343330 MolPort-035-360-642 CC(CC(=O)c1occc1C)C CCCC=O)coccc5C))))))))C InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3 MYPGRLGQLDFZMK-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(C)=O;coc IMPPAT3_PHYID007972 CID_85788 1-Methyloctyl acetate 2-nonyl-acetate|2-nonyl acetate|2-nonyl acetate CID_85788 SCHEMBL1301932 MolPort-006-121-272 CCCCCCCC(OC(=O)C)C CCCCCCCCOC=O)C)))C InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3 GSUGVJOUDSLEBL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID007973 CID_699414 4-Methoxycinnamic acid p-methoxy cinnamic acid|p-methoxycinnamate|p-methoxycinnamic acid CID_699414 CHEMBL95770 CHEBI:143736 ZINC000000077999 6G4ML8401A SCHEMBL58699 MolPort-000-655-960 COc1ccc(cc1)/C=C/C(=O)O COcccccc6))/C=C/C=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ AFDXODALSZRGIH-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O IMPPAT3_PHYID007974 CID_9548707 Germacrane germacrane CID_9548707 ZINC000064624189 C[C@@H]1CCC[C@H](C)CCC(CC1)C(C)C C[C@@H]CCC[C@H]C)CCCCC%10))CC)C InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15? IBMAYSYTZAVZPY-YIONKMFJSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1CCCCCCCCC1 IMPPAT3_PHYID007975 CID_91753231 (4S,5S)-Germacrone-4,5-epoxide germacrone-4,5-epoxide <(4s,5s)->|(4s,5s)-germacrone-4,5-epoxide|(4S,5S)-Germacrone-4,5-epoxide CID_91753231 CC1=CCC[C@@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 CC=CCC[C@@]C)O[C@H]3CC=CC)C))C=O)C%11 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1 DWGVRYKQVZGSIB-LSDHHAIUSA-N CC1CCCCCC2CC2CC1C CC1CC2OC2CCCCCC1O C=C1CC2OC2CCC=CCC1=O CC=C(C)C;C[C@@H]1O[C@]1(C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID007976 CID_10789 Tropolone tropolone CID_10789 CHEMBL121188 CHEBI:79966 ZINC000000392003 7L6DL16P1T SCHEMBL42739 MolPort-002-317-335 Oc1cccccc1=O Occccccc7=O InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) MDYOLVRUBBJPFM-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 cO;c=O IMPPAT3_PHYID007977 CID_578868 2,7-Dimethyloxepine 2,7-dimethyl oxepine CID_578868 CC1=CC=CC=C(O1)C CC=CC=CC=CO7)C InChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3 SFVUIUUSVAMYPP-UHFFFAOYSA-N C1CCCCCC1 C1CCCOCC1 C1=CC=COC=C1 CC1=CC=CC=C(C)O1 IMPPAT3_PHYID007978 CID_22499 4-Dimethylamino-3,5-xylenol 4-(dimethylamino)-,3,5-dimethyl-phenol CID_22499 VY8990GQTI SCHEMBL8565316 MolPort-006-148-440 CN(c1c(C)cc(cc1C)O)C CNccC)cccc6C)))O)))))C InChI=1S/C10H15NO/c1-7-5-9(12)6-8(2)10(7)11(3)4/h5-6,12H,1-4H3 GZPBVLUEICLBOA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN(C)C;cO IMPPAT3_PHYID007979 CID_595633 6-methyl-1H-pteridin-2-one 6-methyl-2(1h)-pteridinone CID_595633 Cc1cnc2c(n1)cnc(=O)[nH]2 Cccnccn6)cnc=O)[nH]6 InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12) NIYGNRXIRWYLOP-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1NCC2NCCNC2N1 O=c1ncc2nccnc2[nH]1 cnc;c=O;c[nH]c IMPPAT3_PHYID007980 CID_589501 2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl- (1,1,4,4-tetramethyl-2,3-tetralindione) CID_589501 SCHEMBL10758620 O=C1C(=O)C(C)(C)c2c(C1(C)C)cccc2 O=CC=O)CC)C)ccC6C)C))cccc6 InChI=1S/C14H16O2/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)11(13)15/h5-8H,1-4H3 MJHPJDOKQOLLMJ-UHFFFAOYSA-N CC1CC2CCCCC2CC1C OC1CC2CCCCC2CC1O O=C1Cc2ccccc2CC1=O CC(=O)C(=O)C IMPPAT3_PHYID007981 CID_10405 5-Nonanone 5-nonanone CID_10405 ZINC000001653217 V8B2Y1BZ3S SCHEMBL106334 MolPort-001-759-252 CCCCC(=O)CCCC CCCCC=O)CCCC InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3 WSGCRAOTEDLMFQ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID007982 CID_122130015 Ethene;2-methoxyphenol;phenol;propanedial Curcumin II CID_122130015 Oc1ccccc1.COc1ccccc1O.O=CCC=O.C=C.C=C Occcccc6.COcccccc6O.O=CCC=O.C=C.C=C InChI=1S/C7H8O2.C6H6O.C3H4O2.2C2H4/c1-9-7-5-3-2-4-6(7)8;7-6-4-2-1-3-5-6;4-2-1-3-5;2*1-2/h2-5,8H,1H3;1-5,7H;2-3H,1H2;2*1-2H2 JJKUCTOYZCODJZ-UHFFFAOYSA-N cO;cOC;CC=O;C=C IMPPAT3_PHYID007983 CID_5315472 Bisdemethoxycurcumin bidesmethoxycurcumin|bis-desmethoxycurcumin|bisdemethoxycurcumin|curcumin iii|di-p-coumaroylmethane|didemethoxycurcumin|Curcumin III CID_5315472 CHEMBL105350 CHEBI:71045 ZINC000001651126 2EFO1BP34R SCHEMBL428638 MolPort-006-069-216 O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ PREBVFJICNPEKM-YDWXAUTNSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 c/C=C/C(C)=O;cO IMPPAT3_PHYID007984 CID_10429233 (1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione dihydrocurcumin CID_10429233 CHEMBL1254325 CHEBI:67262 ZINC000013412576 4YU9OA673J SCHEMBL12798130 MolPort-039-052-267 COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O COcccCCC=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ MUYJSOCNDLUHPJ-XVNBXDOJSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)CC(=O)CCc1ccccc1 cOC;CC(C)=O;c/C=C/C(C)=O;cO IMPPAT3_PHYID007985 CID_10469828 (1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadiene-3-one 1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydoxyphenyl)-penta-(1e,4e)-1,4-dien-3-one CID_10469828 CHEMBL2398585 ZINC000038923326 SCHEMBL17019805 COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O COccc/C=C/C=O)/C=C/cccccc6))O))))))))))ccc6O InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+ QVRYUUYYIWAQHV-LUZURFALSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)CCC1CCCCC1 O=C(C=Cc1ccccc1)C=Cc1ccccc1 cOC;c/C=C/C(=O)/C=C/c;cO IMPPAT3_PHYID007986 CID_14287397 Bisacurone bisacurone CID_14287397 ZINC000013482181 MolPort-046-687-422 CC(=CC(=O)C[C@@H]([C@@H]1C=C[C@]([C@H](C1)O)(C)O)C)C CC=CC=O)C[C@@H][C@@H]C=C[C@][C@H]C6)O))C)O)))))C)))))C InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1 QJOWFYQIUZMPRY-NEBZKDRISA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)C=C(C)C;CC=CC;CO IMPPAT3_PHYID007987 CID_14633011 Procurcumadiol procurcumadiol|Procurcumadiol CID_14633011 CHEBI:138762 CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O CC=CC=O)C=CC)C))CCC7CCC5C)O)))))O InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3 MBUWIGIPGMJVMN-UHFFFAOYSA-N CC1CCC2CCCC2CC1C CC1CC2CCCC2CCC1O C=C1CC2CCCC2C=CC1=O CC(=CC(=O)C(=C(C)C)C)C;CO IMPPAT3_PHYID007988 CID_87014 2-(Hydroxymethyl)anthraquinone 2-(hydroxymethyl)-anthraquinone|2-(hydroxymethyl)anthraquinone|2-hydroxymethyl anthraquinone|2-hydroxymethyl-anthraquinone|2-(hydroxymethyl)-anthraquinone|2-hydroxymethyl-anthraquinone CID_87014 CHEMBL21049 CHEBI:28649 ZINC000003861620 SCHEMBL41511 MolPort-003-928-146 OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 OCcccccc6)C=O)ccC6=O))cccc6 InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 JYKHAJGLEVKEAA-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cC(=O)c IMPPAT3_PHYID007989 CID_14543198 Isoprocurcumenol isoprocurcumenol CID_14543198 ZINC000005766741 MolPort-039-338-606 C=C1CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O C=CCC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3/t11-,13-,15-/m0/s1 ITIGZFMSPAFZAE-WHOFXGATSA-N CC1CC(C)C2CCCC2CC1C CC1CC2CCCC2C(C)CC1O C=C1CC2CCCC2C(=C)CC1=O C=C(C)C;CC(=O)C(=C(C)C)C;CO IMPPAT3_PHYID007990 CID_6474893 (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 1,5-bis-(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one CID_6474893 CHEMBL128729 ZINC000006483730 SCHEMBL1493282 COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O COccc/C=C/C=O)/C=C/cccccc6)OC)))O))))))))))ccc6O InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+ ISIMGBQRFXXNON-FCXRPNKRSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)CCC1CCCCC1 O=C(C=Cc1ccccc1)C=Cc1ccccc1 cOC;c/C=C/C(=O)/C=C/c;cO IMPPAT3_PHYID007991 CID_9796792 Tetrahydrobisdemethoxydiferuloylmethane 1,7-bis-(4-hydroxyphenyl)-1-heptene-3,5-dione CID_9796792 CHEMBL443146 973IBV8W7I SCHEMBL4410123 O=C(CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O O=CCC=O)CCcccccc6))O)))))))))CCcccccc6))O InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2 KTRRXJQAOOYSDA-UHFFFAOYSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 O=C(CCc1ccccc1)CC(=O)CCc1ccccc1 CC(C)=O;cO IMPPAT3_PHYID007992 CID_5352437 (E)-gamma-Bisabolene (E)-gamma-Bisabolene|(e )-γ -bisabolene|(e-γ) bisabolene|(e)- γ -bisabolene|(e)-γ -bisabolene|e-γ -bisabolene|e-γ-bisabolene|gamma-BISABOLENE, (E)- CID_5352437 CHEBI:49239 ZINC000059588412 L8M7R52O3B SCHEMBL1305370 MolPort-046-703-281 CC(=CCC/C(=C/1\CCC(=CC1)C)/C)C CC=CCC/C=C\CCC=CC\6))C)))))/C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14- XBGUIVFBMBVUEG-PFONDFGASA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 CC=C(C)C;C/C(=C(\C)C)C IMPPAT3_PHYID007993 CHEMSPIDER_16737047 Ar-dihydro-turmerone ar-dihydro-turmerone|dihydro-ar-turmerone CC(CC(=O)C[C@@H](c1ccc(cc1)C)C)C CCCC=O)C[C@@H]cccccc6))C)))))C)))))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1 FWSUEHMNQCROMJ-ZDUSSCGKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O IMPPAT3_PHYID007994 CID_11716 3-Buten-2-OL 3-buten-2-ol CID_11716 SCHEMBL41930 MolPort-001-785-842 CC(C=C)O CCC=C))O InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3 MKUWVMRNQOOSAT-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID007995 CID_5365992 Geranyl hexanoate geranyl hexanoate|geranyl caproate|geranylhexanoate CID_5365992 ZINC000002030905 7YL4OO10LS SCHEMBL874133 CCCCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+ ARVSCQUZFFSNKF-NTCAYCPXSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID007996 CID_95376 2-(4-Methylphenyl)propan-1-ol p-cymen-9-ol|ρ-cymen-9-ol|p-cymen-9-ol† CID_95376 SCHEMBL4492702 MolPort-008-643-846 OCC(c1ccc(cc1)C)C OCCcccccc6))C)))))C InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3 CLFDIFDNDWRHJF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID007997 CID_15858385 Turmeronol A turmeronol a CID_15858385 SCHEMBL6421262 CC(=CC(=O)CC(c1ccc(c(c1)O)C)C)C CC=CC=O)CCcccccc6)O))C)))))C)))))C InChI=1S/C15H20O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,9,12,17H,8H2,1-4H3 OSIFVLKZUWRNBN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)C=C(C)C;cO IMPPAT3_PHYID007998 CID_10955433 2-Hepten-4-one, 6-(2-hydroxy-4-methylphenyl)-2-methyl- turmeronol b CID_10955433 SCHEMBL6422167 CC(=CC(=O)CC(c1ccc(cc1O)C)C)C CC=CC=O)CCcccccc6O)))C)))))C)))))C InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3 WYIJOOQDLOBLCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)C=C(C)C;cO IMPPAT3_PHYID007999 CID_69879809 Cyclocurcumin cyclocurcumin|cyclocurcumin CID_69879809 CHEMBL4098368 CHEBI:175723 SCHEMBL6727064 MolPort-042-675-262 COc1cc(/C=C/C2=CC(=O)CC(O2)c2ccc(c(c2)OC)O)ccc1O COccc/C=C/C=CC=O)CCO6)cccccc6)OC)))O))))))))))))ccc6O InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+ IZLBLUIBVMGMIY-ZZXKWVIFSA-N CC1CC(CCC2CCCCC2)CC(C2CCCCC2)C1 OC1CC(CCC2CCCCC2)OC(C2CCCCC2)C1 O=C1C=C(C=Cc2ccccc2)OC(c2ccccc2)C1 cOC;c/C=C/C1=CC(=O)CCO1;cO IMPPAT3_PHYID008000 CID_71346280 1,7-Bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one 1,7-bis-(4-hydroxyphenyl)-1,4,6-heptatrien-3-one CID_71346280 O=C(C=Cc1ccc(cc1)O)C=CC=Cc1ccc(cc1)O O=CC=Ccccccc6))O)))))))C=CC=Ccccccc6))O InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H PALMCMYYFAHUGA-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CC=Cc1ccccc1)C=Cc1ccccc1 cC=CC=CC(=O)C=Cc;cO IMPPAT3_PHYID008001 CID_101926857 Bisabola-3,10-diene-2-one bisabola-3,10-diene-2-one CID_101926857 CC(=CCCC(C1CC=C(C(=O)C1)C)C)C CC=CCCCCCC=CC=O)C6))C)))))C)))))C InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,12,14H,5,7,9-10H2,1-4H3 RXQJYYWBIOOIKD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C;CC=C(C)C(=O)C IMPPAT3_PHYID008002 CID_641297 Methyl 4-methoxycinnamate methyl trans-p-methoxycinnamate|methyl-p-methoxy-cinnamate|methyl-trans-p-methoxycinnamate|methyl p-methoxycinnamate CID_641297 CHEBI:86901 ZINC000001633880 1F58T0S3Q7 SCHEMBL1237222 MolPort-001-832-953 COC(=O)/C=C/c1ccc(cc1)OC COC=O)/C=C/cccccc6))OC InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+ VEZIKIAGFYZTCI-VMPITWQZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC IMPPAT3_PHYID008003 CID_12304272 (8R,8aR)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one curculone|curcolone|curcolone CID_12304272 ZINC000013412520 MolPort-044-754-113 CC1=C2C(=O)c3c(C[C@]2([C@@H](CC1)O)C)occ3C CC=CC=O)ccC[C@]6[C@@H]CC%10))O))C)))occ5C InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m1/s1 PFIXJSCFTAVWBW-ABAIWWIYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2CC2OCCC21 O=C1C2=CCCCC2Cc2occc21 cC(=O)C(=C(C)C)C;CO;coc IMPPAT3_PHYID008004 CID_101286196 (3R,5R,8Z)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one zederone CID_101286196 C/C/1=C/CC[C@@]2(C)O[C@H]2C(=O)c2c(C1)occ2C C/C=C/CC[C@@]C)O[C@H]3C=O)ccC\%11)occ5C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1 CVIVANCKIBYAOP-HBXAWUERSA-N CC1C2CCCC2CCCCCC2CC21 OC1C2CCOC2CCCCCC2OC21 O=C1c2ccoc2CC=CCCC2OC12 C/C=C(/C)C;cC(=O)[C@@H]1O[C@]1(C)C;coc IMPPAT3_PHYID008005 CID_12314812 Pyrocurzerenone pyrocurzerenone CID_12314812 CHEBI:173606 MolPort-044-723-371 CC1=Cc2c(CC1)c(C)cc1c2c(C)co1 CC=CccCC6))cC)ccc6cC)co5 InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3 JSWOSPDHAFLJHZ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1OCCC12 C1=Cc2c(ccc3occc23)CC1 cC=C(C)C;coc IMPPAT3_PHYID008006 CID_5281783 Ethyl p-methoxycinnamate ethyl p-methoxycinnamate|ethyl-p-methoxy cinnamate|ethyl-p-methoxycinnamate|ethyl-para-methoxycinnamate|p-methoxycinnamic-acid-ethyl-ester|p-methoxycinnamte|Ethyl p-methoxy-trans-cinnamate|Ethyl p-methoxycinnamate|ethyl-p-methoxy-trans-cinnamate|Ethylcinnamate,trans-,p-methoxy CID_5281783 CHEMBL95956 ZINC000000899863 SD418S06XD SCHEMBL1056347 MolPort-001-768-521 CCOC(=O)/C=C/c1ccc(cc1)OC CCOC=O)/C=C/cccccc6))OC InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+ DHNGCHLFKUPGPX-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC IMPPAT3_PHYID008007 CID_46173920 Zedoarol zedoarol|zedoarol|Zedoarol|zedoarol CID_46173920 CHEBI:81128 ZINC000056874629 C=C1Cc2occ(c2C(=O)[C@]2([C@H]1CC[C@@H]2C)O)C C=CCcoccc5C=O)[C@][C@H]%10CC[C@@H]5C)))))O))))C InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1 CKDRPCYJCDMPFO-PGUXBMHVSA-N CC1CC2CCCC2C(C)C2CCCC12 CC1CC2OCCC2C(O)C2CCCC12 C=C1Cc2occc2C(=O)C2CCCC12 C=C(C)C;coc;cC(=O)C;CO IMPPAT3_PHYID008008 CID_10014272 Curcumanolides A curcumanolide a|curcumanolide-a|curcumariolide a|curcumanolide A|curcumanolide A|Curcumanolide A CID_10014272 CHEMBL2332433 ZINC000013412551 CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@H]2C(=C)C)C CC=CC[C@@]OC5=O)))[C@@H]C)CC[C@H]5C=C)C)))))))))C InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13-,15+/m0/s1 KHOTZHZBHNDKOB-CORIIIEPSA-N CC1CC2(CCCC2)CC1C CC1CC2(CCCC2)OC1O C=C1CC2(CCCC2)OC1=O CC(C)=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID008009 CID_14191394 Curcumanolide B curcumanolide b|curcumanolide-b|curcumariolide b|curcumanolide B|curcumanolide B CID_14191394 CHEMBL2332434 ZINC000013412544 CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@@H]2C(=C)C)C CC=CC[C@@]OC5=O)))[C@@H]C)CC[C@@H]5C=C)C)))))))))C InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13+,15+/m0/s1 KHOTZHZBHNDKOB-NJZAAPMLSA-N CC1CC2(CCCC2)CC1C CC1CC2(CCCC2)OC1O C=C1CC2(CCCC2)OC1=O CC(C)=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID008010 CID_21729595 7-Epi-zingiberene 7-zingiberene CID_21729595 CHEBI:71688 ZINC000062233813 CC(=CCC[C@H]([C@H]1CC=C(C=C1)C)C)C CC=CCC[C@H][C@H]CC=CC=C6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1 KKOXKGNSUHTUBV-HUUCEWRRSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID008011 CID_91734838 Dihydropyrocurzerenone dihydropyrocurzerenone CID_91734838 C[C@@H]1CCc2c(C1)c1c(C)coc1cc2C C[C@@H]CCccC6)ccC)coc5cc9C InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m1/s1 GWQCNWWIXOLIAV-SECBINFHSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1OCCC12 c1cc2c3c(ccc2o1)CCCC3 coc IMPPAT3_PHYID008012 CID_5317425 Furanodienone isofuranodienone|isofuranodienone CID_5317425 ZINC000015160657 C/C/1=C/C(=O)c2c(C/C(=C/CC1)/C)occ2C C/C=C/C=O)ccC/C=C/CC\%10)))/C)))occ5C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+ XVOHELPNOXGRBQ-IKVLVDHLSA-N CC1CCCCCCCC2CCCC12 OC1CCCCCCCC2OCCC12 O=C1C=CCCC=CCc2occc21 cC(=O)/C=C(/C)C;C/C=C(\C)C;coc IMPPAT3_PHYID008013 CID_5318587 Isolinderalactone isolinderalactone CID_5318587 CHEMBL1927943 CHEBI:69073 ZINC000013532023 C=C[C@@]1(C)Cc2occ(c2[C@H]2[C@@H]1C(=C)C(=O)O2)C C=C[C@@]C)Ccoccc5[C@H][C@@H]9C=C)C=O)O5))))))C InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1 VXZIFOKTSURLNL-YDHLFZDLSA-N CC1CC2C3CCCC3CCC2C1C CC1C(O)OC2C3CCOC3CCC12 C=C1C(=O)OC2c3ccoc3CCC12 C=CC;coc;C=C1CCOC1=O IMPPAT3_PHYID008014 CID_5316212 Curcumadiol curcumadiol CID_5316212 CC(C1=CCC(C2C(C1)C(C)(O)CC2)(C)O)C CCC=CCCCCC7)CC)O)CC5)))))C)O)))))C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3 FNMDHMSGEIODFP-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID008015 CID_5316200 alpha-Cuparenol Cuparenol, alpha-|alpha-cuparenol|α-cuparenol CID_5316200 ZINC000013412383 O[C@@H]1CC[C@@](C1(C)C)(C)c1ccc(cc1)C O[C@@H]CC[C@@]C5C)C))C)cccccc6))C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1 AFRLMSOCDMQZOR-HIFRSBDPSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 CO IMPPAT3_PHYID008016 CID_37839 Isovelleral isovelleral CID_37839 CHEMBL518292 CHEBI:6070 ZINC000004098278 475W04BXJ7 SCHEMBL15159483 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C O=CC=C[C@@H]CCC[C@@H]5[C@@][C@@]9C=O))C3))C))))C)C InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 PJAAESPGJOSQGZ-DZGBDDFRSA-N C1CC2CCC3CC3C2C1 C1CC2CCC3CC3C2C1 C1=CC2CC2C2CCCC12 CC=C(C=O)C;CC=O IMPPAT3_PHYID008017 CID_334099 2-Propenoic acid, 3-(4-methylphenyl)-, ethyl ester ethyl-p-methyl cinnamate CID_334099 MolPort-019-904-146 CCOC(=O)C=Cc1ccc(cc1)C CCOC=O)C=Ccccccc6))C InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3 IMKVSWPEZCELRM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC(=O)OC IMPPAT3_PHYID008018 CID_78178011 (4S)-Dihydrocurcumenone dihydrocurcumenone CID_78178011 CHEBI:173705 CC(CCC1C2C1(C)CC(=O)C(=C(C)C)C2)O CCCCCCC3C)CC=O)C=CC)C))C6)))))))))O InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3 OQZCUYXRSFWCJU-UHFFFAOYSA-N CC1CC2CC2CC1C CC1CC2CC2CC1O C=C1CC2CC2CC1=O CC(=O)C(=C(C)C)C;CO IMPPAT3_PHYID008019 CID_101324834 Maragenin I maragenin i|Maragenin I CID_101324834 CHEMBL4090967 ZINC000238785486 O=C1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@H]1CCC(C2)(C)C O=CC[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@@H]6CCCC6)C)C InChI=1S/C29H46O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,18-19,22-24,31H,9-17H2,1-7H3/t18-,19+,22-,23+,24-,27-,28+,29+/m0/s1 GSMKRYRKJKZDGY-XLAVOZOWSA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1CC2C(=CCC3C4CCCCC4CCC23)C2CCCCC12 CC(=O)C;CC=C(C)C;CO IMPPAT3_PHYID008020 CID_442808 Melannin melanettin|Melanettin|melanettin [6-hydroxy-7-methoxy-4-(4- hydroxyphenyl)coumarin] CID_442808 CHEMBL2397755 CHEBI:6728 ZINC000000899886 COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O COcccoc=O)ccc6cc%10O))))cccccc6))O InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 HUGUGFBIYQBLCS-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;coc;c=O;cO IMPPAT3_PHYID008021 CID_148724 5,6,7-Trimethoxycoumarin 5,6,7-trimethoxycoumarin|567-trimethoxycoumarin CID_148724 CHEMBL607537 CHEBI:28126 ZINC000000898345 SCHEMBL4743900 MolPort-005-945-820 COc1cc2oc(=O)ccc2c(c1OC)OC COcccoc=O)ccc6cc%10OC)))OC InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3 FOBNRKTURPWTQX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID008022 CID_644020 Sparteine sparteine|Sparteine|(-)-sparteine CID_644020 CHEMBL1908847 CHEBI:28827 ZINC000001408502 298897D62S SCHEMBL79043 MolPort-003-987-414 C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 CCC[C@@H]NC6)C[C@@H]C[C@H]6CN[C@@H]6CCCC6 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 SLRCCWJSBJZJBV-ZQDZILKHSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCN2CC3CC(CN4CCCCC34)C2C1 C1CCN2CC3CC(CN4CCCCC34)C2C1 CN(C)C IMPPAT3_PHYID008023 CID_10434225 3-Epikatonic acid 3-epikatonic acid|3-epikatonic-acid|Epikatonic acid, 3- CID_10434225 CHEMBL463266 ZINC000038842195 SCHEMBL15475219 MolPort-028-754-126 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-FWXFQHTDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008024 CID_11874 2,3,4-Trihydroxybenzoic acid 2,3,4-trihydroxy-benzoic-acid|2,3,4-trihydroxybenzoic acid CID_11874 CHEMBL220779 CHEBI:88714 ZINC000000391975 AD1ID2JF5O SCHEMBL77708 MolPort-000-928-153 OC(=O)c1ccc(c(c1O)O)O OC=O)cccccc6O))O))O InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) BRRSNXCXLSVPFC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID008025 CID_129663365 p-Coumarylquinic acid p-coumarylquinic acid CID_129663365 O[C@@H]1CC(O)(C[C@H](C1(O)C1Cc2c(O1)cccc2)O)C(=O)O O[C@@H]CCO)C[C@H]C6O)CCccO5)cccc6)))))))))O)))C=O)O InChI=1S/C15H18O7/c16-10-6-14(20,13(18)19)7-11(17)15(10,21)12-5-8-3-1-2-4-9(8)22-12/h1-4,10-12,16-17,20-21H,5-7H2,(H,18,19)/t10-,11-,12?,14?,15?/m1/s1 VZJJJDVUISESPE-IQYJPVSDSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc2c(c1)CC(C1CCCCC1)O2 CO;cOC;CC(=O)O IMPPAT3_PHYID008026 CID_94274 Phenol, 4-(3-hydroxy-1-propenyl)- p-hydroxy cinnamyl alcohol CID_94274 CHEBI:28386 MolPort-027-631-802 OCC=Cc1ccc(cc1)O OCC=Ccccccc6))O InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2 PTNLHDGQWUGONS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC=CC;cO IMPPAT3_PHYID008027 CID_101596862 beta-Amyrin benzoate beta amyrin benzoate|β-amyrin benzoate CID_101596862 O=C(c1ccccc1)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O=Ccccccc6))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C37H54O2/c1-32(2)20-21-34(5)22-23-36(7)26(27(34)24-32)14-15-29-35(6)18-17-30(39-31(38)25-12-10-9-11-13-25)33(3,4)28(35)16-19-37(29,36)8/h9-14,27-30H,15-24H2,1-8H3/t27-,28-,29+,30-,34+,35-,36+,37+/m0/s1 FJFGMZSGRVIUSZ-WSBKESIRSA-N CC(CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1 OC(OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1 O=C(OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1)c1ccccc1 cC(=O)OC;CC=C(C)C IMPPAT3_PHYID008028 CID_101218858 Glaucolide E glaucolide e CID_101218858 CC(=O)OCC1=C2[C@@H](C/C(=C\[C@H](C[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)/C)OC(=O)C(=C)C CC=O)OCC=C[C@@H]C/C=C\[C@H]C[C@@][C@@H][C@H]%10OC%13=O))))O3))C)))OC=O)C)))))/C)))OC=O)C=C)C InChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7-/t15-,17-,19+,20-,23-/m1/s1 SRMBMFNQVJKFFX-FTJHWHSRSA-N CC1CC2CCCCCCC3CC3C2C1 OC1CC2CCCCCCC3OC3C2O1 O=C1C=C2CCC=CCCC3OC3C2O1 COC(C)=O;CC1=C(C)COC1=O;C/C(C)=C\C;C[C@]1(C)O[C@@H]1C;CC(=O)OC;C=C(C)C(=O)OC IMPPAT3_PHYID008029 CAS_103994-41-8 Vernocinerolide-8-o-(4-hydroxymethacrylate) vernocinerolide-8-o-(4-hydroxymethacrylate) OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2O[C@H]2C[C@@]2([C@@H]([C@@H]3C1=C(COC(=O)C)C(=O)O3)O2)C OCC=C)C=O)O[C@H]CC=C)[C@H]O[C@H]3C[C@@][C@@H][C@@H]C%11=CCOC=O)C))))C=O)O5)))))O3))C InChI=1S/C21H24O9/c1-9-5-13(28-19(24)10(2)7-22)15-12(8-26-11(3)23)20(25)29-17(15)18-21(4,30-18)6-14-16(9)27-14/h13-14,16-18,22H,1-2,5-8H2,3-4H3/t13-,14-,16+,17-,18+,21+/m0/s1 KERPMFPZLLMCDU-DKCJOIQWSA-N CC1CC2CCC(C)C3CC3CC3CC3C2C1 CC1CCC2CC(O)OC2C2OC2CC2OC12 C=C1CCC2=CC(=O)OC2C2OC2CC2OC12 CO;C=C(C)C(=O)OC;C=C(C)[C@H]1O[C@H]1C;C[C@]1(C)O[C@@H]1C;CC1=C(C)COC1=O;COC(C)=O IMPPAT3_PHYID008030 CID_10394654 alpha-Amyrin palmitate alpha amyrin palmitate|alpha-amyrin-palmitate|alpha-amyrin palmitate CID_10394654 CHEBI:176284 ZINC000095619523 SCHEMBL4426242 MolPort-035-706-457 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C)))))))))C)))))C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1 BHPGRVQWTLDDQX-IBZMRETLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CC(=O)OC IMPPAT3_PHYID008031 CID_13915602 [(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate δ-amyrin acetate|delta-amyrin acetate CID_13915602 ZINC000033986297 MolPort-035-706-384 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CCC=CCCC)C)CC[C@@]6CC[C@@]%14%10C))))C)))))))))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1 HPCVECTWKNBXCO-LNFVHJCCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID008032 CID_5491801 Scutellarein 5-beta-D-glucuronoside scutellarein-5beta-d-glucuronoside CID_5491801 ZINC000059737069 OC(=O)[C@H]1O[C@@H](Oc2c(O)c(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]OccO)cO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)11-5-9(23)13-12(31-11)6-10(24)14(25)18(13)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1 UHZMYIODMYOCOG-BHWDSYMASA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CC(=O)O;CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID008033 CAS_89483-03-4 Apigenin-4'-o-(6-o-malonyl-beta-d-glucoside)-7-o-beta-d-glucuronide apigenin-4'-o-(6-o-malonyl-beta-d-glucoside)-7-o-beta-d-glucuronide OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)CC=O)OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25-,26-,27+,29-,30-/m1/s1 KWPZKEPPMDOLFK-QWPFMXMHSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;c=O;coc;cO;CO IMPPAT3_PHYID008034 CID_5491384 Apigenin 4'-glucoside apigenin-4'-glucoside|apigenin-4'-o-beta-d-glucoside|apigenin-4'-O-β-D-glucoside|apigenin-4'-o-β-d-glucoside|4'-glucoside of apigenin CID_5491384 CHEMBL563492 CHEBI:176093 SCHEMBL3674415 MolPort-001-741-782 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 ICLVCWSZHUZEFT-QNDFHXLGSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID008035 CID_54691412 trans-Caffeate trans-caffeic acid CID_54691412 CHEBI:57770 OC(=O)/C=C/c1ccc(c(c1)O)[O-] OC=O)/C=C/cccccc6)O))[O-] InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO;c[O-] IMPPAT3_PHYID008036 CHEMSPIDER_10270472 Hegoflavone A Hegoflavone A Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)c1cc(O)c(cc1c1cc(=O)c2c(o1)cc(cc2O)O)O)O Occcccc6))CCC=O)ccO6)cccc6O))cccO)ccc6ccc=O)cco6)cccc6O)))O))))))))))O))))))O InChI=1S/C30H20O11/c31-13-3-1-12(2-4-13)23-9-22(38)29-26(40-23)11-20(36)27(30(29)39)16-8-18(34)17(33)7-15(16)24-10-21(37)28-19(35)5-14(32)6-25(28)41-24/h1-8,10-11,23,31-36,39H,9H2 BHTPXPOXTZCVMS-UHFFFAOYSA-N CC1CC(C2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCC3C3CC(O)C4CCCCC4O3)CC12 O=C1CC(c2ccccc2)Oc2ccc(-c3ccccc3-c3cc(=O)c4ccccc4o3)cc21 cO;coc;cC(=O)C;cOC;c=O IMPPAT3_PHYID008037 CHEMSPIDER_10270473 Hegoflavone B Hegoflavone B Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1c1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(c(c1)O)O)O OcccO)ccc6)occc6=O)))cccO)ccc6ccO)cccc6O))C=O)CCO6)cccccc6)O))O)))))))))))))))O InChI=1S/C30H20O12/c31-12-4-19(36)28-21(38)9-24(42-25(28)5-12)13-6-17(34)18(35)7-14(13)27-20(37)10-26-29(30(27)40)22(39)8-23(41-26)11-1-2-15(32)16(33)3-11/h1-7,9-10,23,31-37,40H,8H2 NLHJBTUWWLYCJZ-UHFFFAOYSA-N CC1CC(C2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCC3C3CC(O)C4CCCCC4O3)CC12 O=C1CC(c2ccccc2)Oc2ccc(-c3ccccc3-c3cc(=O)c4ccccc4o3)cc21 cO;cOC;coc;c=O;cC(=O)C IMPPAT3_PHYID008038 CID_91710264 (S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate lyratyl acetate|lyratol acetate|Lyratol acetate CID_91710264 ZINC000014583970 C=C[C@H](C(=C)C)/C=C(/COC(=O)C)\C C=C[C@H]C=C)C))/C=C/COC=O)C))))\C InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1 MYZPBDIATBBLPX-PMDBQALLSA-N C=CC;C=C(C)C;C/C(C)=C/C;COC(C)=O IMPPAT3_PHYID008039 CID_12866770 5-Methyl-2-(propan-2-yl)phenyl pentanoate thymyl valerate|Thymyl valerate CID_12866770 SCHEMBL249973 CCCCC(=O)Oc1cc(C)ccc1C(C)C CCCCC=O)OcccC)ccc6CC)C InChI=1S/C15H22O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h8-11H,5-7H2,1-4H3 RIJOKQDIPZLLFF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID008040 CID_188297 Santamarine balchanin|santamarine|balchanin|Santamarine|santamarin CID_188297 CHEMBL89311 CHEBI:9023 ZINC000004098178 15D6KW291H SCHEMBL2551388 MolPort-035-706-215 CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O CC=CC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 PLSSEPIRACGCBO-PFFFPCNUSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C1CCC1CCC=CC12 CC=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID008041 CID_101297611 Amarasterone A amarasterone a CID_101297611 CC[C@@H](C(CO)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O CC[C@@H]CCO))C))C[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O InChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,16-18,20,22-25,30,32-36H,6-11,13-15H2,1-5H3/t16?,17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1 GTRXMTZSWNWUAX-YAUYKCKZSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008042 CID_101297612 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one amarasterone b CID_101297612 ZINC000255286625 OCC[C@@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O OCC[C@@H]CC)C))C[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O InChI=1S/C29H48O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h13,16-18,20,22-25,30,32-36H,6-12,14-15H2,1-5H3/t17?,18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m0/s1 ZAZAHHNLVSCQOT-AOEYYGOVSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008043 CID_119444 Cyasterone cyasterone|Cyasterone CID_119444 CHEMBL494249 CHEBI:29012 ZINC000008214375 SCHEMBL990321 MolPort-020-005-955 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]C[C@@H][C@@H]C)OC=O)[C@H]5C)))))))O))O)C))))))C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 NEFYSBQJYCICOG-YSEUJXISSA-N CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1 OC1CC(CCCC2CCC3C2CCC2C4CCCCC4C(O)CC32)CO1 O=C1CC(CCCC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)CO1 CO;CC(=O)C=C(C)C;COC(=O)C IMPPAT3_PHYID008044 CID_56841054 Isocyasterone isocyasterone|Isocyasterone CID_56841054 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@@H]1C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@][C@@H]C[C@@H][C@@H]C)OC=O)[C@@H]5C)))))))O))O)C))))))C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1 NEFYSBQJYCICOG-KBTANIATSA-N CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1 OC1CC(CCCC2CCC3C2CCC2C4CCCCC4C(O)CC32)CO1 O=C1CC(CCCC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)CO1 CO;CC(=O)C=C(C)C;COC(=O)C IMPPAT3_PHYID008045 CID_70697320 Capitasterone capitasterone CID_70697320 CHEMBL2087161 CCC1C[C@@H](OC(=O)C1C)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C CCCC[C@@H]OC=O)C6C))))[C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 GGAHWMQNGYKGTF-KPFQKXPQSA-N CC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCCCC4C(O)CC32)O1 O=C1CCCC(CC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)O1 CO;CC(=O)OC;CC(=O)C=C(C)C IMPPAT3_PHYID008046 CID_5459896 Cycasin cycasin|Cycasin CID_5459896 ZINC000100611631 9H51HL0E1D OC[C@H]1O[C@@H](OC/N=[N+](/C)\[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/N=[N+]/C)\[O-])))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1 YHLRMABUJXBLCK-LBCXAKKBSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/[N+]([O-])=N/CO[C@@H](C)OC IMPPAT3_PHYID008047 CID_71437113 2,3-Dihydrohinokiflavone 2,3-dihydrohinokiflavone CID_71437113 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O)O Occcccc6))ccc=O)cco6)cccc6O))Occcccc6))CCC=O)ccO6)cccc6O)))O))))))))))))))O InChI=1S/C30H20O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-10,12-13,23,31-33,36-37H,11H2 DZUMWIOUSTYKKH-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12 O=C1CC(c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)Oc2ccccc21 cO;cOC;c=O;coc;cOc;cC(=O)C IMPPAT3_PHYID008048 CID_5315459 Bilobetin bilobetin CID_5315459 CHEMBL378188 ZINC000003979028 SCHEMBL13485655 MolPort-006-069-278 COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6ccO)cccc6occc6=O)))cccccc6))O)))))))))O)))))))ccc=O)cco6)cccc6O)))O InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 IWEIJEPIYMAGTH-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID008049 CID_439637 Laminaribiose 3-o-beta-d-mannopyranosyl-d-mannose|laminaribiose|Laminaribiose CID_439637 CHEBI:18411 SCHEMBL22769645 OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 QIGJYVCQYDKYDW-LCOYTZNXSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCOCC2)OC1 C1CCC(OC2CCOCC2)OC1 CO;COC(O)C;CO[C@@H](C)OC IMPPAT3_PHYID008050 CID_9576780 (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium macrozamin|Macrozamin CID_9576780 CHEBI:6628 ZINC000004097628 O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC/N=[N+](/C)\[O-] O[C@@H][C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O))O))OC/N=[N+]/C)\[O-] InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1 DQCANINXHQSIAW-PIPPMKSRSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;C/[N+]([O-])=N/CO[C@@H](C)OC IMPPAT3_PHYID008051 CHEMSPIDER_4478239 Neocycasin C Neocycasin C OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)OCN=[N+](C)[O-])[C@@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]CO))O[C@@H][C@@H]6O))OCN=[N+]C)[O-])))))))))))[C@@H][C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C20H36N2O17/c1-22(33)21-5-34-18-14(31)16(10(27)7(3-24)35-18)39-20-15(32)17(11(28)8(4-25)37-20)38-19-13(30)12(29)9(26)6(2-23)36-19/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+/m1/s1 FCXHJKPMEANTKH-WBAVWJKJSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1 C1CCC(OC2CCOC(OC3CCOCC3)C2)OC1 CO;CO[C@@H](C)OC;C[N+]([O-])=NCO[C@H](C)OC IMPPAT3_PHYID008052 CID_5494868 Sotetsuflavone sotesuflavone|sotetsuflavone|Sotetsuflavone CID_5494868 CHEMBL450522 ZINC000044351165 AL6OQW24CT SCHEMBL4467051 MolPort-044-727-295 COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)oc(cc2=O)c1ccc(cc1)O COcccO)ccc6cccccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))occc6=O)))cccccc6))O InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3 OIFVLHZEBAXHPM-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;c=O;cO;coc IMPPAT3_PHYID008053 CAS_2288-32-6 Neocycasin-a neocycasin-a OCC1OC(OC/N=[N+](\C)/[O-])C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOC/N=[N+]\C)/[O-])))))CCC6O))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C14H26N2O12/c1-16(24)15-4-25-13-11(23)12(8(20)6(3-18)26-13)28-14-10(22)9(21)7(19)5(2-17)27-14/h5-14,17-23H,2-4H2,1H3/b16-15+ JJUIEUVEXJLADW-FOCLMDBBSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCOCC2)OC1 C1CCC(OC2CCOCC2)OC1 CO;COC(OC/N=[N+](\C)[O-])C;COC(C)OC IMPPAT3_PHYID008054 CAS_2697-20-3 Neocycasin-b neocycasin-b OCC1OC(OCC2OC(OC/N=[N+](/C)\[O-])C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOC/N=[N+]/C)\[O-])))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/b16-15- TUCYOFDDNLIGIA-NXVVXOECSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;COC(OC)C;COC(OC/N=[N+](/C)[O-])C IMPPAT3_PHYID008055 CID_9980790 Biflavone biflavone CID_9980790 CHEMBL1779468 ZINC000071333995 SCHEMBL693914 O=c1c(c(oc2c1cccc2)c1ccccc1)c1c(oc2c(c1=O)cccc2)c1ccccc1 O=cccocc6cccc6)))))))cccccc6)))))))ccoccc6=O))cccc6)))))))cccccc6 InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H UFJORDZSBNSRQT-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=c1c(-c2c(-c3ccccc3)oc3ccccc3c2=O)c(-c2ccccc2)oc2ccccc12 c=O;coc IMPPAT3_PHYID008056 CID_44566609 Isocyclamin isocyclamin|Isocyclamin CID_44566609 CHEMBL449272 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-61)13-14-57(31,23-78-58)32(63)16-56(55,58)6)54(29,4)10-9-33(52)83-50-45(85-49-44(74)40(70)36(66)26(18-60)80-49)38(68)28(21-77-50)82-51-46(84-48-42(72)34(64)24(62)19-75-48)41(71)37(67)27(81-51)20-76-47-43(73)39(69)35(65)25(17-59)79-47/h22,24-51,59-60,62-74H,7-21,23H2,1-6H3/t24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,53-,54-,55+,56-,57+,58-/m0/s1 OPQUPAIXWBVUBV-KNVVNGEPSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C(CC4CCCCC4)C3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=O;COC IMPPAT3_PHYID008057 CID_198016 Saponin cyclamine CID_198016 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CCC34[C@@]2(C)C[C@H](C2([C@@H]4C[C@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CCC[C@@]6C)C[C@H]C[C@@H]6C[C@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29?,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,53-,54+,55-,56+,57?,58?/m1/s1 MAEBCGDGGATMSC-OSHGGGOQSA-N C1CCC(CC2CCCCC2CC2C(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)CCC(CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@H](C)OC;CC=O;COC IMPPAT3_PHYID008058 CID_3084718 Cycleapeltine cycleapeltine CID_3084718 CHEMBL507220 ZINC000042835300 COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6O))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 YJRWQNIRFXVBRB-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID008059 CID_3082494 Tetrandrine metabolite, N'-nor-D- cycleanorine|Cycleanorine CID_3082494 ZINC000070455475 COc1c(OC)cc2c3c1Oc1cc4[C@@H](NCCc4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1 COccOC))cccc6Occc[C@@H]NCCc6cc%10OC))))))))CccccOcccC[C@@H]%18NCC%22))C))))ccc6OC)))))))))cc6 InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29-/m0/s1 LHIFPLJVJKKRTD-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc;CNC IMPPAT3_PHYID008060 CID_73481 Fangchinoline fangchinoline|(+)limacine CID_73481 CHEMBL504256 CHEBI:132893 ZINC000038148193 953592C3ZB SCHEMBL1460487 MolPort-020-005-723 COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C COcccCCN[C@@H]c6cc%10O))Occcccc6OC))))CCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 IIQSJHUEZBTSAT-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID008061 CID_14947 Chondrocurine chondocurine CID_14947 ZINC000029483258 LJ6BM02KTM SCHEMBL7161867 COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))ccc6)OC)))O))))))))))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1 NGZXDRGWBULKFA-WUFINQPMSA-N C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID008062 CID_10031631 Repandine (-)repandine CID_10031631 CHEMBL510022 ZINC000042850970 COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 HGNHIFJNOKGSKI-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID008063 CID_73664 Pheanthine sphaeranthine|phaeanthine CID_73664 CHEMBL445477 ZINC000028115899 DDW9ZLW86P SCHEMBL14917340 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1 WVTKBKWTSCPRNU-LOYHVIPDSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID008064 CID_102004675 Qianhucoumarin G leptophyllin|Leptophyllin CID_102004675 ZINC000014689153 MolPort-039-338-538 O=c1ccc2c(o1)c(O)c1c(c2)C[C@@H](O1)C(O)(C)C O=ccccco6)cO)ccc6)C[C@@H]O5)CO)C)C InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m1/s1 FVFQELHSZVFPDZ-SECBINFHSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;coc;cO;cOC;CO IMPPAT3_PHYID008065 CID_185756 Leptophylloside leptophylloside|Isorutarin|Leptophylloside|isorutarin CID_185756 CHEBI:176054 ZINC000031502634 OC[C@H]1O[C@@H](OC([C@H]2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1 QZUDEXAHKXCIDG-NUUDRHLNSA-N CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1 OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1 O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3 CO;CO[C@@H](C)OC;cOC;cO;c=O;coc IMPPAT3_PHYID008066 CID_3083726 8-Hydroxybergapten 9-hydroxy-4-methoxypsoralen|9-oh-4-ome-psoralen CID_3083726 CHEMBL1934069 CHEBI:174187 ZINC000013322992 SCHEMBL6361059 MolPort-000-882-132 COc1c2ccc(=O)oc2c(c2c1cco2)O COccccc=O)oc6ccc%10cco5)))))O InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3 MVJHUMZXIJPVHV-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;c=O;coc;cO IMPPAT3_PHYID008067 CID_9992853 (-)-trans-Khellactone trans-khellactone CID_9992853 CHEMBL72096 ZINC000001708422 CIJ6HK1AGB O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C O=ccccco6)cccc6))OC[C@@H][C@H]6O))O))C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m0/s1 HKXQUNNSKMWIKJ-WCQYABFASA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 c=O;coc;cOC;CO IMPPAT3_PHYID008068 CID_14161394 Saringosterol saringosterol|Saringosterol CID_14161394 CHEMBL252366 C=CC(C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O C=CCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C))))O InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1 OPGVEUGCNGNPSX-SVSQYMGHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID008069 CID_101282726 (3R,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one marmelolactone a|Marmelolactone A CID_101282726 ZINC000196811093 CC(=C)/C=C/[C@H]1OC(=O)[C@@H](C1)C CC=C)/C=C/[C@H]OC=O)[C@@H]C5)C InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9-/m1/s1 VOJBXZDIFIJUKD-HOMPQPGZSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C=C(C)/C=C/C;COC(=O)C IMPPAT3_PHYID008070 CID_101282733 Marmelolactone B marmelolactone b|Marmelolactone B CID_101282733 ZINC000196811071 CC(=C)/C=C/[C@@H]1OC(=O)[C@@H](C1)C CC=C)/C=C/[C@@H]OC=O)[C@@H]C5)C InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m1/s1 VOJBXZDIFIJUKD-VJIGKBMESA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C=C(C)/C=C/C;COC(=O)C IMPPAT3_PHYID008071 CID_131751905 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxolane marmelo oxide a CID_131751905 CC1COC(C1)/C=C\C(=C)C CCCOCC5)/C=C\C=C)C InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4- SULWOTZUSYCRIP-PLNGDYQASA-N C1CCCC1 C1CCOC1 C1CCOC1 COC;C=C(C)/C=C\C IMPPAT3_PHYID008072 CID_429065 Ethyl crotonate ethyl crotonate|ethyl 2-butenoate CID_429065 CHEMBL3273403 CHEBI:173393 ZINC000001680395 99YUC7A1X1 SCHEMBL24483 MolPort-001-784-290 CCOC(=O)/C=C/C CCOC=O)/C=C/C InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+ ZFDIRQKJPRINOQ-HWKANZROSA-N C/C=C/C(=O)OC IMPPAT3_PHYID008073 CID_5281163 Ethyl tiglate ethyl tiglate CID_5281163 CHEMBL299599 CHEBI:4892 ZINC000000897516 0MQ7E9082G SCHEMBL111293 MolPort-003-896-114 CCOC(=O)/C(=C/C)/C CCOC=O)/C=C/C))/C InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ OAPHLAAOJMTMLY-GQCTYLIASA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID008074 CID_537536 5-Hexenyl acetate 5-hexenyl acetate CID_537536 ZINC000002528274 SCHEMBL649480 C=CCCCCOC(=O)C C=CCCCCOC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3 MPLWNENKBSBMFN-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID008075 CID_61934 Ethyl 4-octenoate ethyl 4-octenoate CID_61934 CHEBI:87575 CCCC=CCCC(=O)OCC CCCC=CCCC=O)OCC InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3 WRUZCQAJIHSQPL-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID008076 CID_5364399 2-Octenoic acid, ethyl ester ethyl 2-octenoate CID_5364399 ZINC000002040380 44BPD919TX SCHEMBL872985 MolPort-003-913-208 CCCCC/C=C/C(=O)OCC CCCCC/C=C/C=O)OCC InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+ AISZSTYLOVXFII-CMDGGOBGSA-N C/C=C/C(=O)OC IMPPAT3_PHYID008077 CID_69351 Propyl octanoate propyl octanoate|Propyl octanoate CID_69351 CHEBI:87374 ZINC000001608542 SCHEMBL333554 MolPort-006-112-128 CCCCCCCC(=O)OCCC CCCCCCCC=O)OCCC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3 IDHBLVYDNJDWNO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008078 CID_79582 Isobutyl octanoate isobutyl octanoate|Isobutyl octanoate CID_79582 ZINC000001608724 6GT8657GUF SCHEMBL332921 CCCCCCCC(=O)OCC(C)C CCCCCCCC=O)OCCC)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3 CFQRBRGFNFRMBD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008079 CID_10176665 4-Hydroxy-beta-ionone 4-hydroxy-β-ionone CID_10176665 SCHEMBL8011545 CC(=O)/C=C/C1=C(C)C(O)CCC1(C)C CC=O)/C=C/C=CC)CO)CCC6C)C InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3/b6-5+ LICNQDPDQQOXCU-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C(=C(C)C)C;CO IMPPAT3_PHYID008080 CID_14135402 blumenol B 7,8-dihydrovomifoliol CID_14135402 CHEMBL444659 ZINC000013331156 MolPort-035-706-266 C[C@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O C[C@H]CC[C@@]O)C=CC=O)CC6C)C)))))C)))))O InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1 CWOFGGNDZOPNFG-ZWNOBZJWSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008081 CID_66963592 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol 2,2,6,7-tetramethyl bicyclo[4.3.0]nona-4,9(1)-dien-8-ol CID_66963592 SCHEMBL1245659 OC1C=C2C(C1C)(C)C=CCC2(C)C OCC=CCC5C))C)C=CCC6C)C InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3 MHUYBIUXLMLCJM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=CC2CCC=C2CC1 CO;CC=C(C)C;CC=CC IMPPAT3_PHYID008082 CHEMSPIDER_10197336 Linarioside Linarioside OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)[C@@H]([C@H]3O)Cl)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@@H][C@H]5O))Cl))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H23ClO10/c1-14(22)9-13(24-3-2-15(9,23)11(21)10(14)16)26-12-8(20)7(19)6(18)5(4-17)25-12/h2-3,5-13,17-23H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11-,12+,13+,14-,15+/m1/s1 DRWIVSAUXCDFQK-XNMVDKJESA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;CCl IMPPAT3_PHYID008083 CID_158101 7beta-Hydroxy-8-epiiridodial glucoside 7-beta-hydroxy-8-epiiridodial glucoside CID_158101 C[C@H]1CC[C@@H]2[C@H]1C(OC=C2)O[C@H]1O[C@H](C(O)O)[C@@]([C@@H]([C@H]1O)O)(C)O C[C@H]CC[C@@H][C@H]5COC=C6)))O[C@H]O[C@H]CO)O))[C@@][C@@H][C@H]6O))O))C)O InChI=1S/C16H26O8/c1-7-3-4-8-5-6-22-14(9(7)8)24-15-10(17)11(18)16(2,21)12(23-15)13(19)20/h5-15,17-21H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,14?,15+,16-/m0/s1 AHCVIJNMKOENQS-WDOHRPESSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO[C@H](OC1CCC=CO1)C;CC(O)O;CO IMPPAT3_PHYID008084 CID_3086629 5-Hydroxy-3-methoxyphenanthrene-1,4-dione cymbinodin a|Cymbinodin A CID_3086629 COC1=CC(=O)c2c(C1=O)c1c(O)cccc1cc2 COC=CC=O)ccC6=O))ccO)cccc6cc%10 InChI=1S/C15H10O4/c1-19-12-7-11(17)9-6-5-8-3-2-4-10(16)13(8)14(9)15(12)18/h2-7,16H,1H3 DDEQWQREGNUPCT-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1CCCCC12 OC1CCC(O)C2C1CCC1CCCCC12 O=C1C=CC(=O)c2c1ccc1ccccc21 COC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID008085 CID_86150014 4-[2-(3-Hydroxyphenyl)ethyl]-2,6-dimethoxyphenol aloifol i CID_86150014 SCHEMBL18563067 COc1cc(CCc2cccc(c2)O)cc(c1O)OC COcccCCcccccc6)O))))))))ccc6O))OC InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3 HJFGFCYQHBUEMB-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID008086 CID_101316899 Cymbidoside cymbidoside|Cymbidoside CID_101316899 OC[C@H]1O[C@@H](OCC2C(=O)CC[C@]34[C@H]2CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C(C[C@@](C(O)(C)C)(CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCC=O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@]CO)C)C))CO))O)))O))C))))))C))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H60O11/c1-19(24(40)14-36(45,18-38)31(2,3)44)21-8-10-33(5)26-7-6-22-20(16-46-30-29(43)28(42)27(41)25(15-37)47-30)23(39)9-11-34(22)17-35(26,34)13-12-32(21,33)4/h19-22,24-30,37-38,40-45H,6-18H2,1-5H3/t19-,20?,21+,22-,24?,25+,26-,27+,28-,29+,30+,32+,33-,34+,35-,36-/m0/s1 HESDANYIVQLPLI-PTPJIFFCSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1CCC1CCCCC1 OC1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1 CO;CO[C@@H](C)OC;CC(=O)C IMPPAT3_PHYID008087 CID_102117096 (1R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one cymbopogone|Cymbopogone CID_102117096 CC([C@H]1CC[C@]2([C@@H]1[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C)C CC[C@H]CC[C@][C@@H]5[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C))))))C)))))C InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23+,24-,25+,26+,27+,28-,29+,30-/m0/s1 XMXDAZKCHXDKLX-BAZAAFERSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C IMPPAT3_PHYID008088 CID_101316729 (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-8-methylidene-1-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol cymbopogonol|cymbopogonol|Cymbopogonol CID_101316729 CC([C@H]1CC[C@]2([C@@H]1[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CC[C@@H](C1=C)O)C)C)C)C CC[C@H]CC[C@][C@@H]5[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@][C@H]6CC[C@@H]C6=C))O)))))C)))))C))))))C)))))C InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1 QEDMSLJZGCZBIF-IAXNPJMPSA-N CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 CC1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 C=C1CCCC2C1CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID008089 CID_31358 5,5-Dimethyl-1,3-cyclohexanedione Methone|dimedone CID_31358 ZINC000100008249 B2B5DSX2FC SCHEMBL123127 MolPort-000-154-574 O=C1CC(=O)CC(C1)(C)C O=CCC=O)CCC6)C)C InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 BADXJIPKFRBFOT-UHFFFAOYSA-N CC1CCCC(C)C1 OC1CCCC(O)C1 O=C1CCCC(=O)C1 CC(=O)C IMPPAT3_PHYID008090 CID_97932 2,6,6-Trimethylcyclohex-2-ene-1-methanol α- cyclogeraniol+|α-cyclogeraniol CID_97932 SCHEMBL4668057 OCC1C(=CCCC1(C)C)C OCCC=CCCC6C)C)))))C InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,9,11H,4,6-7H2,1-3H3 WFBRXMMODZGJPF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID008091 CID_54438079 2,7-Dimethyl-octadiene 2,7-dimethyloctadiene CID_54438079 CC(CCC=CC(=C)C)C CCCCC=CC=C)C))))))C InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h5,7,10H,1,6,8H2,2-4H3 XOAUNGGNONXOND-UHFFFAOYSA-N C=C(C)C=CC IMPPAT3_PHYID008092 CID_78236 4-Nonanone 4-nonanone|propyl amyl ketone CID_78236 ZINC000002167283 SCHEMBL129432 MolPort-001-787-648 CCCCCC(=O)CCC CCCCCC=O)CCC InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3 TYBCSQFBSWACAA-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID008093 CID_549684 Cyclohexanepropanol, 2,2-dimethyl-6-methylene- cyclohexanepropanol-2,2dimethyl-6-methylene CID_549684 OCCCC1C(=C)CCCC1(C)C OCCCCC=C)CCCC6C)C InChI=1S/C12H22O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h11,13H,1,4-9H2,2-3H3 FKUIYDFLMWSYME-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID008094 CID_132277303 Epoxy-linalool oxide epoxy-linalool oxide CID_132277303 CC(=CCCC(C12OC2O1)(O)C)C CC=CCCCCOC3O4))))O)C)))))C InChI=1S/C10H16O3/c1-7(2)5-4-6-9(3,11)10-8(12-10)13-10/h5,8,11H,4,6H2,1-3H3 ZVGWOCIJIRIBKL-UHFFFAOYSA-N C1C2CC12 O1C2OC12 O1C2OC12 CC=C(C)C;CC12OC1O2;CO IMPPAT3_PHYID008095 CID_527217 Isointermedeol isointermedeol|(-)-neointermedeol CID_527217 CC(=C)C1CCC2(C(C1)C(C)(O)CCC2)C CC=C)CCCCCC6)CC)O)CCC6)))))C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3 DPQYOKVMVCQHMY-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID008096 CID_12308619 Arundoin 3alpha-methoxy-9(11)-arborinene|arundoin|me ether-3beta-9(11)-fernen-3-ol|arundoin CID_12308619 CHEBI:80794 ZINC000039205517 SCHEMBL3679263 CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C CO[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1 MRNPHCMRIQYRFU-KXUMSINMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 COC;CC=C(C)C IMPPAT3_PHYID008097 CID_12508287 Heptenol heptenol CID_12508287 SCHEMBL28823 CCCCC/C=C/O CCCCC/C=C/O InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h6-8H,2-5H2,1H3/b7-6+ HDQDUBPEBVXIBJ-VOTSOKGWSA-N C/C=C/O IMPPAT3_PHYID008098 CID_91747872 Eudesm-3-en-7-ol Eudesm-3-en-7-ol CID_91747872 CC1C=CC[C@@]2(C1CC(O)(CC2)C(C)C)C CCC=CC[C@@]C6CCO)CC6))CC)C)))))C InChI=1S/C15H26O/c1-11(2)15(16)9-8-14(4)7-5-6-12(3)13(14)10-15/h5-6,11-13,16H,7-10H2,1-4H3/t12?,13?,14-,15?/m0/s1 QTYOCPHBJLCFIG-YFXXHVASSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CO;CC=CC IMPPAT3_PHYID008099 CHEMSPIDER_4934713 Bisabolone bisabolone O=C(C(C)C)CCC(C1CCC(=CC1)C)C O=CCC)C))CCCCCCC=CC6))C)))))C InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3 FFZCGQYOMOOQNB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID008100 CID_13092559 Bisabolol oxide A bisabolol oxide a|bisabolol oxide (isomer) CID_13092559 CHEBI:80719 ZINC000005767266 16AE65F94Y CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O CC=CC[C@H]CC6))[C@]C)CC[C@@H]CO6)C)C))O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 WJHRAVIQWFQMKF-IPYPFGDCSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCO2)CC1 C1=CCC(C2CCCCO2)CC1 CO;CC=C(C)C;COC IMPPAT3_PHYID008101 CID_129700733 Cadinene dihydrochloride cadinene dihydrochloride CID_129700733 CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C.Cl.Cl CC=C[C@H][C@@H]CC6))C=CC[C@H]6CC)C)))))C.Cl.Cl InChI=1S/C15H24.2ClH/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14;;/h6,9-10,13-15H,5,7-8H2,1-4H3;2*1H/t13-,14-,15+;;/m0../s1 MDAKBUMVSGJSNG-DPJDSMRSSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC(=CC)C;CC=C(C)C;Cl IMPPAT3_PHYID008102 CID_79023 Diosphenol diosphenol|2-hydroxy piperitone|2-hydroxypiperitone|buccocamphor|2-hydroxy-piperitone|4-hydroxy piperitone CID_79023 CHEBI:4632 4221SIG7EK SCHEMBL873797 CC(C1CCC(=C(C1=O)O)C)C CCCCCC=CC6=O))O))C)))))C InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3 QSIMLPCPCXVYDD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C(O)=C(C)C IMPPAT3_PHYID008103 CID_595121 Dihydro-cis-alpha-copaene-8-ol dihydro-cis-α-copaene-8-ol CID_595121 CC(C1C(O)CC2(C3C1C2C(CC3)C)C)C CCCCO)CCCC6C4CCC6))C)))))C)))))C InChI=1S/C15H26O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h8-14,16H,5-7H2,1-4H3 QULDBKHTWZIUJN-UHFFFAOYSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 CO IMPPAT3_PHYID008104 CID_593889 Cadala-1(10),3,8-triene cadala-1(10) 3 8 triene|cadala-1(10),3,8-triene|Cadala-1(10),3,8-triene CID_593889 CC1C=CC2=C(C)C=CC(C2C1)C(C)C CCC=CC=CC)C=CCC6C%10))CC)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-8,10-11,13,15H,9H2,1-4H3 GHOAKWKHPKLCNK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCC=CC2=C1 CC=CC1=C(C)C=CCC1 IMPPAT3_PHYID008105 CID_106658 1,4-Methanoazulen-7(1H)-one, octahydro-1,5,5,8a-tetramethyl- 1,4-methanoazulen-7(1h)-one,octahydro-1,5,5,8a-tetramethyl- CID_106658 SCHEMBL6568318 O=C1CC(C)(C)C2C3C(C1)(C)C(C2)(C)CC3 O=CCCC)C)CCCC7)C)CC5)C)CC5 InChI=1S/C15H24O/c1-13(2)7-10(16)8-15(4)11-5-6-14(15,3)9-12(11)13/h11-12H,5-9H2,1-4H3 BMLTXHGGEJNZIS-UHFFFAOYSA-N CC1CCC2CC3CCC2C3C1 OC1CCC2CC3CCC2C3C1 O=C1CCC2CC3CCC2C3C1 CC(=O)C IMPPAT3_PHYID008106 CID_594234 6-Isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol 6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol|6-isopropenyl-4,8-dimethyl-1,2,3,5,6,7,8,8-octahydro-naphthalen-2-ol|6-Isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol CID_594234 OC1CC(=C2C(C1)(C)CCC(C2)C(=C)C)C OCCC=CCC6)C)CCCC6)C=C)C)))))))C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h12-13,16H,1,5-9H2,2-4H3 NFZWWJWNBXICBW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID008107 CID_61362 d-Piperitone (+)-piperitone|d-piperitone CID_61362 CHEBI:41 ZINC000014589005 8ZZ2GU5WBU SCHEMBL1248697 CC1=CC(=O)[C@@H](CC1)C(C)C CC=CC=O)[C@@H]CC6))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1 YSTPAHQEHQSRJD-VIFPVBQESA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=CC(=O)C)C IMPPAT3_PHYID008108 CID_6365696 Geranyl octanoate geranyl octanoate CID_6365696 ZINC000002384594 SCHEMBL756947 CCCCCCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCCCCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+ YYBMOGCOPQVSLQ-SAPNQHFASA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008109 CHEMSPIDER_9511531 Cymbodiacetal Cymbodiacetal CC(=C)[C@@H]1CC[C@]23[C@](C1)(O)O[C@]1(CC2)[C@@](O3)(O)C[C@@H](CC1)C(=C)C CC=C)[C@@H]CC[C@][C@]C6)O)O[C@]CC6))[C@@]O6)O)C[C@@H]CC6))C=C)C InChI=1S/C20H30O4/c1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18-,19-,20-/m1/s1 WNSFNRZOIJSTPM-BZIXAJQCSA-N C1CCC23CCC4(CCCCC4C2)CC3C1 C1CCC23CCC4(CCCCC4O2)OC3C1 C1CCC23CCC4(CCCCC4O2)OC3C1 C=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID008110 CID_549291 4-Isopropenylcyclohexanone 4-isopropenylcyclohexanone CID_549291 SCHEMBL8486388 CC(=C)C1CCC(=O)CC1 CC=C)CCCC=O)CC6 InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h8H,1,3-6H2,2H3 YQMUZRNPCVSBEH-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=C(C)C;CC(=O)C IMPPAT3_PHYID008111 CID_6450452 Geranyl heptanoate geranyl heptanoate|geranyl-n-heptanoate CID_6450452 SCHEMBL7707399 CCCCCCC(=O)OC/C=C(/CCC=C(C)C)\C CCCCCCC=O)OC/C=C/CCC=CC)C)))))\C InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+ NSMHPPLPBQPIQJ-DTQAZKPQSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008112 CID_21057 1-Hepten-3-OL hept-1-en-3-ol|1-hepten-3-ol CID_21057 39TWV35509 SCHEMBL187210 CCCCC(C=C)O CCCCCC=C))O InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 PZKFYTOLVRCMOA-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID008113 CID_5352147 (Z)-Sesquilavandulol cis-sesquilavandulol|(2)-sesquilavandulol|sesquilavandulol (z) CID_5352147 OCC(C(=C)C)C/C=C(\CCC=C(C)C)/C OCCC=C)C))C/C=C\CCC=CC)C)))))/C InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9- JTSPVWIYQLSMER-ZROIWOOFSA-N CO;C=C(C)C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID008114 CID_12587 4-Methylpentanoic acid 4-methyl-pentanoic-acid|isocaproic acid|Isocaproic acid CID_12587 CHEMBL1230308 CHEBI:74903 ZINC000000391113 4G4U8JA28T SCHEMBL25603 MolPort-001-788-350 CC(CCC(=O)O)C CCCCC=O)O))))C InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) FGKJLKRYENPLQH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID008115 CID_91749975 Carvotanacetone, 8-acetoxy 1-carvotanacetone CID_91749975 CC(=O)OCC([C@@H]1CC=C(C(=O)C1)C)C CC=O)OCC[C@@H]CC=CC=O)C6))C)))))C InChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m1/s1 PCFLUBMQGSCZOX-HCCKASOXSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 COC(C)=O;CC=C(C)C(=O)C IMPPAT3_PHYID008116 CID_5365899 3,3,5-Trimethyl-1,5-heptadiene 3,3,5-trimethyl-1, 5-heptadiene|3,3,5-trimethyl-1,5-heptadiene|3,3,5-trimethylhept-1,5-diene CID_5365899 SCHEMBL11766519 C/C=C(/CC(C=C)(C)C)\C C/C=C/CCC=C))C)C)))\C InChI=1S/C10H18/c1-6-9(3)8-10(4,5)7-2/h6-7H,2,8H2,1,3-5H3/b9-6+ LYSNVLBVPTUPMT-RMKNXTFCSA-N C/C=C(/C)C;C=CC IMPPAT3_PHYID008117 CID_111470 8-Methylnonanoic acid isocapric acid CID_111470 ZINC000002043770 LW5786QCKT SCHEMBL633844 MolPort-001-764-457 CC(CCCCCCC(=O)O)C CCCCCCCCC=O)O))))))))C InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) OAOABCKPVCUNKO-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID008118 CID_91753503 gamma-Cadinol γ-cadinol|gamma-Cadinol CID_91753503 CC1=CCC2C(C1)[C@H](CC[C@]2(C)O)C(C)C CC=CCCCC6)[C@H]CC[C@]6C)O))))CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15+/m1/s1 INTCVZZCTDGTCB-URGYJCLVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID008119 CHEMSPIDER_470727 Ledene alcohol ledene alcohol CC1CC=C2C1C1C(C1(C)C)CCC2(C)O CCCC=CC5CCC3C)C))CCC7C)O InChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h6,9,11-13,16H,5,7-8H2,1-4H3 RMMXVRYYNCFLLS-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2CCCC3CC3C2CC1 CC=C(C)C;CO IMPPAT3_PHYID008120 CID_72948694 Caudatin caudatin CID_72948694 ZINC000071789786 O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@](O)(CC2)C(=O)C)O)O)O)/C=C(/C(C)C)\C O=CO[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@]O)CC5))C=O)C))))O))O))))))O)))))))))/C=C/CC)C))\C InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1 VWLXIXALPNYWFH-UBHIOMQOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C(C)=C/C(=O)OC;CC=C(C)C;CO;CC(C)=O IMPPAT3_PHYID008121 CID_102005844 Gagamine gagamine|Gagamine CID_102005844 O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2cccnc2)[C@]2([C@]3(O)CC[C@@]2(O)C(O)C)C)O)C1)C O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)ccccnc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O))))C6))C InChI=1S/C27H37NO7/c1-16(29)25(32)10-11-27(34)24(25,3)21(35-22(31)17-5-4-12-28-15-17)14-20-23(2)8-7-19(30)13-18(23)6-9-26(20,27)33/h4-6,12,15-16,19-21,29-30,32-34H,7-11,13-14H2,1-3H3/t16?,19-,20+,21+,23-,24+,25+,26-,27+/m0/s1 DRPIMPNUZUSUTN-WNCHUELASA-N CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCNC1 O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1cccnc1 CO;CC=C(C)C;cC(=O)OC;cnc IMPPAT3_PHYID008122 CID_101316799 Kidjolanin kidjolanin|Kidjolanin CID_101316799 O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@](O)(CC2)C(=O)C)O)O)O)/C=C/c1ccccc1 O=CO[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@]O)CC5))C=O)C))))O))O))))))O)))))))))/C=C/cccccc6 InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1 NXDYHYDLOHUSEW-HTGUHCDGSA-N CC(CCC1CCCCC1)CC1CC2C3CCCCC3CCC2C2CCCC12 OC(CCC1CCCCC1)OC1CC2C3CCCCC3CCC2C2CCCC12 O=C(C=Cc1ccccc1)OC1CC2C3CCCCC3=CCC2C2CCCC12 c/C=C/C(=O)OC;CC=C(C)C;CO;CC(C)=O IMPPAT3_PHYID008123 CID_22212439 Metaplexigenin metaplexigenin|Metaplexigenin CID_22212439 CHEMBL470980 ZINC000040401256 CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(=O)C)O)O)O CC=O)O[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@@]O)CC5))C=O)C))))O))O))))))O InChI=1S/C23H34O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(30-14(2)25)12-17-19(3)7-6-16(26)11-15(19)5-8-22(17,23)28/h5,16-18,26-29H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+/m0/s1 RGWATMSCHWACQV-KTUMBQNLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C;CO;CC(C)=O IMPPAT3_PHYID008124 CID_21725018 Wilfoside C1G wilfoside c1g CID_21725018 SCHEMBL16656571 CO[C@H]1C[C@@H](O[C@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C CO[C@H]C[C@@H]O[C@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))\C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61+,62-/m1/s1 SVKCWFDZGPCWRM-YFJFQJJDSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)C6)CC5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;CC=C(C)C;C/C(C)=C/C(=O)OC;CC(C)=O IMPPAT3_PHYID008125 CID_5469231 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate wilfoside c1n CID_5469231 CHEMBL1997757 COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)O)C COCCCO[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))\C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCCCOC))CCO6)C))O)))))))))))))))))C InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30?,31?,32?,33?,36-,37?,38?,39?,40?,41+,42+,44?,45?,46?,47?,48?,49?,50?,51?,52-,53+,54+,55-,56+/m0/s1 YUDOHRCAEPBFBO-JBSPSKQRSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;COC(OC)C;CC=C(C)C;C/C(C)=C/C(=O)OC;CO;CC(C)=O;COC(C)OC IMPPAT3_PHYID008126 CID_102029162 Wilfoside C3N wilfoside c3n|Wilfoside C3N|wilfoside c₃n CID_102029162 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))\C)))))[C@][C@@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O))))))))))))C InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29+,32+,33+,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+/m1/s1 YLHXSKZGPASTOD-BBMCDEHVSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CC=C(C)C;C/C(C)=C/C(=O)OC;CO;CC(C)=O IMPPAT3_PHYID008127 CID_5469232 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate wilfoside k1n CID_5469232 CHEMBL1982456 COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)O)C COCCCO[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/cccccc6))))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCCCOC))CCO6)C))O)))))))))))))))))C InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31?,32?,33?,34?,38-,39?,40?,41?,42?,43+,44+,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56+,57-,58+/m0/s1 WXYGKQHQSYONAN-NVRSCGFLSA-N CC(CCC1CCCCC1)CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12 OC(CCC1CCCCC1)OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12 O=C(C=Cc1ccccc1)OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12 COC;COC(OC)C;CC=C(C)C;c/C=C/C(=O)OC;CO;CC(C)=O;COC(C)OC IMPPAT3_PHYID008128 CHEMSPIDER_23339084 Cynauricuoside A Cynauricuoside A CO[C@H]1C[C@H](COC[C@H]2[C@@H](OC)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@H]([C@H]1COC[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)COC[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C CO[C@H]C[C@H]COC[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/cccccc6))))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C)))))))))))))O[C@H][C@H]6COC[C@H]C[C@H]OC))[C@@H][C@H]O6)C))COC[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))))))))C InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1 PQKKKNBCAVRSLP-FCTLULCYSA-N CC(CCC1CCCCC1)CC1CC2C3CCC(CC4CCC(CCCC5CCC(CCCC6CCC(CCCC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12 OC(CCC1CCCCC1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12 O=C(C=Cc1ccccc1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12 COC;C[C@H](OC)OC;CC=C(C)C;c/C=C/C(=O)OC;CO;CC(C)=O;CO[C@H](C)OC IMPPAT3_PHYID008129 CID_56642569 Cynauricuoside C cynauricuoside c|Cynauricuoside C CID_56642569 CO[C@H]1C[C@@H](O[C@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C CO[C@H]C[C@@H]O[C@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))\C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C InChI=1S/C68H110O29/c1-30(2)31(3)21-47(72)92-46-27-45-64(9)17-16-38(22-37(64)15-18-67(45,79)68(80)20-19-66(78,36(8)71)65(46,68)10)89-48-23-39(81-11)57(32(4)85-48)93-49-24-40(82-12)58(33(5)86-49)94-50-25-41(83-13)59(34(6)87-50)95-51-26-42(84-14)60(35(7)88-51)96-63-56(77)54(75)61(44(29-70)91-63)97-62-55(76)53(74)52(73)43(28-69)90-62/h15,21,30,32-35,38-46,48-63,69-70,73-80H,16-20,22-29H2,1-14H3/b31-21+/t32-,33+,34-,35+,38+,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67+,68-/m1/s1 KNGNAGVHOCYPAP-KOKCVREDSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC8C(CCC9C%10CCCC%10CCC89)C7)CC6)CC5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC8C(CCC9C%10CCCC%10CCC89)C7)OC6)OC5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;CC=C(C)C;C/C(C)=C/C(=O)OC;CC(C)=O IMPPAT3_PHYID008130 CID_3082748 Baishouwubenzophenone baishouwubenzophenone CID_3082748 CC(=O)c1ccc(c(c1O)C(=O)c1c(O)ccc(c1C)O)O CC=O)cccccc6O))C=O)ccO)cccc6C))O))))))))O InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3 VWHLSTXEUJVCHE-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cC(C)=O;cO;cC(c)=O IMPPAT3_PHYID008131 CID_24720973 Cynarin cynarin CID_24720973 ZINC000015657687 O=C(O[C@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O O=CO[C@H]C[C@@]OC=O)/C=C/cccccc6)O))O)))))))))C[C@@H][C@H]6O))O)))C=O)O))))))/C=C\cccccc6)O))O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4+/t19-,20-,23+,25-/m0/s1 YDDUMTOHNYZQPO-CZWHYVATSA-N CC(CCC1CCCCC1)CC1CCCC(CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCCC(OC(O)CCC2CCCCC2)C1 O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1 c/C=C\C(=O)OC;c/C=C/C(=O)OC;cO;CO;CC(=O)O IMPPAT3_PHYID008132 CID_73829963 Cynarotrioside cynarotrioside|Cynarotrioside CID_73829963 OCC1OC(Oc2ccc(cc2O)c2oc3cc(OC4OC(COC5OC(C)C(C(C5O)O)O)C(C(C4O)O)O)cc(c3c(=O)c2)O)C(C(C1O)O)O OCCOCOcccccc6O)))cocccOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))ccc6c=O)c%10)))O)))))))))))))CCC6O))O))O InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3 GTKBXDKMEHYUSU-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;cOC(C)OC;cO;coc;COC(C)OC;c=O IMPPAT3_PHYID008133 CID_71437252 Dehydrocyanaropicrin dehydrocynaropicrin|Dehydrocynaropicrin CID_71437252 CHEBI:168970 OCC(=C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C(=C)C(=O)C2 OCC=C)C=O)OCCC=C)CCCC7C=C)C=O)O5)))))C=C)C=O)C5 InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2 MSTZNVVCBOEAGA-UHFFFAOYSA-N CC1CC2C(CCC(C)C3CC(C)C(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)C(O)CC12 C=C1C(=O)OC2C1CCC(=C)C1CC(=O)C(=C)C12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O;C=C(C)C(=O)C IMPPAT3_PHYID008134 CID_44258073 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one luteolin-3'-glucoside|3'-glucoside of luteolin CID_44258073 OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)O)C([C@H]([C@H]1O)O)O OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))C[C@H][C@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16?,18-,19-,20?,21+/m0/s1 VNTMXJLNIJFLIF-BVPMPBNFSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID008135 CID_5319116 Luteolin-4'-o-glucoside luteolin-4'-o-glucoside|luteolin-4'-glucoside|Luteolin-4'-glucoside|Luteolin-4'-O-glucoside CID_5319116 CHEMBL459822 CHEBI:68986 ZINC000004349517 SCHEMBL293542 OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))ccc=O)cco6)cccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 UHNXUSWGOJMEFO-QNDFHXLGSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID008136 CID_44258093 Luteolin 7,4'-diglucoside luteolin-7,4'-diglucoside CID_44258093 OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O OC[C@@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O[C@@H]OCCO))[C@H]CC6O))O))O))))))))))))))))))CC[C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-15(40-16(19)5-10)9-1-2-14(11(30)3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18?,20+,21+,22?,23?,24?,25?,26+,27+/m0/s1 CFVDPAXOTMTQCU-DYVOXHERSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008137 CID_131753015 8-Deoxy-11-hydroxy-13-chlorogrosheimin 8-deoxy-11-hydroxy-13-chlorogrosheimin CID_131753015 ClCC1(O)C(=O)OC2C1CCC(=C)C1C2C(C)C(=O)C1 ClCCO)C=O)OCC5CCC=C)CC7CC)C=O)C5 InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3 RXUIKPFKVDKIDO-UHFFFAOYSA-N CC1CC2CCC(C)C3CC(C)CC3C2C1 CC1CCC2CC(O)OC2C2CC(O)CC12 C=C1CCC2CC(=O)OC2C2CC(=O)CC12 CCl;CO;COC(=O)C;C=C(C)C;CC(=O)C IMPPAT3_PHYID008138 CID_5260103 8-Deoxy-11,13-dihydroxygrosheimin 8-deoxy-11,13-dihydroxygrosheimin CID_5260103 CHEBI:168729 SCHEMBL12459119 OCC1(O)C(=O)OC2C1CCC(=C)C1C2C(C)C(=O)C1 OCCO)C=O)OCC5CCC=C)CC7CC)C=O)C5 InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 XJUFXNXZZRHROZ-UHFFFAOYSA-N CC1CC2CCC(C)C3CC(C)CC3C2C1 CC1CCC2CC(O)OC2C2CC(O)CC12 C=C1CCC2CC(=O)OC2C2CC(=O)CC12 CO;COC(=O)C;C=C(C)C;CC(=O)C IMPPAT3_PHYID008139 CID_102257014 5-hydroxy-2-(3-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one cosmoside CID_102257014 ZINC000238753163 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-2-1-3-10(23)4-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 ACBOFPQSBWBAQR-QNDFHXLGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008140 CID_14032967 luteolin-7-O-gentiobioside luteolin-7-o-gentiobioside CID_14032967 ZINC000095913375 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 LDTDRTSKWGQBAA-IPOZFMEPSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008141 CID_199534 2-(Hydroxymethyl)acrylic acid hydroxymethylacrylic acid CID_199534 CHEMBL1256640 ZINC000003642177 SCHEMBL136796 MolPort-020-893-603 OCC(=C)C(=O)O OCC=C)C=O)O InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h5H,1-2H2,(H,6,7) AAMTXHVZOHPPQR-UHFFFAOYSA-N CO;C=C(C)C(=O)O IMPPAT3_PHYID008142 CID_14138149 Cynaratriol cynaratriol CID_14138149 SCHEMBL12459505 OCC1(O)C(=O)OC2C1CCC(=C)C1C2C(C)C(C1)O OCCO)C=O)OCC5CCC=C)CC7CC)CC5)O InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3 OHBHGGYGWZIWCX-UHFFFAOYSA-N CC1CC2CCC(C)C3CCCC3C2C1 CC1CCC2CC(O)OC2C2CCCC12 C=C1CCC2CC(=O)OC2C2CCCC12 CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID008143 CID_44258084 Luteolin 7-gentiobioside luteolin-7-gentiobioside CID_44258084 OCC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 LDTDRTSKWGQBAA-XMSKAULVSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008144 CID_102526 2-(4-Hydroxyphenyl)propanoic acid 2-(4-hydroxyphenyl)propionic acid CID_102526 CHEMBL188281 CHEBI:1868 55FH3476SI SCHEMBL288003 MolPort-004-946-886 OC(=O)C(c1ccc(cc1)O)C OC=O)Ccccccc6))O)))))C InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID008145 CID_131752013 Articulone articulone CID_131752013 ZINC000095619492 C=C1C[C@@]23C(=C1C)C[C@H](C3(C)C)CC[C@H]2C C=CC[C@]C=C5C))C[C@H]C5C)C))CC[C@H]7C InChI=1S/C16H24/c1-10-9-16-11(2)6-7-13(15(16,4)5)8-14(16)12(10)3/h11,13H,1,6-9H2,2-5H3/t11-,13-,16+/m1/s1 CASPQMNSCBDWDR-KFNAQCHYSA-N CC1CC2CC3CCCC2(C1)C3 CC1CC2CC3CCCC2(C1)C3 C=C1C=C2CC3CCCC2(C1)C3 C=C1CCC(=C1C)C IMPPAT3_PHYID008146 CID_14019097 alpha-Corymbolol alpha-corymbolol CID_14019097 ZINC000238734034 CC(=C)[C@@H]1CC[C@@]2([C@](C1)(O)[C@@H](C)CC[C@@H]2O)C CC=C)[C@@H]CC[C@@][C@]C6)O)[C@@H]C)CC[C@@H]6O))))))C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+/m0/s1 VKWOWUKOWUJMKB-AIEDFZFUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;C=C(C)C IMPPAT3_PHYID008147 CID_14109869 Mandassidione mandassidione CID_14109869 CHEMBL462896 CC(=O)CCC(C(=C)C)CC1=C(C)CCC1=O CC=O)CCCC=C)C))CC=CC)CCC5=O InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3 VALJTPGALJMVTL-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC(C)=O;C=C(C)C;CC1=C(C)C(=O)CC1 IMPPAT3_PHYID008148 CID_22294 1,3,5-Trioxepane 1,3,5-trioxepane CID_22294 038R511H1R SCHEMBL1246546 O1COCCOC1 OCOCCOC7 InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2 ULAGGPJVDRGWTI-UHFFFAOYSA-N C1CCCCCC1 C1COCOCO1 C1COCOCO1 C1COCOCO1 IMPPAT3_PHYID008149 CID_10351 3-Furaldehyde 3-furaldehyde CID_10351 CHEMBL2228160 CHEBI:87609 ZINC000002040441 POB632X444 SCHEMBL133204 MolPort-000-142-220 O=Cc1cocc1 O=Cccocc5 InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H AZVSIHIBYRHSLB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC=O;coc IMPPAT3_PHYID008150 CID_6433644 5-Ethylidene-1-methyl-cycloheptene 5-ethylidene-1-methyl-cycloheptene CID_6433644 C/C=C\1/CCC=C(CC1)C C/C=C/CCC=CCC/7))C InChI=1S/C10H16/c1-3-10-6-4-5-9(2)7-8-10/h3,5H,4,6-8H2,1-2H3/b10-3- HQVYRYNHRRUKSO-KMKOMSMNSA-N CC1CCCCCC1 CC1CCCCCC1 C=C1CCC=CCC1 C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008151 CID_458185 4-Hydroxy-2-methylbenzaldehyde 4-hydroxy-2-methyl-benzaldehyde CID_458185 ZINC000000336941 SCHEMBL96219 MolPort-001-783-195 O=Cc1ccc(cc1C)O O=Ccccccc6C)))O InChI=1S/C8H8O2/c1-6-4-8(10)3-2-7(6)5-9/h2-5,10H,1H3 JDWWIEFMFPWBST-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID008152 CID_25203405 Rotundene rotundene|Rotundene|Rotundene CID_25203405 CC1CCC2C1CC1CCC2(C)C=C1C CCCCCC5CCCCC7C)C=C6C InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3 XAAMMPKFMNZIIC-UHFFFAOYSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(CC3)C2C1 C1=CC2CCC1CC1CCCC21 CC=C(C)C IMPPAT3_PHYID008153 CID_74819450 (3aS,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-4H-3a,7-methanoazulene cypera-2,4-diene CID_74819450 CC1=C2CC3C(C2(C=C1)C(C)CC3)(C)C CC=CCCCC5C=C8))CC)CC6))))C)C InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3 DPHLFUXQEZYZAP-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC23CCCC(CC2=C1)C3 CC1=C(C)CC=C1 IMPPAT3_PHYID008154 CID_73015594 (2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene eudesma-2,4,11-triene CID_73015594 CC(=C)C1CCC2(C(=C(C)C=CC2)C1)C CC=C)CCCCC=CC)C=CC6))))C6))C InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3 LGRISOGTKBAJPA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2=C1 C=C(C)C;CC1=C(C)CCC=C1 IMPPAT3_PHYID008155 CID_5320424 Patchoulenone patchoulenone|patchoulenone|Patchoulenone CID_5320424 CC1=C2C(=O)C3C(C2(CC1)C(C)CC3)(C)C CC=CC=O)CCC5CC8))CC)CC6))))C)C InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3 JAWSHISYWRRQQQ-UHFFFAOYSA-N CC1C2CCCC3(CCCC13)C2 OC1C2CCCC3(CCCC13)C2 O=C1C2=CCCC23CCCC1C3 CC(=O)C(=C(C)C)C IMPPAT3_PHYID008156 CID_91715050 Cyprotene cyprotene CID_91715050 ZINC000086049036 C/C=C/1\C[C@@H]2C([C@@]1(C)[C@H](C)CC2)(C)C C/C=C\C[C@@H]C[C@@]\5C)[C@H]C)CC6))))C)C InChI=1S/C14H24/c1-6-11-9-12-8-7-10(2)14(11,5)13(12,3)4/h6,10,12H,7-9H2,1-5H3/b11-6+/t10-,12-,14+/m1/s1 FMOZOFOCONBPNY-RAYWUTBOSA-N CC1CC2CCCC1C2 CC1CC2CCCC1C2 C=C1CC2CCCC1C2 C/C=C(\C)C IMPPAT3_PHYID008157 CID_91750187 Cyperadiene cyperadiene CID_91750187 C=C1C=CC23C1CC(C3(C)C)CC[C@H]2C C=CC=CCC5CCC5C)C))CC[C@H]7C InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-13H,1,5-6,9H2,2-4H3/t11-,12?,13?,15?/m1/s1 KZABVHBACHSSNR-PEGDAGBESA-N CC1CCC23CCCC(CC12)C3 CC1CCC23CCCC(CC12)C3 C=C1C=CC23CCCC(CC12)C3 C=C1C=CCC1 IMPPAT3_PHYID008158 CID_91753458 (1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane cubeb-11-ene CID_91753458 CC(=C)[C@H]1CC[C@@H]([C@]23[C@@H]1C2C(C)CC3)C CC=C)[C@H]CC[C@@H][C@][C@@H]6C3CC)CC6))))))C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13?,14-,15-/m0/s1 RRNQKHLQNVWUCD-AUJGNRQJSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C=C(C)C IMPPAT3_PHYID008159 CID_15923779 (1aR,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene beta-spathulene|β-spathulene CID_15923779 ZINC000230085858 CC1=CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C CC=CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3/t11-,12+,13+,14+/m0/s1 HDUMORZKKNOYSS-REWJHTLYSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2C=CCC12 CC=C(C)C;C=C(C)C IMPPAT3_PHYID008160 CID_12308850 Epoxycyperene cyperene epoxide CID_12308850 CC1CCC2C(C31CCC1(C3(C2)O1)C)(C)C CCCCCCC6CCCC5C8)O3))C)))))C)C InChI=1S/C15H24O/c1-10-5-6-11-9-15-13(4,16-15)7-8-14(10,15)12(11,2)3/h10-11H,5-9H2,1-4H3 ZIEAVLBEUVSHIU-UHFFFAOYSA-N C1CC2CC3(C1)CCC1CC13C2 C1CC2CC3(C1)CCC1OC13C2 C1CC2CC3(C1)CCC1OC13C2 CC1(C)OC1(C)C IMPPAT3_PHYID008161 CID_14076604 Isocyperol isocyperol|Isocyperol CID_14076604 CHEBI:80836 ZINC000015207084 CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)[C@@H](CC2)O)C CC=C)[C@@H]CC[C@@][C@@H]C6)C=C)[C@@H]CC6))O))))C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1 CZFHAODYOVXPIQ-BARDWOONSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C;CO IMPPAT3_PHYID008162 CID_178931 Corymbolone corymbolone|Corymbolone CID_178931 CHEBI:65659 CC(=C)[C@@H]1CC[C@@]2([C@](C1)(O)[C@@H](C)CCC2=O)C CC=C)[C@@H]CC[C@@][C@]C6)O)[C@@H]C)CCC6=O))))))C InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m0/s1 BMGSSZITOGSORO-MYZSUADSSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCCC12 C=C(C)C;CO;CC(=O)C IMPPAT3_PHYID008163 CID_349147 4,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-ol cis-pinen-3-ol CID_349147 SCHEMBL7928999 CC1(O)C=CC2CC1C2(C)C CCO)C=CCCC6C4C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h4-5,7-8,11H,6H2,1-3H3 QBKKSIMANOEXOI-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CO;CC=CC IMPPAT3_PHYID008164 CID_135636549 methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate cyclohexylpropanoate CID_135636549 MolPort-028-854-026 COC(=O)CC(c1c(O)nc2n(c1=O)cc(cc2)Cl)C1CCCCC1 COC=O)CCccO)ncnc6=O))cccc6))Cl))))))))CCCCCC6 InChI=1S/C18H21ClN2O4/c1-25-15(22)9-13(11-5-3-2-4-6-11)16-17(23)20-14-8-7-12(19)10-21(14)18(16)24/h7-8,10-11,13,23H,2-6,9H2,1H3 YAZLCRDQDWWPDS-UHFFFAOYSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)CNC2CCCCN21 O=c1c(CC2CCCCC2)cnc2ccccn12 COC(C)=O;cO;cnc;cn(c)c;c=O;cCl IMPPAT3_PHYID008165 CID_6438313 2,5,9-Trimethyl-4,9-decadienal (e)-trimenal|e-trimenal CID_6438313 SCHEMBL2737163 O=CC(C/C=C(/CCCC(=C)C)\C)C O=CCC/C=C/CCCC=C)C)))))\C))))C InChI=1S/C13H22O/c1-11(2)6-5-7-12(3)8-9-13(4)10-14/h8,10,13H,1,5-7,9H2,2-4H3/b12-8+ MINJGYRWHNAENM-XYOKQWHBSA-N CC=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID008166 CID_13828371 CC(Ccccc=O)cccc(C)C 6,10-dimethyl undecanal CID_13828371 SCHEMBL18092218 O=CCCCCC(CCCC(C)C)C O=CCCCCCCCCCC)C)))))C InChI=1S/C13H26O/c1-12(2)8-7-10-13(3)9-5-4-6-11-14/h11-13H,4-10H2,1-3H3 NDGNKIKTHOVSTB-UHFFFAOYSA-N CC=O IMPPAT3_PHYID008167 CID_102849 (2-(1-Ethoxyethoxy)ethyl)benzene hyacinth body CID_102849 Z7156Q4C3R SCHEMBL585803 MolPort-006-114-493 CCOC(OCCc1ccccc1)C CCOCOCCcccccc6)))))))))C InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 QQDGMPOYFGNLMT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)OC IMPPAT3_PHYID008168 CID_8697 2-Ethylhexanoic acid 2-ethylhexanoic acid|2-ethyl hexanoic acid|2-Ethylhexanoic Acid CID_8697 CHEMBL1162485 CHEBI:89058 01MU2J7VVZ SCHEMBL25800 MolPort-001-794-385 CCCCC(C(=O)O)CC CCCCCC=O)O))CC InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) OBETXYAYXDNJHR-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID008169 CID_10887971 d-sabinene d-sabinene|α-sabinene CID_10887971 CHEBI:50029 ZINC000001599725 XYL0G8758O SCHEMBL3652402 C=C1CC[C@]2([C@@H]1C2)C(C)C C=CCC[C@][C@@H]5C3))CC)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 NDVASEGYNIMXJL-NXEZZACHSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 C=C(C)C IMPPAT3_PHYID008170 CID_91753591 Isorotundene isorotundene CID_91753591 C=C1CC2(C)CC[C@@H]1C[C@@H]1[C@H]2CC[C@@H]1C C=CCCC)CC[C@@H]6C[C@@H][C@H]7CC[C@@H]5C InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15?/m0/s1 NPHFULIVCUBDDN-KNDSXMFQSA-N CC1CC2CCC1CC1CCCC21 CC1CC2CCC1CC1CCCC21 C=C1CC2CCC1CC1CCCC21 C=C(C)C IMPPAT3_PHYID008171 CID_621732 4H-Furo[3,2-g][1]benzopyran-4,9(5H)-dione, 2,3,6,7-tetrahydro-3-methyl-6-(1-methylethyl)- dihydroscabequinone CID_621732 CC(C1COC2=C(C1)C(=O)C1=C(C2=O)OCC1C)C CCCCOC=CC6)C=O)C=CC6=O))OCC5C))))))))))))C InChI=1S/C15H18O4/c1-7(2)9-4-10-12(16)11-8(3)5-18-15(11)13(17)14(10)19-6-9/h7-9H,4-6H2,1-3H3 FCVVXPCXLOPFAF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCOC2C(O)C2OCCC12 O=C1C2=C(OCCC2)C(=O)C2=C1CCO2 COC1=C(C)C(=O)C2=C(OCC2)C1=O IMPPAT3_PHYID008172 CID_10801302 Scabequinone scabequinone|Scabequinone CID_10801302 ZINC000137474527 CC([C@@H]1COC2=C(C1)C(=O)c1c(C2=O)occ1C)C CC[C@@H]COC=CC6)C=O)ccC6=O))occ5C))))))))))))C InChI=1S/C15H16O4/c1-7(2)9-4-10-12(16)11-8(3)5-18-15(11)13(17)14(10)19-6-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1 SXLMNABKMWMBRO-VIFPVBQESA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCOC2C(O)C2OCCC12 O=C1C2=C(OCCC2)C(=O)c2occc21 COC1=C(C)C(=O)ccC1=O;coc IMPPAT3_PHYID008173 CID_5490034 Brevicarine brevicarine CID_5490034 CHEMBL1475048 ZINC000019703392 SCHEMBL15228183 CNCCCCc1cnc(c2c1c1ccccc1[nH]2)C CNCCCCccnccc6cccccc6[nH]9)))))))))C InChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3 OMGIBPZQATWNBX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cnc;CNC;c[nH]c IMPPAT3_PHYID008174 CID_5281361 Brevicolline brevicolline CID_5281361 CHEBI:3174 ZINC000000047467 SCHEMBL13017534 CN1CCC[C@H]1c1cnc(c2c1c1ccccc1[nH]2)C CNCCC[C@H]5ccnccc6cccccc6[nH]9)))))))))C InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1 DIZAFWUMCZPYGF-HNNXBMFYSA-N C1CCC(C2CCCC3CC4CCCCC4C32)C1 C1CNC(C2CNCC3NC4CCCCC4C32)C1 c1ccc2c(c1)[nH]c1cncc(C3CCCN3)c12 cnc;CN(C)C;c[nH]c IMPPAT3_PHYID008175 CID_11651583 (4aS,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one alpha rotunol|α-rotunol|alpha-rotunol CID_11651583 ZINC000033833538 O=C1C=C(C)[C@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O O=CC=CC)[C@][C@@]C6)C)CC[C@H]C6)C=C)C))))))O InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15-/m1/s1 WDFLKCAWQQMJCA-VHDGCEQUSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C=C(C)C;C=C(C)C;CO IMPPAT3_PHYID008176 CID_5321005 beta-Rotunol beta rotunol|beta-rotunol|β-rotunol CID_5321005 ZINC000014452355 O=C1C=C(C)[C@@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O O=CC=CC)[C@@][C@@]C6)C)CC[C@H]C6)C=C)C))))))O InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15+/m1/s1 WDFLKCAWQQMJCA-SNPRPXQTSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C=C(C)C;C=C(C)C;CO IMPPAT3_PHYID008177 CID_5316283 Cyperolone cyperolone|cyperolone|Cyperolone CID_5316283 CHEBI:80814 ZINC000033830473 SCHEMBL19419895 CC(=C)[C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C CC=C)[C@@H]CC[C@@][C@@]C6)C=O)C))[C@@H]O)CC5))))C InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1 YALFFHSIVPCNLF-QPSCCSFWSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 C=C(C)C;CC(C)=O;CO IMPPAT3_PHYID008178 CID_92288133 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene monoepoxide epoxyguaiene|Epoxyguaiene CID_92288133 C[C@H]1CC[C@@]2(CC3=C1CC[C@@H]3C)OC2(C)C C[C@H]CC[C@@]CC=C7CC[C@@H]5C)))))))OC3C)C InChI=1S/C15H24O/c1-10-5-6-12-11(2)7-8-15(9-13(10)12)14(3,4)16-15/h10-11H,5-9H2,1-4H3/t10-,11-,15-/m0/s1 UNUMEFUKAQEVMS-PGUXBMHVSA-N C1CC2CCCC3(CC3)CC2C1 C1CC2CCCC3(CO3)CC2C1 C1CC2=C(C1)CC1(CCC2)CO1 CC1(C)O[C@@]1(C)C;CC(=C(C)C)C IMPPAT3_PHYID008179 CID_3860435 Isokobusone isokobusone|Isokobusone CID_3860435 CHEMBL1522104 CHEBI:108586 MolPort-002-025-510 O=C1CCC(O)C(=C)CCC2C1CC2(C)C O=CCCCO)C=C)CCCC9CC4C)C InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3 BSFUDCIRZBAPDS-UHFFFAOYSA-N CC1CCCC(C)C2CCC2CC1 CC1CCCC(O)C2CCC2CC1 C=C1CCCC(=O)C2CCC2CC1 CC(=O)C;CO;C=C(C)C IMPPAT3_PHYID008180 CID_6710676 Kobusone kobusone|Kobusone CID_6710676 CHEMBL3039087 ZINC000004175322 SCHEMBL19361159 MolPort-003-665-976 O=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C O=CCC[C@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1 UETZJEZFLKASPR-UZWIWUQPSA-N CC1CCC2CC2CCC2CCC12 OC1CCC2OC2CCC2CCC12 O=C1CCC2OC2CCC2CCC12 CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID008181 CID_101625871 Sugetriol triacetate sugetriol triacetate|Sugetriol triacetate CID_101625871 CHEBI:175864 ZINC000059585879 CC(=O)O[C@H]1C[C@@]23C(=C1C)[C@H]([C@H](C3(C)C)C[C@@H]([C@H]2C)OC(=O)C)OC(=O)C CC=O)O[C@H]C[C@]C=C5C))[C@H][C@H]C5C)C))C[C@@H][C@H]7C))OC=O)C))))))OC=O)C InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3/t11-,15-,16+,17+,19+,21+/m1/s1 LCYMMMXHRHJXJB-ZHOQLOPFSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=C2CC3CCCC2(CC1)C3 CC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID008182 CID_91748745 1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene (+)-copadiene CID_91748745 CC(C1CC2(C3C1CC2C(=C)C=C3)C)C CCCCCCC5CC5C=C)C=C7)))))))C))))C InChI=1S/C15H22/c1-9(2)12-8-15(4)13-6-5-10(3)14(15)7-11(12)13/h5-6,9,11-14H,3,7-8H2,1-2,4H3 QCLBLMICOAAQOH-UHFFFAOYSA-N CC1CCC2C3CCC2C1C3 CC1CCC2C3CCC2C1C3 C=C1C=CC2C3CCC2C1C3 C=C(C)C=CC IMPPAT3_PHYID008183 CID_10889388 beta-Cyperone beta-cyperone CID_10889388 ZINC000002561218 CC(C1=CC2=C(C)C(=O)CC[C@@]2(CC1)C)C CCC=CC=CC)C=O)CC[C@@]6CC%10))C)))))))))C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m0/s1 NUIFDRMJKLJEJE-HNNXBMFYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2C=CCCC2CC1 CC(=O)C(C)=C(C)C=C(C)C IMPPAT3_PHYID008184 CID_91748747 Isomustakone isomustakone CID_91748747 CC(C1CCC2(C3[C@H]1[C@H]2C(=O)C=C3)C)C CCCCCCC[C@H]6[C@H]4C=O)C=C6))))))C)))))C InChI=1S/C14H20O/c1-8(2)9-6-7-14(3)10-4-5-11(15)13(14)12(9)10/h4-5,8-10,12-13H,6-7H2,1-3H3/t9?,10?,12-,13+,14?/m0/s1 GZLLVGOKTRVUIU-QAVIKODMSA-N CC1CCC2C3CCCC2C13 OC1CCC2C3CCCC2C13 O=C1C=CC2C3CCCC2C13 CC=CC(=O)C IMPPAT3_PHYID008185 CID_6428086 Caryophyllan-2,6-beta-oxide caryophyllane-2-6-β-oxide CID_6428086 CC1C[C@@H]2CC(C3C([C@H](C1)O2)C(C3)(C)C)C CCC[C@@H]CCCC[C@H]C9)O7))CC4)C)C))))C InChI=1S/C15H26O/c1-9-5-11-7-10(2)12-8-15(3,4)14(12)13(6-9)16-11/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12?,13+,14?/m1/s1 NMNXPYBXLIGRGP-PZGVLSDMSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)O2 C1CC2CCC3CCC3C(C1)O2 COC IMPPAT3_PHYID008186 CID_600416 Isolongifolen-5-one isolongifolen-5-one CID_600416 O=C1CC2CC31C(=CCCC3(C)C)C2(C)C O=CCCCC5C=CCCC6C)C)))))C5C)C InChI=1S/C15H22O/c1-13(2)7-5-6-11-14(3,4)10-8-12(16)15(11,13)9-10/h6,10H,5,7-9H2,1-4H3 HJIXDFZKWWWXSC-UHFFFAOYSA-N CC1CC2CC3CCCCC13C2 OC1CC2CC3CCCCC13C2 O=C1CC2CC3=CCCCC13C2 CC(=O)C;CC=C(C)C IMPPAT3_PHYID008187 CID_12308616 Isopatchoulenone isopatchoulenone|Isopatchoulenone CID_12308616 O=C1C[C@@]23C(=C1C)C[C@@H](C3(C)C)CC[C@H]2C O=CC[C@]C=C5C))C[C@@H]C5C)C))CC[C@H]7C InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11+,15+/m1/s1 GIGKXOAUYMWORB-VPJDZLOFSA-N CC1CC2CC3CCCC2(C1)C3 OC1CC2CC3CCCC2(C1)C3 O=C1C=C2CC3CCCC2(C1)C3 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID008188 CID_12308848 Cyperenol cyperenol|cyperenol|Cyperenol CID_12308848 ZINC000238779876 OCC1=C2C[C@@H]3C([C@@]2(CC1)[C@H](C)CC3)(C)C OCC=CC[C@@H]C[C@@]5CC8))[C@H]C)CC6))))C)C InChI=1S/C15H24O/c1-10-4-5-12-8-13-11(9-16)6-7-15(10,13)14(12,2)3/h10,12,16H,4-9H2,1-3H3/t10-,12-,15+/m1/s1 LMCIYJPGIPULLI-HCKVZZMMSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=C2CC3CCCC2(CC1)C3 CO;CC(=C(C)C)C IMPPAT3_PHYID008189 CID_101967152 Patchoulenol patchoulenol|Patchoulenol CID_101967152 CC1=CCC2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O CC=CCC[C@@][C@H]6C[C@H]C6C)C))CC6)))))C))O InChI=1S/C15H24O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h5,11-12,16H,6-9H2,1-4H3/t11-,12+,14+,15?/m1/s1 RBPMMFMYABMTEJ-JNZNFYPTSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 C1=CC2CC3CCC2C(C1)C3 CC=C(C)C;CO IMPPAT3_PHYID008190 CID_71439359 Rotundenol rotundenol|Rotundenol CID_71439359 CC1CCC2C1CC1CCC2(C)C(C1=C)O CCCCCC5CCCCC7C)CC6=C))O InChI=1S/C15H24O/c1-9-4-5-13-12(9)8-11-6-7-15(13,3)14(16)10(11)2/h9,11-14,16H,2,4-8H2,1,3H3 SYLZYWQELDUCLB-UHFFFAOYSA-N CC1CC2CCC1CC1CCCC21 CC1CC2CCC1CC1CCCC21 C=C1CC2CCC1CC1CCCC21 C=C(C)C;CO IMPPAT3_PHYID008191 CID_28237 (-)-beta-Selinene (-)-beta-selinene|(-)-β-selinene|(-)β-selinene CID_28237 CHEBI:49274 ZINC000000967554 C=C1CCC[C@@]2([C@@H]1C[C@H](CC2)C(=C)C)C C=CCCC[C@@][C@@H]6C[C@H]CC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1 YOVSPTNQHMDJAG-ZNMIVQPWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C IMPPAT3_PHYID008192 CID_5281257 Leptosidin leptosidin|Leptosidin CID_5281257 CHEMBL3799890 CHEBI:6412 ZINC000004642934 SCHEMBL6804084 COc1c(O)ccc2c1O/C(=C\c1ccc(c(c1)O)O)/C2=O COccO)cccc6O/C=C\cccccc6)O))O))))))/C5=O InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- PFRGTMTYWMVLMU-QPEQYQDCSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 cOC;cO;c/C=C1\OccC1=O IMPPAT3_PHYID008193 CID_6537099 Aurone aurone CID_6537099 CHEMBL1315175 CHEBI:47964 ZINC000002786059 SCHEMBL305100 MolPort-001-648-700 O=C1/C(=C/c2ccccc2)/Oc2c1cccc2 O=C/C=C/cccccc6)))))))/Occ5cccc6 InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10- OMUOMODZGKSORV-UVTDQMKNSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 c/C=C1\OccC1=O IMPPAT3_PHYID008194 CID_182142 Cyperine cyperine CID_182142 CHEMBL487020 CHEBI:4041 ZINC000000899558 MolPort-001-739-762 COc1cc(C)c(c(c1)O)Oc1cc(C)cc(c1)O COcccC)ccc6)O))OcccC)ccc6)O InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 KXXZLMLLYMPYJE-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cOC;cOc;cO IMPPAT3_PHYID008195 CID_5275508 Methyl farnesoate methyl trans,trans-farnesate|(2e,6e)-methylfarnesoate|(e,e)-methyl farnesoate CID_5275508 CHEMBL171329 CHEBI:80535 ZINC000005158524 SCHEMBL2023438 COC(=O)/C=C(/CC/C=C(/CCC=C(C)C)\C)\C COC=O)/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ NWKXNIPBVLQYAB-VDQVFBMKSA-N COC(=O)/C=C(/C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008196 CID_423377 Solacaproine solacaproine|Solacaproine CID_423377 CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C CCCCCC=O)NCCCCNC)C))))))CCCCNC)C InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3 KKYYJGJYEAKUMS-UHFFFAOYSA-N CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID008197 CID_12444363 Tropigline tigloidine|Tigloidine|3-alpha-tigloyloxytropane|3alpha-tigloyloxytropane|3beta-tigloyloxytropane (tigloidine)|3α-tigloyloxytropane|3α-tigloyloxytropane CID_12444363 C/C=C(/C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)\C C/C=C/C=O)OCC[C@@H]CC[C@H]C7)N5C))))))))))\C InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12? UVHGSMZRSVGWDJ-ZCFDAEMWSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 C/C=C(\C)C(=O)OC;CN(C)C IMPPAT3_PHYID008198 CID_5365587 cis-3-Hexenyl formate (z)-hex-3-enyl formate|(2)-3-hexenyl formate CID_5365587 CHEBI:173502 ZINC000014438701 E34OB83TYM SCHEMBL272927 CC/C=C\CCOC=O CC/C=C\CCOC=O InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- XJHQVZQZUGLZLS-ARJAWSKDSA-N C/C=C\C;COC=O IMPPAT3_PHYID008199 CID_243783 Cyclohexyl butyrate cyclohexyl butanoate (standard) CID_243783 ZINC000001684870 FHH53Z3I16 SCHEMBL397795 MolPort-003-959-990 CCCC(=O)OC1CCCCC1 CCCC=O)OCCCCCC6 InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3 VZHUBBUZNIULNM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID008200 CID_546293 Methyl 4-oxohexanoate methyl 4-oxohexanoate CID_546293 SCHEMBL765093 MolPort-012-466-060 CCC(=O)CCC(=O)OC CCC=O)CCC=O)OC InChI=1S/C7H12O3/c1-3-6(8)4-5-7(9)10-2/h3-5H2,1-2H3 FOGHPENQGFYWSI-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID008201 CID_12206 Methyl valerate methyl pentanoate CID_12206 ZINC000002034321 ZW21JJJ9VN SCHEMBL51016 CCCCC(=O)OC CCCCC=O)OC InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 HNBDRPTVWVGKBR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008202 CID_119033 Prunasin prunasin|Prunasin|prulaurasin|Prulaurasin|prunasin(d-mandelonitrile-beta-glucoside) CID_119033 CHEMBL1778417 CHEBI:17396 ZINC000004095477 14W4BPM5FB SCHEMBL377612 MolPort-006-110-517 OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]cccccc6))))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 ZKSZEJFBGODIJW-GMDXDWKASA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID008203 CID_5316837 1,6-Dihydroxy-3,5,7-trimethoxyxanthen-9-one 1,6-dihydroxy-3,5,7-trimethoxyxanthone CID_5316837 ZINC000014649050 MolPort-039-338-634 COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1OC)O)OC COcccO)ccc6)occc6=O))cccc6OC)))O))OC InChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3 IDZNVJWQZDSPIX-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008204 CID_442625 Ammodendrine ammodendrine CID_442625 CHEMBL464777 CHEBI:2670 ZINC000004098568 U0X8I482C7 CC(=O)N1CCCC(=C1)[C@H]1CCCCN1 CC=O)NCCCC=C6)[C@H]CCCCN6 InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1 APKLQIQRPUDADG-GFCCVEGCSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)NC1 C1=C(C2CCCCN2)CCCN1 CC(=O)N(C)C=C(C)C;CNC IMPPAT3_PHYID008205 CID_4382 Epinine epinine CID_4382 CHEMBL31088 CHEBI:10554 ZINC000001530781 R7339QLN1C SCHEMBL67772 CNCCc1ccc(c(c1)O)O CNCCcccccc6)O))O InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 NGKZFDYBISXGGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;cO IMPPAT3_PHYID008206 CID_91471 Lupanine lupanine|Lupanine|(+)-lupanine CID_91471 CHEMBL459396 CHEBI:28193 ZINC000005133852 9K48888N9P SCHEMBL564463 MolPort-003-804-061 O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6CCCC6 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 JYIJIIVLEOETIQ-XDQVBPFNSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID008207 CID_5491693 Kaempferol 4'-glucoside kaempferol-4-o-beta-d-glucopyranoside|kaempferol-4'-beta-glucoside CID_5491693 CHEBI:75795 ZINC000096095403 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 AUCGRWHWAGXNQS-HMGRVEAOSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;cO;c=O IMPPAT3_PHYID008208 CID_44257279 Sarothamnoside sarothamnoside|Sarothamnoside CID_44257279 OCC1O[C@@H](OCC2(O)CO[C@H]([C@H]2O)Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2OC[C@@](C2O)(O)CO[C@H]2OC(CO)[C@@H](C(C2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO)CO[C@H][C@H]5O))Occcccc6))ccoccc6=O))cO)ccc6)O[C@@H]OC[C@@]C5O))O)CO[C@H]OCCO))[C@@H]CC6O))O))O)))))))))))))))))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C37H46O23/c38-7-20-24(42)26(44)28(46)32(59-20)53-10-36(50)12-55-34(30(36)48)57-15-3-1-14(2-4-15)17-9-52-19-6-16(5-18(40)22(19)23(17)41)58-35-31(49)37(51,13-56-35)11-54-33-29(47)27(45)25(43)21(8-39)60-33/h1-6,9,20-21,24-35,38-40,42-51H,7-8,10-13H2/t20?,21?,24-,25+,26+,27?,28?,29?,30-,31?,32-,33+,34+,35+,36?,37+/m1/s1 LOSLKNDENQPHQW-MOQNAXLHSA-N CC1C(C2CCC(CC3CCC(CCC4CCCCC4)C3)CC2)CCC2CC(CC3CCC(CCC4CCCCC4)C3)CCC21 OC1C(C2CCC(OC3CC(COC4CCCCO4)CO3)CC2)COC2CC(OC3CC(COC4CCCCO4)CO3)CCC21 O=c1c(-c2ccc(OC3CC(COC4CCCCO4)CO3)cc2)coc2cc(OC3CC(COC4CCCCO4)CO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;CO[C@H](C)OC IMPPAT3_PHYID008209 CID_439768 (+)-13alpha-Hydroxylupanine (+)-13alpha-hydroxylupanine|(+)-13α-hydroxylupanine CID_439768 ZINC000100153567 MolPort-000-737-142 O[C@H]1CCN2[C@@H](C1)[C@@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2 O[C@H]CCN[C@@H]C6)[C@@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11+,12-,13+,14-/m0/s1 JVYKIBAJVKEZSQ-VJTDZRGJSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CO;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID008210 CID_5280655 13-(2-Methylcrotonoyl)oxylupinine (+)-13alpha-tigloyloxylupanine|(+)-13α-tigloyloxylupanine CID_5280655 ZINC000100202259 C/C=C(/C(=O)O[C@H]1CCN2[C@@H](C1)[C@@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2)\C C/C=C/C=O)O[C@H]CCN[C@@H]C6)[C@@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6))))))))))))))))\C InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16-,17+,18-/m0/s1 UPVPJQNTGLTBPC-ILQGDWHLSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 C/C=C(\C)C(=O)OC;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID008211 CID_92759 Genisteine isosparteine|isosparteine, alpha|Isosparteine, alpha|alpha-isosparteine CID_92759 CHEMBL1328708 CHEBI:81074 ZINC000000000721 94BIS8AH96 SCHEMBL5002193 C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 CCC[C@H]NC6)C[C@@H]C[C@H]6CN[C@@H]6CCCC6 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1 SLRCCWJSBJZJBV-BYNSBNAKSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCN2CC3CC(CN4CCCCC34)C2C1 C1CCN2CC3CC(CN4CCCCC34)C2C1 CN(C)C IMPPAT3_PHYID008212 CID_21596345 (1S,2S,3S,5S,8R,9S,10R,11S,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid gibberellin-a-35|Gibberellin A35|gibberellin a35 CID_21596345 ZINC000197469300 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)C[C@@H]4O)CC[C@@H]([C@@]2(C)C(=O)O3)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@@H]C5)C[C@@H]7O))))))))CC[C@@H][C@@]6C)C=O)O7)))O InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,14-,17-,18-,19-/m1/s1 NYLKJADFYRJQOI-DMQYUYNFSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID008213 CID_15939859 alpha-Isosparteine genisteine CID_15939859 ZINC000000900367 SCHEMBL14331495 C1CC[C@@H]2N(C1)C[C@@H]1C[C@@H]2CN2[C@H]1CCCC2 CCC[C@@H]NC6)C[C@@H]C[C@@H]6CN[C@H]6CCCC6 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13+,14-,15-/m0/s1 SLRCCWJSBJZJBV-XGUBFFRZSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCN2CC3CC(CN4CCCCC34)C2C1 C1CCN2CC3CC(CN4CCCCC34)C2C1 CN(C)C IMPPAT3_PHYID008214 CID_3713609 Intropin hydoxytyramine CID_3713609 CHEBI:59905 SCHEMBL1668345 [NH3+]CCc1ccc(c(c1)O)O [NH3+]CCcccccc6)O))O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 VYFYYTLLBUKUHU-UHFFFAOYSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 C[NH3+];cO IMPPAT3_PHYID008215 CID_97492 Oxosparteine oxosparteine|oxysparteine CID_97492 SCHEMBL11465158 O=C1C2CC(C3N1CCCC3)CN1C2CCCC1 O=CCCCCN6CCCC6))))))CNC6CCCC6 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2 YQMWQSMYVPLYDI-UHFFFAOYSA-N CC1C2CCCCC2C2CC3CCCCC3C1C2 OC1C2CC(CN3CCCCC23)C2CCCCN12 O=C1C2CC(CN3CCCCC23)C2CCCCN12 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID008216 CID_44258157 Scoparin 6''-acetate 6-o-acetylscoparin CID_44258157 COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1O[C@@H](COC(=O)C)[C@H](C(C1O)O)O COcccccc6O))))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]COC=O)C))))[C@H]CC6O))O))O InChI=1S/C24H24O12/c1-9(25)34-8-17-20(30)21(31)22(32)24(36-17)19-13(28)6-12(27)18-14(29)7-15(35-23(18)19)10-3-4-11(26)16(5-10)33-2/h3-7,17,20-22,24,26-28,30-32H,8H2,1-2H3/t17-,20+,21?,22?,24-/m0/s1 BKIUKNJBJHJNMP-YESWWYCXSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 cOC;CO;cO;c=O;coc;COC;COC(C)=O IMPPAT3_PHYID008217 CID_5281801 Orobol orobol CID_5281801 CHEMBL241609 CHEBI:69437 ZINC000006092209 LU8UZM1T51 SCHEMBL662881 MolPort-006-069-435 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))cccccc6)O))O InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H IOYHCQBYQJQBSK-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID008218 CID_697545 l-Tetrahydrocoptisine l-stylopine CID_697545 ZINC000020470298 J0JS75Q12Z SCHEMBL14703887 MolPort-000-882-001 C1Oc2c(O1)cc1c(c2)CCN2[C@@H]1Cc1ccc3c(c1C2)OCO3 COccO5)cccc6)CCN[C@@H]6Ccccccc6C%10))OCO5 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m1/s1 UXYJCYXWJGAKQY-OAHLLOKOSA-N C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2 c1cOCO1;CN(C)C IMPPAT3_PHYID008219 CID_185907 Loroglossin loroglossin|Loroglossin CID_185907 ZINC000095788020 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@H]([C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)[C@H][C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1 QABASLXUKXNHMC-PIFIRMJRSA-N CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O IMPPAT3_PHYID008220 CID_21582894 Hydroxyhopanone 22-hydroxyhopanone|hydroxyhopanone CID_21582894 ZINC000028639021 SCHEMBL1653606 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]5CO)C)C))))))))))))))C)))))C InChI=1S/C30H50O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-23,32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,27-,28-,29+,30+/m0/s1 NVNUNRUPWXZKAL-YKHKZODKSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID008221 CID_22215841 Dammarenolic acid dammarenolic-acid|dammarenolic acid|Dammarenolic acid CID_22215841 CHEMBL517674 ZINC000040410807 OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](CCC=C(C)C)(O)C)C)C(=C)C OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C))))C=C)C InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23+,24-,25+,27-,28+,29+,30-/m0/s1 SITSHJMXTJRDSK-HPNZNPLMSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 CC(=O)O;CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID008222 CID_441676 Dipterocarpol 2-hydroxydammar-24-en-3-on|dipterocarpol|hydroxydammarenone ii CID_441676 CHEMBL224816 CHEBI:4652 ZINC000004097717 SCHEMBL2474520 MolPort-046-153-713 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))O)C)))))C InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 NJICGAVMYWKCMW-GWJXCKMPSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 CC=C(C)C;CC(=O)C;CO IMPPAT3_PHYID008223 CID_101342749 (2S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol pterocarpol|Pterocarpol CID_101342749 O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CCC(C2)C(O)(C)C O[C@H]CC=C)[C@H][C@@]C6)C)CCCC6)CO)C)C InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11?,12-,13-,15-/m0/s1 XZXBGGYJQALVAW-SQWANPQRSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID008224 CID_14885877 [2-[2,2-bis[(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]ethyl]-5-hydroxy-3-methoxy-4-methylphenyl] benzoate dracoflavan a CID_14885877 ZINC000085661660 MolPort-044-754-124 COc1c(CC(c2c(O)cc(c3c2O[C@@H](CC3)c2ccccc2)OC)c2c(O)cc(c3c2O[C@@H](CC3)c2ccccc2)OC)c(OC(=O)c2ccccc2)cc(c1C)O COccCCccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))ccO)cccc6O[C@@H]CC6))cccccc6))))))))))OC))))))))cOC=O)cccccc6))))))))ccc6C))O InChI=1S/C49H46O10/c1-28-36(50)25-43(59-49(53)31-18-12-7-13-19-31)34(46(28)56-4)24-35(44-37(51)26-41(54-2)32-20-22-39(57-47(32)44)29-14-8-5-9-15-29)45-38(52)27-42(55-3)33-21-23-40(58-48(33)45)30-16-10-6-11-17-30/h5-19,25-27,35,39-40,50-52H,20-24H2,1-4H3/t39-,40-/m0/s1 VOQIJACLUQIMIE-ZAQUEYBZSA-N CC(CC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)CC21)C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1 OC(OC1CCCCC1CC(C1CCCC2CCC(C3CCCCC3)OC21)C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1 O=C(Oc1ccccc1CC(c1cccc2c1OC(c1ccccc1)CC2)c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1 cOC;cO;cOC(c)=O IMPPAT3_PHYID008225 CHEMSPIDER_10401654 Dracooxepine Dracooxepine COc1cc(cc2c1CC[C@H](O2)c1ccccc1)OC1(OC=Cc2c(O1)cc(O)c(c2OC)C)c1ccccc1 COcccccc6CC[C@H]O6)cccccc6))))))))))))OCOC=CccO7)ccO)cc6OC)))C)))))))))cccccc6 InChI=1S/C33H30O7/c1-21-27(34)20-31-26(32(21)36-3)16-17-37-33(40-31,23-12-8-5-9-13-23)39-24-18-29(35-2)25-14-15-28(38-30(25)19-24)22-10-6-4-7-11-22/h4-13,16-20,28,34H,14-15H2,1-3H3/t28-,33?/m0/s1 DGMKKPXKWAAJMT-YCIOTGQKSA-N C1CCC(C2CCC3CCC(CC4(C5CCCCC5)CCCC5CCCCC5C4)CC3C2)CC1 C1CCC(C2CCC3CCC(OC4(C5CCCCC5)OCCC5CCCCC5O4)CC3O2)CC1 C1=Cc2ccccc2OC(Oc2ccc3c(c2)OC(c2ccccc2)CC3)(c2ccccc2)O1 cOC;cOC1(c)OC=CccO1;cO IMPPAT3_PHYID008226 CID_89262164 Oleanonic aldehyde oleanonic aldehyde|Oleanonic aldehyde CID_89262164 ZINC000013558224 SCHEMBL14151411 O=C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C O=C[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-23H,9-18H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1 QGPIUZIWMRUUCS-CHMVMOPFSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC=O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID008227 CID_160270 Dracorubin dracocarmin|dracorubin CID_160270 CHEMBL485799 CHEBI:4714 ZINC000004098302 COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1 COcccocccc6cc%10CC[C@H]O6)cccccc6))))))))))))ccoc6cc=O)c%10C))))))cccccc6 InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1 FWKBXSPDFCAHFN-DEOSSOPVSA-N CC1CC2CC(C3CCCCC3)CC3C2C(C1)CC1CCC2CCC(C4CCCCC4)CC2C13 OC1CC2OC(C3CCCCC3)CC3C2C(C1)OC1CCC2CCC(C4CCCCC4)OC2C13 O=c1cc2oc(-c3ccccc3)cc3c4c5c(ccc4oc(c1)c23)CCC(c1ccccc1)O5 cOC;coc;c=O IMPPAT3_PHYID008228 CID_341882 Nordracorubin nordracorubin CID_341882 CHEMBL1996924 COc1cc2oc3cc(=O)cc4c3c(c2c2c1CCC(O2)c1ccccc1)cc(o4)c1ccccc1 COcccoccc=O)ccc6cc%10cc%14CCCO6)cccccc6))))))))))))cco6)cccccc6 InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3 ZKOTWKIEVACBFM-UHFFFAOYSA-N CC1CC2CC(C3CCCCC3)CC3C2C(C1)CC1CCC2CCC(C4CCCCC4)CC2C13 OC1CC2OC(C3CCCCC3)CC3C2C(C1)OC1CCC2CCC(C4CCCCC4)OC2C13 O=c1cc2oc(-c3ccccc3)cc3c4c5c(ccc4oc(c1)c23)CCC(c1ccccc1)O5 cOC;coc;c=O IMPPAT3_PHYID008229 CID_610735 5-Methoxy-2-phenylchromen-7-one nordracorhodin CID_610735 CHEMBL486389 ZINC000014614771 COc1cc(=O)cc2-c1ccc(o2)c1ccccc1 COccc=O)cc-c6ccco6)cccccc6 InChI=1S/C16H12O3/c1-18-15-9-12(17)10-16-13(15)7-8-14(19-16)11-5-3-2-4-6-11/h2-10H,1H3 VWNVDXRJGNLURQ-UHFFFAOYSA-N CC1CCC2CCC(C3CCCCC3)CC2C1 OC1CCC2CCC(C3CCCCC3)OC2C1 O=c1ccc2ccc(-c3ccccc3)oc-2c1 cOC;coc;c=O IMPPAT3_PHYID008230 CID_69509 Dracorhodin dracorhodin CID_69509 CHEMBL486600 ZINC000001761213 C4TSX5M53X COc1c2-c(oc(cc2)c2ccccc2)cc(=O)c1C COcc-coccc6))cccccc6))))))))cc=O)c6C InChI=1S/C17H14O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3 UCZJPQIEFFTIEV-UHFFFAOYSA-N CC1CCC2CCC(C3CCCCC3)CC2C1 OC1CCC2CCC(C3CCCCC3)OC2C1 O=c1ccc2ccc(-c3ccccc3)oc-2c1 cOC;coc;c=O IMPPAT3_PHYID008231 CID_7170 Ethyl benzoylacetate benzoyl-acetic-ester CID_7170 CHEMBL3182719 CHEBI:173927 ZINC000006205881 K8CHJ4MKM0 SCHEMBL124577 MolPort-000-871-948 CCOC(=O)CC(=O)c1ccccc1 CCOC=O)CC=O)cccccc6 InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 GKKZMYDNDDMXSE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cC(C)=O IMPPAT3_PHYID008232 CID_97045 3-Oxo-3-phenylpropanoic acid benzoyl-acetic-acid CID_97045 CHEMBL3546292 CHEBI:28759 ZINC000000896629 C0Z4E3K13K SCHEMBL98540 O=C(c1ccccc1)CC(=O)O O=Ccccccc6))))))CC=O)O InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) HXUIDZOMTRMIOE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;CC(=O)O IMPPAT3_PHYID008233 CID_100072 Claussequinone claussequinone CID_100072 SCHEMBL571133 COC1=CC(=O)C(=CC1=O)C1COc2c(C1)ccc(c2)O COC=CC=O)C=CC6=O)))CCOccC6)cccc6)O InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 PDAKXMIQFUHWQC-UHFFFAOYSA-N CC1CCC(C)C(C2CCC3CCCCC3C2)C1 OC1CCC(O)C(C2COC3CCCCC3C2)C1 O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 COC1=CC(=O)C(C)=CC1=O;cOC;cO IMPPAT3_PHYID008234 CID_442811 Mucronulatol mucronulatol CID_442811 CHEMBL253474 CHEBI:7014 COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O COcccccc6O))OC)))))[C@H]COccC6)cccc6)O InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1 NUNFZNIXYWTZMW-LLVKDONJSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO IMPPAT3_PHYID008235 CID_177149 (+)-Vestitol vestitol CID_177149 CHEMBL252913 CHEBI:9971 ZINC000002554893 YRP165YV4N SCHEMBL13829404 MolPort-047-585-133 COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O COcccccc6)O))[C@H]COccC6)cccc6)O InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1 XRVFNNUXNVWYTI-LLVKDONJSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cO;cOC IMPPAT3_PHYID008236 CID_5492234 Lanceolarin lanceolarin|Lanceolarin CID_5492234 CHEMBL1945732 ZINC000059728736 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1 VGKGODYADVWBQB-NRIIMPDMSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCC4)C3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCO4)O3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCO4)O3)ccc12 CO;cOC;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008237 CID_466078 7-Hydroxy-3',4'-methylenedioxyflavan 7-hydroxy-3',4'-(methylenedioxy)-flavan|7-hydroxy-3',4'-(methylenedioxy)flavan|Flavan, 7-hydroxy-3' 4'-methylenedioxy|7-hydroxy-3',4'-methylenedioxyflavone|7- hydroxy-3', 4' (methylenedioxy) flavan CID_466078 CHEMBL407133 Oc1ccc2c(c1)O[C@@H](CC2)c1ccc2c(c1)OCO2 Occcccc6)O[C@@H]CC6))cccccc6)OCO5 InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1 DGOAORIWKTZFLK-ZDUSSCGKSA-N C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 C1CCC2OC(C3CCC4OCOC4C3)CCC2C1 c1ccc2c(c1)CCC(c1ccc3c(c1)OCO3)O2 cO;cOC;c1cOCO1 IMPPAT3_PHYID008238 CID_5281805 Pseudobaptigenin pseudobaptigenin|Pseudobaptigenin|psi-baptigenin|ψ-baptigenin CID_5281805 CHEMBL486176 CHEBI:8602 ZINC000018847051 78RRL4HLL9 SCHEMBL73016 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 Occcccc6)occc6=O))cccccc6)OCO5 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 KNJNBKINYHZUGC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID008239 CID_6708635 Caviunin caviunin CID_6708635 CHEMBL1945735 SCHEMBL13730355 COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)c(c(c2)O)OC)OC COcccOC))ccc6ccoccc6=O))cO)ccc6)O))OC)))))))))))OC InChI=1S/C19H18O8/c1-23-12-7-14(25-3)13(24-2)5-9(12)10-8-27-15-6-11(20)19(26-4)18(22)16(15)17(10)21/h5-8,20,22H,1-4H3 SHONUJDWRZAHCQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008240 CID_44257363 Caviunin 7-O-glucoside caviunin-7-o-glucoside|Caviunin-7-O-glucoside|caviunin 7-o-glucoside CID_44257363 SCHEMBL15591863 OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccOC))ccc6OC))))OC)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17?,20-,22+,23?,25-/m1/s1 AMUAOTIJXYEFIP-VIOGBORASA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID008241 CID_442769 Dalpanin dalpanin|Dalpanin CID_442769 CHEBI:4310 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1OCC(C2=O)c1cc2CC(Oc2cc1O)C(O)(C)C)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6OCCC6=O))cccCCOc5cc9O)))))CO)C)C))))))))))))O InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1 FBAPMDCZDDOJRF-VEWMLLAHSA-N CC1C(C2CCC3CCCC3C2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCC3OCCC3C2)COC2C(C3CCCCO3)CCCC12 O=C1c2cccc(C3CCCCO3)c2OCC1c1ccc2c(c1)CCO2 CO;cO;COC;cOC;cC(=O)C IMPPAT3_PHYID008242 CID_14779760 Dalpanol O-glucoside Dalpanol-O-glucoside CID_14779760 CHEBI:168304 OCC1OC(OC(C2Oc3c(C2)c2OC4COc5c(C4C(=O)c2cc3)cc(c(c5)OC)OC)(C)C)C(C(C1O)O)O OCCOCOCCOccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OC)))OC)))))))))))))))C)C)))CCC6O))O))O InChI=1S/C29H34O12/c1-29(2,41-28-26(34)25(33)24(32)19(10-30)40-28)21-8-14-15(38-21)6-5-12-23(31)22-13-7-17(35-3)18(36-4)9-16(13)37-11-20(22)39-27(12)14/h5-7,9,19-22,24-26,28,30,32-34H,8,10-11H2,1-4H3 XLAVQLXQQIQYSX-UHFFFAOYSA-N CC1C2CCC3CC(CCC4CCCCC4)CC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OC(COC4CCCCO4)CC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CC(COC1CCCCO1)O3 CO;COC(OC)C;cOC;cC(=O)C IMPPAT3_PHYID008243 CID_44257219 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one Formononetin-7-O-rutinoside|formononetin 7-o-rutinoside CID_44257219 COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O COcccccc6))ccoccc6=O))cccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))[C@H][C@@H]C6O))O))O InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12?,19?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1 ZSCRYAYQFLBRDF-YLRASRHPSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;cOC;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008244 CID_6728947 Milldurone milldurone|Milldurone CID_6728947 CHEMBL234717 ZINC000014645941 SCHEMBL4283565 COc1cc2c(cc1OC)occ(c2=O)c1cc2OCOc2cc1OC COcccccc6OC))))occc6=O))cccOCOc5cc9OC InChI=1S/C19H16O7/c1-21-13-6-18-17(25-9-26-18)4-10(13)12-8-24-14-7-16(23-3)15(22-2)5-11(14)19(12)20/h4-8H,9H2,1-3H3 INHRJYBOMHQVBR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID008245 CID_169419 Paniculatin genistein-6,8-di-c-glucoside|paniculatin|Paniculatin|murrangatin(paniculatin) CID_169419 CHEBI:7910 ZINC000004098741 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccc6O))c=O)cco6))cccccc6))O InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 ISNRVVKKHPECQN-BOLWDHOCSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CC(C3CCCCC3)CC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CC(C3CCCCO3)CC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID008246 CID_44257371 Isocaviudin isocauviudin|isocaviudin|Isocaviudin|isocaviunin-7-o-glucoside CID_44257371 OCC1O[C@@H](Oc2cc(O)c3c(c2OC)occ(c3=O)c2cc(OC)c(cc2OC)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6OC)))occc6=O))cccOC))ccc6OC))))OC)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C25H28O13/c1-32-13-7-15(34-3)14(33-2)5-10(13)11-9-36-24-18(19(11)28)12(27)6-16(23(24)35-4)37-25-22(31)21(30)20(29)17(8-26)38-25/h5-7,9,17,20-22,25-27,29-31H,8H2,1-4H3/t17?,20-,21+,22?,25-/m1/s1 VDIAQGCUYKTVQT-KNZQXUKLSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;cOC;coc;c=O IMPPAT3_PHYID008247 CID_5315202 Thevetiaflavone 5-o-methylapigenin CID_5315202 CHEMBL182265 ZINC000006483517 SCHEMBL2874033 MolPort-039-338-391 COc1cc(O)cc2c1c(=O)cc(o2)c1ccc(cc1)O COcccO)ccc6c=O)cco6)cccccc6))O InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 YQABHAHJGSNVQR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID008248 CID_14542772 Dalpalatin dalpalatin|Dalpalatin CID_14542772 ZINC000014437417 COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccOCOc5cc9ccoccc6=O))cO)ccc6)O))OC InChI=1S/C18H14O8/c1-22-11-5-13-12(25-7-26-13)3-8(11)9-6-24-14-4-10(19)18(23-2)17(21)15(14)16(9)20/h3-6,19,21H,7H2,1-2H3 ZQPQGJMTUGTCFU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;c1cOCO1;coc;c=O;cO IMPPAT3_PHYID008249 CID_44257362 Dalpaniculin dalpaniculin|Dalpaniculin CID_44257362 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c(OC)c(c2c1occ(c2=O)c1cc(OC)c(cc1OC)OC)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccOC))ccc6OC))))OC)))))))))))O InChI=1S/C25H28O13/c1-33-11-6-13(35-3)12(34-2)5-9(11)10-8-37-23-15(17(10)27)19(29)25(36-4)20(30)16(23)24-22(32)21(31)18(28)14(7-26)38-24/h5-6,8,14,18,21-22,24,26,28-32H,7H2,1-4H3/t14?,18-,21+,22?,24+/m1/s1 WEXHTLNFLWZFMD-OLSOVNKXSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;cOC;COC;cO;coc;c=O IMPPAT3_PHYID008250 CID_15559891 Isocaviunin isocaviunin|Isocaviunin CID_15559891 ZINC000014437424 COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)cc(c2OC)O)OC COcccOC))ccc6ccoccc6=O))cO)ccc6OC)))O)))))))))))OC InChI=1S/C19H18O8/c1-23-13-7-15(25-3)14(24-2)5-9(13)10-8-27-19-16(17(10)22)11(20)6-12(21)18(19)26-4/h5-8,20-21H,1-4H3 FOPJFQPWIUNSAB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008251 CID_44257252 Dalpatin dalpatin CID_44257252 OCC1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2cc3OCOc3cc2OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcoccc=O)c6cc%10OC))))))cccOCOc5cc9OC))))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C24H24O12/c1-30-13-5-17-16(33-9-34-17)3-10(13)12-8-32-14-6-18(15(31-2)4-11(14)20(12)26)35-24-23(29)22(28)21(27)19(7-25)36-24/h3-6,8,19,21-25,27-29H,7,9H2,1-2H3/t19?,21-,22+,23?,24-/m1/s1 SSMIVTVDYTUWPJ-HSQINTTRSA-N CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;c1cOCO1 IMPPAT3_PHYID008252 CID_25203443 Dalpatein dalpatein|Dalpatein CID_25203443 CHEBI:55549 ZINC000014645929 COc1cc2OCOc2cc1c1coc2c(c1=O)cc(c(c2)O)OC COcccOCOc5cc9ccoccc6=O))cccc6)O))OC InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3 GYUPEJCNVAKZSU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;c1cOCO1;coc;c=O;cO IMPPAT3_PHYID008253 CID_5319744 3'-O-Methylorobol 3-o-methylorobol CID_5319744 CHEMBL241402 CHEBI:70032 ZINC000002561259 SCHEMBL13730131 MolPort-035-705-999 COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6O))))ccoccc6=O))cO)ccc6)O InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 ZMFBGWWGXBNJAC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008254 CID_44257289 Biochanin A 7-O-rutinoside biochanin a 7-o-rutinoside CID_44257289 COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O COcccccc6))ccoccc6=O))cO)ccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))[C@H][C@@H]C6O))O))O InChI=1S/C28H32O14/c1-11-20(30)23(33)25(35)27(40-11)39-10-18-22(32)24(34)26(36)28(42-18)41-14-7-16(29)19-17(8-14)38-9-15(21(19)31)12-3-5-13(37-2)6-4-12/h3-9,11,18,20,22-30,32-36H,10H2,1-2H3/t11?,18?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1 WWSNSDWQADMAJB-BUYITTQCSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;coc;c=O;cO;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008255 CID_340211 Latifolin latifolin|Latifolin CID_340211 CHEMBL2397757 SCHEMBL9418029 C=C[C@H](c1ccccc1O)c1cc(O)c(cc1OC)OC C=C[C@H]cccccc6O)))))))cccO)ccc6OC))))OC InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1 OJVQOGDGFIJYPN-LLVKDONJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 C=CC;cO;cOC IMPPAT3_PHYID008256 CID_442768 Dalbergin dalbergin|dalbergin|Dalbergin CID_442768 CHEMBL1829658 CHEBI:4308 ZINC000000899783 SCHEMBL620349 MolPort-004-959-802 COc1cc2oc(=O)cc(c2cc1O)c1ccccc1 COcccoc=O)ccc6cc%10O))))cccccc6 InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 AZELSOYQOIUPBZ-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;cO;coc;c=O IMPPAT3_PHYID008257 CID_5316291 Dalbergichromene dalbergichromene|dalbergichromene|Dalbergichromene CID_5316291 CHEMBL3289674 COc1cc2OCC=C(c2cc1O)c1ccccc1 COcccOCC=Cc6cc%10O))))cccccc6 InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3 WZIKSEWGSSYQHA-UHFFFAOYSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCOC3CCCCC32)CC1 C1=C(c2ccccc2)c2ccccc2OC1 cOC;cC(c)=CC;cO IMPPAT3_PHYID008258 CID_44257405 Dalbin dalbin|Dalbin CID_44257405 OCC1OC(OCC(=C)C2Oc3c(C2)c2OC4COc5c(C4(C(=O)c2cc3)O)cc(c(c5)OC)OC)C(C(C1O)O)O OCCOCOCC=C)COccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)OC)))OC))))))))))))))))))CCC6O))O))O InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3 MLGRWAZPBZFAGL-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1 CC(COC1CCCCO1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1 C=C(COC1CCCCO1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1 CO;cOC;COC(OC)C;C=C(C)C;cC(=O)C IMPPAT3_PHYID008259 CID_44257412 13-Hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one dalbinol|Dalbinol CID_44257412 OCC(=C)C1Oc2c(C1)c1OC3COc4c(C3(C(=O)c1cc2)O)cc(c(c4)OC)OC OCC=C)COccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)OC)))OC InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3 MYQAATJJIDGOMQ-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 CO;C=C(C)C;cOC;cC(=O)C IMPPAT3_PHYID008260 CID_1235191 6,7-Dimethoxy-4-phenylcoumarin methyldalbergin|Methyldalbergin|methyl dalbergin CID_1235191 CHEMBL3289675 ZINC000001017928 COc1cc2c(cc1OC)oc(=O)cc2c1ccccc1 COcccccc6OC))))oc=O)cc6cccccc6 InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3 BUZZVHCRHOIKOC-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID008261 CID_44257545 Sisafolin sisafolin|Sisafolin CID_44257545 COc1cc(O)ccc1c1cc(=O)oc2c1c(O)c(c(c2)OC)C=O COcccO)ccc6ccc=O)occ6cO)ccc6)OC)))C=O InChI=1S/C18H14O7/c1-23-13-5-9(20)3-4-10(13)11-6-16(21)25-15-7-14(24-2)12(8-19)18(22)17(11)15/h3-8,20,22H,1-2H3 ZXKVXOALVPANGD-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;cO;c=O;coc;cC=O IMPPAT3_PHYID008262 CID_71410614 2,7-Dihydroxy-3-methoxy-9H-xanthen-9-one 2,7-dihydroxy-3-methoxyxanthone CID_71410614 COc1cc2oc3ccc(cc3c(=O)c2cc1O)O COcccocccccc6c=O)c%10cc%14O)))))))O InChI=1S/C14H10O5/c1-18-13-6-12-9(5-10(13)16)14(17)8-4-7(15)2-3-11(8)19-12/h2-6,15-16H,1H3 YFBCFQLGUWVEOQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008263 CID_90477413 Dalcriodain dalcriodain|Dalcriodain CID_90477413 C=CC(c1ccccc1O)c1cc(OC(C(C2=CC(=O)C(=CC2=O)OC)C)c2ccccc2)c(cc1OC)OC C=CCcccccc6O)))))))cccOCCC=CC=O)C=CC6=O)))OC))))))C))cccccc6))))))))ccc6OC))))OC InChI=1S/C33H32O7/c1-6-22(23-14-10-11-15-26(23)34)25-17-32(31(39-5)19-29(25)37-3)40-33(21-12-8-7-9-13-21)20(2)24-16-28(36)30(38-4)18-27(24)35/h6-20,22,33-34H,1H2,2-5H3 IHOXKYWFPSIUHB-UHFFFAOYSA-N CC1CCC(C)C(CC(CC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1 OC1CCC(O)C(CC(OC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1 O=C1C=CC(=O)C(CC(Oc2cccc(Cc3ccccc3)c2)c2ccccc2)=C1 C=CC;cOC;cO;COC1=CC(=O)C(C)=CC1=O IMPPAT3_PHYID008264 CID_10021410 Latinone latinone|Latinone CID_10021410 CHEMBL453557 ZINC000034095443 COC1=CC(=O)c2c(C1=O)c1cc(OC)c(cc1c(c2)c1ccccc1)O COC=CC=O)ccC6=O))cccOC))ccc6cc%10)cccccc6)))))))))O InChI=1S/C22H16O5/c1-26-19-10-15-14(9-18(19)24)13(12-6-4-3-5-7-12)8-16-17(23)11-20(27-2)22(25)21(15)16/h3-11,24H,1-2H3 WAAZBXYZFBGWND-UHFFFAOYSA-N CC1CCC(C)C2C1CC(C1CCCCC1)C1CCCCC12 OC1CCC(O)C2C1CC(C1CCCCC1)C1CCCCC12 O=C1C=CC(=O)c2c1cc(-c1ccccc1)c1ccccc21 COC1=CC(=O)ccC1=O;cOC;cO IMPPAT3_PHYID008265 CID_10400054 (S)-4-Methoxydalbergione dalbergenone|dalbergenone|Dalbergenone|(s)-4-methoxydalbergione|(s)-4- methoxydalbergione CID_10400054 CHEMBL255297 COC1=CC(=O)C(=CC1=O)[C@H](c1ccccc1)C=C COC=CC=O)C=CC6=O)))[C@H]cccccc6))))))C=C InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1 RGSUZUQISVAJJF-LBPRGKRZSA-N CC1CCC(C)C(CC2CCCCC2)C1 OC1CCC(O)C(CC2CCCCC2)C1 O=C1C=CC(=O)C(Cc2ccccc2)=C1 COC1=CC(=O)C(C)=CC1=O;C=CC IMPPAT3_PHYID008266 CID_179443 (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol melanoxin|Melanoxin CID_179443 CHEMBL1801604 CHEBI:67387 COc1ccc(cc1O)[C@H]1Oc2c([C@@H]1C)cc(c(c2)OC)O COcccccc6O)))[C@H]Occ[C@@H]5C))cccc6)OC)))O InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1 AHLYGBUCWDHKBC-XYZCENFISA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 cOC;cO IMPPAT3_PHYID008267 CID_15560441 Melannein melannein CID_15560441 CHEMBL1801610 CHEBI:67395 ZINC000013340179 COc1ccc(cc1O)c1cc(=O)oc2c1cc(O)c(c2)OC COcccccc6O)))ccc=O)occ6ccO)cc6)OC InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3 XZOXEPMJIGHPMG-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;cO;c=O;coc IMPPAT3_PHYID008268 CID_5314231 Obtusafuran obtusafuran|Obtusafuran CID_5314231 CHEMBL454468 CHEBI:66804 ZINC000001560390 COc1cc2O[C@H]([C@@H](c2cc1O)C)c1ccccc1 COcccO[C@H][C@@H]c5cc9O))))C))cccccc6 InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1 FRERFZXINXYHDY-QLJPJBMISA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 cOC;cO IMPPAT3_PHYID008269 CID_3938139 (2,5-Dihydroxy-4-methoxyphenyl)-phenylmethanone cearoin CID_3938139 CHEMBL1613209 CHEBI:109547 SCHEMBL4928735 COc1cc(O)c(cc1O)C(=O)c1ccccc1 COcccO)ccc6O)))C=O)cccccc6 InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 NFJVELXCUBWAFL-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cOC;cO;cC(c)=O IMPPAT3_PHYID008270 CID_617473 5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran isoparvifuran|Isoparvifuran CID_617473 COc1cc2oc(c(c2cc1O)c1ccccc1)C COcccoccc5cc9O))))cccccc6)))))))C InChI=1S/C16H14O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-9,17H,1-2H3 DGWJMRXLDPVLRI-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC(C2COC3CCCCC32)CC1 c1ccc(-c2coc3ccccc23)cc1 cOC;cO;coc IMPPAT3_PHYID008271 CID_5314863 Parvifuran parvifuran|Parvifuran CID_5314863 COc1cc2oc(c(c2cc1O)C)c1ccccc1 COcccoccc5cc9O))))C))cccccc6 InChI=1S/C16H14O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-9,17H,1-2H3 RICORHDCMSYMOL-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;cO;coc IMPPAT3_PHYID008272 CAS_126419-16-7 Sissoidenone sissoidenone COc1ccccc1/C(=C/C(=O)C)/C1=CC(=O)C(=CC1=O)O COcccccc6/C=C/C=O)C)))/C=CC=O)C=CC6=O)))O InChI=1S/C17H14O5/c1-10(18)7-12(11-5-3-4-6-17(11)22-2)13-8-15(20)16(21)9-14(13)19/h3-9,21H,1-2H3/b12-7- CQMUZPHVQSGBFX-GHXNOFRVSA-N CC1CCC(C)C(C(C)C2CCCCC2)C1 CC(C1CCCCC1)C1CC(O)CCC1O C=C(C1=CC(=O)C=CC1=O)c1ccccc1 cOC;c/C(=C/C(C)=O)C1=CC(=O)C(O)=CC1=O IMPPAT3_PHYID008273 CID_5487785 7-O-Methyltectorigenin 5-4’-dihydroxy-6,7-dimethoxy isoflavone (7-o-methyltectoriginin)|7-o-methyltectorigenin|7-methyltectorigenin (5,4'-dihydroxy-6,7-dimethoxyisoflavone) CID_5487785 CHEMBL1689286 CHEBI:70033 COc1c(OC)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O COccOC))cccc6O))c=O)cco6))cccccc6))O InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 JDKYUORVNMYEIK-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID008274 CID_44446855 Dalbergiphenol dalbergiphenol|dalbergiphenol|Dalbergiphenol CID_44446855 CHEMBL252862 C=C[C@H](c1cc(O)c(cc1OC)OC)c1ccccc1 C=C[C@H]cccO)ccc6OC))))OC))))))cccccc6 InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m0/s1 SLLCQEPKLKMZKP-ZDUSSCGKSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 C=CC;cO;cOC IMPPAT3_PHYID008275 CID_5353911 psi-Tectorigenin isotectorigenin|Isotectorigenin|isotectorigenin CID_5353911 CHEMBL242741 ZINC000003874807 8HXB4THX7F SCHEMBL571713 COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O COccO)cccc6occc6=O))cccccc6))O))))))))))O InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 UYLQOGTYNFVQQX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008276 CID_5280567 Hymecromone 7-hydroxy-4-methyl coumarin|7- hydroxy-4-methylcoumarin|7-hydroxy-4-methylcoumarin CID_5280567 CHEMBL12208 CHEBI:17224 ZINC000000058121 3T5NG4Q468 SCHEMBL24150 MolPort-000-467-367 Oc1ccc2c(c1)oc(=O)cc2C Occcccc6)oc=O)cc6C InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 HSHNITRMYYLLCV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cO;c=O;coc IMPPAT3_PHYID008277 CID_5318543 7-Hydroxy-6-methoxy-4-phenylcoumarin isodalbergin CID_5318543 ZINC000013339734 COc1cc2c(cc1O)oc(=O)cc2c1ccccc1 COcccccc6O)))oc=O)cc6cccccc6 InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3 JHRWCFFXJIFILI-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cO;cOC;c=O;coc IMPPAT3_PHYID008278 CID_5320203 Nordalbergin nordalbergin CID_5320203 CHEMBL1255818 ZINC000000186764 SCHEMBL1706321 MolPort-000-847-865 O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O O=cocccO)ccc6cc%10)cccccc6)))))))))O InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H TZRNJQYCOSMOJS-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 c=O;coc;cO IMPPAT3_PHYID008279 CID_10830108 5-Hydroxy-6,7,4'-trimethoxyisoflavone dimethyl-tectorigenin|5-hydroxy-6,7,4'-trimethoxy-isoflavone|5-hydroxy-6,7,4'-trimethoxy-isoflavone CID_10830108 ZINC000014759265 COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)OC)OC COcccccc6))ccoccc6=O))cO)ccc6)OC)))OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-13-8-14(22-2)18(23-3)17(20)15(13)16(12)19/h4-9,20H,1-3H3 WPAFRCVVAONVFD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008280 CID_5323563 Dalspinin dalspinin|Dalspinin|dalspinin (5,7-dihydroxy-6-methoxy-3',4'-methylenedioxyisoflavone) CID_5323563 COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)OCO2 COccO)cccc6O))c=O)cco6))cccccc6)OCO5 InChI=1S/C17H12O7/c1-21-17-10(18)5-13-14(16(17)20)15(19)9(6-22-13)8-2-3-11-12(4-8)24-7-23-11/h2-6,18,20H,7H2,1H3 JPTHUHXDIAJESU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;cO;c=O;coc;c1cOCO1 IMPPAT3_PHYID008281 CID_14185735 Dalspinosin dalspinosin|junipegenin b|Junipegenin B|Dalspinosin CID_14185735 ZINC000014646016 COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6OC)))))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3 MZERYTHMEZCPQG-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008282 CID_5386368 Dalspinin-7-O-beta-D-galactopyranoside dalspinin-7-o-beta-d-galactopyranoside CID_5386368 OCC1OC(Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc3c(c2)OCO3)C(C(C1O)O)O OCCOCOcccoccc=O)c6cc%10OC)))O))))cccccc6)OCO5)))))))))))))))CCC6O))O))O InChI=1S/C23H22O12/c1-30-22-14(34-23-21(29)20(28)18(26)15(6-24)35-23)5-13-16(19(22)27)17(25)10(7-31-13)9-2-3-11-12(4-9)33-8-32-11/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3 BTJRGZAHDXFZLW-UHFFFAOYSA-N CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;coc;c=O;cOC;cO;c1cOCO1 IMPPAT3_PHYID008283 CID_10069091 Stipulin stipulin|Stipulin CID_10069091 CHEMBL1169874 SCHEMBL633709 CC(=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(cc2O)O)ccc1O)C CC=CCccc/C=C/C=O)cccCC=CC)C))))ccc6O)))O))))))))ccc6O)))))))))C InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+ UENVXGIVHQSJHZ-XYOKQWHBSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;c/C=C/C(c)=O;cO IMPPAT3_PHYID008284 CID_44257334 Isovolubilin isovolubilin|Isovolubilin|isovolubilin (6-c-α-l-rhamnopyranosylgenistein-4'-7-dimethylether) CID_44257334 CHEBI:167978 COc1cc2occ(c(=O)c2c(c1[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O)c1ccc(cc1)OC COcccoccc=O)c6cc%10[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))O))))cccccc6))OC InChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10?,18-,21-,22?,23-/m0/s1 MUVXOBQROCNFJU-OHDPDHAWSA-N CC1C(C2CCCCC2)CCC2CCC(C3CCCCC3)CC21 OC1C(C2CCCCC2)COC2CCC(C3CCCCO3)CC21 O=c1c(-c2ccccc2)coc2ccc(C3CCCCO3)cc12 cOC;coc;c=O;COC;CO;cO IMPPAT3_PHYID008285 CID_44257340 Volubilinin volubilinin|volubilinin (8-c-glucoside of tectorigenin-4'-methyl ether) CID_44257340 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c(OC)c(c2c1occ(c2=O)c1ccc(cc1)OC)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccccc6))OC)))))))))))O InChI=1S/C23H24O11/c1-31-10-5-3-9(4-6-10)11-8-33-21-13(15(11)25)17(27)23(32-2)18(28)14(21)22-20(30)19(29)16(26)12(7-24)34-22/h3-6,8,12,16,19-20,22,24,26-30H,7H2,1-2H3/t12?,16-,19+,20?,22+/m1/s1 BLIRHCSFBFMKSD-WGQWQVBVSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;cO;COC;cOC;coc;c=O IMPPAT3_PHYID008286 CID_10358251 7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin seshadrin|Seshadrin CID_10358251 ZINC000013340162 COc1cc(O)cc2c1c(cc(=O)o2)c1ccc(c(c1)O)OC COcccO)ccc6ccc=O)o6)))cccccc6)O))OC InChI=1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3 XPCAYUFAARQBKK-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;cO;c=O;coc IMPPAT3_PHYID008287 CID_14283882 7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin volubolin|Volubolin CID_14283882 COc1ccc(cc1O)c1cc(=O)oc2c1ccc(c2)O COcccccc6O)))ccc=O)occ6cccc6)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-16(19)21-15-7-10(17)3-4-11(12)15/h2-8,17-18H,1H3 XJDROYOXULNAIQ-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cOC;cO;c=O;coc IMPPAT3_PHYID008288 CID_68184 12a-Hydroxyrotenone rotenolone|12a-hydroxy rotenone CID_68184 CHEMBL240545 CHEBI:68051 ZINC000004098734 COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)C InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 JFVKWCYZKMUTLH-AYPBNUJASA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;CO;cC(=O)C;C=C(C)C IMPPAT3_PHYID008289 CID_44257335 Volubilin volubilin CID_44257335 COc1cc(O)c2c(c1[C@@H]1O[C@@H](C)[C@@H](C(C1O)O)O)occ(c2=O)c1ccc(cc1)OC COcccO)ccc6[C@@H]O[C@@H]C)[C@@H]CC6O))O))O))))))occc6=O))cccccc6))OC InChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20?,21?,23-/m0/s1 DXJQWYBXEGXWSW-QMWIWVMZSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 cOC;cO;COC;CO;coc;c=O IMPPAT3_PHYID008290 CID_14283884 Volubinol volubinol CID_14283884 OCC(C1Oc2c(C1)c1OC3COc4c(C3(C(=O)c1cc2)O)cc(c(c4)O)OC)C OCCCOccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)O))OC)))))))))))))))C InChI=1S/C22H22O8/c1-10(8-23)16-5-12-15(29-16)4-3-11-20(12)30-19-9-28-17-7-14(24)18(27-2)6-13(17)22(19,26)21(11)25/h3-4,6-7,10,16,19,23-24,26H,5,8-9H2,1-2H3 DPDXNBBSGYDSMO-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 CO;cOC;cC(=O)C;cO IMPPAT3_PHYID008291 CID_10400914 9,10-Anthracenedione, 1,5-dihydroxy-2-methoxy- 1,5-dihydroxy-2-methoxy-9,10-anthraquinone CID_10400914 COc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1 COcccccc6O))C=O)ccC6=O))cO)ccc6 InChI=1S/C15H10O5/c1-20-10-6-5-8-12(15(10)19)14(18)7-3-2-4-9(16)11(7)13(8)17/h2-6,16,19H,1H3 MLRVMLYPPNNGOK-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID008292 CID_2948 Damnacanthal damnacanthal|damnacanthal|Damnacanthal CID_2948 CHEMBL212948 CHEBI:93633 ZINC000003872206 SCHEMBL147246 MolPort-003-811-396 COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O COccC=O)cccccc6C=O)c%10ccc%14C=O)))O InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3 IPDMWUNUULAXLU-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cC=O;cO IMPPAT3_PHYID008293 CID_160474 Damnacanthol damnacanthol|Damnacanthol CID_160474 CHEMBL522932 8YF10MN2ZW SCHEMBL16225889 COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O COccC=O)cccccc6C=O)c%10ccc%14CO)))O InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3 ASFZQCLAQPBWDN-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;CO;cO IMPPAT3_PHYID008294 CID_12304766 3,5-Dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione juzunol|Juzunol CID_12304766 CHEMBL485657 ZINC000014811228 SCHEMBL16226815 COc1c2C(=O)c3cccc(c3C(=O)c2cc(c1CO)O)O COccC=O)cccccc6C=O)c%10ccc%14CO)))O))))))O InChI=1S/C16H12O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-5,17-19H,6H2,1H3 IUOYPUBCUGWNGT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;CO;cO IMPPAT3_PHYID008295 CID_439499 Daphnin daphnin|Daphnin|daphnoside CID_439499 CHEMBL1879316 CHEBI:17989 ZINC000004095653 K4REW3G17G SCHEMBL127932 OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 HOIXTKAYCMNVMY-PVOAASPHSA-N CC1CCC2CCC(CC3CCCCC3)CC2C1 OC1CCC2CCC(OC3CCCCO3)CC2O1 O=c1ccc2ccc(OC3CCCCO3)cc2o1 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008296 CID_5489501 Caryatin caryatin CID_5489501 CHEMBL2043331 CHEBI:174457 ZINC000005998787 SCHEMBL11149169 COc1c(oc2c(c1=O)c(OC)cc(c2)O)c1ccc(c(c1)O)O COccoccc6=O))cOC))ccc6)O)))))))cccccc6)O))O InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3 AOFQCVDYMNHCKD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008297 CID_14489125 Virgatic acid momordic acid|vergatic acid|Vergatic acid CID_14489125 CHEBI:67945 ZINC000033832838 7K3293BNX3 O=C1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O)(C)C O=CC[C@H]O)C[C@H][C@@]6C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))))C)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1 IZWBODJDDBCDFA-DXEZAUPJSA-N CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12 O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12 CC(=O)C;CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008298 CID_119454 Daphnetoxin daphnetoxin CID_119454 CHEMBL2023369 CHEBI:4321 ZINC000008234244 OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H]C[C@@]8O7)C=C)C))))C))))cccccc6 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 LGEROVMQYFTBDI-FFIGBMOQSA-N CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4 CO;C[C@]1(C)O[C@H]1C;c[C@]1(OC)OCCO1;CC1=CCCC1=O;C=C(C)C IMPPAT3_PHYID008299 CID_122783 8-Hydroxycoumarin 8-oh-coumarin CID_122783 CHEMBL389988 854P936B10 SCHEMBL1366927 MolPort-022-369-500 O=c1ccc2c(o1)c(O)ccc2 O=ccccco6)cO)ccc6 InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H DPTUTXWBBUARQB-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;cO;coc IMPPAT3_PHYID008300 CID_124210 12-beta-(Benzoyloxy)daphnetoxin genkwadaphnin CID_124210 OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 OC[C@]O[C@H]3[C@H][C@H]O[C@@]O[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H][C@H][C@@]8O7)C=C)C)))OC=O)cccccc6)))))))))C))))cccccc6 InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1 QKMXESBAFIKRAD-LPHDITAFSA-N CC(CC1CC23CC4(C5CCCCC5)CC1C(C4)C2C1CC1CC1C(C)CCC13)C1CCCCC1 OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3C(OC(O)C3CCCCC3)CC21O4 O=C(OC1CC23OC4(c5ccccc5)OC1C(O4)C2C1OC1CC1C(=O)C=CC13)c1ccccc1 CO;C[C@]1(C)O[C@H]1C;c[C@@]1(OC)OCCO1;CC1=CCCC1=O;C=C(C)C;cC(=O)OC IMPPAT3_PHYID008301 CID_44575850 [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate gnidilatin CID_44575850 CHEMBL454006 ZINC000008234252 CCCCCCCCC[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 CCCCCCCCC[C@@]O[C@H][C@]O5)C=C)C))[C@@H][C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C))OC=O)cccccc6 InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1 MAKBJYBPYTYDBJ-OYICXTIPSA-N CC(CC1CC23CC4CC1C(C4)C2C1CC1CC1C(C)CCC13)C1CCCCC1 OC1CCC2C1CC1OC1C1C3OC4OC3C(OC(O)C3CCCCC3)CC21O4 O=C(OC1CC23OC4OC1C(O4)C2C1OC1CC1C(=O)C=CC13)c1ccccc1 C[C@]1(OC)OCCO1;C=C(C)C;C[C@]1(C)O[C@H]1C;CC1=CCCC1=O;CO;cC(=O)OC IMPPAT3_PHYID008302 CID_14463052 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid rutarensin CID_14463052 COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)CC(CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O[C@@H]O[C@H]COC=O)CCCC=O)O)))O)C))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31?/m1/s1 ZTLZGWDERZVHNS-AEJCFSGASA-N CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCC(OC5CCCCO5)CC4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1 cOC;cOc;coc;c=O;cO[C@@H](C)OC;COC(C)=O;CC(=O)O;CO IMPPAT3_PHYID008303 CID_185819 Daphnorin daphnorin|Daphnorin CID_185819 CHEMBL1209491 OC[C@H]1O[C@@H](Oc2cc3oc(=O)c(cc3cc2OC)Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10OC))))))Occcccc6)oc=O)cc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H22O12/c1-32-16-6-12-7-18(33-13-4-2-11-3-5-20(27)34-14(11)8-13)24(31)35-15(12)9-17(16)36-25-23(30)22(29)21(28)19(10-26)37-25/h2-9,19,21-23,25-26,28-30H,10H2,1H3/t19-,21-,22+,23-,25-/m1/s1 WYIIRKFHBPIFQZ-FGBFUVBKSA-N CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCC(OC5CCCCO5)CC4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1 CO;cO[C@@H](C)OC;coc;c=O;cOC;cOc IMPPAT3_PHYID008304 CID_10871980 Dihydrosesamin dihydrosesamin CID_10871980 CHEMBL1079706 ZINC000014642046 OC[C@H]1[C@H](CO[C@@H]1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 OC[C@H][C@H]CO[C@@H]5cccccc6)OCO5)))))))))))Ccccccc6)OCO5 InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1 JOCPSXXUQJXDBI-AUSJPIAWSA-N C1CC2CCC(CC3CCC(C4CCC5CCCC5C4)C3)CC2C1 C1OC2CCC(CC3COC(C4CCC5OCOC5C4)C3)CC2O1 c1cc2c(cc1CC1COC(c3ccc4c(c3)OCO4)C1)OCO2 CO;COC;c1cOCO1 IMPPAT3_PHYID008305 CID_5369749 Daphnetoxin, 12-((1-oxo-2,4,6-decatrienyl)oxy)-, (12-beta(2E))- daphne factor p1|Daphne factor P1|gniditrin CID_5369749 CCC/C=C/C=C/C=C/C(=O)OC1C(C)C23OC4(OC1(C(=C)C)C(C2C1OC1(C(C1(C3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 CCC/C=C/C=C/C=C/C=O)OCCC)COCOC7C=C)C))CC7COC3CCC%13C=CC5=O))C))))O))O))CO))))))O5))))cccccc6 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+ NEIGQRKMHFDLTK-JXXNAEBBSA-N CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4 C/C=C/C=C/C=C/C(=O)OC;cC1(OC)OCCO1;C=C(C)C;CC1OC1(C)C;CC1=CCCC1=O;CO IMPPAT3_PHYID008306 CID_5316300 Daphneolone daphneolone CID_5316300 CHEMBL1724888 MolPort-039-338-818 OC(CC(=O)c1ccc(cc1)O)CCc1ccccc1 OCCC=O)cccccc6))O)))))))CCcccccc6 InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2 NNPDNNXUSPXBRO-UHFFFAOYSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(CCCCC1CCCCC1)C1CCCCC1 O=C(CCCCc1ccccc1)c1ccccc1 CO;cC(C)=O;cO IMPPAT3_PHYID008307 CID_6440500 Odoratrin Daphne factor P2 CID_6440500 CCC/C=C/C=C/C=C/C(=O)OC1C(C)C23OC4(OC1(C(=C)C)C(C2C1OC1(C(C1(C3CC(C1=O)C)O)O)CO)O4)c1ccccc1 CCC/C=C/C=C/C=C/C=O)OCCC)COCOC7C=C)C))CC7COC3CCC%13CCC5=O))C))))O))O))CO))))))O5))))cccccc6 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-18,22-23,25,27,29-32,38,41-42H,2,6-7,19-20H2,1,3-5H3/b9-8+,11-10+,18-15+ WDTQMUHLTIKXFS-JXXNAEBBSA-N CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4 O=C1CCC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4 C/C=C/C=C/C=C/C(=O)OC;cC1(OC)OCCO1;C=C(C)C;CC1OC1(C)C;CC(=O)C;CO IMPPAT3_PHYID008308 CID_101670406 15alpha-Hydroxy-24-methylenelanosta-7,9(11)-dien-3-one 15alpha-hydroxy-24-methylenelanosta-7,9(11)-dien-3-one CID_101670406 ZINC000086050784 CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))O))))C)))))C InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-25,27,33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,27+,29-,30-,31-/m1/s1 ZXHJZGUENNCFRC-WPHNNLKXSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=CCC4CCCC4C3=CCC2C1 C=C(C)C;CC=C(C)C(=CC)C;CC(=O)C;CO IMPPAT3_PHYID008309 CID_44258712 Datiscanin datiscanin CID_44258712 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2O)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6O))))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-8(23)6-12(14)30-19(20)9-3-1-2-4-10(9)24/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17?,18?,21+/m1/s1 PUICZWZOCHNCBI-ZVIPYZFUSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID008310 CID_10054207 Datiscin datiscin CID_10054207 CHEMBL444402 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 BJJCTXDEJUWVIC-QHWHWDPRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008311 CID_5318691 Izalpinin isalpinin|izalpinin|Isalpinin|Izalpinin CID_5318691 CHEMBL464966 ZINC000005732368 SCHEMBL7551775 MolPort-039-338-552 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 COcccO)ccc6)occc6=O))O))cccccc6 InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3 PVJNLMXWZXXHSZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008312 CID_44258721 Cannabin cannabin CID_44258721 COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccccc1 COcccO)ccc6)occc6=O))O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccccc6 InChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11?,16?,18-,19+,21-,22?,23?,24?,27+,28-/m0/s1 PQRFZVPEJNZXRT-DHIFYZEUSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008313 CID_44258715 Datin datin|Datin CID_44258715 ZINC000014756800 SCHEMBL777545 COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O COcccO)ccc6)occc6=O))O))cccccc6O InChI=1S/C16H12O6/c1-21-8-6-11(18)13-12(7-8)22-16(15(20)14(13)19)9-4-2-3-5-10(9)17/h2-7,17-18,20H,1H3 HKLUUHOGFLPVLP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008314 CID_5281610 Datiscetin datiscetin CID_5281610 CHEMBL503168 CHEBI:75107 ZINC000006095498 M8C5EH705I SCHEMBL43916 Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O OcccO)ccc6)occc6=O))O))cccccc6O InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H WCNLFPKXBGWWDS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID008315 CID_44258720 Galanginoside galanginoside|Galanginoside CID_44258720 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccccc1 OcccO)ccc6)occc6=O))O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccccc6 InChI=1S/C27H30O14/c1-10-17(30)20(33)22(35)26(38-10)37-9-15-18(31)21(34)23(36)27(40-15)41-25-19(32)16-13(29)7-12(28)8-14(16)39-24(25)11-5-3-2-4-6-11/h2-8,10,15,17-18,20-23,26-31,33-36H,9H2,1H3/t10?,15?,17-,18+,20-,21?,22?,23?,26+,27-/m0/s1 AWCXRDFBKSQPEQ-MIJYJHGASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008316 CID_44258719 Galanginin galanginin|Galanginin CID_44258719 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2)C(C([C@@H]1O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-13-15(25)17(27)18(28)21(30-13)31-20-16(26)14-11(24)6-10(23)7-12(14)29-19(20)9-4-2-1-3-5-9/h1-7,13,15,17-18,21-25,27-28H,8H2/t13?,15-,17?,18?,21+/m1/s1 BBPVLQOHFINNBJ-XRQIAXDESA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID008317 CID_98464939 3-(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyloxy)-5,7-dihydroxyflavone galangin-3-rutinoside|Galangin-3-rutinoside|galangin 3-rutinoside CID_98464939 ZINC000103652307 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1 OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6 InChI=1S/C27H30O14/c1-10-17(30)20(33)22(35)26(38-10)37-9-15-18(31)21(34)23(36)27(40-15)41-25-19(32)16-13(29)7-12(28)8-14(16)39-24(25)11-5-3-2-4-6-11/h2-8,10,15,17-18,20-23,26-31,33-36H,9H2,1H3/t10-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 AWCXRDFBKSQPEQ-JFVHAOBPSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008318 CID_21159049 [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate (-)-3alpha,6beta-ditigloyloxytropane|3alpha-6beta-ditigloyloxytropane|3alpha,6beta-ditigloyloxytropane|3α,6β-ditigloyloxytropane|3α,6β-ditigloyloxytropane CID_21159049 ZINC000033830854 SCHEMBL19409971 C/C=C(/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)\C C/C=C/C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))OC=O)/C=C/C))/C)))))))))))\C InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1 MJJVORBCNQQRMU-AVNBRKTCSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 C/C=C(\C)C(=O)OC;CN(C)C IMPPAT3_PHYID008319 CID_73480 Nortropine nortropine CID_73480 ZINC000001698748 SCHEMBL20310206 MolPort-046-033-478 OC1C[C@@H]2CC[C@H](C1)N2 OCC[C@@H]CC[C@H]C7)N5 InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7? YYMCYJLIYNNOMK-MEKDEQNOSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CNC IMPPAT3_PHYID008320 CID_565059 3-Acetoxy-6-hydroxytropane 3-acetoxy-6-hydroxytropane CID_565059 CC(=O)OC1CC2CC(C(C1)N2C)O CC=O)OCCCCCCC7)N5C)))O InChI=1S/C10H17NO3/c1-6(12)14-8-3-7-4-10(13)9(5-8)11(7)2/h7-10,13H,3-5H2,1-2H3 IQJHMKLTWPJIHO-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID008321 CID_442424 Genipin genipin CID_442424 CHEMBL459016 CHEBI:5298 ZINC000001681500 A3V2NE52YG SCHEMBL34249 MolPort-009-684-194 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O COC=O)C=CO[C@H][C@H][C@@H]6CC=C5CO)))))))O InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 AZKVWQKMDGGDSV-BCMRRPTOSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1=CC2COC=CC2C1 COC(=O)C1=CO[C@@H](O)CC1;CC=C(C)C;CO IMPPAT3_PHYID008322 CID_10726 Tropic acid tropic acid|Tropic acid CID_10726 CHEBI:30765 9RM4U80765 SCHEMBL468727 MolPort-001-768-708 OCC(c1ccccc1)C(=O)O OCCcccccc6))))))C=O)O InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) JACRWUWPXAESPB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CC(=O)O IMPPAT3_PHYID008323 CID_6427330 31-Nor-7-lanosterol acetate 31-nor-lanosterol|31-norlanosterol CID_6427330 CCCCC[C@@H](C1CC[C@@]2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C CCCCC[C@@H]CCC[C@@][C@]5C)CCCC6=CCC[C@]6C)CC[C@@H]C6C)C))OC=O)C)))))))))))))))C)))))C InChI=1S/C31H52O2/c1-9-10-11-12-21(2)23-15-19-31(8)25-13-14-26-28(4,5)27(33-22(3)32)17-18-29(26,6)24(25)16-20-30(23,31)7/h13,21,23-24,26-27H,9-12,14-20H2,1-8H3/t21-,23?,24?,26?,27-,29+,30+,31-/m0/s1 KAQDYZSKYROZFD-FFPCMTLYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CC(=O)OC IMPPAT3_PHYID008324 CHEMSPIDER_10313309 Isowithametelin Isowithametelin O=C1O[C@@H]2C[C@@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)CC=C2 O=CO[C@@H]C[C@@]C6=C))C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)CC=C6 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5-6,8,18-23H,1,7,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27+,28-/m0/s1 VBBDZLMGTFRWPP-BLLVYBCKSA-N CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21 C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4C=CCC(=O)C4C3CCC12 C=C(C)C(=O)OC;COC;CC=CC(=CC)C;CC(=O)C IMPPAT3_PHYID008325 CID_44576309 12-Deoxywithastramonolide 12-deoxywithastramonolide CID_44576309 ZINC000042833794 MolPort-016-638-434 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1 AWVMHXZWAKRDGG-MEBIVHGNSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008326 CID_101588714 Daturametelin D (17r,20r,22r,25r)- 21, 24r- epoxy 27- methoxy-1-oxowitha- 2,5-dienolide|daturametelin d|Daturametelin D CID_101588714 COCC1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 COCCC=O)O[C@@H]C[C@@]6C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6 InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18-,19-,20-,21+,22-,23?,24+,27-,28+,29-/m0/s1 QSAFWOIVMCIKKR-MZLZUQKWSA-N CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2 OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2 O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2 CC=CC(=O)C;COC;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID008327 CID_14236711 Withanolide B lycium substance b|withanolide b|Lycium substance B|withanolides b CID_14236711 CHEBI:175627 ZINC000095913389 9YU877VU8K MolPort-046-683-997 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1 ZTEVDTFJUUJBLP-MBMSZCMESA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C;CO IMPPAT3_PHYID008328 CID_101131178 Withafastuosin B withafastuosin b|Withafastuosin B CID_101131178 ZINC000255261747 OC[C@H]1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2 OC[C@H]C=O)O[C@@H]C[C@@]6C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3 InChI=1S/C28H38O6/c1-25-10-8-19-15(11-23-28(34-23)9-4-5-22(30)27(19,28)3)17(25)6-7-18(25)16-14-32-26(2)12-21(16)33-24(31)20(26)13-29/h4-5,15-21,23,29H,6-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,23+,25-,26+,27-,28+/m0/s1 QWDKAHZLQWSGKC-SQYCOMFMSA-N CC1CC2CCC(C3CCC4C3CCC3C4CC4CC45CCCC(C)C35)C(C1)C2 OC1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CCCC(O)C14)CO2 O=C1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CC=CC(=O)C14)CO2 CO;C[C@H]1O[C@@]1(C)C;COC(=O)C;COC;CC=CC(=O)C IMPPAT3_PHYID008329 CID_364746 8-[(10R,13S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one withametelin|Withametelin|withametelin (daturilin) CID_364746 O=C1OC2CC(C1=C)(C)OCC2[C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 O=COCCCC6=C))C)OCC6[C@H]CCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21-,22?,23?,26+,27?,28+/m1/s1 QUGZOXCXHGEACS-BDQUCQQCSA-N CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21 C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4CC=CC(=O)C4C3CCC12 C=C(C)C(=O)OC;COC;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID008330 CID_14283157 Withametelin B withametelin b|Withametelin B CID_14283157 ZINC000034264795 O[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2(C1=CC=CC2=O)C)[C@@H]1CO[C@@]2(C[C@H]1OC(=O)C2=C)C O[C@@H]C[C@H][C@@H]CC[C@@H][C@@]5C)CC[C@@H]9[C@@]C%13=CC=CC6=O))))))C))))))[C@@H]CO[C@@]C[C@H]6OC=O)C6=C))))))C InChI=1S/C28H36O5/c1-15-25(31)33-23-13-27(15,3)32-14-17(23)19-9-8-18-16-12-22(29)21-6-5-7-24(30)28(21,4)20(16)10-11-26(18,19)2/h5-7,16-20,22-23,29H,1,8-14H2,2-4H3/t16-,17-,18-,19+,20-,22+,23+,26-,27+,28+/m0/s1 QPLUDFDGIREYAS-YDYFGYSESA-N CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21 C=C1C(=O)OC2CC1OCC2C1CCC2C3CCC4=CC=CC(=O)C4C3CCC12 CO;CC1=CC=CC(=O)C1;COC;C=C(C)C(=O)OC IMPPAT3_PHYID008331 CID_101630645 Withametelin C withametelin c|Withametelin C CID_101630645 ZINC000238730836 OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)CCC2)O)O)[C@H]1CC(=C(C(=O)O1)C)C OC[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)CCC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))C))C InChI=1S/C28H42O6/c1-15-12-22(34-25(32)16(15)2)18(14-29)20-8-7-19-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h17-22,24,29,31,33H,5-14H2,1-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1 WJIFGCPZQNCQCO-MCMIQRFLSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CCCC(=O)C32)O1 CO;CC(=O)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID008332 CID_101630646 Withametelin D withametelin d|Withametelin D CID_101630646 OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)[C@H]1CC(=C(C(=O)O1)C)C OC[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))C))C InChI=1S/C28H40O6/c1-15-12-22(34-25(32)16(15)2)18(14-29)20-8-7-19-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,17-22,24,29,31,33H,7-14H2,1-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1 RDDCFIGPZIZFRL-MCMIQRFLSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC=CC(=O)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID008333 CID_101630647 Withametelin E withametelin e|Withametelin E CID_101630647 ZINC000169477697 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 ZYXVOZNURJLMFP-IBLUKMDJSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008334 CID_71718234 Withametelin F withametelin f CID_71718234 CHEMBL2333592 ZINC000118927106 O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2 O=CO[C@@H]C[C@]C6=C))C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3 InChI=1S/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1 TWSTVCZSHMUIOQ-ZPRSOMTPSA-N CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13 C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CC=CC(=O)C13 C=C(C)C(=O)OC;C[C@H]1O[C@@]1(C)C;COC;CC=CC(=O)C IMPPAT3_PHYID008335 CID_5316306 (1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one datumetelin CID_5316306 COCC1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 COCCC=O)O[C@H]C[C@]6C)OC[C@H]6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18?,19-,20?,21?,22?,23?,24-,27-,28-,29-/m0/s1 QSAFWOIVMCIKKR-BXDUPXNDSA-N CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2 OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2 O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2 CC=CC(=O)C;COC;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID008336 CID_181868 Datumetine datumetine|datumetine CID_181868 COc1ccc(cc1C1CC2CCC(C1)N2C)C(=O)O COcccccc6CCCCCCC7)N5C))))))))))C=O)O InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19) CMMJWJKGQZIJPB-UHFFFAOYSA-N C1CCC(C2CC3CCC(C3)C2)CC1 C1CCC(C2CC3CCC(C2)N3)CC1 c1ccc(C2CC3CCC(C2)N3)cc1 cOC;CN(C)C;cC(=O)O IMPPAT3_PHYID008337 CID_101592187 Daturametelin A daturametelin a|daturametelin A CID_101592187 ZINC000255201038 OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H48O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5,7-8,18,20,22-26,28-30,32,35,37-39H,6,9-16H2,1-4H3/t18-,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1 BUUVUQOPURMCQD-CHTFRFAHSA-N CC1CC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)CCC1CCC1CCCCC1 OC1CCCC2CCC3C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC3C12 O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CC=C1COC1CCCCO1 CO;CC=CC(=O)C;CO[C@@H](C)OC;CC1=C(C)C(=O)OCC1;CC=C(C)C IMPPAT3_PHYID008338 CHEMSPIDER_4475393 Daturilinol daturilinol OCC1C(=O)O[C@H]2C[C@]1(C)OCC2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 OCCC=O)O[C@H]C[C@]6C)OCC6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1 VSAQSLOWFUCUJI-PCFFNNTQSA-N CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2 OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2 O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2 CO;CC(=O)OC;COC;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID008339 CID_91885231 (2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one daturataturin CID_91885231 ZINC000096023898 MolPort-035-706-503 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)C(=O)C=CC2)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)C=O)C=CC6)))))))))))))))))C InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19+,20-,21-,22+,23+,25-,27+,28-/m0/s1 UKCDPEQADUKCDH-NQNHUYFBSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC(=CC)C;CC=CC(=O)C IMPPAT3_PHYID008340 CID_15837750 Withafastuosin F withafastuosin f (5α,6β, 12β, 21, 27-pentahydroxy-1-oxo-witha-2,24 dienolide) CID_15837750 ZINC000255219559 OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)[C@H]1CC(=C(C(=O)O1)CO)C OC[C@@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))CO)))C InChI=1S/C28H40O8/c1-14-9-21(36-25(34)16(14)12-29)17(13-30)19-7-6-18-15-10-24(33)28(35)8-4-5-22(31)27(28,3)20(15)11-23(32)26(18,19)2/h4-5,15,17-21,23-24,29-30,32-33,35H,6-13H2,1-3H3/t15-,17-,18-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1 IIGAMLZDLFOICW-BRGMOJRSSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID008341 CID_101131180 Withametelin H withametelin h CID_101131180 ZINC000238730746 COCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)CO COCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))))))CO InChI=1S/C29H42O7/c1-16-12-23(36-26(33)19(16)15-35-4)18(14-30)21-8-7-20-17-13-25(32)29(34)10-5-6-24(31)28(29,3)22(17)9-11-27(20,21)2/h5-6,17-18,20-23,25,30,32,34H,7-15H2,1-4H3/t17-,18-,20-,21+,22-,23+,25+,27-,28-,29-/m0/s1 XZAZAOLSGSUKBT-GNMXKYBVSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;COC;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID008342 CID_11392488 Daturabietatriene daturabietatriene CID_11392488 CHEMBL601734 ZINC000014410699 MolPort-035-705-840 OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CO)C)C))))))))))C InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1 FKCPLBHSZGVMNG-YSIASYRMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CO IMPPAT3_PHYID008343 CID_101131179 Withafastuosin C withafastuosin c CID_101131179 ZINC000255205295 CO[C@H]1CC(=O)[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]1CO[C@@]2(C[C@H]1OC(=O)C2=C)C)C)C CO[C@H]CC=O)[C@][C@]C6)O[C@@H]3C[C@@H][C@@H]7CC[C@][C@H]6CC[C@@H]5[C@@H]CO[C@@]C[C@H]6OC=O)C6=C))))))C)))))))))C))))))))))C InChI=1S/C29H40O6/c1-15-25(31)34-22-13-27(15,3)33-14-18(22)20-7-6-19-17-11-24-29(35-24)12-16(32-5)10-23(30)28(29,4)21(17)8-9-26(19,20)2/h16-22,24H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,24+,26-,27+,28-,29+/m0/s1 DBRFBUJTEGCWJT-IIHIFMQASA-N CC1CC2CC(CCC2C2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1C CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(O)C13 C=C1C(=O)OC2CC1OCC2C1CCC2C1CCC1C2CC2OC23CCCC(=O)C13 COC;CC(=O)C;C[C@H]1O[C@@]1(C)C;C=C(C)C(=O)OC IMPPAT3_PHYID008344 CID_11049407 Withanolide S 5α,6β,14α,17,20-pentahydroxy-1-oxo-17s,20s,22r-witha-2,24-dienolide (withanolide s)|withanolide s|Withanolide S|withanolides|withanolides s CID_11049407 CHEMBL4211019 ZINC000135625282 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))O))O))))))))O)))))O)C InChI=1S/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27-,28-/m0/s1 PQZVBIJEPVKNOZ-PCLZMVHQSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID008345 CID_21607604 (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one daturalactone CID_21607604 ZINC000073371237 C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1OC(=O)[C@@]2([C@@](C1)(C)O2)C C[C@@H][C@H]CC[C@@H][C@]5C)[C@@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]OC=O)[C@@][C@@]C6)C)O3))C InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1 UZLXIIADBIXQHY-JNUSPZCGSA-N CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12 OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12 O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12 C[C@]12CCOC(=O)[C@@]1(C)O2;CO;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008346 CID_101316930 Daturalactone-3 daturalactone-3|Daturalactone-3 CID_101316930 ZINC000255205583 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)[C@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 DGZBYFRXLDYRMK-FNMIBHOCSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008347 CID_21672218 Daturalactone 4 Daturalactone-4 CID_21672218 C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1OC(=O)[C@@]2([C@@](C1)(C)O2)C C[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]OC=O)[C@@][C@@]C6)C)O3))C InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18+,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1 HMAKYIOVUKVWAW-KIEDGMJVSA-N CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12 OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12 O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12 C[C@]12CCOC(=O)[C@@]1(C)O2;C[C@@H]1O[C@@H]1C;CC=CC(=O)C;CO IMPPAT3_PHYID008348 CID_44566979 Withaferoxolide nicandrin b|Nicandrin B|withaferoxolide CID_44566979 CHEMBL446585 ZINC000044306005 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)[C@@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1 DGZBYFRXLDYRMK-XLVSLIJYSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008349 CID_12444955 Withanicandrin withanicandrin|Withanicandrin|withanicandrin (6alpha,7alpha-epoxy-5alpha-hydroxy-1,12-dioxo-22r-witha-2,24-dienolide) CID_12444955 ZINC000118922240 SCHEMBL3134101 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)C=O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,22-,23-,24-,26+,27-,28-/m0/s1 UEXBVTCXVKSQTD-PNSKYDRMSA-N CC1CCCC(CC2CCC3C2C(C)CC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2C(O)CC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2C(=O)CC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;CC(=O)C;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008350 CID_67027613 2,6-Dihydroxytropane 2,6-dihydroxytropane CID_67027613 SCHEMBL1427857 OC1CC[C@H]2N([C@@H]1CC2O)C OCCC[C@H]N[C@@H]6CC5O))))C InChI=1S/C8H15NO2/c1-9-5-2-3-7(10)6(9)4-8(5)11/h5-8,10-11H,2-4H2,1H3/t5-,6-,7?,8?/m1/s1 ZKNMCJMDJTZIFN-INFAEJQFSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CN(C)C IMPPAT3_PHYID008351 CID_21607602 Withastramonolide Withastramonolide|withastramonolide CID_21607602 ZINC000138535380 LGW57VCY6K OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)[C@@H]O)C[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1 ZYXVOZNURJLMFP-BNNRDBEOSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID008352 CID_137208361 Homofluorodaturatine Homofluorodaturatine|homofluorodaturatine CID_137208361 Oc1ccc2c(c1)n1CCCC(=O)C3=NCCc2c13 Occcccc6)nCCCC=O)C=NCCc%12c%116 InChI=1S/C15H14N2O2/c18-9-3-4-10-11-5-6-16-14-13(19)2-1-7-17(15(11)14)12(10)8-9/h3-4,8,18H,1-2,5-7H2 PRFYJVUGPBOVNH-UHFFFAOYSA-N CC1CCCC2C3CCCCC3C3CCCC1C23 OC1CCCN2C3CCCCC3C3CCNC1C32 O=C1CCCn2c3c(c4ccccc42)CCN=C13 cO;cn(c)C;cC(=NC)C(=O)C IMPPAT3_PHYID008353 CID_14825627 Daturataturin A daturataturin a|(22r)-7α,27-dihydroxy-1-oxo-with a-2,5,24-trienolide-27-o-β-d-glucopyranoside (daturataturin a)|(22r)-7α,27-dihydroxy-1-oxo-with a-2,5,24-trienolide-27-o-β-d-glucopyranoside (daturataturin a)|Daturataturin A CID_14825627 ZINC000252585089 MolPort-035-706-544 OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@H](O)C=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)C=O)C=CC6)))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1 FYXDMSFPWCORTF-UWOSJZGMSA-N CC1CC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)CCC1CCC1CCCCC1 OC1CCCC2CCC3C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC3C12 O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CC=C1COC1CCCCO1 CO;CO[C@@H](C)OC;CC1=C(C)C(=O)OCC1;CC(=CC)C;CC=CC(=O)C IMPPAT3_PHYID008354 CID_101005224 Withanolide 1 withanolide 1 CID_101005224 CC(=O)OC1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]3([C@H]1O3)C(O)C=CC2=O)C)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C CC=O)OC[C@H][C@@H]CC[C@@H][C@@]5C)CC[C@@H]9[C@@][C@@][C@H]%13O3))CO)C=CC6=O))))))C))))))[C@][C@H]CC=CC=O)O6))C))C))))O)C InChI=1S/C30H40O8/c1-14-13-22(37-26(34)15(14)2)29(6,35)19-8-7-17-23-18(11-12-27(17,19)4)28(5)20(32)9-10-21(33)30(28)25(38-30)24(23)36-16(3)31/h9-10,17-19,21-25,33,35H,7-8,11-13H2,1-6H3/t17-,18-,19-,21?,22+,23-,24?,25-,27-,28-,29+,30-/m0/s1 SHUUIGOWNXWQBK-RFPVSNSDSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CC1=C(C)C(=O)OCC1;COC(C)=O;CO;C[C@@H]1O[C@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID008355 CID_14447045 8-Methyl-8-azabicyclo[3.2.1]octane-2,6-diol 8-methyl-8-azabicycol[3.2.1]octane-2,6-diol CID_14447045 SCHEMBL1427859 OC1CCC2N(C1CC2O)C OCCCCNC6CC5O))))C InChI=1S/C8H15NO2/c1-9-5-2-3-7(10)6(9)4-8(5)11/h5-8,10-11H,2-4H2,1H3 ZKNMCJMDJTZIFN-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CO;CN(C)C IMPPAT3_PHYID008356 CID_179956 Fluorodaturatin Fluorodaturatin|fluorodaturatin CID_179956 Oc1ccc2c(c1)n1C(=O)CCC3=NCCc2c13 Occcccc6)nC=O)CCC=NCCc%11c%106 InChI=1S/C14H12N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,7,17H,3-6H2 BNFIDCOONSTWGB-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=C1CCC2=NCCc3c2n1c1ccccc31 cO;cn(c)C(=O)C;cC(=NC)C IMPPAT3_PHYID008357 CID_115067 Gastrodin gastrodin|Gastrodin CID_115067 CHEMBL274739 CHEBI:80828 ZINC000003881790 5YS9U2W3RQ SCHEMBL1076037 MolPort-002-507-298 OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))CO)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 PUQSUZTXKPLAPR-UJPOAAIJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC IMPPAT3_PHYID008358 CID_21594964 Hydroxylubimin oxylubimin|Oxylubimin CID_21594964 CHEBI:85160 ZINC000138786294 LY0920EU57 O=C[C@H]1C[C@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O O=C[C@H]C[C@H]O)[C@@H][C@H][C@@]6CC[C@H]C5)C=C)C))))))C))O InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13?,14-,15+/m1/s1 YIGYYGXJIDAEOF-IZLGQKESSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 CC=O;CO;C=C(C)C IMPPAT3_PHYID008359 CID_5983 Physostigmine eserine|physostigmine CID_5983 CHEMBL94 CHEBI:27953 ZINC000091689892 9U1VM840SP SCHEMBL24044 MolPort-001-683-926 CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 PIJVFDBKTWXHHD-HIFRSBDPSA-N C1CCC2C(C1)CC1CCCC12 C1CCC2C(C1)NC1NCCC12 c1ccc2c(c1)NC1NCCC21 cOC(=O)NC;cN(C)[C@H](C)N(C)C IMPPAT3_PHYID008360 CHEMSPIDER_550878 24-methylenelanost-8-enol 24-methylenelanost-8-enol|24-methylenelanost-8-enol CC(C(=C)CCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C)C CCC=C)CCCCCCCC5C)CCC=C6CCCC6C)CCCC6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3 XJLZCPIILZRCPS-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID008361 CID_25701 Cysteic Acid cysteic acid CID_25701 CHEMBL1171434 CHEBI:21260 A3OGP4C37W SCHEMBL44030 MolPort-000-002-652 OC(=O)C(CS(=O)(=O)O)N OC=O)CCS=O)=O)O)))N InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) XVOYSCVBGLVSOL-UHFFFAOYSA-N CC(=O)O;CS(=O)(=O)O;CN IMPPAT3_PHYID008362 CHEMSPIDER_745865 Α-phenylalanine α-phenylalanine OC(=O)[C@@](c1ccccc1)(N)C OC=O)[C@@]cccccc6))))))N)C InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m1/s1 HTCSFFGLRQDZDE-SECBINFHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;CN IMPPAT3_PHYID008363 CID_18597 4-Isopropyl-3-methylphenol p-thymol|biosol CID_18597 CHEBI:34429 ZINC000001691011 H41B6Q1I9L SCHEMBL133674 MolPort-001-791-453 Oc1ccc(c(c1)C)C(C)C Occcccc6)C))CC)C InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3 IJALWSVNUBBQRA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID008364 CID_5316316 Daucic acid daucic acid|daucic acid|Daucic acid CID_5316316 CHEBI:172444 OC1C=C(OC(C1O)C(=O)O)C(=O)O OCC=COCC6O))C=O)O))))C=O)O InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13) KUKCUROTFRBUNU-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1=COCCC1 CO;CC=C(C(=O)O)OC;CC(=O)O IMPPAT3_PHYID008365 CID_8679 N-Phenyl-2-naphthylamine n-phenyl-2-naphthylamine CID_8679 CHEMBL1543632 CHEBI:34877 ZINC000001669780 456KT854AJ SCHEMBL38433 MolPort-000-514-795 c1ccc(cc1)Nc1ccc2c(c1)cccc2 cccccc6))Ncccccc6)cccc6 InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H KEQFTVQCIQJIQW-UHFFFAOYSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(NC2CCC3CCCCC3C2)CC1 c1ccc(Nc2ccc3ccccc3c2)cc1 cNc IMPPAT3_PHYID008366 CID_441433 (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol umbelliferose|umbelliferose (alpha-d-galactopyranosyl-2-alpha-d-glucopyranosyl-2beta-d-fructofuranoside) CID_441433 ZINC000008220934 OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 LNRUEZIDUKQGRH-DOQKTTIXSA-N C1CCC(CC2CCCCC2CC2CCCC2)CC1 C1CCC(OC2CCCOC2OC2CCCO2)OC1 C1CCC(OC2CCCOC2OC2CCCO2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID008367 CID_172675 6-Hydroxymellein (-)-6-hydroxy-mellein|6-hydroxy-mellein CID_172675 CHEBI:16368 PUH8Z0Q805 SCHEMBL638027 C[C@H]1OC(=O)c2c(C1)cc(cc2O)O C[C@H]OC=O)ccC6)cccc6O)))O InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 DHLPMLVSBRRUGA-RXMQYKEDSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC(=O)OC;cO IMPPAT3_PHYID008368 CID_520098 2-sec-Butyl-3-methoxypyrazine 2-methoxy-3-(1-methylpropyl)pyrazine|2-methoxy-3-sec-butyl-pyrazine|pyrazine,2-sec.butyl-3-methoxy|pyrazine-2-methoxy-3 (1-methyl propyl) CID_520098 CHEMBL94514 62UR370ONE SCHEMBL424900 MolPort-003-928-426 CCC(c1nccnc1OC)C CCCcnccnc6OC))))))))C InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3 QMQDJVIJVPEQHE-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID008369 CID_5375252 Noreugenin 5,7-dihydroxy-2-methyl-chromone CID_5375252 CHEMBL507707 CHEBI:67375 ZINC000005765136 M0KFC1Q5JC SCHEMBL168822 MolPort-001-742-273 Oc1cc(O)c2c(c1)oc(cc2=O)C OcccO)ccc6)occc6=O)))C InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3 NCUJRUDLFCGVOE-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cO;coc;c=O IMPPAT3_PHYID008370 CID_225700 Cedrene, acetyl acetyl cedrene CID_225700 CC(=O)C1=C(C)C2C(C1)(C)C1CC(C2)(C1(C)C)C CC=O)C=CC)CCC5)C)CCCC6)C4C)C))C InChI=1S/C17H26O/c1-10-12(11(2)18)7-17(6)13(10)8-16(5)9-14(17)15(16,3)4/h13-14H,7-9H2,1-6H3 JWDJXTIVABYRID-UHFFFAOYSA-N C1CC2CC3CC(C3)C2C1 C1CC2CC3CC(C3)C2C1 C1=CC2CC3CC(C3)C2C1 CC(=O)C(=C(C)C)C IMPPAT3_PHYID008371 CID_91749467 Furano-4(15)-eudesmen-1-one furano-4(15)-eudesmen-1-one CID_91749467 C=C1CCC(=O)[C@]2(C1CC1C(=COC1C2)C)C C=CCCC=O)[C@]C6CCC=COC5C9))))C)))))C InChI=1S/C15H20O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h8,11-13H,1,4-7H2,2-3H3/t11?,12?,13?,15-/m1/s1 VWLFWHISRMKWNE-CDKPOMLUSA-N CC1CCC(C)C2CC3CCCC3CC12 CC1CCC(O)C2CC3OCCC3CC12 C=C1CCC(=O)C2CC3OC=CC3CC12 C=C(C)C;CC(=O)C;CC1=COCC1 IMPPAT3_PHYID008372 CID_91749468 Furanoeremophil-1-one furanoeremophil-1-one CID_91749468 O=C1CC[C@@H]([C@@]2(C1Cc1occ(c1C2)C)C)C O=CCC[C@@H][C@@]C6Ccoccc5C9))C)))))))C))C InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12?,15+/m0/s1 MHEQQQWHNMVBFL-PJRDJYAKSA-N CC1CCCC2CC3CCCC3CC12 OC1CCCC2CC3CCOC3CC12 O=C1CCCC2Cc3ccoc3CC12 CC(=O)C;coc IMPPAT3_PHYID008373 CID_6431449 cis-Chrysanthenyl isobutyrate cis-chrysanthenyl isobutyrate|(z)-chrysanthenyl isobutyrate|cis-Chrysanthenyl isobutyrate CID_6431449 O=C(C(C)C)OC1[C@H]2CC=C([C@@H]1C2(C)C)C O=CCC)C))OC[C@H]CC=C[C@@H]6C6C)C)))C InChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12?/m1/s1 OSMPHXXLRXFVBK-UBNQGINQSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID008374 CID_6429135 Acora-4,9-diene acora-4,9-diene CID_6429135 CC1=CCC2(CC1)C(=CCC2C(C)C)C CC=CCCCC6))C=CCC5CC)C)))))C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h5,7,11,14H,6,8-10H2,1-4H3 ZZDYAQRLRNJKBO-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(C=CCC2)CC1 CC=C(C)C IMPPAT3_PHYID008375 CID_6429137 (E)-beta-10,11-Dihydro-10,11-epoxyfarnesene (e)-β-10,11-dihydro-10,11-epoxyfarnesene CID_6429137 SCHEMBL13090443 C=CC(=C)CC/C=C(/CCC1OC1(C)C)\C C=CC=C)CC/C=C/CCCOC3C)C))))))\C InChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,1-2,7-8,10-11H2,3-5H3/b13-9+ VLCSIBCFYWQTOS-UKTHLTGXSA-N C1CC1 C1CO1 C1CO1 C=CC(=C)C;C/C=C(/C)C;CC1OC1(C)C IMPPAT3_PHYID008376 CID_6429138 trans-Dauc-8-en-4beta-ol trans-dauc-8-en-4-β-ol CID_6429138 CC1=CC[C@]2(C(CC1)[C@@](O)(CC2)C(C)C)C CC=CC[C@]CCC7))[C@@]O)CC5))CC)C))))C InChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13?,14-,15-/m1/s1 HTJLBKLQZZOCAC-JVIGXAJISA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID008377 CID_8419 Veratraldehyde 3,4-dimethoxy benzaldehyde|34-dimethoxybenzaldehyde|veratric aldehyde|3,4-dimethoxy benzaldehyde|veratraldehyde CID_8419 CHEMBL1088937 CHEBI:17098 ZINC000000155456 UI88P68JZD SCHEMBL25202 MolPort-000-871-214 COc1cc(C=O)ccc1OC COcccC=O))ccc6OC InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 WJUFSDZVCOTFON-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O IMPPAT3_PHYID008378 CID_61953 Theaspirane theaspirane|theaspirane i|theaspirane-a CID_61953 CHEMBL3185445 CHEBI:89598 SCHEMBL140967 MolPort-003-939-581 CC1CCC2(O1)C(=CCCC2(C)C)C CCCCCO5)C=CCCC6C)C)))))C InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 GYUZHTWCNKINPY-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCO2 C1=CC2(CCC1)CCCO2 COC;CC=C(C)C IMPPAT3_PHYID008379 CID_7288 3-Pentanone diethyl ketone|pentan-3-one CID_7288 CHEMBL45315 CHEBI:87755 ZINC000001648158 9SLZ98M9NK SCHEMBL42679 MolPort-001-770-065 CCC(=O)CC CCC=O)CC InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 FDPIMTJIUBPUKL-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID008380 CID_5370124 2,4-Heptadiene, 2,6-dimethyl- 2,6-dimethyl-2,4-heptadiene CID_5370124 ZINC000078954733 SCHEMBL4981346 CC(/C=C/C=C(C)C)C CC/C=C/C=CC)C)))))C InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5+ HQTKNGJJNNTBLG-AATRIKPKSA-N C/C=C/C=C(C)C IMPPAT3_PHYID008381 CID_91747492 Germacrene D, 1,10-epoxide germacrene d-1,10-epoxide|germacrene-d-1,10,epoxide CID_91747492 COC1CCC(=C)/C=C/[C@@H](CCC1C)C(C)C COCCCC=C)/C=C/[C@@H]CCC%10C))))CC)C InChI=1S/C16H28O/c1-12(2)15-9-6-13(3)7-11-16(17-5)14(4)8-10-15/h6,9,12,14-16H,3,7-8,10-11H2,1-2,4-5H3/b9-6+/t14?,15-,16?/m0/s1 KCOVYKLMLVCCRK-DAPDZSFNSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1C=CCCCCCCC1 COC;C=C(C)/C=C/C IMPPAT3_PHYID008382 CID_9238 Adamantane adamantane|adamantane (c10h16) CID_9238 CHEMBL1230831 CHEBI:40519 ZINC000001271109 PJY633525U SCHEMBL12761 MolPort-001-766-730 C1C2CC3CC1CC(C2)C3 CCCCCC6CCC8)C6 InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 ORILYTVJVMAKLC-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID008383 CID_41922 17-Octadecenal 17-octadecenal CID_41922 C=CCCCCCCCCCCCCCCCC=O C=CCCCCCCCCCCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,18H,1,3-17H2 MXCKZUNSOZSBPA-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID008384 CID_5366107 Peucelinendiol peucelinendiol CID_5366107 OCC(C(CCC=C(C)C)(O)C)C/C=C(/CCC=C(C)C)\C OCCCCCC=CC)C)))))O)C))C/C=C/CCC=CC)C)))))\C InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)12-13-19(15-21)20(6,22)14-8-10-17(3)4/h9-10,12,19,21-22H,7-8,11,13-15H2,1-6H3/b18-12+ OAKVKJQFXGOQPH-LDADJPATSA-N CO;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID008385 CID_6433602 (10Z)-heptadeca-1,10-dien-5,7-diyn-3-ol carotatoxin CID_6433602 CCCCCC/C=C\CC#CC#CCC(C=C)O CCCCCC/C=C\CC#CC#CCCC=C))O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,9-10,17-18H,2-3,5-8,11,16H2,1H3/b10-9- FXXPOEXJAUWMMJ-KTKRTIGZSA-N C/C=C\C;CC#CC#CC;C=CC;CO IMPPAT3_PHYID008386 CID_5365816 Lycopersene lycopersene|lycopersen CID_5365816 CHEBI:142538 ZINC000112983316 SCHEMBL39067 C/C(=C\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H66/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19-22,27-30H,11-18,23-26,31-32H2,1-10H3/b35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ BGVXBZXEFXMRGJ-DPOFWPLISA-N C/C=C(\C)C;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID008387 CID_44258152 Luteolin 4'-sulfate 4-o-sulfate-3,4,5,7-tetrahydroxyflavone CID_44258152 CHEBI:169924 ZINC000014757035 Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OS(=O)(=O)O OcccO)ccc6)occc6=O)))cccccc6)O))OS=O)=O)O InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-13(23-14(15)5-8)7-1-2-12(9(17)3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22) MCJCSFGCQMESFL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cOS(=O)(=O)O IMPPAT3_PHYID008388 CID_323964 5,8-Epoxydaucane 5,8-epoxydaucane CID_323964 CC(C1CCC2(C31CCC(O3)(C)CC2)C)C CCCCCCC5CCCO5)C)CC7))))))C)))))C InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3 WABYSPBNXHXFIQ-UHFFFAOYSA-N C1CC2CCC3CCC2(C1)C3 C1CC2CCC3CCC2(C1)O3 C1CC2CCC3CCC2(C1)O3 COC IMPPAT3_PHYID008389 CID_13607752 Luteolin-7-o-glucuronide luteolin-7-beta-d-glucuronide|luteolin-7-β-d-glucuronide CID_13607752 OC(=O)C1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)C(C(C1O)O)O OC=O)COCOcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))CCC6O))O))O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30) VSUOKLTVXQRUSG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID008390 CID_16217806 Methylmethionine sulfonium chloride vitamin u (s-methyl methionine) CID_16217806 CHEMBL1797128 CHEBI:6884 G9CUR2204U SCHEMBL232285 N[C@H](C(=O)O)CC[S+](C)C.[Cl-] N[C@H]C=O)O))CC[S+]C)C.[Cl-] InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 MYGVPKMVGSXPCQ-JEDNCBNOSA-N CN;CC(=O)O;C[S+](C)C;[Cl-] IMPPAT3_PHYID008391 CID_135398641 Inosine Inosine|inosine CID_135398641 CHEMBL1556 ZINC000008855117 5A614L51CT SCHEMBL15804|SCHEMBL18653532 Molport-004-959-754|Molport-001-739-662|Molport-006-169-989 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5nc[nH]c6=O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N CC1CCCC2C1CCC2C1CCCC1 OC1NCNC2C1NCN2C1CCCO1 O=c1[nH]cnc2c1ncn2C1CCCO1 CO;COC;cn(C)c;cnc;c[nH]c;c=O IMPPAT3_PHYID008392 CID_6030 Uridine-5'-monophosphate uridine monophosphate CID_6030 CHEMBL214393 CHEBI:16695 ZINC000002123545 E2OU15WN0N SCHEMBL157644 MolPort-006-110-136 O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O O[C@@H][C@H]O)[C@H]O[C@H]5nccc=O)[nH]c6=O)))))))))COP=O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N CC1CCC(C2CCCC2)C(C)C1 OC1CCN(C2CCCO2)C(O)N1 O=c1ccn(C2CCCO2)c(=O)[nH]1 CO;COC;cn(C)c;c=O;c[nH]c;COP(=O)(O)O IMPPAT3_PHYID008393 CID_6031 Uridine-5'-diphosphate uridine diphosphate CID_6031 CHEMBL130266 CHEBI:17659 ZINC000004490939 5G0F599A1Y SCHEMBL4245 O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H][C@@H]COP=O)OP=O)O)O)))O))))O[C@H][C@@H]5O))nccc=O)[nH]c6=O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N CC1CCC(C2CCCC2)C(C)C1 OC1CCN(C2CCCO2)C(O)N1 O=c1ccn(C2CCCO2)c(=O)[nH]1 CO;COP(=O)(O)OP(=O)(O)O;COC;cn(C)c;c=O;c[nH]c IMPPAT3_PHYID008394 CID_85798 2,3-Dibromopropionamide 2,3-dibromopropionamide CID_85798 SCHEMBL55902 MolPort-005-938-212 NC(=O)C(CBr)Br NC=O)CCBr))Br InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7) DZQCMQRQFZXQKN-UHFFFAOYSA-N CC(N)=O;CBr IMPPAT3_PHYID008395 CID_7515 N-methylaniline n-methylaniline CID_7515 CHEMBL170781 CHEBI:15733 ZINC000000901343 TH45GK410O SCHEMBL4454 MolPort-001-781-912 CNc1ccccc1 CNcccccc6 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 AFBPFSWMIHJQDM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC IMPPAT3_PHYID008396 CID_7669 N-Methylbenzylamine n-methylbenzlamine|benzylamine, methyl CID_7669 CHEMBL1338 ZINC000001090563 SCHEMBL2271 MolPort-000-935-437 CNCc1ccccc1 CNCcccccc6 InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 RIWRFSMVIUAEBX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC IMPPAT3_PHYID008397 CID_15450 6-Methyl-1-heptanol isooctanol|6-methyl heptanol CID_15450 CHEBI:44009 ZINC000002039356 IJF7D6C38T SCHEMBL26877 MolPort-006-149-175 OCCCCCC(C)C OCCCCCCC)C InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 BWDBEAQIHAEVLV-UHFFFAOYSA-N CO IMPPAT3_PHYID008398 CID_69600 2-Hydroxy-4-methoxybenzaldehyde 2-hydroxy-4-methoxybenzaldehyde|p-methoxy-salicylic-aldehyde|2-hydroxy-4-methoxybenzaldehyde|2- hydroxy - 4-methoxy benzaldehyde|2-hydroxγ-4-methoxybenzaldehyde|2-hydroxy-4-methoxy-benzaldehyde|benzaldehyde, 2-hydroxy-4-methoxy- CID_69600 CHEMBL350966 ZINC000001420780 2N395P88LW SCHEMBL133876 MolPort-000-881-520 COc1ccc(c(c1)O)C=O COcccccc6)O))C=O InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 WZUODJNEIXSNEU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;cC=O IMPPAT3_PHYID008399 CID_6452123 Gossypitrin gossypitrin CID_6452123 ZINC000033986145 5LXS0AQR7D OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6O))occc6=O))O))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1 ATRBFJXIWFCIMW-ZGNDCXKCSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008400 CID_11823670 Dehassiline dehassiline|Dehassiline CID_11823670 ZINC000013434219 COc1cc2CCN([C@H](c2cc1O)Cc1cc(O)ccc1OC)C COcccCCN[C@H]c6cc%10O))))CcccO)ccc6OC))))))))))C InChI=1S/C19H23NO4/c1-20-7-6-12-10-19(24-3)17(22)11-15(12)16(20)9-13-8-14(21)4-5-18(13)23-2/h4-5,8,10-11,16,21-22H,6-7,9H2,1-3H3/t16-/m0/s1 ICARUKWGNUMJJI-INIZCTEOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID008401 CID_164533 alpha-Ketoglutarate α-ketoglutaric acid CID_164533 CHEBI:16810 [O-]C(=O)CCC(=O)C(=O)[O-] [O-]C=O)CCC=O)C=O)[O-] InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 KPGXRSRHYNQIFN-UHFFFAOYSA-L CC(=O)[O-];CC(=O)C(=O)[O-] IMPPAT3_PHYID008402 CID_101986490 Delbrunine delbrunine|Delbrunine CID_101986490 ZINC000095910382 COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]2([C@H]3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5O))[C@H]C7)OC)))))))))))))))O InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 MSIFWQXGXCPJTR-DIZROUMASA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 CO;COC;CN(C)C;C1OCCO1 IMPPAT3_PHYID008403 CID_101647997 Caeruline caeruline CID_101647997 CO[C@H]1C[C@H]2[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2[C@@H](OC(=O)C)[C@@H]1[C@@](CN4CC)(C)C=C[C@@H]3O)OC CO[C@H]C[C@H][C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@@H]9[C@@H]OC=O)C)))[C@@H]5[C@@]CN7CC))))C)C=C[C@@H]9O)))))))))))))OC InChI=1S/C25H37NO5/c1-6-26-11-24(3)8-7-17(28)25-15-9-13-16(29-4)10-14(18(15)20(13)30-5)19(23(25)26)21(22(24)25)31-12(2)27/h7-8,13-23,28H,6,9-11H2,1-5H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-,23-,24+,25+/m1/s1 HXNWYLMLUMDOCL-JNLINPFGSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1=CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CC(=O)OC;CN(C)C;CC=CC;CO IMPPAT3_PHYID008404 CID_101647998 [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate tatsiensine CID_101647998 ZINC000095918897 CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)OC)[C@@H]4N(CC)C[C@]3(C)C=C[C@@H]5OC CO[C@H]C[C@]OCO[C@@]5[C@@H]OC=O)C)))[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)OC))))))[C@@H]5NCC))C[C@]6C)C=C[C@@H]8OC InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 AARMMVPNMUKXKI-JJQLKCKLSA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1=CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;C1OCCO1;CC(=O)OC;CN(C)C;CC=CC IMPPAT3_PHYID008405 CID_101600047 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-4-oxobutanoyl)amino]benzoate avadharidine CID_101600047 CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)CCC(=O)N CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CCC=O)N InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1 ZBALYAJAWGGUCX-JEUORDJTSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cNC(C)=O;CO;CC(N)=O;CN(C)C IMPPAT3_PHYID008406 CID_441745 Lycaconitine lycaconitine|Lycaconitine CID_441745 CHEMBL451640 CHEBI:6587 CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N1C(=O)CCC1=O CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CCC5=O InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 KFXVNXQXPRPLQA-CPIHIRBUSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O cC(=O)OC;COC;cN1C(=O)CCC1=O;CO;CN(C)C IMPPAT3_PHYID008407 CID_13918939 N-Deacetyllappaconitine n-deacetyllappaconitine|n-deacetyl lappaconitine CID_13918939 CHEMBL509076 MolPort-046-067-707 CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N CCNC[C@@]CC[C@@H][C@]C8[C@H]C[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@]7O)[C@H]5OC)))))))OC))))))))OC)))))OC=O)cccccc6N InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23+,24?,25+,27-,28+,29+,30+/m1/s1 VSUODASNSRJNCP-QZKFWBPUSA-N CC(CC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 CN(C)C;cN;CO;COC;cC(=O)OC IMPPAT3_PHYID008408 CID_441717 Cashmiradelphine cashmiradelphine CID_441717 CHEBI:3450 COC(=O)CCC(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC COC=O)CCC=O)Ncccccc6C=O)OC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O))))))OC InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1 SVMCGAKQNRLCHV-RIBDQKFBSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 COC(C)=O;CO;cNC(C)=O;COC;cC(=O)OC;CN(C)C IMPPAT3_PHYID008409 CID_92854548 (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol denudatine CID_92854548 ZINC000030726633 MolPort-047-605-601 CCN1C[C@]2(C)CCC[C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O CCNC[C@]C)CCC[C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5[C@@H]O)[C@H]CC6))C=C)[C@H]6O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 OVXLNQAYPUEDSI-ZAWREGRRSA-N CC1CC23CCC1CC2C12CCCC4CCC1C3CC42 CC1CC23CCC1CC2C12CCCC4CNC1C3CC42 C=C1CC23CCC1CC2C12CCCC4CNC1C3CC42 CN(C)C;CO;C=C(C)C IMPPAT3_PHYID008410 CID_177633829 Delnudine delnudine|delnudine|delnudine CID_177633829 O[C@H]1C[C@@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@]3(O)C[C@@]12[C@H]5[C@H](CC(=O)[C@H]41)C(=C)C2 O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6[C@]5O)C[C@@][C@H]6[C@H]CC=O)[C@H]%116)))C=C)C5 InChI=1S/C20H25NO3/c1-9-4-18-7-20(24)16-17(2)5-10(22)6-19(16)14(18)11(9)3-12(23)13(18)15(19)21(20)8-17/h10-11,13-16,22,24H,1,3-8H2,2H3/t10-,11+,13+,14+,15+,16+,17-,18+,19-,20+/m0/s1 WOTTUVWPEYDWKI-IZVRXGLKSA-N CC1CC23CC4C5CC6CCCC7(C64)C5C2C(C)CC1C37 CC1CC23CC4C5C6CCCC57C(C2C(O)CC1C37)N4C6 C=C1CC23CC4C5C6CCCC57C(C2C(=O)CC1C37)N4C6 CO;CN(C)[C@@](O)(C)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID008411 CID_101712568 [(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate 8-acetylheterophyllisine|8-acetylheterophyllisine CID_101712568 CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)[C@H](C3)[C@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)OC(=O)C)C CO[C@H]CC[C@@][C@@H][C@@]6[C@H]NC6)CC)))[C@H]C5)[C@][C@@H][C@H]6C[C@H]CC7))OC6=O)))))))OC=O)C))))))))C InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1 IYIKMJOMHPPBMO-ZXKBKIHHSA-N CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6 COC;CN(C)C;COC(=O)C;CC(=O)OC IMPPAT3_PHYID008412 CID_44566629 Vilmorrianone vilmorrianone CID_44566629 CHEMBL516691 CHEBI:66358 ZINC000040392630 CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C(=O)[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6C=O)C=O)[C@][C@H]6C[C@H]C=O)[C@H]%116))C=C)C6)))))))))))C InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1 MCKIOPXSFPCTTR-NGELOBKFSA-N CC1CC23C(C)C(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 CC1CC23C(O)C(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 C=C1CC23C(=O)C(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 CC(=O)OC;CN(C)C;CC(=O)C(=O)C;CC(=O)C;C=C(C)C IMPPAT3_PHYID008413 CID_101662587 [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate elatine CID_101662587 CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@]1(OCO[C@@]51[C@@H]1[C@H]4C[C@@H]([C@@H]1OC)[C@H](C5)OC)[C@H]([C@H]23)OC)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C CCNC[C@@]CC[C@@H][C@@][C@H]8[C@]OCO[C@]5[C@@H][C@H]9C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))[C@H][C@H]95)OC))))))OC)))))COC=O)cccccc6NC=O)CCC5=O))C InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1 KOWWOODYPWDWOJ-VKEMCYROSA-N CC(CCC12CCCC34C5CC6CCC7(CCCC7(CC13)C4CC2)C5C6)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)C1CCCCC1N1C(O)CCC1O O=C(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)c1ccccc1N1C(=O)CCC1=O cC(=O)OC;CN(C)C;cN1C(=O)CCC1=O;C1OCCO1;COC IMPPAT3_PHYID008414 CID_165537 Deltamine 6-acetate eldeline CID_165537 COC1CC23OCOC43C(OC(=O)C)C3C5(C6(CC1C(C26)OC)O)C4N(CC)CC3(C)CCC5OC COCCCOCOC5COC=O)C)))CCCCC%13CC%135)OC)))))O))C5NCC))CC6C)CCC8OC InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3 DTTPWCNKTMQMTE-UHFFFAOYSA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;C1COCO1;COC(C)=O;CO;CN(C)C IMPPAT3_PHYID008415 CID_101662590 Delelatine delelatine CID_101662590 ZINC000255262572 CO[C@H]1C[C@@]23OCO[C@]43[C@@H](O)[C@H]3[C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC CO[C@H]C[C@]OCO[C@@]5[C@@H]O)[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)O)))))[C@@H]5NCC))C[C@]6C)CC[C@@H]8OC InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 RLBOHEVJVBXZQZ-FCXNFKKQSA-N C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 COC;C1OCCO1;CO;CN(C)C IMPPAT3_PHYID008416 CID_5288811 Methyllycaconitine delsemidine|Methyllycaconitine|methyllycaconitine CID_5288811 CHEMBL4454983 ZINC000024707797 MolPort-047-114-066 CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C CCNC[C@@]CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1 XLTANAWLDBYGFU-VTLKBQQISA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O cC(=O)OC;CN(C)C;cN1C(=O)CCC1=O;CO;COC IMPPAT3_PHYID008417 CID_101631699 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate anhweidelphinine CID_101631699 ZINC000169361635 CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C=N4)(CC[C@@H]3OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C)OC CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C)))))))))))))))))))))))OC InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31-,32-,33+,34-,35+/m0/s1 ZXTOPWJFZABXSX-JVBPJWSTSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O O=C(OCC12C=NC3C4CC1C3(CCC2)C1CC2CCC4C1C2)c1ccccc1N1C(=O)CCC1=O COC;CO;cN1C(=O)CCC1=O;CC=NC;cC(=O)OC IMPPAT3_PHYID008418 CID_101631701 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate nudicauline CID_101631701 ZINC000095630260 CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C CCNC[C@@]CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34-,35-,36+,37-,38+/m0/s1 IPWQJEONCUFCOR-RYCHYCMYSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O CN(C)C;cC(=O)OC;CO;cN1C(=O)CCC1=O;COC;CC(=O)OC IMPPAT3_PHYID008419 CID_101631702 [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate zaliline CID_101631702 ZINC000084923897 CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C(=O)N4)(CC[C@@H]3OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C)OC CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=O)N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C)))))))))))))))))))))))OC InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)/t16-,18+,19+,21-,22-,24+,25-,26+,27-,30-,32-,33+,34-,35+/m0/s1 WSFIYJSHRVUTRA-MTGFEDCLSA-N CC(CCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4CC2C)C1CCCCC1C1C(C)CCC1C OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2O)C1CCCCC1N1C(O)CCC1O O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2=O)c1ccccc1N1C(=O)CCC1=O COC;CO;cN1C(=O)CCC1=O;CNC(=O)C;cC(=O)OC IMPPAT3_PHYID008420 CHEMSPIDER_10179296 Delphirine delphirine COC[C@]12CC[C@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O COC[C@@]CC[C@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1 XRARAKHBJHWUHW-NTOUWZNTSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 COC;CN(C)C;CO IMPPAT3_PHYID008421 CHEMSPIDER_10316353 Delvestidine Delvestidine CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(OC)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]OC))C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6N InChI=1S/C33H48N2O8/c1-7-35-16-30(17-43-28(36)18-10-8-9-11-21(18)34)13-12-23(39-3)32-20-14-19-22(38-2)15-31(42-6,24(20)25(19)40-4)33(37,29(32)35)27(41-5)26(30)32/h8-11,19-20,22-27,29,37H,7,12-17,34H2,1-6H3/t19-,20-,22+,23+,24-,25+,26-,27+,29?,30+,31-,32+,33-/m1/s1 HDJXFLKNRJXAPF-JFKXOJOBSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 COC;cC(=O)OC;cN;CO;CN(C)C IMPPAT3_PHYID008422 CID_101662591 Delvestine delvestine|Delvestine CID_101662591 ZINC000169669856 CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(OC)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)O)COC(=O)c1ccccc1N CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]OC))C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))O))))COC=O)cccccc6N InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(36)17-9-7-8-10-20(17)33)12-11-22(35)31-19-13-18-21(38-2)14-30(41-5,23(19)24(18)39-3)32(37,28(31)34)26(40-4)25(29)31/h7-10,18-19,21-26,28,35,37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1 OBUKQHHVZPXAPY-IUQDZDMUSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cN;CO;CN(C)C IMPPAT3_PHYID008423 CHEMSPIDER_4477094 Isodelectine Isodelectine COC1C2[C@]3(CC[C@@H](C42C(C1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)O)COC(=O)c1ccccc1N COCC[C@]CC[C@@H]C6CC9O)[C@@]O)C[C@@H]CCC9C7C5OC)))))))OC))))))NC8)CC)))))O))))COC=O)cccccc6N InChI=1S/C31H44N2O8/c1-5-33-14-28(15-41-26(35)16-8-6-7-9-19(16)32)11-10-21(34)30-18-12-17-20(38-2)13-29(36,22(18)23(17)39-3)31(37,27(30)33)25(40-4)24(28)30/h6-9,17-18,20-25,27,34,36-37H,5,10-15,32H2,1-4H3/t17?,18?,20-,21-,22?,23?,24?,25?,27?,28-,29+,30?,31?/m0/s1 FFDYDKWAVLMXDR-CXYJUHQHSA-N CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 cC(=O)OC;COC;cN;CO;CN(C)C IMPPAT3_PHYID008424 CID_101967060 Amoenin amoenin CID_101967060 ZINC000238750360 OC[C@@]12O[C@@H]1C[C@@]1([C@@]2(C)[C@H](O)[C@@H]2OC(=O)[C@H]1[C@@H]2C(C)C)O OC[C@@]O[C@@H]3C[C@@][C@@]6C)[C@H]O)[C@@H]OC=O)[C@H]7[C@@H]5CC)C)))))))))O InChI=1S/C15H22O6/c1-6(2)8-9-12(18)20-10(8)11(17)13(3)14(9,19)4-7-15(13,5-16)21-7/h6-11,16-17,19H,4-5H2,1-3H3/t7-,8+,9-,10-,11-,13-,14-,15-/m1/s1 CDAJMSZNJMJNKK-HKPBBABOSA-N CC1CC2CC1C1CC3CC3C1C2 OC1OC2CC1C1CC3OC3C1C2 O=C1OC2CC1C1CC3OC3C1C2 CO;C[C@H]1O[C@@]1(C)C;COC(=O)C IMPPAT3_PHYID008425 CID_176096 Dendrophenol moscatilin CID_176096 CHEMBL374047 ZINC000005999089 SCHEMBL18563068 COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1O COcccCCcccOC))ccc6)OC)))O)))))))ccc6O InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 YTRAYUIKLRABOQ-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID008426 CID_14862613 Pierardine pierardine|Pierardine CID_14862613 CN(CCC[C@@H]1OC(=O)c2c1cccc2)C CNCCC[C@@H]OC=O)cc5cccc6))))))))))))C InChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3/t12-/m0/s1 NDHVOUMIKBJAQL-LBPRGKRZSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCc2ccccc21 cC(=O)OC;CN(C)C IMPPAT3_PHYID008427 CID_5315859 7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene chrysotoxene CID_5315859 CHEMBL3634641 COc1cc2ccc3c(c2c(c1OC)OC)ccc(c3OC)O COcccccccc6cc%10OC)))OC))))cccc6OC)))O InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3 JILKBZSAOHQOQD-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID008428 CID_356759 Erianin erianin|Erianin CID_356759 CHEMBL10557 ZINC000001612328 SCHEMBL1535646 MolPort-003-987-477 COc1cc(CCc2ccc(c(c2)O)OC)cc(c1OC)OC COcccCCcccccc6)O))OC))))))))ccc6OC)))OC InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 UXDFUVFNIAJEGM-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID008429 CID_44418788 1,4,7-Trihydroxy-5-methoxyfluoren-9-one dendroflorin|Dendroflorin CID_44418788 CHEMBL216941 COc1cc(O)cc2c1-c1c(O)ccc(c1C2=O)O COcccO)ccc6-ccO)cccc6C9=O)))O InChI=1S/C14H10O5/c1-19-10-5-6(15)4-7-11(10)12-8(16)2-3-9(17)13(12)14(7)18/h2-5,15-17H,1H3 QYZVZXXDXPZMHM-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2CCCCC12 O=C1c2ccccc2-c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID008430 CID_10879298 2,5-Dihydroxy-4-methoxy-9H-fluoren-9-one dengibsin|Dengibsin|2,5-dihydroxy-4-methoxy-9-fluorenone CID_10879298 ZINC000014808071 SCHEMBL7792240 COc1cc(O)cc2c1-c1c(O)cccc1C2=O COcccO)ccc6-ccO)cccc6C9=O InChI=1S/C14H10O4/c1-18-11-6-7(15)5-9-13(11)12-8(14(9)17)3-2-4-10(12)16/h2-6,15-16H,1H3 BNLICISMBGNGFN-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2CCCCC12 O=C1c2ccccc2-c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID008431 CID_101630649 Denfigenin denfigenin|Denfigenin CID_101630649 ZINC000255263297 C[C@@H]1CC[C@@]2(OC1)O[C@@]1([C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C)O C[C@@H]CC[C@@]OC6))O[C@@][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C)))O InChI=1S/C27H42O5/c1-16-7-12-25(31-15-16)17(2)27(30)24(4)11-9-21-20(22(24)14-26(27,29)32-25)6-5-18-13-19(28)8-10-23(18,21)3/h5,16-17,19-22,28-30H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27+/m1/s1 RRWWOGBAGLECDQ-PFYZNABBSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@]1(C)CC[C@](O)(C)O1;CO;CC=C(C)C IMPPAT3_PHYID008432 CID_194774 Moscatin moscatin|Moscatin CID_194774 CHEMBL448260 ZINC000003647376 COc1cc(O)cc2c1c1c(O)cccc1cc2 COcccO)ccc6ccO)cccc6cc%10 InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3 LVOCAIKGDCMNNK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID008433 CAS_7668-75-9 Dendramine 6-hydroxydendrobine|dendramine CC([C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2N(C)C[C@H]3CC1)C)O)C CC[C@@H][C@H]OC=O)[C@@H]5[C@][C@][C@@H]7NC)C[C@H]5CC8))))))C))O)))))))C InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,15-,16-/m1/s1 QSNCUGULHPBRGR-FYPZSMAZSA-N CC1CC2CC1C1CCC3CCC2C31 OC1OC2CC1C1CCC3CNC2C31 O=C1OC2CC1C1CCC3CNC2C31 COC(=O)C;CN(C)C;CO IMPPAT3_PHYID008434 CID_146166008 Dendrine dendrine|dendrine CID_146166008 COC(=O)C[C@H]1N(C)[C@H]2[C@]3([C@@H]1CC[C@H]3[C@@H]1[C@@H]([C@H]2OC1=O)C(C)C)C COC=O)C[C@H]NC)[C@H][C@][C@@H]5CC[C@H]5[C@@H][C@@H][C@H]9OC5=O))))CC)C))))))))C InChI=1S/C19H29NO4/c1-9(2)14-15-11-7-6-10-12(8-13(21)23-5)20(4)17(19(10,11)3)16(14)24-18(15)22/h9-12,14-17H,6-8H2,1-5H3/t10-,11+,12-,14+,15-,16-,17-,19+/m1/s1 IAIIJNHQMKXPHL-HYXRZFGTSA-N CC1CC2CC1C1CCC3CCC2C31 OC1OC2CC1C1CCC3CNC2C31 O=C1OC2CC1C1CCC3CNC2C31 COC(C)=O;CN(C)C;COC(=O)C IMPPAT3_PHYID008435 CID_442523 Dendrobine Dendrobine|dendrobine CID_442523 CHEMBL4173720 CHEBI:4400 ZINC000004098437 MolPort-027-720-859 CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C CC[C@H][C@@H]C=O)O[C@H]5[C@@H][C@@][C@H]7CC[C@@H]5CN8C)))))))C))))))))C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1 RYAHJFGVOCZDEI-UFFNCVEVSA-N CC1CC2CC1C1CCC3CCC2C31 OC1OC2CC1C1CCC3CNC2C31 O=C1OC2CC1C1CCC3CNC2C31 COC(=O)C;CN(C)C IMPPAT3_PHYID008436 CHEMSPIDER_4478326 Nobilonine Nobilonine CN(CC1CCC2C1(C)C(=O)C1OC(=O)C2C1C(C)C)C CNCCCCCC5C)C=O)COC=O)C7C5CC)C))))))))))))))C InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3 MAEQVSBPCIMMJF-UHFFFAOYSA-N CC1CC2CC1C1CCCC1C2C OC1OC2CC1C1CCCC1C2O O=C1OC2CC1C1CCCC1C2=O CN(C)C;CC(=O)C;COC(=O)C IMPPAT3_PHYID008437 CID_11064768 Nobilomethylene nobilomethylene|Nobilomethylene CID_11064768 ZINC000034624902 O=C1O[C@@H]2[C@H]([C@H]1[C@@H]1CCC(=C)[C@@]1(C2=O)C)C(C)C O=CO[C@@H][C@H][C@H]5[C@@H]CCC=C)[C@@]5C9=O))C)))))))CC)C InChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11+,12+,15-/m0/s1 AFKMPTKEDFWMES-RSPOJEKHSA-N CC1CC2CC1C1CCC(C)C1C2C CC1CCC2C3CC(OC3O)C(O)C12 C=C1CCC2C3CC(OC3=O)C(=O)C12 COC(=O)C;C=C(C)C;CC(=O)C IMPPAT3_PHYID008438 CID_10423984 5-Hydroxy-3,7-dimethoxyphenanthrene-1,4-dione denbinobin|Denbinobin CID_10423984 CHEMBL400925 ZINC000014447744 SCHEMBL1010300 COc1cc(O)c2c(c1)ccc1c2C(=O)C(=CC1=O)OC COcccO)ccc6)cccc6C=O)C=CC6=O)))OC InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3 KYOONHCJRPIMJE-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1CCCCC12 OC1CCC(O)C2C1CCC1CCCCC12 O=C1C=CC(=O)c2c1ccc1ccccc21 cOC;cO;COC1=CC(=O)ccC1=O IMPPAT3_PHYID008439 CAS_7668-77-1 Dendroxine dendroxine CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@]13[C@@]4([C@H]2CC[C@@H]4CN3CCO1)C)C CC[C@H][C@@H]C=O)O[C@H]5[C@][C@@][C@H]7CC[C@@H]5CN8CCO%11)))))))))C))))))))C InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,16+,17+/m1/s1 CCEAFOJVRQZWQC-YAOTZVPTSA-N CC1CC2CC1C1CCC3CC4CCCC42C31 OC1OC2CC1C1CCC3CN4CCOC24C31 O=C1OC2CC1C1CCC3CN4CCOC24C31 COC(=O)C;CN1CCO[C@@]1(C)C IMPPAT3_PHYID008440 CID_10341857 (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10beta1214-trihydroxyalloaromadendrane 14-o-beta-d-glucopyranoside CID_10341857 CHEMBL464632 ZINC000044388420 OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]O)CC[C@@H][C@H][C@H][C@@H]7CC[C@H]5C))))))[C@]3C)CO))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 MLLIKADUPHWUDA-ULCGBSGMSA-N C1CCC(CCC2CCC3CC3C3CCCC23)CC1 C1CCC(OCC2CCC3CC3C3CCCC23)OC1 C1CCC(OCC2CCC3CC3C3CCCC23)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID008441 CID_11761556 (2R,3R,4S,5S,6R)-2-[[(1R,3aR,4R,5R,7aS)-1-hydroxy-1-(hydroxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6alpha1012-trihydroxypicrotoxane 10-o-beta-d-glucopyranoside CID_11761556 CHEMBL458760 ZINC000036418258 OC[C@H]1O[C@@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@]3(O)CO)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H][C@H]CC[C@][C@@H]6CC[C@]5O)CO))))))C))))CC)C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21+/m1/s1 NSBVLCNEJFYMMI-MQXSHROSSA-N C1CCC(CCC2CCCC3CCCC32)CC1 C1CCC(OCC2CCCC3CCCC32)OC1 C1CCC(OCC2CCCC3CCCC32)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID008442 CID_23900101 4-Methoxyphenanthrene-2,3,5-triol fimbriol b CID_23900101 CHEMBL254188 COc1c(O)c(O)cc2c1c1c(O)cccc1cc2 COccO)cO)ccc6ccO)cccc6cc%10 InChI=1S/C15H12O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-7,16-18H,1H3 XXYVUERYPGSDCY-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID008443 CID_16104870 nobilin D nobilin d CID_16104870 CHEMBL219065 COc1cc(ccc1O)CC(c1cc(OC)c(c(c1)OC)O)O COcccccc6O))))CCcccOC))ccc6)OC)))O)))))O InChI=1S/C17H20O6/c1-21-14-7-10(4-5-12(14)18)6-13(19)11-8-15(22-2)17(20)16(9-11)23-3/h4-5,7-9,13,18-20H,6H2,1-3H3 SCNNIVKGPABBOM-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO;CO IMPPAT3_PHYID008444 CID_16104872 nobilin E nobilin e CID_16104872 CHEMBL219101 COc1cccc(c1)CCc1cc(OC)c(c2c1C(Cc1cccc(c1)OC)c1c(O2)c(OC)c(c(c1)O)O)O COcccccc6)CCcccOC))ccc6CCcccccc6)OC))))))))ccO6)cOC))ccc6)O))O))))))))O InChI=1S/C32H32O8/c1-36-21-9-5-7-18(13-21)11-12-20-16-26(38-3)29(35)31-27(20)23(15-19-8-6-10-22(14-19)37-2)24-17-25(33)28(34)32(39-4)30(24)40-31/h5-10,13-14,16-17,23,33-35H,11-12,15H2,1-4H3 DIJWWMHOMAEIJB-UHFFFAOYSA-N C1CCC(CCC2CCCC3CC4CCCCC4C(CC4CCCCC4)C23)CC1 C1CCC(CCC2CCCC3OC4CCCCC4C(CC4CCCCC4)C23)CC1 c1ccc(CCc2cccc3c2C(Cc2ccccc2)c2ccccc2O3)cc1 cOC;cO;cOc IMPPAT3_PHYID008445 CID_23135 Candicine candicine CID_23135 CHEMBL1186075 CHEBI:3350 ZINC000000518912 SCHEMBL9561478 MolPort-002-510-871 Oc1ccc(cc1)CC[N+](C)(C)C Occcccc6))CC[N+]C)C)C InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 PTOJXIKSKSASRB-UHFFFAOYSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C[N+](C)(C)C IMPPAT3_PHYID008446 CID_120681 Odoroside F odoroside f|odoroside f(graciloside) CID_120681 COC1C(OC2OC(CO)C(C(C2O)O)O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C COCCOCOCCO))CCC6O))O))O))))))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6O))C InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3 NBMKMJSSZYZNRL-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)CO1 CO;COC;COC(C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008447 CID_609115 Olean-12-en-28-oic acid, 3beta-hydroxy-, methyl ester, acetate methyl oleanolate acetate|oleanolic acid methyl ester acetate CID_609115 COC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)OC(=O)C)(C)C COC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)C))OC=O)C)))))))))))))))))C)C InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3 VTZCFEUQVQTSSV-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID008448 CID_5281680 Quercetagetin quercetagetin|3,3',4',5,6,7-hexahydroxy flavone (quercetagetin)|3,3',4',5,6,7-hexahydroxy flavone (quercetagetin)|Quercetagetin|quercetagenin CID_5281680 CHEMBL413552 CHEBI:8695 ZINC000005784821 SV68G507VO SCHEMBL554527 MolPort-006-147-776 Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O Occcccc6O)))cocccO)ccc6c=O)c%10O))))O))O InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H ZVOLCUVKHLEPEV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID008449 CID_3919910 4-Hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid tubaic acid|Tubaic acid CID_3919910 CHEMBL1479987 CHEBI:91480 SCHEMBL4279694 CC(=C)C1Oc2c(C1)c(O)c(cc2)C(=O)O CC=C)COccC5)cO)ccc6))C=O)O InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15) CMXGHLJKXLIMAQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 C=C(C)C;cOC;cO;cC(=O)O IMPPAT3_PHYID008450 CID_11480084 (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one amorphin CID_11480084 ZINC000169634442 COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)CO[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1 CMQOKNQYLSMKJC-ABEMJNOASA-N CC(CCC1CCCC(CCC2CCCCC2)C1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1 CC(COC1CCCC(COC2CCCCO2)O1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1 C=C(COC1CCCC(COC2CCCCO2)O1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1 cOC;cC(=O)C;C=C(C)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID008451 CID_44257418 Elliptinol elliptinol CID_44257418 COc1cc2c(cc1OC)OCC1C2C(O)c2c(O1)c1ccoc1cc2 COcccccc6OC))))OCCC6CO)ccO6)cccoc5cc9 InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3 ZVEDKPGZOXEGTK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)OCC1OC3C(CCC4OCCC43)CC12 c1ccc2c(c1)OCC1Oc3c(ccc4occc34)CC21 cOC;CO;coc IMPPAT3_PHYID008452 CID_5319228 Malaccol malaccol CID_5319228 SCHEMBL6556921 COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1ccoc1cc2O COcccccc6OC))))OCCC6C=O)ccO6)cccoc5cc9O InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3 WEMVDFMZCALBHH-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3occc3c2OC2COc3ccccc3C12 cOC;cC(=O)C;coc;cO IMPPAT3_PHYID008453 CID_54677407 Robustic acid robustic acid|Robustic acid CID_54677407 CHEMBL400777 CHEBI:92953 SCHEMBL572212 COc1c2C=CC(Oc2cc2c1c(O)c(c(=O)o2)c1ccc(cc1)OC)(C)C COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6))OC)))))))))))))C)C InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3 MBZKDBQDALOSRP-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 cOC;cC=CC;cO;c=O;coc IMPPAT3_PHYID008454 CID_14704457 Derrone derrone|Derrone CID_14704457 CHEMBL393223 ZINC000013436958 MolPort-039-052-681 Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C Occcccc6))ccoccc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 ZSYPWSSGRVZENH-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID008455 CID_44257325 Derrugenin derrugenin|Derrugenin CID_44257325 ZINC000014645901 COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)O COcccO)ccc6)occc6=O))cccOC))ccc6OC))))O InChI=1S/C18H16O7/c1-22-9-4-13(20)17-16(5-9)25-8-11(18(17)21)10-6-15(24-3)12(19)7-14(10)23-2/h4-8,19-20H,1-3H3 BVMYGPIULRZQPJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008456 CID_1715307 Derrusnin derrusnin|Derrusnin CID_1715307 CHEMBL1526572 CHEBI:114201 COc1cc(OC)c2c(c1)oc(=O)c(c2OC)c1ccc2c(c1)OCO2 COcccOC))ccc6)oc=O)cc6OC)))cccccc6)OCO5 InChI=1S/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3 PZYZNVLXKYMURF-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCC2CCCC2C1 OC1OC2CCCCC2CC1C1CCC2OCOC2C1 O=c1oc2ccccc2cc1-c1ccc2c(c1)OCO2 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID008457 CID_7330527 5-Hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one robustigenin|Robustigenin|robustigenin (5-hydroxy-7,2`,4',5'-tetramethoxyisoflavone) CID_7330527 ZINC000004716517 COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)OC COcccO)ccc6)occc6=O))cccOC))ccc6OC))))OC InChI=1S/C19H18O7/c1-22-10-5-13(20)18-17(6-10)26-9-12(19(18)21)11-7-15(24-3)16(25-4)8-14(11)23-2/h5-9,20H,1-4H3 KCWRISNCTMEKEV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008458 CID_44260106 Robustin methyl ether robustin methyl ether|Robustin methyl ether CID_44260106 ZINC000014687505 COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1c(OC)c1c(c2)OC(C=C1)(C)C COcccccccc6)OCO5))))))))c=O)occ6cOC))ccc6)OCC=C6))C)C InChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17-19(20(13)25-3)21(26-4)18(22(24)29-17)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3 OJMVWQKOYQXIJO-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1 OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1 O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3 cOC;c1cOCO1;c=O;coc;cC=CC IMPPAT3_PHYID008459 CID_5983661 Robustone robustone|Robustone CID_5983661 CHEMBL252722 ZINC000006050187 O=c1c(coc2c1c(O)c1c(c2)OC(C=C1)(C)C)c1ccc2c(c1)OCO2 O=cccocc6cO)ccc6)OCC=C6))C)C))))))))))cccccc6)OCO5 InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3 KGSSUTVUTPLSQW-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3 c=O;coc;cO;cOC;cC=CC;c1cOCO1 IMPPAT3_PHYID008460 CID_3473650 Robustone methyl ether robustone methyl ether|Robustone methyl ether|robustone-me ether CID_3473650 CHEMBL1403041 CHEBI:109548 COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc2c(c1)OCO2)(C)C COccC=CCOc6ccc%10c=O)cco6))cccccc6)OCO5)))))))))))))))C)C InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3 OKBNMQXBQLZQEM-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3 cOC;cC=CC;c=O;coc;c1cOCO1 IMPPAT3_PHYID008461 CID_5951499 Rubone rubone|rubone (2'-hydroxy-4',6',2,4,5-pentamethoxychalcone) CID_5951499 CHEBI:166604 ZINC000004104685 SCHEMBL4446404 MolPort-004-960-094 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cc(OC)c(cc1OC)OC COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6OC))))OC InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ VHCQVGQULWFQTM-VOTSOKGWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID008462 CID_54708253 Robustin robustin CID_54708253 ZINC000014687503 COc1c2C=CC(Oc2cc2c1c(O)c(c(=O)o2)c1ccc2c(c1)OCO2)(C)C COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6)OCO5)))))))))))))))C)C InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16-18(20(12)25-3)19(23)17(21(24)28-16)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3 LCSCNPZJBMHOJH-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1 OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1 O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3 cOC;cC=CC;cO;c=O;coc;c1cOCO1 IMPPAT3_PHYID008463 CID_629853 Derrustone derrustone CID_629853 CHEMBL252721 CHEBI:114196 SCHEMBL13657435 COc1cc(OC)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 COcccOC))ccc6)occc6=O))cccccc6)OCO5 InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3 IMPPSJRGMZYGJW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID008464 CID_5810067 Derrubone derrubone CID_5810067 CHEMBL412010 CHEBI:107656 ZINC000006293608 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)OCO2)C CC=CCccO)cccc6O))c=O)cco6))cccccc6)OCO5)))))))))))))))))C InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3 FTBGFGQPUMCUSC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;c1cOCO1 IMPPAT3_PHYID008465 CID_4262362 Robustic acid methyl ether robustic acid me ether CID_4262362 CHEMBL3039033 ZINC000003978531 SCHEMBL12062097 COc1c(c2ccc(cc2)OC)c(=O)oc2c1c(OC)c1c(c2)OC(C=C1)(C)C COcccccccc6))OC))))))c=O)occ6cOC))ccc6)OCC=C6))C)C InChI=1S/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3 UPHWJAWTGRBPAJ-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 cOC;c=O;coc;cC=CC IMPPAT3_PHYID008466 CID_44257326 5,7,2',4',5'-Pentamethoxyisoflavone robustigenin-5-o-methyl ether (5,7,2',4',5'-pentamethoxyisoflavone) CID_44257326 ZINC000014645903 COc1cc(OC)c2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)OC COcccOC))ccc6)occc6=O))cccOC))ccc6OC))))OC InChI=1S/C20H20O7/c1-22-11-6-17(26-5)19-18(7-11)27-10-13(20(19)21)12-8-15(24-3)16(25-4)9-14(12)23-2/h6-10H,1-5H3 HFVMJNIERAKWKQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID008467 CID_10384155 Alpinumisoflavone dimethyl ether alpinumisoflavone dimethyl ether CID_10384155 ZINC000002578057 COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OC)(C)C COccC=CCOc6ccc%10c=O)cco6))cccccc6))OC)))))))))))))C)C InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3 WRINUBCCCQLTPU-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cOC;cC=CC;c=O;coc IMPPAT3_PHYID008468 CID_54683839 Lonchocarpic acid lonchocarpic acid|Lonchocarpic acid CID_54683839 CHEMBL1527366 CHEBI:109550 ZINC000004175461 TDG7LQB7TF SCHEMBL12062109 COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C COccC=CCOc6ccc%10cO)ccccccc6))O)))))c=O)o6))))))CC=CC)C)))))))C)C InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 QKTFIWUHGFCLHF-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 cOC;cC=CC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID008469 CID_95168 Osajin osajin|Osajin CID_95168 CHEMBL238188 CHEBI:7797 ZINC000000538127 83R5N9X74B SCHEMBL571689 MolPort-001-741-965 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cco6))cccccc6))O))))))))))))))))))C InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 DCTLJGWMHPGCOS-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 CC=C(C)C;cOC;cC=CC;cO;c=O;coc IMPPAT3_PHYID008470 CID_54676535 Scandenin scandenin|Scandenin CID_54676535 CHEMBL1603825 CHEBI:93435 SCHEMBL12062082 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c(=O)o2)c1ccc(cc1)O COccCC=CC)C))))cOCC)C)C=Cc6cc%10cO)cc=O)o6))cccccc6))O InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 AAKJUGSASOCUFQ-UHFFFAOYSA-N CC1CC2C(CCC3CCCCC32)CC1C1CCCCC1 OC1OC2C(CCC3OCCCC32)CC1C1CCCCC1 O=c1oc2c3c(ccc2cc1-c1ccccc1)OCC=C3 cOC;CC=C(C)C;cC=CC;cO;c=O;coc IMPPAT3_PHYID008471 CID_5379679 Warangalone scandenone|warangalone|Scandenone|Warangalone CID_5379679 CHEMBL458134 ZINC000014692080 SCHEMBL571534 MolPort-019-997-410 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6))O))))))))))O)))))))))))C InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3 HGHOPAZIUPORIN-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID008472 CID_634141 Scandinone scandinone|Scandinone|nallanin CID_634141 CHEMBL2227760 CHEBI:169372 ZINC000014618654 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc(cc1)O COccCC=CC)C))))cOCC)C)C=Cc6cc%10c=O)cco6))cccccc6))O InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3 OUZCFMSJGDEXRT-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 cOC;CC=C(C)C;cC=CC;c=O;coc;cO IMPPAT3_PHYID008473 CID_12302850 Chandalone chandalone CID_12302850 ZINC000013385406 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3 MSKODIWLGXEVTN-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID008474 CID_54699185 Lonchocarpenin lonchocarpenin CID_54699185 CHEBI:6521 ZINC000001531864 COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)OC)c(=O)o2)CC=C(C)C)(C)C COccC=CCOc6ccc%10cO)ccccccc6))OC))))))c=O)o6))))))CC=CC)C)))))))C)C InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 CCYKXDPVYWRNMH-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 cOC;cC=CC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID008475 CID_101674022 Eturunagarone eturunagarone CID_101674022 ZINC000014692088 COC(CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)(C)C COCCCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6))O))))))))))O)))))))))))C)C InChI=1S/C26H28O6/c1-25(2,30-5)12-11-18-23-17(10-13-26(3,4)32-23)21(28)20-22(29)19(14-31-24(18)20)15-6-8-16(27)9-7-15/h6-10,13-14,27-28H,11-12H2,1-5H3 VVRLXBDLBJILJZ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 COC;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID008476 CID_99190 (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(12H)-one, 1,2-dihydro-2-alpha-isopropyl-8,9-dimethoxy- 6a,12a-dehydrorotenone|dehydrorotenone|6a,12a-dehydrorotenone|dehydrorotenone|Dehydrorotenone CID_99190 CHEMBL7940 COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1C[C@@H](O2)C(=C)C COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6C[C@@H]O5)C=C)C InChI=1S/C23H20O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1 GFERNZCCTZEIET-MRXNPFEDSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 cOC;coc;c=O;C=C(C)C IMPPAT3_PHYID008477 CID_5487094 Rhamnetin-3-O-neohesperidoside rhamnetin-3-o-neohesperidoside CID_5487094 CO[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O CO[C@@H]O[C@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C28H32O16/c1-9-17(32)19(34)21(36)26(40-9)43-25-20(35)22(37)27(44-28(25)39-3)42-24-18(33)16-14(31)7-11(38-2)8-15(16)41-23(24)10-4-5-12(29)13(30)6-10/h4-9,17,19-22,25-32,34-37H,1-3H3/t9-,17-,19+,20-,21+,22-,25+,26-,27-,28+/m0/s1 BDQAVVLZKLFTIK-KCYUVNIVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 cO[C@H](C)O[C@@H](OC)C;coc;c=O;cO;cOC;CO[C@@H](C)OC;CO IMPPAT3_PHYID008478 CID_44257475 Desmocarpin desmocarpin CID_44257475 COc1cc(O)c2c(c1)OCC1C2Oc2c1ccc(c2)O COcccO)ccc6)OCCC6Occ5cccc6)O InChI=1S/C16H14O5/c1-19-9-5-12(18)15-14(6-9)20-7-11-10-3-2-8(17)4-13(10)21-16(11)15/h2-6,11,16-18H,7H2,1H3 WEVPCLOHVKGGEZ-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID008479 CID_13338925 Desmodin desmodin CID_13338925 CHEBI:140150 COc1c2c(OCC3C2Oc2c3cc(c(c2)O)OC)cc2c1C=CC(O2)(C)C COcccOCCC6Occ5cccc6)O))OC)))))))))))ccc6C=CCO6)C)C InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3 CEAWIMABVSITMV-UHFFFAOYSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31 cOC;cO;cC=CC IMPPAT3_PHYID008480 CID_317611 Gangetin gangetin|gangetin-(7,12alpha-dihydro-13-methoxy-3,3-dimethyl-11-13-methyl-2-butenyl)-3h|Gangetin CID_317611 CHEMBL530555 COc1c2c(OCC3C2Oc2c3ccc(c2CC=C(C)C)O)cc2c1C=CC(O2)(C)C COcccOCCC6Occ5cccc6CC=CC)C)))))O)))))))))))ccc6C=CCO6)C)C InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)9-8-15-18-13-29-21-12-20-17(10-11-26(3,4)31-20)24(28-5)22(21)25(18)30-23(15)16/h6,8-12,18,25,27H,7,13H2,1-5H3 FUNJPZFUOULIEZ-UHFFFAOYSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31 cOC;CC=C(C)C;cO;cC=CC IMPPAT3_PHYID008481 CID_101316460 (1R,14R)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene gangetinin CID_101316460 COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc3c2C=CC(O3)(C)C)cc2c1C=CC(O2)(C)C COcccOC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C)))))))))))))))ccc6C=CCO6)C)C InChI=1S/C26H26O5/c1-25(2)10-8-15-18(30-25)7-6-14-17-13-28-20-12-19-16(9-11-26(3,4)31-19)23(27-5)21(20)24(17)29-22(14)15/h6-12,17,24H,13H2,1-5H3/t17-,24+/m0/s1 GYTBWEWXRFODTH-BXKMTCNYSA-N C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 C1COC2CC3OCC4C5CCC6OCCCC6C5OC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OCC1c2ccc4c(c2OC31)C=CCO4 cOC;cC=CC IMPPAT3_PHYID008482 CID_1832 N,N-Dimethyl-5-methoxytryptamine 5-methoxy-n,n-dimethyltryptamine|5-methoxy-n,n-dimethyltryptamin|n,n-dimethyl-5-methoxytryptamine CID_1832 CHEMBL7257 CHEBI:2086 ZINC000000057152 X0MKX3GWU9 SCHEMBL132733 COc1ccc2c(c1)c(CCN(C)C)c[nH]2 COcccccc6)cCCNC)C))))c[nH]5 InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 ZSTKHSQDNIGFLM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cOC;CN(C)C;c[nH]c IMPPAT3_PHYID008483 CID_68741157 N-methyltetrahydroharman n-methyltetrahydroharman CID_68741157 SCHEMBL3677181 CN1CCC2C(=NC3=CC=CCC23)C1C CNCCCC=NC=CC=CCC96)))))))C6C InChI=1S/C13H18N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-4,6,9-11H,5,7-8H2,1-2H3 CBXPGLGVGDAYMC-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 C1=CCC2C(=C1)N=C1CNCCC12 CN(C)C;CC1=NC2=CC=CCC2C1 IMPPAT3_PHYID008484 CID_181994 Dalbergioidin 2,4,5,7-tetrahydroxyisoflavanone|5,7,2',4'-tetrahydroxyisoflavanone|5,7,2',4'-tetrahydroxyisoflavanone|dalbergiodin|Dalbergiodin|dalbergioiden|dalbergioidin|Dalbergioidin CID_181994 CHEBI:65 MolPort-039-141-920 Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2)O Occcccc6)O))CCOccC6=O))cO)ccc6)O InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 WNHXBLZBOWXNQO-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID008485 CID_180589 5,7,2',4'-Tetrahydroxy-6-prenylisoflavanone diphysolone CID_180589 CC(=CCc1c(O)cc2c(c1O)C(=O)C(CO2)c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)CCO6))cccccc6O)))O))))))))))))))C InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 AMCPULFLJZMXJI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID008486 CID_119269 Kievitone kievitone|Kievitone CID_119269 CHEBI:16832 96V5H76C4P SCHEMBL571650 CC(=CCc1c(O)cc(c2c1OCC(C2=O)c1ccc(cc1O)O)O)C CC=CCccO)cccc6OCCC6=O))cccccc6O)))O))))))))))O)))))))C InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 MERHMOCEIBOOMA-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID008487 CHEMSPIDER_230912 Nb-methyltetrahydroharman nb-methyltetrahydroharman CN1CCc2c(C1C)[nH]c1c2cccc1 CNCCccC6C))[nH]cc5cccc6 InChI=1S/C13H16N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-6,9,14H,7-8H2,1-2H3 VENAANZHUCMOGD-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 c[nH]c;CN(C)C IMPPAT3_PHYID008488 CID_67486 9H-Pyrido[2,3-b]indole carboline CID_67486 CHEMBL259556 ZINC000011535889 274Z75I9BQ SCHEMBL9145 MolPort-006-111-132 c1ccc2c(c1)[nH]c1c2cccn1 cccccc6)[nH]cc5cccn6 InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13) BPMFPOGUJAAYHL-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1NCCCC12 c1ccc2c(c1)[nH]c1ncccc12 cnc;c[nH]c IMPPAT3_PHYID008489 CID_5480982 Kaempferol-7-o-D-glucopyranoside kaempferol 7-o-β-d-glucopyranoside CID_5480982 OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)C(C(C1O)O)O OCCOCOcccO)ccc6)occc6=O))O))cccccc6))O)))))))))))))CCC6O))O))O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2 YPWHZCPMOQGCDQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID008490 CID_5381351 Quercetin 7-O-glucoside 7-glucosylquercetin|quercetin 7-o-β-d-glucopyranoside CID_5381351 SCHEMBL3644926 OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOcccO)ccc6)occc6=O))O))cccccc6)O))O)))))))))))))CCC6O))O))O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 BBFYUPYFXSSMNV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID008491 CID_5316905 Dimethyltryptamine-N-oxide n,n-dimethyltryptamine-n-oxide CID_5316905 CHEMBL1779164 ZINC000015121220 SCHEMBL5039561 [O-][N+](CCc1c[nH]c2c1cccc2)(C)C [O-][N+]CCcc[nH]cc5cccc6)))))))))))C)C InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 FSRSWKRQDYWUFG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 C[N+](C)(C)[O-];c[nH]c IMPPAT3_PHYID008492 CID_150885 N-Methylserotonin n-methylserotonin CID_150885 CHEMBL277362 CHEBI:48294 ZINC000001592424 SCHEMBL1127784 CNCCc1c[nH]c2c1cc(O)cc2 CNCCcc[nH]cc5ccO)cc6 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3 ASUSBMNYRHGZIG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC;cO;c[nH]c IMPPAT3_PHYID008493 CID_44719452 Dimethyltryptamine methiodide n-n-dimethyltryptamine methiodide CID_44719452 4H30M4UCL5 C[N+](CCc1c[nH]c2c1cccc2)(C)C.[I-] C[N+]CCcc[nH]cc5cccc6)))))))))))C)C.[I-] InChI=1S/C13H19N2.HI/c1-15(2,3)9-8-11-10-14-13-7-5-4-6-12(11)13;/h4-7,10,14H,8-9H2,1-3H3;1H/q+1;/p-1 UODGYRMDUSUFFD-UHFFFAOYSA-M C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 C[N+](C)(C)C;c[nH]c;[I-] IMPPAT3_PHYID008494 CID_442788 Homoferreirin homoferreirin CID_442788 CHEBI:5754 MolPort-039-142-054 COc1ccc(c(c1)OC)C1COc2c(C1=O)c(O)cc(c2)O COcccccc6)OC)))CCOccC6=O))cO)ccc6)O InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 LMLDNMHDNFCNCW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cC(=O)C;cO IMPPAT3_PHYID008495 CID_129649128 Hydroxylupeol hydroxylupeol CID_129649128 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)C(O)C[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@@H][C@@][C@]6C)CC%10)))C)CC[C@H][C@]6C)CO)C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22+,23-,24?,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-DQOYNZFCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID008496 CID_44257391 Ougenin ougenin|Ougenin|ougenin(5,2',4'-trihydroxy-7-methoxy-6-methyl-isoflavanone) CID_44257391 COc1cc2OCC(C(=O)c2c(c1C)O)c1ccc(cc1O)O COcccOCCC=O)c6cc%10C))O))))cccccc6O)))O InChI=1S/C17H16O6/c1-8-13(22-2)6-14-15(16(8)20)17(21)11(7-23-14)10-4-3-9(18)5-12(10)19/h3-6,11,18-20H,7H2,1-2H3 PGEJLQOKKPXIBE-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cC(=O)C;cO IMPPAT3_PHYID008497 CID_21592249 Paederosidic acid paederosidic acid CID_21592249 ZINC000095914172 SCHEMBL424808 MolPort-039-141-290 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)SC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)SC))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 ICTKKPLVSHVNDV-FCVLBCLDSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC(=CC)C;COC(=O)SC IMPPAT3_PHYID008498 CID_442771 Ferreirin ferreirin CID_442771 CHEBI:5018 COc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2)O COcccccc6)O))CCOccC6=O))cO)ccc6)O InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 CBEPNYOFLRIAGR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cO;cC(=O)C IMPPAT3_PHYID008499 CID_101643010 Neophellamuretin neophellamuretin CID_101643010 CC(=CCc1c(O)cc(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O)C CC=CCccO)cccc6O[C@H]cccccc6))O)))))[C@H]C6=O))O))))))O)))))))C InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1 IPWPEUJWMOPJDG-RBUKOAKNSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C;CO IMPPAT3_PHYID008500 CID_5281813 Wedelolactone wedelolactone|Wedelolactone CID_5281813 CHEMBL97453 CHEBI:10037 ZINC000006483512 0K6L725GNS SCHEMBL601220 MolPort-003-960-187 COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O COcccO)ccc6)oc=O)cc6occ5cccc6)O))O InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 XQDCKJKKMFWXGB-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;cO;coc;c=O IMPPAT3_PHYID008501 CID_191545 Desmodilactone desmodilactone CID_191545 CC(=O)N[C@H]1C(=O)O[C@@H]([C@@H]1C)C CC=O)N[C@H]C=O)O[C@@H][C@@H]5C))C InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5+,7+/m0/s1 ZPMSJPDTFABBSV-HBPOCXIASA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CC(=O)NC;COC(=O)C IMPPAT3_PHYID008502 CID_192463 (4S,5R,6R)-6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde desmodimine CID_192463 C[C@@H]1[C@@H](O)c2ccc(n2CC(=O)O[C@H]1C)C=O C[C@@H][C@@H]O)ccccn5CC=O)O[C@H]%11C))))))C=O InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3/t7-,8-,12+/m0/s1 BJGONNCLQGPBIC-YVZVNANGSA-N CC1CCCCC2CCCC2C1 OC1CN2CCCC2CCCO1 O=C1Cn2cccc2CCCO1 CO;cn(c)C;CC(=O)OC;cC=O IMPPAT3_PHYID008503 CID_129730785 Lupanone lupanone|Lupanone CID_129730785 CC(C1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)C(=O)CCC1(C)C)C)C CCCCC[C@]C5CCCC[C@@][C@]6C)CC%10)))C)CCC[C@]6C)C=O)CCC6C)C)))))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h19-23,25H,9-18H2,1-8H3/t20?,21?,22?,23?,25?,27-,28-,29-,30+/m1/s1 NLTVGCSJCAMTNB-HPEVILAGSA-N CC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 OC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 O=C1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 CC(=O)C IMPPAT3_PHYID008504 CID_89711 Arachidyl arachidate eicosanoic acid eicosyl ester|eicosanoic acid,eicosyl ester|Eicosanoic acid eicosyl ester CID_89711 ZINC000062239017 74971HLF1A CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 VJFBRZCPEBSUHG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008505 CID_802 Indole-3-acetic acid indole-3-acetic acid|indoleacetic acid|indole acetic acid|Indoleacetic acid|Indoleacetic acid CID_802 CHEMBL82411 CHEBI:16411 ZINC000000083860 6U1S09C61L SCHEMBL26344 MolPort-000-145-707 OC(=O)Cc1c[nH]c2c1cccc2 OC=O)Ccc[nH]cc5cccc6 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)O;c[nH]c IMPPAT3_PHYID008506 CID_13946332 N,N-dimethyltryptophan n,n-dimethyltryptophan CID_13946332 SCHEMBL3855614 CN([C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C CN[C@H]C=O)O))Ccc[nH]cc5cccc6)))))))))))C InChI=1S/C13H16N2O2/c1-15(2)12(13(16)17)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,7H2,1-2H3,(H,16,17)/t12-/m0/s1 SOSHNYKNINOSTB-LBPRGKRZSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN(C)C;CC(=O)O;c[nH]c IMPPAT3_PHYID008507 CID_289078 Methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate n,n-dimethyl tryptophan methyl ester|n,n-dimethyltryptophan methyl ester CID_289078 CHEMBL273276 SCHEMBL10867367 COC(=O)C(N(C)C)Cc1c[nH]c2c1cccc2 COC=O)CNC)C))Ccc[nH]cc5cccc6 InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 QFHMLRWKLHONAO-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 COC(C)=O;CN(C)C;c[nH]c IMPPAT3_PHYID008508 CID_21140335 N,N-Dimethyltryptophan methyl ester s-(+)-n,n-dimethyltryptophan methyl ester CID_21140335 ZINC000053059280 SCHEMBL10867375 COC(=O)[C@@H](N(C)C)Cc1c[nH]c2c1cccc2 COC=O)[C@@H]NC)C))Ccc[nH]cc5cccc6 InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 QFHMLRWKLHONAO-ZDUSSCGKSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 COC(C)=O;CN(C)C;c[nH]c IMPPAT3_PHYID008509 CID_10018499 8-Formyl-2,5,7-trihydroxy-6-methylflavanone desmal CID_10018499 SCHEMBL1527450 O=Cc1c2OC(O)(CC(=O)c2c(c(c1O)C)O)c1ccccc1 O=CccOCO)CC=O)c6ccc%10O))C))O)))))cccccc6 InChI=1S/C17H14O6/c1-9-14(20)11(8-18)16-13(15(9)21)12(19)7-17(22,23-16)10-5-3-2-4-6-10/h2-6,8,20-22H,7H2,1H3 PTQOJHUHQGPAFD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cC=O;cOC(c)(O)C;cC(=O)C;cO IMPPAT3_PHYID008510 CID_625031 (S)-5,7-Dihydroxy-6,8-dimethylflavanone desmethoxymatteucinol CID_625031 CHEBI:172517 SCHEMBL664144 Cc1c2OC(CC(=O)c2c(c(c1O)C)O)c1ccccc1 CccOCCC=O)c6ccc%10O))C))O)))))cccccc6 InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3 HAIHGFWQOPJMPV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID008511 CID_597204 2H-1-Benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl- lawinal|Lawinal CID_597204 SCHEMBL3543073 O=Cc1c(O)c(C)c2c(c1O)C(=O)CC(O2)c1ccccc1 O=CccO)cC)ccc6O))C=O)CCO6)cccccc6 InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3 OPZHOLABNKMTHG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cC=O;cO;cC(=O)C;cOC IMPPAT3_PHYID008512 CID_471719 Negletein negletein|Negletein CID_471719 CHEMBL296800 ZINC000000039288 SCHEMBL718970 MolPort-001-742-689 COc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 COcccoccc=O)c6cc%10O))O)))))cccccc6 InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 ZTHLHHDJRXJGRX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008513 CID_194004 Isounonal isounonal|Isounonal CID_194004 CHEMBL299227 ZINC000095610002 O=Cc1c(O)c(C)c(c2c1oc(cc2=O)c1ccccc1)O O=CccO)cC)ccc6occc6=O)))cccccc6))))))))))O InChI=1S/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3 TXZFBUWNWNHMCS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cC=O;cO;coc;c=O IMPPAT3_PHYID008514 CID_369598 Desmosflavone desmosflavone CID_369598 CHEMBL51162 CHEBI:137835 COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccccc1 COccC)coccc=O)c6cc%10C))O)))))cccccc6 InChI=1S/C18H16O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-9,20H,1-3H3 PQZXFPBMXPGZMO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID008515 CID_132077 Deutzicoside A deutzicoside a CID_132077 O[C@H]1[C@H](CO[C@H]([C@@H]1O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O O[C@H][C@H]CO[C@H][C@@H]6O))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O InChI=1S/C40H64O12/c1-35(2)14-15-40(34(47)48)21(16-35)20-8-9-25-37(5)12-11-27(36(3,4)24(37)10-13-38(25,6)39(20,7)17-26(40)42)52-33-31(46)29(44)23(19-50-33)51-32-30(45)28(43)22(41)18-49-32/h8,21-33,41-46H,9-19H2,1-7H3,(H,47,48)/t21-,22+,23+,24?,25-,26-,27+,28+,29+,30-,31-,32+,33+,37+,38-,39-,40-/m1/s1 DFBQUTBOVLBEHN-OOLIYSFKSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1 CO;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008516 CID_195846 Deutzicoside B deutzicoside b CID_195846 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C47H76O17/c1-21-30(51)32(53)34(55)38(60-21)64-37-36(63-39-35(56)33(54)31(52)25(19-48)61-39)24(49)20-59-40(37)62-29-12-13-44(6)26(43(29,4)5)11-14-45(7)27(44)10-9-22-23-17-42(2,3)15-16-47(23,41(57)58)28(50)18-46(22,45)8/h9,21,23-40,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25+,26?,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39+,40-,44-,45+,46+,47+/m0/s1 KIGBZBGUCRFANQ-IEBUKCNUSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@H](C)OC;CO[C@@H](OC)C;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008517 CID_5318562 Isoeugenitol isoeugenitol|isoeugenitol (2,8-dimethyl-5,7-dihydroxy-chromone)|2,8-dimethyl-5,7-dihydroxychromone(isoeugenitol)|2,8-dimethyl-5,7-dihydroxychromone(isoeugenitol)|Isoeugenitol CID_5318562 CHEMBL1371435 CHEBI:92103 ZINC000003472623 SCHEMBL18517012 Cc1cc(=O)c2c(o1)c(C)c(cc2O)O Cccc=O)cco6)cC)ccc6O)))O InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3 XSSGQRFNGHRFBC-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 c=O;cO;coc IMPPAT3_PHYID008518 CID_591722 Methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate CID_591722 CHEMBL507391 SCHEMBL9240556 COC(=O)c1c(C)c(C)c(c(c1O)C)O COC=O)ccC)cC)ccc6O))C))O InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3 DMSHNIHYQFQGGG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID008519 CID_78435 Methyl 2,4-dihydroxy-3,6-dimethylbenzoate methyl 2,4-dihydroxy-3,6-dimethylbenzoate|Methyl 2,4-dihydroxy-3,6-dimethylbenzoate|methyl 2,4-dihydroxy-3,6-dimethyl benzoate CID_78435 CHEMBL508287 CHEBI:144127 ZINC000000239015 12YH9T04QE SCHEMBL113732 MolPort-000-851-917 COC(=O)c1c(C)cc(c(c1O)C)O COC=O)ccC)cccc6O))C))O InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3 UUQHKWMIDYRWHH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID008520 CID_76658 Methyl 2,4-dihydroxy-6-methylbenzoate methyl 2,4-dihydroxy-6-methylbenzoate|methyl orsellinate|Methyl 2,4-dihydroxy-6-methylbenzoate|Methyl orsellinate CID_76658 CHEMBL454431 CHEBI:67898 ZINC000000391406 SCHEMBL370816 MolPort-001-740-010 COC(=O)c1c(C)cc(cc1O)O COC=O)ccC)cccc6O)))O InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 NCCWCZLEACWJIN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID008521 CID_100780 Nepodin dianellidin|musizin|nepodin|Musizin|Nepodin CID_100780 CHEMBL508681 CHEBI:7520 ZINC000000899620 XST9SRR6X4 SCHEMBL1673268 MolPort-000-165-356 CC(=O)c1c(C)cc2c(c1O)c(O)ccc2 CC=O)ccC)cccc6O))cO)ccc6 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 DMLHPCALHMPJHS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC(C)=O;cO IMPPAT3_PHYID008522 CID_10746955 Barbatoside a barbatoside a|barbatoside a CID_10746955 OC[C@H]1O[C@@H](Oc2c(O)cc(cc2OC)/C=C/COC(=O)CC(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cccc6OC))))/C=C/COC=O)CCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CC=O)O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H40O18/c1-28(8-17(32)33,46-27-24(40)22(38)20(36)16(11-30)44-27)9-18(34)42-5-3-4-12-6-13(31)25(14(7-12)41-2)45-26-23(39)21(37)19(35)15(10-29)43-26/h3-4,6-7,15-16,19-24,26-27,29-31,35-40H,5,8-11H2,1-2H3,(H,32,33)/b4-3+/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27+,28?/m1/s1 YDMRZBOHBKNSOH-ACZJONLASA-N CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1 OC(CCOC1CCCCO1)OCCCC1CCC(OC2CCCCO2)CC1 O=C(CCOC1CCCCO1)OCC=Cc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;cOC;c/C=C/C;COC(C)=O;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID008523 CID_637483 Barbatoside b Barbatoside B|barbatoside b CID_637483 OC[C@H]1O[C@@H](O[C@](CC(=O)O)(CC(=O)OC/C=C/c2cc(O)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)OC OC[C@H]O[C@@H]O[C@]CC=O)O)))CC=O)OC/C=C/cccO)ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))OC InChI=1S/C38H48O20/c1-38(15-26(42)43,58-37-35(32(49)30(47)25(18-40)55-37)56-27(44)11-8-19-6-9-21(51-2)10-7-19)16-28(45)53-12-4-5-20-13-22(41)34(23(14-20)52-3)57-36-33(50)31(48)29(46)24(17-39)54-36/h4-11,13-14,24-25,29-33,35-37,39-41,46-50H,12,15-18H2,1-3H3,(H,42,43)/b5-4+,11-8+/t24-,25-,29-,30-,31+,32+,33-,35-,36+,37+,38-/m1/s1 PQBVRHUINJXVQC-GPKNUKNTSA-N CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1CC(C)CCC1CCCCC1 OC(CCOC1OCCCC1OC(O)CCC1CCCCC1)OCCCC1CCC(OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)OC1CCCOC1OCCC(=O)OCC=Cc1ccc(OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;CC(=O)O;COC(C)=O;c/C=C/C;cO;cOC;cO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID008524 CID_5281158 Dianthalexin dianthalexin CID_5281158 CHEBI:4491 SCHEMBL17574394 Oc1ccc2c(c1)nc(oc2=O)c1ccccc1 Occcccc6)ncoc6=O)))cccccc6 InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H MPLDCQODSRHTBW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)NC2CCCCC21 O=c1oc(-c2ccccc2)nc2ccccc12 cO;coc;c=O;cnc IMPPAT3_PHYID008525 CID_10818979 Kaempferide triglycoside kaempferide-triglycoside CID_10818979 ZINC000255208616 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6))OC))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(49-11)48-10-18-22(40)26(44)31(54-33-28(46)25(43)21(39)17(9-35)51-33)34(52-18)53-30-23(41)19-15(37)7-13(36)8-16(19)50-29(30)12-3-5-14(47-2)6-4-12/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,31+,32+,33-,34-/m0/s1 DYZZIAIGKSRPMS-JYTSTOSVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID008526 CID_25079986 1(F)-alpha-D-galactosylraffinose lychnose CID_25079986 CHEBI:27603 ZINC000085511707 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 BNOGJEJAYILSFT-XNSRJBNMSA-N C1CCC(CCC2CCCC(CC3(CCC4CCCCC4)CCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3(COC4CCCCO4)CCCO3)O2)OC1 C1CCC(OCC2CCCC(OC3(COC4CCCCO4)CCCO3)O2)OC1 CO;CO[C@H](C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID008527 CID_440185 3F-alpha-D-Galactosylraffinose isolychnose CID_440185 CHEBI:1683 ZINC000085565503 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@]CO))O[C@@H][C@H][C@@H]5O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))CO))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 ZJTKROCMWYBRPX-DFMCVVGJSA-N C1CCC(CCC2CCCC(CC3CCCC3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3OCCC3OC3CCCCO3)O2)OC1 C1CCC(OCC2CCCC(OC3OCCC3OC3CCCCO3)O2)OC1 CO;CO[C@H](C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID008528 CID_44256672 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate 3,5-di-o-(beta-glucopyranosyl)-pelargonidin-6''-o-4,6'''-o-1-cyclic-malate CID_44256672 Oc1ccc(cc1)C1=C2O[C@@H]3O[C@H](COC(=O)CC(C(=O)OC[C@H]4OC(/[O+]=c/5\c(=C2)c(O1)cc(O)c5)[C@H](O)C([C@@H]4O)O)O)[C@H](C(C3O)O)O Occcccc6))C=CO[C@@H]O[C@H]COC=O)CCC=O)OC[C@H]OC/[O+]=c\c=C%20)cO%22)ccO)c\6)))))))[C@H]O)C[C@@H]6O))O)))))))))O))))))[C@H]CC6O))O))O InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15?,19-,20-,22-,23-,24?,25?,26-,27?,30?,31-/m1/s1 MDSZBCFPVUABGB-SVUMSXGASA-O CC1CCC(C)CCC2CCCC(C2)CC2CC3C(CCCC3CC2C2CCCCC2)CC2CCCC(CC1)C2 OC1CCC(O)OCC2CCCC(O2)OC2CC3C(CCCC3OC2C2CCCCC2)OC2CCCC(CO1)O2 O=C1CCC(=O)OCC2CCCC(O2)[O+]=c2cccc3c2=CC(=C(c2ccccc2)O3)OC2CCCC(CO1)O2 cO;cOC(c)=C(C)O[C@@H](C)OC;COC(=O)C;c=[O+]\C(C)OC;CO IMPPAT3_PHYID008529 CHEMSPIDER_10214088 Dianchinenoside A Dianchinenoside A OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)C=O)O)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H64O15/c1-36(2)13-14-41(35(52)56-33-31(49)29(47)28(46)22(17-42)54-33)20(15-36)19-7-8-23-37(3)11-10-26(55-32-30(48)27(45)21(43)18-53-32)40(6,34(50)51)24(37)9-12-38(23,4)39(19,5)16-25(41)44/h7,20-33,42-49H,8-18H2,1-6H3,(H,50,51)/t20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,37+,38+,39+,40-,41+/m0/s1 ARNBRPDSKOETGW-OXVRLLSYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O;CO[C@@H](OC)C IMPPAT3_PHYID008530 CID_133562223 Dianchinenoside B dianchinenoside b CID_133562223 OC[C@@H]1O[C@H](OC(=O)[C@]23CCC(C[C@@H]3C3=CCC4[C@]([C@]3(C[C@@H]2O)C)(C)CCC2[C@@]4(C)CC[C@H]([C@]2(C)C(=O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OC=O)[C@@]CCCC[C@@H]6C=CCC[C@][C@]6C[C@@H]%14O)))C))C)CCC[C@@]6C)CC[C@H][C@]6C)C=O)O)))O[C@H]OC[C@@H][C@H][C@@H]6O))O))O))))))))))))))))))))C)C)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C41H64O15/c1-36(2)13-14-41(35(52)56-33-31(49)29(47)28(46)22(17-42)54-33)20(15-36)19-7-8-23-37(3)11-10-26(55-32-30(48)27(45)21(43)18-53-32)40(6,34(50)51)24(37)9-12-38(23,4)39(19,5)16-25(41)44/h7,20-33,42-49H,8-18H2,1-6H3,(H,50,51)/t20-,21+,22+,23?,24?,25+,26-,27-,28+,29-,30+,31+,32-,33-,37+,38+,39+,40-,41+/m1/s1 ARNBRPDSKOETGW-ZXLHCUQZSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@H](OC(C)=O)C;CC=C(C)C;CC(=O)O;CO[C@H](OC)C IMPPAT3_PHYID008531 CID_25202838 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate 2’’-o-glycosylisovitexin|isovitexin-2''-o-glucoside CID_25202838 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1[O-])c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6[O-]))c=O)cco6)cccccc6))O InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 RQTTXGQDIROLTQ-FASGCTRLSA-M CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;coc;COC;CO[C@@H](C)OC;cO;c[O-];c=O IMPPAT3_PHYID008532 CID_101588305 Unii-72U0C7paav cancentrine CID_101588305 ZINC000085881344 72U0C7PAAV COc1ccc2c3c1Oc1c(O)c(OC)ccc1C1=C3N(CC2)[C@@]2(C1=O)C[C@H]1[C@]34[C@@H]2Oc2c4c(C[C@@H]1N(CC3)C)ccc2OC COcccccc6OccO)cOC))ccc6C=C%11NCC%15))[C@@]C5=O))C[C@H][C@@][C@@H]5Occ5cC[C@@H]9NCC%11))C))))ccc6OC InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36-/m1/s1 XWPPHGONALRWBY-IQXPYEGDSA-N CC1C2C3CCCCC3CC3CCCC4CCC(C2C43)C12CC1C3CCCC14C1C(CCCC1CC24)C3 OC1C2C3CCCCC3OC3CCCC4CCN(C2C43)C12CC1C3CC4CCCC5OC2C1(CCN3)C45 O=C1C2=C3c4c(cccc4Oc4ccccc42)CCN3C12CC1C3Cc4cccc5c4C1(CCN3)C2O5 cOC;CN(C)C;cOc;cO;cC1=C(c)N(C)CC1=O IMPPAT3_PHYID008533 CID_11208839 (+)-Isofebrifugine febrifugine CID_11208839 CHEMBL3348937 ZINC000001571579 MolPort-039-338-781 O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@@H]1O O=CCncnccc6=O))cccc6))))))))))C[C@@H]NCCC[C@@H]6O InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1 FWVHWDSCPKXMDB-GJZGRUSLSA-N CC(CC1CCCCC1)CC1CCC2CCCCC2C1C OC(CC1CCCCN1)CN1CNC2CCCCC2C1O O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O CC(C)=O;cn(C)c;cnc;c=O;CNC;CO IMPPAT3_PHYID008534 CID_9851693 Isofebrifugine isofebrifugine CID_9851693 CHEMBL105789 CHEBI:6008 SCHEMBL12033795 MolPort-008-155-863 O=c1n(cnc2c1cccc2)CC1(O)C[C@H]2[C@@H](O1)CCCN2 O=cncncc6cccc6))))))))CCO)C[C@H][C@@H]O5)CCCN6 InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1 YLYLCQRQSRDSQR-ADTLFGHVSA-N CC1C(CC2CC3CCCCC3C2)CCC2CCCCC21 OC1C2CCCCC2NCN1CC1CC2NCCCC2O1 O=c1c2ccccc2ncn1CC1CC2NCCCC2O1 c=O;cn(C)c;cnc;CC(O)(C)OC;CNC IMPPAT3_PHYID008535 CID_63224 Febrifugine beta-dichroine CID_63224 CHEMBL479432 CHEBI:4994 ZINC000001571580 SCHEMBL142773 O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O O=CCncnccc6=O))cccc6))))))))))C[C@@H]NCCC[C@H]6O InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1 FWVHWDSCPKXMDB-LSDHHAIUSA-N CC(CC1CCCCC1)CC1CCC2CCCCC2C1C OC(CC1CCCCN1)CN1CNC2CCCCC2C1O O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O CC(C)=O;cn(C)c;cnc;c=O;CNC;CO IMPPAT3_PHYID008536 CID_115723 3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one gamma-dichroine CID_115723 SCHEMBL2349776 MolPort-027-835-869 O=C(Cn1cnc2c(c1=O)cccc2)CC1NCCCC1O O=CCncnccc6=O))cccc6))))))))))CCNCCCC6O InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2 FWVHWDSCPKXMDB-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCC2CCCCC2C1C OC(CC1CCCCN1)CN1CNC2CCCCC2C1O O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O CC(C)=O;cn(C)c;cnc;c=O;CNC;CO IMPPAT3_PHYID008537 CID_123775 Changrolin changrolin CID_123775 CHEMBL26791 XCP7AVW14B SCHEMBL6375754 Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)Nc1ncnc2c1cccc2 OccCNCCCC5))))))cccc6CNCCCC5))))))))Ncncncc6cccc6 InChI=1S/C24H29N5O/c30-23-18(15-28-9-3-4-10-28)13-20(14-19(23)16-29-11-5-6-12-29)27-24-21-7-1-2-8-22(21)25-17-26-24/h1-2,7-8,13-14,17,30H,3-6,9-12,15-16H2,(H,25,26,27) ADFVBEOHHMMWBZ-UHFFFAOYSA-N C1CCC(CC2CC(CC3CCCC3)CC(CC3CCCC4CCCCC43)C2)C1 C1CCC2C(C1)NCNC2NC1CC(CN2CCCC2)CC(CN2CCCC2)C1 c1ccc2c(Nc3cc(CN4CCCC4)cc(CN4CCCC4)c3)ncnc2c1 cO;CN(C)C;cNc;cnc IMPPAT3_PHYID008538 CID_6474309 4,5-Di-O-caffeoylquinic acid 4,5-dicaffeoylquinic acid|4,5-di-o-caffeoylquinic acid CID_6474309 CHEMBL177126 CHEBI:141136 ZINC000013556374 E57A0DKE0B SCHEMBL18317176 MolPort-001-740-223 O=C(O[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@H][C@H]O)C[C@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O)))))))/C=C/cccccc6)O))O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 UFCLZKMFXSILNL-RVXRWRFUSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 c/C=C/C(=O)OC;CO;cO;CC(=O)O IMPPAT3_PHYID008539 CID_101665849 11beta,13-Dihydrourospermal A 11beta,13-dihydrourospermal a CID_101665849 OC/C/1=C/[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C\CC1)/C=O)O)C OC/C=C/[C@H]OC=O)[C@H][C@@H]5[C@H]C/C=C\CC\%13)))/C=O))))O)))C InChI=1S/C15H20O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,9,12-14,17-18H,2,4-5,8H2,1H3/b10-3+,11-6+/t9-,12-,13+,14+/m0/s1 HOSMFPQDFZLVEZ-ODVDRCMSSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 CO;C/C(=C/C)C;COC(=O)C;C/C=C(/C=O)C IMPPAT3_PHYID008540 CID_14287067 Urospermal A urospermal a|Urospermal A CID_14287067 ZINC000100062446 MolPort-001-742-458 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C=O)O OC/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C\CC\%13)))/C=O))))O InChI=1S/C15H18O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,12-14,17-18H,1-2,4-5,8H2/b10-3+,11-6-/t12-,13+,14+/m0/s1 CVISOHZWXIVDFN-SLQKEEQISA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(/C=O)C IMPPAT3_PHYID008541 CID_71598119 [(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate urospermal a-15-o-acetate|Urospermal A-15-O-acetate CID_71598119 O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/COC(=O)C O=C/C=C/CC/C=C/[C@@H][C@@H][C@@H]C\%10)O))C=C)C=O)O5))))))/COC=O)C InChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4+,13-7-/t14-,15-,16-/m1/s1 JUPBOGOLFJPVQW-LYSUYQRBSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C=C(/C=O)C;C/C(C)=C/C;CO;C=C1CCOC1=O;COC(C)=O IMPPAT3_PHYID008542 CID_161243 Chelirubine chelirubine CID_161243 CHEBI:17031 ZINC000001530392 SCHEMBL891378 COc1cc2OCOc2c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1 COcccOCOc5cc9cccccc6[n+]c%10)C)))cccc6)OCO5 InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 RNSBFHHWMMKJAM-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 cOC;c1cOCO1;c[n+](C)c IMPPAT3_PHYID008543 CID_443716 Hydroxysanguinarine oxysanguinarine|Oxysanguinarine CID_443716 CHEBI:31679 ZINC000000900926 MolPort-046-153-795 Cn1c(=O)c2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 Cnc=O)ccOCOc5ccc9cc%13cccOCOc5cc9cc%13 InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 UFHGABBBZRPRJV-UHFFFAOYSA-N CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12 OC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12 O=c1[nH]c2c3cc4c(cc3ccc2c2ccc3c(c12)OCO3)OCO4 cn(C)c;c=O;c1cOCO1 IMPPAT3_PHYID008544 CID_442913 Isodictamnine isodictamnine|Isodictamnine CID_442913 CHEMBL509839 CHEBI:6001 ZINC000000900208 MolPort-044-726-708 Cn1c2ccccc2c(=O)c2c1occ2 Cncccccc6c=O)cc%10occ5 InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3 FUVCJKNEOUWLPI-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2OCCC21 O=c1c2ccccc2[nH]c2occc12 cn(C)c;coc;c=O IMPPAT3_PHYID008545 CID_3083609 Furo(2,3-b)quinolin-4(9H)-one, 6,8-dimethoxy-9-methyl- isomaculosidine|Isomaculosidine CID_3083609 ZINC000015222544 MolPort-044-726-710 COc1cc(OC)cc2c1n(C)c1c(c2=O)cco1 COcccOC))ccc6nC)ccc6=O))cco5 InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3 FXHBKLQQNAGNJN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2OCCC21 O=c1c2ccccc2[nH]c2occc12 cOC;cn(C)c;c=O;coc IMPPAT3_PHYID008546 CID_12305721 Preskimmianine preskimmianine|Preskimmianine CID_12305721 CHEMBL487794 ZINC000014679257 MolPort-005-945-567 COc1c(CC=C(C)C)c(=O)[nH]c2c1ccc(c2OC)OC COccCC=CC)C))))c=O)[nH]cc6cccc6OC)))OC InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19) OAEZQCLAAGSHHA-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cOC;CC=C(C)C;c=O;c[nH]c IMPPAT3_PHYID008547 CID_14414499 2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one kaempferol-3,5,7-trimethyl ether CID_14414499 CHEMBL166029 ZINC000014511256 SCHEMBL15635199 COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(cc1)O COcccOC))ccc6)occc6=O))OC)))cccccc6))O InChI=1S/C18H16O6/c1-21-12-8-13(22-2)15-14(9-12)24-17(18(23-3)16(15)20)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3 NGOJYRXQNKPQOD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008548 CID_164950 Robustine 8-hydroxydictamine|robustine|8-hydroxydictamnine|8-hydroxydictamnine CID_164950 CHEMBL402862 CHEBI:8883 ZINC000000518097 MolPort-002-535-460 COc1c2cccc(c2nc2c1cco2)O COccccccc6ncc%10cco5)))))))O InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 VGVNNMLKTSWBAR-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cOC;cO;cnc;coc IMPPAT3_PHYID008549 CID_11564 1,3-Dimethylcyclohexane 1,3-dimethylcyclohexane CID_11564 CHEMBL1952259 SCHEMBL132918 MolPort-003-910-912 CC1CCCC(C1)C CCCCCCC6)C InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3 SGVUHPSBDNVHKL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID008550 CID_42263 2-Heptadecanol 2-heptadecanol CID_42263 SCHEMBL380053 CCCCCCCCCCCCCCCC(O)C CCCCCCCCCCCCCCCCO)C InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h17-18H,3-16H2,1-2H3 ZNYQHFLBAPNPRC-UHFFFAOYSA-N CO IMPPAT3_PHYID008551 CID_85779 2-Hexadecanol 2-hexadecanol|2-Hexadecanol CID_85779 CHEMBL446956 SCHEMBL259176 CCCCCCCCCCCCCCC(O)C CCCCCCCCCCCCCCCO)C InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3 FVDRFBGMOWJEOR-UHFFFAOYSA-N CO IMPPAT3_PHYID008552 CID_776150 6-Methoxy-9-methylfuro[2,3-b]quinolin-4-one isopteleine CID_776150 ZINC000000265512 MolPort-002-510-872 COc1ccc2c(c1)c(=O)c1c(n2C)occ1 COcccccc6)c=O)ccn6C))occ5 InChI=1S/C13H11NO3/c1-14-11-4-3-8(16-2)7-10(11)12(15)9-5-6-17-13(9)14/h3-7H,1-2H3 XKTZVOMYVJKQTH-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2OCCC21 O=c1c2ccccc2[nH]c2occc12 cOC;cn(C)c;c=O;coc IMPPAT3_PHYID008553 CID_11472044 Aurentiacin aurentiacin|2'-hydroxy-4',6'-dimethoxy-3'-methylchalcone CID_11472044 ZINC000014814704 COc1cc(OC)c(c(c1C(=O)/C=C/c1ccccc1)O)C COcccOC))ccc6C=O)/C=C/cccccc6))))))))))O))C InChI=1S/C18H18O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-11,20H,1-3H3/b10-9+ KHJPPYCLBALJRR-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID008554 CID_10379136 Aurentiacin A aurentiacin a CID_10379136 ZINC000014814698 SCHEMBL15598378 COc1c(C(=O)/C=C/c2ccccc2)c(O)cc(c1C)O COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O InChI=1S/C17H16O4/c1-11-14(19)10-15(20)16(17(11)21-2)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ PVTAUQXAGOXGNJ-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID008555 CID_443467 ent-7alpha-Hydroxykaur-16-en-19-oic acid didymooblongin CID_443467 CHEBI:15419 ZINC000004102258 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]C[C@@H]%10O)))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1 KMLXVEXJZSTMBV-YDIYEOSVSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID008556 CID_20489 5,8-Dihydroxy-7-methoxyflavone isowogonin|pediflavone|Pediflavone CID_20489 CHEMBL2272376 COc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1 COcccO)ccc6O))occc6=O)))cccccc6 InChI=1S/C16H12O5/c1-20-13-8-11(18)14-10(17)7-12(21-16(14)15(13)19)9-5-3-2-4-6-9/h2-8,18-19H,1H3 CGTZOVPQCMHAIE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008557 CID_21679830 Didymocarpin A didymocarpin a|didymocarpin-a CID_21679830 COc1c(O)c2OC(CC(=O)c2c(c1OC)O)c1ccccc1 COccO)cOCCC=O)c6cc%10OC)))O)))))cccccc6 InChI=1S/C17H16O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-7,11,19-20H,8H2,1-2H3 KZDDYSMOBDHKFT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID008558 CID_21679828 Isodidymocarpin isodidymocarpin|Isodidymocarpin|isodidymocarpin(2',4'-dihydroxy-3',5',6'-trimethoxychalcone) CID_21679828 CHEMBL505666 ZINC000014640457 COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC)O)OC COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC)))O))OC InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)15(21)18(16)24-3/h4-10,20-21H,1-3H3/b10-9+ VVRYLGPIHBOLAX-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID008559 CID_6254251 Pashanone pashanone|Pashanone CID_6254251 ZINC000004252560 MolPort-000-165-367 COc1cc(O)c(c(c1OC)O)C(=O)/C=C/c1ccccc1 COcccO)ccc6OC)))O))C=O)/C=C/cccccc6 InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+ KVDNSLPRNTZIKF-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID008560 CID_5925916 Pedicellin pedicellin|Pedicellin CID_5925916 CHEMBL1998453 SCHEMBL1201269 COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(c(c1OC)OC)OC COccC=O)/C=C/cccccc6)))))))))cOC))ccc6OC)))OC)))OC InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3/b12-11+ BHTMJPHRPUKDBL-VAWYXSNFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O IMPPAT3_PHYID008561 CID_5385399 Pedicinin pedicinin|Pedicinin CID_5385399 SCHEMBL6866859 COC1=C(O)C(=O)C(=C(C1=O)O)C(=O)/C=C/c1ccccc1 COC=CO)C=O)C=CC6=O))O))C=O)/C=C/cccccc6 InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+ HYSJQRYYQGEYMY-BQYQJAHWSA-N CC1CCC(C)C(C(C)CCC2CCCCC2)C1 OC1CCC(O)C(C(O)CCC2CCCCC2)C1 O=C1C=CC(=O)C(C(=O)C=Cc2ccccc2)=C1 c/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(O)C1=O IMPPAT3_PHYID008562 CID_6442392 Kanakugiol Methylpedicin|methyl pedicin CID_6442392 ZINC000005998576 SCHEMBL6845894 MolPort-019-937-280 COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC)OC)OC COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC)))OC)))OC InChI=1S/C19H20O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-11,21H,1-4H3/b11-10+ LETBAZLAGJPEIM-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID008563 CID_5901370 Pedicin pedicin CID_5901370 CHEMBL481972 ZINC000014640460 MolPort-016-638-389 COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1O)OC)OC COccC=O)/C=C/cccccc6)))))))))cO)ccc6O))OC)))OC InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+ PPRMAMORBLMPSR-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID008564 CID_102004576 (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one isopedicin CID_102004576 ZINC000014728481 MolPort-039-338-316 COc1c2O[C@@H](CC(=O)c2c(c(c1OC)O)OC)c1ccccc1 COccO[C@@H]CC=O)c6ccc%10OC)))O))OC))))))cccccc6 InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3/t12-/m0/s1 CSVYPJWNGKLMJM-LBPRGKRZSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID008565 CID_99646 2',3',4',5',6'-Pentamethoxychalcone 2,3,4,5,6-pentamethoxychalcone CID_99646 COc1c(C(=O)C=Cc2ccccc2)c(OC)c(c(c1OC)OC)OC COccC=O)C=Ccccccc6)))))))))cOC))ccc6OC)))OC)))OC InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3 BHTMJPHRPUKDBL-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cC=CC(c)=O IMPPAT3_PHYID008566 CID_2724385 Digoxin digoxin CID_2724385 CHEMBL1751 CHEBI:4551 ZINC000242548690 73K4184T59 SCHEMBL20506 MolPort-002-536-760 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 LTMHDMANZUZIPE-PUGKRICDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;C[C@H](OC)OC IMPPAT3_PHYID008567 CID_12305991 3-Epidigitoxigenin 3-epidigitoxigenin CID_12305991 CHEMBL3250509 ZINC000006183976 SCHEMBL9275490 O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17-,18+,19-,21+,22-,23+/m1/s1 XZTUSOXSLKTKJQ-CTZIAKJASA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID008568 CID_5284512 Acetyldigitoxin acetyldigitoxin CID_5284512 CHEMBL3545057 CHEBI:53773 ZINC000096006012 0ZV4Q4L2FU SCHEMBL309649 MolPort-006-112-927 CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C CC=O)O[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))))))))))))O[C@@H][C@H]6O))C InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1 HPMZBILYSWLILX-UMDUKNJSSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC(=O)OC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID008569 CID_46173821 Acetylgitaloxin acetylgitaloxins|acetylgitaloxin CID_46173821 ZINC000255220419 O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC(=O)C)[C@@H]([C@H](O1)C)O)O O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]OC=O)C)))[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C44H66O16/c1-21-39(50)32(57-24(4)46)17-37(54-21)60-41-23(3)56-36(16-31(41)48)59-40-22(2)55-35(15-30(40)47)58-27-9-11-42(5)26(14-27)7-8-29-28(42)10-12-43(6)38(25-13-34(49)52-19-25)33(53-20-45)18-44(29,43)51/h13,20-23,26-33,35-41,47-48,50-51H,7-12,14-19H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+/m1/s1 IWYJZMJWGNUJBE-NUOBOPNQSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 COC=O;CC1=CC(=O)OC1;C[C@H](OC)OC;CO;CC(=O)OC IMPPAT3_PHYID008570 CID_118705172 3-((2,6-Dideoxy-3beta-O-methyl-lyxo-hexopyranosyl)oxy)-12alpha,20-epoxy-2beta-hydroxy-14beta,17alpha-pregn-5-ene-11,15-dione digifolein CID_118705172 CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C([C@]3(C[C@@H]2O)C)C(=O)[C@H]2C3([C@@H]4C(=O)CC3[C@H](O2)C)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@@H]CC=CC[C@@H]C[C@]6C[C@@H]%10O)))C))C=O)[C@H]C[C@@H]6C=O)CC5[C@H]O8)C))))))C))))))))))))O[C@@H][C@@H]6O))C InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13-,15+,16?,18+,19-,20-,21+,22+,23?,24+,26+,27+,28?/m1/s1 QEFALKLEMZRSQY-ZNBLYXSBSA-N CC1CC2CCC3C(C)C4C5CCC(CC6CCCCC6)CC5CCC4C1C23 OC1CC2COC3C(O)C4C5CCC(OC6CCCCO6)CC5CCC4C1C23 O=C1C2OCC3CC(=O)C(C4CC=C5CC(OC6CCCCO6)CCC5C14)C32 COC;CO;C[C@H](OC)OC;CC=C(C)C;CC(=O)C IMPPAT3_PHYID008571 CID_441856 Digitalin digitalin CID_441856 CHEMBL505674 CHEBI:28143 ZINC000087493163 Q15ECE254B SCHEMBL310824 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 CKNOLMVLQUPVMU-YMMLYESFSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008572 CID_160475 Digitolutein 1-methoxy-2-hydroxy-3-methyl-anthraquinone|digitolutein CID_160475 ZINC000006070310 SCHEMBL6361693 MolPort-019-998-484 COc1c2C(=O)c3ccccc3C(=O)c2cc(c1O)C COccC=O)cccccc6C=O)c%10ccc%14O))C InChI=1S/C16H12O4/c1-8-7-11-12(16(20-2)13(8)17)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 WCRMDMYSQWZTSF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID008573 CID_15558776 Glucodigitoxigenin digitoxigenin-beta-d-glucoside CID_15558776 ZINC000067911597 656SOD88C2 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1 CMHWMOGWFZWDMR-FVGBAMMESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008574 CID_441207 Digitoxin digitoxin|digitoxin,ban,inn,usan CID_441207 CHEMBL254219 CHEBI:28544 ZINC000095862733 E90NZP2L9U SCHEMBL20940 MolPort-001-742-606 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-XUDUSOBPSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID008575 CID_102093783 Digoxoside digoxoside CID_102093783 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))))))))))))))))))))))))))))O InChI=1S/C47H74O17/c1-21-41(54)31(48)16-38(57-21)62-43-23(3)59-40(18-33(43)50)64-44-24(4)60-39(19-34(44)51)63-42-22(2)58-37(17-32(42)49)61-27-9-11-45(5)26(14-27)7-8-29-30(45)15-35(52)46(6)28(10-12-47(29,46)55)25-13-36(53)56-20-25/h13,21-24,26-35,37-44,48-52,54-55H,7-12,14-20H2,1-6H3/t21-,22-,23-,24-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+/m1/s1 RDWJFVWFSYHOTB-YQIAHCFOSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;C[C@H](OC)OC IMPPAT3_PHYID008576 CID_91540 Gitoxin gitoxin|Gitoxin CID_91540 CHEMBL109317 CHEBI:28503 ZINC000238809171 VOR2TD6SO4 SCHEMBL309847 O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H][C@@H]O)C[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 LKRDZKPBAOKJBT-CNPIRKNPSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;C[C@H](OC)OC IMPPAT3_PHYID008577 CID_164965 Glucodigifucoside glucodigifucoside CID_164965 OC[C@H]1O[C@@H](OC2[C@H](C)OC([C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]C)OC[C@H][C@@H]6O))O))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29-,30?,31?,32-,33-,34+,35-/m0/s1 OQZGLOBKVNEEPK-HYYJYYHTSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@@H](C)OC;COC(C)OC IMPPAT3_PHYID008578 CID_10819737 Lanatoside A Lanatoside a|Lanatoside A|lanatoside a|lanatoside a|lanatoside a CID_10819737 CHEMBL3391717 ZINC000252695326 H4BU39831E OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27-,28+,29-,30+,31-,32+,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 YFGQJKBUXPKSAW-YSTAXILLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC(=O)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008579 CID_72604 Lanatoside B lanatoside b|lanatoside b|lanatoside b|digilanide b CID_72604 ZINC000252695290 3822U6I4Z0 MolPort-002-536-715 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 XVAPNQFQPDAROQ-CAPSWCROSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC(=O)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008580 CID_656630 lanatoside C lanatoside c|lanatoside c|lanatoside c CID_656630 CHEMBL506569 ZINC000253387889 5RR3JFZ771 SCHEMBL44110 MolPort-006-122-272 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 JAYAGJDXJIDEKI-PTGWOZRBSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC(=O)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008581 CID_76972805 Unii-JB87J72236 lanatoside d|Lanatoside D|lanatoside d CID_76972805 JB87J72236 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 CMJNCFRBMBTRSY-WRBNHJDJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC(=O)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008582 CID_15560068 Lanatoside E lanatoside e|Lanatoside E CID_15560068 IA1T4AD43K O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC(=O)C)[C@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]OC=O)C)))[C@H][C@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))))O InChI=1S/C50H76O21/c1-22-44(69-38-16-32(55)45(23(2)64-38)70-39-17-33(66-25(4)53)46(24(3)65-39)71-47-43(59)42(58)41(57)35(19-51)68-47)31(54)15-37(63-22)67-28-9-11-48(5)27(14-28)7-8-30-29(48)10-12-49(6)40(26-13-36(56)61-20-26)34(62-21-52)18-50(30,49)60/h13,21-24,27-35,37-47,51,54-55,57-60H,7-12,14-20H2,1-6H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50+/m1/s1 YMKWEJBJAVBYHU-YDHKNIOISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 COC=O;CC1=CC(=O)OC1;C[C@H](OC)OC;CO;CC(=O)OC;CO[C@@H](C)OC IMPPAT3_PHYID008583 CID_76960910 Verodoxin verodoxin CID_76960910 ZINC000008214390 MRI4T5X655 O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)OC)O)O O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))OC)))O))))))))))))))))))O InChI=1S/C31H46O10/c1-16-25(34)27(37-4)26(35)28(40-16)41-19-7-9-29(2)18(12-19)5-6-21-20(29)8-10-30(3)24(17-11-23(33)38-14-17)22(39-15-32)13-31(21,30)36/h11,15-16,18-22,24-28,34-36H,5-10,12-14H2,1-4H3/t16-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1 XKWTVJAWBRFKLO-KZVRXWHRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC=O;CO;COC;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID008584 CID_5469524 Desmethoxycentaureidin desmethoxycentaureidin CID_5469524 CHEMBL74838 ZINC000006484605 SCHEMBL8069022 MolPort-035-705-974 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O COcccccc6O)))ccc=O)cco6)cccc6O))OC)))O InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 VCWFILUULGOFCD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID008585 CID_5318083 Homoplantaginin hispidulin 7-glucoside|hispidulin-7-glucoside|homoplantaginin CID_5318083 CHEMBL480657 ZINC000031155527 396COT90TD MolPort-001-740-342 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1 GCLAFEGUXXHIFT-IWLDQSELSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID008586 CID_11179379 Jaceoside jaceoside|Jaceoside|jaceoside (4',5-dihydroxy-3',6-dimethyoxyflavone-7-o-β-d-glucopyranoside) CID_11179379 CHEMBL515459 ZINC000038336437 MolPort-028-610-197 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)OC)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-14(33-12)7-15(22(32-2)19(17)28)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 YFZSQPRYLBGYKE-FZFRBNDOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID008587 CID_120742 Nepitrin nepitrin CID_120742 CHEMBL517682 ZINC000031391961 S9ZMJ20NUO MolPort-020-006-021 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 DMXHXBGUNHLMQO-IWLDQSELSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID008588 CID_181943 Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside digoxigenin-3-o-beta-d-digitoxosido-beta-d-glucomethyloside|digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside CID_181943 O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1OC(C)C(C(C1O)O)O)O O=COCC=C5)CCCCC5C)CO)CCC6CCCC6C)CCCC6)OCCCO)CCO6)C))OCOCC)CCC6O))O))O)))))))))))))))))))))))O InChI=1S/C35H54O12/c1-16-28(39)29(40)30(41)32(45-16)47-31-17(2)44-27(14-24(31)36)46-20-7-9-33(3)19(12-20)5-6-22-23(33)13-25(37)34(4)21(8-10-35(22,34)42)18-11-26(38)43-15-18/h11,16-17,19-25,27-32,36-37,39-42H,5-10,12-15H2,1-4H3 FSKRCOPPXZHDSV-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC(C)OC;CO IMPPAT3_PHYID008589 CID_3534338 1-Methoxy-2-methylanthracene-9,10-dione 1-methoxy-2-methyl-anthraquinone|1-methoxy-2-methylanthraquinone|1-methoxy-2-methylanthraquinone CID_3534338 CHEMBL41178 ZINC000005343165 SCHEMBL3419749 COc1c(C)ccc2c1C(=O)c1c(C2=O)cccc1 COccC)cccc6C=O)ccC6=O))cccc6 InChI=1S/C16H12O3/c1-9-7-8-12-13(16(9)19-2)15(18)11-6-4-3-5-10(11)14(12)17/h3-8H,1-2H3 MZFYROVNJMBHPG-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c IMPPAT3_PHYID008590 CID_11765960 alpha-Acetyldigoxin acetyldigoxin|acetyldigoxin|alpha-acetyldigoxin CID_11765960 CHEMBL2074725 ZINC000245253865 Q28IFH7A50 SCHEMBL4436090 CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C CC=O)O[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))))))))))))O[C@@H][C@H]6O))C InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 HWKJSYYYURVNQU-DXJNJSHLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC(=O)OC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID008591 CID_10373263 16-Acetylgitoxin 16-acetylgitoxin|acetylgitoxins CID_10373263 CHEBI:71020 ZINC000263614565 B0P0OCH2K3 CC(=O)O[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O CC=O)O[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1 NEBPBFLVSYFRQE-FVNRWCPUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC(=O)OC;CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID008592 CID_11174076 Scutellarein 4'-methyl ether 4-methyl-scutellarein CID_11174076 CHEMBL3741397 ZINC000014813963 SCHEMBL6242511 MolPort-019-936-735 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O COcccccc6))ccc=O)cco6)cccc6O))O))O InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3 XVMMEYCPXZYLAI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID008593 CID_28620 Deslanoside desacetyllanatoside-c CID_28620 CHEMBL1614 CHEBI:31468 ZINC000253668332 YGY317RK75 SCHEMBL125311 MolPort-006-122-280 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 OBATZBGFDSVCJD-LALPQLPRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008594 CID_164982 9,10-Anthracenedione, 1-hydroxy-3-methyl- 1-hydroxy-3-methylanthraquinone|pachybasin|Pachybasin CID_164982 CHEMBL2229888 ZINC000005277130 SCHEMBL7624909 MolPort-001-833-486 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1 CcccO)ccc6)C=O)ccC6=O))cccc6 InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 AFHWNNJNTNLCQF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID008595 CID_99300 1,4-Dihydroxy-2-methylanthraquinone 1,4-dihydroxy-2-methylanthraquinone|1,4-dihydroxytectoquinone|1,4-dihydroxy-2-methyl anthraquinone|1,4-dihydroxy-2-methyl-anthraquinone CID_99300 CHEBI:28677 ZINC000004098664 V02O0Q7MPT SCHEMBL595078 Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O OccC)cccc6C=O)cccccc6C%10=O)))))))))))O InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3 JXHLSZPLSSDYCF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID008596 CID_158226 beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester 7-o-beta-d-glucuronoside,me ester-3,4,5,7-tetrahydroxy-6-methoxyflavone CID_158226 ZINC000140412359 COC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O COC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H22O13/c1-32-20-14(35-23-19(30)17(28)18(29)21(36-23)22(31)33-2)7-13-15(16(20)27)11(26)6-12(34-13)8-3-4-9(24)10(25)5-8/h3-7,17-19,21,23-25,27-30H,1-2H3/t17-,18-,19+,21-,23+/m0/s1 VSXQXYNBFPOEGX-VLXBDIDVSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 COC(C)=O;CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID008597 CID_108057 [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate beta-acetyldigoxin CID_108057 CC(=O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C CC=O)OCCO)CCOC6C)))OCCO)CCOC6C)))OCCO)CCOC6C)))OCCCCCC6)CCCC6CCO)CC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3 NREAGDHHMSOWKZ-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 COC(C)=O;CO;COC(OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID008598 CID_20054897 Digalogenin digalogenin CID_20054897 ZINC000137444821 YPX2I5J00S SCHEMBL4295547 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1 DTLPXUYYRJZGLM-VCUHZSQTSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID008599 CID_15558753 Diginatigenin diginatigenin CID_15558753 CHEBI:38095 ZINC000034582192 BL7J6ZZ392 SCHEMBL1516755 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1 DICIZKAHXOVVHI-BOYBCVSISA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID008600 CID_441855 Diginatin diginatin CID_441855 CHEBI:27614 ZINC000255191429 41E2842504 O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H][C@@H]O)C[C@][C@]5C)[C@H]O)C[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 AASCKLXRKILUGL-KDVLELMDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;C[C@H](OC)OC IMPPAT3_PHYID008601 CID_441886 Digitogenin digitogenin CID_441886 CHEBI:28431 ZINC000008234222 0KY44Q8S8O SCHEMBL1746877 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1 COVOPPXLDJVUSC-JPYPKGSXSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID008602 CID_21673239 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one gitorin CID_21673239 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H44O10/c1-27-7-5-16(38-26-25(35)24(34)23(33)20(12-30)39-26)10-15(27)3-4-18-17(27)6-8-28(2)22(14-9-21(32)37-13-14)19(31)11-29(18,28)36/h9,15-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t15-,16+,17+,18-,19+,20-,22+,23-,24+,25-,26-,27+,28-,29+/m1/s1 IUJWXPVDZQGUQU-VAEILQMJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008603 CID_3083927 (3beta,5beta,16beta)-3-((6-Deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-formate glucoverodoxin|Glucoverodoxin CID_3083927 ZINC000255269305 O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))O InChI=1S/C37H56O15/c1-17-31(52-33-29(43)28(42)27(41)24(14-38)51-33)32(46-4)30(44)34(49-17)50-20-7-9-35(2)19(12-20)5-6-22-21(35)8-10-36(3)26(18-11-25(40)47-15-18)23(48-16-39)13-37(22,36)45/h11,16-17,19-24,26-34,38,41-45H,5-10,12-15H2,1-4H3/t17-,19-,20+,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+,36-,37+/m1/s1 SVNMSAUVRSRHGA-UUXWYOJBSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC=O;CC1=CC(=O)OC1;CO[C@@H](C)OC;CO;COC IMPPAT3_PHYID008604 CID_12313683 Odorobioside G odorobioside g CID_12313683 ZINC000255225505 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 LBCSKUSUYQVKDB-FEFGAQLCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID008605 CID_10505 3,14-Dihydroxycarda-5,20(22)-dienolide xysmalogenin CID_10505 O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2([C@]3(O)CCC2C2=CC(=O)OC2)C)C1)C O[C@H]CC[C@]C=CCCC6CC[C@][C@]6O)CCC5C=CC=O)OC5)))))))))C))))))))C6))C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17?,18?,19?,21-,22+,23-/m0/s1 ZICGJBPBLVXOBM-GPCBFVFRSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4=CCC23)CO1 CO;CC=C(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID008606 CID_92217 Dihydrodigoxin dihydrodigoxin CID_92217 O=C1OCC(C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O O=COCCC5)CCCCC5C)CO)CCC6CCCC6C)CCCC6)OCCCO)CCO6)C))OCCCO)CCO6)C))OCCCO)CCO6)C))O))))))))))))))))))))))))))))O InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3 QYVJGQUFXQMOOE-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 COC(=O)C;COC(C)OC;CO IMPPAT3_PHYID008607 CID_10628339 Glucogitoroside glucogitoroside CID_10628339 ZINC000255287793 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1 ZTPANAJOTNUCEO-ZEXCXVLLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@@H](C)OC;C[C@H](OC)OC IMPPAT3_PHYID008608 CID_40855 Lanadoxin lanadoxin|Lanadoxin CID_40855 O=COC1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CCC1C2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1CC(O)[C@@H](C(O1)C)O)O O=COCC[C@][C@][C@H]5C=CC=O)OC5))))))C)CCCC6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]CCO)[C@@H]CO6)C))O))))))))))))))))))O InChI=1S/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20?,21?,22?,23?,25+,26+,27-,28+,29-,30+/m1/s1 IOXIBFLACIBMNF-RBRVDKDNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC=O;CO;CO[C@@H](OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID008609 CID_101297684 alpha-Digiprogenin alpha-digiprogenin CID_101297684 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2([C@]3(O)C(=O)C[C@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C[C@][C@]6O)C=O)C[C@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H28O5/c1-11(22)15-9-17(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h4,13-15,18,23,26H,5-10H2,1-3H3/t13-,14+,15-,18+,19-,20+,21+/m0/s1 HHYUGCQBWAMDLS-CSWSDLTMSA-N CC1CCC2CC(C)C3C4CCCCC4CCC3C12 OC1CCC2CC(O)C3C4CCCCC4CCC3C12 O=C1CCC2CC(=O)C3C4CCCCC4=CCC3C12 CO;CC=C(C)C;CC(=O)C;CC(C)=O IMPPAT3_PHYID008610 CID_102331736 Digacetigenin digacetigenin CID_102331736 ZINC000255239142 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](OC(=O)C)[C@]2([C@]3(O)C(=O)C[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]OC=O)C)))[C@][C@]6O)C=O)C[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C23H32O6/c1-12(24)17-10-19(27)23(28)16-6-5-14-9-15(26)7-8-21(14,3)18(16)11-20(22(17,23)4)29-13(2)25/h5,15-18,20,26,28H,6-11H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,23+/m0/s1 MWUAYUJZNPEJPS-OPSNLTKLSA-N CC1CCC2CCC3C4CCCCC4CCC3C12 OC1CCC2CCC3C4CCCCC4CCC3C12 O=C1CCC2CCC3C4CCCCC4=CCC3C12 CO;CC=C(C)C;CC(=O)OC;CC(=O)C;CC(C)=O IMPPAT3_PHYID008611 CID_184971 Digalonin digalonin CID_184971 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2C(O)C2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CO)CC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C56H92O28/c1-20-7-12-56(74-18-20)21(2)31-45(84-56)37(66)32-24-6-5-22-13-23(8-10-54(22,3)25(24)9-11-55(31,32)4)75-50-42(71)39(68)44(30(17-60)79-50)80-53-48(47(36(65)29(16-59)78-53)82-49-40(69)33(62)26(61)19-73-49)83-52-43(72)46(35(64)28(15-58)77-52)81-51-41(70)38(67)34(63)27(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3 AGVYYJNBERMZEI-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)CC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID008612 CID_10071564 Digicitrin digicitrin CID_10071564 CHEMBL470677 ZINC000014616666 COc1c(O)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC COccO)cccc6OC))))coccOC))cOC))ccc6c=O)c%10OC)))))O))OC InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3 GIEYELPGDHOPHM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008613 CID_102093803 Digipronin 14alpha-digipronin|digipronin CID_102093803 CO[C@@H]1[C@@H](O)C(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C(=O)C[C@]3([C@H]4C(=O)C[C@]3(O)C(=O)C)C)C2)C)O[C@@H]([C@@H]1O)C CO[C@@H][C@@H]O)CO[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C[C@][C@H]6C=O)C[C@]5O)C=O)C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O))C InChI=1S/C28H40O9/c1-13-22(32)24(35-5)23(33)25(36-13)37-16-8-9-26(3)15(10-16)6-7-17-20(26)18(30)11-27(4)21(17)19(31)12-28(27,34)14(2)29/h6,13,16-17,20-25,32-34H,7-12H2,1-5H3/t13-,16+,17-,20-,21-,22+,23-,24+,25?,26+,27+,28+/m1/s1 MBDYRJBBFJLZNT-QAJSNMGSSA-N CC1CCC2CC(C)C3C4CCC(CC5CCCCC5)CC4CCC3C12 OC1CCC2CC(O)C3C4CCC(OC5CCCCO5)CC4CCC3C12 O=C1CCC2CC(=O)C3C4CCC(OC5CCCCO5)CC4=CCC3C12 COC(C)OC;COC;CO;CC=C(C)C;CC(=O)C;CC(C)=O IMPPAT3_PHYID008614 CID_10440404 Gitaloxin gitaloxin CID_10440404 CHEMBL3989886 CHEBI:70996 ZINC000255214435 H25D0X8L90 SCHEMBL1814652 O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1 GZZJHPZDXZCDDA-MBJUQXSJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 COC=O;CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID008615 CID_12314764 Purprogenin purprogenin|Purprogenin CID_12314764 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC(=O)[C@]2([C@]3(O)[C@@H](O)C[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC=O)[C@][C@]6O)[C@@H]O)C[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13-,14+,15+,16-,18-,19-,20-,21+/m0/s1 BCXDCCMNJODXDN-LDLFOAAXSA-N CC1CC2C3CCCCC3CCC2C2CCCC12 OC1CC2C3CCCCC3CCC2C2CCCC12 O=C1CC2C3CCCCC3=CCC2C2CCCC12 CO;CC=C(C)C;CC(=O)C;CC(C)=O IMPPAT3_PHYID008616 CID_197989 Purpurea glycoside A purpurea glycoside a|purpureaglycoside|Purpurea glycoside A|purpurea glycoside a CID_197989 OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]4[C@@H]5CC[C@]5(C4(O)CC[C@@H]5C4=CC(=O)OC4)C)C)O[C@@H]([C@H]3O[C@@H]3C[C@H](O)[C@@H]([C@H](O3)C)O)C)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H]O[C@H]C[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))C)))))))O[C@@H][C@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-21-38(51)30(49)16-35(58-21)65-43-23(3)60-36(18-32(43)62-37-17-31(39(52)22(2)59-37)63-44-42(55)41(54)40(53)33(19-48)64-44)61-26-8-11-45(4)25(15-26)6-7-29-28(45)9-12-46(5)27(10-13-47(29,46)56)24-14-34(50)57-20-24/h14,21-23,25-33,35-44,48-49,51-56H,6-13,15-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1 WJOCFXCSQDOQQR-MIKBVDKDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)C(CC6CCCC(CC7CCCCC7)C6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@@H](OC)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008617 CID_197988 Deacetyllanatoside B purpurea glycoside b|Purpurea glycoside B|purpurea glycoside b CID_197988 OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]4[C@@H]5CC[C@]5(C4(O)C[C@@H]([C@@H]5C4=CC(=O)OC4)O)C)C)O[C@@H]([C@H]3O[C@@H]3C[C@H](O)[C@@H]([C@H](O3)C)O)C)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H]O[C@H]C[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))C)))))))O[C@@H][C@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O19/c1-20-38(52)28(49)14-34(59-20)66-43-22(3)61-35(16-31(43)63-36-15-30(39(53)21(2)60-36)64-44-42(56)41(55)40(54)32(18-48)65-44)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(51)58-19-23)29(50)17-47(27,46)57/h12,20-22,24-32,34-44,48-50,52-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,32-,34-,35-,36-,37+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1 XBTFSPYPZZJUIG-LAFKWZLNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)C(CC6CCCC(CC7CCCCC7)C6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@@H](OC)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008618 CID_100242 Digitopurpone 1,4,8-trihydroxy-2-methylanthraquinone|digitopurpone CID_100242 ZINC000005441080 V20CXI9UG7 Oc1cccc2c1C(=O)c1c(C2=O)c(O)cc(c1O)C Occcccc6C=O)ccC6=O))cO)ccc6O))C InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)15(20)10-7(14(11)19)3-2-4-8(10)16/h2-5,16-18H,1H3 PCXFOXVKFKRJSN-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID008619 CID_11253808 1,8-Dihydroxy-2-methylanthracene-9,10-dione 1,8-dihydroxy-2-methylanthraquinone|isochrysophanol|Isochrysophanol|1,8-dihydroxy-2-methylanthraquinone|1,8-dihydroxy-2-methylanthraquinone (i) CID_11253808 CHEMBL40849 ZINC000013334406 SCHEMBL19461991 O=C1c2cccc(c2C(=O)c2c1ccc(c2O)C)O O=Ccccccc6C=O)cc%10cccc6O))C))))))))O InChI=1S/C15H10O4/c1-7-5-6-9-12(13(7)17)15(19)11-8(14(9)18)3-2-4-10(11)16/h2-6,16-17H,1H3 OGURMTXRUQGVMS-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID008620 CID_12314177 Phomarin phomarin|Phomarin CID_12314177 CHEBI:174349 ZINC000013334399 SCHEMBL2455238 Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C Occcccc6)C=O)ccC6=O))cO)ccc6)C InChI=1S/C15H10O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h2-6,16-17H,1H3 CABAPJGWBVFEQH-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID008621 CID_441888 Gitonin gitonin CID_441888 CHEBI:5364 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 AULWDENWMBJIIQ-KFRXWHRXSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID008622 CID_101731567 N-Methylpurpuerine 3-methylpurpurin CID_101731567 ZINC000095913693 COc1cc2-c3c(OC)c(OC)c(c4c3[C@H](Cc2cc1OC)[N+](C)(C)CC4)OC COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+]C)C)CC6))))))OC InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1 UKCPFYZTMTVAHY-INIZCTEOSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;C[N+](C)(C)C IMPPAT3_PHYID008623 CID_131750165 Gitalin gitalin CID_131750165 NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](CC)C)CC(C)C)C)[C@H](O)C)[C@H](CC)C NCC=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CC=O)N))))))[C@H]CC))C)))))CCC)C))))))C))))[C@H]O)C)))))[C@H]CC))C InChI=1S/C31H56N8O10/c1-9-15(5)23(37-22(42)13-32)29(46)39-25(18(8)40)30(47)34-17(7)26(43)35-19(11-14(3)4)27(44)38-24(16(6)10-2)28(45)36-20(31(48)49)12-21(33)41/h14-20,23-25,40H,9-13,32H2,1-8H3,(H2,33,41)(H,34,47)(H,35,43)(H,36,45)(H,37,42)(H,38,44)(H,39,46)(H,48,49)/t15-,16-,17-,18+,19-,20-,23-,24-,25-/m0/s1 APSWDBKJUOEMOA-MTEWDWANSA-N CN;CC(=O)NC;CNC(C)=O;CC(=O)O;CC(N)=O;CO IMPPAT3_PHYID008624 CID_22212495 4alpha-Methylzymosterol (3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol|4alpha-methyl-zymosterol|4α-methyl-zymosterol|4α-methyl-zymosterol CID_22212495 CHEBI:1949 SCHEMBL2510078 CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C CC=CCC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 FOUJWBXBKVVHCJ-YIJYGBTNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID008625 CID_5273566 Calceolarioside A 4-o-(3,4-dihydroxycinnamoyl)-2-(3,4-dihydroxyphenyl)ethyl beta-d-glucopy-+|calceolarioside a CID_5273566 CHEMBL481635 ZINC000031156700 MolPort-001-740-672 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 UHIGZYLCYRQESL-VJWFJHQPSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID008626 CID_5273567 Calceolarioside B calceolarioside b|calceorioside b CID_5273567 CHEMBL518414 CHEBI:68345 ZINC000014512219 MolPort-001-740-673 O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O O=COC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6)O))O InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 LFKQVVDFNHDYNK-FOXCETOMSA-N CC(CCC1CCCCC1)CCC1CCCC(CCCC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OCCc2ccccc2)O1 c/C=C/C(=O)OC;cO;CO[C@@H](C)OC;CO IMPPAT3_PHYID008627 CID_3084796 4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one cornoside CID_3084796 OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OCCCO)C=CC=O)C=C6)))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1 VTVARPTUBCBNJX-WJTVCTBASA-N CC1CCC(CCCC2CCCCC2)CC1 OC1CCC(CCOC2CCCCO2)CC1 O=C1C=CC(CCOC2CCCCO2)C=C1 CO;CO[C@H](C)OC;O=C1C=CCC=C1 IMPPAT3_PHYID008628 CID_10506 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one digiproside CID_10506 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1OC(C)[C@H](C(C1O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CCCC6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]OCC)[C@H]CC6O))O))O))))))))))))))))))O InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15?,17-,18+,19-,20?,21?,23-,24?,25?,26-,27+,28-,29+/m1/s1 WQMLFJWIKARBFW-IRVRIFDVSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CO;CO[C@H](OC)C IMPPAT3_PHYID008629 CID_102248365 Digipurpurogenin I digipurpurogenin i CID_102248365 ZINC000255249323 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1 NWFNMRFBJUONKD-JRRMKBMNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID008630 CID_21117720 Gitoroside gitoroside CID_21117720 ZINC000255220053 O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O O=COCC=C5)[C@H][C@@H]O)C[C@][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))O InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27+,28-,29+/m1/s1 IQOYEMCASBGLJD-XQZIZVGLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;C[C@H](OC)OC;CO IMPPAT3_PHYID008631 CID_202540 Dtxsid40911449 gitostin CID_202540 COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C)OC(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)C COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))O))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))C InChI=1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3 QCLOKNWFEAWYLG-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 COC;CO;COC(C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008632 CID_10394343 Leucosceptoside A leucosceptoside a|Leucosceptoside A CID_10394343 CHEMBL450121 ZINC000049833199 SCHEMBL2157078 MolPort-047-581-994 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 ZMYQRHSOVRDQDL-CPPDSBOHSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID008633 CID_3086473 Neogitostin neogitostin CID_3086473 ZINC000255199743 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H66O19/c1-17-35(61-38-33(51)31(49)29(47)25(60-38)16-56-37-32(50)30(48)28(46)24(14-43)59-37)36(54-4)34(52)39(57-17)58-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(45)55-15-18)23(44)13-42(22,41)53/h11,17,19-25,27-39,43-44,46-53H,5-10,12-16H2,1-4H3/t17-,19-,20+,21+,22-,23+,24-,25-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42+/m1/s1 BIIZUOKOXXHOLZ-ZKWAHBOSSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID008634 CID_9986606 Plantainoside D 3-o-beta-d-glucopyranosyl,6-o-(3,4-dihydroxycinnamoyl)-2-(3,4-dihydroxyph+|plantainoside d CID_9986606 CHEMBL452413 ZINC000049841190 MolPort-046-790-394 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)O))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1 CBZYUWGJNYOKHT-ZKDZFUIGSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 CO;CO[C@@H](C)OC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID008635 CID_10373017 Poliumoside poliumoside CID_10373017 CHEMBL499145 ZINC000095540730 MolPort-001-740-817 O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 YMWRMAOPKNYHMZ-LLVTZOIGSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 c/C=C/C(=O)OC;CO[C@@H](C)OC;CO;cO IMPPAT3_PHYID008636 CID_12314763 Purpnigenin purpnigenin (aglycone of purpnin is 3β, 14β, 15α-trihydroxypreg-5-en-20-one) CID_12314763 ZINC000255244432 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)[C@@H](O)C[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)[C@@H]O)C[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H32O4/c1-12(22)17-11-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1 NFYYPFILPLFEGH-MXYSOCMLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID008637 CID_56658060 Dihydroisorhamnetin dihydroisorhamnetin CID_56658060 CHEMBL1822704 CHEBI:175075 SCHEMBL16887921 COc1cc(ccc1O)C1Oc2cc(O)cc(c2C(=O)C1O)O COcccccc6O))))COcccO)ccc6C=O)C%10O))))O InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3 JWYULKXTGMJKKM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID008638 CID_489944 Morolic acid morolic acid|Morolic acid CID_489944 CHEMBL463665 ZINC000032062227 SCHEMBL3678795 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1 RGZSSKBTFGNUCG-VNTGHVHSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008639 CID_129829533 Amino-hydroxy-heptynoic acid 4-amino-4-hydroxyhept-2-ynoic acid|amino-hydroxy-heptynoic acid CID_129829533 CCCC(C#CC(=O)O)(O)N CCCCC#CC=O)O))))O)N InChI=1S/C7H11NO3/c1-2-4-7(8,11)5-3-6(9)10/h11H,2,4,8H2,1H3,(H,9,10) QAYCIFHQZNMOJD-UHFFFAOYSA-N CC(N)(O)C#CC(=O)O IMPPAT3_PHYID008640 CID_6569 Methyl ethyl ketone butan-2-one|methyl ethyl ketone|butanone CID_6569 CHEMBL15849 CHEBI:28398 ZINC000000901514 6PT9KLV9IO SCHEMBL1310 MolPort-001-783-785 CCC(=O)C CCC=O)C InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 ZWEHNKRNPOVVGH-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID008641 CID_5362623 Ethyl (E)-3-hexenoate ethyl(z)-hex-3-enoate CID_5362623 ZINC000014438654 R35DY1229O SCHEMBL148958 CC/C=C\CC(=O)OCC CC/C=C\CC=O)OCC InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5- VTSFIPHRNAESED-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID008642 CID_10869 Benzyl methyl ether benzyl methyl ether CID_10869 ZINC000001586379 F22RLS78BD SCHEMBL794 MolPort-001-767-291 COCc1ccccc1 COCcccccc6 InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 GQKZBCPTCWJTAS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID008643 CID_62908 Methyl 2-hydroxy-4-methylpentanoate methyl 2-hydroxy-4-methylpentanoate|methyl 2-hydroxy-4methylpentanoate CID_62908 CHEBI:169035 G89113PPP5 SCHEMBL1566456 MolPort-006-128-113 COC(=O)C(CC(C)C)O COC=O)CCCC)C)))O InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3 JOSNYUDSMPILKL-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID008644 CID_638758 2(3H)-Furanone, dihydro-3-methyl-, (R)- dihydro-3-methyl-2(3h)-furanone CID_638758 ZINC000000388119 L8118R8Y55 SCHEMBL862568 O=C1OCC[C@H]1C O=COCC[C@H]5C InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3/t4-/m1/s1 QGLBZNZGBLRJGS-SCSAIBSYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID008645 CID_572867 Methyl 3,7-dimethylocta-3,6-dienoate methyl 3,7-dimethylocta-3,6-dienoate CID_572867 COC(=O)CC(=CCC=C(C)C)C COC=O)CC=CCC=CC)C)))))C InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6-7H,5,8H2,1-4H3 RSFREVOQDWDJHM-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID008646 CID_7766 Diethyl carbonate dicthyl carbonate|diethyl carbonate CID_7766 CHEMBL1533495 CHEBI:173463 ZINC000000388482 3UA92692HG SCHEMBL3673 MolPort-001-785-552 CCOC(=O)OCC CCOC=O)OCC InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 OIFBSDVPJOWBCH-UHFFFAOYSA-N COC(=O)OC IMPPAT3_PHYID008647 CID_44256841 Peonidin 3-gentiobioside peonidin 3-gentiobioside|peonidin-3-gentiobioside CID_44256841 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)OC)O)O)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)31)26-17(7-12-14(32)5-11(30)6-15(12)41-26)42-28-25(38)23(36)21(34)19(44-28)9-40-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-29,33-38H,8-9H2,1H3,(H2-,30,31,32)/p+1/t18?,19?,20-,21-,22?,23?,24?,25?,27-,28-/m1/s1 DKVCDKCLHKKBNC-OTRKKDMXSA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID008648 CID_250877 3,4,5-Tribenzoyloxypentyl benzoate 2-deoxyribitol CID_250877 O=C(c1ccccc1)OC(C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)CCOC(=O)c1ccccc1 O=Ccccccc6))))))OCCOC=O)cccccc6))))))))COC=O)cccccc6))))))))))CCOC=O)cccccc6 InChI=1S/C33H28O8/c34-30(24-13-5-1-6-14-24)38-22-21-28(40-32(36)26-17-9-3-10-18-26)29(41-33(37)27-19-11-4-12-20-27)23-39-31(35)25-15-7-2-8-16-25/h1-20,28-29H,21-23H2 QKKOZFXAIQHNNV-UHFFFAOYSA-N CC(CCCC(CC(C)C1CCCCC1)C(CCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 OC(OCCC(OC(O)C1CCCCC1)C(COC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1 O=C(OCCC(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID008649 CID_36284 4-Ipomeanol 4-ipomeanol|ipomeanol CID_36284 CHEMBL1743358 CHEBI:173764 URT1FLO407 SCHEMBL61911 CC(CCC(=O)c1cocc1)O CCCCC=O)ccocc5))))))))O InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3 RJYQLMILDVERHH-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CO;cC(C)=O IMPPAT3_PHYID008650 CID_44256852 Alatanin 2 alatanin 2 CID_44256852 CHEBI:166599 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)OC)O)O)C(C([C@@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))CC[C@@H]6OC=O)/C=C/cccOC))ccc6)OC)))O))))))))))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27?,28?,31-,32?,33?,34?,35?,37-,38-,39-/m1/s1 GHSMFVLHRTWFOO-GPVCNSJHSA-O CC(CCC1CCCCC1)CC1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCC(OC2CC3CCCCC3OC2C2CCCCC2)OC1COC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)OC1COC1CCCCO1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c;cOC;c/C=C/C(=O)OC IMPPAT3_PHYID008651 CID_131753053 Alatanin A alatanin a CID_131753053 OCC1OC(Oc2cc(ccc2O)c2[o+]c3cc(OC4OC(COC(=O)/C=C/c5cc(OC)c(c(c5)OC)O)C(C(C4O)O)O)cc(c3cc2OC2OC(COC3OC(COC(=O)/C=C/c4cc(OC)c(c(c4)OC)O)C(C(C3O)OC3OC(CO)C(C(C3O)O)O)O)C(C(C2O)O)O)O)C(C(C1O)O)O OCCOCOcccccc6O))))c[o+]cccOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O))))))ccc6cc%10OCOCCOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))))O))))))))))))CCC6O))O))O InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1 HWNDTEYNINVJQQ-UHFFFAOYSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CC(CC4CCCC(CCC5CC(CCC(C)CCC6CCCCC6)CC(CC6CCCCC6)C5)C4)C(C4CCCC(CC5CCCCC5)C4)CC3C2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1 CO;cOC(C)OC;cO;c[o+]c;c/C=C/C(=O)OC;cOC;COC(C)OC IMPPAT3_PHYID008652 CID_131753052 Alatanin B alatanin b CID_131753052 OCC1OC(Oc2cc(ccc2O)c2[o+]c3cc(OC4OC(COC(=O)/C=C/c5cc(OC)c(c(c5)OC)O)C(C(C4O)O)O)cc(c3cc2OC2OC(COC3OC(COC(=O)/C=C/c4cc(OC)c(c(c4)OC)O)C(C(C3O)O)O)C(C(C2O)O)O)O)C(C(C1O)O)O OCCOCOcccccc6O))))c[o+]cccOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O))))))ccc6cc%10OCOCCOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O)))))))CCC6O))O))O)))))))))O))))))))))))CCC6O))O))O InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 XGIATRRVWDRDPO-UHFFFAOYSA-O CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCC(CC5CCCC(CCC(C)CCC6CCCCC6)C5)CC4CC3C3CCCC(CC4CCCCC4)C3)C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1 CO;cOC(C)OC;cO;c[o+]c;c/C=C/C(=O)OC;cOC;COC(C)OC IMPPAT3_PHYID008653 CID_44256751 Alatanin C alatanin c CID_44256751 COc1cc(/C=C/C(=O)OCC2O[C@@H](OCC3O[C@@H](Oc4cc5c(O)cc(cc5[o+]c4c4ccc(c(c4)O)O)O)C(C([C@@H]3O)O)O)C(C([C@@H]2O)O)O)cc(c1O)OC COccc/C=C/C=O)OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O))))))))))ccc6O))OC InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26?,27?,30-,31-,32?,33?,34?,35?,37-,38-/m1/s1 UOEASSRAYLSNGX-VSBRXGEJSA-O CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCCCC4OC3C3CCCCC3)O2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OCC2CCCC(Oc3cc4ccccc4[o+]c3-c3ccccc3)O2)O1 cOC;c/C=C/C(=O)OC;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c;CO IMPPAT3_PHYID008654 CID_44256722 Cyanidin 3-gentiobioside cyanidin-3-gentiobioside CID_44256722 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)O)O)O)C(C([C@H]2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@H]6O))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17?,18?,19-,20+,21?,22?,23?,24?,26-,27-/m1/s1 SOSQBIZNYUDNPG-DRJYJPDGSA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID008655 CID_181843 Diosbulbinoside D diosbulbinoside d|diosbulbinoside-d CID_181843 ZINC000255224605 OC[C@H]1O[C@@H](OC2=C3[C@H]4C[C@@H](C[C@H]3[C@]3([C@H](C2)C(=O)O[C@@H](C3)c2cocc2)C)OC4=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=C[C@H]C[C@@H]C[C@H]6[C@][C@H]C%10)C=O)O[C@@H]C6)ccocc5)))))))))C))))OC5=O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1 KXNADXBKEHOTDP-DRXALLTBSA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1C3CC(CC3C)CC21 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1C3CC(CC21)OC3O O=C1OC2CC1C1=C(OC3CCCCO3)CC3C(=O)OC(c4ccoc4)CC3C1C2 CO;CC(O[C@@H](C)OC)=C(C)C;COC(=O)C;coc IMPPAT3_PHYID008656 CID_181842 Diosbulbinoside F diosbulbinoside f|diosbulbinoside-f CID_181842 CHEBI:175978 ZINC000140861053 COC(=O)[C@@H]1C[C@H](O)C[C@@H]2C1=C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1 COC=O)[C@@H]C[C@H]O)C[C@@H]C6=CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3/t12-,13+,14+,15+,17-,18+,20+,21-,22+,25+,26-/m0/s1 SVXOFPLAAYAGIG-NDDGLTBUSA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)=C1CCCCC12 COC(=O)C;COC(C)=O;coc;CO;CC(O[C@@H](C)OC)=C(C)C IMPPAT3_PHYID008657 CID_9974762 Diosbulbin-b diosbulbin-b|diosbulbin b CID_9974762 CHEBI:175358 ZINC000006032343 MolPort-035-705-826 O=C1O[C@H]2C[C@@H]1[C@H]1[C@H]3OC(=O)[C@]4(C3)[C@@]([C@@H]1C2)(C)C[C@@H](O4)c1cocc1 O=CO[C@H]C[C@@H]5[C@H][C@H]OC=O)[C@]C5)[C@@][C@@H]7C%11))C)C[C@@H]O5)ccocc5 InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1 QEANLIISUSNNDX-YHPVUIEZSA-N CC1CC2CC1C1C3CC(C)C4(CC(C5CCCC5)CC4C1C2)C3 OC1OC2CC1C1C3CC4(OC(C5CCOC5)CC4C1C2)C(O)O3 O=C1OC2CC1C1C3CC4(OC(c5ccoc5)CC4C1C2)C(=O)O3 COC(=O)C;COC;coc IMPPAT3_PHYID008658 CID_21723241 (1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione diosbulbin-d|diosbulbin d CID_21723241 ZINC000196741095 O=C1O[C@@H](C[C@@]2([C@@H]1CC(=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2)C)c1cocc1 O=CO[C@@H]C[C@@][C@@H]6CC=O)[C@H][C@H]6C[C@@H]C[C@H]6C=O)O5)))))))))))C)))ccocc5 InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1 FJCWYLRNGKSUCH-OXIVVSFQSA-N CC1CC(C2CCCC2)CC2C1CC(C)C1C3CC(CC3C)CC21 OC1CC2C(O)OC(C3CCOC3)CC2C2CC3CC(C(O)O3)C12 O=C1OC(c2ccoc2)CC2C1CC(=O)C1C3CC(CC21)OC3=O COC(=O)C;CC(=O)C;coc IMPPAT3_PHYID008659 CID_21723240 methyl (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate diosbulbin a|diosbulbin-a|furanoid norditerpenes-diosbulbins a CID_21723240 ZINC000006032345 COC(=O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]1[C@H]1OC(=O)[C@]3(C1)[C@@]2(C)C[C@@H](O3)c1cocc1 COC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6[C@H]OC=O)[C@]C5)[C@@]7C)C[C@@H]O5)ccocc5 InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3/t11-,12+,13+,14+,15-,16+,19-,20+/m0/s1 OPNWTAMLIMDKEY-UWGSWSTESA-N CC1CC2CC13CC(C1CCCC1)CC3C1CCCCC21 OC1OC2CC13OC(C1CCOC1)CC3C1CCCCC21 O=C1OC2CC13OC(c1ccoc1)CC3C1CCCCC21 COC(C)=O;CO;COC(=O)C;COC;coc IMPPAT3_PHYID008660 CID_91895309 (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylic acid diosbulbin-c|diosbulbin c CID_91895309 ZINC000006032344 MolPort-035-705-825 O[C@H]1C[C@@H](C(=O)O)[C@@H]2[C@@H](C1)[C@]1(C)C[C@@H](O[C@]31C[C@@H]2OC3=O)c1cocc1 O[C@H]C[C@@H]C=O)O))[C@@H][C@@H]C6)[C@]C)C[C@@H]O[C@@]5C[C@@H]9OC5=O)))))))ccocc5 InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1 UYALWPKCIMKALF-YHPVUIEZSA-N CC1CC2CC13CC(C1CCCC1)CC3C1CCCCC21 OC1OC2CC13OC(C1CCOC1)CC3C1CCCCC21 O=C1OC2CC13OC(c1ccoc1)CC3C1CCCCC21 CO;CC(=O)O;COC;COC(=O)C;coc IMPPAT3_PHYID008661 CID_329253 Diosbulbin E diosbulbin e|diosbulbin-e CID_329253 CHEBI:175389 OC1CC2C(=O)OC(CC2(C2C1C1CC(C2)OC1=O)C)c1ccoc1 OCCCC=O)OCCC6CC%10CCCC6)OC5=O))))))))C)))cccoc5 InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3 OEIFXOHVCYVTGK-UHFFFAOYSA-N CC1CC2CC1C1CCC3C(C)CC(C4CCCC4)CC3C1C2 OC1OC2CC1C1CCC3C(O)OC(C4CCOC4)CC3C1C2 O=C1OC2CC1C1CCC3C(=O)OC(c4ccoc4)CC3C1C2 CO;COC(=O)C;coc IMPPAT3_PHYID008662 CID_181851 Diosbulbin F diosbulbin f|diosbulbin-f CID_181851 CHEBI:175834 ZINC000006032353 COC(=O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]1C(=O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1 COC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6C=O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 InChI=1S/C20H24O7/c1-20-8-16(10-3-4-26-9-10)27-19(24)14(20)7-15(22)17-12(18(23)25-2)5-11(21)6-13(17)20/h3-4,9,11-14,16-17,21H,5-8H2,1-2H3/t11-,12+,13+,14+,16-,17+,20-/m0/s1 LPHWMSVPEOJPHG-WEFWDAIHSA-N CC1CC2C(C)CC(C3CCCC3)CC2C2CCCCC12 OC1CC2C(O)OC(C3CCOC3)CC2C2CCCCC12 O=C1CC2C(=O)OC(c3ccoc3)CC2C2CCCCC12 COC(C)=O;CO;CC(=O)C;COC(=O)C;coc IMPPAT3_PHYID008663 CID_21723242 (1R,2S,4S,7S,9S,12R,14R,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione diosbulbin-g|diosbulbin g CID_21723242 ZINC000098214411 MolPort-035-705-829 O[C@H]1C[C@H]2C(=O)O[C@@H]3[C@H]2[C@@H](C1)[C@]1(C)C[C@H](OC(=O)[C@H]1C3)c1ccoc1 O[C@H]C[C@H]C=O)O[C@@H][C@H]5[C@@H]C9)[C@]C)C[C@H]OC=O)[C@H]6C%10))))cccoc5 InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3/t10-,11+,12+,13+,14-,15-,16+,19-/m0/s1 GFUMUSWDMNZQDZ-HXKCJTCDSA-N CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13 OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13 O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13 CO;COC(=O)C;coc IMPPAT3_PHYID008664 CID_101316925 butyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate diosbulbin h|diosbulbin-h CID_101316925 ZINC000100780955 CCCCOC(=O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]1C(=O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1 CCCCOC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6C=O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3/t14-,15+,16+,17+,19-,20+,23-/m0/s1 KMLQBHMEPVHNNG-YUOXRXGSSA-N CC1CC2C(C)CC(C3CCCC3)CC2C2CCCCC12 OC1CC2C(O)OC(C3CCOC3)CC2C2CCCCC12 O=C1CC2C(=O)OC(c3ccoc3)CC2C2CCCCC12 COC(C)=O;CO;CC(=O)C;COC(=O)C;coc IMPPAT3_PHYID008665 CID_160498 Sarsasapogenone smilagenone|Smilagenone CID_160498 CHEBI:172656 ZINC000118913812 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 CIBAPVLFORANSS-OBOJVYGLSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CC(=O)C IMPPAT3_PHYID008666 CID_22753774 9,10-Dihydro-2,3,5,7-Phenanthrenetetrol 2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene CID_22753774 CHEBI:174259 ZINC000014650922 SCHEMBL11505126 Oc1cc(O)c2-c3cc(O)c(cc3CCc2c1)O OcccO)c-cccO)ccc6CCc%10c%14))))))O InChI=1S/C14H12O4/c15-9-3-8-2-1-7-4-11(16)12(17)6-10(7)14(8)13(18)5-9/h3-6,15-18H,1-2H2 NIGUICNPKCJLJQ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cO IMPPAT3_PHYID008667 CID_129206075 2,4,5,6-Phenanthrenetetrol 2,4,5,6-tetrahydroxyphenanthrene CID_129206075 CHEBI:174250 ZINC000014650950 SCHEMBL18940921 Oc1cc(O)c2c(c1)ccc1c2c(O)c(cc1)O OcccO)ccc6)cccc6cO)ccc6))O InChI=1S/C14H10O4/c15-9-5-8-2-1-7-3-4-10(16)14(18)13(7)12(8)11(17)6-9/h1-6,15-18H JSLUYTKYLIDAEB-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cO IMPPAT3_PHYID008668 CID_3085377 Floribundasaponin D Floribunda saponin D|floribundasaponin d CID_3085377 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))))))))O))O InChI=1S/C57H92O24/c1-21-11-16-57(70-20-21)22(2)34-32(81-57)18-31-29-10-9-27-17-28(12-14-55(27,7)30(29)13-15-56(31,34)8)75-54-45(69)40(64)49(33(19-58)76-54)80-53-44(68)39(63)48(26(6)74-53)79-52-43(67)38(62)47(25(5)73-52)78-51-42(66)37(61)46(24(4)72-51)77-50-41(65)36(60)35(59)23(3)71-50/h9,21-26,28-54,58-69H,10-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-/m1/s1 BGKCLQRSLIABIL-WTFXCLKESA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;CO[C@@](C)(C)OC;COC(C)OC IMPPAT3_PHYID008669 CID_70697751 floribundasaponin A floribundasaponin a|Floribundasaponin A|floribunda saponin a CID_70697751 CHEBI:65901 ZINC000096085436 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@]5O)[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H52O9/c1-17-7-12-32(39-16-17)18(2)33(38)25(42-32)14-23-21-6-5-19-13-20(8-10-30(19,3)22(21)9-11-31(23,33)4)40-29-28(37)27(36)26(35)24(15-34)41-29/h5,17-18,20-29,34-38H,6-16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-/m1/s1 CGQPDIYJWNSEQF-BJNUSKFXSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID008670 CID_101289683 (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one dioscorine CID_101289683 ZINC000002027175 CC1=CC(=O)O[C@]2(C1)C[C@H]1CC[C@@H]2CN1C CC=CC=O)O[C@]C6)C[C@H]CC[C@@H]6CN6C InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13-/m1/s1 YBQKKTNDAXVYGX-NQBHXWOUSA-N CC1CCCC2(C1)CC1CCC2CC1 OC1CCCC2(CC3CCC2CN3)O1 O=C1C=CCC2(CC3CCC2CN3)O1 CC1=CC(=O)OCC1;CN(C)C IMPPAT3_PHYID008671 CID_13833781 Prazerigenin A prazerigenin a|Prazerigenin A CID_13833781 ZINC000139584045 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@](C1)(O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@]C5)O)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1 WWHAXDOZLPIUEY-SLPSHSHKSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CO;CC=C(C)C IMPPAT3_PHYID008672 CID_101289696 Prazerigenin B prazerigenin b|Prazerigenin B CID_101289696 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@](C1)(O)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1CC2)C)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@]C5)O)[C@@H]CCC=CC=O)CC[C@@]6[C@H]%10CC%14)))C)))))))))))C InChI=1S/C27H40O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h13,16-17,20-23,29H,5-12,14-15H2,1-4H3/t16-,17+,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1 HSGYLLDZVBVAGB-PVQCPIDLSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1C=C2CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1 CO[C@@](C)(C)OC;CO;CC(=O)C=C(C)C IMPPAT3_PHYID008673 CID_101289695 Prazerigenin C prazerigenin c|Prazerigenin C CID_101289695 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@](C1)(O)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@]C5)O)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H42O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h16-18,20-23,29H,5-15H2,1-4H3/t16-,17+,18-,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1 STUNTTLGFNXDCF-YFLYLNTOSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CO;CC(=O)C IMPPAT3_PHYID008674 CID_308140 Diospyrin diospyrin CID_308140 CHEMBL242550 CHEBI:4633 O0IQZ8B2R7 Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O CcccO)ccc6)C=O)C=CC6=O)))ccC)cccc6O))C=O)C=CC6=O InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3 WRFTYMHHWSAKSK-UHFFFAOYSA-N CC1CCC(C)C2CC(C3CC(C)C4CCCCC4C3C)CCC12 OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12 O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21 cO;cC1=CC(=O)ccC1=O;O=C1C=CC(=O)cc1 IMPPAT3_PHYID008675 CID_101944753 Xylospyrin xylospyrin CID_101944753 ZINC000085636722 Cc1cc(O)c2c(c1)c(=O)c1c(c2=O)c2c(c3c1c(=O)c1cc(C)cc(c1c3=O)O)c(=O)c1c(c2=O)cc(cc1O)C CcccO)ccc6)c=O)ccc6=O))cccc6c=O)cccC)ccc6c%10=O)))O)))))))))c=O)ccc6=O))cccc6O)))C InChI=1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)23-26(32(41)20-14(29(23)38)5-11(2)8-17(20)35)27-24(25)30(39)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3 RAOLXJUWTDEYTF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1C1C(C)C3CCCCC3C(C)C1C1C(C)C3CCCCC3C(C)C21 OC1C2CCCCC2C(O)C2C1C1C(O)C3CCCCC3C(O)C1C1C(O)C3CCCCC3C(O)C21 O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 c=O;cO IMPPAT3_PHYID008676 CID_26905 7-Methyljuglone 7-methyljuglone|7-methyljuglone|juglone, 7-methyl CID_26905 CHEMBL430853 CHEBI:8773 ZINC000000899749 SCHEMBL5904880 Cc1cc(O)c2c(c1)C(=O)C=CC2=O CcccO)ccc6)C=O)C=CC6=O InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3 OZUSCVSONBBWOR-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 cO;O=C1C=CC(=O)cc1 IMPPAT3_PHYID008677 CID_99298 Isodiospyrin isodiospyrin|Isodiospyrin CID_99298 CHEMBL1992900 CHEBI:6002 ZINC000000899329 MolPort-035-706-163 O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O O=CC=CC=O)cc6ccC)cc6O))ccC)cccc6C=O)C=CC6=O)))))))O InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3 OEEOHKZVBKYMBA-UHFFFAOYSA-N CC1CCC(C)C2CC(C3CCCC4C(C)CCC(C)C43)CCC12 OC1CCC(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12 O=C1C=CC(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21 O=C1C=CC(=O)cc1;cO IMPPAT3_PHYID008678 CID_8698 Butyl benzoate butyl benzoate|n-butyl benzoate CID_8698 CHEMBL1868953 CHEBI:156070 ZINC000001586768 1TGZ0D0O8I SCHEMBL97514 MolPort-001-783-864 CCCCOC(=O)c1ccccc1 CCCCOC=O)cccccc6 InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 XSIFPSYPOVKYCO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID008679 CID_5355254 Cinnamyl butyrate cinnamyl butyrate CID_5355254 ZINC000001661151 TKZ9V37P1G SCHEMBL356660 MolPort-003-909-683 CCCC(=O)OC/C=C/c1ccccc1 CCCC=O)OC/C=C/cccccc6 InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+ YZYPQKZWNXANRB-UXBLZVDNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;c/C=C/C IMPPAT3_PHYID008680 CID_5367959 Cinnamyl valerate cinnamyl pentanoate CID_5367959 ZINC000005819883 SCHEMBL1305900 CCCCC(=O)OC/C=C/c1ccccc1 CCCCC=O)OC/C=C/cccccc6 InChI=1S/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3/b10-7+ FLSKWIBFXUNBAW-JXMROGBWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;c/C=C/C IMPPAT3_PHYID008681 CID_66751 Octyl benzoate n-octyl benzoate|octyl (?) benzoate CID_66751 CHEMBL118062 CHEBI:156236 ZINC000001583985 8JQ9R1SYRZ SCHEMBL132523 MolPort-001-786-487 CCCCCCCCOC(=O)c1ccccc1 CCCCCCCCOC=O)cccccc6 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 VECVSKFWRQYTAL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID008682 CID_5705112 Cinnamyl benzoate cinnamyl benzoate|cinnamyl-benzoate|cinnamyl benzoate|cinnamyl benzoate*|(e)-cinnamoylbenzoate CID_5705112 CHEMBL1095237 CHEBI:174231 ZINC000001765815 YD42CSO4W9 SCHEMBL382617 MolPort-003-659-589 O=C(c1ccccc1)OC/C=C/c1ccccc1 O=Ccccccc6))))))OC/C=C/cccccc6 InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+ UARVBDPGNUHYQT-JXMROGBWSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(OCCCC1CCCCC1)C1CCCCC1 O=C(OCC=Cc1ccccc1)c1ccccc1 cC(=O)OC;c/C=C/C IMPPAT3_PHYID008683 CID_86103922 6-(1,8-Dihydroxy-6-methylnaphthalen-2-yl)-5-hydroxy-2-methylnaphthalene-1,4-dione ebenone CID_86103922 ZINC000015148896 Cc1cc(O)c2c(c1)ccc(c2O)c1ccc2c(c1O)C(=O)C=C(C2=O)C CcccO)ccc6)cccc6O))cccccc6O))C=O)C=CC6=O))C InChI=1S/C22H16O5/c1-10-7-12-3-4-13(21(26)18(12)16(23)8-10)14-5-6-15-19(22(14)27)17(24)9-11(2)20(15)25/h3-9,23,26-27H,1-2H3 AUDXGGMYRPKMIO-UHFFFAOYSA-N CC1CCC(C)C2CC(C3CCC4CCCCC4C3)CCC12 OC1CCC(O)C2CC(C3CCC4CCCCC4C3)CCC12 O=C1C=CC(=O)c2cc(-c3ccc4ccccc4c3)ccc21 cO;CC1=CC(=O)ccC1=O IMPPAT3_PHYID008684 CID_289984 9-Acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid acetylbetulinic acid|betulinic acid acetate|betulinic acid, acetyl CID_289984 CC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C CC=O)OCCCCCC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C=O)O))))))))))C)))))C InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35) ACWNTJJUZAIOLW-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;COC(C)=O;C=C(C)C IMPPAT3_PHYID008685 CID_5281230 delta-Carotene delta-carotene|δ-carotene CID_5281230 ZINC000008221205 154Q4PNZ1G SCHEMBL20636813 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H]C=CCCC6C)C)))))C)))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1 WGIYGODPCLMGQH-GOXCNPTKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C;CC=C(C)C IMPPAT3_PHYID008686 CID_633024 5-Hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione maritinone|Maritinone CID_633024 CHEMBL512154 SCHEMBL15661147 CC1=CC(=O)c2c(C1=O)c(ccc2O)c1ccc(c2c1C(=O)C(=CC2=O)C)O CC=CC=O)ccC6=O))cccc6O))))cccccc6C=O)C=CC6=O)))C)))))O InChI=1S/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3 XCRMWTKECYDCOD-UHFFFAOYSA-N CC1CCC(C)C2C1CCCC2C1CCCC2C(C)CCC(C)C21 OC1CCC(O)C2C1CCCC2C1CCCC2C(O)CCC(O)C21 O=C1C=CC(=O)c2c1cccc2-c1cccc2c1C(=O)C=CC2=O CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID008687 CID_16072922 Neodiospyrin neodiospyrin CID_16072922 CHEMBL241392 CHEBI:172603 Cc1cc(O)c2c(c1)C(=O)C=C(C2=O)c1c(C)cc(c2c1C(=O)C=CC2=O)O CcccO)ccc6)C=O)C=CC6=O))ccC)cccc6C=O)C=CC6=O)))))))O InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3 LZAXNDGRDVWTFX-UHFFFAOYSA-N CC1CC(C2CCCC3C(C)CCC(C)C32)C(C)C2CCCCC12 OC1CC(C2CCCC3C(O)CCC(O)C32)C(O)C2CCCCC12 O=C1C=C(c2cccc3c2C(=O)C=CC3=O)C(=O)c2ccccc21 cO;cC1=CC(=O)ccC1=O;O=C1C=CC(=O)cc1 IMPPAT3_PHYID008688 CID_167673 8-Hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione mamegakinone|Mamegakinone CID_167673 SCHEMBL11919739 Cc1cc(O)c2c(c1)C(=O)C=C(C2=O)C1=CC(=O)c2c(C1=O)c(O)cc(c2)C CcccO)ccc6)C=O)C=CC6=O))C=CC=O)ccC6=O))cO)ccc6)C InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3 FMQQGWMGTKBWHR-UHFFFAOYSA-N CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 cO;O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1 IMPPAT3_PHYID008689 CID_10205 Plumbagin plumbagin|2-methyl-5-hydroxy-1,4-naphthoquinone (plumbagin)|2-methyl-5-hydroxy-1,4-naphthoquinone (plumbagin)|2-methyl-5-hydroxy-1,4-naphthoquinone(plumbagin)|Plumbagin|plumbagin(2-methyl-5-hydroxynaphthoquinone)|plumbagin(5-hydroxy-2-methyl-1,4-naphthoquinone) CID_10205 CHEMBL295316 CHEBI:8273 ZINC000000058187 YAS4TBQ4OQ SCHEMBL34186 MolPort-000-165-362 CC1=CC(=O)c2c(C1=O)cccc2O CC=CC=O)ccC6=O))cccc6O InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID008690 CID_5480249 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate quercetin-3-o-2-o-galloyl-beta-d-glucopyranoside CID_5480249 CHEMBL459260 ZINC000042804266 MolPort-039-052-294 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)cccO)ccc6)O))O InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1 PXGWEUQZDRUMRE-KQOASZHBSA-N CC(CC1CCCCC1CC1C(C)C2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CCCOC1OC1C(O)C2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1CCCOC1Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1 CO;cC(=O)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008691 CID_21122581 Rosamultin rosamultin|Rosamultin CID_21122581 CHEMBL501885 ZINC000067902677 MolPort-046-158-481 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1 MLKQAGPAYHTNQQ-BRDPIYJESA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID008692 CID_54714260 Gerberinol gerberinol CID_54714260 CHEBI:172592 O=c1oc2cccc(c2c(c1Cc1c(=O)oc2c(c1O)c(C)ccc2)O)C O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))))O)))C InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3 JUCUEMBIORWHSB-UHFFFAOYSA-N CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O c=O;coc;cO IMPPAT3_PHYID008693 CID_101690823 11-Methylgerberinol 11-methylgerberinol CID_101690823 CHEBI:172609 ZINC000014591850 O=c1oc2cccc(c2c(c1C(c1c(=O)oc2c(c1O)c(C)ccc2)C)O)C O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))C)))O)))C InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3 DVOGDIBWOOVRGI-UHFFFAOYSA-N CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O c=O;coc;cO IMPPAT3_PHYID008694 CID_169144 Bisisodiospyrin bisisodiospyrin CID_169144 O=C1C(=CC(=O)c2c1c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O)C1=CC(=O)c2c(C1=O)c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O O=CC=CC=O)cc6cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O)))))))))))C=CC=O)ccC6=O))cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3 HIBRRCAYIWFCBY-UHFFFAOYSA-N CC1CC(C2CC(C)C3CCC(C4CCCC5C(C)CCC(C)C54)CC3C2C)C(C)C2CC(C3CCCC4C(C)CCC(C)C43)CCC12 OC1CC(C2CC(O)C3CCC(C4CCCC5C(O)CCC(O)C54)CC3C2O)C(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12 O=C1C=C(C2=CC(=O)c3ccc(-c4cccc5c4C(=O)C=CC5=O)cc3C2=O)C(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21 O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1;cO;O=C1C=CC(=O)cc1 IMPPAT3_PHYID008695 CID_22296838 Marsformosanone marsformosanone|Marsformosanone CID_22296838 ZINC000137435387 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC=C[C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H46O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9-10,19-20,22,25H,11-18H2,1-8H3/t19-,20+,22+,25+,27-,28+,29-,30-/m1/s1 AWUHBUKNSPYYTJ-JBPVSEGESA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C3=CC=C4C5CCCCC5CCC4C3CCC2C1 CC1=CC=C(C)CC1;CC(=O)C IMPPAT3_PHYID008696 CID_7092583 Peregrinol peregrinol CID_7092583 CHEBI:145550 ZINC000004081326 OC/C=C(/CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C OC/C=C/CC[C@@]O)[C@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))\C InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1 XFADQGUJWIMYJI-UEHSRLBXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;C/C=C(/C)C IMPPAT3_PHYID008697 CID_14033983 Karanjachromene karanjachromene|pongaflavone|Karanjachromene|Pongaflavone|pongaflavone [2, 2-dimethylpyrano(5',6',8,7)methoxyflavone] CID_14033983 CHEMBL2204384 ZINC000031164835 COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccccc1 COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6 InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3 QCLBGWSAIHOGCA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cOC;coc;c=O;cC=CC IMPPAT3_PHYID008698 CID_11200524 Diosindigo B diosindigo b CID_11200524 ZINC000015121605 SCHEMBL11919735 COC1=C/C(=C\2/C=C(OC)c3c(C2=O)cc(cc3O)C)/C(=O)c2c1c(O)cc(c2)C COC=C/C=C/C=COC))ccC/6=O))cccc6O)))C))))))))/C=O)cc6cO)ccc6)C InChI=1S/C24H20O6/c1-11-5-15-21(17(25)7-11)19(29-3)9-13(23(15)27)14-10-20(30-4)22-16(24(14)28)6-12(2)8-18(22)26/h5-10,25-26H,1-4H3/b14-13+ HVSMANGMDQFHLH-BUHFOSPRSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1C OC1C2CCCCC2CCC1C1CCC2CCCCC2C1O O=C1C(=C2C=Cc3ccccc3C2=O)C=Cc2ccccc21 COC1=C/C(=C2/C=C(OC)ccC2=O)C(=O)cc1;cO IMPPAT3_PHYID008699 CID_633060 [2,2'-Binaphthalene]-1,1',4,4'-tetrone, 5,5'-dihydroxy-7,7'-dimethyl- biramentaceone|biramentaceone CID_633060 SCHEMBL11919738 Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)C1=CC(=O)c2c(C1=O)cc(cc2O)C CcccO)ccc6)C=O)C=CC6=O)))C=CC=O)ccC6=O))cccc6O)))C InChI=1S/C22H14O6/c1-9-3-13-19(15(23)5-9)17(25)7-11(21(13)27)12-8-18(26)20-14(22(12)28)4-10(2)6-16(20)24/h3-8,23-24H,1-2H3 WZWDIPBLRMIRHM-UHFFFAOYSA-N CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 cO;O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1 IMPPAT3_PHYID008700 CID_13653327 Maslinic acid methyl ester methyl maslinate|2α,3β-dihydroxy-28-carbomethoxy-olean-12-ene (maslinic acid methyl ester)|maslinic acid,methyl ester CID_13653327 CHEMBL202346 ZINC000028568752 COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O))))))))))))))C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1 OTDUGESKRJHFHR-SUXCAEKLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID008701 CID_287064 Methyl 3,4-dihydroxybenzoate methyl 3,4-dihydroxybenzoate|methyl protocatechuate|Methyl 3,4-dihydroxybenzoate|protocatechuic acid methyl ester CID_287064 CHEMBL486027 CHEBI:132366 ZINC000000405329 G72J90268X SCHEMBL38624 MolPort-002-461-939 COC(=O)c1ccc(c(c1)O)O COC=O)cccccc6)O))O InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 CUFLZUDASVUNOE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID008702 CID_13468236 6-Hydroxy-5-methoxy-2-methyl-1,4-naphthoquinone 2-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone|2-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone|2(or)3-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone(diomelquinone a)|2(or)3-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone(diomelquinone a) CID_13468236 ZINC000013335079 COc1c(O)ccc2c1C(=O)C=C(C2=O)C COccO)cccc6C=O)C=CC6=O))C InChI=1S/C12H10O4/c1-6-5-9(14)10-7(11(6)15)3-4-8(13)12(10)16-2/h3-5,13H,1-2H3 SGQDPZUGBQAVHM-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 cOC;cO;CC1=CC(=O)ccC1=O IMPPAT3_PHYID008703 CID_10111 Methylguanidine methylguanidine CID_10111 CHEBI:16628 ZINC000004658576 5L0H5Q9VAG SCHEMBL181641 CN=C(N)N CN=CN)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N CN=C(N)N IMPPAT3_PHYID008704 CID_763 Glycocyamine guanidinoacetic acid CID_763 CHEMBL281593 CHEBI:57742 ZINC000000895314 GO52O1A04E SCHEMBL33970 MolPort-046-068-948 OC(=O)CN=C(N)N OC=O)CN=CN)N InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N CC(=O)O;CN=C(N)N IMPPAT3_PHYID008705 CID_500 4-Guanidinobutyric acid γ-guanidinobutyric acid CID_500 CHEMBL21157 CHEBI:86564 ZINC000001532820 15ADP48O8Q SCHEMBL33717 MolPort-003-935-409 OC(=O)CCCN=C(N)N OC=O)CCCN=CN)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N CC(=O)O;CN=C(N)N IMPPAT3_PHYID008706 CID_439918 Guanidinosuccinic acid guanidinosuccinic acid CID_439918 CHEBI:17072 ZINC000004096031 SCHEMBL4099868 MolPort-046-683-357 OC(=O)C[C@@H](C(=O)O)N=C(N)N OC=O)C[C@@H]C=O)O))N=CN)N InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-N CC(=O)O;CN=C(N)N IMPPAT3_PHYID008707 CID_11355930 8-Methoxy-3-methylnaphthalen-1-ol 3-methyl-8-methoxy-1-naphthol|3-methyl-8-methoxy-1-naphthol CID_11355930 CHEMBL2071228 COc1cccc2c1c(O)cc(c2)C COcccccc6cO)ccc6)C InChI=1S/C12H12O2/c1-8-6-9-4-3-5-11(14-2)12(9)10(13)7-8/h3-7,13H,1-2H3 IJJNDUUHBYEDNU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC;cO IMPPAT3_PHYID008708 CID_618938 Yerrinquinone yerrinquinone|Yerrinquinone CID_618938 ZINC000014886769 COC1=CC(=O)c2c(C1=O)c(O)cc(c2OC)C(=O)OC COC=CC=O)ccC6=O))cO)ccc6OC)))C=O)OC InChI=1S/C14H12O7/c1-19-9-5-8(16)11-10(12(9)17)7(15)4-6(13(11)20-2)14(18)21-3/h4-5,15H,1-3H3 IQNNCIUGIWEXCC-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=CC(=O)ccC1=O;cO;cOC;cC(=O)OC IMPPAT3_PHYID008709 CID_11080733 Allobetulin allobetulin CID_11080733 CHEMBL496855 CHEBI:79776 ZINC000004073919 SCHEMBL5794507 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(C)(C)CC3)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]OC5))CC)C)CC6)))))))))))))C)))))C InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 BZNIIOGSANMIET-HWNNWUPFSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)C23 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23 CO;COC IMPPAT3_PHYID008710 CID_9928360 Microphyllone microphyllone|Microphyllone CID_9928360 ZINC000014594117 CC(=CC[C@]12C(=O)C=CC(=O)[C@]32CC(=C[C@@H]1c1c3c(O)ccc1O)C)C CC=CC[C@@]C=O)C=CC=O)[C@@]6CC=C[C@@H]%10cc7cO)ccc6O)))))))))C)))))))))))C InChI=1S/C22H22O4/c1-12(2)8-9-21-14-10-13(3)11-22(21,18(26)7-6-17(21)25)20-16(24)5-4-15(23)19(14)20/h4-8,10,14,23-24H,9,11H2,1-3H3/t14-,21-,22-/m1/s1 PDQBHONFOHDGLI-KHIBUBOWSA-N CC1CCC(C)C23CCCC(C4CCCCC42)C13 OC1CCC(O)C23CCCC(C4CCCCC42)C13 O=C1C=CC(=O)C23CC=CC(c4ccccc42)C13 CC=C(C)C;O=C1C=CC(=O)CC1;CC(C)=CC;cO IMPPAT3_PHYID008711 CID_9898760 Esculentic acid esculentic acid|Esculentic acid CID_9898760 CHEMBL1773214 CHEBI:67950 ZINC000071297050 SCHEMBL5795855 MolPort-035-706-443 OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C OC[C@]C)[C@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1 JXSVIVRDWWRQRT-SVOQGVCWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008712 CID_12315473 Serjanic acid serjanic acid|Serjanic acid CID_12315473 ZINC000039205938 SCHEMBL1050528 COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C31H48O5/c1-26(2)21-10-13-30(6)22(28(21,4)12-11-23(26)32)9-8-19-20-18-27(3,25(35)36-7)14-16-31(20,24(33)34)17-15-29(19,30)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27-,28-,29+,30+,31-/m0/s1 BZXSGMYHHGCPEN-RUUKHNDOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008713 CID_12312688 Makisteron-A 24-epimakisterone a CID_12312688 ZINC000255219644 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H](C(O)(C)C)C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]C[C@@H]CO)C)C))C)))O))O)C))))))C InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 IJRBORPEVKCEQD-TUVIPRGISA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008714 CID_13889301 24(28)-Dehydromakisterone A 24(28)-dehydromakisterone|24(28)-dehydromakisterone a|24(28)-dehydromakisterone A CID_13889301 CHEMBL3794280 ZINC000096014870 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CC(=C)C(O)(C)C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]CC=C)CO)C)C))))O))O)C))))))C InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 XTSYLJLNVWBIFH-IJYGRGDZSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C;C=C(C)C IMPPAT3_PHYID008715 CID_12312690 Makisterone A makisterone a|Makisterone A CID_12312690 CHEMBL255034 CHEBI:80775 ZINC000030731581 MolPort-044-561-113 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@H](C(O)(C)C)C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]C[C@H]CO)C)C))C)))O))O)C))))))C InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 IJRBORPEVKCEQD-JMQWOFAPSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008716 CID_13878342 Phytolaccagenic acid phytolaccagenic acid|Phytolaccagenic acid CID_13878342 4L8N263YKD SCHEMBL866348 COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)C(=O)O COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))))C=O)O InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 YAGYBNOEVSEGSL-HGDAMUQJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008717 CID_441836 Pterosterone pterosterone CID_441836 CHEMBL2087151 CHEBI:8629 O[C@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O O[C@H]CC)C))C[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 UMMBJCYNGLCGEF-OAUIFJKNSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID008718 CID_101691097 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid butyroside c CID_101691097 OC[C@]1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)C)C OC[C@]C)[C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@@H]O)C[C@][C@H]6[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C InChI=1S/C58H92O28/c1-21-30(64)32(66)36(70)48(79-21)82-41-28(63)19-77-47(39(41)73)81-40-22(2)80-49(38(72)35(40)69)84-43-31(65)27(62)18-78-51(43)86-52(76)58-13-11-53(3,4)15-24(58)23-9-10-29-54(5)16-26(61)45(85-50-37(71)33(67)34(68)42(83-50)46(74)75)55(6,20-59)44(54)25(60)17-57(29,8)56(23,7)12-14-58/h9,21-22,24-45,47-51,59-73H,10-20H2,1-8H3,(H,74,75)/t21-,22-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1 OMFMRYFFZXXOPU-NHVOMZCTSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID008719 CID_101632304 Butyroside A butyroside a CID_101632304 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)CO)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)C OC[C@@H]O[C@H][C@@H][C@H]5O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H][C@@H][C@H]5O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))CO))))))))))))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C57H92O27/c1-23-39(80-47-38(71)40(30(19-60)79-47)81-49-43(72)57(74,21-62)22-75-49)35(68)37(70)45(76-23)82-41-33(66)29(18-59)78-48(41)84-50(73)56-12-10-51(2,3)14-25(56)24-8-9-31-52(4)15-27(64)44(83-46-36(69)34(67)32(65)28(17-58)77-46)53(5,20-61)42(52)26(63)16-55(31,7)54(24,6)11-13-56/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,52+,53-,54+,55+,56-,57+/m0/s1 HLCIMXFNAFPHQY-XGBJVIJQSA-N CC(CC1CCCC1CC1CCC(CC2CCC(CC3CCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCC1OC1CCC(OC2CC(OC3CCCO3)CO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCC1OC1CCC(OC2CC(OC3CCCO3)CO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID008720 CID_101632305 Butyroside B butyroside b CID_101632305 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)[C@H](O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C57H92O28/c1-22-39(81-45-38(72)40(28(64)18-76-45)82-49-43(73)56(75,20-60)21-78-49)35(69)37(71)46(79-22)83-41-32(66)27(63)17-77-48(41)85-50(74)57-11-10-51(2,3)12-24(57)23-8-9-30-52(4)13-26(62)44(84-47-36(70)34(68)33(67)29(16-58)80-47)53(5,19-59)42(52)25(61)14-55(30,7)54(23,6)15-31(57)65/h8,22,24-49,58-73,75H,9-21H2,1-7H3/t22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,52+,53-,54+,55+,56+,57+/m0/s1 KGASGDAHIPOLIY-WAGVCULYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID008721 CID_179637 Mi-saponin A mi-saponin a|3-O-β-D-glucopyranosyl-28-O [α-L-rhamnopyranosyl (1→3)-β-D-xylo-pyranosyl (1→4)-α-L-rhamno- pyranosyl (1→2)-α-L-arabino-pyranosyl]-protobassic acid(Mi-saponin A)|3-o-β-d-glucopyranosyl-28-o [α-l-rhamnopyranosyl (1→3)-β-d-xylo-pyranosyl (1→4)-α-l-rhamno- pyranosyl (1→2)-α-l-arabino-pyranosyl]-protobassic acid(mi-saponin a)|Mi-saponin A|mi-saponins a CID_179637 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)[C@H](O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H94O27/c1-22-32(65)35(68)38(71)48(78-22)82-43-29(64)20-76-47(41(43)74)81-42-23(2)79-49(40(73)37(42)70)83-44-33(66)28(63)19-77-51(44)85-52(75)58-13-11-53(3,4)15-25(58)24-9-10-31-54(5)16-27(62)46(84-50-39(72)36(69)34(67)30(18-59)80-50)55(6,21-60)45(54)26(61)17-57(31,8)56(24,7)12-14-58/h9,22-23,25-51,59-74H,10-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1 CQUSHZSCDGSFBF-NBHXUDFYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID008722 CID_73242191 (4R)-2beta,3beta,23-trihydroxy-oleana-5,12-dien-28-oic acid bassic acid CID_73242191 ZINC000169636603 OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@@]2(C1=CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@@H]O)C[C@@]C6=CC[C@@][C@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22-,23-,26+,27-,28+,29+,30-/m0/s1 FJGGNIPUSLFYJJ-NIOQJKBVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CC=C3C4CCCCC4CCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008723 CID_101614437 methyl (1S,4aR,6S,7R,7aR)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate cantleyoside CID_101614437 O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@@H]2[C@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@@H][C@H][C@H]5C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C33H46O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,6,10-15,18-27,30-33,35-42H,1,5,7-9H2,2-3H3/t12-,13+,14-,15-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27+,30-,31-,32-,33-/m0/s1 GXXXVFMBJGIYPK-WZNKJWLISA-N CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCC(CC2CCCCC2)CC1 OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCC(OC2CCCCO2)OC1 O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)C1=COC(OC2CCCCO2)CC1 CC=O;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID008724 CID_11556805 Scabioside C scabioside CID_11556805 CHEMBL466974 ZINC000095615469 OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CO[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 KAYMPWXMHIUNGC-XFZWHKAKSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008725 CID_441381 Saponarin isovitexin-7-o-glucoside|saponarin|Isovitexin-7-O-glucoside|Saponarin|saponarin (7-o-beta-d-glucopyranosyl-6-c-beta-d-glucopyranosyl apigenin) CID_441381 CHEBI:75439 ZINC000004097454 3081Z76OX9 SCHEMBL2489122 MolPort-039-339-115 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 HGUVPEBGCAVWID-KETMJRJWSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;coc;c=O;COC IMPPAT3_PHYID008726 CID_14284436 Akebia saponin d akebia saponin d CID_14284436 CHEMBL4521246 ZINC000252480685 MolPort-039-052-285 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 CCRXMHCQWYVXTE-HMRSNRLKSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID008727 CID_57399039 Dipsacussaponin A dipsacus saponin a CID_57399039 CHEMBL1910844 CHEBI:69374 ZINC000095549060 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1 JZJSMQHXFBDMBB-RTQWZQBFSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID008728 CID_3081325 Dipsacus saponin B dipsacus saponin b CID_3081325 OC[C@H]1O[C@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@H]CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O[C@H]CC[C@]CC6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,27+,28+,29+,30-,31?,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45-,46+,47+,48-,49-,50+,51-,52-,55-,56?,57+,58+,59-/m0/s1 XFQHPZLNJGZIIH-DELHDUSRSA-N C1CCC(CC2CCCCC2CC2C(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC(CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)C(OC5CCCCO5)C4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@H](C)OC;CO[C@@H](OC)C;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008729 CID_3083455 Dipsacus saponin C dipsacus saponin c CID_3083455 OC[C@H]1O[C@@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72)30(20-65)87-55)49(40(73)31(21-66)88-57)92-52-44(77)38(71)29(68)22-83-52/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28+,29+,30+,31+,32-,33?,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,60-,61?,62+,63+,64-/m0/s1 DZWAZSYNHVCJRX-CZMUHZJFSA-N C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3C(OC4CCCCO4)COC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)C(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008730 CID_10895555 Dammarenediol II dammarenediol iis|dammarenediol-iis|(20s)-dammer-24-ene-3beta,20-diol|dammarenediol|dammarenediol ii|Dammarenediol|Dammarenediol II|dammarenediol-ii CID_10895555 CHEMBL478945 CHEBI:62416 ZINC000005158745 SCHEMBL6702114 MolPort-035-706-357 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 NLHQJXWYMZLQJY-TXNIMPHESA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID008731 CID_3213 Ellipticine ellipticine|Ellipticine CID_3213 CHEMBL123 CHEBI:4776 ZINC000001846592 117VLW7484 SCHEMBL138079 MolPort-001-839-649 Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C Ccccnccc6ccc%10cccccc6[nH]9)))))))))C InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 CTSPAMFJBXKSOY-UHFFFAOYSA-N C1CCC2CC3C(CC2C1)CC1CCCCC13 C1CCC2C(C1)NC1CC3CCNCC3CC12 c1ccc2c(c1)[nH]c1cc3ccncc3cc12 c[nH]c;cnc IMPPAT3_PHYID008732 CID_5319891 Moracin H moracin h|Moracin H CID_5319891 CHEMBL3397395 ZINC000014610063 COc1cc2OCC(=CCc2c2c1cc(o2)c1cc(O)cc(c1)O)C COcccOCC=CCc7cc%11cco5)cccO)ccc6)O)))))))))))))C InChI=1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3 QRLJHLHVDMQXPO-UHFFFAOYSA-N C1CCC(C2CC3CCC4CCCCCC4C3C2)CC1 C1CCC(C2CC3CCC4OCCCCC4C3O2)CC1 C1=CCc2c(ccc3cc(-c4ccccc4)oc23)OC1 cOC;CC=C(C)C;coc;cO IMPPAT3_PHYID008733 CID_6451579 Costic acid costic acid|costic acid CID_6451579 CHEMBL486398 ZINC000033985877 6109CN8DDD MolPort-035-706-217 C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C C=CCCC[C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1 UJQGVDNQDFTTLZ-VNHYZAJKSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C;C=C(C)C(=O)O IMPPAT3_PHYID008734 CID_13817985 8-Epiinuviscolide Epiinuviscolide, 8- CID_13817985 CHEMBL1911141 CHEBI:69344 ZINC000028539272 C=C1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O C=CC=O)O[C@H][C@@H]5C[C@@H][C@@H]C=C)C7))CC[C@@]5C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15-/m1/s1 GTYUWNQOOLJZBM-FTQJZPFOSA-N CC1CC2CC(C)C3CCCC3CC2C1C CC1CC2OC(O)C(C)C2CC2CCCC12 C=C1CC2OC(=O)C(=C)C2CC2CCCC12 C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID008735 CID_11043090 Graveolide graveolide|Graveolide CID_11043090 CHEMBL1911138 CHEBI:69338 ZINC000031165899 MolPort-001-742-423 C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@@H]C%10)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 DCKYPAZZUYXYTC-SCGWIAOYSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3CCC(=O)C3CC12 C=C1CCOC1=O;CC(=O)C IMPPAT3_PHYID008736 CID_176489 Inuviscolide inuviscolide CID_176489 CHEMBL521960 CHEBI:69345 ZINC000006067341 SCHEMBL12476693 C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O C=CC=O)O[C@@H][C@@H]5C[C@@H][C@@H]C=C)C7))CC[C@@]5C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1 GTYUWNQOOLJZBM-XLFUENPSSA-N CC1CC2CC(C)C3CCCC3CC2C1C CC1CC2OC(O)C(C)C2CC2CCCC12 C=C1CC2OC(=O)C(=C)C2CC2CCCC12 C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID008737 CID_10922464 Isocostic acid isocostic acid|Isocostic acid CID_10922464 CHEMBL371833 ZINC000015206697 MolPort-035-706-224 OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C OC=O)C=C)[C@@H]CC[C@@]C=CC)CCC6))))C6))C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1 SGZOYHLQNUSAIL-IUODEOHRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C(=O)O;CC(=C(C)C)C IMPPAT3_PHYID008738 CID_12313901 Padmatin padmatin|Padmatin CID_12313901 ZINC000014643615 MolPort-001-740-727 COc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O COcccO[C@H]cccccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 MRPJBTFHICBFNE-JKSUJKDBSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID008739 CID_155173 Tomentosin tomentosin|Tomentosin CID_155173 CHEMBL1164483 CHEBI:9631 ZINC000004098195 SCHEMBL12476412 CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C CC=O)CCC=CC[C@H][C@@H]C[C@@H]7C)))OC=O)C5=C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 AVFIYMSJDDGDBQ-CUOATXAZSA-N CC1CC2CCCCCC2C1C CC1C(O)OC2CCCCCC21 C=C1C(=O)OC2CCC=CCC12 CC(C)=O;CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID008740 CID_15109105 4H-Tomentosin tomentosin, 4h- CID_15109105 CHEMBL1912056 CC(CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)O CCCCC=CC[C@H][C@@H]C[C@@H]7C)))OC=O)C5=C)))))))))))O InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10?,13+,14+/m0/s1 KQEADOUDJYBGFC-AIHGEPKZSA-N CC1CC2CCCCCC2C1C CC1C(O)OC2CCCCCC21 C=C1C(=O)OC2CCC=CCC12 CC=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID008741 CID_535068 8-(1-Methylethylidene)bicyclo[5.1.0]octane 8-(1-methylethylidene)bicyclo [5.1.0] octane CID_535068 CC(=C1C2C1CCCCC2)C CC=CCC3CCCCC7))))))))C InChI=1S/C11H18/c1-8(2)11-9-6-4-3-5-7-10(9)11/h9-10H,3-7H2,1-2H3 RAROQJZQARUXBD-UHFFFAOYSA-N CC1C2CCCCCC12 CC1C2CCCCCC12 C=C1C2CCCCCC12 CC(C)=C1CC1 IMPPAT3_PHYID008742 CID_522161 p-Mentha-1(7),2-dien-8-ol p-mentha1.7,2diene 8-ol|p-mentha-1(7),2-dien-8-ol (β-phellandren-8-ol) CID_522161 SCHEMBL12775465 CC(C1CCC(=C)C=C1)(O)C CCCCCC=C)C=C6))))))O)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,9,11H,1,5,7H2,2-3H3 YGYSWSPXSCQPRC-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC;CO IMPPAT3_PHYID008743 CID_10102 (1S,5S,8S)-4,4,8-Trimethyltricyclo[6.3.1.01,5]dodec-2-ene clovene CID_10102 C[C@]12CCC[C@@]3(C2)[C@@H](CC1)C(C=C3)(C)C C[C@@]CCC[C@@]C6)[C@@H]CC8))CC=C5))C)C InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14-,15+/m0/s1 MKZIRHIVARSBHI-AEGPPILISA-N C1CC2CCC3CCCC3(C1)C2 C1CC2CCC3CCCC3(C1)C2 C1=CC23CCCC(CCC2C1)C3 CC=CC IMPPAT3_PHYID008744 CID_68473438 alpha-Damascenone alpha-damascenone|α-damascenone|(e)-α-damascenone|(e)-β- damascenone|(e)−β−damascenone CID_68473438 38EN0KQ56X SCHEMBL3002852 C/C=C/C(=O)C1C(=CC=CC1(C)C)C C/C=C/C=O)CC=CC=CC6C)C)))))C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+ JGBBQKAJVHEQJM-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C/C=C/C(C)=O;CC1=CC=CCC1 IMPPAT3_PHYID008745 CID_7269958 (1R,2R)-2,4-dimethylcyclohex-3-ene-1-carbaldehyde trans-vetrocitral c CID_7269958 ZINC000004524379 SCHEMBL21875774 C[C@@H]1C=C(C)CC[C@H]1C=O C[C@@H]C=CC)CC[C@H]6C=O InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1 MZZRKEIUNOYYDF-BDAKNGLRSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC(=CC)C IMPPAT3_PHYID008746 CID_12454901 4-(4-Methyl-cyclohex-3-enyl)-pent-3-en-2-one vestitenone|(E)-4-(4-Methylcyclohex-3-en-1-yl)pent-3-en-2-one CID_12454901 CC(=O)/C=C(/C1CCC(=CC1)C)\C CC=O)/C=C/CCCC=CC6))C)))))\C InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+ SSDLCRAPQKJETK-CSKARUKUSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008747 CID_240122 Guaiol acetate gluacol acetate|glucacolacetate|guaiol acetate|guaiol acetate|Guaiol acetate CID_240122 CHEBI:173881 ZINC000004578920 4J2P61VYV9 SCHEMBL1666524 CC(=O)OC([C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)(C)C CC=O)OC[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5)))))C)))))C)C InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1 DRFSOBZVMGLICQ-SGMGOOAPSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2=C(CC1)CCC2 COC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID008748 CID_91999216 (4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene-1-carbaldehyde β-bisabolenal CID_91999216 O=CC1=CC[C@H](CC1)C(=C)CCC=C(C)C O=CC=CC[C@H]CC6))C=C)CCC=CC)C InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,11,15H,3-4,6,8-10H2,1-2H3/t15-/m1/s1 JZLKKMAUZMMUMS-OAHLLOKOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C=O)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID008749 CID_6430792 8-Isobutyryloxy isobornyl isobutyrate 8-(isobutyryloxy)isobornyl isobutyrate|8-isobutyryloxy isobornyl isobutyrate|8-isobutyryloxy isobornyl-isobutyrate CID_6430792 CC(C(=O)OCC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)C(C)C)C CCC=O)OCCC)[C@H]CC[C@]5C)[C@@H]C6)OC=O)CC)C)))))))))))))C InChI=1S/C18H30O4/c1-11(2)15(19)21-10-18(6)13-7-8-17(18,5)14(9-13)22-16(20)12(3)4/h11-14H,7-10H2,1-6H3/t13-,14+,17+,18?/m0/s1 TYRVJKXVESQUNB-MJKDJBKUSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O;CC(=O)OC IMPPAT3_PHYID008750 CID_13944074 11,13-Dihydroivalin 11,13-dihydroivalin CID_13944074 CHEMBL2332646 ZINC000095589870 MolPort-035-706-562 O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C O[C@H]CC=C)[C@H][C@@]C6)C)C[C@@H][C@H]C6)[C@@H]C=O)O5))C InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1 FPEGOJNBPHXMRU-GGZSWOCBSA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2CC3OC(=O)CC3CC12 CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID008751 CID_13995524 2alpha-Hydroxycostic acid 2-hydroxycostic acid|2α-hydroxycostic acid CID_13995524 ZINC000005539941 O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C(=O)O O[C@H]CC=C)[C@H][C@@]C6)C)CC[C@H]C6)C=C)C=O)O InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13+,15+/m1/s1 OJYAVFSVHFLUKN-OSFYFWSMSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C;C=C(C)C(=O)O IMPPAT3_PHYID008752 CID_14633051 1beta-Hydroxycostic acid 1β-hydroxycostic acid CID_14633051 ZINC000095912002 C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C)O C=CCC[C@H][C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C))O InChI=1S/C15H22O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13-,15-/m1/s1 GQPJZGWMHPSVIQ-QVHKTLOISA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C;C=C(C)C(=O)O;CO IMPPAT3_PHYID008753 CID_5491808 Isorhamnetin 3-O-robinobioside isorhamnetin-3-o-robinobioside CID_5491808 CHEBI:132898 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10OCO[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28?/m0/s1 UIDGLYUNOUKLBM-IDQQZYJHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cOC(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID008754 CID_12310372 Hautriwaic acid hautriwaic acid|Hautriwaic acid CID_12310372 ZINC000039205618 MolPort-039-338-295 OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C OC[C@@]CC[C@H][C@][C@H]6CCC=C%10C=O)O)))))))C)CCcccoc5))))))))C InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1 PHKSUFCCGLWIMC-SIKIZQCASA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2CC1 CO;CC=C(C(=O)O)C;coc IMPPAT3_PHYID008755 CAS_84294-77-9 Aliarin aliarin OCC(CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C OCCCCcccccc6O))))cocccO)ccc6c=O)c%10OC)))))O))OC)))))))))))))C InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3 VLVYYPSDJMDDBM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CO;cO;coc;c=O;cOC IMPPAT3_PHYID008756 CID_26195174 Viscosol viscosol|Viscosol CID_26195174 ZINC000014648346 COc1ccc(cc1CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC COcccccc6CC=CC)C))))))cocccO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C23H24O7/c1-12(2)6-7-13-10-14(8-9-16(13)27-3)21-23(29-5)20(26)18-17(30-21)11-15(24)22(28-4)19(18)25/h6,8-11,24-25H,7H2,1-5H3 NVPPDJQPJXYMLK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;CC=C(C)C;coc;cO;c=O IMPPAT3_PHYID008757 CID_20055932 (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylic acid dodonic acid CID_20055932 O[C@H]1C=C[C@@]2([C@]3([C@H]1[C@@](C)(CCc1cocc1)[C@H](C)CC3)C2)C(=O)O O[C@H]C=C[C@@][C@][C@H]6[C@@]C)CCccocc5)))))))[C@H]C)CC6)))))C3))C=O)O InChI=1S/C20H26O4/c1-13-3-8-19-12-20(19,17(22)23)9-5-15(21)16(19)18(13,2)7-4-14-6-10-24-11-14/h5-6,9-11,13,15-16,21H,3-4,7-8,12H2,1-2H3,(H,22,23)/t13-,15+,16-,18+,19+,20+/m1/s1 OUXWXNAPFVZXLX-LBXNTXCASA-N C1CCC(CCC2CCCC34CC3CCCC24)C1 C1CC2CC23CCCC(CCC2CCOC2)C3C1 C1=CC2CC23CCCC(CCc2ccoc2)C3C1 CO;CC=CC;coc;CC(=O)O IMPPAT3_PHYID008758 CID_21636448 21beta-O,22alpha-O-Diangeloylbarringtogenol C 21,22-diangeloyl-barringtogenol-c CID_21636448 CHEMBL1094676 ZINC000049793251 C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)C(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)C[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)/C C/C=C\C=O)O[C@H][C@H]OC=O)/C=C\C))/C))))CC)C)C[C@@H][C@@]6CO))[C@H]O)C[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))))))))/C InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1 UWVCGANXBDMPOF-MUGRVRNSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 C/C=C(/C)C(=O)OC;CO;CC=C(C)C IMPPAT3_PHYID008759 CID_3913820 4H-1-Benzopyran-4-one, 2-(3-furanyl)- 4h-1-benzopyran-4-one CID_3913820 ZINC000001506285 SCHEMBL13855896 O=c1cc(oc2c1cccc2)c1cocc1 O=cccocc6cccc6)))))))ccocc5 InChI=1S/C13H8O3/c14-11-7-13(9-5-6-15-8-9)16-12-4-2-1-3-10(11)12/h1-8H LGUHQIOUFDSZTE-UHFFFAOYSA-N CC1CC(C2CCCC2)CC2CCCCC12 OC1CC(C2CCOC2)OC2CCCCC12 O=c1cc(-c2ccoc2)oc2ccccc12 c=O;coc IMPPAT3_PHYID008760 CID_5318355 5-Hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 3,4,6,7-tetra-me ether-3,4,5,6,7-pentahydroxyflavone CID_5318355 CHEMBL521934 ZINC000006018463 SCHEMBL5073336 COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O))OC InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3 ADNCDMHZHONBRR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID008761 CID_70696494 Blumeatin blumeatin CID_70696494 CHEMBL2037158 CHEBI:174887 ZINC000014728401 FYN981DTL9 MolPort-035-706-525 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)cc(c1)O COcccO[C@@H]CC=O)c6cc%10)O)))))cccO)ccc6)O InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 YEYLMQKEGSQNGZ-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID008762 CID_5469447 Strictic acid strictic acid|Strictic acid CID_5469447 CHEMBL1973570 ZINC000005839393 C=C1CC[C@@H](C)[C@@](C)(C/C=C\C=C/1\C(=O)O)CCc1cocc1 C=CCC[C@@H]C)[C@@]C)C/C=C\C=C/%10\C=O)O)))))))CCccocc5 InChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1 PHJADXZUQNOLEH-VEUUUYJLSA-N CC1CCCCCC(CCC2CCCC2)CCC1 CC1CCCCCC(CCC2CCOC2)CCC1 C=C1C=CC=CCC(CCc2ccoc2)CCC1 C=C(C)/C(C(=O)O)=C\C=C/C;coc IMPPAT3_PHYID008763 CID_5281695 Santin santin CID_5281695 CHEMBL161957 CHEBI:9024 SCHEMBL82415 COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC COcccccc6))cocccO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3 DWZAJFZEYZIHPO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID008764 CID_5273569 Fraxetin fraxetin|Fraxetin CID_5273569 CHEMBL54909 CHEBI:5169 ZINC000000113309 CD3GD44O3K SCHEMBL43472 MolPort-001-683-945 COc1cc2ccc(=O)oc2c(c1O)O COcccccc=O)oc6cc%10O))O InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 HAVWRBANWNTOJX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc;cO IMPPAT3_PHYID008765 CID_3037329 Dehydrotectol dehydrotectol|dehydrotectol|Dehydrotectol CID_3037329 ZINC000104967861 O=C1/C(=C/2\C3=C(OC(C=C3)(C)C)c3c(C2=O)cccc3)/C2=C(c3c1cccc3)OC(C=C2)(C)C O=C/C=C\C=COCC=C6))C)C)))ccC\6=O))cccc6)))))))))/C=Ccc6cccc6))))))OCC=C6))C)C InChI=1S/C30H24O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16H,1-4H3/b24-23+ WEZUNBBCEAASKT-WCWDXBQESA-N CC1C2CCCCC2C2CCCCC2C1C1C(C)C2CCCCC2C2CCCCC21 OC1C2CCCCC2C2OCCCC2C1C1C(O)C2CCCCC2C2OCCCC21 O=C1C(=C2C(=O)c3ccccc3C3=C2C=CCO3)C2=C(OCC=C2)c2ccccc21 O=C1ccC2=C(C=CCO2)/C1=C1\C(=O)ccC2=C1C=CCO2 IMPPAT3_PHYID008766 CID_5282761 cis-Vaccenic acid cis-11-octadecenoic acid CID_5282761 CHEMBL1236642 CHEBI:50464 ZINC000014881303 400K7322UW SCHEMBL97463 MolPort-003-959-881 CCCCCC/C=C\CCCCCCCCCC(=O)O CCCCCC/C=C\CCCCCCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- UWHZIFQPPBDJPM-FPLPWBNLSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID008767 CID_44257629 Chrysin 7-rutinoside chrysin 7-rutinoside|chrysin-7-rutinoside CID_44257629 SCHEMBL7198678 OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6 InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-18-21(31)23(33)25(35)27(40-18)38-13-7-14(28)19-15(29)9-16(39-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-28,30-35H,10H2,1H3/t11?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 QNFMEZGAYVOUCH-KSEFBQTESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;cO;coc IMPPAT3_PHYID008768 CID_102208339 Chrysin 7-glucoside chrysin 7-glucoside|chrysin 7-glucoside CID_102208339 ZINC000238738237 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6 InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-18-21(31)23(33)25(35)27(40-18)38-13-7-14(28)19-15(29)9-16(39-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-28,30-35H,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 QNFMEZGAYVOUCH-FMRDSFNFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;cO;coc IMPPAT3_PHYID008769 CID_162084 Medicagenic acid 3-O-beta-D-glucopyranoside medicagenic acid-3-o-glucopyranoside|Medicagenic acid-3-O-glucopyranoside|medicagenic acid-3-o-beta-d-glucopyranoside|medicagenic acid 3-o-β-d-glucopyranoside CID_162084 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C(C2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@]CC6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21-,22-,23?,24-,25+,26-,27+,28+,32-,33-,34-,35?,36+/m1/s1 XCHARIIIZLLEBL-GHKSOYFMSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID008770 CHEMSPIDER_27471568 Doremone A Doremone A COc1ccc2c(c1)OC(=O)[C@@]1(C2=O)[C@H](CC[C@@]1(C)C=C)C(C(=O)C(C=C(C)C)O)C COcccccc6)OC=O)[C@@]C6=O))[C@H]CC[C@@]5C)C=C)))))CC=O)CC=CC)C)))O)))C InChI=1S/C25H30O6/c1-7-24(5)11-10-18(15(4)21(27)19(26)12-14(2)3)25(24)22(28)17-9-8-16(30-6)13-20(17)31-23(25)29/h7-9,12-13,15,18-19,26H,1,10-11H2,2-6H3/t15?,18-,19?,24-,25+/m1/s1 NOGAHNFBOPPWOG-QSTBUICXSA-N CC1CC2CCCCC2C(C)C12CCCC2 OC1OC2CCCCC2C(O)C12CCCC2 O=C1Oc2ccccc2C(=O)C12CCCC2 cOC;cOC(=O)C;cC(=O)C;C=CC;CC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID008771 CID_14610867 Sesquicineol-2-one sesquicineol-2-one CID_14610867 CC(=CCCC1(C)OC2(C)CCC1CC2=O)C CC=CCCCC)OCC)CCC6CC6=O))))))))))))C InChI=1S/C15H24O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12H,5,7-10H2,1-4H3 IIQSZTVMBHAEKM-UHFFFAOYSA-N CC1CC2CCC1CC2 OC1CC2CCC1OC2 O=C1CC2CCC1OC2 CC=C(C)C;COC;CC(=O)C IMPPAT3_PHYID008772 CID_6438142 Otosenine tomentosine|othosenine|otosenine CID_6438142 CHEMBL511627 CHEBI:136467 Z999A1E7I4 MolPort-002-527-385 CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C CNCC[C@H]OC=O)[C@]O[C@H]3C)))C[C@H][C@@]C=O)OCC=CC%16))C%12=O))))))C)O))C InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1 CZQLULNMKQAIQL-GZSSMBGUSA-N CC1CCCC2(CC2)C(C)CC2CCCCCC(CC1)C2C OC1CCCC2(CO2)C(O)OC2CCNCCC(CO1)C2O O=C1CCCC2(CO2)C(=O)OC2CCNCC=C(CO1)C2=O CN(C)C;C[C@@H]1O[C@]1(C)C(=O)OC;COC(=O)C;CC=C(C)C(=O)C;CO IMPPAT3_PHYID008773 CID_5367146 2-Hydroxychalcone 2-hydroxychalcone CID_5367146 CHEMBL147067 ZINC000003894725 SCHEMBL626785 MolPort-000-156-316 O=C(c1ccccc1)/C=C/c1ccccc1O O=Ccccccc6))))))/C=C/cccccc6O InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+ UDOOPSJCRMKSGL-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 c/C=C/C(c)=O;cO IMPPAT3_PHYID008774 CID_5321954 Tilianin acacetin-7-o-glucoside|moldavoside|tilianin|Moldavoside|Tilianin CID_5321954 CHEMBL487018 ZINC000033834009 SCHEMBL2048512 MolPort-039-338-556 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 NLZCOTZRUWYPTP-MIUGBVLSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID008775 CID_6443047 (E)-oct-1-en-1-ol octenol CID_6443047 SCHEMBL29312 CCCCCC/C=C/O CCCCCC/C=C/O InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h7-9H,2-6H2,1H3/b8-7+ MDVPRIBCAFEROC-BQYQJAHWSA-N C/C=C/O IMPPAT3_PHYID008776 CID_6430725 Arteannuic alcohol cis-arteannuic alcohol|arteannuic alcohol(cis-)|Arteannuic alcohol CID_6430725 OCC(=C)[C@@H]1CC[C@@H](C2C1C=C(C)CC2)C OCC=C)[C@@H]CC[C@@H]CC6C=CC)CC6))))))C InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13?,14-,15?/m0/s1 CZSSHKCZSDDOAH-HQSMGLLHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID008777 CID_6436727 1,5,9-Trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene cedroxyde CID_6436727 SCHEMBL4615726 C/C/1=C\CCC2(C)OC2CC/C(=C/CC1)/C C/C=C\CCCC)OC3CC/C=C/CC\%13)))/C InChI=1S/C15H24O/c1-12-6-4-7-13(2)9-10-14-15(3,16-14)11-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3/b12-8+,13-7+ PAZWFUGWOAQBJJ-SWZPTJTJSA-N C1CCCCCC2CC2CCCC1 C1CCCCCC2OC2CCCC1 C1=CCCC2OC2CCC=CCC1 C/C=C(\C)C;CC1OC1(C)C IMPPAT3_PHYID008778 CID_5316761 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate agastachoside CID_5316761 ZINC000033830759 SCHEMBL4732080 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O COcccccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)33-14-7-15(26)20-16(27)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 KSWNCDDLOQQQKB-PFKOEMKTSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC;c=O;coc;cO;cO[C@@H](C)OC;COC(C)=O IMPPAT3_PHYID008779 CID_12309364 Drevogenin B drevogenin b CID_12309364 ZINC000255277556 CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1O)(C)[C@H](CC2)C(=O)C)O CC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6O))C)[C@H]CC5))C=O)C))))O InChI=1S/C23H34O6/c1-12(24)16-8-10-23(28)17-6-5-14-11-15(26)7-9-21(14,3)18(17)19(29-13(2)25)20(27)22(16,23)4/h5,15-20,26-28H,6-11H2,1-4H3/t15-,16+,17+,18+,19-,20+,21-,22-,23-/m0/s1 WPNDRNNDZTUDEL-MJNJLXEKSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C;CO;CC(C)=O IMPPAT3_PHYID008780 CID_102117121 (3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol drevogenin d CID_102117121 ZINC000255193761 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2[C@H](O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C InChI=1S/C21H34O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,11,13-18,22-26H,5-10H2,1-3H3/t11-,13+,14-,15-,16-,17+,18-,19+,20+,21+/m1/s1 AKJXQPQKJCNKKM-FTNGORQTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID008781 CID_12309368 Drevogenin P drevogenin p CID_12309368 ZINC000255204566 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H32O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,13-18,23-26H,5-10H2,1-3H3/t13-,14+,15+,16+,17-,18+,19-,20-,21-/m0/s1 CVHASQAGSWPYGV-VVTARLSHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID008782 CID_12311223 Marsectobiose pachybiose CID_12311223 ZINC000238737605 O=CC[C@H]([C@@H]([C@H](O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)OC O=CC[C@H][C@@H][C@H]O)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O)))))))OC InChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14+/m1/s1 ZCJHHFURBPUVPW-NCKBLKPWSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID008783 CID_102004635 Dregeoside A11 dregeoside a11 CID_102004635 MolPort-039-141-964 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C InChI=1S/C55H88O22/c1-24(2)19-37(59)74-50-48(71-29(7)58)40-33(55(64)18-16-32(25(3)57)54(50,55)9)14-13-30-20-31(15-17-53(30,40)8)72-38-21-34(65-10)45(26(4)68-38)75-39-22-35(66-11)46(27(5)69-39)76-52-44(63)49(67-12)47(28(6)70-52)77-51-43(62)42(61)41(60)36(23-56)73-51/h13,24,26-28,31-36,38-52,56,60-64H,14-23H2,1-12H3/t26-,27-,28-,31+,32-,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50-,51+,52+,53+,54+,55+/m1/s1 MFKBDIFPRYHKES-HEMDXRKRSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CC=C(C)C;CC(=O)OC;CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID008784 CID_102004570 Dregeoside Aa1 dregeoside aa1 CID_102004570 ZINC000261493098 MolPort-039-141-965 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C49H78O17/c1-23(2)19-35(52)64-45-43(62-28(7)51)38-32(49(55)18-16-31(24(3)50)48(45,49)9)14-13-29-20-30(15-17-47(29,38)8)63-36-21-33(56-10)41(26(5)59-36)65-37-22-34(57-11)42(27(6)60-37)66-46-40(54)44(58-12)39(53)25(4)61-46/h13,23,25-27,30-34,36-46,53-55H,14-22H2,1-12H3/t25-,26-,27-,30+,31-,32-,33+,34+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+/m1/s1 YBYQJMJCNJMYGM-MCMVXZTDSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CC=C(C)C;CC(=O)OC;CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID008785 CID_435773 Dregeoside AO1 dregeoside ao1 CID_435773 CHEMBL1996984 COC1CC(OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)OC1OC(CO)C(C(C1O)O)O)C)OC1C(OC)CC(OC1C)OC1CCC2(C(=CCC3C2C(OC(=O)C)C(OC(=O)CC(C)C)C2(C3(O)CCC2C(=O)C)C)C1)C COCCCOCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))OCOCCO))CCC6O))O))O)))))))))))))))))C)))OCCOC))CCOC6C)))OCCCCC=CCCC6COC=O)C)))COC=O)CCC)C)))))CC6O)CCC5C=O)C))))))C))))))))C6))C InChI=1S/C62H100O25/c1-27(2)21-42(66)83-57-55(80-33(8)65)46-37(62(71)20-18-36(28(3)64)61(57,62)10)16-15-34-22-35(17-19-60(34,46)9)81-43-23-38(72-11)51(29(4)76-43)84-44-24-39(73-12)52(30(5)77-44)85-45-25-40(74-13)53(31(6)78-45)86-59-50(70)56(75-14)54(32(7)79-59)87-58-49(69)48(68)47(67)41(26-63)82-58/h15,27,29-32,35-41,43-59,63,67-71H,16-26H2,1-14H3 PXGLRROUIHYIJI-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)C6)CC5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;COC(OC)C;COC(C)OC;CO;CC=C(C)C;COC(C)=O;CC(C)=O IMPPAT3_PHYID008786 CID_5458900 [(3S,8R,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate dregeoside ap1 CID_5458900 COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@H]4C3[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C COCCCO[C@H]CC[C@]C=CC[C@@H]C6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O)))))))))))))))))C InChI=1S/C56H90O20/c1-26(2)21-40(59)73-52-50(71-32(8)58)44-36(56(62)20-18-35(27(3)57)55(52,56)10)16-15-33-22-34(17-19-54(33,44)9)72-41-23-37(63-11)47(29(5)67-41)74-42-24-38(64-12)48(30(6)68-42)75-43-25-39(65-13)49(31(7)69-43)76-53-46(61)51(66-14)45(60)28(4)70-53/h15,26,28-31,34-39,41-53,60-62H,16-25H2,1-14H3/t28?,29?,30?,31?,34-,35+,36+,37?,38?,39?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51?,52+,53?,54-,55-,56-/m0/s1 DNBGHHQKCVFJFT-KTWCSBCSSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;COC(OC)C;CC=C(C)C;CC(=O)OC;CO;CC(C)=O;COC(C)OC IMPPAT3_PHYID008787 CID_202357 Drevogenin A drevogenin a CID_202357 ZINC000095680316 CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1OC(=O)CC(C)C)(C)[C@H](CC2)C(=O)C)O CC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6OC=O)CCC)C))))))C)[C@H]CC5))C=O)C))))O InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1 VZYFPJYRFFDDKS-GJULNNQYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(C)=O;CC(=O)OC;CO;CC=C(C)C IMPPAT3_PHYID008788 CID_102004552 Dregeoside Da1 dregeoside da1 CID_102004552 ZINC000261493077 MolPort-039-141-966 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1 ITPJPPQJMRCTTO-MZBHQFIOSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CC=C(C)C;CO;CO[C@@H](C)OC IMPPAT3_PHYID008789 CHEMSPIDER_10264317 Dregeoside H Dregeoside H CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C)))))O))))C6))C)))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C41H68O16/c1-18(42)24-11-14-41(49)39(24,6)36(47)31(46)35-38(5)12-10-23(15-22(38)9-13-40(35,41)48)55-27-16-25(43)32(20(3)52-27)56-28-17-26(50-7)33(21(4)53-28)57-37-30(45)34(51-8)29(44)19(2)54-37/h9,18-21,23-37,42-49H,10-17H2,1-8H3/t18-,19-,20-,21-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 ZLCOUTDCLMMRAX-BRLMNXOKSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID008790 CID_101210565 Volubiloside A volubiloside a [drevogenin d-3-o-beta-d-glucopyranosyl(1->4)-6-deoxy-3-o-methyl-beta-d-allopyranosyl(1->4)-beta-d-cymaropyranosyl(1->4)-beta-d-cymaropyranoside] CID_101210565 CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)C(O)[C@]2([C@]3(O)CC[C@@H]2[C@H](O)C)C)C1)C CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C)))[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)CO)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C InChI=1S/C48H80O19/c1-20(50)26-13-15-48(57)27-11-10-25-16-24(12-14-46(25,5)33(27)35(52)43(56)47(26,48)6)28-17-29(58-7)39(21(2)61-28)65-32-18-30(59-8)40(22(3)62-32)66-45-38(55)42(60-9)41(23(4)63-45)67-44-37(54)36(53)34(51)31(19-49)64-44/h10,20-24,26-45,49-57H,11-19H2,1-9H3/t20-,21-,22-,23-,24+,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43?,44+,45+,46+,47+,48+/m1/s1 HMUVMTSJOQNAII-UYPPRYDFSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID008791 CID_101210566 Volubiloside B volubiloside b [drevogenin d-3-o-beta-d-glucopyranosyl(1->4)-6-deoxy-3-o-methyl-beta-d-allopyranosyl(1->4)-beta-d-cymaropyranosyl(1->4)-beta-d-digitoxopyranoside CID_101210566 CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)C(O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)CO)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C InChI=1S/C47H78O19/c1-19(49)25-12-14-47(57)26-10-9-24-15-23(11-13-45(24,5)32(26)34(52)42(56)46(25,47)6)28-16-27(50)38(20(2)60-28)64-31-17-29(58-7)39(21(3)61-31)65-44-37(55)41(59-8)40(22(4)62-44)66-43-36(54)35(53)33(51)30(18-48)63-43/h9,19-23,25-44,48-57H,10-18H2,1-8H3/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42?,43+,44+,45+,46+,47+/m1/s1 DKXQXUQDJGQHHJ-DUVPSXHYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID008792 CID_101210567 Volubiloside C volubiloside c [drevogenin p-3-o-beta-d-glucopyranosyl(1->4)-6-deoxy-beta-o-methyl-beta-d-allopyranosyl(1->4)-beta-d-cymaropyranosyl(1->4)-beta-d-cymaropyranoside] CID_101210567 CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)C(O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)C1)C CO[C@H]C[C@@H]O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C)))[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)CO)[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C48H78O19/c1-20(50)26-13-15-48(57)27-11-10-25-16-24(12-14-46(25,5)33(27)35(52)43(56)47(26,48)6)28-17-29(58-7)39(21(2)61-28)65-32-18-30(59-8)40(22(3)62-32)66-45-38(55)42(60-9)41(23(4)63-45)67-44-37(54)36(53)34(51)31(19-49)64-44/h10,21-24,26-45,49,51-57H,11-19H2,1-9H3/t21-,22-,23-,24+,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43?,44+,45+,46+,47+,48+/m1/s1 IYJQMWGGEBBMBH-SUHOLKTHSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC(C5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 C1=C2CC(C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID008793 CID_10290861 Conduritol A conduritol a|conduritol-a|conduritol a (cyclic alcohol)|conduritol a (cyclic alcohol) CID_10290861 CHEMBL308805 CHEBI:67221 ZINC000022055080 QL4Q1FZ32P SCHEMBL12679330 MolPort-003-846-014 O[C@@H]1[C@@H](O)C=C[C@H]([C@@H]1O)O O[C@@H][C@@H]O)C=C[C@H][C@@H]6O))O InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6- LRUBQXAKGXQBHA-GUCUJZIJSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID008794 CID_5461156 D-Cymarose d-cymarose CID_5461156 CHEBI:10366 ZINC000032223454 T65F4U7ZF2 SCHEMBL182616 CO[C@H]([C@@H]([C@H](O)C)O)CC=O CO[C@H][C@@H][C@H]O)C))O))CC=O InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1 GOYBREOSJSERKM-DSYKOEDSSA-N COC;CO;CC=O IMPPAT3_PHYID008795 CID_22214415 (+)-Methyl pachybioside (+)-methylpachybioside CID_22214415 COC1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O COCC[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O InChI=1S/C15H28O8/c1-7-11(16)14(20-5)12(17)15(22-7)23-13-8(2)21-10(19-4)6-9(13)18-3/h7-17H,6H2,1-5H3/t7-,8-,9-,10?,11-,12-,13-,14-,15+/m1/s1 SXIOJEVKCQPWHX-WCIVGZCXSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 COC(C)OC;COC;CO[C@@H](C)OC;CO IMPPAT3_PHYID008796 CID_441870 Scillaren A scillaren a|transvaalin CID_441870 CHEMBL1697772 CHEBI:27831 ZINC000087493160 H92KP5H7C6 SCHEMBL1153233 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1 NXJOCELNFPGKIV-ARHXXGKOSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)C=C4CCC23)co1 CO;CO[C@@H](C)OC;c=O;coc;CC(=CC)C IMPPAT3_PHYID008797 CID_11014 Scillaridin A scillaridin a CID_11014 O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC=C2[C@]1(C)CCC=C2)O O=ccccco6))[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCC=C6)))))))))))))O InChI=1S/C24H30O3/c1-22-12-4-3-5-17(22)7-8-20-19(22)10-13-23(2)18(11-14-24(20,23)26)16-6-9-21(25)27-15-16/h3,5-7,9,15,18-20,26H,4,8,10-14H2,1-2H3/t18-,19?,20?,22+,23-,24+/m1/s1 KBOQXVVZFSWICE-BSKUUKNUSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC=CC4=CCC23)co1 c=O;coc;CC=CC(=CC)C;CO IMPPAT3_PHYID008798 CID_10069 5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one proscillaridin|proscillaridin a CID_10069 OC1C(O[C@H]2CC[C@]3(C(=C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)OC(C(C1O)O)C OCCO[C@H]CC[C@]C=C6)CCCC6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C))))))OCCC6O))O))C InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21?,22?,24?,25?,26?,27?,28-,29+,30-/m0/s1 MYEJFUXQJGHEQK-DYDCTSDLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1 CO;COC(OC)C;CC(=CC)C;c=O;coc IMPPAT3_PHYID008799 CID_12315402 Scilliphaeoside scilliphaeoside CID_12315402 ZINC000085606697 1RD23DNN41 O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C O[C@H][C@H]O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C))))))O[C@H][C@@H][C@H]6O))O))C InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19+,20+,21-,22+,24-,25+,26+,27-,28-,29-,30-/m0/s1 ZBAPFMPUNXTWQQ-PVLLBMPJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1 CO;CO[C@@H](C)OC;CC(=CC)C;c=O;coc IMPPAT3_PHYID008800 CAS_21305-13-5 Glucoscilliphaeoside glucoscilliphaeoside OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H52O14/c1-16-31(50-33-29(43)27(41)26(40)23(14-37)49-33)28(42)30(44)32(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3/t16-,19-,20+,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1 ZJMYHCARXDVPNP-RQFAKUCESA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)C=C4CCC23)co1 CO;CO[C@@H](C)OC;c=O;coc;CC(=CC)C IMPPAT3_PHYID008801 CID_114585 Glucoscillaren A glucoscillaren-a CID_114585 ZINC000255271443 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C42H62O18/c1-18-35(59-39-34(52)31(49)36(26(16-44)58-39)60-38-32(50)29(47)28(46)25(15-43)57-38)30(48)33(51)37(55-18)56-21-8-11-40(2)20(14-21)5-6-24-23(40)9-12-41(3)22(10-13-42(24,41)53)19-4-7-27(45)54-17-19/h4,7,14,17-18,21-26,28-39,43-44,46-53H,5-6,8-13,15-16H2,1-3H3/t18-,21-,22+,23-,24+,25+,26+,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42-/m0/s1 UHVXHHKIFHGLAJ-HFOYKOELSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)C=C4CCC23)co1 CO;CO[C@@H](C)OC;CC(=CC)C;c=O;coc IMPPAT3_PHYID008802 CID_44258904 Kaempferol 3,7,4'-triglucoside kaempferol-3-triglucoside CID_44258904 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(cc2)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))))CC[C@@H]6O))O))O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24+,25?,26?,27?,28?,31-,32-,33+/m1/s1 GZKTYMIMRMNEII-YQWQFBPESA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID008803 CID_71587141 Taxifolin 4'-glucoside dihydroquercetin-4'-monoglucoside CID_71587141 ZINC000206169740 7CE5093NYZ OC[C@H]1O[C@@H](Oc2ccc(cc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 JLLGHNNPZQRLOQ-JUIPTLLLSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID008804 CID_667499 Epipolygodial isotadeonal|isopolygodial|Isopolygodial CID_667499 CHEMBL218100 O=C[C@@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O O=C[C@@H]C=CC[C@@H][C@]6C)CCCC6C)C)))))))))C=O InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1 AZJUJOFIHHNCSV-VNHYZAJKSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=O;CC=C(C=O)C IMPPAT3_PHYID008805 CID_12309998 Futronolide furtonolide|futronolide CID_12309998 CHEMBL511167 ZINC000014449498 O=C1OCC2=C1[C@@]1(C)CCCC([C@@H]1C[C@H]2O)(C)C O=COCC=C5[C@@]C)CCCC[C@@H]6C[C@H]%10O))))C)C InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m1/s1 XELPMDBBGYBGEI-ZETOZRRWSA-N CC1CCC2CCC3CCCCC3C12 OC1OCC2CCC3CCCCC3C21 O=C1OCC2=C1C1CCCCC1CC2 CC1=C(C)C(=O)OC1;CO IMPPAT3_PHYID008806 CID_15407259 (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one fuegin|fuegine|Fuegin CID_15407259 ZINC000013485667 SCHEMBL7749358 MolPort-035-706-192 O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)O[C@H]2O)C O[C@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=O)O[C@H]5O))))))C InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1 FFDNVMGPKVVVOG-JCTPYMPQSA-N CC1CCC2C1CCC1CCCCC12 OC1OCC2C3CCCCC3CCC12 O=C1OCC2=C1CCC1CCCCC21 CO;CC1=C(C)[C@H](O)OC1=O IMPPAT3_PHYID008807 CID_442187 Confertifolin 8-drimen-12,11-olide|confertifolin CID_442187 CHEBI:3855 ZINC000000898455 SCHEMBL11403009 O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C O=COCC=C5CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1 ZERYGJQXPPRRCW-SWLSCSKDSA-N CC1CCC2C1CCC1CCCCC12 OC1OCC2C3CCCCC3CCC12 O=C1OCC2=C1CCC1CCCCC21 CC1=C(C)COC1=O IMPPAT3_PHYID008808 CID_442202 Drimenin drimenin CID_442202 CHEMBL457165 CHEBI:4715 Z8JC838JKO SCHEMBL7620450 O=C1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C O=COCC=CC[C@@H][C@][C@@H]96)C)CCCC6C)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1 BQNSBENKJCLJGN-ZOWXZIJZSA-N CC1CCC2CCC3CCCCC3C12 OC1OCC2CCC3CCCCC3C21 O=C1OCC2=CCC3CCCCC3C12 COC(=O)C;CC=C(C)C IMPPAT3_PHYID008809 CID_10966925 Valdiviolide valdiviolide CID_10966925 ZINC000034582889 O[C@@H]1OC(=O)C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C O[C@@H]OC=O)C=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,13,17H,4-8H2,1-3H3/t10-,13+,15-/m0/s1 XTQKCVAXPOCYKT-ZBINZKHDSA-N CC1CCC2C1CCC1CCCCC12 OC1OCC2C3CCCCC3CCC12 O=C1OCC2=C1CCC1CCCCC21 CC1=C(C)[C@H](O)OC1=O IMPPAT3_PHYID008810 CID_10911884 Winterin winterin CID_10911884 ZINC000086003908 O=C1OC(=O)C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C O=COC=O)C=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C InChI=1S/C15H20O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10H,4-8H2,1-3H3/t10-,15-/m0/s1 NUBXRJRLTZRJIE-BONVTDFDSA-N CC1CC(C)C2C1CCC1CCCCC12 OC1OC(O)C2C3CCCCC3CCC12 O=C1OC(=O)C2=C1CCC1CCCCC21 CC1=C(C)C(=O)OC1=O IMPPAT3_PHYID008811 CID_5280647 Gossypetin gossypetin|Gossypetin CID_5280647 CHEMBL253570 CHEBI:16400 ZINC000006525297 SET4M23ZTM SCHEMBL157033 MolPort-004-955-681 Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O Occcccc6O))))coccO)cO)ccc6c=O)c%10O))))O InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H YRRAGUMVDQQZIY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID008812 CID_141607 5,6,8-Trihydroxy-7-methylnaphthalene-1,4-dione hydroxydroserone CID_141607 O=C1C=CC(=O)c2c1c(O)c(c(c2O)C)O O=CC=CC=O)cc6cO)ccc6O))C))O InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,14-16H,1H3 WCGAPGUTYIWMBN-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 O=C1C=CC(=O)cc1;cO IMPPAT3_PHYID008813 CID_54729371 cis-4-Coumarate cis-p-coumarate CID_54729371 CHEBI:58152 OC(=O)/C=C\c1ccc(cc1)[O-] OC=O)/C=C\cccccc6))[O-] InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- NGSWKAQJJWESNS-UTCJRWHESA-M C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C(=O)O;c[O-] IMPPAT3_PHYID008814 CID_3012902 Drimaritin drymaritin CID_3012902 CHEMBL517641 ZINC000014445185 COc1cn2c3ccccc3c3c2c(c1=O)ncc3 COccncccccc6cc9cc%13=O))ncc6 InChI=1S/C15H10N2O2/c1-19-12-8-17-11-5-3-2-4-9(11)10-6-7-16-13(14(10)17)15(12)18/h2-8H,1H3 ARKHSSXCCQCKAF-UHFFFAOYSA-N CC1CCC2C3CCCCC3C3CCCC1C32 OC1CCN2C3CCCCC3C3CCNC1C32 O=c1ccn2c3ccccc3c3ccnc1c32 cnc;cOC;cn(c)c;c=O IMPPAT3_PHYID008815 CID_10464455 Methyl 5-hydroxy-4-oxopentanoate methyl 5-hydroxy-4-oxopentanoate CID_10464455 SCHEMBL1689977 MolPort-047-113-490 OCC(=O)CCC(=O)OC OCC=O)CCC=O)OC InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h7H,2-4H2,1H3 RKMQRPYLPSKVNS-UHFFFAOYSA-N CO;CC(C)=O;COC(C)=O IMPPAT3_PHYID008816 CID_44257658 Torosaflavone A torosaflavone a CID_44257658 CHEBI:168362 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1C[C@@H](O)[C@H](C(O1)C)O)O Occcccc6))ccc=O)cco6)cccc6O))[C@H]C[C@@H]O)[C@H]CO6)C))O))))))O InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9?,14-,16-,20+/m1/s1 NORMTIXLPBZOKX-FYNQTZHUSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 cO;c=O;coc;CO;COC IMPPAT3_PHYID008817 CID_127040 Propinqualin propinqualin|Propinqualin|propinqualin [(-)epiafzelechin-3-o-beta-d-alloside] CID_127040 OCC1OC(OC2Cc3c(O)cc(cc3OC2c2ccc(cc2)O)O)C(C(C1O)O)O OCCOCOCCccO)cccc6OC%10cccccc6))O)))))))))O))))))))CCC6O))O))O InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2 XWMNERHJDTUVJN-UHFFFAOYSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1 CO;COC(OC)C;cO;cOC IMPPAT3_PHYID008818 CID_12305768 Alphitolic acid alphitolic acid|alphitolic|alphitolic CID_12305768 CHEMBL511805 CHEBI:67600 ZINC000042851758 SCHEMBL1954405 MolPort-035-706-376 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 PFCVZKFJHRCLCC-PGOIBATFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID008819 CID_12309393 Dryobalanone dryobalanone CID_12309393 ZINC000255271271 OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(CCC=C(C)C)O OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCC=CC)C)))))O InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 UFJPCTSKTPSJTK-SGAOCFLWSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID008820 CID_25181529 Dryobalanolide dryobalanolide CID_25181529 ZINC000149625679 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)C(=O)O2)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O7))))))))))C)))))C InChI=1S/C30H46O5/c1-17-7-11-29-14-13-28(6)27(5)10-8-20-25(3,15-19(32)23(33)26(20,4)16-31)21(27)9-12-30(28,35-24(29)34)22(29)18(17)2/h9,12,17-23,31-33H,7-8,10-11,13-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1 PUONAUMPSYDKKY-CPSTZYSZSA-N CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23 CO;COC(=O)C;CC=CC IMPPAT3_PHYID008821 CID_125114857 Hedragonic acid Hedragonic acid CID_125114857 ZINC000261492335 O=C1CC[C@]2([C@H]([C@@H]1C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O=CCC[C@][C@H][C@@H]6C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19-,21-,23+,26-,27+,28+,29-/m0/s1 USBFNWRNJYBPQP-QUHUENHGSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008822 CHEMSPIDER_4477976 Methyl 11-oxoasiatate Methyl 11-oxoasiatate COC(=O)[C@@]12CCC([C@@H]([C@H]2C2=CC(=O)C3[C@@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CC([C@@H]([C@@]1(C)CO)O)O)C)C COC=O)[C@]CCC[C@@H][C@H]6C=CC=O)C[C@@][C@]6CC%14))C))C)CCC[C@]6C)CC[C@@H][C@@]6C)CO)))O))O)))))))))))))C))C InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17?,18-,21?,22?,23-,24?,25-,27-,28-,29-,30+,31-/m0/s1 NHXPEHGCODITSU-ZRSNAMJCSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;COC(C)=O;CC(=O)C=C(C)C IMPPAT3_PHYID008823 CID_12313665 Ocotillone ocotillone CID_12313665 CHEMBL224139 CHEBI:70271 ZINC000028638710 MolPort-039-052-420 O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))C)))))C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1 XSQYWMLMQVUWSF-KATWBKOUSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1 O=C1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1 CC(=O)C;COC;CO IMPPAT3_PHYID008824 CID_197044 Filixic acid BBB filicin|filixic acid|Filicin|Filixic acid CID_197044 CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)CCC)(C)C)c(c(c1O)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C)O CCCC=O)ccO)cCC=CO)CC=O)C=C6O))C=O)CCC))))))C)C)))))ccc6O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C))))))O InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3 FRTCWDLFHSMTNW-UHFFFAOYSA-N CC1CCC(CC2CCCC(CC3CCC(C)CC3)C2)CC1 OC1CCC(CC2CCCC(CC3CCC(O)CC3)C2)CC1 O=C1C=CC(Cc2cccc(CC3=CCC(=O)C=C3)c2)=CC1 cC(C)=O;cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O IMPPAT3_PHYID008825 CID_8237 Flavaspidic acid flavaspidic acid|Flavaspidic acid CID_8237 CHEMBL291819 CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)O CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CCC)))))O InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3 NHVQLOCTXSMKIX-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 CC(=O)C1=C(O)C(C)=C(O)CC1=O;cO;cC(C)=O IMPPAT3_PHYID008826 CID_42738 Albaspidin albaspidin CID_42738 CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C CCCC=O)C=CO)C=CCC6=O))C)C))O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3 LERMFXSHTYHCCM-UHFFFAOYSA-N CC1CCC(CC2CCC(C)CC2)CC1 OC1CCC(CC2CCC(O)CC2)CC1 O=C1C=CC(CC2=CCC(=O)C=C2)=CC1 CC(=O)C1=C(O)C(C)=C(O)CC1=O IMPPAT3_PHYID008827 CID_14889248 Dryopterin dryopterin CID_14889248 ZINC000015148236 O=C1Oc2cc(O)cc3c2[C@H](C1)[C@@H](O)[C@H](O3)c1ccc(c(c1)O)O O=COcccO)ccc6[C@H]C%10)[C@@H]O)[C@H]O6)cccccc6)O))O InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1 CWTCSQCPFXJPDL-SZQIBGDISA-N CC1CC2CCCC3CC(C4CCCCC4)CC(C1)C23 OC1CC2CC(C3CCCCC3)OC3CCCC(O1)C23 O=C1CC2CC(c3ccccc3)Oc3cccc(c32)O1 cOC(=O)C;cO;CO;cOC IMPPAT3_PHYID008828 CID_5312542 Icosa-5,8,11,14-tetraenoic acid eicosa-5,8,11,14-tetraenoic acid|Eicosa-5,8,11,14-tetraenoic acid CID_5312542 CHEMBL267484 ZINC000012504416 SCHEMBL23768 MolPort-006-169-802 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ YZXBAPSDXZZRGB-CGRWFSSPSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID008829 CID_550690 Filicinic acid filicinic acid|Filicinic acid CID_550690 OC1=CC(=O)C(C(=C1)O)(C)C OC=CC=O)CC=C6)O))C)C InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3 ZAQQZMZXYOTJAB-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CC=CC1 O=C1C=C(O)C=C(O)C1 IMPPAT3_PHYID008830 CID_2826712 Hexadeca-7,10,13-trienoic acid hexadeca-7,10,13-trienoic acid CID_2826712 CCC=CCC=CCC=CCCCCCC(=O)O CCC=CCC=CCC=CCCCCCC=O)O InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18) KBGYPXOSNDMZRV-UHFFFAOYSA-N CC=CC;CC(=O)O IMPPAT3_PHYID008831 CHEMSPIDER_13211 Para-aspidin Para-aspidin CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C(=O)CCC)c(c(c1OC)C)O CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC=O)CCC))))ccc6OC)))C))O InChI=1S/C25H32O8/c1-7-9-15(26)17-19(28)12(3)22(33-6)13(20(17)29)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3 RHHXCNHESMAVTJ-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O;cC(C)=O;cOC IMPPAT3_PHYID008832 CID_15190 Butyrophenone, 5'-methyl-3',3'''-methylenebis(2',6'-dihydroxy-4'-methoxy- phloraspidinol|Phloraspidinol CID_15190 CCCC(=O)c1c(O)cc(c(c1O)Cc1c(O)c(C(=O)CCC)c(c(c1OC)C)O)OC CCCC=O)ccO)cccc6O))CccO)cC=O)CCC))))ccc6OC)))C))O)))))))OC InChI=1S/C24H30O8/c1-6-8-15(25)19-17(27)11-18(31-4)13(22(19)29)10-14-23(30)20(16(26)9-7-2)21(28)12(3)24(14)32-5/h11,27-30H,6-10H2,1-5H3 ABJZJBCLEZJOTC-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cC(C)=O;cO;cOC IMPPAT3_PHYID008833 CID_15668 Phloraspine phloraspin|Phloraspin CID_15668 CCCC(=O)c1c(O)cc(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)O)OC CCCC=O)ccO)cccc6O))CccO)cC)ccc6O))C=O)CCC)))))O)))))))OC InChI=1S/C23H28O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,26-30H,5-9H2,1-4H3 ZMGUIBLJRFUNEX-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cC(C)=O;cO;cOC IMPPAT3_PHYID008834 CID_15854 Margaspidin margaspidin CID_15854 CCCC(=O)c1c(O)c(Cc2c(O)c(C(=O)CCC)c(c(c2OC)C)O)c(c(c1O)C)O CCCC=O)ccO)cCccO)cC=O)CCC))))ccc6OC)))C))O))))))ccc6O))C))O InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3 QWRNQLIWXKNUNM-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cC(C)=O;cO;cOC IMPPAT3_PHYID008835 CID_122841 Aspidinol aspidinol CID_122841 CHEMBL214690 CHEBI:2884 6BW75I6CNC SCHEMBL154937 CCCC(=O)c1c(O)cc(c(c1O)C)OC CCCC=O)ccO)cccc6O))C))OC InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 GJRJTYFSORWKBE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO;cOC IMPPAT3_PHYID008836 CID_11869658 3-Epioleanolic acid 3-epioleanolic-acid|Epioleanolic acid CID_11869658 CHEMBL486382 CHEBI:68103 ZINC000003881983 MolPort-039-338-968 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-KDQGZELNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID008837 CID_14559838 3-Dotriacontanone, 25-hydroxy- 8-hydroxydotriacontan-30-one CID_14559838 CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC(=O)CC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC))))))))))))))))))))))))O InChI=1S/C32H64O2/c1-3-5-6-22-26-29-32(34)30-27-24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-23-25-28-31(33)4-2/h32,34H,3-30H2,1-2H3 PMWIFCAKOPRVIG-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID008838 CID_12444666 Valtropine valtropine CID_12444666 CCC(C(=O)OC1CC2CCC(C1)N2C)C CCCC=O)OCCCCCCC7)N5C))))))))))C InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3 OGQXAZJUVVPCRL-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CN(C)C;COC(C)=O IMPPAT3_PHYID008839 CID_443012 Valeroidine valeroidine CID_443012 CHEBI:9923 CC(CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O)C CCCC=O)O[C@@H]CCC[C@H]CC7)N5C)))O)))))))))C InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9?,10-,11?,12-/m1/s1 APLLVFVOTXZBFO-RUJICJSRSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CC(=O)OC;CN(C)C;CO IMPPAT3_PHYID008840 CID_3083598 Tropine isobutyrate butropine CID_3083598 SCHEMBL3146558 O=C(C(C)C)OC1C[C@@H]2CC[C@H](C1)N2C O=CCC)C))OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11? UAINLAXRDPKCOO-ZACCUICWSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 COC(C)=O;CN(C)C IMPPAT3_PHYID008841 CID_177828 Tropine nonanoate tropine nonanoate CID_177828 CCCCCCCCC(=O)OC1CC2CCC(C1)N2C CCCCCCCCC=O)OCCCCCCC7)N5C InChI=1S/C17H31NO2/c1-3-4-5-6-7-8-9-17(19)20-16-12-14-10-11-15(13-16)18(14)2/h14-16H,3-13H2,1-2H3 MBJFPEAKHWYASN-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 COC(C)=O;CN(C)C IMPPAT3_PHYID008842 CID_71711121 Raceanisodamine 7beta-hydroxyhyoscyamine|7b-hydroxyhyoscyamine|7β-hydroxyhyoscyamine|7β-hydroxy-hyoscyamine CID_71711121 OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)O OCCcccccc6))))))C=O)O[C@@H]C[C@@H]C[C@H][C@H]C7)N5C)))O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m1/s1 WTQYWNWRJNXDEG-GKAUHRNCSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;CC(=O)OC;CN(C)C IMPPAT3_PHYID008843 CID_12311200 Isoporoidine isoporoidine CID_12311200 CCC(C(=O)OC1C[C@@H]2CC[C@H](C1)N2)C CCCC=O)OCC[C@@H]CC[C@H]C7)N5)))))))))C InChI=1S/C12H21NO2/c1-3-8(2)12(14)15-11-6-9-4-5-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t8?,9-,10+,11? UUNPOIBDFMMWPX-GGWWSXTCSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CNC;COC(C)=O IMPPAT3_PHYID008844 CID_16129621 Agrimoniin agrimoniin CID_16129621 CHEMBL524674 CHEBI:581177 MolPort-047-585-459 O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)Occcccc6O))O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))O)))))O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 BZAFROBDXRJYTQ-JVEQELPQSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2C(C)CC2CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCC(OC2CCCCC2C(O)OC2OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C3OC(O)C4CCCCC4C4CCCCC4C(O)OC23)C1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1cccc(Oc2ccccc2C(=O)OC2OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC23)c1 cC(=O)O[C@H](C)OC;cO;cOc;cC(=O)OC IMPPAT3_PHYID008845 CID_5369209 Monomethyl fumarate monomethyl fumarate|fumaric-acid-monomethylester CID_5369209 CHEMBL589586 CHEBI:167450 ZINC000004416885 45IUB1PX8R SCHEMBL60132 MolPort-002-472-973 COC(=O)/C=C/C(=O)O COC=O)/C=C/C=O)O InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+ NKHAVTQWNUWKEO-NSCUHMNNSA-N COC(=O)/C=C/C(=O)O IMPPAT3_PHYID008846 CID_5316973 Ducheside A ducheside-a CID_5316973 ZINC000033830865 MolPort-005-944-795 COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1 VAXNJGHUQUHOGC-ZDLAQBPYSA-N CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23 OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23 O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 cOC;cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID008847 CID_5316974 6,14-dihydroxy-7-methoxy-13-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ducheside-b CID_5316974 ZINC000033830866 COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O)O COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]O[C@@H][C@@H][C@H]5O))O))O))))))O InChI=1S/C19H14O12/c1-27-13-6(20)2-4-9-8-5(17(25)30-15(9)13)3-7(10(21)14(8)29-16(4)24)28-19-12(23)11(22)18(26)31-19/h2-3,11-12,18-23,26H,1H3/t11-,12-,18+,19-/m1/s1 NKEMTKOCZMOURK-QLMQOPPUSA-N CC1CC2CC(CC3CCCC3)CC3C(C)CC4CCCC1C4C23 OC1OC2CC(OC3CCCO3)CC3C(O)OC4CCCC1C4C23 O=c1oc2cc(OC3CCCO3)cc3c(=O)oc4cccc1c4c23 cOC;cO;coc;c=O;cO[C@H]1CC[C@@H](O)O1;CO IMPPAT3_PHYID008848 CID_101687921 Durantoside IV tetraacetate durantoside iv tetraacetate CID_101687921 COC(=O)C1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@H]2O)OC(=O)/C=C/c1ccccc1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C COC=O)C=CO[C@H][C@H][C@]6O)C[C@@H][C@@H]5O))OC=O)/C=C/cccccc6))))))))))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C InChI=1S/C33H38O17/c1-16(34)43-15-23-27(45-17(2)35)28(46-18(3)36)29(47-19(4)37)32(49-23)50-31-25-26(39)22(13-33(25,41)21(14-44-31)30(40)42-5)48-24(38)12-11-20-9-7-6-8-10-20/h6-12,14,22-23,25-29,31-32,39,41H,13,15H2,1-5H3/b12-11+/t22-,23+,25-,26-,27+,28-,29+,31-,32-,33-/m0/s1 XSBMGROUCKTKKX-AEJZDCEZSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO;c/C=C/C(=O)OC;COC(C)=O;CC(=O)OC IMPPAT3_PHYID008849 CHEMSPIDER_7999847 Scutellarein-7-o-rhamnoside Scutellarein-7-o-rhamnoside O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))Occcoccc=O)c6cc%10O))O)))))cccccc6))O InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19+,20+,21-/m0/s1 SKKXALUAXPQBOM-FUCRAMRQSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID008850 CID_12571 Propyl isobutyrate propyl 2-methylpropanoate CID_12571 CHEBI:89857 ZINC000001599379 Q0080Q3HHP SCHEMBL101436 CCCOC(=O)C(C)C CCCOC=O)CC)C InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 AZFUASHXSOTBNU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008851 CID_61171 S-Ethyl ethanethioate s-ethyl thioacetate CID_61171 ZINC000001850956 6E715F929W SCHEMBL764245 MolPort-003-960-084 CCSC(=O)C CCSC=O)C InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 APTGPWJUOYMUCE-UHFFFAOYSA-N CSC(C)=O IMPPAT3_PHYID008852 CID_162239 Propyl 2-methylbutyrate propyl 2-methylbutanoate|propyl2-methylbutyrate CID_162239 SCHEMBL805650 MolPort-006-127-554 CCCOC(=O)C(CC)C CCCOC=O)CCC))C InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3 TZFQMSDUSOTCJC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008853 CID_61295 S-Propyl thioacetate s-propyl thioacetate CID_61295 CHEBI:173442 ZINC000001850875 Y7284NZ6EP SCHEMBL1532586 MolPort-006-114-193 CCCSC(=O)C CCCSC=O)C InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3 SBWFWBJCYMBZEY-UHFFFAOYSA-N CSC(C)=O IMPPAT3_PHYID008854 CID_62484 3-Hydroxy-2-pentanone 3-hydroxypentan-2-one CID_62484 CHEBI:173350 BQA0W5LG7K SCHEMBL107741 CCC(C(=O)C)O CCCC=O)C))O InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 HDKKRASBPHFULQ-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID008855 CHEMSPIDER_455157 2-Hydroxypentan-3-one 2-hydroxypentan-3-one CCC(=O)C(O)C CCC=O)CO)C InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3 QMXCHEVUAIPIRM-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID008856 CID_95609 4-Hydroxyhexan-3-one 4-hydroxyhexan-3-one CID_95609 CHEBI:18351 SCHEMBL108041 MolPort-001-790-092 CCC(=O)C(CC)O CCC=O)CCC))O InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 SKCYVGUCBRYGTE-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID008857 CID_77151 Diethyl trisulfide diethyl trisulphideb CID_77151 CHEBI:167087 ZINC000001632448 0JO6C5I84O SCHEMBL1358709 MolPort-006-115-483 CCSSSCC CCSSSCC InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3 OPMRTBDRQRSNDN-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID008858 CID_32033 3,5-Dimethyl-1,2,4-trithiolane trans-3,5-dimethyl-1,2,4-trithiolane CID_32033 FQN903SX70 SCHEMBL4946941 CC1SSC(S1)C CCSSCS5)C InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3 HFRUNLRFNNTTPQ-UHFFFAOYSA-N C1CCCC1 C1SCSS1 C1SCSS1 CC1SSC(C)S1 IMPPAT3_PHYID008859 CID_17696 2,4,6-Trimethyl-1,3,5-trithiane 2,4,6-trimethyl-1,3,5-trithiane CID_17696 CHEBI:169269 ZINC000000398630 SCHEMBL1641407 MolPort-001-789-917 CC1SC(C)SC(S1)C CCSCC)SCS6)C InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 XQVYLDFSPBXACS-UHFFFAOYSA-N C1CCCCC1 C1SCSCS1 C1SCSCS1 CC1SC(C)SC(C)S1 IMPPAT3_PHYID008860 CID_7803 Propyl propionate propyi propanoate CID_7803 CHEMBL3185284 CHEBI:89828 ZINC000001697400 G09TRV00GK SCHEMBL62961 MolPort-001-785-786 CCCOC(=O)CC CCCOC=O)CC InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3 MCSINKKTEDDPNK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008861 CID_215338 Ochrolifuanine A ochrolifuanine|ochrolifuanine a|Ochrolifuanine|Ochrolifuanine A CID_215338 CHEBI:7720 ZINC000004097964 CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))[nH]cc5cccc6 InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1 BYHWAEAVIGYEBJ-QJTMEEEXSA-N C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 c[nH]c;CN(C)C;CNC IMPPAT3_PHYID008862 CHEMSPIDER_23327474 Ochrolifuanine E Ochrolifuanine E CC[C@H]1CN2CCC3C([C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 CC[C@H]CNCCCC[C@H]6C[C@@H]%10C[C@@H]NCCcc6[nH]cc5cccc6)))))))))))))))))Ncc5cccc6 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26-,27+,29?/m0/s1 WPRCHZNIQPXBQO-QTZZMGCWSA-N C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 c1ccc2c(c1)NC1C2CCN2CCC(CC3NCCc4c3[nH]c3ccccc43)CC12 cNC;c[nH]c;CN(C)C;CNC IMPPAT3_PHYID008863 CID_3010626 Sikkimotoxin sikkimotoxin CID_3010626 CHEMBL2288931 ZINC000033503715 P32T3N2QMR COc1cc2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)OC COccc[C@H]O)[C@H]COC=O)[C@@H]5[C@@H]c9cc%13OC)))))cccOC))ccc6)OC)))OC InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1 JQNGRAVMNACCCG-MGNXDGSBSA-N CC1CCC2CC3CCCCC3C(C3CCCCC3)C12 OC1OCC2CC3CCCCC3C(C3CCCCC3)C21 O=C1OCC2Cc3ccccc3C(c3ccccc3)C12 cOC;CO;COC(=O)C IMPPAT3_PHYID008864 CID_122667 4'-Demethylpodophyllotoxin 4-demethylpodophyllotoxin|4'-demethylpodophyllotoxin|4'-demethyl podophyllotoxin|4'-demethyl podophyllotoxin CID_122667 CHEMBL28941 CHEBI:1730 ZINC000004098756 7N5E50463V SCHEMBL12278154 MolPort-009-765-557 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1 YVCVYCSAAZQOJI-BTINSWFASA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cO;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID008865 CID_5316463 Dehydropodophyllotoxin dehydropodophyllotoxin|Dehydropodophyllotoxin CID_5316463 CHEMBL487214 ZINC000014676578 MolPort-047-409-110 COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3 HSSDVCMYTACNSM-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 cOC;cC(=O)OC;c1cOCO1;cO IMPPAT3_PHYID008866 CID_72435 Picropodophyllin picropodophyllin|picropodophyllotoxin|Picropodophyllin|picropodophyllotoxi CID_72435 CHEMBL283120 CHEBI:75251 ZINC000004098919 0F35AOI227 SCHEMBL159598 MolPort-003-665-514 COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@H][C@@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 YJGVMLPVUAXIQN-HAEOHBJNSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID008867 CID_3083574 Picropodopyllotoxone picropodophyllone CID_3083574 CHEMBL82303 ZINC000026489484 SCHEMBL18381519 COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 COcccccc6OC)))OC))))[C@H][C@@H]C=O)OC[C@@H]5C=O)cc9ccOCOc5c9 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1 ISCQYPPCSYRZOT-MJXNMMHHSA-N CC1CCC2C(C)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(O)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1c2cc3c(cc2C(c2ccccc2)C2C(=O)OCC12)OCO3 cOC;COC(=O)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID008868 CID_443014 Podophyllotoxone podophyllotoxone CID_443014 CHEMBL2229978 CHEBI:8281 ZINC000004098923 SCHEMBL986475 MolPort-035-699-927 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5C=O)cc9ccOCOc5c9 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1 ISCQYPPCSYRZOT-BKTGTZMESA-N CC1CCC2C(C)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(O)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1c2cc3c(cc2C(c2ccccc2)C2C(=O)OCC12)OCO3 cOC;COC(=O)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID008869 CID_101316752 [(5R,6S,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate dysobinin CID_101316752 CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24-,25-,26+,28-,29+,30-/m0/s1 VFSQXYZMHUBVJU-NHOFSNDZSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 CC(=O)C=CC;CC(=O)OC;CC=C(C)C;coc IMPPAT3_PHYID008870 CID_22142121 Piperidinylbenzopyranone piperidinylbenzopyranone CID_22142121 SCHEMBL5867498 O=c1oc2ccccc2cc1N1CCCCC1 O=cocccccc6cc%10NCCCCC6 InChI=1S/C14H15NO2/c16-14-12(15-8-4-1-5-9-15)10-11-6-2-3-7-13(11)17-14/h2-3,6-7,10H,1,4-5,8-9H2 OMIKFYMTCNIDQF-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCCC1 OC1OC2CCCCC2CC1N1CCCCC1 O=c1oc2ccccc2cc1N1CCCCC1 c=O;coc;cN(C)C IMPPAT3_PHYID008871 CID_5320137 6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one aritasone CID_5320137 O=C1CC2CC(C31CCC1=C(O3)CC3CC1C3(C)C)C2(C)C O=CCCCCC6CCC=CO6)CCCC6C4C)C)))))))))))C4C)C InChI=1S/C20H28O2/c1-18(2)11-7-14(18)13-5-6-20(22-15(13)8-11)16-9-12(10-17(20)21)19(16,3)4/h11-12,14,16H,5-10H2,1-4H3 YZHBEINUZQDPPT-UHFFFAOYSA-N CC1CC2CC(C2)C12CCC1C3CC(C3)CC1C2 OC1CC2CC(C2)C12CCC1C3CC(C3)CC1O2 O=C1CC2CC(C2)C12CCC1=C(CC3CC1C3)O2 CC(=O)C;COC(=C(C)C)C IMPPAT3_PHYID008872 CID_529770 Allyl levulinate ally1 levulinate+ CID_529770 SCHEMBL720931 C=CCOC(=O)CCC(=O)C C=CCOC=O)CCC=O)C InChI=1S/C8H12O3/c1-3-6-11-8(10)5-4-7(2)9/h3H,1,4-6H2,2H3 NETFSRNRGBJVMU-UHFFFAOYSA-N C=CC;COC(C)=O;CC(C)=O IMPPAT3_PHYID008873 CID_61048 Isobutyl benzoate isobutyl benzoate*|isobutylbenzoate|isobutyl benzoate CID_61048 CHEMBL2260714 CHEBI:87500 ZINC000000406974 KQ6XZ9WJII SCHEMBL298176 MolPort-003-927-509 CC(COC(=O)c1ccccc1)C CCCOC=O)cccccc6)))))))))C InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 KYZHGEFMXZOSJN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID008874 CID_88453 Pentyl 4-oxovalerate amyl levulinate CID_88453 ZINC000005512772 SCHEMBL875181 CCCCCOC(=O)CCC(=O)C CCCCCOC=O)CCC=O)C InChI=1S/C10H18O3/c1-3-4-5-8-13-10(12)7-6-9(2)11/h3-8H2,1-2H3 NLDFWNCRMVSDMC-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID008875 CID_12691664 1-Hydroxyheptan-2-one 1-hydroxy-2-heptanone CID_12691664 SCHEMBL96582 CCCCCC(=O)CO CCCCCC=O)CO InChI=1S/C7H14O2/c1-2-3-4-5-7(9)6-8/h8H,2-6H2,1H3 GDVFVEWTCYWKGV-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID008876 CID_20474 2-Ethylcyclohexanone 2-ethyl-cyclohexanone CID_20474 CHEMBL330114 SCHEMBL200410 MolPort-011-284-659 CCC1CCCCC1=O CCCCCCCC6=O InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3 WKYYYUWKFPFVEY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID008877 CID_549742 Carvenone oxide carvenone oxide CID_549742 SCHEMBL13846235 O=C1C(C)CCC2(C1O2)C(C)C O=CCC)CCCC6O3))CC)C InChI=1S/C10H16O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h6-7,9H,4-5H2,1-3H3 ROVXCLHKSQINCN-UHFFFAOYSA-N CC1CCCC2CC12 OC1CCCC2OC12 O=C1CCCC2OC12 CC(=O)C1OC1(C)C IMPPAT3_PHYID008878 CID_5281532 (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol epi-cis-beta-santalol|epi-beta-santalol|cis-epi-p-santalol CID_5281532 SCHEMBL10980549 OC/C(=C\CCC1(C)C2CCC(C1=C)C2)/C OC/C=C\CCCC)CCCCC6=C))C5)))))))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- OJYKYCDSGQGTRJ-WZUFQYTHSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID008879 CID_33937 Benzene, 4-ethenyl-1,2-dimethyl- 3-4-dimethylstyrene CID_33937 CHEBI:143854 ZINC000002012278 SCHEMBL293173 MolPort-021-451-968 C=Cc1ccc(c(c1)C)C C=Ccccccc6)C))C InChI=1S/C10H12/c1-4-10-6-5-8(2)9(3)7-10/h4-7H,1H2,2-3H3 PMZXJPLGCUVUDN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID008880 CID_61304 Heptyl 2-methylpropanoate heptyl isobutyrate CID_61304 ZINC000001850858 FE997Z53QF SCHEMBL277754 CCCCCCCOC(=O)C(C)C CCCCCCCOC=O)CC)C InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3 RFDUMBPGZUIKOG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008881 CID_6429269 trans-Ascaridole trans-ascaridole|trans-ascaridol|trans-Ascaridole CID_6429269 ZINC000100071405 CC([C@@]12CC[C@](OO1)(C=C2)C)C CC[C@@]CC[C@]OO6))C=C6))C)))))C InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10-/m1/s1 MGYMHQJELJYRQS-NXEZZACHSA-N C1CC2CCC1CC2 C1CC2CCC1OO2 C1=CC2CCC1OO2 CC=CC;COOC IMPPAT3_PHYID008882 CID_44258939 Kaempferol 3-rhamnoside-4'-xyloside kaempferol 3-rhamnoside-4-xyloside|kaempferol-3-rhamnoside-4'-xyloside CID_44258939 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1ccc(cc1)O[C@@H]1OC[C@H](C(C1O)O)O OcccO)ccc6)occc6=O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))cccccc6))O[C@@H]OC[C@H]CC6O))O))O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9?,14-,17+,18?,20?,21?,22+,25+,26+/m1/s1 JNCDGNJMRRVEGE-CVVLJODASA-N CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 cO;cO[C@@H](C)OC;CO;coc;c=O IMPPAT3_PHYID008883 CID_12978158 (1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol alpha-chenopodiol CID_12978158 ZINC000238773321 CC1=CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C CC=CCC[C@][C@H]6[C@@H]O)[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 LBZDGNDASDARLL-GUIRCDHDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID008884 CID_12978160 beta-Chenopodiol beta-chenopodiol CID_12978160 ZINC000238755025 C=C1CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C C=CCCC[C@][C@H]6[C@@H]O)[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 FIUXTXZNWKOFPH-GUIRCDHDSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID008885 CID_637196 Botrydiol botrydiol CID_637196 CHEMBL505182 ZINC000032296611 OC[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(CO)CC2(C)C)OC(=O)C OC[C@H][C@H]C)C[C@@H][C@@H][C@@]6O)[C@@]C)CO))CC5C)C))))))OC=O)C InChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 ZTCADFMXQOOSBU-GKKOWQTJSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CO;CC(=O)OC IMPPAT3_PHYID008886 CID_129864076 gamma-Eudesmol acetate Eudesmol acetate,γ|gamma-eudesmol acetate CID_129864076 CC(=O)OC1CC[C@@]2(C(=C1C)C[C@@H](CC2)C(O)(C)C)C CC=O)OCCC[C@@]C=C6C))C[C@@H]CC6))CO)C)C)))))C InChI=1S/C17H28O3/c1-11-14-10-13(16(3,4)19)6-8-17(14,5)9-7-15(11)20-12(2)18/h13,15,19H,6-10H2,1-5H3/t13-,15?,17-/m1/s1 YXURJMMCMGXMJW-GWHNWCKOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 COC(C)=O;CC(C)=C(C)C;CO IMPPAT3_PHYID008887 CID_529455 Guaia-1(10),11-dien-9-one guaia-1(10),11-dien-9-one|guaia-3,9-dien-11-ol CID_529455 CC(C1CCC(=C)C2C(=C(C)CC2)C1=O)C CCCCCC=C)CC=CC)CC5)))C7=O))))))))C InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h9,12-13H,3,5-8H2,1-2,4H3 UYGROYIOOPLGAS-UHFFFAOYSA-N CC1CCCC(C)C2CCCC12 CC1CCCC(O)C2CCCC12 C=C1CCCC(=O)C2=CCCC12 C=C(C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID008888 CID_6445771 alpha-Santalyl acetate (z)-α-santalol acetate|santalol acetate (α) CID_6445771 X7GK783K17 CC(=O)OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C CC=O)OC/C=C\CC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13?,14-,15+,16-,17?/m1/s1 IXRPKRWXUJOOBZ-AVMVYAPKSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 COC(C)=O;C/C=C(\C)C IMPPAT3_PHYID008889 CID_101603213 alpha-Chenopodiol 6-acetate α-chenopodiol-6α-acetate|[(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate CID_101603213 CC(=O)O[C@@H]1[C@H]2C(=CCC[C@]2(C)CC[C@H]1C(O)(C)C)C CC=O)O[C@@H][C@H]C=CCC[C@]6C)CC[C@H]%10CO)C)C)))))))))C InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h7,13-15,19H,6,8-10H2,1-5H3/t13-,14-,15+,17-/m1/s1 PIFGCYUFYJXQPT-PNBKFKSVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=O)OC;CC=C(C)C;CO IMPPAT3_PHYID008890 CID_5363867 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohexa-2,5-dien-1-one 2,3-dehydro-4-oxo-β-lonone CID_5363867 CC(=O)/C=C/C1=C(C)C(=O)C=CC1(C)C CC=O)/C=C/C=CC)C=O)C=CC6C)C InChI=1S/C13H16O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H,1-4H3/b6-5+ SYVOMAJRFUGVQI-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC(=O)/C=C/C1=C(C)C(=O)C=CC1 IMPPAT3_PHYID008891 CID_590290 Tricyclo[3.2.1.02,7]oct-3-ene, 2,3,4,5-tetramethyl- 2,3,4,5-tetramethyl CID_590290 CC1=C(C)C2(C)C3CC1(C)CC23 CC=CC)CC)CCC6C)CC65 InChI=1S/C12H18/c1-7-8(2)12(4)9-5-11(7,3)6-10(9)12/h9-10H,5-6H2,1-4H3 IAEUJFDBZCCVRV-UHFFFAOYSA-N C1CC2C3CC1CC23 C1CC2C3CC1CC23 C1=CC2C3CC1CC23 CC(=C(C)C)C IMPPAT3_PHYID008892 CID_441818 Cucurbitacin H cucurbitacin g|cucurbitacin h|cucurbitacin-g|cucurbitacin-h|curcubitacin g|curcubitacin h|cucurbitacin G|cucurbitacin H|Cucurbitacin H|cucurbitacins G|cucurbitacins g|cucurbitacins H|cucurbitacins h CID_441818 CHEMBL551160 CHEBI:3946 SCHEMBL10307355 O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CC(C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C))O))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 ABNDMUIXCBUBLO-REQJDAJISA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;CC(=O)C;CC=C(C)C;CC(C)=O IMPPAT3_PHYID008893 CID_15599640 Elasterol elasterol|Elasterol CID_15599640 CC[C@@H](C(=C)C)CC[C@H](C1=CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]C=C)C))CC[C@H]C=CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21?,22+,23+,26+,27+,28+,29-/m1/s1 DKSHBTRJYGOZLX-XQZPYVLNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2CCC3C(=CCC4CCCCC43)C2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID008894 CID_179685 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one isocarlinoside CID_179685 OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1 WYYFCTVKFALPQV-WMRYYKKOSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID008895 CID_3083764 1-Methyl-4(1H)-quinolinimine echinopsidine|Echinopsidine CID_3083764 CHEMBL3276569 ZINC000135843727 SCHEMBL7797520 Cn1ccc(=N)c2c1cccc2 Cnccc=N)cc6cccc6 InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3/b11-9+ AZHUOPNKXMFIAA-PKNBQFBNSA-N CC1CCCC2CCCCC12 NC1CCNC2CCCCC12 N=c1cc[nH]c2ccccc12 cn(C)c;c=N IMPPAT3_PHYID008896 CID_6748 Echinopsine echinopsine|Echinopsine CID_6748 CHEBI:4749 ZINC000000265414 17MMY7OK1U SCHEMBL1809581 MolPort-000-882-179 Cn1ccc(=O)c2c1cccc2 Cnccc=O)cc6cccc6 InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 CSJAXRKDCCWCSJ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 cn(C)c;c=O IMPPAT3_PHYID008897 CID_12943120 3-(2-Hydroxyethyl)quinazolin-4-one echinozolinone|Echinozolinone CID_12943120 CHEMBL1163168 ZINC000014684764 SCHEMBL875704 MolPort-006-808-608 OCCn1cnc2c(c1=O)cccc2 OCCncnccc6=O))cccc6 InChI=1S/C10H10N2O2/c13-6-5-12-7-11-9-4-2-1-3-8(9)10(12)14/h1-4,7,13H,5-6H2 OCFIUNGSKQZESJ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCNC2CCCCC12 O=c1[nH]cnc2ccccc12 CO;c=O;cn(C)c;cnc IMPPAT3_PHYID008898 CID_101321313 Echinaticin 7-o-beta-d-(6-o-p-coumaroyl)glucopyranoside|echinaticin CID_101321313 ZINC000059731778 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O InChI=1S/C30H26O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28-,29-,30-/m1/s1 UTUISHMYVAZILQ-BYJCKKJLSA-N CC(CCC1CCCCC1)CC1CCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)CC1 OC(CCC1CCCCC1)OC1CCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)OC1 O=C(C=Cc1ccccc1)OC1CCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)OC1 CO;c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID008899 CID_150833 Allophanic acid allophanic acid CID_150833 CHEBI:9889 ZINC000004095510 0W5I7B2C2H SCHEMBL22493 NC(=O)NC(=O)O NC=O)NC=O)O InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5) AVWRKZWQTYIKIY-UHFFFAOYSA-N NC(=O)NC(=O)O IMPPAT3_PHYID008900 CID_5491578 4(3H)-Quinazolinone, 7-hydroxy-3-(2-hydroxyethyl)- 7-hydroxyechinozolinone CID_5491578 OCCn1cnc2c(c1=O)ccc(c2)O OCCncnccc6=O))cccc6)O InChI=1S/C10H10N2O3/c13-4-3-12-6-11-9-5-7(14)1-2-8(9)10(12)15/h1-2,5-6,13-14H,3-4H2 OTAAVXRYMFBGJJ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCNC2CCCCC12 O=c1[nH]cnc2ccccc12 CO;cn(C)c;cnc;c=O;cO IMPPAT3_PHYID008901 CID_5281894 7-Hydroxyflavone 7-hydroxyflavone|7-hydroxyflavone|Flavone, 7-hydroxy CID_5281894 CHEMBL276915 CHEBI:2268 ZINC000005934541 ZE72458E4L SCHEMBL312148 MolPort-001-742-467 Oc1ccc2c(c1)oc(cc2=O)c1ccccc1 Occcccc6)occc6=O)))cccccc6 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H MQGPSCMMNJKMHQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID008902 CID_129774363 2-Formyl-terthienyl 2-formyl-terthienyl CID_129774363 O=CC1(CC=CS1)c1sccc1c1cccs1 O=CCCC=CS5))))csccc5ccccs5 InChI=1S/C13H10OS3/c14-9-13(5-2-7-17-13)12-10(4-8-16-12)11-3-1-6-15-11/h1-4,6-9H,5H2 STXSKYBHAOAVNE-UHFFFAOYSA-N C1CCC(C2CCCC2C2CCCC2)C1 C1CSC(C2CCSC2C2CCCS2)C1 C1=CSC(c2sccc2-c2cccs2)C1 CC=O;C1=CSCC1;csc IMPPAT3_PHYID008903 CID_5489605 Demethylwedelolactone demethyl wedelolactone|demethylwedelolactone|desmethyl wedelolactone|norwedelolactone|Norwedelolactone CID_5489605 CHEMBL2089002 ZINC000014726530 SCHEMBL3364302 MolPort-005-945-584 Oc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O OcccO)ccc6)oc=O)cc6occ5cccc6)O))O InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H LUTYTNLPIUCKBJ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID008904 CID_3084559 Heptacosan-14-ol heptacosan-14-ol|14-heptacosanol CID_3084559 SCHEMBL17336094 CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))))O InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3 XHGCEYVOGZHRLW-UHFFFAOYSA-N CO IMPPAT3_PHYID008905 CID_10079039 Eclalbasaponin I eclalbasaponin i|Eclalbasaponin I CID_10079039 CHEMBL3343908 ZINC000169731134 MolPort-046-509-034 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45/h8,21-35,43-51H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1 ZKMRZIYTCZLEAV-VVJIWJAZSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID008906 CID_10418425 Eclalbasaponin III eclalbasaponin iii|Eclalbasaponin III CID_10418425 CHEMBL3343917 ZINC000255272731 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-40-37(60)34(57)31(54)24(19-50)63-40)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-41-38(35(58)32(55)25(20-51)64-41)66-39-36(59)33(56)30(53)23(18-49)62-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1 VDLZBNZYXLJBRB-XMJBUMATSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID008907 CID_10549683 25beta-Hydroxyverazine (20 r)-25 beta-hydroxyverazine|25 beta hydroxyverazine CID_10549683 CHEMBL463129 ZINC000039011218 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C2=NC[C@](CC2)(C)O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C=NC[C@]CC6))C)O)))))C))))))C))))))))C6))C InChI=1S/C27H43NO2/c1-17(24-11-12-25(2,30)16-28-24)21-7-8-22-20-6-5-18-15-19(29)9-13-26(18,3)23(20)10-14-27(21,22)4/h5,17,19-23,29-30H,6-16H2,1-4H3/t17-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1 YCTLKNVWQFQYLE-RRKPGTBZSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1 CO;CC=C(C)C;CN=C(C)C IMPPAT3_PHYID008908 CID_15559023 Veramiline (20s)(25s)-22,26-imino-cholesta-5,22(n)-dien-3 beta-ol (verazine,3) CID_15559023 CHEMBL463130 ZINC000040391346 C[C@H]1CC[C@H](NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C[C@H]CC[C@H]NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 SWTXHUUBYZNDAJ-BXTYSGRPSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1 CC=C(C)C;CO;CNC IMPPAT3_PHYID008909 CID_10572798 (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 20-epi-3-dehydroxy-3-oxo-5,6-dihydro-4,5-dehydroverazine CID_10572798 CHEMBL514438 ZINC000039032558 C[C@H]1CCC(=NC1)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C C[C@H]CCC=NC6))[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1 LGMIOFBBNYCMNF-FWCABEFESA-N CC1CCC2C(CCC3C2CCC2C(CC4CCCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(CC4CCCCN4)CCC23)C1 O=C1C=C2CCC3C(CCC4C(CC5=NCCCC5)CCC43)C2CC1 CN=C(C)C;CC(=O)C=C(C)C IMPPAT3_PHYID008910 CID_10597860 4beta-Hydroxyverazine 4 beta-hydroxy verazine CID_10597860 CHEMBL517301 ZINC000039063796 C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O)C C[C@H]CCC=NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C InChI=1S/C27H43NO2/c1-16-5-10-23(28-15-16)17(2)19-8-9-20-18-6-7-22-25(30)24(29)12-14-27(22,4)21(18)11-13-26(19,20)3/h7,16-21,24-25,29-30H,5-6,8-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24-,25+,26+,27+/m0/s1 BLVNKXGGFFUMSS-CGYGGFEXSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1 CN=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID008911 CID_10692897 Ecliptalbine ecliptalbine {(20 r)-20 pyridyl-cholesta-5-ene-3 beta,23 diol, (20 r)-4 beta-hydroxyverazine} CID_10692897 CHEMBL457812 ZINC000039181117 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](c2ncc(cc2O)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]cncccc6O)))C)))))C))))))C))))))))C6))C InChI=1S/C27H39NO2/c1-16-13-24(30)25(28-15-16)17(2)21-7-8-22-20-6-5-18-14-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,13,15,17,19-23,29-30H,6-12,14H2,1-4H3/t17-,19+,20+,21-,22+,23+,26+,27-/m1/s1 RODDEOSIMRCKKR-QWMOJLDXSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(Cc4ccccn4)CCC3C2C1 CO;CC=C(C)C;cnc;cO IMPPAT3_PHYID008912 CID_454740 alpha-Terthienylmethanol α-terthienyl-methanol|alpha-terthienylmethanol CID_454740 CHEMBL90170 ZINC000006567211 SCHEMBL498783 MolPort-035-706-306 OCc1ccc(s1)c1ccc(s1)c1cccs1 OCccccs5)ccccs5)ccccs5 InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2 WAYZWWNNJZMQCQ-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCC3)C2)C1 C1CSC(C2CCC(C3CCCS3)S2)C1 c1csc(-c2ccc(-c3cccs3)s2)c1 CO;csc IMPPAT3_PHYID008913 CID_5318547 Isodemethylwedelolactone isodemethylwedelolactone CID_5318547 ZINC000014726551 MolPort-039-339-151 Oc1cc(O)c2c(c1)c1oc3c(c1c(=O)o2)cc(c(c3)O)O OcccO)ccc6)coccc5c=O)o9)))cccc6)O))O InChI=1S/C15H8O7/c16-5-1-7-13(10(19)2-5)22-15(20)12-6-3-8(17)9(18)4-11(6)21-14(7)12/h1-4,16-19H OBEHELRBTWMPHI-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID008914 CID_5491526 Edgeworthin edgeworthin|Edgeworthin CID_5491526 CHEMBL462972 SCHEMBL3943410 O=c1ccc2c(o1)cc(cc2)Oc1cc2cc(O)c(cc2oc1=O)O O=ccccco6)cccc6))OcccccO)ccc6oc%10=O)))))O InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H IBZKIELXVOINHR-UHFFFAOYSA-N CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1 c=O;coc;cOc;cO IMPPAT3_PHYID008915 CID_101835681 Edgeworoside B edgeworoside b|Edgeworoside B CID_101835681 OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1ccc2c(c1c1c(O)ccc3c1oc(=O)c(c3)Oc1ccc3c(c1)oc(=O)cc3)oc(=O)cc2 OC[C@@]O)CO[C@H][C@@H]5O))Occcccc6ccO)cccc6oc=O)cc6)Occcccc6)oc=O)cc6))))))))))))))))))))oc=O)cc6 InChI=1S/C32H22O13/c33-13-32(39)14-40-31(29(32)37)43-20-8-3-16-5-10-24(36)44-27(16)26(20)25-19(34)7-2-17-11-22(30(38)45-28(17)25)41-18-6-1-15-4-9-23(35)42-21(15)12-18/h1-12,29,31,33-34,37,39H,13-14H2/t29-,31-,32+/m0/s1 RWKYICRZKBNXQX-RUHGTMQNSA-N CC1CCC2CCC(CC3CC4CCCC(C5C(CC6CCCC6)CCC6CCC(C)CC65)C4CC3C)CC2C1 OC1CCC2CCC(OC3CC4CCCC(C5C(OC6CCCO6)CCC6CCC(O)OC65)C4OC3O)CC2O1 O=c1ccc2ccc(Oc3cc4cccc(-c5c(OC6CCCO6)ccc6ccc(=O)oc56)c4oc3=O)cc2o1 CO;coc;cO[C@@H](C)OC;c=O;cO;cOc IMPPAT3_PHYID008916 CID_101835682 Edgeworoside C edgeworoside c|Edgeworoside C CID_101835682 ZINC000238777690 O=c1ccc2c(o1)c(c(cc2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)ccc2c1oc(=O)cc2 O=ccccco6)cccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))ccO)cccc6oc=O)cc6 InChI=1S/C24H20O10/c1-10-19(28)20(29)21(30)24(31-10)32-14-7-3-12-5-9-16(27)34-23(12)18(14)17-13(25)6-2-11-4-8-15(26)33-22(11)17/h2-10,19-21,24-25,28-30H,1H3/t10-,19-,20+,21+,24-/m0/s1 DQEAAVKYRCHQOQ-NYPUNPOJSA-N CC1CCC2CCCC(C3C(CC4CCCCC4)CCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(C3C(OC4CCCCO4)CCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(-c3c(OC4CCCCO4)ccc4ccc(=O)oc34)c2o1 c=O;coc;cO[C@@H](C)OC;CO;cO IMPPAT3_PHYID008917 CID_13922639 Grasshopper ketone Grasshopperketone|grasshopper ketone|grasshopper ketone CID_13922639 CHEMBL4215207 ZINC000012153038 CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O CC=O)C=C=CCC)C)C[C@@H]C[C@@]6C)O)))O InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1 QMXLZUOHZGYGDY-JBGXHEPSSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC(=O)C=C=C(C)C;CO IMPPAT3_PHYID008918 CID_336435 Ehretinine ehretinine CID_336435 CHEMBL1987381 ZINC000005495998 P23Z82Y326 COc1ccc(cc1)C(=O)O[C@@H]1CCN2[C@@H]1[C@@H](C)CC2 COcccccc6))C=O)O[C@@H]CCN[C@@H]5[C@@H]C)CC5 InChI=1S/C16H21NO3/c1-11-7-9-17-10-8-14(15(11)17)20-16(18)12-3-5-13(19-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+/m0/s1 PIRUMYPCEYRZQG-NILFDRSVSA-N CC(CC1CCC2CCCC21)C1CCCCC1 OC(OC1CCN2CCCC12)C1CCCCC1 O=C(OC1CCN2CCCC12)c1ccccc1 cOC;cC(=O)OC;CN(C)C IMPPAT3_PHYID008919 CID_10405602 Ehretianone ehretianone CID_10405602 CHEMBL518366 CHEBI:65821 ZINC000005767710 CC(=CC[C@@]12C(=O)C=CC(=O)[C@@]32CC(=C[C@H]1c1cc(O)ccc1O3)C)C CC=CC[C@]C=O)C=CC=O)[C@]6CC=C[C@H]%10cccO)ccc6O%12)))))))))C)))))))))))C InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1 HBDVLYQTRSOPRO-BULFRSBZSA-N CC1CCC(C)C23CCCC(C4CCCCC4C2)C13 OC1CCC(O)C23CCCC(C4CCCCC4O2)C13 O=C1C=CC(=O)C23CC=CC(c4ccccc4O2)C13 CC=C(C)C;O=C1C=CC(=O)CC1;CC(C)=CC;cO;cOC IMPPAT3_PHYID008920 CID_11050 Phenalen-1-one phenalenone CID_11050 CHEMBL227511 ZINC000001744968 EVU6EX9G8H SCHEMBL188491 MolPort-001-787-038 O=C1C=Cc2c3c1cccc3ccc2 O=CC=Cccc6cccc6ccc%10 InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H WWBGWPHHLRSTFI-UHFFFAOYSA-N CC1CCC2CCCC3CCCC1C32 OC1CCC2CCCC3CCCC1C32 O=C1C=Cc2cccc3cccc1c23 cC=CC(=O)c IMPPAT3_PHYID008921 CID_91522 Tetrahydroharman tetrahydroharman CID_91522 CHEMBL440524 SCHEMBL7018798 MolPort-000-248-817 CC1NCCc2c1[nH]c1c2cccc1 CCNCCcc6[nH]cc5cccc6 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3 LPIJOZBIVDCQTE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 CNC;c[nH]c IMPPAT3_PHYID008922 CID_29009 Ethyl arachidate ethyl arachidate|ethyl eicosanoate|ethylarachidate|Ethyl arachidate|Ethyl eicosanoate|ethylarachidate CID_29009 CHEBI:84859 ZINC000085663678 KKI20ZX76X SCHEMBL5204092 MolPort-003-940-337 CCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3 YBKSMWBLSBAFBQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008923 CID_5364660 7-Methyl-6-tridecene 7-methyl-6-tridecene CID_5364660 CCCCCC/C(=C/CCCCC)/C CCCCCC/C=C/CCCCC))))))/C InChI=1S/C14H28/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h12H,4-11,13H2,1-3H3/b14-12+ OWBREJMGOOUEDR-WYMLVPIESA-N C/C=C(/C)C IMPPAT3_PHYID008924 CID_5273464 Isopropyl cinnamate isopropyl cinnamate CID_5273464 CHEMBL2252107 ZINC000002036793 6RWC10BDD7 SCHEMBL133104 MolPort-003-921-372 CC(OC(=O)/C=C/c1ccccc1)C CCOC=O)/C=C/cccccc6))))))))))C InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+ RGACABDFLVLVCT-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID008925 CID_101986336 1-Isobutyl-2-tosyl-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxamide 1-isobutyl-1,2,3,4-tetrahydro-beta-carboline CID_101986336 Cc1ccc(cc1)S(=O)(=O)N1[C@H](Cc2c(C1CC(C)C)[nH]c1c2cccc1)C(=O)N Ccccccc6))S=O)=O)N[C@H]CccC6CCC)C))))[nH]cc5cccc6))))))))))C=O)N InChI=1S/C23H27N3O3S/c1-14(2)12-20-22-18(17-6-4-5-7-19(17)25-22)13-21(23(24)27)26(20)30(28,29)16-10-8-15(3)9-11-16/h4-11,14,20-21,25H,12-13H2,1-3H3,(H2,24,27)/t20?,21-/m1/s1 KRNKTFFQJBRAQZ-BPGUCPLFSA-N CC(C)(C1CCCCC1)C1CCC2C(CC3CCCCC32)C1 OS(O)(C1CCCCC1)N1CCC2C(C1)NC1CCCCC12 O=S(=O)(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 cS(=O)(=O)N(C)C;c[nH]c;CC(N)=O IMPPAT3_PHYID008926 CID_145879 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid 1,2,3,4-tetrahydro-beta-carboline CID_145879 CHEMBL246101 SCHEMBL1491320 MolPort-008-323-456 OC(=O)C1NCCc2c1[nH]c1c2cccc1 OC=O)CNCCcc6[nH]cc5cccc6 InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) XGCIVVYTCDKDLC-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 CC(=O)O;CNC;c[nH]c IMPPAT3_PHYID008927 CID_7789 12-Hydroxyoctadecanoic acid 12-hydroxy-octadecanoic-acid CID_7789 CHEMBL292352 CHEBI:85208 933ANU3H2S SCHEMBL17773 MolPort-003-928-016 CCCCCCC(CCCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCC=O)O))))))))))))O InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ULQISTXYYBZJSJ-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID008928 CID_3565 Harmalol Harmalol|harmalol|harmolol|Harmalol|Harmolol CID_3565 CHEMBL129177 CHEBI:27943 ZINC000000058176 2NQN80556Q SCHEMBL555401 Oc1ccc2c(c1)[nH]c1c2CCN=C1C Occcccc6)[nH]cc5CCN=C6C InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 RHVPEFQDYMMNSY-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 C1=NCCc2c1[nH]c1ccccc21 cO;cC(C)=NC;c[nH]c IMPPAT3_PHYID008929 CID_13917513 Isostrictinin isostrictinin|Isostrictinin CID_13917513 ZINC000085643915 OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m1/s1 MBPYHNAWMKVREM-BDYNXYCRSA-N CC(CC1CCCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCCC1 OC(OC1OCCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1 O=C(OC1OCCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID008930 CID_14212253 (9Z,12Z)-15,16-Epoxy-9,12-octadecadienoic acid 15,16-epoxy-9,12-octadecadienoic acid CID_14212253 SCHEMBL3741569 CCC1OC1C/C=C/C/C=C/CCCCCCCC(=O)O CCCOC3C/C=C/C/C=C/CCCCCCCC=O)O InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10+ HKSDVVJONLXYKL-QGCGKJESSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;C/C=C/C;CC(=O)O IMPPAT3_PHYID008931 CID_73644 Casuarictin 1-beta-o-galloylpedunculagin|casuarictin CID_73644 CHEMBL446979 CHEBI:3461 ZINC000169369093 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 SWRFKGRMQVLMKA-JIZJWZDPSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCCC1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCCC1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1ccccc1 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID008932 CID_101601178 [(10R,11R)-10-[(15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate casuarinin CID_101601178 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]O)c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36?/m1/s1 MMQXBTULXAEKQE-FEMRLJFXSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 cC(=O)OC;cO;CO IMPPAT3_PHYID008933 CID_124024 [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 1,2,6-tri-0-galloyl-beta-d-glucose|1,2,6-tri-o-galloyl-β-d-glucose|1,2,6-tri-o-galloyl-beta-glucopyranose CID_124024 O=C(c1cc(O)c(c(c1)O)O)OC1C(COC(=O)c2cc(O)c(c(c2)O)O)O[C@H](C1(O)COC(=O)c1cc(O)c(c(c1)O)O)O O=CcccO)ccc6)O))O)))))OCCCOC=O)cccO)ccc6)O))O))))))))O[C@H]C5O)COC=O)cccO)ccc6)O))O)))))))))O InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1 KCQFLGUEZXYOER-IPKUFKRGSA-N CC(CCC1CCC(CCC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1COC(COC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1COC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)OC;cO;CO[C@@H](O)C;CO IMPPAT3_PHYID008934 CID_16142774 (10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid hippophaenin a CID_16142774 ZINC000196284393 OC(=O)[C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)O)O)O)O)cc(c(c2O)O)O)O)O OC=O)[C@@H]OC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O))O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H,7H2,(H,57,58)/t19-,33-,34+,35-/m1/s1 RBCBWTZJWLFGTN-RSWITDGQSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1COC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1COC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CC(=O)O;cC(=O)OC;cO IMPPAT3_PHYID008935 CID_101601938 Hippophaenin B hippophaenin b CID_101601938 O=C1O[C@H]([C@@H](COC(=O)c2c(-c3c1cc(O)c(c3O)O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)O[C@H]1[C@@H](O)c3c(O)c(c2O)O)O)O O=CO[C@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]O)c6cO)cc%10O))O)))))))))))O))O InChI=1S/C48H32O31/c49-13-1-8(2-14(50)26(13)54)44(69)76-19-7-74-45(70)11-6-18(75-39-12(43(67)68)5-17(53)29(57)38(39)66)30(58)33(61)21(11)20-9(3-15(51)27(55)31(20)59)46(71)77-40(19)42-41-36(64)25-24(48(73)78-41)23(34(62)37(65)35(25)63)22-10(47(72)79-42)4-16(52)28(56)32(22)60/h1-6,19,36,40-42,49-66H,7H2,(H,67,68)/t19-,36+,40-,41+,42?/m1/s1 ICGSOLGBHDVXJA-SQQOADMPSA-N CC(CC1CCC(C)C2CC(CC3CCCCC3)CCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 OC(OC1COC(O)C2CC(OC3CCCCC3)CCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1 O=C(OC1COC(=O)c2cc(Oc3ccccc3)ccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 cC(=O)OC;cO;cOc;cC(=O)O;CO IMPPAT3_PHYID008936 CID_101601179 [(10R,11R)-10-[(15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate stachyurin|Stachyurin CID_101601179 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@H]O)c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36?/m1/s1 MMQXBTULXAEKQE-WEXMTHPVSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 cC(=O)OC;cO;CO IMPPAT3_PHYID008937 CID_73179 Tellimagradin I Tellimagrandin I|tellimagrandin i|Tellimagrandin I CID_73179 ZINC000085643919 O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O=C[C@@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1 XUZYVFYOPRXTRB-GBJTXXJHSA-N CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CC=O;cC(=O)OC;cO;CO IMPPAT3_PHYID008938 CID_68094 Harmol 7-hydroxy-1-methyl-beta-carboline|harmol|Harmol CID_68094 CHEMBL486817 CHEBI:95347 ZINC000100076738 SCHEMBL10024119 O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C O=cccccc6)[nH]cc5cc[nH]c6C InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 LBBJNGFCXDOYMQ-UHFFFAOYSA-N CC1CCC2C(C1)CC1CCCCC12 OC1CCC2C(C1)NC1CNCCC12 O=c1ccc2c(c1)[nH]c1c[nH]ccc12 c=O;c[nH]c IMPPAT3_PHYID008939 CID_441449 10,16-Dihydroxyhexadecanoic acid 10,16-dihydroxy-hexadecanoic-acid|10,16-dihydroxyhexadecanoic acid|10,16- dihydroxyhexadecanoic acid|10,16-dihydroxy hexadecanoic acids|hexadecanoic acid, 10,16-dihydroxy CID_441449 CHEBI:692 SCHEMBL2459399 OCCCCCCC(CCCCCCCCC(=O)O)O OCCCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20) VJZBXAQGWLMYMS-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID008940 CID_20087 2,6-Di-tert-butyl-4-ethylphenol 2,6-di-tert-butyl-4-ethylphenol CID_20087 CHEMBL225620 ZINC000001653028 SV7OZ6J97M SCHEMBL39434 MolPort-002-501-880 CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C CCcccccc6)CC)C)C)))O))CC)C)C InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3 BVUXDWXKPROUDO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID008941 CID_35768 2,6,11-Trimethyldodecane 2,6,11-trimethyldodecane|2,6,11-trimethyl-dodecane CID_35768 CHEBI:132283 SCHEMBL1269376 CC(CCCC(C)C)CCCCC(C)C CCCCCCC)C)))))CCCCCC)C InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3 FONXOARHSFUBAN-UHFFFAOYSA-N IMPPAT3_PHYID008942 CID_29052 6-methoxy-2H-chromene 6-methoxy-2h-1-benzopyran CID_29052 ZINC000002017332 SCHEMBL5229806 MolPort-019-871-169 COc1ccc2c(c1)C=CCO2 COcccccc6)C=CCO6 InChI=1S/C10H10O2/c1-11-9-4-5-10-8(7-9)3-2-6-12-10/h2-5,7H,6H2,1H3 LMCDFCKWRNBXBB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC=CC;cOC IMPPAT3_PHYID008943 CID_80521 Butyl glyoxylate butyl glyoxylate CID_80521 ZINC000001718582 AH46A7531R SCHEMBL195396 MolPort-001-781-770 CCCCOC(=O)C=O CCCCOC=O)C=O InChI=1S/C6H10O3/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3 NRYDRJHYTRBBEA-UHFFFAOYSA-N COC(=O)C=O IMPPAT3_PHYID008944 CID_5281250 Physalien physalien|zeaxanthin dipalmitate CID_5281250 CHEMBL2359253 CHEBI:8183 570944I2YB SCHEMBL21519 MolPort-006-111-051 CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C)C CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 XACHQDDXHDTRLX-XLVVAOPESA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=O)OC;CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C)C)C IMPPAT3_PHYID008945 CID_442688 Pedunculagin pedunculagin|Pedunculagin CID_442688 CHEMBL506204 CHEBI:7948 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1 IYMHVUYNBVWXKH-ZITZVVOASA-N CC1CCC2CCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccccc21 COC(O)C;cC(=O)OC;cO IMPPAT3_PHYID008946 CID_6441660 alpha-Zeacarotene 7', 8'-dihydro-δ-carotene (α-zeacarotene)|7', 8'-dihydro-δ-carotene (α-zeacarotene)|α-zea carotene CID_6441660 ZINC000008437667 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H]C=CCCC6C)C)))))C)))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1 IGABZIVJSNQMPZ-DWQNOKSTSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID008947 CID_9929901 Tocotrienol tocotrienol CID_9929901 CHEMBL120643 0867I0N41V SCHEMBL1448780 C/C(=C\CCC1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C C/C=C\CCCC)CCccO6)cccc6)O))))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+ GJJVAFUKOBZPCB-ZGRPYONQSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;cOC;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID008948 CID_56842030 Sulfoquinovosyl diglyceride sulfoquinovosyl diglyceride CID_56842030 CCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC CCCCCCCCCCCCCCCC=O)OCCO[C@H]O[C@H]CS=O)=O)O)))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,27-25+/t38?,39-,42-,43+,44-,45+/m1/s1 IIDPUWZBYVLQEU-GMJMQRIKSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(C)=O;CO[C@H](C)OC;CS(=O)(=O)O;CO;C/C=C/C IMPPAT3_PHYID008949 CID_10359384 Mearnsetin mearnsetin|Mearnsetin CID_10359384 CHEMBL484633 ZINC000013838618 SCHEMBL3690508 MolPort-039-337-171 COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O COccO)cccc6O)))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3 HKEQVXVLTOSXLQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID008950 CID_36247 14-Methylpentadecanoic acid isohexadecanoic acid|isopalmitic acid|Isopalmitic acid CID_36247 CHEBI:84890 ZINC000004557091 IHU3LRR6SX SCHEMBL398305 MolPort-003-958-813 CC(CCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCC=O)O))))))))))))))C InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18) ZONJATNKKGGVSU-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID008951 CID_44583898 (-)-Isoelaeocarpiline (-)isoelaeocarpiline CID_44583898 CHEMBL521711 ZINC000015149793 C[C@H]1CC=CC2=C1C(=O)[C@@H]1[C@H](O2)CCN2[C@H]1CCC2 C[C@H]CC=CC=C6C=O)[C@@H][C@H]O6)CCN[C@H]6CCC5 InChI=1S/C16H21NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,6,10-11,13,15H,3-5,7-9H2,1H3/t10-,11-,13+,15-/m0/s1 RETGXUCYBMOWOH-MEDZGJRSSA-N CC1C2CCCCC2CC2CCC3CCCC3C21 OC1C2CCCCC2OC2CCN3CCCC3C21 O=C1C2=C(C=CCC2)OC2CCN3CCCC3C12 O=C1CCOC2=C1CCC=C2;CN(C)C IMPPAT3_PHYID008952 CID_355436 Elaeocarpidine elaeocarpidine|elaeocarpidine|Elaeocarpidine CID_355436 CHEBI:4765 C1CN2[C@H](C1)N1CCc3c([C@@H]1CC2)[nH]c1c3cccc1 CCN[C@H]C5)NCCcc[C@@H]6CC%10)))[nH]cc5cccc6 InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/t15-,16-/m0/s1 MQDDWIVNNZPOCB-HOTGVXAUSA-N C1CCC2C(C1)CC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)NC1C2CCN2C1CCN1CCCC12 c1ccc2c3c([nH]c2c1)C1CCN2CCCC2N1CC3 C[C@@H](N(C)C)N(C)C;c[nH]c IMPPAT3_PHYID008953 CID_280286 Isoeleocarpine elaeocarpine CID_280286 Cc1cccc2c1C(=O)C1C(O2)CCN2C1CCC2 Ccccccc6C=O)CCO6)CCNC6CCC5 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3 DXTYYNIKCKARPP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCC3C21 OC1C2CCCCC2OC2CCN3CCCC3C21 O=C1c2ccccc2OC2CCN3CCCC3C12 cC(=O)C;cOC;CN(C)C IMPPAT3_PHYID008954 CID_44423026 Isoelaeocarpine isoelaeocarpine CID_44423026 CHEMBL608812 ZINC000001719383 Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2 Ccccccc6C=O)[C@H][C@@H]O6)CCN[C@@H]6CCC5 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 DXTYYNIKCKARPP-OSAQELSMSA-N CC1C2CCCCC2CC2CCC3CCCC3C21 OC1C2CCCCC2OC2CCN3CCCC3C21 O=C1c2ccccc2OC2CCN3CCCC3C12 cC(=O)C;cOC;CN(C)C IMPPAT3_PHYID008955 CID_118701563 [(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate molephantin CID_118701563 C/C/1=C\C(=O)/C=C(/C)\[C@@H](C2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O C/C=C\C=O)/C=C/C)\[C@@H]C[C@@H][C@H]C\%10)OC=O)C=C)C)))))C=C)C=O)O5)))))O InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17?/m0/s1 LXINRHXYVUTAMQ-QKIXUBETSA-N CC1CCCCC2C(CCC1)CC(C)C2C CC1C(O)OC2CCCC(O)CCCCC21 C=C1C(=O)OC2CC=CC(=O)C=CCCC12 C/C(=C/C(=O)/C=C(\C)C)C;C=C(C)C(=O)OC;C=C1CCOC1=O;CO IMPPAT3_PHYID008956 CID_5281485 Molephantinin molephantinin CID_5281485 CHEMBL189129 CHEBI:6963 ZINC000100899515 C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)\C C/C=C/C=O)O[C@H]C/C=C/C=O)/C=C\[C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O))/C)))))/C))))))\C InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 VUURQISRHJCAJY-CXRMMEALSA-N CC1CCCCC2C(CCC1)CC(C)C2C CC1C(O)OC2CCCC(O)CCCCC21 C=C1C(=O)OC2CC=CC(=O)C=CCCC12 C/C=C(\C)C(=O)OC;C/C(=C/C(=O)/C=C(\C)C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID008957 CID_38359583 [(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate isodeoxyelephantopin|Isodeoxyelephantopin CID_38359583 ZINC000031166086 MolPort-039-052-716 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@H](C1)OC2=O)OC(=O)C(=C)C C/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]CC=C[C@H]C\%13)OC5=O)))))))OC=O)C=C)C InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1 JMUOPRSXUVOHFE-MCYOVBASSA-N CC1CC2CCCC3CC(C)C(C)C3CCC1C2 CC1C(O)OC2CCCC3CC(CCC21)C(O)O3 C=C1C(=O)OC2C=CCC3C=C(CCC12)C(=O)O3 C/C(=C\C)C;C=C1CCOC1=O;CC1=CCOC1=O;C=C(C)C(=O)OC IMPPAT3_PHYID008958 CID_9845240 Crepiside E crepiside e CID_9845240 ZINC000137813062 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC3=C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1 XNFZJASXPNFCQW-BHFRCIHZSA-N CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12 C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12 CO;CO[C@@H](C)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID008959 CID_71586749 Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8-dihydroxy-3,6,9-tris(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))- deacylcynaropicrin CID_71586749 O[C@H]1C[C@@H]2[C@H](C1=C)C1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O O[C@H]C[C@@H][C@H]C5=C))COC=O)C=C)[C@@H]5[C@H]CC%10=C)))O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14?/m0/s1 VPRPYNVJJXOFKZ-RTHOXKBDSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID008960 CID_442320 Vernoflexuoside glucozaluzanin c|vernoflexuoside|Vernoflexuoside|Glucozaluzanin C CID_442320 CHEMBL490212 CHEBI:9962 ZINC000004098208 56HA3QTL3C SCHEMBL1644624 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 OIOLZODVFMMERF-GHSWTDDMSA-N CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12 C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12 CO;CO[C@@H](C)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID008961 CID_442206 Elephantopin elephantopin CID_442206 CHEMBL400927 CHEBI:4773 ZINC000004098062 SCHEMBL8401219 O=C(C(=C)C)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C O=CC=C)C))O[C@H]CC=C[C@H]OC5=O)))C[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1 WIQOUTANBFOBPB-KIVXNUBRSA-N CC1CC2CC1CCC1C(C)C(C)CC1C1CC1C2 CC1C(O)OC2C1CCC1CC(CC3OC32)OC1O C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O C=C(C)C(=O)OC;CC1=CCOC1=O;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID008962 CID_6325056 Deoxyelephantopin deoxyelephantopin|deoxyelephantopin CID_6325056 CHEBI:4409 ZINC000030726860 SCHEMBL19036253 MolPort-039-338-309 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@@H](C1)OC2=O)OC(=O)C(=C)C C/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]CC=C[C@@H]C\%13)OC5=O)))))))OC=O)C=C)C InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1 JMUOPRSXUVOHFE-GZZMZBIISA-N CC1CC2CCCC3CC(C)C(C)C3CCC1C2 CC1C(O)OC2CCCC3CC(CCC21)C(O)O3 C=C1C(=O)OC2C=CCC3C=C(CCC12)C(=O)O3 C/C(=C\C)C;C=C1CCOC1=O;CC1=CCOC1=O;C=C(C)C(=O)OC IMPPAT3_PHYID008963 CID_5281493 Phantomolin phantomolin CID_5281493 CHEMBL1172884 CHEBI:8041 ZINC000004098165 CCO[C@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C CCO[C@@]/C=C/C)\C[C@@H][C@@H][C@@H][C@@H]O9)C=C%10)C)))OC=O)C5=C))))))OC=O)C=C)C InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1 YNGLXZUKGYZCFL-YUZMFRNZSA-N CC1CC2C3CCC(CCCCC2C1C)C3 CC1C(O)OC2C3CCC(CCCCC12)O3 C=C1C(=O)OC2C3C=CC(C=CCCC12)O3 CO[C@@]1(C=C(C)CO1)/C=C(/C)C;C=C1CCOC1=O;C=C(C)C(=O)OC IMPPAT3_PHYID008964 CID_442205 Elephantin elephantin CID_442205 CHEMBL399907 CHEBI:520527 ZINC000004098061 CC(=CC(=O)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)C CC=CC=O)O[C@H]CC=C[C@H]OC5=O)))C[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))))))))C InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1 HSTUUCOYVIWGLJ-DXUAHVLSSA-N CC1CC2CC1CCC1C(C)C(C)CC1C1CC1C2 CC1C(O)OC2C1CCC1CC(CC3OC32)OC1O C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O CC(C)=CC(=O)OC;CC1=CCOC1=O;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID008965 CID_70702 (S)-(+)-Nerolidol (+)(s)-nerolidol CID_70702 C=C[C@](CCC=C(CCC=C(C)C)C)(O)C C=C[C@]CCC=CCCC=CC)C)))))C)))))O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/t15-/m1/s1 FQTLCLSUCSAZDY-OAHLLOKOSA-N C=CC;CC=C(C)C;CO IMPPAT3_PHYID008966 CID_6441344 Dimethylionone ionone |dimethyl ionone|Dimethylionone CID_6441344 7FHT56106E SCHEMBL2857543 CCC(=O)/C(=C/C1C(=CCCC1(C)C)C)/C CCC=O)/C=C/CC=CCCC6C)C)))))C))))/C InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+ UNAJREJGSQDJGU-ZRDIBKRKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C(\C)C(C)=O;CC=C(C)C IMPPAT3_PHYID008967 CID_638015 Retinal retinal|Retinal CID_638015 CHEMBL81379 CHEBI:17898 ZINC000004228262 RR725D715M SCHEMBL106993 MolPort-003-850-152 O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C O=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C)C IMPPAT3_PHYID008968 CID_11611 2-Heptene 2-heptene CID_11611 CCCCC=CC CCCCC=CC InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3 OTTZHAVKAVGASB-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID008969 CID_522417 (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one tagetonol CID_522417 SCHEMBL5803753 C=CC(CC(=O)CC(C)C)(O)C C=CCCC=O)CCC)C)))))O)C InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3 HPKAJXIDKBSLHJ-UHFFFAOYSA-N C=CC;CC(C)=O;CO IMPPAT3_PHYID008970 CID_91691738 2-(4-Methylenecyclohexyl)propan-2-yl acetate delta-terpinyl acetate CID_91691738 CHEBI:132829 ZINC000014588944 CC(=O)OC(C1CCC(=C)CC1)(C)C CC=O)OCCCCC=C)CC6))))))C)C InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3 IWKXKWUCSZHJEK-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 COC(C)=O;C=C(C)C IMPPAT3_PHYID008971 CID_85978 Hex-2-en-3-ol hex-2-en-3-ol CID_85978 CCCC(=CC)O CCCC=CC))O InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,7H,3,5H2,1-2H3 SPWMFXSIAMGJPC-UHFFFAOYSA-N CC=C(C)O IMPPAT3_PHYID008972 CID_854498 trans-Sobrerol trans-sobrerol CID_854498 CHEMBL2374961 ZINC000000407097 AI0NX02O35 SCHEMBL19834 CC1=CC[C@H](C[C@@H]1O)C(O)(C)C CC=CC[C@H]C[C@@H]6O)))CO)C)C InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1 OMDMTHRBGUBUCO-BDAKNGLRSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID008973 CID_15038462 Impressic Acid impressic acid CID_15038462 CHEMBL1271693 ZINC000064539318 O[C@@H]1C[C@@H]2[C@H]3[C@@H](CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O)C(=C)C O[C@@H]C[C@@H][C@H][C@@H]CC[C@@]5CC[C@]9[C@][C@H]%13[C@@]C)CC[C@H]C[C@@H]6CC%10)))C)C))O))))))C))C))))C=O)O)))))C=C)C InChI=1S/C30H48O4/c1-17(2)18-8-13-30(25(33)34)15-14-28(6)19(23(18)30)16-20(31)24-27(5)11-10-22(32)26(3,4)21(27)9-12-29(24,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 CQYNGKPLHGNVHC-LEBDGTJJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C;CC(=O)O IMPPAT3_PHYID008974 CID_564412 3-Methyl-1-(3-methylfuran-2-yl)but-2-en-1-one dehydroelsholtzia ketone|naginata ketone|naginataketone|Naginata ketone CID_564412 CC(=CC(=O)c1occc1C)C CC=CC=O)coccc5C))))))))C InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3 XWFVDCOWPBJQFH-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)C=C(C)C;coc IMPPAT3_PHYID008975 CID_77648 2,4,6-Trimethylanisole 2-methoxy-1,3,5-trimethylbenzene CID_77648 ZINC000002598023 SCHEMBL129762 MolPort-001-770-624 COc1c(C)cc(cc1C)C COccC)cccc6C)))C InChI=1S/C10H14O/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-4H3 NNVKEOMPDSKFGZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID008976 CID_3084495 3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol elshotzidol CID_3084495 OC(C(O)(C)C)Cc1occc1C OCCO)C)C))Ccoccc5C InChI=1S/C10H16O3/c1-7-4-5-13-8(7)6-9(11)10(2,3)12/h4-5,9,11-12H,6H2,1-3H3 GVWLWKOBGSTYTA-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;coc IMPPAT3_PHYID008977 CID_44258061 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5-o-beta-d-glucopyranoside-3,4,5,7-tetrahydroxyflavone|luteolin-5-glucoside|luteolin-5-o-b-d-glucoside|luteolin-5-o-beta-d-glucopyranoside|luteolin-5-o-beta-d-glucoside|luteolin-5-o-β-d-glucoside CID_44258061 SCHEMBL17064117 OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16?,18-,19+,20?,21-/m1/s1 KBGKQZVCLWKUDQ-NFRVFMFJSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID008978 CID_12311396 Alpha-Longipinene Alpha-Longipinene|alpha longipinene|alpha-longipinene|(+)-α-longipinene|alpha-longipinene|(+)-alpha-Longipinene CID_12311396 CHEBI:62752 104AN9V5Q1 CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(C)C CC=CC[C@@H][C@@H][C@H]6[C@@]4C)CCCC7C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1 HICYDYJTCDBHMZ-COMQUAJESA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1=CC2C3CCCCC2C3C1 CC=C(C)C IMPPAT3_PHYID008979 CID_12545759 Hexan-3-yl acetate 3-hexyl-acetate CID_12545759 SCHEMBL282321 CCCC(OC(=O)C)CC CCCCOC=O)C)))CC InChI=1S/C8H16O2/c1-4-6-8(5-2)10-7(3)9/h8H,4-6H2,1-3H3 RTIAQOLKVLAEAU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID008980 CID_15172 3-Buten-2-ol, 4-phenyl- 4-phenylbut-3-en-2-ol CID_15172 CC(C=Cc1ccccc1)O CCC=Ccccccc6))))))))O InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3 ZIJWGEHOVHJHKB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC;CO IMPPAT3_PHYID008981 CID_71752919 4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde vanillin glucoside CID_71752919 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O.COc1cc(C=O)ccc1O OC[C@H]O[C@@H]Occcccc6OC))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O.COcccC=O))ccc6O InChI=1S/C14H18O8.C8H8O3/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14;1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10-14,16-19H,6H2,1H3;2-5,10H,1H3/t10-,11-,12+,13-,14-;/m1./s1 NQWSTOJMPNBTIR-ABJJILNISA-N CO;cO;cO[C@@H](C)OC;cOC;cC=O IMPPAT3_PHYID008982 CID_8223 Ergotamine Ergotamine CID_8223 CHEMBL442 CHEBI:64318 ZINC000052955754 PR834Q503T SCHEMBL1483 O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@]C)O[C@@]NC5=O))[C@@H]Ccccccc6)))))))C=O)N[C@H]6CCC5))))))))O InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 XCGSFFUVFURLIX-VFGNJEKYSA-N CC(CC1CC2C3CCCC3C(C)C(CC3CCCCC3)C2C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)C(CC3CCCCC3)N2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 C[C@@]1(NC(C)=O)O[C@@](O)(C)N(C)C1=O;CN(C)C(=O)C;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID008983 CID_98285 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid 1,2,3,4-tetrahydro-β-carboline-3-carboxylic acids CID_98285 CHEMBL149177 CHEBI:91151 SCHEMBL416558 MolPort-000-142-003 OC(=O)C1NCc2c(C1)c1ccccc1[nH]2 OC=O)CNCccC6)cccccc6[nH]9 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) FSNCEEGOMTYXKY-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 CC(=O)O;CNC;c[nH]c IMPPAT3_PHYID008984 CID_417182 Vilangin vilangin|Vilangin CID_417182 CHEMBL1995222 ZINC000073407698 DN22FU5SDN CCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)CC1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCC CCCCCCCCCCCC=CO)C=O)C=CC6=O))O))CC=CO)C=O)C=CC6=O))O))CCCCCCCCCCC InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3 SSBANIVTGNXXSJ-UHFFFAOYSA-N CC1CCC(C)C(CC2CC(C)CCC2C)C1 OC1CCC(O)C(CC2CC(O)CCC2O)C1 O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1 CC1=C(O)C(=O)C(C)=C(O)C1=O IMPPAT3_PHYID008985 CID_23677950 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium potassium embelate CID_23677950 CCCCCCCCCCCC1=C(O)C(=CC(=O)C1=O)[O-].[K+] CCCCCCCCCCCC=CO)C=CC=O)C6=O))))[O-].[K+] InChI=1S/C17H26O4.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21;/h12,18,20H,2-11H2,1H3;/q;+1/p-1 JTDBRMZIXLDYMK-UHFFFAOYSA-M CC1CCCCC1C OC1CCCCC1O O=C1C=CC=CC1=O CC1=C(O)C([O-])=CC(=O)C1=O;[K+] IMPPAT3_PHYID008986 CID_102523309 [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate doronine CID_102523309 CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C CNCC[C@H]OC=O)[C@@]O)C[C@H][C@@]C=O)OCC=CC%16))C%12=O))))))C)OC=O)C))))C)))[C@H]Cl)C InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1 VGRSISYREBBIAL-MWTIQZJTSA-N CC1CCCCC(C)CC2CCCCCC(CC1)C2C OC1CCCCC(O)OC2CCNCCC(CO1)C2O O=C1CCCCC(=O)OC2CCNCC=C(CO1)C2=O CN(C)C;COC(=O)C;CO;CC=C(C)C(=O)C;CC(=O)OC;CCl IMPPAT3_PHYID008987 CID_5281752 Senkirkine Senkirkine|senkirkine CID_5281752 CHEMBL470059 CHEBI:9111 X65P7V4LVJ C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCNCC[C@@H]OC/%16=O)))C8=O)))))C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1 HPDHKHMHQGCNPE-QLJRNOHWSA-N CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C CC1CCCC(O)OCC2CCNCCC(OC1O)C2O C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C(=O)C;CN(C)C IMPPAT3_PHYID008988 CID_169779 Emiline emiline CID_169779 CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C CCCCC=C)CC)O)C=O)OCC=CC[N+]C5[C@H]OC%15=O)))CC5)))O))C InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1 NJNQFHVIXUJHSN-FBHNOXKOSA-N CC1CCC(C)CC2CCC3CCC(CCC(C)C1)C32 CC1CCC(O)OC2CCN3CCC(COC(O)C1)C23 C=C1CCC(=O)OC2CC[NH+]3CC=C(COC(=O)C1)C23 C=C(C)C;CO;COC(=O)C;CC1=CC[N+](C)(C)C1(O)C;CC(=O)OC IMPPAT3_PHYID008989 CAS_155354-92-0 Isomillinol isomillinol COc1ccc(c(c1)O)[C@@H]1COc2c(C1)cc(c(c2)O)C(C=C)(C)C COcccccc6)O))[C@@H]COccC6)cccc6)O))CC=C))C)C InChI=1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-20(13)11-19(17)23)16-7-6-15(24-4)10-18(16)22/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3/t14-/m0/s1 FSGITBYHHHOHAL-AWEZNQCLSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO;C=CC IMPPAT3_PHYID008990 CID_124034 Swertisin swertisin|Swertisin|swertisin(5,4-dihydroxy-7-methoxy-6-c-beta-d-glucopyranosyl flavone) CID_124034 CHEMBL486415 CHEBI:131838 ZINC000013761324 SCHEMBL2778665 MolPort-039-339-153 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6))O InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1 ABRULANJVVJLFI-DGHBBABESA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;COC;cOC;cO;c=O;coc IMPPAT3_PHYID008991 CID_442435 Swertiamarin swertiamarin CID_442435 CHEMBL456138 CHEBI:9370 ZINC000004098354 4038595T7Y SCHEMBL422560 MolPort-001-741-024 C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@@]6O)CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 HEYZWPRKKUGDCR-QBXMEVCASA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID008992 CAS_22108-77-6 Gentiocrucine gentiocrucine N/C=C/1\C(=O)CCOC1=O N/C=C\C=O)CCOC\6=O InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+ JCVFDMOXFXJTSJ-ONEGZZNKSA-N CC1CCCC(C)C1C CC1C(O)CCOC1O C=C1C(=O)CCOC1=O N/C=C1\C(=O)CCOC1=O IMPPAT3_PHYID008993 CID_191120 Erythrocentaurin erythrocentaurin|erythrocentaurine CID_191120 CHEMBL3397161 ZINC000003652723 295RS6D94V SCHEMBL1649253 MolPort-047-585-543 O=Cc1cccc2c1CCOC2=O O=Ccccccc6CCOC6=O InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2 TUADBWMDDLWUME-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC=O;cC(=O)OC IMPPAT3_PHYID008994 CID_44258349 Isoswertisin 5-O-glucoside isoswertisin 5-o-glucoside|isoswertisin-5-o-glucoside CID_44258349 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6))O)))))))))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O InChI=1S/C28H32O15/c1-39-14-7-15(42-28-25(38)23(36)21(34)17(9-30)43-28)18-12(32)6-13(10-2-4-11(31)5-3-10)40-26(18)19(14)27-24(37)22(35)20(33)16(8-29)41-27/h2-7,16-17,20-25,27-31,33-38H,8-9H2,1H3/t16?,17?,20-,21-,22+,23+,24?,25?,27+,28-/m1/s1 BDXOJJDLYMCIFK-FPLGPEGNSA-N CC1CC(C2CCCCC2)CC2C(C3CCCCC3)CCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2C(C3CCCCO3)CCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)ccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;COC;cOC;coc;c=O;cO IMPPAT3_PHYID008995 CID_115149 Amarogentin amarogentin|chiratin|amarogentin CID_115149 CHEBI:2622 ZINC000003982136 5L82GT5I0W SCHEMBL1031187 MolPort-005-945-187 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)ccO)cccc6cccccc6)O))))))))O InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1 DBOVHQOUSDWAPQ-WTONXPSSSA-N CC1CCCC2CC(CC3CCCCC3CC(C)C3CCCCC3C3CCCCC3)CCC12 OC1OCCC2CC(OC3OCCCC3OC(O)C3CCCCC3C3CCCCC3)OCC21 O=C1OCCC2CC(OC3OCCCC3OC(=O)c3ccccc3-c3ccccc3)OC=C12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;cC(=O)OC;cO IMPPAT3_PHYID008996 CID_5281564 Enicoflavine enicoflavine|enicoflavine|Enicoflavine CID_5281564 CHEBI:4794 C=CC(C1(O)CCOC(=O)/C/1=C/N)C=O C=CCCO)CCOC=O)/C/6=C/N))))))))C=O InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5- GBJQPSBGSKNYHV-YVMONPNESA-N CC1CCCCC1C CC1CCCOC1O C=C1CCCOC1=O C=CC;CO;COC(=O)/C(=C/N)C;CC=O IMPPAT3_PHYID008997 CID_16091524 Ternstroside F tetraacetate,3,acyl-3,4-dehydrogentiopicroside CID_16091524 CHEBI:66208 ZINC000035066243 OC[C@H]1O[C@@H](OCCc2cc(O)c(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(c(c1)O)O OC[C@H]O[C@@H]OCCcccO)ccc6O)))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)Ccccccc6)O))O InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1 OHBCQZHHEGRATF-MIUGBVLSSA-N CC(CC1CCCCC1)CC1CCCCC1CCCC1CCCCC1 OC(CC1CCCCC1)OC1CCCOC1OCCC1CCCCC1 O=C(Cc1ccccc1)OC1CCCOC1OCCc1ccccc1 CO;cO;CO[C@@H](C)OC;CC(=O)OC IMPPAT3_PHYID008998 CID_6439215 N-(2-Hydroxyethyl)-3-methylthiopropenamide entadamide a CID_6439215 CHEMBL2235398 SCHEMBL18297867 CS/C=C/C(=O)NCCO CS/C=C/C=O)NCCO InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ NBRCIHAGNJRRRI-GORDUTHDSA-N CNC(=O)/C=C/SC;CO IMPPAT3_PHYID008999 CID_21594206 Entagenic acid entagenic acid|Entagenic acid|entagenic acids|entagenic acids CID_21594206 CHEMBL2235397 ZINC000103209651 SCHEMBL2974825 O[C@H]1[C@@H](O)[C@]2(CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@]12C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C)C(=O)O O[C@H][C@@H]O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@]%146C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C))))C=O)O InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1 BUOLSBLQAQNNJC-ROVCOPEHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID009000 CID_14104237 Phaseoloidin phaseoloidin|Phaseoloidin|phaseoloidin(homogentisic acid 2-o-β-d-glucopyranoside,c14h18o9) CID_14104237 CHEMBL2235399 MolPort-046-851-698 OC[C@H]1O[C@@H](Oc2ccc(cc2CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6CC=O)O)))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1 MVFYXXNAFZRZAM-RGCYKPLRSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;CC(=O)O;cO IMPPAT3_PHYID009001 CID_15108711 2-Hydroxy-5-butoxyphenylacetic acid 2-hydroxy-5-butoxyphenylacetic acid CID_15108711 ZINC000013339699 CCCCOc1ccc(c(c1)CC(=O)O)O CCCCOcccccc6)CC=O)O))))O InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15) TUTWQVWAOIMZDH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(=O)O;cO IMPPAT3_PHYID009002 CID_13790504 Methyl 2-(2,5-dihydroxyphenyl)acetate 2,5-dihydroxyphenyl acetic acid methyl ester CID_13790504 SCHEMBL3545527 COC(=O)Cc1cc(O)ccc1O COC=O)CcccO)ccc6O InChI=1S/C9H10O4/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4,10-11H,5H2,1H3 ULASCVJUGWDMFN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cO IMPPAT3_PHYID009003 CID_6433933 Dioleic acid, diester with glycerol Diolein CID_6433933 ZINC000078980103 SCHEMBL17099733 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O CCCCCCCC/C=C\CCCCCCCC=O)OCCCOC=O)CCCCCCC/C=C/CCCCCCCC))))))))))))))))))))O InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+ DRAWQKGUORNASA-YAFCTCPESA-N C/C=C/C;C/C=C\C;CO;COC(C)=O IMPPAT3_PHYID009004 CID_193760 (2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid o-(beta-d-glucopyranosyl)-l-tyrosine|tyrosine glucoside CID_193760 ZINC000028642631 OC[C@H]1O[C@@H](Oc2ccc(cc2)C[C@@H](C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C[C@@H]C=O)O))N))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H21NO8/c16-9(14(21)22)5-7-1-3-8(4-2-7)23-15-13(20)12(19)11(18)10(6-17)24-15/h1-4,9-13,15,17-20H,5-6,16H2,(H,21,22)/t9-,10+,11+,12-,13+,15+/m0/s1 JZAFZYMRELRTKL-MYMCGMNMSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;CC(=O)O;CN IMPPAT3_PHYID009005 CID_3035981 Entadamide B entadamide b CID_3035981 SCHEMBL10626630 OCCNC(=O)CC(SC)SC OCCNC=O)CCSC))SC InChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10) YACJUWJRBSAQIG-UHFFFAOYSA-N CO;CNC(C)=O;CSC(C)SC IMPPAT3_PHYID009006 CID_44584184 Methyl echinocystate methyl echinocystate CID_44584184 CHEMBL516145 ZINC000040848707 COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C COC=O)[C@]CCCC[C@@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C InChI=1S/C31H50O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28+,29-,30-,31-/m1/s1 ZSRIUUWYDGCPHU-HPXKIVQKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID009007 CID_5281441 Enhydrin enhydrin|Enhydrin|Enhydrin CID_5281441 ZINC000004098064 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C)C(=C)C(=O)O2 COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]\%11OC=O)C))))OC=O)[C@]C)O[C@@H]3C)))))))C=C)C=O)O5 InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 VCBNPTWPJQLHQN-FQAPAZNFSA-N CC(CC1CCCCCC2CC2C2CC(C)C(C)C12)C1CC1 CC1C(O)OC2C3OC3CCCCCC(OC(O)C3CO3)C12 C=C1C(=O)OC2C3OC3CCC=CCC(OC(=O)C3CO3)C12 C/C=C(/C(=O)OC)C;C[C@]1(C)O[C@@H]1C;CC(=O)OC;C[C@H]1O[C@@]1(C)C(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID009008 CID_101915963 Fluctuadin fluctuadin CID_101915963 ZINC000523042158 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]\%11OC=O)C))))OC=O)C=C)C)))))C=C)C=O)O5 InChI=1S/C22H26O9/c1-10(2)19(24)29-16-14-11(3)20(25)30-17(14)18-22(5,31-18)9-7-8-13(21(26)27-6)15(16)28-12(4)23/h8,14-18H,1,3,7,9H2,2,4-6H3/b13-8+/t14-,15+,16+,17+,18-,22-/m1/s1 LJKGHMJIYVXYAL-NIWVQZBGSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 C/C=C(/C(=O)OC)C;C[C@]1(C)O[C@@H]1C;CC(=O)OC;C=C(C)C(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID009009 CID_101250074 methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-4-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate fluctuanin CID_101250074 ZINC000523041484 C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=C\CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C(=O)OC)/C C/C=C\C=O)O[C@@H][C@@H]OC=O)C)))/C=C\CC[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C=O)OC))))))))/C InChI=1S/C23H28O9/c1-7-11(2)20(25)30-17-15-12(3)21(26)31-18(15)19-23(5,32-19)10-8-9-14(22(27)28-6)16(17)29-13(4)24/h7,9,15-19H,3,8,10H2,1-2,4-6H3/b11-7-,14-9+/t15-,16+,17+,18+,19-,23-/m1/s1 FRJDOHXLSCQTIL-CXJCHJHQSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 C/C=C(/C)C(=O)OC;CC(=O)OC;C/C=C(/C(=O)OC)C;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID009010 CID_527108 cis-1,2-Dihydroperillaldehyde cis-1,2-dihydroperillaldehyde|trans-1,2-dihydroperillaldehyde CID_527108 SCHEMBL4275139 O=CC1CCC(CC1)C(=C)C O=CCCCCCC6))C=C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3 AOVAKEPXEOVCEW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC=O;C=C(C)C IMPPAT3_PHYID009011 CID_443456 Dtxsid40962633 gibberellin a9 CID_443456 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCCC2(C)C(=O)O3 OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@@H]C5)CC7)))))))CCCC6C)C=O)O7 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17?,18+,19-/m1/s1 MHVYWTXXZIFXDT-MMZROTCTSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CC(=O)OC IMPPAT3_PHYID009012 CID_10883375 Gibberellin A13 gibberellin a13 CID_10883375 CHEBI:72598 ZINC000059211674 SCHEMBL10779830 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H]2C(=O)O)[C@](C)(C(=O)O)[C@H](CC1)O)C(=O)O C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H][C@@H]9C=O)O)))[C@]C)C=O)O))[C@H]CC6))O))))C=O)O InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 UYRCHWLYXIQJKK-HMRRIYTKSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID009013 CID_161171 Ephedroxane ephedroxane CID_161171 CHEBI:81372 ZINC000001672056 SCHEMBL1743559 C[C@@H]1N(C)C(=O)O[C@@H]1c1ccccc1 C[C@@H]NC)C=O)O[C@@H]5cccccc6 InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1 MNYARIILPGRTQL-WPRPVWTQSA-N CC1CCC(C2CCCCC2)C1 OC1NCC(C2CCCCC2)O1 O=C1NCC(c2ccccc2)O1 CN1CCOC1=O IMPPAT3_PHYID009014 CID_7028 Pseudoephedrine d-pseudoephedrine|(+)-isoephedrine|(+)-pseudoephedrine|pseudoephedrine|(+)pseudoephedrine|ψ-ephedrine|ephedrine, pseudo (+)|ephedrine, pseudo|pseudo-ephedrine|pseudoephedrine (+) CID_7028 CHEMBL1590 CHEBI:51209 ZINC000000020259 7CUC9DDI9F SCHEMBL4368 CN[C@H]([C@H](c1ccccc1)O)C CN[C@H][C@H]cccccc6))))))O))C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;CO IMPPAT3_PHYID009015 CID_64782 Methylephedrine (-)-methylephedrine|l-n-methyl-ephedrine|ephedrine, n-methyl (-) CID_64782 CHEMBL445001 CHEBI:113556 ZINC000000000491 SHS9PGQ2LS SCHEMBL99673 O[C@@H]([C@@H](N(C)C)C)c1ccccc1 O[C@@H][C@@H]NC)C))C))cccccc6 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 FMCGSUUBYTWNDP-ONGXEEELSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN(C)C IMPPAT3_PHYID009016 CID_10297 (-)-Norephedrine (-)-nor-ephedrine|(-)-norephedrine|ephedrine, nor (-) CID_10297 CHEMBL136560 CHEBI:80680 ZINC000000157545 57B9YG5Y1E SCHEMBL152038 O[C@H](c1ccccc1)[C@@H](N)C O[C@H]cccccc6))))))[C@@H]N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1 DLNKOYKMWOXYQA-CBAPKCEASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN IMPPAT3_PHYID009017 CID_5322112 2,3,4-Trimethyl-5-phenyloxazolidine 2,3,4-trimethyl-5-phenyloxazolidine CID_5322112 CN1C(C)OC(C1C)c1ccccc1 CNCC)OCC5C))cccccc6 InChI=1S/C12H17NO/c1-9-12(14-10(2)13(9)3)11-7-5-4-6-8-11/h4-10,12H,1-3H3 HHPJDYZRNRHFBT-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CNCO2)CC1 c1ccc(C2CNCO2)cc1 CC1OCCN1C IMPPAT3_PHYID009018 CID_156055 Ephedradine B ephedradine-b CID_156055 ZINC000085504886 COc1cc(ccc1O)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=O)NCCC1 COcccccc6O))))[C@@H]Occ[C@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17 InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1 OZQWWKNRYQISEO-ZGOJTZKKSA-N CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 CNC(=O)C;cOC;cO;CN(C)C(=O)C;CNC IMPPAT3_PHYID009019 CID_558490 Ephedradine c ephedradine-c CID_558490 COc1cc(ccc1OC)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1 COcccccc6OC)))))COccC5C=O)NCCCCNCCCNCcc%16)cc%18)))CC=O)NCCC%17 InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35) ROGWZMZVDLVUGM-UHFFFAOYSA-N CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 cOC;CNC(=O)C;CC(=O)N(C)C;CNC IMPPAT3_PHYID009020 CID_12877783 L-tyrosine betaine maokhine(l-tyrosine betaine) CID_12877783 CHEBI:126352 [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1ccc(cc1)O [O-]C=O)[C@@H][N+]C)C)C))Ccccccc6))O InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m0/s1 KDVBLCRQNNLSIV-NSHDSACASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)[O-];C[N+](C)(C)C;cO IMPPAT3_PHYID009021 CID_16667682 (1R)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride ephedrine hydrochloride CID_16667682 CNC([C@@H](c1ccccc1)O)C.Cl CNC[C@@H]cccccc6))))))O))C.Cl InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8?,10-;/m0./s1 BALXUFOVQVENIU-LQRGNCEWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;CO;Cl IMPPAT3_PHYID009022 CID_7059596 (+)-N-Methylpseudoephedrine d-n-methyl-pseudoephedrine CID_7059596 CHEBI:81373 ZINC000003874419 SCHEMBL907777 O[C@H]([C@@H](N(C)C)C)c1ccccc1 O[C@H][C@@H]NC)C))C))cccccc6 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1 FMCGSUUBYTWNDP-GXSJLCMTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN(C)C IMPPAT3_PHYID009023 CID_231502 1-Methyl-3,4-dihydroisoquinoline 1-methyl-3,4-dihydropyrrolopyrazine CID_231502 ZINC000001641687 SCHEMBL30310 MolPort-001-790-154 CC1=NCCc2c1cccc2 CC=NCCcc6cccc6 InChI=1S/C10H11N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5H,6-7H2,1H3 JZZLDIIDMFCOGF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 C1=NCCc2ccccc21 cC(C)=NC IMPPAT3_PHYID009024 CID_102023 (+)-N-Methylephedrine (+)-methylephedrine|methylephedrine|n-methylephedrine CID_102023 ZINC000003643826 VP306Z33KI SCHEMBL2712293 O[C@H]([C@H](N(C)C)C)c1ccccc1 O[C@H][C@H]NC)C))C))cccccc6 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m1/s1 FMCGSUUBYTWNDP-MWLCHTKSSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CN(C)C IMPPAT3_PHYID009025 CID_101130 2,3-Dihydro-2-methylbenzofuran 2,3-dihydro-2-methylbenzofuran CID_101130 SCHEMBL765957 MolPort-001-782-180 CC1Cc2c(O1)cccc2 CCCccO5)cccc6 InChI=1S/C9H10O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7H,6H2,1H3 BWCJVGMZEQDOMY-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 cOC IMPPAT3_PHYID009026 CID_69144 Isobutyrophenone isobutyrophenone CID_69144 CHEMBL3187314 ZINC000001693601 8L53972NTZ SCHEMBL163939 MolPort-001-787-584 CC(C(=O)c1ccccc1)C CCC=O)cccccc6)))))))C InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 BSMGLVDZZMBWQB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID009027 CID_13747942 (4-Isopropyl-2-cyclohexen-1-yl)methanol, cis- cis-p-menth-2-en-7-ol CID_13747942 OC[C@H]1CC[C@H](C=C1)C(C)C OC[C@H]CC[C@H]C=C6))CC)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+/m1/s1 JWRJGMUBDGIGRT-ZJUUUORDSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID009028 CID_12578 4'-Isopropylacetophenone 4-isopropylacetophenone CID_12578 ZINC000001648505 742ZKZ2A6D SCHEMBL182327 MolPort-000-156-631 CC(c1ccc(cc1)C(=O)C)C CCcccccc6))C=O)C))))))C InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3 PDLCCNYKIIUWHA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID009029 CID_69714 2'-Hydroxy-5'-methoxyacetophenone 2-hydroxy-5-methoxy acetophenon|2-hydroxy-5-methoxy acetophenone CID_69714 ZINC000000160317 SCHEMBL312754 MolPort-000-144-466 COc1ccc(c(c1)C(=O)C)O COcccccc6)C=O)C)))O InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 MLIBGOFSXXWRIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC;cO IMPPAT3_PHYID009030 CID_443162 (-)-alpha-Terpineol terpineol, alpha (-)|terpineol, alpha, (-)|(-)-α-terpineol CID_443162 CHEMBL447597 CHEBI:128 ZINC000000967595 21M14KDA67 SCHEMBL980991 MolPort-003-932-718 CC1=CC[C@H](CC1)C(O)(C)C CC=CC[C@H]CC6))CO)C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 WUOACPNHFRMFPN-SECBINFHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID009031 CID_12507 4-Methoxystyrene 4-methoxystyrene|4-vinylanisole|p-methoxystyrene|para-vinylanisole CID_12507 ZINC000001675020 2ISH8T4A6E SCHEMBL28436 MolPort-001-784-277 COc1ccc(cc1)C=C COcccccc6))C=C InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3 UAJRSHJHFRVGMG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C;cOC IMPPAT3_PHYID009032 CID_21676348 Ephedrannin A ephedrannin a CID_21676348 ZINC000095619715 SCHEMBL11130617 Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O Occcccc6))coccc=O)c6O)))cO)ccc6[C@@H]ccO)cccc6O[C@]O%12)[C@H]%10O))cccccc6))O)))))))))O InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1 GPBSBBVDERLESN-QZFRTWIZSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC3(C4CCCCC4)CC4CCCCC4C(C3)C12 OC1CC(C2CCCCC2)OC2C1CCC1OC3(C4CCCCC4)CC(C4CCCCC4O3)C12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1(c2ccccc2)CC3c2ccccc2O1 cO;CO;coc;c=O;cO[C@](c)(C)Oc IMPPAT3_PHYID009033 CID_442687 Mahuannin D mahuannin d CID_442687 ZINC000004098618 SCHEMBL4742863 Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O Occcccc6))[C@H]OccC[C@H]6O)))cO)ccc6[C@H]C[C@@]O6)Occ6cO)ccc6)O)))))))cccccc6))O InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 BHGCRZWUKWPRDM-JAPFCTHZSA-N C1CCC(C2CCC3CCC4CC5(C6CCCCC6)CC6CCCCC6C(C5)C4C3C2)CC1 C1CCC(C2CCC3CCC4OC5(C6CCCCC6)CC(C6CCCCC6O5)C4C3O2)CC1 c1ccc(C2CCc3ccc4c(c3O2)C2CC(c3ccccc3)(Oc3ccccc32)O4)cc1 cO;cOC;CO;cO[C@@](c)(C)Oc IMPPAT3_PHYID009034 CID_5281698 Sexangularetin sexangularetin|Sexangularetin CID_5281698 CHEBI:9131 ZINC000005998554 SCHEMBL1608916 MolPort-039-338-723 COc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O COccO)cccc6occccccc6))O)))))cc6=O))O))))))O InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 AZFYHRHUTXBGJS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009035 CID_4678093 Decanoate caprate CID_4678093 CHEBI:27689 CCCCCCCCCC(=O)[O-] CCCCCCCCCC=O)[O-] InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1 GHVNFZFCNZKVNT-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID009036 CID_4398339 Hexanoate caproate CID_4398339 CHEBI:17120 CCCCCC(=O)[O-] CCCCCC=O)[O-] InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 FUZZWVXGSFPDMH-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID009037 CID_119389 Octanoate caprylate CID_119389 CHEBI:25646 CCCCCCCC(=O)[O-] CCCCCCCC=O)[O-] InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 WWZKQHOCKIZLMA-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID009038 CID_73635 Homoeriodictyol homoeriodictyol CID_73635 CHEMBL490170 CHEBI:74960 ZINC000004098322 EHE7H3705C SCHEMBL39497 MolPort-046-153-732 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O COcccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID009039 CID_16132398 Oenothein B oenothein b CID_16132398 O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@@H]([C@H]4OC(=O)c4c(-c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O)))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54+,55-,56+,57+,58-,67-,68+/m1/s1 SHYSVHSGJVNSLX-MQPGLQCDSA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C(O)OCC2O1)C1CCCCC1 O=C(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3C(=O)OCC2O1)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO;cOc;cC(=O)O[C@@H](C)OC;CO IMPPAT3_PHYID009040 CID_490367 19Alpha-Hydroxyasiatic Acid 19alpha-hydroxyasiatic acid|19-alpha-hydroxyasiatic acids|23-hydroxytormentic acid|23-oh-tormentic acid CID_490367 CHEMBL515920 CHEBI:67915 ZINC000042876689 SCHEMBL5797542 MolPort-046-158-545 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@@H]CC6))C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1 YCOKATFNRPZIIU-NIZSJLHKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID009041 CID_442867 Palustrine palustrine CID_442867 CHEBI:7902 CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O CC[C@@H][C@@H]CC=C[C@H]N6CCCNCCCCNC=O)C%13)))))))))))))))))O InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1 YBZUGUWOQLUNKD-PMPSAXMXSA-N CC1CCCCCCCCCC2CCCCC2C1 OC1CC2CCCCN2CCCNCCCCN1 O=C1CC2C=CCCN2CCCNCCCCN1 CC=CC;CN(C)C;CNC;CNC(=O)C;CO IMPPAT3_PHYID009042 CID_10690 Gluconic acid gluconic acid CID_10690 CHEMBL464345 CHEBI:33198 ZINC000001531008 R4R8J0Q44B SCHEMBL971 MolPort-003-934-936 OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O OC[C@H][C@H][C@@H][C@H]C=O)O))O))O))O))O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N CO;CC(=O)O IMPPAT3_PHYID009043 CID_151152 Threonic acid threonic acid CID_151152 CHEBI:49059 ZINC000000901060 NTD0MI8XRT SCHEMBL113115 OC[C@H]([C@@H](C(=O)O)O)O OC[C@H][C@@H]C=O)O))O))O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 JPIJQSOTBSSVTP-GBXIJSLDSA-N CO;CC(=O)O IMPPAT3_PHYID009044 CID_23266570 6-Chloroapigenin 6-chloroapigenin CID_23266570 ZINC000059732086 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Cl)O Occcccc6))ccc=O)cco6)cccc6O))Cl))O InChI=1S/C15H9ClO5/c16-14-10(19)6-12-13(15(14)20)9(18)5-11(21-12)7-1-3-8(17)4-2-7/h1-6,17,19-20H FPZXJLZOPYXNPR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc;cCl IMPPAT3_PHYID009045 CID_14730806 Apigenin 5-O-beta-D-glucopyranoside apigenin 5-glucoside|apigenin-5-glucoside|apigenin-5-o-beta-d-glucoside CID_14730806 CHEMBL3747599 ZINC000059731487 MolPort-023-298-909 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 ZFPMFULXUJZHFG-QNDFHXLGSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID009046 CID_5318021 Herbacitrin herbacitrin CID_5318021 ZINC000033831583 SCHEMBL1651990 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6O))occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-11-13(25)16(28)18(30)21(32-11)31-10-5-9(24)12-15(27)17(29)19(33-20(12)14(10)26)7-1-3-8(23)4-2-7/h1-5,11,13,16,18,21-26,28-30H,6H2/t11-,13-,16+,18-,21-/m1/s1 RSPZVQZNRINVPE-ZGNDCXKCSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID009047 CID_101587911 (2R,3S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one dolichosterone CID_101587911 O[C@H]([C@H]([C@H]1CCC2C1(C)CCC1C2CC(=O)C2C1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O O[C@H][C@H][C@H]CCCC5C)CCCC6CC=O)CC6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))[C@@H]C=C)CC)C)))O InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3/t16-,17?,18+,19?,20?,21?,23-,24+,25+,26+,27?,28?/m0/s1 CYPKCRFYMBXYBU-HXOLDDPBSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C;C=C(C)C IMPPAT3_PHYID009048 CID_102247460 Equisetumpyrone equisetumpyrone|Equisetumpyrone CID_102247460 ZINC000238745510 OC[C@H]1O[C@@H](Oc2c(O)cc(oc2=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)ccoc6=O)))/C=C/cccccc6)O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H20O11/c20-7-13-14(24)15(25)16(26)19(29-13)30-17-12(23)6-9(28-18(17)27)3-1-8-2-4-10(21)11(22)5-8/h1-6,13-16,19-26H,7H2/b3-1+/t13-,14-,15+,16-,19+/m1/s1 WDIZWIYNWPPECY-PMSYKMBQSA-N CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1OC(CCC2CCCCC2)CCC1OC1CCCCO1 O=c1oc(C=Cc2ccccc2)ccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cO;coc;c=O;c/C=C/c IMPPAT3_PHYID009049 CID_101654191 Protogenkwanin protogenkwanin|Protogenkwanin CID_101654191 COc1cc(O)c2c(c1)oc(cc2=O)C1(O)C=CC(C=C1)O COcccO)ccc6)occc6=O)))CO)C=CCC=C6))O InChI=1S/C16H14O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h2-9,17-18,20H,1H3 QGWPJKZWGKFVHY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(C2C=CCC=C2)oc2ccccc12 cOC;cO;coc;c=O;CO;CC=CC IMPPAT3_PHYID009050 CID_23719 3-Methoxypyridine 3-methoxy-pyridine CID_23719 ZINC000000403175 XV2A2D8595 SCHEMBL162478 MolPort-001-768-750 COc1cccnc1 COccccnc6 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 UMJSCPRVCHMLSP-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cOC;cnc IMPPAT3_PHYID009051 CID_3085044 Onitin 4-hydroxy-6-(2-hydroxy-ethyl)-2,2,5,7-tetramethyl-indanone|onitin|Onitin CID_3085044 CHEMBL261243 ZINC000014618143 SCHEMBL16489156 MolPort-022-398-788 OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C OCCccC)cccc6C))O))CCC5=O))C)C InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3 IWRJCMQFEMXOML-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cO;cC(=O)C IMPPAT3_PHYID009052 CID_5281762 5-O-Caffeoylshikimic acid 3-caffeoylshikimic-acid|5-caffeoyl-shikimic-acid|5-o-caffeoylshikimic-acid CID_5281762 CHEBI:2106 5U399BD0RZ MolPort-001-740-420 O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]CC=C[C@H][C@H]6O))O)))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 QMPHZIPNNJOWQI-GDDAOPKQSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CC=CCC1 c/C=C/C(=O)OC;CC(C(=O)O)=CC;CO;cO IMPPAT3_PHYID009053 CID_5322010 Triacontanedioic acid triacontanedioic acid CID_5322010 CHEBI:165389 SCHEMBL1236072 OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O OC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C30H58O4/c31-29(32)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33)34/h1-28H2,(H,31,32)(H,33,34) JADFUOUIMWDTFX-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID009054 CID_5320251 Octacosanedioic acid octacosanedioic acid CID_5320251 SCHEMBL2474037 OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O OC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C28H54O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-26H2,(H,29,30)(H,31,32) WHTKRYWWSTYDNH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID009055 CID_3009290 Petrosin petrosin CID_3009290 ZINC000085552642 C[C@H]1CN2CCC[C@@H]3[C@@H]2[C@@H](C1=O)CCCCC[C@@H]1CCCN2[C@H]1[C@H](CCCCC3)C(=O)[C@H](C2)C C[C@H]CNCCC[C@@H][C@@H]6[C@@H]C%10=O))CCCCC[C@@H]CCCN[C@H]6[C@H]CCCCC%20)))))C=O)[C@H]C6)C InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-,27+,28+/m0/s1 OCNVVYBTRKWBCO-JUZPTULESA-N CC1CCC2CCCC3CCCCCC4C(C)CCC5CCCC(CCCCCC1C32)C54 OC1CCN2CCCC3CCCCCC4C(O)CCN5CCCC(CCCCCC1C32)C45 O=C1CCN2CCCC3CCCCCC4C(=O)CCN5CCCC(CCCCCC1C32)C45 CN(C)C;CC(=O)C IMPPAT3_PHYID009056 CID_5282166 Quosp baimaside|quercetin 3-o-sophoroside CID_5282166 CHEMBL3979974 CHEBI:32082 ZINC000004654817 MolPort-039-339-147 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 RDUAJIJVNHKTQC-UJECXLDQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID009057 CID_13845880 28-Norbrassinolide norbrassinolide CID_13845880 ZINC000077311914 CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C CCC[C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6COC=O)[C@@H][C@]7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))O))O)))C InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1 CJNLSQRTIXIHGW-BNYRCUELSA-N CC1CCC2C3CCCC3CCC2C2CCCCC12 OC1OCC2C3CCCC3CCC2C2CCCCC12 O=C1OCC2C3CCCC3CCC2C2CCCCC12 COC(=O)C;CO IMPPAT3_PHYID009058 CHEMSPIDER_4478490 Palustridine Palustridine O=CN1CCCN2C(CC=CC2C(CC)O)CC(=O)NCCCC1 O=CNCCCNCCC=CC6CCC))O))))))CC=O)NCCCC%13 InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24) TYRJPNHABXLXHV-UHFFFAOYSA-N CC1CCCCCCCCCC2CCCCC2C1 OC1CC2CCCCN2CCCNCCCCN1 O=C1CC2CC=CCN2CCCNCCCCN1 CN(C=O)C;CN(C)C;CC=CC;CO;CNC(=O)C IMPPAT3_PHYID009059 CID_102846 3-Methylhexan-2-one 3-methyl-2-hexanone CID_102846 SCHEMBL64807 MolPort-003-910-807 CCCC(C(=O)C)C CCCCC=O)C))C InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3 GYWYASONLSQZBB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009060 CID_558476 2-Cyclohexen-1-ol, 2,4,4-trimethyl- 2,4,4-trimethyl-2-cyclohexenol CID_558476 SCHEMBL1305369 OC1CCC(C=C1C)(C)C OCCCCC=C6C)))C)C InChI=1S/C9H16O/c1-7-6-9(2,3)5-4-8(7)10/h6,8,10H,4-5H2,1-3H3 ICOGGQPDWLYTOZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID009061 CID_10108 3,5,5-Trimethylcyclohex-3-en-1-one β-phorone|3.5,5-trimethyl cyclohex-3-en-1-one|3,5,5-trimethyl-3-cyclohexenone CID_10108 ZINC000100488727 R817UQW62V SCHEMBL4359239 O=C1CC(=CC(C1)(C)C)C O=CCC=CCC6)C)C)))C InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3 LKOKKQDYMZUSCG-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CC=CCC1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID009062 CID_11455 3'-Methylacetophenone 3-methylacetophenone|3'-methylacetophenone CID_11455 ZINC000001678782 V3KL17Y68N SCHEMBL76212 MolPort-001-791-885 Cc1cccc(c1)C(=O)C Ccccccc6)C=O)C InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 FSPSELPMWGWDRY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID009063 CID_34225 3,5-Dimethylbenzaldehyde 3,5-dimethylbenzaldehyde CID_34225 ZINC000004255603 SCHEMBL280640 MolPort-000-154-759 O=Cc1cc(C)cc(c1)C O=CcccC)ccc6)C InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3 NBEFMISJJNGCIZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID009064 CID_91749929 (E)-3-methyl-2-nonen-4-one (e)-3-methyl-2-nonen-4-one|(e)-3-methyl-2-nonen-4-one(1) CID_91749929 CCCCCC(=O)/C(=C/C)/C CCCCCC=O)/C=C/C))/C InChI=1S/C10H18O/c1-4-6-7-8-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5+ OSRWKMOFHSWRRX-WEVVVXLNSA-N C/C=C(\C)C(C)=O IMPPAT3_PHYID009065 CID_10698 2,4,6-Trimethylphenol 2,4,6-trimethylphenol|mesitol CID_10698 CHEMBL108930 ZINC000000967332 FPZ32614N6 SCHEMBL36529 MolPort-000-656-251 Cc1cc(C)c(c(c1)C)O CcccC)ccc6)C))O InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 BPRYUXCVCCNUFE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID009066 CID_11030039 (R)-4-Hydroxy-2,6,6-trimethyl-2-cyclohexene-1-one 4-hydroxy-2,6,6-trimethyl-2-cyclohexen-1-one (crocusatin a) CID_11030039 SCHEMBL8731685 O[C@H]1C=C(C)C(=O)C(C1)(C)C O[C@H]C=CC)C=O)CC6)C)C InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3/t7-/m0/s1 CZWSBAFIAZKCRV-ZETCQYMHSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC(=O)C(C)=CC IMPPAT3_PHYID009067 CID_14542439 2-[(1E,2E)-2-Buten-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (z,e)-2,5-epoxy-6,8-megastigmadiene CID_14542439 SCHEMBL11358013 C/C=C/C=C\1/C2(C)CCC(C1(C)C)O2 C/C=C/C=C/CC)CCCC/6C)C))O5 InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7+ RRUCICKXWFEVIP-WEYXYWBQSA-N CC1CC2CCC1C2 CC1CC2CCC1O2 C=C1CC2CCC1O2 C/C=C/C=C(/C)C;COC IMPPAT3_PHYID009068 CID_107213 Dodecen-3-ol 1-dodecen-3-ol CID_107213 SCHEMBL811911 CCCCCCCCCC(C=C)O CCCCCCCCCCC=C))O InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h4,12-13H,2-3,5-11H2,1H3 NJRDPOCRDOOHLF-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID009069 CID_129734163 Tetrahydrogeranyl acetone tetrahydrogeranyl acetone CID_129734163 CC(CC(=O)CC(=O)C)CCCC(C)C CCCC=O)CC=O)C)))))CCCCC)C InChI=1S/C13H24O2/c1-10(2)6-5-7-11(3)8-13(15)9-12(4)14/h10-11H,5-9H2,1-4H3 DFUJWVOONSBWNO-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009070 CID_577126 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone 3,4-didehydro-7,8-dihydro-β-ionone CID_577126 CHEBI:88549 ZINC000014822344 XZS4VD987O SCHEMBL10460910 CC(=O)CCC1=C(C)C=CCC1(C)C CC=O)CCC=CC)C=CCC6C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3 SQFRYZPEWOZAKJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC(C)=O;CC1=C(C)CCC=C1 IMPPAT3_PHYID009071 CID_5364428 cis-2-Tetradecene (z)-2-tetradecene CID_5364428 6O5S0Y06VQ SCHEMBL7194560 CCCCCCCCCCC/C=C\C CCCCCCCCCCC/C=C\C InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3- OBDUMNZXAIUUTH-HYXAFXHYSA-N C/C=C\C IMPPAT3_PHYID009072 CID_98976 5-Methyltetradecane 5-methyltetradecane|5-Methyltetradecane CID_98976 SCHEMBL508494 CCCCCCCCCC(CCCC)C CCCCCCCCCCCCCC))))C InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3 SQKZZFHVQCSUHZ-UHFFFAOYSA-N IMPPAT3_PHYID009073 CID_520179 4-Methyltetradecane 4-methyltetradecane CID_520179 SCHEMBL361883 CCCCCCCCCCC(CCC)C CCCCCCCCCCCCCC)))C InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3 ITVMHPMCNRGCIY-UHFFFAOYSA-N IMPPAT3_PHYID009074 CID_549645 Farnesyl-acetaldehyde farnesylacetaldehyde CID_549645 O=CCCC=C(CCC=C(CCC=C(C)C)C)C O=CCCC=CCCC=CCCC=CC)C)))))C)))))C InChI=1S/C17H28O/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18/h9-10,13-14H,5-8,11-12H2,1-4H3 IDHMAJKSCCNULC-UHFFFAOYSA-N CC=O;CC=C(C)C IMPPAT3_PHYID009075 CID_12182886 2-Butanone, 4-(2,4,6-trimethylphenyl)- 4-(2,4,6-trimethylphenyl)-2-butanone CID_12182886 SCHEMBL11099663 CC(=O)CCc1c(C)cc(cc1C)C CC=O)CCccC)cccc6C)))C InChI=1S/C13H18O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h7-8H,5-6H2,1-4H3 JCKUGPUAHRBNRY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O IMPPAT3_PHYID009076 CID_57458835 Tetrahydrofarnesol tetrahydrofarnesol CID_57458835 OCCC(CCCC(CCC=C(C)C)C)C OCCCCCCCCCC=CC)C)))))C)))))C InChI=1S/C15H30O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,14-16H,5-6,8-12H2,1-4H3 PUAVONBMQYQXMT-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID009077 CID_75364 2-Tetradecanone 2-tetradecanone|tetradecan-2-one|tetradecanone* CID_75364 CHEBI:89818 ZINC000001841306 SCHEMBL162632 MolPort-006-114-217 CCCCCCCCCCCCC(=O)C CCCCCCCCCCCCC=O)C InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3 POQLVOYRGNFGRM-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009078 CID_14565843 4-Hydroxy-beta-ionol 4-hydroxy-β-ionol CID_14565843 SCHEMBL11883924 CC(/C=C/C1=C(C)C(O)CCC1(C)C)O CC/C=C/C=CC)CO)CCC6C)C)))))))))O InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,12,14-15H,7-8H2,1-4H3/b6-5+ OFNWHGQGQMQIGF-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(=C(C)C)C;CO IMPPAT3_PHYID009079 CID_6427090 4-Oxo-beta-ionone 4-oxo-beta-ionone|(e)-4-oxo-β-ionone|4-oxo-pionone CID_6427090 SCHEMBL17389178 O=C1CC(=C(C(C1)(C)C)/C=C/C(=O)C)C O=CCC=CCC6)C)C))/C=C/C=O)C)))))C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6H,7-8H2,1-4H3/b6-5+ LNMVXVDYZPDPLE-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1CC=CCC1 CC(=O)C;CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID009080 CID_6430464 4-Oxo-beta-ionol (e)-4-oxo-β-ionol CID_6430464 SCHEMBL9199028 CC(/C=C/C1=C(C)C(=O)CCC1(C)C)O CC/C=C/C=CC)C=O)CCC6C)C)))))))))O InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+ LWWWERIIOIAWQK-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C/C=C/C(=C(C)C(=O)C)C;CO IMPPAT3_PHYID009081 CHEMSPIDER_4517626 (7Z,10z)-7,10-hexadecadienal (7z,10z)-7,10-hexadecadienal|(z,z)-7,10-hexadecadienal CCCCC/C=C\C/C=C\CCCCCC=O CCCCC/C=C\C/C=C\CCCCCC=O InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,9-10,16H,2-5,8,11-15H2,1H3/b7-6-,10-9- WIWVOAOSGQCJSL-HZJYTTRNSA-N C/C=C\C;CC=O IMPPAT3_PHYID009082 CID_5367366 cis,cis,cis-7,10,13-Hexadecatrienal (z,z,z)-7,10,13-hexadecatrienal|cis,cis,cis-7,10,13-Hexadecatrienal CID_5367366 O=CCCCCC/C=C\C/C=C\C/C=C\CC O=CCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3-,7-6-,10-9- USMAGXMGZXKLHT-PDBXOOCHSA-N CC=O;C/C=C\C IMPPAT3_PHYID009083 CID_5373836 2,3-Dehydro-4-oxo-beta-ionol 2,3-dihydro-4-oxo-β-ionol CID_5373836 CC(/C=C/C1=C(C)C(=O)C=CC1(C)C)O CC/C=C/C=CC)C=O)C=CC6C)C)))))))))O InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+ FZJGHQBGWXPTDS-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 C/C=C/C1=C(C)C(=O)C=CC1;CO IMPPAT3_PHYID009084 CID_5370052 3-Oxo-alpha-ionol (e)-3-oxo-retro-α-ionol CID_5370052 MolPort-039-338-695 CC(/C=C/C1C(=CC(=O)CC1(C)C)C)O CC/C=C/CC=CC=O)CC6C)C)))))C)))))O InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ MDCGEAGEQVMWPE-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 C/C=C/C;CC(=O)C=C(C)C;CO IMPPAT3_PHYID009085 CID_3023 Dibenzothiophene dibenzothiophene CID_3023 CHEMBL219828 CHEBI:23681 ZINC000001482032 Z3D4AJ1R48 SCHEMBL13294 MolPort-000-153-847 c1ccc2c(c1)sc1c2cccc1 cccccc6)scc5cccc6 InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H IYYZUPMFVPLQIF-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)SC1CCCCC12 c1ccc2c(c1)sc1ccccc12 csc IMPPAT3_PHYID009086 CID_91747422 (Z)-3-Oxo-retro-alpha-ionol (z)-3-oxo-retro-α-ionol CID_91747422 CC(C/C=C\1/C(C)CC(=O)CC1(C)C)O CCC/C=C/CC)CC=O)CC/6C)C)))))))))O InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6,9-10,14H,5,7-8H2,1-4H3/b12-6- PEEBQRPOLIDAGI-SDQBBNPISA-N CC1CCC(C)CC1 CC1CCC(O)CC1 C=C1CCC(=O)CC1 C/C=C(/C)C;CC(=O)C;CO IMPPAT3_PHYID009087 CID_5352248 (E)-2-Octadecene (e)-2-octadecene CID_5352248 ZINC000064624867 KG8J99D61T SCHEMBL386974 CCCCCCCCCCCCCCC/C=C/C CCCCCCCCCCCCCCC/C=C/C InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+ KUQIWULJSBTNPX-HWKANZROSA-N C/C=C/C IMPPAT3_PHYID009088 CID_5352532 2-nonadecene (Z) (z)-2-nonadecene CID_5352532 ZINC000104390521 CCCCCCCCCCCCCCCC/C=C\C CCCCCCCCCCCCCCCC/C=C\C InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,5H,4,6-19H2,1-2H3/b5-3- HANVOGLDKHFHBY-HYXAFXHYSA-N C/C=C\C IMPPAT3_PHYID009089 CID_5363697 13-Apo-beta-carotenone (3e,5e,7e)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)- -3,5,7-octatrien-2-one CID_5363697 CHEBI:53175 SCHEMBL4109774 MolPort-046-416-834 C/C(=C\C=C\C(=O)C)/C=C/C1=C(C)CCCC1(C)C C/C=C\C=C\C=O)C)))))/C=C/C=CC)CCCC6C)C InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+ UBTNVRPIHJRBCI-LUXGDSJYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C=C(C)/C=C/C(=C(C)C)C IMPPAT3_PHYID009090 CID_5287722 Axerophthene axerophthene CID_5287722 CHEMBL67791 CHEBI:40918 SCHEMBL4326270 C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C)))))\C InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+ IDMGVRDNZFQORW-JWBAUCAFSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C IMPPAT3_PHYID009091 CID_642290 Lachnophyllum ester lachnophyllum ester|Lachnophyllum ester|cis-lachnophyllum ester|(e)-2-lachnophyllum ester|Lachnophyllum ester CID_642290 CHEMBL2269913 CHEBI:6347 CCCC#CC#C/C=C/C(=O)OC CCCC#CC#C/C=C/C=O)OC InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+ LWONXTYZMYZRSU-MDZDMXLPSA-N CC#CC#C/C=C/C(=O)OC IMPPAT3_PHYID009092 CID_5319573 Matricaria ester matricaria ester CID_5319573 C/C=C/C#CC#C/C=C/C(=O)OC C/C=C/C#CC#C/C=C/C=O)OC InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+ GXPDZHWFJLUFGY-SCPMJEMWSA-N C/C=C/C#CC#C/C=C/C(=O)OC IMPPAT3_PHYID009093 CID_14733494 Conyaegyptin conyaegyptin CID_14733494 CC(CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCc1ccc(cc1)C(C)C)/C)CCCC1=CCC(CC1)C(O)(C)C CCCO[C@@H]OC[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CCcccccc6))CC)C)))))))))/C))))))))))CCCC=CCCCC6))CO)C)C InChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1 JTPNAVNBDHZIJG-FAFJIGCWSA-N CC(CCCCC1CCCCC1)CC1CCC(CCCCCCC2CCCCC2)CC1 OC(CCCCC1CCCCC1)OC1CCC(OCCCCCC2CCCCC2)OC1 O=C(C=CCCc1ccccc1)OC1CCC(OCCCCCC2=CCCCC2)OC1 CC=C(C)C;CO[C@@H](C)OC;CO;C/C=C(\C)C(=O)OC IMPPAT3_PHYID009094 CID_529893 4-(3-Hydroxypropyl)-2,6-dimethoxyphenol dihydrosinapyl alcohol CID_529893 CHEMBL3793371 ZINC000002566016 SCHEMBL2914283 MolPort-009-681-276 OCCCc1cc(OC)c(c(c1)OC)O OCCCcccOC))ccc6)OC)))O InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3 PHOPGVYKZWPIGA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC;cO IMPPAT3_PHYID009095 CID_9142 Perylene peryllene|perilene|perrilene CID_9142 CHEMBL4296691 CHEBI:29861 ZINC000001693568 5QD5427UN7 SCHEMBL26440 MolPort-000-639-583 c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 cccccccc6cc%10)cccccc6c%10ccc6 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H CSHWQDPOILHKBI-UHFFFAOYSA-N C1CC2CCCC3C4CCCC5CCCC(C(C1)C23)C54 C1CC2CCCC3C4CCCC5CCCC(C(C1)C23)C54 c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 IMPPAT3_PHYID009096 CID_341779 Sesquicineol sesquicineole|Sesquicineole CID_341779 CC(=CCCC1(C)OC2(C)CCC1CC2)C CC=CCCCC)OCC)CCC6CC6)))))))))))C InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3 BAQRIYKLDIPFQB-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1CC2CCC1CO2 CC=C(C)C;COC IMPPAT3_PHYID009097 CID_71332910 Hexenol, acetate, (Z)- (z)-hexen-1-ol acetate CID_71332910 CC(=O)O.CCCCC=CO CC=O)O.CCCCC=CO InChI=1S/C6H12O.C2H4O2/c1-2-3-4-5-6-7;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4) CDMPNYVFOOFIEA-UHFFFAOYSA-N CC(=O)O;CC=CO IMPPAT3_PHYID009098 CID_15193511 Benzoic acid 1-hexenyl ester hexenyl benzoate CID_15193511 ZINC000034496693 SCHEMBL7934395 CCCC/C=C/OC(=O)c1ccccc1 CCCC/C=C/OC=O)cccccc6 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+ ALTSDDHTSDGUCM-DHZHZOJOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O/C=C/C IMPPAT3_PHYID009099 CID_6277481 Matricaria lactone matricaria lactone CID_6277481 CHEMBL2229363 ZINC000005574953 C/C=C\C#C/C=C/1\OC(=O)C=C1 C/C=C\C#C/C=C\OC=O)C=C\5 InChI=1S/C10H8O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h2-3,6-8H,1H3/b3-2-,9-6- ZNOFNADHELRFDF-CITLEARMSA-N CC1CCC(C)C1 CC1CCC(O)O1 C=C1C=CC(=O)O1 C/C=C\C#C/C=C1/C=CC(=O)O1 IMPPAT3_PHYID009100 CID_91049307 Stigmasta-7,22-dien-3-one stigmasta-7,22-dien-3-one CID_91049307 CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1 DZUAZCZFSVNHEF-XOLJFFFDSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=CC;CC=C(C)C;CC(=O)C IMPPAT3_PHYID009101 CID_21159087 9Z,12Z-Octadecadienyl acetate linoleyl acetate|Linoleyl acetate CID_21159087 ZINC000059725370 SCHEMBL1302363 CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C CCCCC/C=C\C/C=C\CCCCCCCCOC=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7-,11-10- KFXARGMQYWECBV-NQLNTKRDSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID009102 CID_5463066 (9Z,12Z)-octadeca-9,12-dienal linoleyl aldehyde CID_5463066 ZINC000013548595 SCHEMBL881335 MolPort-047-634-286 CCCCC/C=C\C/C=C\CCCCCCCC=O CCCCC/C=C\C/C=C\CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9- HXLZULGRVFOIDK-HZJYTTRNSA-N C/C=C\C;CC=O IMPPAT3_PHYID009103 CID_8418 Anthracene anthracene CID_8418 CHEMBL333179 CHEBI:35298 ZINC000001586329 EH46A1TLD7 SCHEMBL7703 MolPort-001-760-592 c1ccc2c(c1)cc1c(c2)cccc1 cccccc6)cccc6)cccc6 InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H MWPLVEDNUUSJAV-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2CC3CCCCC3CC2C1 c1ccc2cc3ccccc3cc2c1 IMPPAT3_PHYID009104 CID_6813 2-Benzoylbenzoic acid o-benzylbezoic acid CID_6813 CHEMBL196812 ZINC000000157193 1N20Y812XW SCHEMBL76332 MolPort-000-679-611 O=C(c1ccccc1C(=O)O)c1ccccc1 O=Ccccccc6C=O)O))))))))cccccc6 InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) FGTYTUFKXYPTML-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cC(c)=O;cC(=O)O IMPPAT3_PHYID009105 CID_54239392 24-Methylcholesta-7,22-dien-3beta-ol 24-methylcholesta-7,22-dien-3beta-ol CID_54239392 O[C@H]1CC[C@]2(C(C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C=CC(C(C)C)C)C)C)C O[C@H]CC[C@]CC6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C=CCCC)C))C))))C))))))C)))))))))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/t19?,20-,21?,22+,24-,25+,26+,27+,28-/m1/s1 QOXPZVASXWSKKU-JYDNDKMDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C;CC=CC IMPPAT3_PHYID009106 CID_129730758 24-Ethylcholesta-7,22-dien-3beta-ol 24-ethylcholesta-7,22-dien-3beta-ol CID_129730758 CCC(C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2)O)C CCCCC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/t20-,21?,22?,23+,25-,26+,27+,28+,29-/m1/s1 JZVFJDZBLUFKCA-WGAPXHQHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=CC;CC=C(C)C;CO IMPPAT3_PHYID009107 CID_5368451 Cosmene cosmene|Cosmene CID_5368451 CHEBI:90063 BB1XPU95WD SCHEMBL190384 C=C/C(=C/C=C/C(=C)C)/C C=C/C=C/C=C/C=C)C)))))/C InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+ HPZWSJQQCJZBBG-LQPGMRSMSA-N C=C/C(C)=C/C=C/C(=C)C IMPPAT3_PHYID009108 CID_13916282 Conyzatin conyzatin CID_13916282 ZINC000015271720 COc1cc(cc(c1OC)OC)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O COcccccc6OC)))OC))))coccOC))cO)ccc6c=O)c%10OC)))))O InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)18(12)27-4)16-20(28-5)15(23)14-10(21)8-11(22)17(26-3)19(14)29-16/h6-8,21-22H,1-5H3 WFUOMXZWZFSZEM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID009109 CID_6436877 Agathic acid dehydropinifolic acid|agathic acid|labda-8(17),13-diene-15,19-dioic acid CID_6436877 CHEMBL457162 OC(=O)/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C OC=O)/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))\C InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1 QYCOHMYDSOZCQD-GWEOMKHGSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C/C(C)=C/C(=O)O;C=C(C)C;CC(=O)O IMPPAT3_PHYID009110 CID_178939 Eriobofuran eriobofuran CID_178939 CHEMBL1080122 CHEBI:4829 COc1c(O)c(OC)cc2c1oc1c2cccc1 COccO)cOC))ccc6occ5cccc6 InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3 IPAVEOUAXMIIKX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cOC;coc;cO IMPPAT3_PHYID009111 CID_129630377 trans-4-Hydroxymethyl-D-proline trans-4-hydroxymethyl-d-proline CID_129630377 [2H]C([C@H]1CN[C@@H](C1)C(=O)O)O [2H]C[C@H]CN[C@@H]C5)C=O)O))))))O InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m1/s1/i3D/t3?,4-,5+ CISMGNUPDUKNQK-IBIYWZRHSA-N C1CCCC1 C1CCNC1 C1CCNC1 CNC;CC(=O)O;CO IMPPAT3_PHYID009112 CID_156269 Loquatoside loquatoside|Loquatoside CID_156269 CHEBI:176124 Oc1cc(O)c2c(c1)OC(C(C2O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)OCCC6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C20H22O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15-28H,6H2/t12-,15-,16?,17+,18?,19?,20-/m0/s1 YISJRMFABYGQSX-NUVGQASKSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1 cO;cOC;CO;CO[C@@H](C)OC IMPPAT3_PHYID009113 CID_14605548 Gibberellin A29 Gibberellin GA29|gibberellin a29|Gibberellin A29|gibberellin a(ga29) CID_14605548 CHEBI:28040 ZINC000004097026 O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C O[C@H]C[C@]OC=O)[C@]C7)[C@H]5[C@@H][C@][C@H]8CC[C@]C6)C=C)C7))O))))))C=O)O))))C InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 BKBYHSYZKIAJDA-WWSAFQOPSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CO;COC(=O)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID009114 CID_14605550 Gibberellin A61 gibberellin a61|Gibberellin A61 CID_14605550 CHEBI:142002 ZINC000070454931 OC(=O)[C@H]1[C@H]2[C@@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)OC(=O)[C@]2(C)CC[C@H]3O OC=O)[C@H][C@H][C@@][C@H][C@@]5CC=C)[C@@H]C5)CC7)))))))OC=O)[C@]5C)CC[C@H]7O InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1 JKQCGVABHHQYKQ-YZVDRFENSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;COC(=O)C;CO IMPPAT3_PHYID009115 CID_14057248 Gibberellin A50 Gibberellin GA50 CID_14057248 CHEBI:175662 C=C1CC23CC1CC(C3C13C(C2C(=O)O)C(C)(C(=O)O3)C(C(C1)O)O)O C=CCCCC5CCC6CCC9C=O)O)))CC)C=O)O5))CCC6)O))O))))))O InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) FKMJLJSSQHSAEF-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 C=C(C)C;CC(=O)O;COC(=O)C;CO IMPPAT3_PHYID009116 CID_131751016 Loquatifolin A loquatifolin a|Loquatifolin A CID_131751016 CHEBI:172837 C=CC(OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)(CC/C=C(/CCC=C(C)C)\C)C C=CCOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))CC/C=C/CCC=CC)C)))))\C)))))C InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+ OJGRBKZBRBHZGE-NBVRZTHBSA-N C1CCC(CCC2CCCCC2CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1 C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1 C=CC;COC(C)OC;CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009117 CID_44584640 3-O-trans-caffeoyltormentic acid 3-o-trans-caffeoyltormentic acid|3-o-trans-caffeoyltormentic-acid CID_44584640 CHEMBL464486 ZINC000049850629 O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O O=CO[C@H][C@H]O)C[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6)O))O InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1 MFPIVTNHMCQSEM-NEXBUHEBSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C/C(=O)OC;CC(=O)O;CO;cO;CC=C(C)C IMPPAT3_PHYID009118 CID_442508 Aucuparin aucaparin|aucuparin CID_442508 CHEMBL1079777 CHEBI:2920 18IC7401L0 SCHEMBL11223391 COc1cc(cc(c1O)OC)c1ccccc1 COcccccc6O))OC))))cccccc6 InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3 KCKBEANTNJGRCV-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cO;cOC IMPPAT3_PHYID009119 CID_44584641 3-p-Coumaroylrotundic acid 3-o-trans-p-coumaroyl-rotundic-acid CID_44584641 CHEMBL506962 ZINC000049898250 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C)OC(=O)/C=C/c1ccc(cc1)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@]C)O)[C@@H]CC6))C))))C=O)O))))))))))C)))))C))))OC=O)/C=C/cccccc6))O InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,28-,29-,30+,32-,34+,35+,36-,37-,38-,39+/m1/s1 WSWPNGAODCKAHB-IFRVZBAOSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;c/C=C/C(=O)OC;cO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID009120 CID_152306 D-Sorbitol-6-phosphate sorbitol 6-phosphate|sorbitol-6-phosphate CID_152306 CHEBI:17044 ZINC000002516111 SCHEMBL17285 OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O OC[C@@H][C@H][C@@H][C@@H]COP=O)O)O))))O))O))O))O InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 GACTWZZMVMUKNG-SLPGGIOYSA-N CO;COP(=O)(O)O IMPPAT3_PHYID009121 CID_73401 Marrubiin marrubiin|Marrubiin CID_73401 CHEMBL1999372 CHEBI:6696 ZINC000003881918 AP086P88M4 SCHEMBL2784576 MolPort-003-804-189 C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C C[C@@H]C[C@H]OC=O)[C@@][C@H]5[C@][C@@]9O)CCccocc5))))))))C)CCC6)))))C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1 HQLLRHCTVDVUJB-OBHOOXMTSA-N CC1CC2CCC(CCC3CCCC3)C3CCCC1C23 OC1OC2CCC(CCC3CCOC3)C3CCCC1C23 O=C1OC2CCC(CCc3ccoc3)C3CCCC1C23 COC(=O)C;CO;coc IMPPAT3_PHYID009122 CID_5357002 Phenethyl tiglate 2-phenylethyl tiglate|phenylethyl tiglate|2-phenyl ethyl tiglate CID_5357002 CHEMBL3560718 ZINC000001695484 121LO7146V SCHEMBL873497 MolPort-003-960-045 C/C=C(/C(=O)OCCc1ccccc1)\C C/C=C/C=O)OCCcccccc6))))))))))\C InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+ KVMWYGAYARXPOL-QDEBKDIKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C(=O)OC IMPPAT3_PHYID009123 CID_9838995 Brevifolincarboxylic acid brevifolin carboxylic acid|brevifolin-carboxylic-acid CID_9838995 SCHEMBL1499932 MolPort-044-727-228 OC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O OC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) JFJWMFPFMLRLMI-UHFFFAOYSA-N CC1CC2C(C)CCC2C2CCCCC12 OC1CCC2C3CCCCC3C(O)OC12 O=C1CCc2c1oc(=O)c1ccccc21 CC(=O)O;cC(=O)C;cO;c=O;coc IMPPAT3_PHYID009124 CID_101204867 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol 4-mercaptobutyl-glucosinolate CID_101204867 SCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O SCCCCS[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C10H20O5S2/c11-5-6-7(12)8(13)9(14)10(15-6)17-4-2-1-3-16/h6-14,16H,1-5H2/t6-,7-,8+,9-,10+/m1/s1 KLCCXNQDUKUOBK-SPFKKGSWSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CS;CS[C@@H](C)OC;CO IMPPAT3_PHYID009125 CID_33637 2-Methylanisole 2-methyl-anisol|2-methylanisole|o-methylanisole CID_33637 CHEBI:141702 ZINC000001693358 09G73SL17K SCHEMBL82813 MolPort-001-770-912 COc1ccccc1C COcccccc6C InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 DTFKRVXLBCAIOZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID009126 CID_93320 5-(Methylsulfanyl)pentanenitrile 5-methylthio-pentanenitrile|5-methylthiopentanenitrile CID_93320 ZINC000006019706 SCHEMBL4123525 MolPort-013-063-844 CSCCCCC#N CSCCCCC#N InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3 XPUDGEZWSNPCMM-UHFFFAOYSA-N CSC;CC#N IMPPAT3_PHYID009127 CID_1127 Tetrahydrothiophene tetrahydrothiophene CID_1127 CHEMBL1379 CHEBI:48458 ZINC000001680812 744EHT13FM SCHEMBL9127 MolPort-000-158-587 C1CCCS1 CCCCS5 InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 RAOIDOHSFRTOEL-UHFFFAOYSA-N C1CCCC1 C1CCSC1 C1CCSC1 CSC IMPPAT3_PHYID009128 CID_85704368 4-Mercaptobutyl isothiocyanate 4-mercaptobutyl isothiocyanate CID_85704368 SCHEMBL13526013 SCCCCN=C=S SCCCCN=C=S InChI=1S/C5H9NS2/c7-4-2-1-3-6-5-8/h7H,1-4H2 NSHSQTFUNFUMRM-UHFFFAOYSA-N CS;CN=C=S IMPPAT3_PHYID009129 CID_5364360 2-Pentenenitrile 2-pentene nitrile|2-pentanonitrile CID_5364360 CHEMBL2138413 ZINC000002012972 1VA047EULA SCHEMBL57530 CC/C=C/C#N CC/C=C/C#N InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+ ISBHMJZRKAFTGE-ONEGZZNKSA-N C/C=C/C#N IMPPAT3_PHYID009130 CID_70709 Nonanamide nonanamide CID_70709 CHEMBL353209 ZINC000001686933 0L1759048J SCHEMBL38252 MolPort-002-478-972 CCCCCCCCC(=O)N CCCCCCCCC=O)N InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11) GHLZUHZBBNDWHW-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID009131 CID_89295500 4-(Methylthio)butyl thiocyanate 1-thiocyanato-4-(methylthio)butane CID_89295500 ZINC000014766238 SCHEMBL14294571 CSCCCCSC#N CSCCCCSC#N InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 FUCWJZPPDWREHP-UHFFFAOYSA-N CSC#N;CSC IMPPAT3_PHYID009132 CID_6537199 Glucoerucin(1-) glucoerucin(1-)|4-methylthiobutylglucosinolate CID_6537199 CHEBI:5404 CSCCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSCCCC/C=N/OS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1 GKUMMDFLKGFCKH-AHMUMSBHSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 CSC;C/C(=N/OS(=O)(=O)[O-])S[C@@H](C)OC;CO IMPPAT3_PHYID009133 CID_557601 Hexadecahydrocyclobuta[1,2:3,4]dicyclooctene cyclobuta [1,2,3,4] dicyclooctene,hexadecahydro CID_557601 C1CCCCC2C(C1)C1C2CCCCCC1 CCCCCCCC8)CC4CCCCCC8 InChI=1S/C16H28/c1-2-6-10-14-13(9-5-1)15-11-7-3-4-8-12-16(14)15/h13-16H,1-12H2 VJCXJWHLSRMECV-UHFFFAOYSA-N C1CCCC2C(CC1)C1CCCCCCC21 C1CCCC2C(CC1)C1CCCCCCC21 C1CCCC2C(CC1)C1CCCCCCC21 IMPPAT3_PHYID009134 CID_10236014 2,3,6-Trimethylbenzaldehyde 2,3,6-trimethylbenzaldehyde CID_10236014 SCHEMBL1311843 MolPort-046-868-385 O=Cc1c(C)ccc(c1C)C O=CccC)cccc6C))C InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3 NHMDCMLCZRILTI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID009135 CID_12073 3,4-Dimethylbenzoic acid 3,4-dimethylbenzoic-acid CID_12073 CHEBI:64818 ZINC000000098166 Z2TCZ088AV SCHEMBL310259 MolPort-001-763-300 OC(=O)c1ccc(c(c1)C)C OC=O)cccccc6)C))C InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) OPVAJFQBSDUNQA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID009136 CID_22013 2,4,5-Trimethylbenzaldehyde 2,4,5-trimethylbenzaldehyde|duraldehyde|duryl aldehyde|2,4,5-trimethyl benzaldehyde|2,4,5-trirnethylbenzaldehyde|2,4,5-Trimethylbenzaldehyde CID_22013 ZINC000002566202 SCHEMBL97117 MolPort-001-791-793 O=Cc1cc(C)c(cc1C)C O=CcccC)ccc6C)))C InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3 LROJZZICACKNJL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID009137 CID_29771 5-Dodecanone 5-dodecanone CID_29771 ZINC000001606046 SCHEMBL963631 CCCCCCCC(=O)CCCC CCCCCCCC=O)CCCC InChI=1S/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3 DOXYUCZSYSEALW-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009138 CID_36581 1-(4-Hydroxy-3,5-dimethylphenyl)ethanone 4-hydroxy-3,5-dimethylacetophenone CID_36581 ZINC000001555297 SCHEMBL1644952 MolPort-003-936-381 CC(=O)c1cc(C)c(c(c1)C)O CC=O)cccC)ccc6)C))O InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3 MUWPKXVVEOGKNO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID009139 CID_2752597 2,3,4-Trimethylbenzaldehyde 2,3,4,-trimethylbenzaldehyde|2,3,4-trimethyl benzaldehyde|2,3,4-trimethylbenzaldehyde|2,3,4-Trimethylbenzaldehyde CID_2752597 ZINC000003847641 SCHEMBL366594 MolPort-003-661-849 O=Cc1ccc(c(c1C)C)C O=Ccccccc6C))C))C InChI=1S/C10H12O/c1-7-4-5-10(6-11)9(3)8(7)2/h4-6H,1-3H3 RPZOPDOUASNMNP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID009140 CID_12309880 Ferulol 2-formyl-1,1,5-trimethylcyclohexa-2,5-dien-4-ol (ferulol) CID_12309880 O=CC1=CC(O)C(=CC1(C)C)C O=CC=CCO)C=CC6C)C)))C InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3 CHLDALNTQGWQLM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C=O)C;CO;CC=C(C)C IMPPAT3_PHYID009141 CID_1712010 (Z)-11-Tetradecen-1-ol cis-11-tetradecen-1-ol|(Z)-11-Tetradecen-1-ol CID_1712010 ZINC000004528909 8KD30EOR56 SCHEMBL811446 MolPort-003-928-542 OCCCCCCCCCC/C=C\CC OCCCCCCCCCC/C=C\CC InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3/b4-3- YGHAIPJLMYTNAI-ARJAWSKDSA-N CO;C/C=C\C IMPPAT3_PHYID009142 CID_8080 3,4-Dihydro-2H-pyran 3,4-dihydropyran|3,4-Dihydro-2H-pyran CID_8080 CHEMBL3184439 ZINC000004726938 T6V9N71IHX SCHEMBL9398 MolPort-001-760-505 C1COC=CC1 CCOC=CC6 InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2 BUDQDWGNQVEFAC-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1=COCCC1 CC=COC IMPPAT3_PHYID009143 CID_90806 Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol alpha-bisabolol oxide a|α-bisabolol oxide a|alpha bisabolol oxide a|bisabolol oxide 1 CID_90806 SCHEMBL14879741 CC1=CCC(CC1)C1(C)CCC(C(O1)(C)C)O CC=CCCCC6))CC)CCCCO6)C)C))O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3 WJHRAVIQWFQMKF-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCO2)CC1 C1=CCC(C2CCCCO2)CC1 CO;CC=C(C)C;COC IMPPAT3_PHYID009144 CID_13855 2,5-Dimethyltetrahydrofuran 2, 5-dimethyl tetrahydrofuran|2,5dimethyltetrahydrofuran CID_13855 SCHEMBL27888 MolPort-003-940-989 CC1CCC(O1)C CCCCCO5)C InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3 OXMIDRBAFOEOQT-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC IMPPAT3_PHYID009145 CID_14088350 6-Camphenone 6-camphenone CID_14088350 O=C1CC2CC1C(C2=C)(C)C O=CCCCC5CC5=C))C)C InChI=1S/C10H14O/c1-6-7-4-8(9(11)5-7)10(6,2)3/h7-8H,1,4-5H2,2-3H3 ANYFZDNBRIMCPS-UHFFFAOYSA-N CC1CC2CC1CC2C CC1CC2CC1CC2O C=C1CC2CC1CC2=O CC(=O)C;C=C(C)C IMPPAT3_PHYID009146 CID_583494 2,4,5-Trimethylbenzyl alcohol 2,4,5-trimethyl benzyl alcohol CID_583494 ZINC000002149668 SCHEMBL394846 MolPort-001-794-300 OCc1cc(C)c(cc1C)C OCcccC)ccc6C)))C InChI=1S/C10H14O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5,11H,6H2,1-3H3 GHDQBJLOOLNHCJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID009147 CID_6430159 3-Dodecenal 3-dodecenal|3-dodecenal* CID_6430159 ZINC000100501000 M179Z816UB SCHEMBL453509 CCCCCCCC/C=C/CC=O CCCCCCCC/C=C/CC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3/b10-9+ HBBONAOKVLYWBI-MDZDMXLPSA-N C/C=C/C;CC=O IMPPAT3_PHYID009148 CID_22015 2,5-Dimethylbenzaldehyde 2,5-dimethylbenzaldehyde CID_22015 CHEBI:173203 ZINC000002012003 6M224X1615 SCHEMBL268706 MolPort-001-791-787 O=Cc1cc(C)ccc1C O=CcccC)ccc6C InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID009149 CID_10194 2,4,6-Trimethylbenzoic acid mesitoic acid CID_10194 CHEMBL3185447 CHEBI:64830 ZINC000000159788 4PU2HG6787 SCHEMBL21870 MolPort-001-763-304 OC(=O)c1c(C)cc(cc1C)C OC=O)ccC)cccc6C)))C InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12) FFFIRKXTFQCCKJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID009150 CID_10714 2,4,5-Trimethylbenzoic acid durylic acid CID_10714 ZINC000000368526 SCHEMBL238021 MolPort-001-759-039 Cc1cc(C(=O)O)c(cc1C)C CcccC=O)O))ccc6C)))C InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12) QENJZWZWAWWESF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID009151 CID_5312401 7Z-tetradecenoic acid (z)-7-tetradecenoic acid CID_5312401 CHEBI:53206 ZINC000064633397 SCHEMBL2574275 CCCCCC/C=C\CCCCCC(=O)O CCCCCC/C=C\CCCCCC=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7- ZVXDGKJSUPWREP-FPLPWBNLSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID009152 CID_81489 Undecane-2,5-dione 2,5-undecadione+ CID_81489 SCHEMBL2138876 CCCCCCC(=O)CCC(=O)C CCCCCCC=O)CCC=O)C InChI=1S/C11H20O2/c1-3-4-5-6-7-11(13)9-8-10(2)12/h3-9H2,1-2H3 ZHMCDZHVHDFSHO-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009153 CID_101277397 Glucobipindogulomethyloside glucobipindogulomethyloside|Glucobipindogulomethyloside CID_101277397 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C35H54O15/c1-15-24(39)25(40)27(42)30(47-15)50-29-21(13-36)49-31(28(43)26(29)41)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+/m1/s1 HGQGNDFESRGFEZ-YTSXIKRZSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID009154 CID_16409010 Glucoerysimoside glucoerysimoside|Glucoerysimoside CID_16409010 ZINC000252695391 MolPort-002-536-749 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C41H62O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42-43,45,47-53H,3-10,12-16H2,1-2H3/t18-,20+,21-,22+,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+/m1/s1 ZGRREZOFNHXSDO-VMTYCDRCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID009155 CID_10454 Cheirolin cheirolin|cheiroline CID_10454 ZINC000002040415 8DA547512J SCHEMBL1688838 S=C=NCCCS(=O)(=O)C S=C=NCCCS=O)=O)C InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3 ZSJGCHNCYSHQEU-UHFFFAOYSA-N CN=C=S;CS(C)(=O)=O IMPPAT3_PHYID009156 CID_49799515 Glucostrophalloside glucostrophalloside|Glucostrophalloside CID_49799515 CHEMBL1169678 ZINC000095539445 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3CC[C@]4([C@](C3)(O)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H52O15/c1-16-24(39)29(50-30-27(42)26(41)25(40)22(13-36)49-30)28(43)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35+/m1/s1 KZTRRNWHCITOHG-BEIGQCAMSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID009157 CID_169567 Erybidine erybidine|erybidine|Erybidine CID_169567 COc1cc2-c3cc(OC)c(cc3CCN(CCc2cc1OC)C)O COccc-cccOC))ccc6CCNCCc%13cc%17OC)))))))C))))))O InChI=1S/C20H25NO4/c1-21-7-5-13-9-17(22)18(23-2)11-15(13)16-12-20(25-4)19(24-3)10-14(16)6-8-21/h9-12,22H,5-8H2,1-4H3 LWHZICJJSLUOJI-UHFFFAOYSA-N C1CCC2CCCCC2C2CCCCC2CC1 C1CCC2C(C1)CCNCCC1CCCCC12 c1ccc2c(c1)CCNCCc1ccccc1-2 cOC;CN(C)C;cO IMPPAT3_PHYID009158 CID_169017 Erysodine erysodine|erysodine|Erysodine CID_169017 CHEMBL446533 6WZ3T41Y11 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)O CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6CC%10))))O InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14?,18-/m0/s1 BDIVMECULLJBMU-IBYPIGCZSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOC;cO IMPPAT3_PHYID009159 CID_101277326 Erysophorine erysophorine|Erysophorine CID_101277326 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC(=O)[C@@H]([N+](C)(C)C)Cc2c[nH]c4c2cccc4)c(cc1CC3)OC CO[C@H]C=CC=CCN[C@]5C9)cccOC=O)[C@@H][N+]C)C)C))Ccc[nH]cc5cccc6)))))))))))))ccc6CC%10))))OC InChI=1S/C32H38N3O4/c1-35(2,3)28(16-22-20-33-27-9-7-6-8-25(22)27)31(36)39-30-18-26-21(17-29(30)38-5)12-14-34-15-13-23-10-11-24(37-4)19-32(23,26)34/h6-11,13,17-18,20,24,28,33H,12,14-16,19H2,1-5H3/q+1/t24?,28-,32-/m0/s1 UWBLKEXHFMXSHI-STWYRFBSSA-N CC(CCC1CCC2CCCCC21)CC1CCC2CCC3CCC4CCCCC43C2C1 OC(CCC1CNC2CCCCC12)OC1CCC2CCN3CCC4CCCCC43C2C1 O=C(CCc1c[nH]c2ccccc12)Oc1ccc2c(c1)C13CCC=CC1=CCN3CC2 COC;CC=C(C)C=CC;cOC;CN(C)C;cOC(C)=O;C[N+](C)(C)C;c[nH]c IMPPAT3_PHYID009160 CID_11034782 Erysotramidine erysotramidine|Erysotramidine CID_11034782 ZINC000015203584 MolPort-035-705-691 CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc(OC)c(cc1CC3)OC CO[C@H]C=CC=CC=O)N[C@]5C9)cccOC))ccc6CC%10))))OC InChI=1S/C19H21NO4/c1-22-14-5-4-13-9-18(21)20-7-6-12-8-16(23-2)17(24-3)10-15(12)19(13,20)11-14/h4-5,8-10,14H,6-7,11H2,1-3H3/t14?,19-/m0/s1 AUDDBHVKKYSXKU-PKDNWHCCSA-N CC1CC2CCCCC23C1CCC1CCCCC13 OC1CC2CCCCC23C2CCCCC2CCN13 O=C1C=C2C=CCCC23c2ccccc2CCN13 COC;CN1CC(=CC1=O)C=CC;cOC IMPPAT3_PHYID009161 CID_442220 Erythratidine erythratidine|Erythratidine CID_442220 CHEBI:4839 CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC CO[C@@H]C[C@]NCCC5=C[C@@H]9O))))))CCcc6ccOC))cc6)OC InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18?,19-/m0/s1 YUWBVDCNLWYPIU-GZMMRYBBSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=C2CCN3CCc4ccccc4C23CCC1 COC;CN(C)C;CC(=CC)C;CO;cOC IMPPAT3_PHYID009162 CID_440632 Nororientaline n-nororientaline CID_440632 CHEBI:17048 SCHEMBL14692132 COc1cc2CCNC(c2cc1O)Cc1ccc(c(c1)OC)O COcccCCNCc6cc%10O))))Ccccccc6)OC)))O InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3 WQTCGADWPORGNB-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CNC;cO IMPPAT3_PHYID009163 CHEMSPIDER_10379578 Erysopinophorine Erysopinophorine COC1C=CC2=CCN3C2(C1)c1cc(O)c(cc1CC3)OC(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2 COCC=CC=CCNC5C9)cccO)ccc6CC%10))))OC=O)C[N+]C)C)C))Ccc[nH]cc5cccc6 InChI=1S/C31H35N3O4/c1-34(2,3)27(15-21-19-32-26-8-6-5-7-24(21)26)30(36)38-29-16-20-11-13-33-14-12-22-9-10-23(37-4)18-31(22,33)25(20)17-28(29)35/h5-10,12,16-17,19,23,27,32H,11,13-15,18H2,1-4H3/p+1 HQAMSNISLJCVLQ-UHFFFAOYSA-O CC(CCC1CCC2CCCCC21)CC1CCC2C(CCC3CCC4CCCCC432)C1 OC(CCC1CNC2CCCCC12)OC1CCC2C(CCN3CCC4CCCCC423)C1 O=C(CCc1c[nH]c2ccccc12)Oc1ccc2c(c1)CCN1CC=C3C=CCCC321 COC;CC=CC(=CC)C;CN(C)C;cO;cOC(C)=O;C[N+](C)(C)C;c[nH]c IMPPAT3_PHYID009164 CID_101922024 Crystamidine crystamidine|Crystamidine|(+)-crystamidine CID_101922024 ZINC000013411665 NC303MS62R CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1C=C3 CO[C@H]C=CC=CC=O)N[C@]5C9)cccOCOc5cc9C=C%13 InChI=1S/C18H15NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-8,13H,9-10H2,1H3/t13-,18-/m0/s1 NZMLLYZLUYBOGO-UGSOOPFHSA-N CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 O=C1C=C2C=CCCC23c2cc4c(cc2C=CN13)OCO4 COC;cC=CN1CC(=CC1=O)C=CC;c1cOCO1 IMPPAT3_PHYID009165 CID_5317205 Erythraline erythraline|(+)-erythraline CID_5317205 CHEMBL518262 J7P8WA50QO SCHEMBL19584883 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc2OCOc2cc1CC3 CO[C@H]C=CC=CCN[C@]5C9)cccOCOc5cc9CC%13 InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1 TVOFUERNMZTYRM-KSSFIOAISA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5 COC;CC=C(C)C=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID009166 CID_10074 beta-ERYTHROIDINE beta-erythroidine CID_10074 CHEMBL3318888 CHEBI:27795 ZINC000056871237 7334EOU8K5 SCHEMBL4216928 CO[C@H]1C=CC2=CCN3[C@]2(C1)C1=C(CC3)COC(=O)C1 CO[C@H]C=CC=CCN[C@]5C9)C=CCC6))COC=O)C6 InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13?,16-/m0/s1 PXWINCSLFXUWBZ-VYIIXAMBSA-N CC1CCC2CCC3CCC4CCCCC43C2C1 OC1CC2C(CCN3CCC4CCCCC423)CO1 O=C1CC2=C(CCN3CC=C4C=CCCC423)CO1 COC;CC=C(C)C=CC;CN(C)C;CC(=C(C)C)C;COC(=O)C IMPPAT3_PHYID009167 CID_12143915 Erythristemine erythristemine CID_12143915 ZINC000038876020 MolPort-039-052-546 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)OC)OC CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6[C@H]C%10)OC)))))OC InChI=1S/C20H25NO4/c1-22-14-6-5-13-7-8-21-12-19(25-4)15-9-17(23-2)18(24-3)10-16(15)20(13,21)11-14/h5-7,9-10,14,19H,8,11-12H2,1-4H3/t14-,19-,20-/m0/s1 IUMRZRWBQPPMSS-GKCIPKSASA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOC IMPPAT3_PHYID009168 CID_101289752 Erythramine erythramine|Erythramine CID_101289752 CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc2OCOc2c1 CO[C@H]CC=C[C@]C6)NCC5))CCcc6ccOCOc5c9 InChI=1S/C18H21NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2,8-9,14H,3-7,10-11H2,1H3/t14-,18-/m0/s1 UGJWEDNGBKKYSX-KSSFIOAISA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=C2CCN3CCc4cc5c(cc4C23CCC1)OCO5 COC;CC=C(C)C;CN(C)C;c1cOCO1 IMPPAT3_PHYID009169 CID_617879 Erythratine erythrantine|erythratine|Erythratine CID_617879 CHEBI:175047 COC1CC23N(CCC2=CC1O)CCc1c3cc2OCOc2c1 COCCCNCCC5=CC9O))))))CCcc6ccOCOc5c9 InChI=1S/C18H21NO4/c1-21-17-9-18-12(7-14(17)20)3-5-19(18)4-2-11-6-15-16(8-13(11)18)23-10-22-15/h6-8,14,17,20H,2-5,9-10H2,1H3 ZIAIDGYDHGYWBH-UHFFFAOYSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=C2CCN3CCc4cc5c(cc4C23CCC1)OCO5 COC;CN(C)C;CC=C(C)C;CO;c1cOCO1 IMPPAT3_PHYID009170 CID_5317203 Erysovine erysovine|Erysovine CID_5317203 CHEMBL517778 ZINC000015203660 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(O)c(cc1CC3)OC CO[C@H]C=CC=CCN[C@]5C9)cccO)ccc6CC%10))))OC InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14?,18-/m0/s1 IHPMURIXWRKEKD-IBYPIGCZSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cO;cOC IMPPAT3_PHYID009171 CID_12308892 Erysopine erysopine|Erysopine CID_12308892 COC1C=CC2=CCN3C2(C1)c1cc(O)c(cc1CC3)O COCC=CC=CCNC5C9)cccO)ccc6CC%10))))O InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3 GNBQGLMYBIWCOO-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=CC(=CC)C;CN(C)C;cO IMPPAT3_PHYID009172 CID_21599256 8-Oxoerythraline Erythraline, 8-oxo|8-oxoerythraline CID_21599256 CHEMBL463877 ZINC000015203856 432OOA5GEU CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1CC3 CO[C@H]C=CC=CC=O)N[C@]5C9)cccOCOc5cc9CC%13 InChI=1S/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3/t13-,18-/m0/s1 RNCIERMYMLFYAO-UGSOOPFHSA-N CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4 COC;CN1CC(=CC1=O)C=CC;c1cOCO1 IMPPAT3_PHYID009173 CID_10408212 Erythrabyssin II erythrabyssin ii CID_10408212 CHEMBL455372 ZINC000002570158 MolPort-005-945-697 CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C CC=CCcccccc6O)))OC[C@@H][C@H]6Occ5cccc6CC=CC)C)))))O)))))))))))))))))C InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 LDKAMVCGTURXMH-CPJSRVTESA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 CC=C(C)C;cO;cOC IMPPAT3_PHYID009174 CID_10362969 Erycristagallin erycristagallin|Erycristagallin CID_10362969 CHEMBL462699 SCHEMBL571693 CC(=CCc1cc2-c3oc4c(c3COc2cc1O)ccc(c4CC=C(C)C)O)C CC=CCccc-coccc5COc9cc%13O)))))))cccc6CC=CC)C)))))O)))))))))))))C InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3 VNTSSLCFFUCTNP-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OCc1c-2oc2ccccc12 CC=C(C)C;coc;cOC;cO IMPPAT3_PHYID009175 CID_13994537 Erycristin erycristin CID_13994537 COc1ccc2c(c1CC=C(C)C)OC1C2COc2c1cc(CC=C(C)C)c(c2)O COcccccc6CC=CC)C)))))OCC5COcc6ccCC=CC)C))))cc6)O InChI=1S/C26H30O4/c1-15(2)6-8-17-12-20-24(13-22(17)27)29-14-21-18-10-11-23(28-5)19(9-7-16(3)4)25(18)30-26(20)21/h6-7,10-13,21,26-27H,8-9,14H2,1-5H3 OFTVQUQKDYNGED-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;CC=C(C)C;cO IMPPAT3_PHYID009176 CID_467498 Sandwicensin sandwicensin CID_467498 CHEMBL464750 CHEBI:66165 COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)O COcccccc6CC=CC)C)))))O[C@@H][C@H]5COcc6cccc6)O InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1 ZFUZIYGRFSXEIQ-UWJYYQICSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;CC=C(C)C;cO IMPPAT3_PHYID009177 CID_102506561 11beta-Methoxyerythraline 11beta-methoxyerythraline CID_102506561 CO[C@@H]1C=CC2=CCN3[C@]2(C1)c1cc2OCOc2cc1[C@@H](C3)OC CO[C@@H]C=CC=CCN[C@]5C9)cccOCOc5cc9[C@@H]C%13)OC InChI=1S/C19H21NO4/c1-21-13-4-3-12-5-6-20-10-18(22-2)14-7-16-17(24-11-23-16)8-15(14)19(12,20)9-13/h3-5,7-8,13,18H,6,9-11H2,1-2H3/t13-,18-,19+/m1/s1 GCZWCRXEHAEXJD-ZNOIYHFQSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5 COC;CC=C(C)C=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID009178 CID_3084503 Erythrinine erythrinine|erythrinine|Erythrinine CID_3084503 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc2OCOc2cc1[C@H](C3)O CO[C@H]C=CC=CCN[C@]5C9)cccOCOc5cc9[C@H]C%13)O InChI=1S/C18H19NO4/c1-21-12-3-2-11-4-5-19-9-15(20)13-6-16-17(23-10-22-16)7-14(13)18(11,19)8-12/h2-4,6-7,12,15,20H,5,8-10H2,1H3/t12-,15-,18-/m0/s1 VBJYPSPIKMUCLP-QITLCBANSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=CC2=CCN3CCc4cc5c(cc4C23CC1)OCO5 COC;CC=C(C)C=CC;CN(C)C;c1cOCO1;CO IMPPAT3_PHYID009179 CID_101042366 8-Oxoerythrinine 8-oxoerythrinine CID_101042366 ZINC000238768266 CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1[C@H](C3)O CO[C@H]C=CC=CC=O)N[C@]5C9)cccOCOc5cc9[C@H]C%13)O InChI=1S/C18H17NO5/c1-22-11-3-2-10-4-17(21)19-8-14(20)12-5-15-16(24-9-23-15)6-13(12)18(10,19)7-11/h2-6,11,14,20H,7-9H2,1H3/t11-,14-,18-/m0/s1 KSPOUMZGYKWPPF-MIUNTBIASA-N CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4 COC;CN1CC(=CC1=O)C=CC;c1cOCO1;CO IMPPAT3_PHYID009180 CID_13995227 11-Methoxyerythraline 11-methoxyerythraline CID_13995227 CO[C@@H]1CC23N(CCC2=C[C@H]1C)C[C@@H](c1c3cc2OCOc2c1)OC CO[C@@H]CCNCCC5=C[C@H]9C))))))C[C@@H]cc6ccOCOc5c9)))))))))OC InChI=1S/C20H25NO4/c1-12-6-13-4-5-21-10-19(23-3)14-7-16-17(25-11-24-16)8-15(14)20(13,21)9-18(12)22-2/h6-8,12,18-19H,4-5,9-11H2,1-3H3/t12-,18-,19+,20?/m1/s1 DUQSQJNUWSHXAW-JUEMWCFGSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)CCN2CCC1CC2OCOC2CC13 C1=C2CCN3CCc4cc5c(cc4C23CCC1)OCO5 COC;CN(C)C;CC(=CC)C;c1cOCO1 IMPPAT3_PHYID009181 CID_119268 Phaseollidin (-)-phaseollidin|phaseollidin|Phaseollidin|phaseolidin CID_119268 CHEMBL508534 CHEBI:17556 ZINC000000895662 SCHEMBL1545850 MolPort-023-298-969 CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C CC=CCccO)cccc6O[C@@H][C@H]5COcc6cccc6)O)))))))))))))))))))C InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 OFWYIUYVHYPQNX-JXFKEZNVSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 CC=C(C)C;cO;cOC IMPPAT3_PHYID009182 CID_126540 Cristacarpin cristacarpin|erythrabyssin i CID_126540 CHEMBL454849 CHEBI:3917 ZINC000004098607 SCHEMBL4740053 MolPort-005-945-627 COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O COcccccc6CC=CC)C)))))O[C@@H][C@@]5O)COcc6cccc6)O InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1 ZHPYEBFYLDGZKF-LEWJYISDSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;CC=C(C)C;CO;cO IMPPAT3_PHYID009183 CHEMSPIDER_30777289 Erythrinasinate Erythrinasinate CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))OC InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ XEOWPOLWKNHXGL-NHQGMKOOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO;cOC IMPPAT3_PHYID009184 CAS_466-79-5 Erysothiovine erysothiovine CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OS(=O)(=O)CC(=O)O)c(cc1CC3)OC CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))OC InChI=1S/C20H23NO7S/c1-26-15-4-3-14-6-8-21-7-5-13-9-17(27-2)18(10-16(13)20(14,21)11-15)28-29(24,25)12-19(22)23/h3-4,6,9-10,15H,5,7-8,11-12H2,1-2H3,(H,22,23)/t15-,20-/m0/s1 TZPLXTDTCOMZQQ-YWZLYKJASA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOS(C)(=O)=O;CC(=O)O;cOC IMPPAT3_PHYID009185 CID_5317202 2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid erysothiopine CID_5317202 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OS(=O)(=O)CC(=O)O)c(cc1CC3)O CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))O InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14?,19-/m0/s1 FESQVDOEHMLQJE-PKDNWHCCSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOS(C)(=O)=O;CC(=O)O;cO IMPPAT3_PHYID009186 CID_102067840 Protosinomenine protosinomenine|Protosinomenine CID_102067840 ZINC000014681326 COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)O COcccccc6O)))C[C@H]NC)CCcc6ccOC))cc6)O InChI=1S/C19H23NO4/c1-20-7-6-13-10-17(22)19(24-3)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 HZRFPHXHCRIHFX-OAHLLOKOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID009187 CID_101277375 Erysodienone erysodienone|erysodienone|Erysodienone CID_101277375 ZINC000015203543 COC1=C[C@]23N(CCC2=CC1=O)CCc1c3cc(OC)c(c1)O COC=C[C@]NCCC5=CC9=O))))))CCcc6ccOC))cc6)O InChI=1S/C18H19NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-10,20H,3-6H2,1-2H3/t18-/m0/s1 QVVZUVOFOCDCTO-SFHVURJKSA-N CC1CCC23C(CCC4CCCCC42)CCC3C1 OC1CCC23C(CCN2CCC2CCCCC23)C1 O=C1C=CC23C(=C1)CCN2CCc1ccccc13 COC1=CCC(=CC1=O)C;CN(C)C;cOC;cO IMPPAT3_PHYID009188 CID_442218 Erysonine erysonine|erysonine|Erysonine CID_442218 CHEBI:4837 ZINC000056871304 COc1cc2c(cc1O)CCN1[C@@]32C[C@@H](O)C=CC3=CC1 COcccccc6O)))CCN[C@]6C[C@@H]O)C=CC6=CC9 InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13?,17-/m0/s1 OOQFZQDSQKMUFW-RUINGEJQSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 cOC;cO;CN(C)C;CO;CC=C(C)C=CC IMPPAT3_PHYID009189 CID_11690 beta-Erythroidine hydrochloride beta-erythroidine hydrochloride CID_11690 18N5E1RCCV CO[C@H]1C=CC2=CC[NH+]3[C@]2(C1)C1=C(CC3)COC(=O)C1.[Cl-] CO[C@H]C=CC=CC[NH+][C@]5C9)C=CCC6))COC=O)C6.[Cl-] InChI=1S/C16H19NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2-3,5,13H,4,6-10H2,1H3;1H/t13-,16-;/m0./s1 PLENFHSJZZDRNT-LINSIKMZSA-N CC1CCC2CCC3CCC4CCCCC43C2C1 OC1CC2C(CCN3CCC4CCCCC423)CO1 O=C1CC2=C(CC[NH+]3CC=C4C=CCCC423)CO1 COC;CC=C(C)C=CC;C[NH+](C)C;CC(=C(C)C)C;COC(=O)C;[Cl-] IMPPAT3_PHYID009190 CID_31762 Dihydro-beta-erythroidine dihydro-beta-erythroidine CID_31762 CHEMBL293950 CHEBI:34705 ZINC000053098482 RBN56W7U63 SCHEMBL317486 CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1 CO[C@H]CC=C[C@]C6)NCC5))CCC=C6CC=O)OC6 InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13?,16-/m0/s1 ALSKYCOJJPXPFS-VYIIXAMBSA-N CC1CCC2CCC3CCC4CCCCC43C2C1 OC1CC2C(CCN3CCC4CCCCC423)CO1 O=C1CC2=C(CCN3CCC4=CCCCC423)CO1 COC;CC=C(C)C;CN(C)C;CC(=C(C)C)C;COC(=O)C IMPPAT3_PHYID009191 CID_101733710 (13bS)-2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one erythratidinone CID_101733710 COC1C[C@]23N(CCC2=CC1=O)CCc1c3cc(OC)c(c1)OC COCC[C@]NCCC5=CC9=O))))))CCcc6ccOC))cc6)OC InChI=1S/C19H23NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,18H,4-7,11H2,1-3H3/t18?,19-/m0/s1 GFSAAWPDCQHEAN-GGYWPGCISA-N CC1CCC23C(CCC4CCCCC42)CCC3C1 OC1CCC23C(CCN2CCC2CCCCC23)C1 O=C1C=C2CCN3CCc4ccccc4C23CC1 COC;CN(C)C;CC(=O)C=C(C)C;cOC IMPPAT3_PHYID009192 CID_5490139 Alpinumisoflavone alpinum|alpinumisoflavone|alpinum isoflavone CID_5490139 CHEMBL238628 CHEBI:69746 ZINC000014417338 6Q33HOF94Z SCHEMBL571695 MolPort-003-804-185 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C Occcccc6))ccoccc6=O))cO)ccc6)OCC=C6))C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 RQAMSFTXEFSBPK-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID009193 CAS_38739-04-7 Erysopitine erysopitine COC1CC23N(CCC2=CC1O)CCc1c3cc(O)c(c1)O COCCCNCCC5=CC9O))))))CCcc6ccO)cc6)O InChI=1S/C17H21NO4/c1-22-16-9-17-11(7-15(16)21)3-5-18(17)4-2-10-6-13(19)14(20)8-12(10)17/h6-8,15-16,19-21H,2-5,9H2,1H3 JNEAOYNEZKTYPO-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=C2CCN3CCc4ccccc4C23CCC1 COC;CN(C)C;CC=C(C)C;CO;cO IMPPAT3_PHYID009194 CID_11336443 Erythrartine 11-hydroxy erysotrine|erythrartine|Erythrartine CID_11336443 ZINC000085730803 MolPort-035-705-692 CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)O)OC CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6[C@H]C%10)O))))OC InChI=1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13?,16-,19-/m0/s1 QWWCVLZNFFVFTR-AKXHCULNSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 COC;CC=C(C)C=CC;CN(C)C;cOC;CO IMPPAT3_PHYID009195 CID_10381321 Erythrinin A erythrinin a|Erythrinin A CID_10381321 ZINC000015204107 MolPort-039-338-842 Oc1ccc(cc1)c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C Occcccc6))ccoccc6=O))cccc6)OCC=C6))C)C InChI=1S/C20H16O4/c1-20(2)8-7-13-9-15-18(10-17(13)24-20)23-11-16(19(15)22)12-3-5-14(21)6-4-12/h3-11,21H,1-2H3 GGGQCONNJCHXIR-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID009196 CID_5281814 Wighteone erythrinin b|wighteone|Erythrinin B|Wighteone CID_5281814 CHEMBL393222 CHEBI:10038 ZINC000005195795 48ZS74CB9A SCHEMBL1170652 MolPort-005-944-685 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6))O))))))))))))))C InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 KIMDVVKVNNSHGZ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID009197 CID_44257283 Erythrinin C erythrinin c|Erythrinin C CID_44257283 MolPort-035-705-992 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C Occcccc6))ccoccc6=O))cO)ccc6)OCC5)CO)C)C InChI=1S/C20H18O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3 NNBVKGDFOQADTG-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 cO;coc;c=O;cOC;CO IMPPAT3_PHYID009198 CID_14630590 Eryvariestyrene eryvariestyrene|Eryvariestyrene CID_14630590 ZINC000015204408 CC(=CCc1cc(C/C=C/c2ccccc2)c(cc1O)O)C CC=CCcccC/C=C/cccccc6)))))))))ccc6O)))O)))))))C InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3/b9-6+ RCSFMPXDKAMTJI-RMKNXTFCSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 C(=Cc1ccccc1)Cc1ccccc1 CC=C(C)C;c/C=C/C;cO IMPPAT3_PHYID009199 CID_101642676 Isoethuliacoumarin A isoethuliacoumarin a CID_101642676 ZINC000006071791 C=C[C@@]1(C)C[C@](O)(Oc2c1c(=O)oc1c2c(C)ccc1)[C@H](C(=C)C)O C=C[C@@]C)C[C@]O)Occ6c=O)occ6cC)ccc6)))))))))))[C@H]C=C)C))O InChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19-,20-/m0/s1 LJPDNHJFYBWMCF-IHPCNDPISA-N CC1CC2CCCCC2C2CCCCC12 OC1OC2CCCCC2C2OCCCC12 O=c1oc2ccccc2c2c1CCCO2 C=CC;cO[C@@](C)(O)C;c=O;coc;C=C(C)C;CO IMPPAT3_PHYID009200 CID_15376404 Isoethuliacoumarin B isoethuliacoumarin b|Isoethuliacoumarin B CID_15376404 ZINC000014559646 C=C[C@@]1(C)C[C@]2(Oc3c1c(=O)oc1c3c(C)ccc1)OC([C@@H]2O)(C)C C=C[C@@]C)C[C@]Occ6c=O)occ6cC)ccc6)))))))))))OC[C@@H]4O))C)C InChI=1S/C20H22O5/c1-6-19(5)10-20(17(22)18(3,4)25-20)24-15-13-11(2)8-7-9-12(13)23-16(21)14(15)19/h6-9,17,22H,1,10H2,2-5H3/t17-,19-,20-/m0/s1 WEPZBXOVWNYLTR-IHPCNDPISA-N CC1CC2CCCCC2C2CC3(CCC3)CCC12 OC1OC2CCCCC2C2OC3(CCO3)CCC12 O=c1oc2ccccc2c2c1CCC1(CCO1)O2 C=CC;cO[C@]1(C)CCO1;c=O;coc;CO IMPPAT3_PHYID009201 CID_91572 Phaseolin (-)-phaseollin|phaseolin|phaseollin|Phaseollin CID_91572 CHEMBL448350 ZINC000000899892 I7OEP19ZWL SCHEMBL33736 Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C Occcccc6)OC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 LWTDZKXXJRRKDG-KXBFYZLASA-N C1CCC2C(C1)CCC1C2CC2C3CCCCC3CCC21 C1CCC2C(C1)OCC1C3CCC4OCCCC4C3OC21 C1=Cc2c(ccc3c2OC2c4ccccc4OCC32)OC1 cO;cOC;cC=CC IMPPAT3_PHYID009202 CID_101663503 Erysotine erysotine|erysotine CID_101663503 ZINC000238766742 CO[C@@H]1C[C@]23N(CCC2=C[C@H]1O)CCc1c3cc(OC)c(c1)O CO[C@@H]C[C@]NCCC5=C[C@H]9O))))))CCcc6ccOC))cc6)O InChI=1S/C18H23NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-9,15,17,20-21H,3-6,10H2,1-2H3/t15-,17?,18+/m1/s1 HPQCIRWCBBADDQ-IKJNGHJTSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=C2CCN3CCc4ccccc4C23CCC1 COC;CN(C)C;CC(=CC)C;CO;cOC;cO IMPPAT3_PHYID009203 CID_10539760 Erythromotidienone erythromotidienone CID_10539760 MolPort-039-336-408 COc1ccc2c(c1)C13CCC=CC1=CC(=O)N3CC2 COcccccc6)CCCC=CC6=CC=O)N9CC%13 InChI=1S/C17H17NO2/c1-20-14-6-5-12-7-9-18-16(19)10-13-4-2-3-8-17(13,18)15(12)11-14/h2,4-6,10-11H,3,7-9H2,1H3 ZQDRZDNVDHPYTB-UHFFFAOYSA-N CC1CC2CCCCC23C1CCC1CCCCC13 OC1CC2CCCCC23C2CCCCC2CCN13 O=C1C=C2C=CCCC23c2ccccc2CCN13 cOC;CC=CC1=CC(=O)N(C)C1 IMPPAT3_PHYID009204 CID_10779195 Erythrosotidienone erythrosotidienone CID_10779195 O=C1C=C2C3(N1CCc1c3cc3c(c1)OCO3)CCC=C2 O=CC=CCN5CCcc6cccc6)OCO5)))))))))))CCC=C6 InChI=1S/C17H15NO3/c19-16-8-12-3-1-2-5-17(12)13-9-15-14(20-10-21-15)7-11(13)4-6-18(16)17/h1,3,7-9H,2,4-6,10H2 KODVURBKJJBOHU-UHFFFAOYSA-N CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4 CC=CC1=CC(=O)N(C)C1;c1cOCO1 IMPPAT3_PHYID009205 CID_8405 Isoquinoline isoquinoline CID_8405 CHEMBL12315 CHEBI:16092 ZINC000000896098 JGX76Y85M6 SCHEMBL2491 MolPort-046-864-779 c1ccc2c(c1)cncc2 cccccc6)cncc6 InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H AWJUIBRHMBBTKR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2cnccc2c1 cnc IMPPAT3_PHYID009206 CID_44448173 eryvarin A eryvarin a|eryvarin A CID_44448173 CHEMBL269337 ZINC000029042090 COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc1c2C[C@H](O)C(O1)(C)C)O COcccccc6)OC[C@@][C@H]6Occ5cccc6C[C@H]O)CO6)C)C))))))))))))O InChI=1S/C21H22O6/c1-20(2)17(22)9-13-15(27-20)7-6-14-18(13)26-19-12-5-4-11(24-3)8-16(12)25-10-21(14,19)23/h4-8,17,19,22-23H,9-10H2,1-3H3/t17-,19-,21+/m0/s1 QOXFATMGLMTFHP-HFSMHLIXSA-N C1CCC2C(C1)CCC1C2CC2C3CCCCC3CCC21 C1CCC2C(C1)OCC1C3CCC4OCCCC4C3OC21 c1ccc2c(c1)OCC1c3ccc4c(c3OC21)CCCO4 cOC;CO IMPPAT3_PHYID009207 CID_101010400 Eryvarin B eryvarin b|eryvarin B CID_101010400 CC(=CCc1cc2CC(O)C(Oc2c2c1OCC(C2=O)c1ccc(cc1)O)(C)C)C CC=CCcccCCO)COc6cc%10OCCC6=O))cccccc6))O))))))))))))C)C)))))))))C InChI=1S/C25H28O5/c1-14(2)5-6-16-11-17-12-20(27)25(3,4)30-24(17)21-22(28)19(13-29-23(16)21)15-7-9-18(26)10-8-15/h5,7-11,19-20,26-27H,6,12-13H2,1-4H3 YETRVFYEIPEEPR-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CCC3CCCCC3C21 OC1C(C2CCCCC2)COC2CCC3CCCOC3C21 O=C1c2c(ccc3c2OCCC3)OCC1c1ccccc1 CC=C(C)C;CO;cOC;cC(=O)C;cO IMPPAT3_PHYID009208 CID_448223 Benzoylecgonine benzoylacgonine|benzoylecgonine CID_448223 CHEMBL1231248 CHEBI:41001 ZINC000002572652 5353I8I6YS SCHEMBL116803 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O CN[C@H]CC[C@@H]5[C@H][C@H]C7)OC=O)cccccc6)))))))))C=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 CN(C)C;cC(=O)OC;CC(=O)O IMPPAT3_PHYID009209 CID_20054874 methyl (2R)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate cinnamoylcocaine|cinnamylcocaine CID_20054874 SCHEMBL917539 COC(=O)[C@H]1C(OC(=O)/C=C/c2ccccc2)CC2N(C1CC2)C COC=O)[C@H]COC=O)/C=C/cccccc6))))))))))CCNC6CC5)))C InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14?,15?,16?,18-/m1/s1 MQIXMJWNEKUAOZ-GKMMPQBVSA-N CC(CCC1CCCCC1)CC1CC2CCC(C2)C1 OC(CCC1CCCCC1)OC1CC2CCC(C1)N2 O=C(C=Cc1ccccc1)OC1CC2CCC(C1)N2 COC(C)=O;c/C=C/C(=O)OC;CN(C)C IMPPAT3_PHYID009210 CID_446220 Cocaine beta-cocaine|cocaine|corine CID_446220 CHEMBL370805 CHEBI:27958 ZINC000003875336 I5Y540LHVR SCHEMBL21930 COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1 COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)cccccc6 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 COC(C)=O;CN(C)C;cC(=O)OC IMPPAT3_PHYID009211 CID_10889619 (+)-Dihydrocuscohygrine (-)-dihydrocuscohygrine CID_10889619 ZINC000096030765 OC(C[C@H]1CCCN1C)C[C@H]1CCCN1C OCC[C@H]CCCN5C)))))))C[C@H]CCCN5C InChI=1S/C13H26N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-13,16H,3-10H2,1-2H3/t11-,12-/m1/s1 UOJNOOLFFFFKNA-VXGBXAGGSA-N C1CCC(CCCC2CCCC2)C1 C1CNC(CCCC2CCCN2)C1 C1CNC(CCCC2CCCN2)C1 CO;CN(C)C IMPPAT3_PHYID009212 CID_94155 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis[(1r,2r,3s,5s)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1alpha,2alpha,3beta,4beta)- 1,3-cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis[(1r,2r,3s,5s)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1alpha,2alpha,3beta,4beta)-|alpha-truxilline CID_94155 COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)O[C@H]C[C@@H]CC[C@H][C@H]7C=O)OC))))N5C InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27-,28-,29?,30?,31+,32+,33?,34?/m0/s1 BUOSLGZEBFSUDD-BGPZCGNYSA-N CC(CC1CC2CCC(C2)C1)C1C(C2CCCCC2)C(C(C)CC2CC3CCC(C3)C2)C1C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1C(C2CCCCC2)C(C(O)OC2CC3CCC(C2)N3)C1C1CCCCC1 O=C(OC1CC2CCC(C1)N2)C1C(c2ccccc2)C(C(=O)OC2CC3CCC(C2)N3)C1c1ccccc1 CC(=O)OC;COC(C)=O;CN(C)C IMPPAT3_PHYID009213 CID_78213 Truxillic acid alpha-truxinic-acid CID_78213 CHEMBL1098368 ZINC000000392314 SCHEMBL3482620 MolPort-000-163-222 OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)O InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22) QWFRRFLKWRIKSZ-UHFFFAOYSA-N C1CCC(C2CC(C3CCCCC3)C2)CC1 C1CCC(C2CC(C3CCCCC3)C2)CC1 c1ccc(C2CC(c3ccccc3)C2)cc1 CC(=O)O IMPPAT3_PHYID009214 CID_251884 Methylecgonine methylecgonine CID_251884 CHEMBL305331 SCHEMBL329030 MolPort-046-153-873 COC(=O)C1C(O)CC2N(C1CC2)C COC=O)CCO)CCNC6CC5)))C InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3 QIQNNBXHAYSQRY-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 COC(C)=O;CO;CN(C)C IMPPAT3_PHYID009215 CID_22210606 [(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol monogynol CID_22210606 CHEMBL4444256 ZINC000006482773 OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C=C1)C)C OC[C@]C)CCC[C@@][C@@H]6CC[C@@][C@H]6CC[C@@]C6)C=C7))C)))))))))C InChI=1S/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,17-,18+,19-,20+/m1/s1 CIGQQQTZOIDQQR-FGSPNWDHSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CO;CC=CC IMPPAT3_PHYID009216 CID_15559160 Erythroxydiol X erythroxydiol x|Erythroxydiol X CID_15559160 ZINC000238731312 OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2CCC[C@]3(C1)C)C)O OC[C@@H][C@@]C)CC[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C)))))O InChI=1S/C20H34O2/c1-17(16(22)12-21)9-10-19(3)14(11-17)6-8-20-13-18(20,2)7-4-5-15(19)20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1 JUZKDQHWDRIUAM-DTMQFJJTSA-N C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 CO IMPPAT3_PHYID009217 CID_101281343 Erythroxydiol Y erythroxydiol y|Erythroxydiol Y CID_101281343 ZINC000238783582 OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2CCCC1=C)C)C)O OC[C@@H][C@@]C)CC[C@][C@H]C6)CC[C@@][C@@H]6CCCC6=C))))))C)))))C)))))O InChI=1S/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h15-17,21-22H,1,5-13H2,2-4H3/t15-,16-,17-,18-,19-,20-/m0/s1 UYGXPWFTEFJODO-RABCQHRBSA-N CC1CCCC2C1CCC1CCCCC12 CC1CCCC2C1CCC1CCCCC12 C=C1CCCC2C1CCC1CCCCC12 CO;C=C(C)C IMPPAT3_PHYID009218 CID_101277377 Erythroxydiol Z erythroxydiol z|Erythroxydiol Z CID_101277377 OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2CCC=C1C)C)C)O OC[C@@H][C@@]C)CC[C@][C@H]C6)CC[C@@][C@@H]6CCC=C6C))))))C)))))C)))))O InChI=1S/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17-,18-,19-,20-/m0/s1 IRRXAUMIYZICTI-RABCQHRBSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2CCC3CCCCC3C2CC1 CO;CC=C(C)C IMPPAT3_PHYID009219 CID_101289568 Erythroxylol B (+)-stach-15-en-17-ol|erythroxylol b|Erythroxylol B CID_101289568 OC[C@]12CC[C@@H]3[C@@](C2)(C=C1)CC[C@H]1[C@@]3(C)CCCC1(C)C OC[C@@]CC[C@@H][C@@]C6)C=C7))CC[C@H][C@@]6C)CCCC6C)C InChI=1S/C20H32O/c1-17(2)7-4-8-18(3)15(17)6-10-20-12-11-19(13-20,14-21)9-5-16(18)20/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,18-,19-,20-/m1/s1 ZZMIOBAZLJMEDV-QQXMDYFESA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CO;CC=CC IMPPAT3_PHYID009220 CID_91895306 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol Erythroxytriol P CID_91895306 MolPort-035-705-820 OCC([C@]1(C)CC[C@@]2([C@@H](C1)CC[C@]1([C@H]2CCCC1(C)C)O)C)O OCC[C@]C)CC[C@@][C@@H]C6)CC[C@][C@H]6CCCC6C)C))))))O)))))C)))))O InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1 OBDGLMHTEAXTDJ-MOTXFUKVSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 CO IMPPAT3_PHYID009221 CID_101289751 Erythroxytriol Q erythroxytriol q|Erythroxytriol Q CID_101289751 ZINC000238746713 OC[C@@H]([C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)CC[C@@]13[C@@H]2CCC[C@]3(C1)C)C)O OC[C@@H][C@@]C)C[C@@H]O)[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C)))))O InChI=1S/C20H34O3/c1-17(16(23)11-21)9-13-6-8-20-12-18(20,2)7-4-5-14(20)19(13,3)15(22)10-17/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m0/s1 KSGODDBWDIGUDD-CGPUTVHZSA-N C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 CO IMPPAT3_PHYID009222 CID_12304253 Stachene stachene|Stachene CID_12304253 C[C@]12CC[C@@H]3[C@](C2)(C=C1)CC[C@H]1[C@@]3(C)CCCC1(C)C C[C@@]CC[C@@H][C@]C6)C=C7))CC[C@H][C@@]6C)CCCC6C)C InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18+,19-,20+/m1/s1 GXMKKDDGINQVBE-QVHQYWGISA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CC=CC IMPPAT3_PHYID009223 CID_101277373 Isoatisirene (-)-isoatisirene|isoatisirene|Isoatisirene CID_101277373 ZINC000238767018 CC1=C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C CC=C[C@]CC[C@H]6C[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h13,15-17H,5-12H2,1-4H3/t15-,16+,17-,19+,20+/m0/s1 IHPFOQKQHPUQBG-YQXATGRUSA-N C1CCC2C(C1)CCC13CCC(CC1)CC23 C1CCC2C(C1)CCC13CCC(CC1)CC23 C1=CC23CCC1CC2C1CCCCC1CC3 CC(=CC)C IMPPAT3_PHYID009224 CID_129804979 Kaurandiol kaurandiol|Kaurandiol CID_129804979 C[C@@H]1C[C@]23C[C@@H]1CC[C@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1(O)O)C C[C@@H]C[C@@]C[C@@H]5CC[C@H]6[C@@][C@@H]CC%10))CC)C)CCC6O)O))))))C InChI=1S/C20H34O2/c1-13-11-19-8-7-15-17(2,3)9-10-20(21,22)18(15,4)16(19)6-5-14(13)12-19/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15+,16+,18+,19+/m1/s1 IXVKFEJQGPVFHI-HKQXQEGQSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC(O)(O)C IMPPAT3_PHYID009225 CID_101289594 Hydroxydevadarool hydroxydevadarool CID_101289594 OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)[C@H](O)C[C@@]13[C@@H]2CCC[C@]3(C1)C)C)O OC[C@@H][C@@]C)CC[C@][C@H]C6)[C@H]O)C[C@][C@@H]6CCC[C@]6C7)C))))))))))C)))))O InChI=1S/C20H34O3/c1-17(16(23)11-21)7-8-19(3)13(9-17)14(22)10-20-12-18(20,2)6-4-5-15(19)20/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20+/m1/s1 RQOWIFWTAFBUAQ-BJOXDUDZSA-N C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 CO IMPPAT3_PHYID009226 CID_101286199 Devadarene (+)-devadarene CID_101286199 ZINC000238755852 C=C[C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2CCC[C@]3(C1)C)C C=C[C@@]C)CC[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C InChI=1S/C20H32/c1-5-17(2)11-12-19(4)15(13-17)8-10-20-14-18(20,3)9-6-7-16(19)20/h5,15-16H,1,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20-/m0/s1 BQPZRCWCEAVBRV-XSEPRYCASA-N C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 C1CCC2C(C1)CCC13CC1CCCC23 C=CC IMPPAT3_PHYID009227 CID_101297699 Ent-atiserene (-)-atisirene|(-)-atisiren CID_101297699 CHEBI:138219 ZINC000059779146 C=C1C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C C=CC[C@]CC[C@H]6C[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20+/m0/s1 LFRRHLVVLXYROS-YQXATGRUSA-N CC1CC23CCC1CC2C1CCCCC1CC3 CC1CC23CCC1CC2C1CCCCC1CC3 C=C1CC23CCC1CC2C1CCCCC1CC3 C=C(C)C IMPPAT3_PHYID009228 CID_667778 3alpha-(3,4,5-Trimethoxybenzoyloxy)tropane 3alpha-(3,4,5-trimethoxybenzoyloxy)tropane CID_667778 ZINC000004975504 COc1cc(cc(c1OC)OC)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C COcccccc6OC)))OC))))C=O)OCC[C@@H]CC[C@H]C7)N5C InChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14? DJIVYOZJUUNZBB-PBWFPOADSA-N CC(CC1CC2CCC(C2)C1)C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1CCCCC1 O=C(OC1CC2CCC(C1)N2)c1ccccc1 cOC;cC(=O)OC;CN(C)C IMPPAT3_PHYID009229 CID_735755 3,4,5-Trimethoxycinnamic acid 3,4,5-trimethoxycinnamate|3,4,5-trimethoxycinnamic-acid CID_735755 CHEMBL501235 ZINC000000152561 C9096D920O SCHEMBL207441 MolPort-000-685-197 COc1cc(/C=C/C(=O)O)cc(c1OC)OC COccc/C=C/C=O)O))))ccc6OC)))OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ YTFVRYKNXDADBI-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O IMPPAT3_PHYID009230 CID_500043 Monogynol (+)-monogynol CID_500043 OCC1(C)CCCC2(C1CCC13C2CCC(C3)(C=C1)C)C OCCC)CCCCC6CCCC6CCCC6)C=C7))C)))))))))C InChI=1S/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3 CIGQQQTZOIDQQR-UHFFFAOYSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1=CC23CCC4CCCCC4C2CCC1C3 CO;CC=CC IMPPAT3_PHYID009231 CID_443720 Chelilutine chelilutine CID_443720 CHEBI:31390 ZINC000001532499 COc1cc(OC)c(c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1)OC COcccOC))ccc6cccccc6[n+]c%10)C)))cccc6)OCO5)))))))))))))OC InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1 LZJHNXHYKRKCDZ-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;c[n+](C)c;c1cOCO1 IMPPAT3_PHYID009232 CHEMSPIDER_9187490 Eschscholtzine Eschscholtzine C1Oc2c(O1)cc1c(c2)[C@H]2N[C@@H](C1)c1c(C2)cc2c(c1)OCO2 COccO5)cccc6)[C@H]N[C@@H]C6)ccC6)cccc6)OCO5 InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1 QFWIRSVIYQGEPI-KBPBESRZSA-N C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1 C1OC2CC3CC4NC(CC5CC6OCOC6CC54)C3CC2O1 c1c2c(cc3c1OCO3)C1Cc3cc4c(cc3C(C2)N1)OCO4 c1cOCO1;CNC IMPPAT3_PHYID009233 CID_44575218 Carlifornidine californidine CID_44575218 CHEMBL481838 ZINC000040414072 C[N+]1(C)[C@H]2Cc3c([C@@H]1Cc1c2cc2COCc2c1)cc1c(c3)OCO1 C[N+]C)[C@H]Ccc[C@@H]6Ccc8ccCOCc5c9)))))))))))cccc6)OCO5 InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1 UKXXQEQKOSUQKT-OALUTQOASA-N C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1 C1OC2CC3CC4NC(CC5CC6COCC6CC54)C3CC2O1 c1c2c(cc3c1CC1[NH2+]C3Cc3cc4c(cc31)OCO4)COC2 C[N+](C)(C)C;COC;c1cOCO1 IMPPAT3_PHYID009234 CID_102387713 Escholidine escholidine|Escholidine CID_102387713 COc1ccc2=CC3=c4cc5OCOc5cc4=CC[N+]3(C=c2c1O)C COcccc=CC=cccOCOc5cc9=CC[N+]%13C=c%17c%21O))))C InChI=1S/C20H17NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(23-2)20(22)15(12)10-21/h3-5,7-10H,6,11H2,1-2H3/p+1 ZVQVISCCLGOWHH-UHFFFAOYSA-O C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 C1=c2ccccc2=C[NH+]2CC=c3cc4c(cc3=C12)OCO4 cOC;c1cOCO1;C[N+](C)(C)C;cO IMPPAT3_PHYID009235 CID_101036655 Escholinine escholinine|Escholinine CID_101036655 ZINC000014687866 COc1cc(ccc1OC)C[C@H]1c2cc3OCOc3cc2CC[N+]1(C)C COcccccc6OC)))))C[C@H]cccOCOc5cc9CC[N+]%13C)C InChI=1S/C21H26NO4/c1-22(2)8-7-15-11-20-21(26-13-25-20)12-16(15)17(22)9-14-5-6-18(23-3)19(10-14)24-4/h5-6,10-12,17H,7-9,13H2,1-4H3/q+1/t17-/m0/s1 MUXHEYZUYGHZLN-KRWDZBQOSA-N C1CCC(CC2CCCC3CC4CCCC4CC23)CC1 C1CCC(CC2NCCC3CC4OCOC4CC32)CC1 c1ccc(CC2[NH2+]CCc3cc4c(cc32)OCO4)cc1 cOC;c1cOCO1;C[N+](C)(C)C IMPPAT3_PHYID009236 CID_12300156 Bisnorargemonine bisnorargemonine CID_12300156 CHEMBL1494954 COc1cc2c(cc1O)C[C@@H]1N([C@H]2Cc2c1cc(c(c2)OC)O)C COcccccc6O)))C[C@@H]N[C@H]6Ccc6cccc6)OC)))O)))))))C InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m0/s1 JLYWCHLTLCGOMW-GJZGRUSLSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCC2C(C1)CC1NC2CC2CCCCC21 c1ccc2c(c1)CC1NC2Cc2ccccc21 cOC;cO;CN(C)C IMPPAT3_PHYID009237 CID_44575219 Caryachine caryachine CID_44575219 CHEMBL480663 ZINC000015204432 COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3cc2OCOc2c1)C COcccC[C@@H]N[C@H]c6cc%10O))))Ccc6ccOCOc5c9)))))))))))C InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1 TZJNFQHUSMXCIT-GJZGRUSLSA-N C1CC2CC3CC4CC(CC5CCCCC54)C3CC2C1 C1CCC2C(C1)CC1NC2CC2CC3OCOC3CC21 c1ccc2c(c1)CC1NC2Cc2cc3c(cc21)OCO3 cOC;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID009238 CID_440929 Macarpine macarpine|Macarpine CID_440929 CHEBI:17101 COc1cc2c3c(OC)cc4c(c3c[n+](c2c2c1cc1OCOc1c2)C)OCO4 COcccccOC))cccc6c[n+]c%10cc%14ccOCOc5c9))))))))))C))))OCO5 InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 SBVRPBAVNZNLKX-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 cOC;c[n+](C)c;c1cOCO1 IMPPAT3_PHYID009239 CID_101670978 (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-13-methylidene-4b,5,6,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol alpha-homochelidonine CID_101670978 COc1c(OC)ccc2c1C(=C)N(C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2 COccOC))cccc6C=C)NC)[C@H][C@@H]6[C@@H]O)Ccc6ccOCOc5c9 InChI=1S/C22H23NO5/c1-11-19-13(5-6-16(25-3)22(19)26-4)20-15(24)7-12-8-17-18(28-10-27-17)9-14(12)21(20)23(11)2/h5-6,8-9,15,20-21,24H,1,7,10H2,2-4H3/t15-,20-,21+/m0/s1 WLOSIJXUIVRNQV-ONGXBYRLSA-N CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12 CC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12 C=C1NC2c3cc4c(cc3CCC2c2ccccc21)OCO4 cOC;cC(=C)N(C)C;CO;c1cOCO1 IMPPAT3_PHYID009240 CID_421259 Californine californine CID_421259 CHEMBL165903 CN1C2Cc3c(C1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 CNCCccC6Ccc8ccOCOc5c9)))))))))))cccc6)OCO5 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3 PGINMPJZCWDQNT-UHFFFAOYSA-N C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1 C1OC2CC3CC4NC(CC5CC6OCOC6CC54)C3CC2O1 c1c2c(cc3c1OCO3)C1Cc3cc4c(cc3C(C2)N1)OCO4 CN(C)C;c1cOCO1 IMPPAT3_PHYID009241 CID_5281237 Eschscholtzxanthin eschscholtzxanthin CID_5281237 CHEBI:4851 ZINC000030726543 SCHEMBL1463072 C/C(=C\C=C\C(=C\C=C/1\C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=C[C@H](CC1(C)C)O)C)/C)/C C/C=C\C=C\C=C\C=C\C=C[C@H]CC\6C)C)))O)))C)))))\C)))))/C=C/C=C/C=C/C=C/C=C/C=C/C=C[C@H]CC/6C)C)))O)))C)))))/C)))))/C InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1 DHHWDJUUTBWANN-WUEUEEBUSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(C=CC=CC=CC=CC=C1C=CCCC1)=CC=CC=CC=CC=C1C=CCCC1 CC(=CC)/C(=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C(\C)C(C)=CC)C;CO IMPPAT3_PHYID009242 CID_5781145 2'-Methoxyformonetin 2'-methoxyformononetin CID_5781145 CHEMBL1087126 SCHEMBL234355 COc1cc(OC)ccc1c1coc2c(c1=O)ccc(c2)O COcccOC))ccc6ccoccc6=O))cccc6)O InChI=1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3 SSRCYGATNWFTBJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID009243 CID_1275589 5,7,8,15-Tetrahydro-4-hydroxy-3-methoxy-6-methyl[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one hunnemanine CID_1275589 ZINC000020506677 SCHEMBL3368057 MolPort-003-873-280 COc1ccc2c(c1O)CN(C)CCc1c(C(=O)C2)cc2OCOc2c1 COcccccc6O))CNC)CCccC=O)C%10))ccOCOc5c9 InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3 RSMSJQDBPYSXHH-UHFFFAOYSA-N CC1CC2CCCCC2CCCCC2CC3CCCC3CC12 OC1CC2CCCCC2CNCCC2CC3OCOC3CC12 O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3 cOC;cO;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009244 CID_102316529 Cycloethuliacoumarin cycloethuliacoumarin CID_102316529 C=C[C@@]1(C)C[C@@]2(OCC3(C2O3)C)Oc2c1c(=O)oc1c2c(C)ccc1 C=C[C@@]C)C[C@@]OCCC5O3))C))))Occ6c=O)occ6cC)ccc6 InChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17?,18-,19?,20+/m0/s1 AWNULKZWGIHZJH-ZUPWUQBJSA-N CC1CC2CCCCC2C2CC3(CCC4CC43)CCC12 OC1OC2CCCCC2C2OC3(CCC12)OCC1OC13 O=c1oc2ccccc2c2c1CCC1(OCC3OC31)O2 C=CC;cO[C@@]1(C)OCC2(C)OC21;c=O;coc IMPPAT3_PHYID009245 CID_16139086 Eucalbanin A eucalbanin a CID_16139086 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1c(O)cc2c4c1oc(=O)c1c4c(oc2=O)c(c(c1)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(57)32(61)23(10)24-11(44(66)74-37)4-18(52)29(58)33(24)62)72-48(70)41(40)78-47(69)14-7-19(53)30(59)34(63)35(14)73-36-21(55)6-13-26-25-12(46(68)76-39(26)36)5-20(54)31(60)38(25)75-45(13)67/h1-7,22,37,40-41,48-63,70H,8H2/t22-,37-,40+,41-,48?/m1/s1 AQBKMQLOIPEZHA-HDJMFDPVSA-N CC(CC1C(CC(C)C2CCCCC2CC2CCC3C(C)CC4CCCC5C(C)CC2C3C45)CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC21)C1CCCCC1 OC(OC1C(OC(O)C2CCCCC2OC2CCC3C(O)OC4CCCC5C(O)OC2C3C45)COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1 O=C(OC1C(OC(=O)c2ccccc2Oc2ccc3c(=O)oc4cccc5c(=O)oc2c3c45)COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1 COC(O)C;cC(=O)OC;cO;cOc;coc;c=O IMPPAT3_PHYID009246 CID_101591821 Eucalbanin b eucalbanin b|eucalbanin b CID_101591821 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@]1(O)C(O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)c(c3O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccOcccccc6O))O))O)))C=O)O[C@]O)CO)O[C@H][C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O)))))))))))))))))cc6O))O)))))))O))O InChI=1S/C68H50O45/c69-22-1-14(2-23(70)39(22)79)58(92)110-55-53-33(106-66(100)56(55)111-59(93)15-3-24(71)40(80)25(72)4-15)12-103-61(95)18-8-29(76)43(83)48(88)36(18)38-20(64(98)108-53)11-32(46(86)50(38)90)105-52-21(10-31(78)45(85)51(52)91)65(99)113-68(102)57(112-60(94)16-5-26(73)41(81)27(74)6-16)54-34(107-67(68)101)13-104-62(96)17-7-28(75)42(82)47(87)35(17)37-19(63(97)109-54)9-30(77)44(84)49(37)89/h1-11,33-34,53-57,66-67,69-91,100-102H,12-13H2/t33-,34-,53-,54-,55+,56-,57+,66?,67?,68+/m1/s1 ZDMCLLULEANQTA-PPVBHBTFSA-N CC(CC1CCC2CCC(C)C3CCCCC3C3CCC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1COC2COC(O)C3CCCCC3C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1COC2COC(=O)c3ccccc3-c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 COC(O)C;cC(=O)OC;cO;cOc;cC(=O)O[C@@](O)(C)C(O)OC IMPPAT3_PHYID009247 CID_16138870 Eucalbanin c eucalbanin c|eucalbanin c CID_16138870 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1c(O)cc2c(-c4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC2=O)OC([C@@H]([C@H]4OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)c1O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OccO)ccc-cccccc6O))O))O)))C=O)O[C@@H][C@@H]COC%11=O))))OC[C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O)))))))))c6O)))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)80)59(92)109-55-53-33(104-67(100)57(55)111-61(94)16-5-26(73)41(82)27(74)6-16)13-103-63(96)18-10-32(79)52(49(90)38(18)37-20(65(98)107-53)9-30(77)44(85)48(37)89)106-51-21(11-31(78)45(86)50(51)91)66(99)112-58-56(110-60(93)15-3-24(71)40(81)25(72)4-15)54-34(105-68(58)101)12-102-62(95)17-7-28(75)42(83)46(87)35(17)36-19(64(97)108-54)8-29(76)43(84)47(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2/t33-,34-,53-,54-,55+,56+,57-,58-,67?,68?/m1/s1 GYMKFSVPWNKBFJ-ZCZVJTQZSA-N CC(CC1CCC2CCC(C)C3CCC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1COC2COC(O)C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1COC2COC(=O)c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 COC(O)C;cC(=O)OC;cO;cOc IMPPAT3_PHYID009248 CID_122966 Hexenyl acetate hexenyl acetate CID_122966 CCCCC=COC(=O)C CCCCC=COC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3 YDZCHDQXPLJVBG-UHFFFAOYSA-N CC=COC(C)=O IMPPAT3_PHYID009249 CID_12161 4-Methylstyrene p-dimethylstyrene CID_12161 CHEMBL3187064 CHEBI:173312 ZINC000002039648 HJ7H0G60Q0 SCHEMBL14911 MolPort-001-784-276 C=Cc1ccc(cc1)C C=Ccccccc6))C InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 JLBJTVDPSNHSKJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID009250 CID_256516 Torquatone torquatone CID_256516 CHEMBL1972146 ZINC000001730929 SCHEMBL11422414 COc1c(C(=O)CC(C)C)c(OC)c(c(c1C)OC)C COccC=O)CCC)C))))cOC))ccc6C))OC)))C InChI=1S/C16H24O4/c1-9(2)8-12(17)13-15(19-6)10(3)14(18-5)11(4)16(13)20-7/h9H,8H2,1-7H3 PYUCCSKQLHUKCA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O IMPPAT3_PHYID009251 CID_10878276 1,7-di-epi-alpha-Cedrene 1,7-di-epi-alpha-cedrene|1,7-di-epi-α-cedrene CID_10878276 CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C CC=CC[C@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15-/m1/s1 IRAQOCYXUMOFCW-UKTARXLSSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CC=C(C)C IMPPAT3_PHYID009252 CID_5352146 (Z)-2-methyl-6-(2-methyl-3-tricyclo[2.2.1.02,6]heptanyl)hept-2-en-1-ol (z)-α-sanatalol CID_5352146 OC/C(=C\CCC(C1C2CC3C1(C)C3C2)C)/C OC/C=C\CCCCCCCC5C)C3C6)))))))C)))))/C InChI=1S/C16H26O/c1-10(9-17)5-4-6-11(2)15-12-7-13-14(8-12)16(13,15)3/h5,11-15,17H,4,6-9H2,1-3H3/b10-5- UWSUGXFVYBVFDX-YHYXMXQVSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CO;C/C=C(\C)C IMPPAT3_PHYID009253 CID_91884957 (3R)-3alpha-Hydroxy-4beta-isopropylcyclohexene-1-carbaldehyde eucamalol CID_91884957 ZINC000012153354 MolPort-035-706-109 O=CC1=C[C@@H]([C@H](CC1)C(C)C)O O=CC=C[C@@H][C@H]CC6))CC)C)))O InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m1/s1 ZPACRXLIAKZISA-ZJUUUORDSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C=O)=CC;CO IMPPAT3_PHYID009254 CID_3083788 Sideroxylin sideroxylin|Sideroxylin CID_3083788 CHEMBL1819400 CHEBI:69916 ZINC000014780122 MolPort-035-705-968 COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O COccC)coccc=O)c6cc%10C))O)))))cccccc6))O InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3 QJSQOGJCHBXLAH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID009255 CID_44258359 8-Demethylsideroxylin 5,4-dihydroxy-7-methoxy-6-methyl-flavone(8-demethylsideroxylin)|5,4-dihydroxy-7-methoxy-6-methyl-flavone(8-demethylsideroxylin)|8-desmethylsideroxilin|8-desmethylsideroxiylin|8-desmethylsideroxylin|sideroxylin, 8-demethyl CID_44258359 CHEMBL1819401 CHEBI:69917 ZINC000014814969 MolPort-039-141-907 COc1cc2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O COcccoccc=O)c6cc%10C))O)))))cccccc6))O InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3 VQCXCCMCKDSXMQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID009256 CID_3530567 Euglobal Ia1 euglobal ia1 CID_3530567 O=Cc1c(O)c(C=O)c2c(c1O)C(CC(C)C)C1C(O2)(C)C=CC(C1)C(C)C O=CccO)cC=O))ccc6O))CCCC)C)))CCO6)C)C=CCC6)CC)C InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3 GCAXPYWXIWWHHT-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2OC3CCCCC3CC2C1 C1=CC2Oc3ccccc3CC2CC1 cC=O;cO;cOC;CC=CC IMPPAT3_PHYID009257 CID_73819907 Euglobal Ib euglobal ib CID_73819907 CHEBI:175084 O=Cc1c2OC3(CCC4(C3C4)C(C)C)CC(c2c(c(c1O)C=O)O)CC(C)C O=CccOCCCCC5C3))CC)C)))))CCc6ccc%10O))C=O)))O)))CCC)C InChI=1S/C23H30O5/c1-12(2)7-14-8-23(6-5-22(13(3)4)9-17(22)23)28-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h10-14,17,26-27H,5-9H2,1-4H3 DRQVGVASTZKOLP-UHFFFAOYSA-N C1CCC2CC3(CCC2C1)CCC1CC13 C1CCC2OC3(CCC2C1)CCC1CC13 c1ccc2c(c1)CCC1(CCC3CC31)O2 cC=O;cOC;cO IMPPAT3_PHYID009258 CID_10385496 Euglobal IIb euglobal iib|Euglobal IIb CID_10385496 CHEBI:175085 SCHEMBL95706 O=Cc1c2OC3(CCC(C=C3)C(C)C)CC(c2c(c(c1O)C=O)O)CC(C)C O=CccOCCCCC=C6))CC)C)))))CCc6ccc%10O))C=O)))O)))CCC)C InChI=1S/C23H30O5/c1-13(2)9-16-10-23(7-5-15(6-8-23)14(3)4)28-22-18(12-25)20(26)17(11-24)21(27)19(16)22/h5,7,11-16,26-27H,6,8-10H2,1-4H3 IGHWKBGONDMTMG-UHFFFAOYSA-N C1CCC2(CC1)CCC1CCCCC1C2 C1CCC2(CC1)CCC1CCCCC1O2 C1=CC2(CCC1)CCc1ccccc1O2 cC=O;cOC;CC=CC;cO IMPPAT3_PHYID009259 CID_11728770 euglobal IIC euglobal iic|Euglobal IIc CID_11728770 CHEMBL454050 CHEBI:175086 ZINC000015210063 SCHEMBL96141 O=Cc1c2O[C@]3(C)C=C[C@H](C[C@@H]3Cc2c(c(c1O)C(=O)CC(C)C)O)C(C)C O=CccO[C@]C)C=C[C@H]C[C@@H]6Cc%10ccc%14O))C=O)CCC)C)))))O))))))CC)C InChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6-7,11-15,26-27H,8-10H2,1-5H3/t14-,15-,23-/m1/s1 YGCRQAOHADEOEC-GGOJBBCOSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2OC3CCCCC3CC2C1 C1=CC2Oc3ccccc3CC2CC1 cC=O;cOC;CC=CC;cO;cC(C)=O IMPPAT3_PHYID009260 CID_15730294 (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde euglobal iii|Euglobal III CID_15730294 ZINC000238770318 O=Cc1c2O[C@@]3(C)CC[C@@H]4[C@H](C4(C)C)/C=C(/CC[C@@H]3[C@@H](c2c(c(c1O)C=O)O)CC(C)C)\C O=CccO[C@@]C)CC[C@@H][C@H]C3C)C))/C=C/CC[C@@H]%10[C@@H]c%14ccc%18O))C=O)))O)))CCC)C)))))))\C InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22+,28-/m0/s1 AGTXIGWLMDUUMQ-SJIUUTEUSA-N C1CCC2CC3CCC4CC4CCCCC3CC2C1 C1CCC2CC3CCCCC3OC2CCC2CC2C1 C1=CC2CC2CCC2Oc3ccccc3CC2CC1 cC=O;cOC;C/C(C)=C/C;cO IMPPAT3_PHYID009261 CHEMSPIDER_10278609 Euglobal ivb Euglobal IVb O=Cc1c2O[C@@]3(C)CC/C=C(\C)/CC[C@@H]4[C@H]([C@@H]3[C@H](c2c(c(c1O)C=O)O)CC(C)C)C4(C)C O=CccO[C@@]C)CC/C=C\C)/CC[C@@H][C@H][C@@H]%10[C@H]c%14ccc%18O))C=O)))O)))CCC)C)))))C3C)C InChI=1S/C28H38O5/c1-15(2)12-17-21-25(32)18(13-29)24(31)19(14-30)26(21)33-28(6)11-7-8-16(3)9-10-20-23(22(17)28)27(20,4)5/h8,13-15,17,20,22-23,31-32H,7,9-12H2,1-6H3/b16-8+/t17-,20+,22-,23+,28-/m0/s1 XJFLMCYKZVYATJ-VTQRZBSASA-N C1CCCC2CC2C2CC3CCCCC3CC2CC1 C1CCCC2OC3CCCCC3CC2C2CC2CC1 C1=CCCC2Oc3ccccc3CC2C2CC2CC1 cC=O;cOC;C/C=C(\C)C;cO IMPPAT3_PHYID009262 CID_5317276 Euglobal V euglobal v|Euglobal V CID_5317276 CHEBI:175632 O=Cc1c2OC34CCC(C(c2c(c(c1O)C=O)O)CC(C)C)(C4C1C(CCC3C)C1(C)C)C O=CccOCCCCCc8ccc%12O))C=O)))O)))CCC)C))))C5CCCCC%10C))))C3C)C)))))C InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3 BIAFCXUFUQOOMP-UHFFFAOYSA-N C1CCC2CC34CCCC5CC5C3C(CC4)CC2C1 C1CCC2OC34CCCC5CC5C3C(CC4)CC2C1 c1ccc2c(c1)CC1CCC3(CCCC4CC4C13)O2 cC=O;cOC;cO IMPPAT3_PHYID009263 CID_454457 Macrocarpal A macrocarpal a|Macrocarpal A|macrocarpal a CID_454457 CHEMBL396609 ZINC000028882413 SCHEMBL96208 MolPort-035-706-254 O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O)CC(C)C O=CccO)cccc6O))C=O)))O))[C@@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CC[C@@]7C)O)))))))))))CCC)C InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28-/m1/s1 IBLPTYJTKWQCDX-MOTAWSDJSA-N C1CCC(CC2CCC3CCCC4CC4C32)CC1 C1CCC(CC2CCC3CCCC4CC4C32)CC1 c1ccc(CC2CCC3CCCC4CC4C32)cc1 cC=O;cO;CO IMPPAT3_PHYID009264 CID_454458 Macrocarpal B macrocarpal b|Macrocarpal B|macrocarpal b CID_454458 CHEMBL396848 CHEBI:175704 ZINC000028882419 SCHEMBL96058 MolPort-035-706-251 O=Cc1c(O)c(c(c(c1O)C=O)O)[C@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O)CC(C)C O=CccO)cccc6O))C=O)))O))[C@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CC[C@@]7C)O)))))))))))CCC)C InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1 IBLPTYJTKWQCDX-NGLILROZSA-N C1CCC(CC2CCC3CCCC4CC4C32)CC1 C1CCC(CC2CCC3CCCC4CC4C32)CC1 c1ccc(CC2CCC3CCCC4CC4C32)cc1 cC=O;cO;CO IMPPAT3_PHYID009265 CID_454459 Macrocarpal C macrocarpal c|macrocarpal c CID_454459 CHEMBL466994 CHEBI:175636 ZINC000031998249 SCHEMBL136282 MolPort-039-052-414 O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C)CC(C)C O=CccO)cccc6O))C=O)))O))[C@@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C)))))))))))CCC)C InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1 IEWHEHWXBLPFER-HUCVFKCKSA-N CC1CCC2CC2C2C(CC3CCCCC3)CCC12 CC1CCC2CC2C2C(CC3CCCCC3)CCC12 C=C1CCC2CC2C2C(Cc3ccccc3)CCC12 cC=O;cO;C=C(C)C IMPPAT3_PHYID009266 CID_454461 Macrocarpal E macrocarpal e|Macrocarpal E|macrocarpal e CID_454461 CHEBI:175708 SCHEMBL96447 O=Cc1c(O)c(C(C2CCC(C3=CC(CCC23C)C(O)(C)C)C)CC(C)C)c(c(c1O)C=O)O O=CccO)cCCCCCC=CCCCC%106C))))CO)C)C)))))C)))))CCC)C))))ccc6O))C=O)))O InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 XJNGQIYBMXBCRU-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2CCCC3CCCCC32)CC1 C1=C2CCCC(Cc3ccccc3)C2CCC1 cC=O;cO;CC=C(C)C;CO IMPPAT3_PHYID009267 CID_131750947 Euglobal VII euglobal vii CID_131750947 CHEBI:175630 O=Cc1c2OC3C4C(C4(C)C)CC/C(=C\CCC3(Cc2c(c(c1O)C(=O)CC(C)C)O)C)/C O=CccOCCCC3C)C))CC/C=C\CCC%10Cc%14ccc%18O))C=O)CCC)C)))))O))))C)))))/C InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8- JIUCFHYHXVNZMU-PXNMLYILSA-N C1CCCC2CC2C2CC3CCCCC3CC2CC1 C1CCCC2CC3CCCCC3OC2C2CC2CC1 C1=CCCC2Cc3ccccc3OC2C2CC2CC1 cC=O;cOC;C/C=C(/C)C;cO;cC(C)=O IMPPAT3_PHYID009268 CID_154874 Tritriacontane-16,18-dione n-tritriacontan-16,18-dione CID_154874 CHEBI:9752 ZINC000008221080 4QUF6P7Y9C SCHEMBL1250561 CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCCCC InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 BYKYTXUAKJDVPV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009269 CAS_86588-87-6 3,3'-Di-o-galloyl-prodelphinidin 3,3'-di-o-galloyl-prodelphinidin Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))C[C@H][C@H]O6)cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O)))))))))))))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2/t31-,34-,40-,41-,42-/m1/s1 LXQFRGHXODSYNA-AEFLMXPHSA-N CC(CC1CC2CC(C3C4CCCCC4CC(C4CCCCC4)C3CC(C)C3CCCCC3)CCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CC(C3C4CCCCC4OC(C4CCCCC4)C3OC(O)C3CCCCC3)CCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2cc(C3c4ccccc4OC(c4ccccc4)C3OC(=O)c3ccccc3)ccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID009270 CID_69505 3,4,5-Trimethoxyphenol 3,4,5-trimethoxyphenol|phenol, 3,4,5-trimethoxy CID_69505 CHEMBL1319047 CHEBI:2760 ZINC000000405113 SCHEMBL210578 MolPort-002-462-093 COc1c(OC)cc(cc1OC)O COccOC))cccc6OC))))O InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 VTCDZPUMZAZMSB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID009271 CID_88563 2,4,6-Trimethoxyphenol 2,4,6-trimethoxyphenol|phenol, 2,4,6-trimethoxy CID_88563 CHEMBL225314 ZINC000002566113 4MJL0GD54W SCHEMBL1047550 MolPort-006-123-289 COc1cc(OC)c(c(c1)OC)O COcccOC))ccc6)OC)))O InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3 HSJYYLNJWGKZMD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID009272 CID_14106373 (2E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-2,7-dien-1-one c15h22o CID_14106373 C/C/1=C\CC(=C(C)C)C(=O)/C=C(/CCC1)\C C/C=C\CC=CC)C))C=O)/C=C/CCC\%10)))\C InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10H,5-7,9H2,1-4H3/b12-8+,13-10+ NOWZBRLFRHWZOY-SDCOAONHSA-N CC1CCCCCCCCC1C CC1CCCCCCCCC1O C=C1CC=CCCCC=CC1=O C/C=C(\C)C;CC(C)=C(C)C(=O)/C=C(\C)C IMPPAT3_PHYID009273 CID_107372 2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)- p-menth-4-en-3-one CID_107372 SCHEMBL6360973 CC1CC=C(C(=O)C1)C(C)C CCCC=CC=O)C6))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3 OAYBZGPDRAMDNF-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C IMPPAT3_PHYID009274 CID_7959 1,3-Dimethylbutyl acetate 4-methylpent-2-yl-acetate CID_7959 IP9ZB28RWN SCHEMBL766233 CC(CC(OC(=O)C)C)C CCCCOC=O)C)))C)))C InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3 CPIVYSAVIPTCCX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009275 CID_91885002 Eucalyptone eucalyptone CID_91885002 O=Cc1c(O)c(c(c(c1O)C=O)O)[C@H]([C@@]1(C)CCC(=O)C1[C@H]1[C@H](C1(C)C)CCC(=O)C)CC(C)C O=CccO)cccc6O))C=O)))O))[C@H][C@@]C)CCC=O)C5[C@H][C@H]C3C)C))CCC=O)C)))))))))))CCC)C InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23?,28-/m1/s1 KGPNGYABEKLGJP-VOUKFXJASA-N CC1CCC(CC2CCCCC2)C1C1CC1 OC1CCC(CC2CCCCC2)C1C1CC1 O=C1CCC(Cc2ccccc2)C1C1CC1 cC=O;cO;CC(=O)C;CC(C)=O IMPPAT3_PHYID009276 CID_12311001 1,5,5-Trimethylbicyclo[2.2.1]heptan-2-one fenchone, iso CID_12311001 SCHEMBL22693915 O=C1CC2CC1(C)CC2(C)C O=CCCCC5C)CC5C)C InChI=1S/C10H16O/c1-9(2)6-10(3)5-7(9)4-8(10)11/h7H,4-6H2,1-3H3 BGKHEYBJLXKPGX-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID009277 CID_454460 Macrocarpal D macrocarpal d|macrocarpal d CID_454460 CHEBI:175706 SCHEMBL96060 O=Cc1c(O)c(c(c(c1O)C=O)O)C(C1(C)CCC2C1=CC(CCC2C)C(O)(C)C)CC(C)C O=CccO)cccc6O))C=O)))O))CCC)CCCC5=CCCCC7C))))CO)C)C)))))))))CCC)C InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3 VUKIJLQDSQXHDI-UHFFFAOYSA-N C1CCC(CC2CCC3CCCCCC32)CC1 C1CCC(CC2CCC3CCCCCC32)CC1 C1=C2C(CCCC1)CCC2Cc1ccccc1 cC=O;cO;CC=C(C)C;CO IMPPAT3_PHYID009278 CID_10719242 Macrocarpal H macrocarpal h CID_10719242 CHEMBL518509 CHEBI:175710 ZINC000031494940 MolPort-035-706-258 O=Cc1c(O)c([C@H]([C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)CC(C)C)c(c(c1O)C=O)O O=CccO)c[C@H][C@@H]CCC=C)[C@H][C@@]6C)CC[C@H]C6)CO)C)C)))))))))))CCC)C))))ccc6O))C=O)))O InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1 OOAOETHJYYAVCC-GNLPDQNGSA-N CC1CCC(CC2CCCCC2)C2CCCCC12 CC1CCC(CC2CCCCC2)C2CCCCC12 C=C1CCC(Cc2ccccc2)C2CCCCC12 cC=O;cO;C=C(C)C;CO IMPPAT3_PHYID009279 CID_9983050 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy- macrocarpal i CID_9983050 CHEBI:168083 ZINC000031494946 MolPort-035-706-260 O=Cc1c(O)c([C@@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O O=CccO)c[C@@H][C@@H]CC[C@@][C@H][C@@]6C)CC[C@H]C6)CO)C)C)))))))C)O)))))CCC)C))))ccc6O))C=O)))O InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1 PXQFFMATXFLUPK-WFKARHRNSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2CCCC3CCCCC32)CC1 c1ccc(CC2CCCC3CCCCC32)cc1 cC=O;cO;CO IMPPAT3_PHYID009280 CID_11982167 Cinnamoyl cinnamoyl CID_11982167 SCHEMBL27745 O=[C]C=Cc1ccccc1 O=[C]C=Ccccccc6 InChI=1S/C9H7O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H AJSWOFGOXSEBNS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C[C]=O IMPPAT3_PHYID009281 CID_442482 (R)-(-)-alpha-Phellandrene (-) α-phellandrene|phellandrene, alpha (-) CID_442482 CHEMBL455041 CHEBI:301 ZINC000008234325 56UV8X65K0 SCHEMBL159519 CC1=CC[C@@H](C=C1)C(C)C CC=CC[C@@H]C=C6))CC)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 OGLDWXZKYODSOB-SNVBAGLBSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC=C1 IMPPAT3_PHYID009282 CID_86127859 4-Hydroxy-16,18-tritriacontanedione tritriacontane-16,18-dione, 4-hydroxy CID_86127859 CHEBI:172722 SCHEMBL8818096 CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(CCC)O CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCCCC)))O InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3 IUABXSHIXYIRMH-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID009283 CID_7459 p-Menthane p-menthane|p-Menthane CID_7459 CHEBI:25826 ZINC000001699441 CGW5GN8TXU SCHEMBL7979 MolPort-002-501-921 CC1CCC(CC1)C(C)C CCCCCCC6))CC)C InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3 CFJYNSNXFXLKNS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID009284 CID_5365624 trans,trans-2,8-Decadiene 2,8-decadiene|trans,trans-2,8-decadiene CID_5365624 ZINC000002563439 SCHEMBL5613142 C/C=C/CCCC/C=C/C C/C=C/CCCC/C=C/C InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+ ZIWONNNFUQQNAZ-GGWOSOGESA-N C/C=C/C IMPPAT3_PHYID009285 CID_10910959 3-(4,8-Dimethyl-2,4,6-nonatrienyl)furan c15h20o CID_10910959 ZINC000015120244 C/C(=C\C=C\C(C)C)/C=C/Cc1cocc1 C/C=C\C=C\CC)C)))))/C=C/Cccocc5 InChI=1S/C15H20O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h4-8,10-13H,9H2,1-3H3/b6-4+,8-5+,14-7+ ROCIWIQPHIBTOC-JHSNUBCISA-N C1CCCC1 C1CCOC1 c1ccoc1 C/C=C/C=C(C)/C=C/C;coc IMPPAT3_PHYID009286 CID_595131 5,6-Decadien-3-yne, 5,7-diethyl- 5,6-decadien-3-yne,l 5,7-diethy CID_595131 CCC#CC(=C=C(CCC)CC)CC CCC#CC=C=CCCC)))CC))))CC InChI=1S/C14H22/c1-5-9-11-14(8-4)12-13(7-3)10-6-2/h5-8,10H2,1-4H3 HFTHVMPRQHDBBN-UHFFFAOYSA-N CC#CC(C)=C=C(C)C IMPPAT3_PHYID009287 CID_91710482 Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, formate, (1R,5S,6S)-rel- cis-chrysanthenyl formate CID_91710482 O=COC1C2CC=C(C1C2(C)C)C O=COCCCC=CC6C6C)C)))C InChI=1S/C11H16O2/c1-7-4-5-8-10(13-6-12)9(7)11(8,2)3/h4,6,8-10H,5H2,1-3H3 UUPONGFJZWADRE-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC=O;CC=C(C)C IMPPAT3_PHYID009288 CID_11043217 2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde grandinol|Grandinol CID_11043217 CHEMBL225347 O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O O=CccO)cC=O)CCC)C))))ccc6O))C))O InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3 NGJANBBWZSMYRM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO;cC(C)=O IMPPAT3_PHYID009289 CID_15172373 Resinoside A resinoside a|Resinoside A CID_15172373 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C2=CCC(CC2)C(O)(C)C)[C@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)C=CCCCC6))CO)C)C)))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16?,21-,23-,25+,26-,30+/m1/s1 XJYKKSWBSUUWAV-MJFDLWPTSA-N CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1=CCCCC1 cO;CO;coc;c=O;cO[C@@H](C)OC;CC=C(C(=O)OC)C IMPPAT3_PHYID009290 CID_101618995 Resinoside B resinoside b|Resinoside B CID_101618995 Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C2=CCC(CC2)C(O)(C)C)[C@@H]([C@@H]([C@H]1O)O)O)O Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)C=CCCCC6))CO)C)C)))))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16?,21-,23+,25+,26-,30+/m1/s1 XJYKKSWBSUUWAV-VDARRVNQSA-N CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1=CCCCC1 cO;CO;coc;c=O;cO[C@@H](C)OC;CC=C(C(=O)OC)C IMPPAT3_PHYID009291 CID_44558995 (1'S,2R,4R,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde robustadial a|Robustadial A CID_44558995 CHEMBL509920 ZINC000040379867 O=Cc1c2O[C@]3(CC[C@@H]4C[C@H]3C4(C)C)C[C@H](c2c(c(c1O)C=O)O)CC(C)C O=CccO[C@]CC[C@@H]C[C@H]6C4C)C)))))))C[C@H]c6ccc%10O))C=O)))O)))CCC)C InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23-/m1/s1 SULUCYRQUAHFJK-NNKAPNPISA-N C1CCC2CC3(CCC4CC3C4)CCC2C1 C1CCC2OC3(CCC4CC3C4)CCC2C1 c1ccc2c(c1)CCC1(CCC3CC1C3)O2 cC=O;cOC;cO IMPPAT3_PHYID009292 CID_90476980 (1'R,2R,4S,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde robustadial b|Robustadial B CID_90476980 O=Cc1c2O[C@]3(CC[C@@H]4C[C@@H]3C4(C)C)C[C@@H](c2c(c(c1O)C=O)O)CC(C)C O=CccO[C@]CC[C@@H]C[C@@H]6C4C)C)))))))C[C@@H]c6ccc%10O))C=O)))O)))CCC)C InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14+,17+,23+/m0/s1 SULUCYRQUAHFJK-VPZPEWNTSA-N C1CCC2CC3(CCC4CC3C4)CCC2C1 C1CCC2OC3(CCC4CC3C4)CCC2C1 c1ccc2c(c1)CCC1(CCC3CC1C3)O2 cC=O;cOC;cO IMPPAT3_PHYID009293 CID_5320990 1-(2,4-Dihydroxy-6-methoxyphenyl)-2-methylpropan-1-one robustaol b CID_5320990 CHEMBL444423 COc1cc(O)cc(c1C(=O)C(C)C)O COcccO)ccc6C=O)CC)C))))O InChI=1S/C11H14O4/c1-6(2)11(14)10-8(13)4-7(12)5-9(10)15-3/h4-6,12-13H,1-3H3 BONNBLZTHDEOEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID009294 CID_10407822 euglobal T1 euglobal t1 CID_10407822 CHEMBL465249 ZINC000015210145 SCHEMBL95703 O=Cc1c(O)c2C[C@H]3C[C@@H](C=C[C@]3(Oc2c(c1O)C(=O)CC(C)C)C)C(C)C O=CccO)cC[C@H]C[C@@H]C=C[C@]6Oc%10cc%14O))C=O)CCC)C)))))))C))))CC)C InChI=1S/C23H30O5/c1-12(2)8-18(25)19-21(27)17(11-24)20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)19/h6-7,11-15,26-27H,8-10H2,1-5H3/t14-,15-,23-/m1/s1 JXMFDZNLCLUMOF-GGOJBBCOSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2OC3CCCCC3CC2C1 C1=CC2Oc3ccccc3CC2CC1 cC=O;cO;CC=CC;cOC;cC(C)=O IMPPAT3_PHYID009295 CID_10291003 Euchrenone-a7 euchrenone a7|Euchrenone a7 CID_10291003 CHEMBL4245610 CHEBI:85169 CC(=CCc1c(O)ccc2c1OC(CC2=O)c1ccc(cc1O)O)C CC=CCccO)cccc6OCCC6=O)))cccccc6O)))O)))))))))))))))C InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3 JJOUBYOHNYJCOU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID009296 CID_14704601 Euchrenone a8 euchrenone a8|Euchrenone a8 CID_14704601 COc1cc(O)c(cc1CC=C(C)C)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O COcccO)ccc6CC=CC)C))))))CCC=O)ccO6)cCC=CC)C))))ccc6))O InChI=1S/C26H30O5/c1-15(2)6-8-17-12-20(23(29)13-24(17)30-5)25-14-22(28)19-10-11-21(27)18(26(19)31-25)9-7-16(3)4/h6-7,10-13,25,27,29H,8-9,14H2,1-5H3 BDNVEGLVZLTFLX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;CC=C(C)C;cC(=O)C IMPPAT3_PHYID009297 CID_14704583 Euchrenone a9 euchrenone a9|Euchrenone a9 CID_14704583 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)CC(O2)c1ccc(cc1O)O)C CC=CCccOCC)C)C=Cc6ccc%10O))C=O)CCO6)cccccc6O)))O)))))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-16-22(29)21-19(28)12-20(15-8-6-14(26)11-18(15)27)30-24(21)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3 WUVGXZKCQBMDDK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 CC=C(C)C;cOC;cC=CC;cO;cC(=O)C IMPPAT3_PHYID009298 CID_402594 Euchrenone b10 euchrenone b10 CID_402594 CHEMBL565072 CC(=CCc1c2OC(Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C(O)(C)C)C CC=CCccOCCc5ccc9O))c=O)cco6))cccccc6))O)))))))))))CO)C)C))))))))C InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)20-22(28)18(14-6-8-15(26)9-7-14)12-30-24(20)17-11-19(25(3,4)29)31-23(16)17/h5-9,12,19,26-27,29H,10-11H2,1-4H3 KQLMUJOKBRYEHR-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC3 CC=C(C)C;cOC;cO;c=O;coc;CO IMPPAT3_PHYID009299 CID_14704590 Euchrenone b6 euchrenone b6|Euchrenone b6 CID_14704590 ZINC000014692086 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2CCC(O)(C)C)OC(C=C1)(C)C Occcccc6))ccoccc6=O))cO)ccc6CCCO)C)C)))))OCC=C6))C)C InChI=1S/C25H26O6/c1-24(2,29)11-9-17-22-16(10-12-25(3,4)31-22)20(27)19-21(28)18(13-30-23(17)19)14-5-7-15(26)8-6-14/h5-8,10,12-13,26-27,29H,9,11H2,1-4H3 JIXABEPUKFUVOD-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cO;coc;c=O;CO;cOC;cC=CC IMPPAT3_PHYID009300 CID_14704592 Euchrenone b7 euchrenone b7|Euchrenone b7 CID_14704592 ZINC000014618655 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CCC(O)(C)C Occcccc6))ccoccc6=O))cO)ccc6C=CCO6)C)C))))))CCCO)C)C InChI=1S/C25H26O6/c1-24(2,29)11-9-16-20(27)19-21(28)18(14-5-7-15(26)8-6-14)13-30-23(19)17-10-12-25(3,4)31-22(16)17/h5-8,10,12-13,26-27,29H,9,11H2,1-4H3 BPXHIAACGCIWGL-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 cO;coc;c=O;cC=CC;cOC;CO IMPPAT3_PHYID009301 CID_14704591 Euchrenone b8 euchrenone b8|Euchrenone b8 CID_14704591 CC(=C)C(Cc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)O CC=C)CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6))O))))))))))O))))))))))O InChI=1S/C25H24O6/c1-13(2)19(27)11-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)14-5-7-15(26)8-6-14/h5-10,12,19,26-28H,1,11H2,2-4H3 KWRHIVVLDZCPHZ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 C=C(C)C;cOC;cC=CC;coc;c=O;cO;CO IMPPAT3_PHYID009302 CID_14704593 Euchrenone b9 euchrenone b9|Euchrenone b9 CID_14704593 CC(=C)C(Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O CC=C)CCccOCC)C)C=Cc6ccc%10O))c=O)cco6))cccccc6))O)))))))))))))))))O InChI=1S/C25H24O6/c1-13(2)19(27)11-17-21(28)20-22(29)18(14-5-7-15(26)8-6-14)12-30-24(20)16-9-10-25(3,4)31-23(16)17/h5-10,12,19,26-28H,1,11H2,2-4H3 KOYTWDRAYNCQMX-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 C=C(C)C;cOC;cC=CC;cO;c=O;coc;CO IMPPAT3_PHYID009303 CID_11596309 Glabrol glabrol|Glabrol CID_11596309 CHEMBL462721 ZINC000005854698 E4XEY076JN SCHEMBL15602627 MolPort-046-156-414 CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cCC=CC)C))))ccc6))O)))))))))))))C InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1 CUFAXDWQDQQKFF-DEOSSOPVSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID009304 CID_127234 Kushenol E kushenol e|Kushenol E CID_127234 CHEMBL4579018 ZINC000005158921 SCHEMBL17626616 MolPort-039-338-719 CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C CC=CCccO[C@@H]CC=O)c6ccc%10O))CC=CC)C)))))O)))))cccccc6O)))O)))))))))))C InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m0/s1 ZTEYEFPSJPSRRA-NRFANRHFSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cOC;cC(=O)C;cO IMPPAT3_PHYID009305 CID_14704594 Sophoracarpan B sophoracarpan b|Sophoracarpan B CID_14704594 COC1Oc2cc(O)ccc2C2C1c1cc3OCOc3cc1O2 COCOcccO)ccc6CC%10cccOCOc5cc9O%12 InChI=1S/C17H14O6/c1-19-17-15-10-5-13-14(21-7-20-13)6-12(10)22-16(15)9-3-2-8(18)4-11(9)23-17/h2-6,15-18H,7H2,1H3 BARRXUGKUYTIQH-UHFFFAOYSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC(OC)C;cO;c1cOCO1;cOC IMPPAT3_PHYID009306 CID_91466 Matrine matrine|Matrine CID_91466 CHEMBL204860 CHEBI:6700 ZINC000002083329 N390W430AC SCHEMBL177907 MolPort-002-517-366 O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 O=CCCC[C@H]N6C[C@@H]CCCN[C@@H]6[C@@H]%10CCC6 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 ZSBXGIUJOOQZMP-JLNYLFASSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1CCCC2C3CCCN4CCCC(CN12)C34 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID009307 CID_12442899 Sophoranol sophoranol CID_12442899 CHEMBL3590537 CHEBI:80905 SCHEMBL564487 MolPort-039-338-505 O=C1CCC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3 O=CCCC[C@H]N6C[C@]O)CCCN[C@@H]6[C@@H]%10CCC6 InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1 VQYBAEAOOJBSTR-QHSBEEBCSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1CCCC2C3CCCN4CCCC(CN12)C34 CC(=O)N(C)C;CO;CN(C)C IMPPAT3_PHYID009308 CID_114850 Oxymatrine matrine n-oxide|oxymatrine|Matrine N-oxide|Oxymatrine CID_114850 CHEMBL458337 CHEBI:2672 ZINC000003881804 SCHEMBL13394285 MolPort-016-633-335 O=C1CCC[C@H]2N1C[C@@H]1CCC[N+]3([C@@H]1[C@@H]2CCC3)[O-] O=CCCC[C@H]N6C[C@@H]CCC[N+][C@@H]6[C@@H]%10CCC6)))))[O-] InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 XVPBINOPNYFXID-LHDUFFHYSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1CCCC2C3CCC[NH+]4CCCC(CN12)C34 CC(=O)N(C)C;C[N+]([O-])(C)C IMPPAT3_PHYID009309 CID_442938 3,4,5,6-Tetradehydrospartein-2-one anagyrine CID_442938 CHEMBL2373362 ZINC000000967644 O=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2 O=cccccn6C[C@H]C[C@H]6CN[C@@H]6CCCC6 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1 FQEQMASDZFXSJI-YNEHKIRRSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=c1cccc2n1CC1CC2CN2CCCCC12 c=O;CN(C)C;cn(c)C IMPPAT3_PHYID009310 CID_10235 Cytisine cystisine|cytisine|Cystisine|Cytisine|sophorine CID_10235 CHEMBL497939 CHEBI:4055 ZINC000001599730 53S5U404NU SCHEMBL161398 MolPort-000-880-972 O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 O=cccccn6C[C@@H]CNC[C@H]8C6 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 ANJTVLIZGCUXLD-DTWKUNHWSA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=c1cccc2n1CC1CNCC2C1 c=O;CNC;cn(c)C IMPPAT3_PHYID009311 CID_91750195 Oxidoselina-1,3,7(11)-trien-8-one oxidoselina-1,3,7(11)-trien-8-one|oxidoselina-1,3,7(11 )-trien-8-one CID_91750195 CC1=CC=C[C@]2(C1CC1(OC1(C)C)C(=O)C2)C CC=CC=C[C@]C6CCOC3C)C)))C=O)C6)))))C InChI=1S/C15H20O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h5-7,11H,8-9H2,1-4H3/t11?,14-,15?/m1/s1 LGXDZGLEPFLCIY-XGTXGMFGSA-N CC1CC2CCCCC2CC12CC2 OC1CC2CCCCC2CC12CO2 O=C1CC2C=CC=CC2CC12CO2 CC1=CC=CCC1;CC(=O)C1(C)OC1(C)C IMPPAT3_PHYID009312 CID_91746501 Selina-1,3,7(11)-trien-8-one selina-1,3,7(11)-trien-8-one CID_91746501 CC1=CC=C[C@]2(C1CC(=C(C)C)C(=O)C2)C CC=CC=C[C@]C6CC=CC)C))C=O)C6)))))C InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3/t13?,15-/m1/s1 DVGWOFUZNUYQPS-AWKYBWMHSA-N CC1CC2CCCCC2CC1C CC1CC2CCCCC2CC1O C=C1CC2C=CC=CC2CC1=O CC1=CC=CCC1;CC(=O)C(=C(C)C)C IMPPAT3_PHYID009313 CID_10955018 beta-Elemenone beta-elemenone|trans-β-elemenone|beta-Elemenone CID_10955018 CHEBI:169732 ZINC000015150219 C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1C(=C)C C=C[C@]C)CC=O)C=CC)C))C[C@H]6C=C)C InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1 ABLPGPHZENVRRH-DZGCQCFKSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O C=CC;CC(=O)C(=C(C)C)C;C=C(C)C IMPPAT3_PHYID009314 CID_3080635 Atractylon atractylone CID_3080635 CHEMBL486189 CHEBI:80796 ZINC000033833583 SCHEMBL19082783 MolPort-027-947-862 C=C1CCC[C@]2([C@H]1Cc1c(C2)occ1C)C C=CCCC[C@][C@H]6CccC6)occ5C))))))))C InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 TYPSVDGIQAOBAD-DZGCQCFKSA-N CC1CCCC2CC3CCCC3CC12 CC1CCCC2CC3OCCC3CC12 C=C1CCCC2Cc3occc3CC12 C=C(C)C;coc IMPPAT3_PHYID009315 CID_91752258 Selina-1,3,5(11)-trien-8-one selina-1,3,5(11)-trien-8-one CID_91752258 CC([C@H]1C=C2C(=CC=C[C@@]2(CC1=O)C)C)C CC[C@H]C=CC=CC=C[C@@]6CC%10=O)))C)))))C)))))C InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-8,10,12H,9H2,1-4H3/t12-,15-/m1/s1 ZJWXBZANERDOCV-IUODEOHRSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1CC=C2C=CC=CC2C1 CC1=CC=CCC1=CC;CC(=O)C IMPPAT3_PHYID009316 CID_91752257 4-Acetoxy-germacra-1,8(11)dien-9-one 4-acetoxy-germacra-1,8(11)-dien-9-one CID_91752257 CC(=O)OC1C/C=C(\C)/CC(=O)C(=C(C)C)CCC1C CC=O)OCC/C=C\C)/CC=O)C=CC)C))CCC%10C InChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)17(20-14(5)18)9-6-12(3)10-16(15)19/h6,13,17H,7-10H2,1-5H3/b12-6+ JCXJNMDQQLRIGL-WUXMJOGZSA-N CC1CCCCCCCCC1C CC1CCCCCCCCC1O C=C1CCCCCC=CCC1=O COC(C)=O;C/C=C(\C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID009317 CID_5317571 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)- (e,e)-germacrone CID_5317571 CHEMBL3309453 ZINC000100152349 SCHEMBL16058370 MolPort-039-052-323 C/C/1=C/CC(=C(C)C)C(=O)C/C(=C\CC1)/C C/C=C/CC=CC)C))C=O)C/C=C\CC\%10)))/C InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8-,13-7- CAULGCQHVOVVRN-SVGXSMIJSA-N CC1CCCCCCCCC1C CC1CCCCCCCCC1O C=C1CC=CCCC=CCC1=O C/C=C(/C)C;CC(=O)C(=C(C)C)C IMPPAT3_PHYID009318 CID_158975 2,7-Phenanthrenediol, 3,4-dimethoxy- nudol|Nudol|nudol(2,7-dihydroxy-3,4-dimethoxyphenanthrene CID_158975 CHEMBL253983 SCHEMBL3971615 MolPort-047-585-506 COc1c(O)cc2c(c1OC)c1ccc(cc1cc2)O COccO)cccc6OC)))cccccc6cc%10))))O InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3 JZIYNZGPIKGKQC-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID009319 CID_158976 1,5-Dimethoxyphenanthrene-2,7-diol 1,5-dimethoxyphenanthrene-2,7-diol CID_158976 COc1cc(O)cc2c1c1ccc(c(c1cc2)OC)O COcccO)ccc6cccccc6cc%10)))OC)))O InChI=1S/C16H14O4/c1-19-14-8-10(17)7-9-3-4-12-11(15(9)14)5-6-13(18)16(12)20-2/h3-8,17-18H,1-2H3 FEKWNIUACHRZJW-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID009320 CID_11779542 2,6-Phenanthrenediol, 1,5,7-trimethoxy- 1,5,7-trimethoxy-phenanthrene-2,6-diol|1,5,7-trimethoxyphenanthrene-2,6-diol CID_11779542 CHEMBL469491 SCHEMBL5804721 COc1cc2ccc3c(c2c(c1O)OC)ccc(c3OC)O COcccccccc6cc%10O))OC))))cccc6OC)))O InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3 LLRLPRUFUGWYOL-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID009321 CID_14104268 2,5-Dimethoxy-9,10-dihydrophenanthrene-1,7-diol 9,10-dihdyro-2,5-dimethoxyphenanthrene-1,7-diol|9,10-dihydro-2,5-dimethoxyphenanthrene-1,7-diol CID_14104268 CHEMBL2418386 ZINC000014650828 SCHEMBL12465709 COc1cc(O)cc2c1-c1ccc(c(c1CC2)O)OC COcccO)ccc6-cccccc6CC%10)))O))OC InChI=1S/C16H16O4/c1-19-13-6-5-11-12(16(13)18)4-3-9-7-10(17)8-14(20-2)15(9)11/h5-8,17-18H,3-4H2,1-2H3 YSSFIGREEVEYNI-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID009322 CID_3084367 Isobauerenol isobauerenol|Isobauerenol CID_3084367 ZINC000135720300 0NF8Y3FK9J C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CCC3=C([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CCC=C[C@]6CC%10))C))CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h19-20,23-25,31H,9-18H2,1-8H3/t19-,20+,23+,24+,25-,27-,28-,29-,30+/m1/s1 FOAKGLWNANRWRP-BYFNOGOSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CC(=C(C)C)C;CO IMPPAT3_PHYID009323 CID_478835 (1aS,4S,4aS,8aS)-4-(furan-3-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one calodendrolide CID_478835 CHEMBL256319 O=C1O[C@@H](c2cocc2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C O=CO[C@@H]ccocc5)))))[C@][C@][C@@H]6O3))C=CCC6)))C)))C InChI=1S/C15H16O4/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)18-13(16)12-15(9,14)19-12/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12+,14-,15+/m0/s1 RCGHAGIMQPCIRT-MYZSUADSSA-N CC1CC(C2CCCC2)C2CCCCC23CC13 OC1OC(C2CCOC2)C2CCCCC23OC13 O=C1OC(c2ccoc2)C2CCC=CC23OC13 CC=C(C)[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009324 CID_5321283 (1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione limonexic acid|Limonexic acid CID_5321283 MolPort-035-706-409 O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(=O)OC1O)C)C)(C)C O=COC[C@][C@H]C6)OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7C=CC=O)OC5O))))))))))))C)))))C)))))C)C InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20?,23-,24-,25+,26+/m0/s1 RTPPVNISJHFPFX-PEVOZZQFSA-N CC1CCC(C2CC(C)C3CC34C2CCC2C4C(C)CC3CCC4CC(C)CCC432)C1 OC1CC(C2OC(O)C3OC34C2CCC2C4C(O)CC3COC4CC(O)OCC342)CO1 O=C1C=C(C2OC(=O)C3OC34C2CCC2C4C(=O)CC3COC4CC(=O)OCC342)CO1 COC(=O)C;COC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;CC1=CC(=O)OC1O IMPPAT3_PHYID009325 CHEMSPIDER_4476566 Graucin A Graucin A O=C1OCC23C(C1)OC([C@H]2C(=O)[C@@H]([C@@]1(C3CC(O)C2([C@]31O[C@@H]3C(=O)OC2c1ccoc1)C)C)O)(C)C O=COCCCC6)OC[C@H]5C=O)[C@@H][C@@]C9CCO)C[C@@]6O[C@@H]3C=O)OC7cccoc5)))))))))))C)))))C))O))))C)C InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1 WJANVVGCUPXSCW-OYKVYJKRSA-N CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1 O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1 COC(=O)C;CO;COC;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009326 CID_44575802 (1R,2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione limonin diosphenol|Limonin diosphenol CID_44575802 CHEMBL521514 ZINC000040420643 O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@@H]2c1cocc1)C)C)(C)C O=COC[C@][C@H]C6)OCC5=CO)C=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@@H]7ccocc5)))))))))))C)))))C)))))C)C InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19+,20+,23-,24-,25-,26+/m0/s1 SNGHLUWTFLYPMT-SFHGJMHFSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 O=C1CC2OCC3=CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;CC(=C(O)C(=O)C)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009327 CID_10447696 1-Hydroxyrutaecarpine 1-hydroxyrutaecarpine CID_10447696 ZINC000014689108 MolPort-035-705-648 Oc1cccc2c1nc1-c3[nH]c4c(c3CCn1c2=O)cccc4 Occcccc6nc-c[nH]ccc5CCn9c%13=O))))))cccc6 InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2 IBBYAIMGJMOBLQ-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 cO;cnc;c[nH]c;cn(c)C;c=O IMPPAT3_PHYID009328 CID_13996851 19-(2-hydroxy-5-oxo-2H-furan-4-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione isolimonexic acid CID_13996851 O=C1OCC23C(C1)OC(C2CC(=O)C1(C3CCC2(C31OC3C(=O)OC2C1=CC(OC1=O)O)C)C)(C)C O=COCCCC6)OCC5CC=O)CC9CCCC6OC3C=O)OC7C=CCOC5=O)))O))))))))))C)))))C)))))C)C InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3 DNNFETMOXYZICP-UHFFFAOYSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4C)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6O)OC(O)C6OC564)C32CO1 O=C1CC2OCC3CC(=O)C4C(CCC5C(C6=CCOC6=O)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;CC(=O)C;CC12CCOC(=O)C1O2;CC1=CC(O)OC1=O IMPPAT3_PHYID009329 CID_14240963 12alpha-Hydroxyevodol 12alpha-hydroxyevodol|12α-hydroxyevodol CID_14240963 ZINC000095912055 MolPort-035-706-414 O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C O=COC[C@][C@H]C6)OCC5=CO)C=O)[C@@][C@@H]9C[C@H]O)[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1 GVZAWWJSPGIYFX-MLAPLXGTSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 O=C1CC2OCC3=CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;CC(=C(O)C(=O)C)C;CO;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009330 CID_442088 Evodiamine evodiamine|evodiamine|Evodiamine|Evodiamine,(+)-|(+)-evodiamine CID_442088 CHEMBL463165 CHEBI:4948 ZINC000000898159 C01825BVNL SCHEMBL682158 MolPort-005-910-652 O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C O=Ccccccc6N[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))C InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 TXDUTHBFYKGSAH-SFHVURJKSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12 c[C@H]1N(C)ccC(=O)N1C;c[nH]c IMPPAT3_PHYID009331 CID_185481 Evodol evodol|Evodol|glaucinc CID_185481 ZINC000031155872 MolPort-035-706-410 O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C O=COC[C@][C@H]C6)OCC5=CO)C=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1 SNGHLUWTFLYPMT-JPRNBFAHSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 O=C1CC2OCC3=CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 COC(=O)C;COC;CC(=C(O)C(=O)C)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009332 CID_65752 Rutaecarpine Rutaccarpine|rhetine|rutaecarpine|Rhetine|Rutaecarpine CID_65752 CHEMBL85139 CHEBI:8922 ZINC000000898237 8XZV289PRY SCHEMBL288507 MolPort-003-959-449 O=c1c2ccccc2nc2-c3c(CCn12)c1c([nH]3)cccc1 O=ccccccc6nc-ccCCn%146)))cc[nH]5)cccc6 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 ACVGWSKVRYFWRP-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 c=O;cnc;cn(c)C;c[nH]c IMPPAT3_PHYID009333 CID_3085181 Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl- arnottianamide CID_3085181 ZINC000004716569 O=CN(c1c(ccc2c1cc1OCOc1c2)c1ccc(c(c1O)OC)OC)C O=CNcccccc6ccOCOc5c9)))))))))))cccccc6O))OC)))OC))))))))C InChI=1S/C21H19NO6/c1-22(10-23)19-13(14-6-7-16(25-2)21(26-3)20(14)24)5-4-12-8-17-18(9-15(12)19)28-11-27-17/h4-10,24H,11H2,1-3H3 WWWKIQOQQGESSQ-UHFFFAOYSA-N C1CCC(C2CCC3CC4CCCC4CC3C2)CC1 C1CCC(C2CCC3CC4OCOC4CC3C2)CC1 c1ccc(-c2ccc3cc4c(cc3c2)OCO4)cc1 cN(C)C=O;c1cOCO1;cO;cOC IMPPAT3_PHYID009334 CID_179640 Decarine decarine CID_179640 CHEMBL458702 CHEBI:65727 ZINC000005998671 SCHEMBL3855119 MolPort-035-705-713 COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 COccO)cccc6cncc6cccc6ccOCOc5c9 InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3 GJJFWGQGJJGJEO-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)cnc1c3cc4c(cc3ccc21)OCO4 cOC;cO;cnc;c1cOCO1 IMPPAT3_PHYID009335 CID_14021705 Glaucin B glaucin b CID_14021705 ZINC000096023662 MolPort-039-052-486 CC(=O)O[C@H]1[C@@H]2C(C)(C)O[C@@H]3[C@]2(COC(=O)C3)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1cocc1 CC=O)O[C@H][C@@H]CC)C)O[C@@H][C@]5COC=O)C6))))[C@@H][C@]C9=O))C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))ccocc5 InChI=1S/C28H32O10/c1-13(29)35-18-19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)21(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,5)20(18)31/h7,9,11,15-16,18-19,21-22H,6,8,10,12H2,1-5H3/t15-,16-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1 IHOHGVDNDQTZGL-MDOWBRFOSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 CC(=O)OC;coc;COC;COC(=O)C;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2 IMPPAT3_PHYID009336 CID_489941 Moronic acid moronic acid|Moronic acid CID_489941 CHEMBL472646 CHEBI:30815 ZINC000008829452 SCHEMBL324972 MolPort-028-754-125 OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C OC=O)[C@@]CC[C@@][C@@H]C6=CCCC%10))C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1 UMYJVVZWBKIXQQ-QALSDZMNSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCC=C5C4CCC23)C1 CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID009337 CID_13918136 Euonine euonine CID_13918136 CHEMBL498972 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CCCC=O)O%19))C))))))))))))))))C)O InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1 QIHHQEWWGMEJTH-UXDJDSGMSA-N CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1 OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1 O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1 COC(C)=O;CC(=O)OC;COC;cC(=O)OC;cnc;CO IMPPAT3_PHYID009338 CID_477607 Euonymine euonymine CID_477607 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H]C[C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36?,37+,38-/m0/s1 PBFGAFDJVQAMRS-KCYQGYFWSA-N CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1 OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1 O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1 COC(C)=O;CC(=O)OC;COC;cC(=O)OC;COC(=O)C;cnc;CO IMPPAT3_PHYID009339 CID_9548845 [(1S,3R,15S,18S,19R,20R,21S,22S,24S,25R,26S)-19,20,22,25-tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate evonimine CID_9548845 CHEBI:35947 ZINC000257371411 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@@H]C=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CC[C@@H]C=O)O%19))C))))))))))))))))C)O InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1 QFMYKKJPSVFBKJ-BGOPWFHYSA-N CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 COC(C)=O;CC(=O)OC;COC;CC(=O)C;cC(=O)OC;cnc;COC(=O)C;CO IMPPAT3_PHYID009340 CID_44583776 [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate evonine CID_44583776 CHEMBL449845 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H]C=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccCCC=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15?,16?,23-,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1 IMIAGCONYJPMDY-RYQZUCOZSA-N CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 COC(C)=O;CC(=O)OC;COC;CC(=O)C;cC(=O)OC;cnc;CO IMPPAT3_PHYID009341 CID_60208830 Evorine evorine|evorine CID_60208830 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4O)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H]C=O)[C@H]%11OC=O)C)))))[C@H]5O)))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C34H41NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21+,24-,25+,26+,27-,28-,31-,32-,33+,34-/m0/s1 GARAEILXWIXANX-PWAFXCAHSA-N CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 COC(C)=O;CC(=O)OC;COC;CC(=O)C;CO;cC(=O)OC;COC(=O)C;cnc IMPPAT3_PHYID009342 CID_188707 Garhwalin garhwalin CID_188707 COc1cc2occc2c2c1c(=O)c(co2)c1ccc2c(c1)OCO2 COcccoccc5cc9c=O)cco6))cccccc6)OCO5 InChI=1S/C19H12O6/c1-21-16-7-14-11(4-5-22-14)19-17(16)18(20)12(8-23-19)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3 HEOAJOAZVYRLMA-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2C3CCCC3CCC12 OC1C(C2CCC3OCOC3C2)COC2C3CCOC3CCC12 O=c1c(-c2ccc3c(c2)OCO3)coc2c1ccc1occc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID009343 CID_73147 22-Hydroxytingenone tingenin b CID_73147 CHEMBL402975 ZINC000005823171 SCHEMBL20957640 C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C C[C@@H]C[C@@H][C@@][C@@H]C6=O))O))C)CC[C@][C@@]6C)CC[C@@]C6=CC=CC6=CC=O)C=C6C))O)))))))))C)))))C InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1 QIRUFAFQGKOTKA-ZRWKYKNNSA-N CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CC(O)CCC4CCC23)C1 O=C1C=CC2=CC=C3C(CCC4C3CCC3CC(=O)CCC34)C2=C1 CC(=O)C;CO;CC1=C(O)C(=O)C=C2CC(=CC=C21)C IMPPAT3_PHYID009344 CID_5281461 Eupatoriopicrin eupatoriopicrin|Eupatoriopicrin CID_5281461 CHEMBL490011 CHEBI:4937 SCHEMBL18825660 OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)\CO OC/C=C/C=O)O[C@@H]C/C=C/CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/C)))))/C))))))\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1 VWJYWGYJIDQUEG-DKDOXNMLSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C=C(\C)C(=O)OC;C/C=C(\C)C;C/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID009345 CID_119039 Euparin euparin|Euparin CID_119039 CHEMBL503938 CHEBI:67437 ZINC000003197734 46YA021ENM SCHEMBL1675976 CC(=C)c1cc2c(o1)cc(c(c2)C(=O)C)O CC=C)cccco5)cccc6)C=O)C)))O InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 OPUFDNZTKHPZHM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 cC(=C)C;coc;cC(C)=O;cO IMPPAT3_PHYID009346 CID_13857176 10-Acetoxyneryl acetate 10-acetoxyneryl acetate CID_13857176 SCHEMBL11068026 CC(=O)OC/C(=C/COC(=O)C)/CCC=C(C)C CC=O)OC/C=C/COC=O)C)))))/CCC=CC)C InChI=1S/C14H22O4/c1-11(2)6-5-7-14(10-18-13(4)16)8-9-17-12(3)15/h6,8H,5,7,9-10H2,1-4H3/b14-8+ BGMGTQUWFVQNBG-RIYZIHGNSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009347 CID_21586630 (1R,4Z,7R,8R,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-dione bulgarsenine CID_21586630 ZINC000169641130 MolPort-044-754-045 O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2 O=C/C=C/C)\C[C@@H]C)[C@@]C)O)C=O)OC[C@@H][C@@H][C@H]O%13)CCN5CC8 InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/b11-9-/t12-,13-,14-,16-,18-/m1/s1 KUYRTCOXLIWTED-GFNGHZCASA-N CC1CCCCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCCCC(O)OC2CCN3CCC(CO1)C23 O=C1C=CCCCC(=O)OCC2CCN3CCC(O1)C23 C/C(=C/C(=O)OC)C;CO;COC(=O)C;CN(C)C IMPPAT3_PHYID009348 CID_5281460 Eupatolide eupatolide CID_5281460 CHEMBL485296 CHEBI:4935 ZINC000004098092 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/CC1)/C)O C/C=C\[C@H]OC=O)C=C)[C@@H]5[C@@H]C/C=C/CC\%13)))/C)))O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 PDEJECFRCJOMEN-OURLZOILSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C;CO IMPPAT3_PHYID009349 CID_6440436 Petasinine petasinine|Petasinine CID_6440436 CHEBI:173729 5F7O38APH6 OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C OC[C@H][C@H]CN[C@H]5CCC5))))))OC=O)/C=C\C))/C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1 HQARVRYBUBTANR-JTPMTOLCSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C;C/C=C(/C)C(=O)OC IMPPAT3_PHYID009350 CID_10633476 Dihydroalantolactone dihydroalantolactone|11,13-dihydroalantolactone CID_10633476 CHEMBL2332654 ZINC000039120955 C[C@@H]1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C C[C@@H]C=O)O[C@H][C@@H]5C=C[C@@H]C)CCC[C@@]6C%10)C InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10-,11+,13+,15+/m0/s1 UHXFRFWUSTUALX-CTFUPSTPSA-N CC1CC2CC3CCCCC3CC2C1 OC1CC2CC3CCCCC3CC2O1 O=C1CC2C=C3CCCCC3CC2O1 COC(=O)C;CC=C(C)C IMPPAT3_PHYID009351 CID_23425324 4,7(11)-Selinadiene selin-4,7(11)-diene CID_23425324 ZINC000085756788 SCHEMBL20838506 CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C CC=CCC=CC)C))CC[C@]6CCC%10)))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1 CRIKCAXISSWYRQ-OAHLLOKOSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCC=C2C1 CC(=C(C)C)C;CC(C)=C(C)C IMPPAT3_PHYID009352 CID_22524218 Eupatolin eupatolin CID_22524218 COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O COccOC))cccc6O))c=O)cco6)cccccc6)O))O))))))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15+,18-,19-,23+/m1/s1 NVZCGVLCUJLTSA-CTQDKRGWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;c=O;coc;cO[C@@H](C)OC IMPPAT3_PHYID009353 CID_147157 6-Methoxyflavone 6-methoxy-flavones|6-methoxyflavone CID_147157 CHEMBL137586 ZINC000000057751 QAX7R06N2Q SCHEMBL312059 MolPort-000-676-258 COc1ccc2c(c1)c(=O)cc(o2)c1ccccc1 COcccccc6)c=O)cco6)cccccc6 InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3 XZQLSABETMKIGG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID009354 CID_68352 alpha-Methylene-gamma-butyrolactone alpha-methylene-gamma-butyrolactone|alpha-methylenebutyrolactone CID_68352 CHEMBL275748 CHEBI:104120 ZINC000001740871 362Y256BOL SCHEMBL41024 MolPort-001-793-008 C=C1CCOC1=O C=CCCOC5=O InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 GSLDEZOOOSBFGP-UHFFFAOYSA-N CC1CCCC1C CC1CCOC1O C=C1CCOC1=O C=C1CCOC1=O IMPPAT3_PHYID009355 CID_14262777 (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione antiquorin CID_14262777 CHEMBL3781029 ZINC000169525207 C=C1C[C@]23CC[C@H]4[C@@]([C@@H]3C[C@@H]1[C@H](C2=O)O)(C)CCC(=O)C4(C)C C=CC[C@@]CC[C@H][C@@][C@@H]6C[C@@H]%10[C@H]C%10=O))O)))))C)CCC=O)C6C)C InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1 UQKJSKXVMBIKGF-IAPRJYDESA-N CC1CCC2C(CCC34CC(C)C(CC3C)CC24)C1 CC1CC23CCC4CC(O)CCC4C2CC1CC3O C=C1CC23CCC4CC(=O)CCC4C2CC1CC3=O C=C(C)C;CC(=O)C;CO IMPPAT3_PHYID009356 CID_11743121 Moretenone moretenone|Moretenone CID_11743121 ZINC000036402344 CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C CC=C)[C@@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-24H,1,9-18H2,2-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 VEVKLOLYYQLRRV-UDCAXGDQSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID009357 CID_14367299 (z)-9-Nonacosene (z)9-nonacosene CID_14367299 CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-29H2,1-2H3/b19-17- LPRICKRYSNFONS-ZPHPHTNESA-N C/C=C\C IMPPAT3_PHYID009358 CID_14543443 Antiquol A antiquol a CID_14543443 ZINC000238730775 O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C)/C=C/c1ccccc1 O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@H][C@@H]6CC[C@][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))C)))))))))C))))))/C=C/cccccc6 InChI=1S/C39H58O3/c1-27(2)13-12-23-39(8,41)32-21-26-37(6)30-17-18-31-35(3,4)33(42-34(40)19-16-28-14-10-9-11-15-28)22-24-36(31,5)29(30)20-25-38(32,37)7/h9-11,13-16,19,29-33,41H,12,17-18,20-26H2,1-8H3/b19-16+/t29-,30+,31-,32-,33-,36+,37-,38+,39-/m0/s1 VNLXUAZIWQQYHP-VNHAUEBOSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 c/C=C/C(=O)OC;CC=C(C)C;CO IMPPAT3_PHYID009359 CID_101277391 (1S,4S,5S,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one 20-deoxyingenol CID_101277391 ZINC000498035580 CC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C CC=C[C@@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C InChI=1S/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12-,13-,14+,15-,16+,19?,20+/m1/s1 FOSYZKSOJUQLTD-HDNYEMMJSA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CC(=CC)C;CO;CC(=O)C IMPPAT3_PHYID009360 CID_6712606 17-hydroxyjolkinolide A caudicifolin CID_6712606 CHEMBL1988221 CHEBI:69826 ZINC000006002353 OCC1=C2C(=C[C@@H]3[C@]4([C@@H]2O4)CC[C@H]2[C@@]3(C)CCCC2(C)C)OC1=O OCC=CC=C[C@@H][C@][C@@H]6O3))CC[C@H][C@@]6C)CCCC6C)C))))))))))))OC5=O InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1 DIJWCRKTZVUBDY-PHJMNMFVSA-N CC1CC2CC3C4CCCCC4CCC34CC4C2C1 OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 O=C1C=C2C(=CC3C4CCCCC4CCC34OC24)O1 CO;CC1=C2C(=CC[C@]3(C)O[C@H]23)OC1=O IMPPAT3_PHYID009361 CID_101831570 Euphohelioscopin A euphohelioscopin a|Euphohelioscopin A CID_101831570 CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H](/C=C\1/C)[C@@H](O)[C@@H](C2)C)OC(=O)C)/C CCC/C=C/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=C\C=O)[C@@][C@@H]/C=C\%11/C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))/C InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14-,19-15-/t20-,22-,23+,24+,25-,27+,30-/m1/s1 LVWCGFQTAFKQBI-LHKTWTHKSA-N CC1CCC2CC2CCCCC2CCCC12 OC1CCC2CC2CCCCC2CCCC12 O=C1C=CC2CC2CCC=CC2CCCC12 CC(=O)OC;C/C=C/C=C/C(=O)OC;C/C(=C/C)C(=O)C;C/C(=C/C)C;CO IMPPAT3_PHYID009362 CID_101831571 Euphohelioscopin B euphohelioscopin b|Euphohelioscopin B CID_101831571 CCC[C@@H]1O[C@@H]1/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H](/C=C/1\C)[C@@H](O)[C@@H](C2)C)OC(=O)C)\C CCC[C@@H]O[C@@H]3/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=C/C=O)[C@@][C@@H]/C=C/%11\C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))\C InChI=1S/C30H42O7/c1-8-9-23-24(35-23)10-11-26(32)36-25-14-21-20(29(21,6)7)13-17(3)28(34)30(37-19(5)31)15-18(4)27(33)22(30)12-16(25)2/h10-13,18,20-25,27,33H,8-9,14-15H2,1-7H3/b11-10+,16-12+,17-13+/t18-,20-,21+,22+,23+,24-,25-,27+,30-/m1/s1 DGJWKAHZGKAFHX-MTILKVFISA-N CC(CCC1CC1)CC1CCC2CCCC2C(C)CCC2CC2C1 OC(CCC1CO1)OC1CCC2CCCC2C(O)CCC2CC2C1 O=C(C=CC1CO1)OC1C=CC2CCCC2C(=O)C=CC2CC2C1 CC(=O)OC;C[C@@H]1O[C@@H]1/C=C/C(=O)OC;C/C(=C\C)C(=O)C;C/C(=C\C)C;CO IMPPAT3_PHYID009363 CID_101831568 Euphornin A euphornin a|Euphornin A CID_101831568 CC(=O)O[C@H]1[C@@H](C)/C=C\C(C)(C)[C@H](OC(=O)C)C[C@H](/C(=C\[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)O CC=O)O[C@H][C@@H]C)/C=C\CC)C)[C@H]OC=O)C)))C[C@H]/C=C\[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))O InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(34)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1 GAQMOGICQDOKHD-NSERFXOASA-N CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 CC(=O)OC;CO;C/C=C\C;C/C(=C/C)C;cC(=O)OC IMPPAT3_PHYID009364 CID_21771753 euphornin B euphornin b|Euphornin B CID_21771753 CHEMBL463643 ZINC000101577365 CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C CC=O)O[C@H][C@@H]C)/C=C/CC)C)[C@H]O)C[C@H]/C=C/[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1 STETZDTWJFKIHV-OWVGVDTNSA-N CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 CC(=O)OC;C/C=C/C;CO;C/C(=C\C)C;cC(=O)OC IMPPAT3_PHYID009365 CID_90478162 Euphornin C euphornin c|Euphornin C CID_90478162 CC(=O)O[C@H]1[C@@H](C)/C=C\C(C)(C)[C@H](OC(=O)C)CC(=O)/C(=C\[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C CC=O)O[C@H][C@@H]C)/C=C\CC)C)[C@H]OC=O)C)))CC=O)/C=C\[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(34)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24,26-28,36H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24-,26+,27-,28-,31+/m0/s1 GITCJXFZRWGKLJ-KVDFIPRCSA-N CC1CCCCCCCC2CCC(CC(C)C3CCCCC3)C2CC1 OC1CCCCCCCC2CCC(OC(O)C3CCCCC3)C2CC1 O=C1C=CC2C(CCC=CCCC1)CCC2OC(=O)c1ccccc1 CC(=O)OC;C/C=C\C;CC(=O)/C(C)=C\C;CO;cC(=O)OC IMPPAT3_PHYID009366 CID_6440690 8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4E,6R,10E,12R,13R,13aR)- euphoscopin a|Euphoscopin A CID_6440690 CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)C[C@H](/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)O CC=O)O[C@@H][C@H]C)/C=C\CC)C)C=O)C[C@H]/C=C\[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))O InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,25-,27+,28-,31-/m1/s1 OQLAYVOSMBSWSF-FOFWAKMFSA-N CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCCC1 OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCCC1 O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CCC1 CC(=O)OC;CO;C/C=C\C;CC(=O)C;C/C(=C/C)C;cC(=O)OC IMPPAT3_PHYID009367 CID_90477420 Euphoscopin B euphoscopin b|Euphoscopin B CID_90477420 CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)C[C@H](/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C CC=O)O[C@@H][C@H]C)/C=C\CC)C)C=O)C[C@H]/C=C\[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26+,27-,29+,30-,33-/m1/s1 JDXJTMWWGZXTGE-FVSNMVKCSA-N CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCCC1 OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCCC1 O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CCC1 CC(=O)OC;C/C=C\C;CC(=O)C;C/C(=C/C)C;cC(=O)OC IMPPAT3_PHYID009368 CID_15628016 euphoscopin C euphoscopin c|Euphoscopin C CID_15628016 CHEMBL506068 ZINC000049898234 CC(=O)O[C@@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@H](/C(=C/[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)c1ccccc1 CC=O)O[C@@H][C@H]C)/C=C/CC)C)C=O)C[C@H]/C=C/[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)cccccc6 InChI=1S/C38H44O9/c1-23-18-19-37(6,7)32(41)21-31(45-35(42)28-14-10-8-11-15-28)24(2)20-30-33(46-36(43)29-16-12-9-13-17-29)25(3)22-38(30,47-27(5)40)34(23)44-26(4)39/h8-20,23,25,30-31,33-34H,21-22H2,1-7H3/b19-18+,24-20+/t23-,25-,30+,31-,33+,34-,38-/m1/s1 ZMQZEEAERZPRGX-CFAJCEJWSA-N CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCC(CC(C)C2CCCCC2)C1 OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCC(OC(O)C2CCCCC2)C1 O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CC(OC(=O)c2ccccc2)C1 CC(=O)OC;cC(=O)OC;C/C=C/C;CC(=O)C;C/C(=C\C)C IMPPAT3_PHYID009369 CID_101831565 Euphoscopin D euphoscopin d|Euphoscopin D CID_101831565 CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)CC(=O)/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C CC=O)O[C@@H][C@H]C)/C=C\CC)C)C=O)CC=O)/C=C\[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C InChI=1S/C31H38O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24,27-28H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,27+,28-,31-/m1/s1 NASWNOUOFKORGJ-BPIAZMPISA-N CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCC(C)C1 OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCC(O)C1 O=C1C=CC2C(CCC=CCC(=O)C1)CCC2OC(=O)c1ccccc1 CC(=O)OC;C/C=C\C;CC(=O)C;CC(=O)/C(C)=C\C;cC(=O)OC IMPPAT3_PHYID009370 CID_10245246 Helioscopinolide A helioscopinolide a|Helioscopinolide A CID_10245246 CHEMBL469645 ZINC000038420766 O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O O=CO[C@H]C=C5C))C=C[C@@H]C6)[C@]C)CC[C@H]C[C@H]6CC%10)))C)C))O InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1 KZIADLALQLRZIQ-RXFYRGCNSA-N CC1CC2CC3CCC4CCCCC4C3CC2C1 OC1CC2CC3CCC4CCCCC4C3CC2O1 O=C1C=C2C=C3CCC4CCCCC4C3CC2O1 CC(=CC1=C(C)C(=O)OC1)C;CO IMPPAT3_PHYID009371 CID_10335933 helioscopinolide B helioscopinolide b|Helioscopinolide B CID_10335933 CHEMBL451142 ZINC000038540160 O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@@H](C([C@H]2CC1)(C)C)O O=CO[C@H]C=C5C))C=C[C@@H]C6)[C@]C)CC[C@@H]C[C@H]6CC%10)))C)C))O InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17+,20+/m1/s1 KZIADLALQLRZIQ-PANQXIRQSA-N CC1CC2CC3CCC4CCCCC4C3CC2C1 OC1CC2CC3CCC4CCCCC4C3CC2O1 O=C1C=C2C=C3CCC4CCCCC4C3CC2O1 CC(=CC1=C(C)C(=O)OC1)C;CO IMPPAT3_PHYID009372 CID_101627297 Helioscopinolide C helioscopinolide c|Helioscopinolide C CID_101627297 ZINC000238736553 O=C1C[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(=C4C=C3CC[C@@H]2C([C@@H]1O)(C)C)C O=CC[C@@]C)[C@@H]C[C@H]OC=O)C=C5C=C9CC[C@@H]%13C[C@@H]%17O))C)C))))))))C InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1 PTWUMSGLZPRHJW-RZRATATOSA-N CC1CC2CC3CCC4CCC(C)CC4C3CC2C1 OC1CCC2CCC3CC4CC(O)OC4CC3C2C1 O=C1CCC2CCC3=CC4=CC(=O)OC4CC3C2C1 CC(=O)C;CC(=CC1=C(C)C(=O)OC1)C;CO IMPPAT3_PHYID009373 CID_90477787 Euphohelionone euphohelionone|Euphohelionone CID_90477787 C/C/1=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]32O[C@H]([C@@H]2[C@@H](C[C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H]([C@@H]3OC(=O)c1ccccc1)C)C C/C=C/[C@H][C@@H]OC=O)cccccc6))))))))[C@H]C[C@@]5O[C@H][C@@H][C@@H]C[C@H]\%13OC=O)cccccc6))))))))))C3C)C))))[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))C InChI=1S/C41H44O7/c1-24-21-31-34(46-38(43)28-17-11-7-12-18-28)25(2)23-41(31)36(47-39(44)29-19-13-8-14-20-29)26(3)35(48-41)33-30(40(33,4)5)22-32(24)45-37(42)27-15-9-6-10-16-27/h6-21,25-26,30-36H,22-23H2,1-5H3/b24-21-/t25-,26-,30+,31-,32+,33-,34-,35-,36-,41+/m0/s1 RQJBWZAKLTVWPW-OLZBTKDCSA-N CC(CC1CCC2C(CC(C)C3CCCCC3)CCC23CC(CC3CC(C)C2CCCCC2)C2CC2C1)C1CCCCC1 OC(OC1CCC2C(OC(O)C3CCCCC3)CCC23OC(CC3OC(O)C2CCCCC2)C2CC2C1)C1CCCCC1 O=C(OC1C=CC2C(OC(=O)c3ccccc3)CCC23OC(CC3OC(=O)c2ccccc2)C2CC2C1)c1ccccc1 C/C(=C/C)C;cC(=O)OC;COC IMPPAT3_PHYID009374 CID_101597200 Euphorhelin euphorhelin CID_101597200 O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@H]5[C@H]([C@@H]4OC(=O)C4=CC(=O)C([C@@H]6[C@@H]4c4c(C(=O)O5)cc(c(c4O6)O)O)(O)O)OC(=O)c4c(-c3c(c2O)O)c(O)c(c(c4)O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@@H]6ccC=O)O%15))cccc6O9))O))O)))))))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))))))))))))))O))O)))))))[C@@H]O[C@@H][C@H]6O))COC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)58(91)101-12-32-46(86)50(90)54(66(104-32)111-59(92)15-3-24(71)40(80)25(72)4-15)108-65(98)21-9-29(76)43(83)49(89)51(21)103-31-10-19-36(48(88)45(31)85)35-17(7-28(75)42(82)47(35)87)62(95)109-55-52-33(13-102-61(19)94)105-67(112-60(93)16-5-26(73)41(81)27(74)6-16)56(55)110-63(96)18-8-30(77)44(84)53-37(18)38-20(64(97)107-52)11-34(78)68(99,100)57(38)106-53/h1-11,32-33,38,46,50,52,54-57,66-67,69-77,79-90,99-100H,12-13H2/t32-,33-,38+,46-,50+,52-,54-,55+,56-,57+,66+,67+/m1/s1 WLORYQPNFCDWBQ-ZWTUTABXSA-N CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CCC(CCC(C)C9CCCCC9)CC8CC(C)C8CCCCC8)CCC7C7CCCCC7C(C)CC5C6CC(C)C(C1)C2C34 OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC6COC(O)C7CC(OC8CCCCC8C(O)OC8CCC(COC(O)C9CCCCC9)OC8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34 O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6CCC(COC(=O)c7ccccc7)OC6OC(=O)c6ccccc6)ccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc5c3C2C(C1)O5)C(OC(=O)c1ccccc1)O4 CO;cC(=O)OC;cO;cOc;cC(=O)O[C@@H](C)OC;COC(=O)C1=CC(=O)C(O)(O)CC1;cOC IMPPAT3_PHYID009375 CID_14489120 Euphornin euphornin CID_14489120 CHEMBL499921 ZINC000101669329 MolPort-027-853-570 CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)C)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C CC=O)O[C@H][C@@H]C)/C=C/CC)C)[C@H]OC=O)C)))C[C@H]/C=C/[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1 BRVXVMOWTHQKHC-LKCWGRRXSA-N CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 CC(=O)OC;C/C=C/C;C/C(=C\C)C;CO;cC(=O)OC IMPPAT3_PHYID009376 CID_101831569 Euphornin D euphornin d CID_101831569 CC(=O)O[C@@H]1C[C@@H](OC(=O)C)C(C)(C)/C=C\[C@@H]([C@@H]([C@@]2([C@@H](/C=C\1/C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)OC(=O)C)C CC=O)O[C@@H]C[C@@H]OC=O)C)))CC)C)/C=C\[C@@H][C@@H][C@@][C@@H]/C=C\%12/C)))[C@@H]OC=O)cccccc6))))))))[C@H]C5)C))))OC=O)C))))OC=O)C))))C InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15-,21-17-/t20-,22-,28-,29+,30+,31-,32-,35+/m0/s1 FZKCYZNAORCYGO-IULNKUSHSA-N CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 CC(=O)OC;C/C=C\C;C/C(=C/C)C;cC(=O)OC IMPPAT3_PHYID009377 CID_101597199 Euphorscopin euphorscopin CID_101597199 O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H]2O[C@H]3[C@H]([C@@H]1OC(=O)C1=CC(=O)C([C@@H]4[C@H]1c1c(C(=O)O2)cc(O)c(c1O4)O)(O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC3)cc(c(c1O)O)O)O)O O=CcccO)ccc6)O))O)))))O[C@H][C@H]O[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@H]6ccC=O)O%17))ccO)cc6O9))O))))))))O)O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1 IGGHLCVUAYAHMJ-SXMJCMORSA-N CC1CC2CC3CCCC4C(C)CC5CC6CCC(C)C7CCCCC7C7CCCCC7C(C)CC6C(CC(C)C(C1)C2C34)C5CC(C)C1CCCCC1 OC1CC2OC3CCCC4C(O)OC5OC6COC(O)C7CCCCC7C7CCCCC7C(O)OC6C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1 O=C1C=C2C(=O)OC3C4OC(=O)c5ccccc5-c5ccccc5C(=O)OCC4OC(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;COC(=O)C1=CC(=O)C(O)(O)CC1;cOC IMPPAT3_PHYID009378 CID_101831566 Euphoscopin E euphoscopin e|Euphoscopin E CID_101831566 CC(=O)O[C@]12C[C@H]([C@@H]([C@@H]1/C=C(/C)\[C@H](O)CC(=O)C(/C=C\[C@H](C2=O)C)(C)C)OC(=O)c1ccccc1)C CC=O)O[C@]C[C@H][C@@H][C@@H]5/C=C/C)\[C@H]O)CC=O)C/C=C\[C@H]C%15=O))C))))C)C))))))))OC=O)cccccc6)))))))))C InChI=1S/C29H36O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25,31H,15-16H2,1-6H3/b13-12-,18-14-/t17-,19-,22+,23-,25+,29-/m1/s1 YDIBJNYWGGQDRW-WEJOUWBKSA-N CC1CCCCC(C)C2CCC(CC(C)C3CCCCC3)C2CCCC1 OC1CCCCC(O)C2CCC(OC(O)C3CCCCC3)C2CCCC1 O=C1CC=CCC(=O)C2CCC(OC(=O)c3ccccc3)C2C=CCC1 CC(=O)OC;C/C(=C/C)C;CO;CC(=O)C;C/C=C\C;cC(=O)OC IMPPAT3_PHYID009379 CID_101831567 Euphoscopin F euphoscopin f|Euphoscopin F CID_101831567 CC(=O)O[C@@H]1CC(=O)C(C)(C)/C=C\[C@H](C(=O)[C@@]2([C@@H](/C=C\1/C)[C@@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)C CC=O)O[C@@H]CC=O)CC)C)/C=C\[C@H]C=O)[C@@][C@@H]/C=C\%12/C)))[C@@H]OC=O)cccccc6))))))))[C@@H]C5)C))))OC=O)C)))))C InChI=1S/C31H38O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,25-,27+,31-/m1/s1 VWSCEDLUJPCZIA-YHBUJPCUSA-N CC1CCCCC(C)C2CCC(CC(C)C3CCCCC3)C2CCCC1 OC1CCCCC(O)C2CCC(OC(O)C3CCCCC3)C2CCCC1 O=C1CC=CCC(=O)C2CCC(OC(=O)c3ccccc3)C2C=CCC1 CC(=O)OC;CC(=O)C;C/C=C\C;C/C(=C/C)C;cC(=O)OC IMPPAT3_PHYID009380 CID_132516471 (1S,19R,20R,35R,37S)-6,7,8,11,12,13,24,25,29,29,30-undecahydroxy-37-methoxy-2,17,21,34,36,38-hexaoxaoctacyclo[17.16.1.120,35.126,30.04,9.010,15.022,27.028,33]octatriaconta-4,6,8,10,12,14,22(27),23,25,32-decaene-3,16,31-trione helioscopinin a CID_132516471 CO[C@H]1[C@@H]2Oc3cc(O)c(c4c3C3C(=CC(=O)C(C3(O)O)(O4)O)O[C@H]1[C@H]1O[C@@H]2COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(O)c(c2O)O)O)O)O CO[C@H][C@@H]OcccO)ccc6CC=CC=O)CC6O)O))O8)O))))O[C@H]%13[C@H]O[C@@H]%15COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O)))))))))))))))))O InChI=1S/C33H26O21/c1-48-27-25-14-6-49-29(43)7-2-9(34)20(38)23(41)16(7)17-8(3-10(35)21(39)24(17)42)30(44)53-31(52-14)28(27)51-13-5-15(37)33(47)32(45,46)19(13)18-12(50-25)4-11(36)22(40)26(18)54-33/h2-5,14,19,25,27-28,31,34-36,38-42,45-47H,6H2,1H3/t14-,19?,25-,27+,28-,31+,33?/m1/s1 YUUWURQWQJRKSA-AFHVKLHSSA-N CC1CC2CC3CC(CC4CCCC5CC1CC2C54)C1CCC(C)C2CCCCC2C2CCCCC2C(C)CC3C1 OC1CC2OC3CC(OC4CCCC5OC1CC2C54)C1COC(O)C2CCCCC2C2CCCCC2C(O)OC3O1 O=C1OCC2OC(OC(=O)c3ccccc3-c3ccccc31)C1CC2Oc2cccc3c2C2CC(O3)C(=O)C=C2O1 COC;cOC;cO;cOC1(O)C(=O)C=C(CC1(O)O)OC;cC(=O)O[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID009381 CID_5363113 11-Tricosene 11-tricosene CID_5363113 ZINC000100166784 SCHEMBL4579780 CCCCCCCCCCC/C=C/CCCCCCCCCC CCCCCCCCCCC/C=C/CCCCCCCCCC InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h21,23H,3-20,22H2,1-2H3/b23-21+ RIERBYNHXFKVQP-XTQSDGFTSA-N C/C=C/C IMPPAT3_PHYID009382 CID_3084462 Hexacosanal hexacosanal CID_3084462 CHEBI:78439 SCHEMBL1696058 CCCCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3 QAXXQMIHMLTJQI-UHFFFAOYSA-N CC=O IMPPAT3_PHYID009383 CID_5318318 Glycine, N-(3-hydroxyphenyl)- m-hydroxyphenylglycine CID_5318318 ZINC000058855098 SCHEMBL150832 OC(=O)CNc1cccc(c1)O OC=O)CNcccccc6)O InChI=1S/C8H9NO3/c10-7-3-1-2-6(4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12) SDQUDWYMWXUWPV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cNC;cO IMPPAT3_PHYID009384 CID_57408283 Geniculatin geniculatin|Geniculatin CID_57408283 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C2C(c3ccc(cc3)O)C(C2c2ccc(cc2)O)C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COccO)cccc6O))c=O)cco6)cccccc6))O))))))O[C@@H]O[C@H]COC=O)CCcccccc6))O)))))CC4cccccc6))O))))))C=O)OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C62H56O28/c1-81-55-31(67)19-33-39(45(55)71)47(73)57(53(85-33)25-7-15-29(65)16-8-25)89-61-51(77)49(75)43(69)35(87-61)21-83-59(79)41-37(23-3-11-27(63)12-4-23)42(38(41)24-5-13-28(64)14-6-24)60(80)84-22-36-44(70)50(76)52(78)62(88-36)90-58-48(74)40-34(20-32(68)56(82-2)46(40)72)86-54(58)26-9-17-30(66)18-10-26/h3-20,35-38,41-44,49-52,61-72,75-78H,21-22H2,1-2H3/t35-,36-,37?,38?,41?,42?,43-,44-,49+,50+,51-,52-,61+,62+/m1/s1 NNBOPQPMWAVYCT-FRVZIGEWSA-N CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1C(C2CCCCC2)C(C(C)CCC2CCCC(CC3C(C)C4CCCCC4CC3C3CCCCC3)C2)C1C1CCCCC1 OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1C(C2CCCCC2)C(C(O)OCC2CCCC(OC3C(O)C4CCCCC4OC3C3CCCCC3)O2)C1C1CCCCC1 O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1C(c2ccccc2)C(C(=O)OCC2CCCC(Oc3c(-c4ccccc4)oc4ccccc4c3=O)O2)C1c1ccccc1 cOC;cO;c=O;coc;cO[C@@H](C)OC;COC(C)=O;CO IMPPAT3_PHYID009385 CID_101280172 Euphorbol hexacosanoate euphorbol hexacosanoate|Euphorbol hexacosanoate CID_101280172 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@H]2[C@H](CCC(=C)C(C)C)C)C)C CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@H]5[C@H]CCC=C)CC)C)))))C))))))C)))))))))C InChI=1S/C57H102O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-53(58)59-52-41-42-55(8)49-40-44-56(9)48(47(5)36-35-46(4)45(2)3)39-43-57(56,10)50(49)37-38-51(55)54(52,6)7/h45,47-48,51-52H,4,11-44H2,1-3,5-10H3/t47-,48-,51-,52-,55+,56-,57+/m0/s1 DCVYKZDCAVEJHM-CXDUWYADSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC(=C(C)C)C;C=C(C)C;CC(=O)OC IMPPAT3_PHYID009386 CID_65377 Ingenol triacetate ingenol triaceate|ingenol triacetate CID_65377 ZINC000101159496 JJ7S550U27 SCHEMBL2038691 CC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1OC(=O)C)(O)[C@@H](OC(=O)C)C(=C3)C)C2=O)C CC=O)OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10OC=O)C))))O)[C@@H]OC=O)C)))C=C5)C))))C7=O)))C InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3/t13-,18+,19-,20+,22+,23-,25?,26-/m1/s1 IMTIXJBINQBHFH-LYIDWWDXSA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CC(=O)C;COC(C)=O;CC(=CC)C;CC(=O)OC;CO IMPPAT3_PHYID009387 CID_5481 Tinyatoxin tinyatoxin CID_5481 SCHEMBL9941913 O=C(Cc1ccc(cc1)O)OCC1=CC2C3OC4(OC2(C2C(C1)(O)C(=O)C(=C2)C)C(CC3(O4)C(=C)C)C)Cc1ccccc1 O=CCcccccc6))O))))))OCC=CCCOCOC6CCC%11)O)C=O)C=C5)C)))))CCC8O7)C=C)C))))C))))Ccccccc6 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3 WWZMXEIBZCEIFB-UHFFFAOYSA-N CC(CCC1CC2C(C)CCC2C23CCC4CC(CC5CCCCC5)(CC4C2C1)C3)CC1CCCCC1 OC(CC1CCCCC1)OCC1CC2C(O)CCC2C23CCC4OC(CC5CCCCC5)(OC4C2C1)O3 O=C(Cc1ccccc1)OCC1=CC2C3OC4(Cc5ccccc5)OC3CCC2(O4)C2C=CC(=O)C2C1 COC(C)=O;COC1(C)OCCO1;C=C(C)C;cO;CC=C(C)C;CO;CC1=CCCC1=O IMPPAT3_PHYID009388 CID_101460799 2,4,6-Tri-O-galloyl-beta-gulucose 2,4,6-tri-o-galloyl-beta-d-glucose CID_101460799 ZINC000238765487 SCHEMBL20475018 O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)21(37)23(27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21+,22-,23-,27-/m1/s1 LMYPJDRBDUBCIH-RVCQYGEOSA-N CC(CCC1CCC(CC(C)C2CCCCC2)CC1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OCC(OC(O)C2CCCCC2)CC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OCC(OC(=O)c2ccccc2)CC1OC(=O)c1ccccc1)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO;CO IMPPAT3_PHYID009389 CID_3084341 Terchebin terchebin CID_3084341 CHEMBL525928 O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)OC(=O)c1cc(O)c(c(c1)O)O O=CcccO)ccc6)O))O)))))OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)CC[C@@H]6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1 NUPTUAXNMUIMFS-MIHIQLSESA-N CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC(CCC(C)C6CCCCC6)C(CC(C)C(C1)C2C34)C5CC(C)C1CCCCC1 OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC(COC(O)C6CCCCC6)C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1 O=C1C=C2C(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC IMPPAT3_PHYID009390 CID_16133920 Euphorbin D euphorbin d CID_16133920 Oc1cc2C(=O)OC3C(OC(C(C3OC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3cc(O)c(c(c3)O)O)COC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3c(Oc4c(Oc2c(c1O)O)cc1C(=O)OCC2OC(OC(=O)c5cc(O)c(c(c5)O)O)C5C(C2OC(=O)C2=CC(=O)C(C6(C2c2c(C(=O)O5)cc(c(c2O6)O)O)O)(O)O)OC(=O)c2c(-c1c4O)c(O)c(c(c2)O)O)c(O)c(c(c3)O)O.Oc1cc2C(=O)OC3C(OC(C(C3OC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3cc(O)c(c(c3)O)O)COC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3c(Oc4c(Oc2c(c1O)O)cc1C(=O)OCC2OC(OC(=O)c5cc(O)c(c(c5)O)O)C5C(C2OC(=O)C2=CC(=O)C6(C(C2c2c(C(=O)O5)cc(c(c2O6)O)O)(O)O)O)OC(=O)c2c(-c1c4O)c(O)c(c(c2)O)O)c(O)c(c(c3)O)O OcccC=O)OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)ccOccOc%14cc%18O))O))))ccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cc-c%14c%18O)))cO)ccc6)O))O))))))))))))))))))))cO)ccc6)O))O.OcccC=O)OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)ccOccOc%14cc%18O))O))))ccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O%10))O))O))))))O)O))O))))))))OC=O)cc-c%14c%18O)))cO)ccc6)O))O))))))))))))))))))))cO)ccc6)O))O InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)82(120,135-64)81(46,118)119;83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)81(118,119)82(46,120)135-64/h2*1-14,40-41,46,62-63,65-68,79-80,83-94,96-107,118-120H,15-16H2 IWQMOXUVJMFHQV-UHFFFAOYSA-N cO;cC(=O)OC;cC(=O)OC(C)OC;cOc;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC;cOC1(O)C(=O)C=C(CC1(O)O)C(=O)OC IMPPAT3_PHYID009391 CID_6451097 Euphorbin E euphorbin e|Euphorbin E CID_6451097 COC(=O)[C@@H]1C[C@@H](OC(=O)C)C(C)(C)/C=C/[C@@H](/C(=C/2\C(/C=C/1\C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)/OC(=O)C)C COC=O)[C@@H]C[C@@H]OC=O)C)))CC)C)/C=C/[C@@H]/C=C\C/C=C/%12\C)))[C@@H]OC=O)cccccc6))))))))[C@H]C\5)C)))))/OC=O)C))))C InChI=1S/C33H42O8/c1-19-14-15-33(6,7)28(39-22(4)34)18-25(32(37)38-8)20(2)16-26-27(29(19)40-23(5)35)17-21(3)30(26)41-31(36)24-12-10-9-11-13-24/h9-16,19,21,25-26,28,30H,17-18H2,1-8H3/b15-14+,20-16+,29-27+/t19-,21-,25+,26?,28+,30-/m0/s1 BSEUVBISSZPVKT-VRCZBDOOSA-N CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 O=C(OC1CCC2=CCC=CCCCCC=CC21)c1ccccc1 COC(C)=O;CC(=O)O/C(=C(/C)C)C;CC(=O)OC;C/C=C/C;C/C=C(\C)C;cC(=O)OC IMPPAT3_PHYID009392 CID_56995003 3-[6-[[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one xanthorhamnin CID_56995003 COc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))cccccc6)O))O InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3 NMGVHLDIHNFGQB-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CC3CCCCC3)C2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CC(OC3CCCCO3)CCO2)O1 O=c1c(OC2CCCC(COC3CC(OC4CCCCO4)CCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;cOC(C)OC;COC(C)OC;CO IMPPAT3_PHYID009393 CID_460895 (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid 34-di-o-galloylquinic acid CID_460895 ZINC000014684800 MolPort-005-945-716 O[C@@H]1C[C@](O)(C[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O O[C@@H]C[C@]O)C[C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))C=O)O InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 SKUCQDOSGKINGP-YQMRLJPGSA-N CC(CC1CCCCC1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CCCCC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CCCCC1OC(=O)c1ccccc1)c1ccccc1 CO;CC(=O)O;cC(=O)OC;cO IMPPAT3_PHYID009394 CID_5461023 Cerotate hexacosanoate CID_5461023 CHEBI:31013 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1 XMHIUKTWLZUKEX-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID009395 CID_760 Glyoxylic acid glyoxalic acid CID_760 CHEMBL1162545 CHEBI:16891 ZINC000004658554 JQ39C92HH6 SCHEMBL15868 MolPort-001-788-315 O=CC(=O)O O=CC=O)O InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) HHLFWLYXYJOTON-UHFFFAOYSA-N O=CC(=O)O IMPPAT3_PHYID009396 CID_44259577 Rhamnetin 3-galactoside rhamnetin 3-galactoside|rhamnetin-3-galactoside CID_44259577 OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)C(C([C@H]1O)O)O OC[C@H]O[C@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))CC[C@H]6O))O))O InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18?,19?,22-/m1/s1 PHEWILLIAJUBQE-AJSGNWPESA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID009397 CID_5491382 Rhamnetin 3-rhamnoside rhamnetin-3-rhamnoside CID_5491382 ZINC000084154015 COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(25)6-10(30-2)7-14(15)32-20(21)9-3-4-11(23)12(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 LOMXQCXSNSCLNP-UFGFRKJLSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;cOC;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID009398 CID_6442562 Ingenol 2,4,6,8,10-tetradecapentaenoate 2,4,6,8,10-tetradecapentaenoate ingenol CID_6442562 CCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC1C(=CC23C1(O)C(O)C(=CC(C3=O)C1C(CC2C)C1(C)C)CO)C CCC/C=C/C=C/C=C/C=C/C=C/C=O)OCC=CCC5O)CO)C=CCC7=O))CCCC%10C)))C3C)C))))))CO)))))))C InChI=1S/C34H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h8-17,19-20,23,25-26,28-29,31,35,37,39H,6-7,18,21H2,1-5H3/b9-8+,11-10+,13-12+,15-14+,17-16+ XFAWWGCMJACTJT-YUKCMHQISA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 C/C=C/C=C/C=C/C=C/C=C/C(=O)OC;CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID009399 CID_5317297 5-(6,7-Dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one euphorbetin|Euphorbetin CID_5317297 ZINC000015210676 SCHEMBL18172254 O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1ccc(=O)o2)O)O O=ccccco6)cccc6ccO)cO)ccc6ccc=O)o6)))))))))))O))O InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H MFAPGDLENWJYSK-UHFFFAOYSA-N CC1CCC2C(CCCC2C2CCCC3CC(C)CCC32)C1 OC1CCC2C(CCCC2C2CCCC3OC(O)CCC32)O1 O=c1ccc2c(-c3cccc4oc(=O)ccc34)cccc2o1 c=O;coc;cO IMPPAT3_PHYID009400 CID_71438018 Isoeuphorbetin isoeuphorbetin|Isoeuphorbetin CID_71438018 ZINC000014559664 MolPort-046-861-461 O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1oc(=O)cc2)O)O O=ccccco6)cccc6ccO)cO)ccc6oc=O)cc6)))))))))))O))O InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H MCLQXBHUUFURBK-UHFFFAOYSA-N CC1CCC2C(CCCC2C2CCCC3CCC(C)CC32)C1 OC1CCC2C(CCCC2C2CCCC3CCC(O)OC32)O1 O=c1ccc2c(-c3cccc4ccc(=O)oc34)cccc2o1 c=O;coc;cO IMPPAT3_PHYID009401 CID_133565251 Lathyrol diacetate benzoate lathyrol diacetate benzoate CID_133565251 CC(=O)OC1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2(C1C(OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C CC=O)OCC=C)CC[C@H][C@H]C3C)C))/C=C/C=O)[C@@]C%11COC=O)cccccc6))))))))[C@H]C5)C))))OC=O)C)))))\C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25?,26?,27?,31+/m0/s1 JPYYWXPAHJBKJX-FOQUGDPHSA-N CC1CCC2CC2CCC(C)C2CCC(CC(C)C3CCCCC3)C2C1 CC1CCC2CC2CCC(O)C2CCC(OC(O)C3CCCCC3)C2C1 C=C1CCC2CC2C=CC(=O)C2CCC(OC(=O)c3ccccc3)C2C1 CC(=O)OC;COC(C)=O;C=C(C)C;C/C(=C\C)C(=O)C;cC(=O)OC IMPPAT3_PHYID009402 CID_5282782 (2E,4E)-2,4-Decadienoic acid decadienoic acid CID_5282782 CHEBI:72614 ZINC000005820000 SCHEMBL258255 MolPort-006-126-056 CCCCC/C=C/C=C/C(=O)O CCCCC/C=C/C=C/C=O)O InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/b7-6+,9-8+ YKHVVNDSWHSBPA-BLHCBFLLSA-N C/C=C/C=C/C(=O)O IMPPAT3_PHYID009403 CID_18916325 Decatrienoic acid deca-2,4,6-trienoic-acid|deca-2,4,6-trienoic acid|Deca-2,4,6-trienoic acid|decatrienoic acid CID_18916325 SCHEMBL6598890 CCC/C=C/C=C/C=C/C(=O)O CCC/C=C/C=C/C=C/C=O)O InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-9H,2-3H2,1H3,(H,11,12)/b5-4+,7-6+,9-8+ FELONIKRCJBDIO-ZAJAATJQSA-N C/C=C/C=C/C=C/C(=O)O IMPPAT3_PHYID009404 CID_87558245 Dodecatrienoic acid dodecatrienoic acid CID_87558245 SCHEMBL3684735 CCCCC/C=C/C=C/C=C/C(=O)O CCCCC/C=C/C=C/C=C/C=O)O InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/b7-6+,9-8+,11-10+ QFQUMHBUJBZOBZ-OBWVEWQSSA-N C/C=C/C=C/C=C/C(=O)O IMPPAT3_PHYID009405 CID_621134 alpha-Fernenol alpha-fernenol CID_621134 CHEBI:175450 CC(C1CCC2C1(C)CCC1(C2(C)CC=C2C1CCC1C2(C)CCC(C1(C)C)O)C)C CCCCCCC5C)CCCC6C)CC=CC6CCCC6C)CCCC6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3 VWYANPOOORUCFJ-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID009406 CID_101663483 beta-Fernenone Fernenone,beta-|beta-fernenone CID_101663483 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))C InChI=1S/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-24H,9-18H2,1-8H3/t20-,23+,24-,27-,28-,29-,30+/m1/s1 TVAMZEBWJLYSRI-PWWKQHFHSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCC2CCCC2C1CC3 CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID009407 CHEMSPIDER_10197965 Filicanone Filicanone CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C)))))))))C InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23+,24+,25-,26+,27+,28-,29-,30+/m0/s1 TWHJFXMQVDTKEL-PJSHEIEJSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C IMPPAT3_PHYID009408 CID_44566860 Ingenol 20-hexadecanoate ingenol-20-hexadecanoate CID_44566860 CHEMBL443348 ZINC000101507714 CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C CCCCCCCCCCCCCCCC=O)OC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)41-27-21-25-29-26(33(29,4)5)20-24(3)34(31(25)38)22-23(2)30(37)35(34,40)32(27)39/h21-22,24-26,29-30,32,37,39-40H,6-20H2,1-5H3/t24-,25+,26-,29+,30+,32-,34?,35-/m1/s1 KPQZTVYTLWHCAU-YBNZXPRSSA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CO;CC(=CC)C;CC(=O)C;CC(=O)OC(=CC)C IMPPAT3_PHYID009409 CID_56841025 Ingenol 3-palmitate ingenol-3-hexadecanic-acid-ester|ingenol-3-hexadecanoate CID_56841025 CHEMBL2430127 ZINC000103148839 CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C CCCCCCCCCCCCCCCC=O)O[C@H]C=C[C@@][C@]5O)[C@H]O)C=C[C@H]C7=O))[C@H][C@@H]C[C@H]%10C)))C3C)C))))))CO)))))))C InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35?,36+/m1/s1 DOSPRDHNGNPKKJ-CHXWHRSESA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CO;CC(=O)OC;CC(=CC)C;CC(=O)C IMPPAT3_PHYID009410 CID_14167345 Isomotiol isomotiol|Isomotiol|fern-8-en-3β-ol (isomotiol) CID_14167345 ZINC000026672235 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23+,24-,25+,27-,28-,29-,30+/m1/s1 LUZUHPHTXSGDDD-PWKXLIGRSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCC2C1CC3 CC(=C(C)C)C;CO IMPPAT3_PHYID009411 CID_10410123 Simiarenone simiarenone|Simiarenone CID_10410123 ZINC000038799467 MolPort-035-706-329 CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CCC(=O)C1(C)C)C)C)C CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC=C[C@H]6CCC=O)C6C)C))))))))))C)))))C)))))))))C InChI=1S/C30H48O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-24H,9,11-18H2,1-8H3/t20-,22-,23-,24+,27-,28+,29+,30-/m1/s1 BCQNFYWIPQQTGS-UBYXKGFDSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(=CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID009412 CID_10093995 hopenol B hopenol b CID_10093995 CHEMBL254343 ZINC000029041859 CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC=C)[C@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29-,30-/m1/s1 LFPVZIIPFONRSW-MZIWDXLGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID009413 CID_15560618 17beta(H),21beta(H)-HOP-22(29)-EN-3-ONE hopenone b CID_15560618 ZINC000002570124 CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C CC=C)[C@H]CC[C@][C@H]5CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-24H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1 VEVKLOLYYQLRRV-WQPOQZFBSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID009414 CID_21603525 Hopenone I hopenone i CID_21603525 ZINC000255260913 CC(C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C CCC=CCC[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))))C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-24H,9-18H2,1-8H3/t22-,23+,24+,27-,28-,29+,30+/m0/s1 QIPITLICOVJMDG-KCFNGDSUSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCC=C4CCC23)C1 CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID009415 CID_101277259 Hopenone II hopenone ii CID_101277259 CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCC(=O)C2(C)C)C CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))))))C InChI=1S/C30H48O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h19-20,23-24H,9-18H2,1-8H3/t20-,23+,24-,27-,28+,29-,30-/m1/s1 XAKUWRNEOJQHNR-FOVRAHSFSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCC5=C4CCC23)C1 CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID009416 CID_442042 Ingenol ingenol CID_442042 CHEMBL2165402 CHEBI:5922 ZINC000027652832 IC77UZI9G8 SCHEMBL317087 MolPort-028-751-180 OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19?,20-/m1/s1 VEBVPUXQAPLADL-GMMWQBCJSA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CO;CC(=CC)C;CC(=O)C IMPPAT3_PHYID009417 CID_119057278 16-Hydroxyingenol 16-hydroxyingenol CID_119057278 ZINC000135867112 OCC1=C[C@H]2[C@H]3[C@H]([C@]3(C)CO)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C OCC=C[C@H][C@H][C@H][C@]3C)CO)))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C InChI=1S/C20H28O6/c1-9-6-19-10(2)4-13-14(18(13,3)8-22)12(17(19)25)5-11(7-21)16(24)20(19,26)15(9)23/h5-6,10,12-16,21-24,26H,4,7-8H2,1-3H3/t10-,12+,13-,14+,15+,16-,18+,19?,20-/m1/s1 AZXGMVPOGCUUJQ-HWESDTHSSA-N CC1C2CCCC3CCCC31CCC1CC12 OC1C2CCCC3CCCC31CCC1CC12 O=C1C2C=CCC3CC=CC13CCC1CC12 CO;CC(=CC)C;CC(=O)C IMPPAT3_PHYID009418 CID_15940183 Euphorbiasteroid euphorbiasteroid CID_15940183 CHEMBL1437184 ZINC000100125800 MolPort-039-141-240 O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 O=CO[C@H][C@@H]C)C[C@][C@H]5[C@H]OC=O)C)))[C@@]CC[C@H][C@@H]/C=C/C%11=O))\C)))C3C)C))))))CO3)))))OC=O)C))))))))Ccccccc6 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1 SDGDWRYYHQOQOJ-XXMLZKCSSA-N CC(CC1CCCCC1)CC1CCC2C(C)CCC3CC3CCC3(CC3)CC12 OC(CC1CCCCC1)OC1CCC2C(O)CCC3CC3CCC3(CO3)CC12 O=C(Cc1ccccc1)OC1CCC2C(=O)C=CC3CC3CCC3(CO3)CC12 CC(=O)OC;C[C@]1(C)CO1;C/C(=C\C)C(=O)C IMPPAT3_PHYID009419 CID_24868376 7beta-Hydroxylathyrol 7-hydroxylathyrol CID_24868376 ZINC000104663500 MolPort-046-423-244 O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H]([C@H](C1=C)O)[C@@H](O)[C@H](C2)C)O)/C O[C@@H]C[C@H][C@H]C3C)C))/C=C\C=O)[C@@][C@@H][C@H]C%11=C))O))[C@@H]O)[C@H]C5)C))))O)))/C InChI=1S/C20H30O5/c1-9-6-12-13(19(12,4)5)7-14(21)11(3)17(23)15-16(22)10(2)8-20(15,25)18(9)24/h6,10,12-17,21-23,25H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12+,13-,14+,15+,16-,17-,20+/m0/s1 NVDZRSWQWPPKAI-GNQYTXSHSA-N CC1CCC2CC2CCC(C)C2CCCC2C1 CC1CCC2CC2CCC(O)C2CCCC2C1 C=C1CCC2CC2C=CC(=O)C2CCCC2C1 CO;C/C(=C/C)C(=O)C;C=C(C)C IMPPAT3_PHYID009420 CID_5281376 Lathyrols lathyrols|lathyrols CID_5281376 CHEBI:6386 ZINC000100899323 C=C1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@@H]1O)[C@@H](O)[C@H](C2)C)O)\C C=CCC[C@H][C@H]C3C)C))/C=C/C=O)[C@@][C@@H][C@@H]%11O))[C@@H]O)[C@H]C5)C))))O)))\C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1 SDBITTRHSROXCY-OKFBFAQVSA-N CC1CCC2CC2CCC(C)C2CCCC2C1 CC1CCC2CC2CCC(O)C2CCCC2C1 C=C1CCC2CC2C=CC(=O)C2CCCC2C1 C=C(C)C;C/C(=C\C)C(=O)C;CO IMPPAT3_PHYID009421 CID_21155869 Epilupeol acetate epilupeol acetate CID_21155869 ZINC000008952058 CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C CC=O)O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1 ODSSDTBFHAYYMD-OZDORTEPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)OC;C=C(C)C IMPPAT3_PHYID009422 CID_57330980 Kaempferol 4-O-glucoside kaempferol-4'-o-glucoside CID_57330980 SCHEMBL10379367 OC[C@H]1OC(Oc2ccc(cc2)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOcccccc6))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1 AUCGRWHWAGXNQS-CXWQUDHASA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cOC(C)OC;coc;cO;c=O IMPPAT3_PHYID009423 CID_16760073 12-Deoxyphorbol-13,20-diacetate 12-deoxyphorbol-13,20-diacetate|12-deoxyphorbol-13,20-diacetate CID_16760073 CHEMBL1813584 CHEBI:69819 SCHEMBL12209637 CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C CC=O)OCC=C[C@H][C@H][C@@]C3C)C))OC=O)C)))C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1 NFSCEXJSMYPVGG-BACQOSNCSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 COC(C)=O;CC(=CC)C;CC(=O)OC;CO;CC1=CCCC1=O IMPPAT3_PHYID009424 CID_14562696 Lasiodiplodin lasiodiplodin|Lasiodiplodin CID_14562696 CHEMBL393258 ZINC000028875643 MolPort-039-337-135 COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 COcccO)ccc6C=O)O[C@@H]C)CCCCCCC%12 InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1 OKWRDLQBKAOJNC-LBPRGKRZSA-N CC1CCCCCCCCCC2CCCCC12 OC1OCCCCCCCCC2CCCCC21 O=C1OCCCCCCCCc2ccccc21 cOC;cO;cC(=O)OC IMPPAT3_PHYID009425 CID_5491795 Milimorin milimorin CID_5491795 ZINC000014644175 SCHEMBL5146598 COc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6)O))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O7/c1-22-8-2-3-9(10(18)6-8)16-15(21)14(20)13-11(19)4-7(17)5-12(13)23-16/h2-6,17-19,21H,1H3 FIIRWIFMLHSBSP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009426 CID_40567592 Nerifoliol nerifoliol|Nerifoliol CID_40567592 CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)C CC=CCC[C@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26-,28-,29+,30-/m1/s1 CAHGCLMLTWQZNJ-JCOWFARTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID009427 CID_161953 Jolkinolide A jolkinolide a|Jolkinolide A CID_161953 CHEMBL1982058 CHEBI:69825 ZINC000005766691 MolPort-039-338-482 O=C1OC2=C[C@@H]3[C@]4([C@@H](C2=C1C)O4)CC[C@H]1[C@@]3(C)CCCC1(C)C O=COC=C[C@@H][C@][C@@H]C6=C9C)))O3))CC[C@H][C@@]6C)CCCC6C)C InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1 OYXDHOVYZKWSRM-PHJMNMFVSA-N CC1CC2CC3C4CCCCC4CCC34CC4C2C1 OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 O=C1C=C2C(=CC3C4CCCCC4CCC34OC24)O1 CC1=C2C(=CC[C@]3(C)O[C@H]23)OC1=O IMPPAT3_PHYID009428 CID_102316539 Neriifolione neriifolione CID_102316539 CC(C(CCC(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)O)C CCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C))))))))O))C InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21-24,31H,3,8-18H2,1-2,4-7H3/t21-,22?,23+,24+,27-,28+,29-,30+/m1/s1 ZRDDQHIGRYPZAI-QWDDHMMQSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)C;CO IMPPAT3_PHYID009429 CID_13270010 1,2,3-tri-O-galloyl--d-glucose 1,2,3-tri-o-galloyl-d-glucose CID_13270010 OC[C@H]1OC(OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O OC[C@H]OCOC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27?/m1/s1 MACFXELYCBWKGT-KLAMQIOCSA-N CC(CC1CCCC(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CCOC(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CCOC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC(C)OC;cO;cC(=O)OC IMPPAT3_PHYID009430 CID_16167428 Prostratin A prostratin a CID_16167428 O=C(c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C55H34O34/c56-18-1-11(2-19(57)32(18)64)48(74)87-46-43-27(10-81-50(76)13-5-22(60)34(66)39(71)28(13)29-14(51(77)84-43)6-23(61)35(67)40(29)72)83-55(47(46)88-49(75)12-3-20(58)33(65)21(59)4-12)89-54(80)17-8-24(62)36(68)41(73)42(17)82-26-9-16-31-30-15(52(78)86-45(31)38(26)70)7-25(63)37(69)44(30)85-53(16)79/h1-9,27,43,46-47,55-73H,10H2/t27-,43-,46+,47-,55+/m1/s1 GCTGOPREYZERRE-MSRTUNQZSA-N CC(CC1C(CC(C)C2CCCCC2CC2CC3CC(C)C4CCCC5CC(C)C(C2)C3C54)CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1C(OC(O)C2CCCCC2OC2CC3OC(O)C4CCCC5OC(O)C(C2)C3C54)OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1C(OC(=O)c2ccccc2Oc2cc3oc(=O)c4cccc5oc(=O)c(c2)c3c54)OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)O[C@@H](C)OC;cO;cOc;c=O;coc;cC(=O)OC IMPPAT3_PHYID009431 CID_16132354 Rugosin A rugosin a CID_16132354 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccOcccccc6O))O))O)))C=O)O)))))ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)15-9-25(74-38-16(42(66)67)8-24(56)33(61)37(38)65)34(62)36(64)28(15)27-14(47(72)76-39)7-23(55)32(60)35(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1 OMQLRKHSGHBOQC-DQLQDYHGSA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1OC2COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4)ccc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC;cOc;cC(=O)O IMPPAT3_PHYID009432 CHEMSPIDER_4592796 Rugosin B Rugosin B OC1O[C@@H]2CO/C(=c\3/cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(/c3=C\3/[C@H](C(=O)O[C@H]2[C@@H]([C@H]1CC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)CC(=O)C(=C3O)O)O)O)/O OCO[C@@H]CO/C=c/ccOcccccc6O))O))O)))C=O)O)))))cc/c/6=C/[C@H]C=O)O[C@H]%15[C@@H][C@H]%19CC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))CC=O)C=C/6O))O)))))))O))O)))))/O InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-47,49-57,61,63H,5,7,9H2,(H,58,59)/b26-25-,40-13+/t12-,15-,24-,36-,37-,42?/m1/s1 KWQKJZVABPRNSB-JISORMQWSA-N CC1CCC2C(C1)C(C)CC1C(CCCC3CC(CC4CCCCC4)CCC32)CCC(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1 OC1CCC2C3CCC(OC4CCCCC4)CC3COCC3OCC(CC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C3OC(O)C2C1 O=C1C=CC2=c3ccc(Oc4ccccc4)cc3=COCC3OCC(CC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)C2C1 COC(O)C;COC;cOc;cO;cC(=O)O;COC(=O)C;cC(C)=O;cC(=O)OC;CC(O)=C(O)C(=O)C;CO IMPPAT3_PHYID009433 CID_16129626 Rugosin D rugosin d|Rugosin D CID_16129626 CHEMBL454004 CHEBI:8911 Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 LELFYNPFJFAEND-YLVKXZTISA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1OC2COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cOc IMPPAT3_PHYID009434 CID_16129738 Rugosin E rugosin e CID_16129738 O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O=C[C@@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))Occcccc6O))O))O)))C=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-71(109)24-13-39(54(98)58(102)45(24)44-22(72(110)118-61)10-35(86)52(96)57(44)101)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-70(108)21-9-34(85)50(94)55(99)42(21)43-23(73(111)120-63)11-36(87)51(95)56(43)100/h1-14,38,40-41,61-65,75,77-103H,15-16H2/t38-,40+,41-,61-,62-,63-,64+,65-,75+/m1/s1 FJVMRJWMETUPFP-AIGHVOLPSA-N CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CC(CC3CCCCC3C(C)CC3CC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC4C(CC(C)C4CCCCC4)C3CC(C)C3CCCCC3)CCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CC(OC3CCCCC3C(O)OC3OC4COC(O)C5CCCCC5C5CCCCC5C(O)OC4C(OC(O)C4CCCCC4)C3OC(O)C3CCCCC3)CCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2cc(Oc3ccccc3C(=O)OC3OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC4C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)ccc2-c2ccccc2C(=O)O1)c1ccccc1 CC=O;cC(=O)OC;cO;CO;cOc;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID009435 CID_14167342 Olean-18-en-3-ol, 3-acetate, (3beta)- Germanicol acetate CID_14167342 ZINC000034239748 SCHEMBL2851610 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24+,25-,26+,29-,30+,31-,32-/m1/s1 FKMDSFSBFAGDCK-SPFANWNTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID009436 CID_22364241 N-acetyldiaminobutyric acid n-acetyldiaminobutyric acid CID_22364241 SCHEMBL5596651 CCC(C(=O)O)(NC(=O)C)N CCCC=O)O))NC=O)C)))N InChI=1S/C6H12N2O3/c1-3-6(7,5(10)11)8-4(2)9/h3,7H2,1-2H3,(H,8,9)(H,10,11) IXNUDGNYEQZABZ-UHFFFAOYSA-N CC(=O)NC(C)(N)C(=O)O IMPPAT3_PHYID009437 CID_44144955 Olean-18-en-3-ol, acetate, (3beta)- germanicyl-acetate|Germanicyl acetate CID_44144955 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C32H54O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h22-26H,10-20H2,1-9H3/t22-,23?,24?,25-,26+,29-,30+,31-,32-/m1/s1 CKMSWXUYNUPNIS-AYXRHSCJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CC(=O)OC IMPPAT3_PHYID009438 CAS_64727-44-2 Epi-germanicyl-acetate epi-germanicyl-acetate CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C CC=O)O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24+,25-,26-,29-,30+,31-,32-/m1/s1 FKMDSFSBFAGDCK-YUEHGSFXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID009439 CID_5702546 Reciniferatoxin resiniferatoxin CID_5702546 CHEMBL17976 CHEBI:8809 ZINC000004262463 A5O6P1UL4I SCHEMBL17792942 COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 COcccccc6O))))CC=O)OCC=C[C@H][C@H]O[C@]O[C@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))[C@@H]C[C@@]8O7)C=C)C))))C))))Ccccccc6 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 DSDNAKHZNJAGHN-MXTYGGKSSA-N CC(CCC1CC2C(C)CCC2C23CCC4CC(CC5CCCCC5)(CC4C2C1)C3)CC1CCCCC1 OC(CC1CCCCC1)OCC1CC2C(O)CCC2C23CCC4OC(CC5CCCCC5)(OC4C2C1)O3 O=C(Cc1ccccc1)OCC1=CC2C3OC4(Cc5ccccc5)OC3CCC2(O4)C2C=CC(=O)C2C1 cOC;C[C@]1(OC)OCCO1;C=C(C)C;cO;COC(C)=O;CC(=CC)C;CO;CC1=CCCC1=O IMPPAT3_PHYID009440 CID_186697 [(3Ar,6as,7r,8r,10r,10ar,10bs)-3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3,3a,4,6a,7,8,9,10,10a,10b-decahydrobenzo[e]azulen-5-yl]methyl(3-hydroxy-5-methoxyphenyl)acetate proresiniferatoxin CID_186697 ZINC000161183654 COc1cc(CC(=O)OCC2=C[C@H]3[C@@H](OC(=O)Cc4ccccc4)[C@@](O)(C[C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)C(=C)C)cc(c1)O COcccCC=O)OCC=C[C@H][C@@H]OC=O)Ccccccc6)))))))))[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C)))))))))))ccc6)O InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3/t23-,29+,30-,34-,35-,36-,37-/m1/s1 DAZVCHHJEVMXLP-RGTVDHTPSA-N CC(CCC1CC2C(C)CCC2C2CCCC(CC(C)CC3CCCCC3)C2C1)CC1CCCCC1 OC(CC1CCCCC1)OCC1CC2C(O)CCC2C2CCCC(OC(O)CC3CCCCC3)C2C1 O=C(Cc1ccccc1)OCC1=CC2C(OC(=O)Cc3ccccc3)CCCC2C2C=CC(=O)C2C1 cOC;COC(C)=O;CC(=CC)C;CC(=O)OC;CO;CC1=CCCC1=O;C=C(C)C;cO IMPPAT3_PHYID009441 CID_18462001 Triacontan-3-one triacontan-3-one CID_18462001 SCHEMBL7612345 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC InChI=1S/C30H60O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)4-2/h3-29H2,1-2H3 JUGQNRZSTYMTEX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009442 CID_536571 Ingol 12-acetate ingol 12-acetate|ingol-12-acetate CID_536571 CC(=O)OC1C(C)C(=O)C23CC(C(C3(O2)C=C(C(C(C2C1C2(C)C)O)O)C)O)C CC=O)OCCC)C=O)CCCCC5O6)C=CCCCC%14C3C)C))))O))O))C))))O))C InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3 JFZZVNOEGLOJCR-UHFFFAOYSA-N CC1CCC2CC2CCCCC23CCCC12C3 OC1CCC2CC2CCCCC23CCCC12O3 O=C1CCC2CC2CCC=CC23CCCC12O3 COC(C)=O;CC(=O)C1(C)OC1(C)C=C(C)C;CO IMPPAT3_PHYID009443 CID_12443227 3-Epi-taraxerol epitaraxerol|epitaraxerol|Epitaraxerol|Epitaraxerol, 3- CID_12443227 CHEMBL470462 ZINC000040894975 MolPort-039-338-300 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1 GGGUGZHBAOMSFJ-VONAQYPGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID009444 CID_7420 3-Hydroxybenzoic acid 3-hydroxybenzoic acid|m-hydroxybenzoic acid CID_7420 CHEMBL65369 CHEBI:30764 ZINC000000388754 2ZFW40OJ7U SCHEMBL40078 MolPort-000-004-309 Oc1cccc(c1)C(=O)O Occcccc6)C=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID009445 CID_443650 Delphinidin 3-glucoside delphinidin-3-monoglucoside|delphinidin-3-o-glucoside|myrtillin-a|3-glucoside of delphinudin|Delphinidin-3-O-glucoside CID_443650 CHEMBL518846 CHEBI:31463 ZINC000004102354 8XEQ4P5O4Z SCHEMBL675416 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1 XENHPQQLDPAYIJ-PEVLUNPASA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID009446 CID_9918701 1-Desgalloyleugeniin 1-desgalloyleugeniin|1-desgalloyl eugeniin CID_9918701 CHEMBL450376 ZINC000008234336 O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 YKDNTEQLKGYZHT-JSAIFSMWSA-N CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO IMPPAT3_PHYID009447 CID_21146989 2,3-di-O-galloyl--d-glucose 2,3-di-o-galloyl-d-glucose CID_21146989 SCHEMBL5664340 OC[C@H]([C@H]([C@@H]([C@@H](OC(=O)c1cc(O)c(c(c1)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O OC[C@H][C@H][C@@H][C@@H]OC=O)cccO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O InChI=1S/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1 VMUAPFBVKYTMFJ-LTCOOKNTSA-N CC(CCCCC(C)C1CCCCC1)C1CCCCC1 OC(OCCOC(O)C1CCCCC1)C1CCCCC1 O=C(OCCOC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC;cO;CC=O IMPPAT3_PHYID009448 CID_442679 Eugeniin ellagitannin eugeniin|eugeniin|tellimagrandin iis|Eugeniin CID_442679 CHEMBL450745 CHEBI:4916 ZINC000169362758 SCHEMBL618554 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O=CcccO)ccc6)O))O)))))O[C@@H][C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H]O[C@H][C@H]6OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 JCGHAEBIBSEQAD-UUUCSUBKSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID009449 CID_101586336 2-[[(1S,9Z,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-5,7,9,11,13-pentaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid isomallotinic acid|Isomallotinic acid CID_101586336 O[C@@H]1[C@H]2COC(=O)C3(O)C(=C(C=C/C/3=C\3/C(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)(O)C(=C(O)C=C3)O)Oc1c(cc(c(c1O)O)O)C(=O)O)O O[C@@H][C@H]COC=O)CO)C=CC=C/C/6=C/CC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))O)C=CO)C=C/6)))O)))))))Occcccc6O))O))O)))C=O)O))))))O InChI=1S/C34H28O23/c35-13-3-1-11-12-2-4-17(54-24-10(28(46)47)7-16(38)20(40)22(24)42)27(45)34(12,52)31(49)53-8-18-21(41)25(56-32(50)33(11,51)26(13)44)23(43)30(55-18)57-29(48)9-5-14(36)19(39)15(37)6-9/h1-7,18,21,23,25,30,35-45,51-52H,8H2,(H,46,47)/b12-11-/t18-,21-,23-,25+,30+,33?,34?/m1/s1 VJSKKPRARRWCOI-QKCCTILRSA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 O=C(OC1CC2CC(COC(=O)C3C=C(Oc4ccccc4)C=CC3=C3C=CC=CC3C(=O)O2)O1)c1ccccc1 CO;COC(=O)C;cOC1=C(O)C/C(=C2/C=CC(O)=C(O)C2)C=C1;CC(=O)OC;cC(=O)O[C@@H](C)OC;cO;cC(=O)O IMPPAT3_PHYID009450 CID_16197487 Euphorbin G euphorbin g CID_16197487 Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]4[C@@H]([C@@H]3OC(=O)C3=CC(=O)C(C5(C3c3c(C(=O)O4)cc(c(c3O5)O)O)O)(O)O)OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=O)OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@@H]6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O InChI=1S/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)129-65-62-38(14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(74(114)127-62)8-33(90)51(99)57(42)105)126-80(67(65)131-70(110)17-3-28(85)48(96)29(86)4-17)134-78(118)25-11-35(92)53(101)60(108)61(25)124-37-12-23-44(59(107)55(37)103)43-21(9-34(91)52(100)58(43)106)75(115)130-66-63-39(15-123-73(23)113)125-79(133-71(111)18-5-30(87)49(97)31(88)6-18)68(66)132-76(116)22-10-36(93)54(102)64-45(22)46-24(77(117)128-63)13-40(94)81(119,120)82(46,121)135-64/h1-13,38-39,46,62-63,65-68,79-80,83-93,95-108,119-121H,14-15H2/t38-,39-,46?,62-,63-,65+,66-,67-,68+,79-,80+,82?/m1/s1 SGRWYYPNERHJAA-MTUQFVDBSA-N CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CC9CCC(C)C%10CCCCC%10C%10CCCCC%10C(C)CC9C(CC(C)C9CCCCC9)C8CC(C)C8CCCCC8)CCC7C7CCCCC7C(C)CC5C6CC(C)C(C1)C2C34 OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC6COC(O)C7CC(OC8CCCCC8C(O)OC8OC9COC(O)C%10CCCCC%10C%10CCCCC%10C(O)OC9C(OC(O)C9CCCCC9)C8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34 O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6OC7COC(=O)c8ccccc8-c8ccccc8C(=O)OC7C(OC(=O)c7ccccc7)C6OC(=O)c6ccccc6)ccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc5c3C2C(C1)O5)C(OC(=O)c1ccccc1)O4 cO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cOc;cC(=O)O[C@H](C)OC;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC IMPPAT3_PHYID009451 CID_16133928 Euphorbin H euphorbin h CID_16133928 OC1C2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)OC4OC5COC(=O)c6cc(O)c(c(c6-c6c(C(=O)OC5C(C4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)cc(O)c(c6O)O)O)O)c(c(c3-c3c(C(=O)OC1C(C(O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O OCCCOC=O)cccOcccccc6O))O))O)))C=O)OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))ccc6-ccC=O)OC%16CCO%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-55-34(13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-18(64(99)107-55)8-29(76)43(83)49(36)89)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-19(9-30(77)44(84)50(37)90)65(100)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,47,53,55-58,67-93H,12-13H2 WDWBAQMVBNTSLS-UHFFFAOYSA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 O=C(OC1CC2CC(COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)O2)O1)c1ccccc1 CO;cC(=O)OC;cOc;cO;cC(=O)OC(C)OC IMPPAT3_PHYID009452 CID_44257574 7,3',4'-Trihydroxyflavone 7-glucoside 4-trihydroxy flavone-7-glycoside CID_44257574 OCC1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6)occc6=O)))cccccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2/t17?,18-,19+,20?,21-/m1/s1 IVCZEZUJCMWBBR-LZNFGNRXSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID009453 CID_162824 Resiniferonol resiniferonol CID_162824 CHEMBL521374 CHEBI:8810 ZINC000004097943 OCC1=C[C@H]2[C@@H](O)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)C(=C)C OCC=C[C@H][C@@H]O)[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1 XJOIANWCBZYENR-IXUTXISSSA-N CC1CCC2C1CCCC1CCCCC12 OC1CCC2C1CCCC1CCCCC12 O=C1C=CC2C1CC=CC1CCCCC12 CO;CC(=CC)C;CC1=CCCC1=O;C=C(C)C IMPPAT3_PHYID009454 CAS_73030-15-6 Euphorbinol euphorbinol CC(C(=C)C)CCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C CCC=C)C))CCCCCCCC5C)CCC=C6CCCC6C)CCCC6C)C))O)))))))))))))C)))))C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h21-23,26-27,32H,1,10-19H2,2-9H3 COEAYBCRVYIVFL-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID009455 CID_3035003 12-Deoxyphorbol-13-isobutyrate-20-acetate 12-deoxyphorbol-13-isobutyrate-20-acetate CID_3035003 CHEMBL486418 ZINC000033650318 SCHEMBL15423110 CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C(C)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C CC=O)OCC=C[C@H][C@H][C@@]C3C)C))OC=O)CC)C))))C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m1/s1 MTXOHECJOIIIJM-PHFLZNSYSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 COC(C)=O;CC(=CC)C;CC(=O)OC;CO;CC1=CCCC1=O IMPPAT3_PHYID009456 CID_6453474 12,20-Dideoxyphorbol-13-isobutyrate 12,20-dideoxyphorbol-13-isobutyrate CID_6453474 ZINC000034064285 O=C(C(C)C)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(C)C[C@]1([C@H]3C=C(C1=O)C)O)O O=CCC)C))O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CC)C[C@][C@H]7C=CC5=O))C))))O))))))O InChI=1S/C24H34O5/c1-12(2)20(26)29-23-11-15(5)24(28)16(18(23)21(23,6)7)8-13(3)10-22(27)17(24)9-14(4)19(22)25/h8-9,12,15-18,27-28H,10-11H2,1-7H3/t15-,16+,17-,18-,22-,23+,24-/m1/s1 BXSZDBKFCLUDHC-LPXZGXEUSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CC(=O)OC;CC(=CC)C;CC1=CCCC1=O;CO IMPPAT3_PHYID009457 CID_101768934 Euphorginol euphorginol CID_101768934 O[C@H]1C[C@@]2(C)C3=CC[C@@]4([C@H]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)CC(CC4)(C)C)C O[C@H]C[C@@]C)C=CC[C@@][C@H][C@H]6CC[C@@H]%10[C@@][C@@H]%14CC)C)CCC6)))))C))))))CCCC6))C)C))))C InChI=1S/C29H48O/c1-25(2)15-16-27(5)14-11-20-19(21(27)17-25)9-10-23-28(6)13-8-12-26(3,4)24(28)22(30)18-29(20,23)7/h11,19,21-24,30H,8-10,12-18H2,1-7H3/t19-,21-,22-,23+,24-,27-,28+,29-/m0/s1 JODOMONSUPBWHC-POQDVTCNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID009458 CHEMSPIDER_10270930 Euphorcinol Euphorcinol O[C@H]1CC[C@@H]([C@@]2([C@@H]1[C@]1(C)CC[C@@]3([C@]([C@H]1CC2)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C)C)C)C O[C@H]CC[C@@H][C@@][C@@H]6[C@]C)CC[C@@][C@][C@H]6CC%10)))C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))C))C InChI=1S/C30H52O/c1-20-9-10-21(31)24-27(20,5)12-11-22-28(24,6)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 IGDXQFIAOCIECM-YBTMEFRXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO IMPPAT3_PHYID009459 CID_101596840 Taraxeric acid taraxerin CID_101596840 ZINC000238756510 OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C)C OC=O)[C@@]C)CCC[C@][C@H]6CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCCC6))C)C))))C)))))C)))))C)))))C InChI=1S/C30H48O2/c1-25(2)17-18-26(3)14-9-20-28(5)15-11-22-27(4,12-8-13-30(22,7)24(31)32)21(28)10-16-29(20,6)23(26)19-25/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23-,26+,27-,28+,29-,30+/m1/s1 YLGLWGMWMFYWEM-KEGDBEESSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CC(=O)O;CC=C(C)C IMPPAT3_PHYID009460 CID_472762 Isoeuphol isoeuphoral CID_472762 ZINC000006491670 CC(=CCC[C@H](C1=C2CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C CC=CCC[C@H]C=CCC[C@H][C@@][C@@]6CC9))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24+,25-,26+,28+,29-,30-/m1/s1 ISSSGGUZUSDMCE-HDOMBLFPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCC3C4CCCCC4CCC3C2CC1 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID009461 CID_5371269 9a-(Acetyloxy)-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-E]azulen-9-yl (2E,4E)-2,4-octadienoate 12-o-(2z)(4e)-octadienoyl-4-deoxyphorbol-13-acetate CID_5371269 CCC/C=C/C=C/C(=O)OC1C(C)C2(O)C3C=C(C(=O)C3CC(=CC2C2C1(OC(=O)C)C2(C)C)CO)C CCC/C=C/C=C/C=O)OCCC)CO)CC=CC=O)C5CC=CC%10CC%14OC=O)C)))C3C)C))))))CO))))))C InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11+ ALKHEZOKTHCOBM-HULFFUFUSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 CO;C/C=C/C=C/C(=O)OC;CC1=CCCC1=O;CC=C(C)C;COC(C)=O IMPPAT3_PHYID009462 CID_5459844 Triacetate triacetate CID_5459844 CHEBI:16558 ZINC000100066217 SCHEMBL28887 CC(=O)CC(=O)CC(=O)O CC=O)CC=O)CC=O)O InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10) ILJSQTXMGCGYMG-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID009463 CID_129316951 Cycloart-25-ene-3beta,24-diol cycloart-25-en-3beta, 24-diol|cycloart-25-ene-3beta,24-diol CID_129316951 CC(=C)C(CCC([C@@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(C2(C)C)O)C)C)O CC=C)CCCC[C@@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCCC6C)C))O)))))))))))))C)))))C))))O InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20?,21-,22?,23-,24-,25?,27+,28-,29+,30-/m0/s1 MHGLNDDJLDJDBG-GQRMPXKBSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID009464 CID_6440563 2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))- 12-o-tigloyl-4-deoxyphorbol-13-isobutyrate CID_6440563 C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2C2C1(O)C2(C)C)COC(=O)C(C)C)C)\C C/C=C/C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5CC=C[C@H]%10CC%14O)C3C)C))))))COC=O)CC)C)))))))))C)))))))))\C InChI=1S/C29H40O7/c1-9-15(4)26(32)36-24-17(6)28(33)20-10-16(5)22(30)19(20)11-18(13-35-25(31)14(2)3)12-21(28)23-27(7,8)29(23,24)34/h9-10,12,14,17,19-21,23-24,33-34H,11,13H2,1-8H3/b15-9+/t17-,19+,20-,21+,23?,24-,28+,29?/m1/s1 PZEFJBMBOROTSB-YGZHYBRXSA-N CC1CCC2C1CCCC1C3CC3CCC21 OC1CCC2C1CCCC1C3CC3CCC21 O=C1C=CC2C1CC=CC1C3CC3CCC21 C/C=C(\C)C(=O)OC;CO;CC1=CCCC1=O;CC(C)=CC;COC(C)=O IMPPAT3_PHYID009465 CID_24763247 Euryanoside euryanoside|Euryanoside CID_24763247 CHEMBL1702895 CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CC=O)OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H32O15/c1-11-22(34)24(36)26(38)28(40-11)44-27-25(37)23(35)20(10-39-12(2)30)43-29(27)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1 XWKQNYZOJMXAQE-LUPQTMGSSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3OCCCC3OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3OCCCC3OC3CCCCO3)c12 CO;CO[C@@H](C)OC;COC(C)=O;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID009466 CID_538954 4,4,8-Trimethyl-non-7-en-2-one 4, 4, 8-trimethyl-non-7-en-2-one CID_538954 CC(=CCCC(CC(=O)C)(C)C)C CC=CCCCCC=O)C)))C)C)))))C InChI=1S/C12H22O/c1-10(2)7-6-8-12(4,5)9-11(3)13/h7H,6,8-9H2,1-5H3 AFTMGFUCSPVUSF-UHFFFAOYSA-N CC(C)=O;CC=C(C)C IMPPAT3_PHYID009467 CID_31287 1-(2-Butoxyethoxy)-2-propanol 1-(2-butoxyethoxy)- 2-propanol CID_31287 278Y96Q13O SCHEMBL232613 CCCCOCCOCC(O)C CCCCOCCOCCO)C InChI=1S/C9H20O3/c1-3-4-5-11-6-7-12-8-9(2)10/h9-10H,3-8H2,1-2H3 NPMRPDRLIHYOBW-UHFFFAOYSA-N CO;COC IMPPAT3_PHYID009468 CID_68126 3,4-Dimethoxytoluene 3, 4-dimethoxytoluene|3,4-dimethoxytoluene CID_68126 CHEMBL273904 ZINC000012358773 349X0G2SSF SCHEMBL12518 MolPort-002-497-982 COc1cc(C)ccc1OC COcccC)ccc6OC InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 GYPMBQZAVBFUIZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID009469 CID_7041 2,6-Dimethoxyphenol 2,6-dimethoxyphenol|2, 6-dimethoxyphenol|syringol CID_7041 CHEMBL109652 CHEBI:955 ZINC000000154666 4UQT464H8K SCHEMBL156388 MolPort-001-769-143 COc1cccc(c1O)OC COcccccc6O))OC InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 KLIDCXVFHGNTTM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID009470 CID_12784 Pentamethylbenzene pentamethylbenzene CID_12784 CHEBI:38998 ZINC000001577075 H6JLD3AI98 SCHEMBL120101 MolPort-001-779-964 Cc1cc(C)c(c(c1C)C)C CcccC)ccc6C))C))C InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3 BEZDDPMMPIDMGJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID009471 CID_5372637 1H-Indene, 1-ethylidene- 1-ethylidene-1h-indene CID_5372637 ZINC000104833920 SCHEMBL7942059 C/C=C/1\C=Cc2c1cccc2 C/C=C\C=Ccc\5cccc6 InChI=1S/C11H10/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2-8H,1H3/b9-2+ HNZQPQACDDJLTD-XNWCZRBMSA-N CC1CCC2CCCCC12 CC1CCC2CCCCC12 C=C1C=Cc2ccccc21 C/C=C1\C=Ccc1 IMPPAT3_PHYID009472 CID_12462 1,2,3-Trimethoxybenzene 1, 2, 3-trimethoxybenzene CID_12462 CHEBI:86529 ZINC000000152503 MRE1O894FG SCHEMBL151213 MolPort-001-761-442 COc1c(OC)cccc1OC COccOC))cccc6OC InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CRUILBNAQILVHZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID009473 CID_297360 4-Methoxy-2,3,6-trimethylphenol 4-methoxy-2, 3, 6-trimethylphenol CID_297360 ZINC000001673653 MolPort-022-895-850 COc1cc(C)c(c(c1C)C)O COcccC)ccc6C))C))O InChI=1S/C10H14O2/c1-6-5-9(12-4)7(2)8(3)10(6)11/h5,11H,1-4H3 SJIRRMZHJWPOCJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID009474 CID_8456 2-tert-Butyl-4-methoxyphenol 3-tert-butyl-4-hydroxyanisole CID_8456 CHEMBL192451 CHEBI:76358 ZINC000000001080 62RAC24292 SCHEMBL35535 MolPort-001-790-885 COc1ccc(c(c1)C(C)(C)C)O COcccccc6)CC)C)C)))O InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 MRBKEAMVRSLQPH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID009475 CID_595401 1s,4R,7R,11R-1,3,4,7-Tetramethyltricyclo[5.3.1.0(4,11)]undec-2-en-8-one 1s, 4r, 7r, 11r-1, 3, 4, 7-tetramethyltricyclo[5.3.1.0(4, 11)] undec-2-en-8-one CID_595401 O=C1CCC2(C3C1(C)CCC3(C)C(=C2)C)C O=CCCCCC6C)CCC5C)C=C8)C)))))))C InChI=1S/C15H22O/c1-10-9-13(2)6-5-11(16)15(4)8-7-14(10,3)12(13)15/h9,12H,5-8H2,1-4H3 DLQLSDBJZVQCLE-UHFFFAOYSA-N CC1CCC2CCC3CCC1C23 OC1CCC2CCC3CCC1C23 O=C1CCC2C=CC3CCC1C23 CC(=O)C;CC=C(C)C IMPPAT3_PHYID009476 CID_101129808 Longilene peroxide longilene peroxide CID_101129808 C[C@H]([C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C C[C@H][C@H]CC[C@H]O5)[C@H]CC[C@@H]O5)[C@@H]CC[C@@H]O5)[C@H]C/C=C/CO)C)C)))))C))))))))))))))C/C=C/CO)C)C InChI=1S/C28H48O5/c1-19(9-7-17-27(3,4)29)21-11-13-23(31-21)25-15-16-26(33-25)24-14-12-22(32-24)20(2)10-8-18-28(5,6)30/h7-8,17-26,29-30H,9-16H2,1-6H3/b17-7+,18-8+/t19-,20-,21+,22+,23-,24-,25+,26+/m0/s1 JKCKDVJGGOMNHE-WBMRNAERSA-N C1CCC(C2CCC(C3CCCC3)C2)C1 C1COC(C2CCC(C3CCCO3)O2)C1 C1COC(C2CCC(C3CCCO3)O2)C1 COC;C/C=C/C;CO IMPPAT3_PHYID009477 CID_44257579 evolvuside B evolvuside b CID_44257579 OCC1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6)occc6=O)))cccO)ccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10-11(23)6-14(31-15(10)5-9)8-3-12(24)17(26)13(25)4-8/h1-6,16,18-22,24-29H,7H2/t16?,18-,19+,20?,21-/m1/s1 GOOORDFPBKMNLH-NFRVFMFJSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID009478 CID_88708 Gentiopicroside gentiopicrin|gentiopicroside|Gentiopicrin|Gentiopicroside CID_88708 CHEMBL508320 CHEBI:5321 ZINC000004098340 0WE09Z21RC SCHEMBL154304 MolPort-001-741-025 C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=CC6=CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 DUAGQYUORDTXOR-GPQRQXLASA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCC=C2CC(OC3CCCCO3)OC=C12 C=CC;CO[C@@H](O[C@H]1CC2=CCOC(=O)C2=CO1)C;CO IMPPAT3_PHYID009479 CID_5378566 2',4,4',6'-Tetramethoxychalcone 2',4',6',4-tetramethoxychalcone|2',4',6',4-tetramethoxy-chalcone CID_5378566 CHEMBL32339 ZINC000004100765 SCHEMBL633215 MolPort-003-803-649 COc1ccc(cc1)/C=C/C(=O)c1c(OC)cc(cc1OC)OC COcccccc6))/C=C/C=O)ccOC))cccc6OC))))OC InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+ JQNMAEHFTQBROH-JXMROGBWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O IMPPAT3_PHYID009480 CID_52952432 Nahagenin nahagenin CID_52952432 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]13[C@H]2[C@H](C)[C@](CC1)(OC3=O)C)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@H]6[C@H]C)[C@]CC6))OC6=O)))C))))))))))))C)))))C InChI=1S/C30H48O4/c1-18-23-19-7-8-21-25(2)11-10-22(32)26(3,17-31)20(25)9-12-28(21,5)27(19,4)13-15-30(23)16-14-29(18,6)34-24(30)33/h18-23,31-32H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,25-,26-,27+,28+,29-,30+/m0/s1 FZCYLMSZZKTPOH-JOBMCSGYSA-N CC1CC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 OC1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 CO;COC(=O)C IMPPAT3_PHYID009481 CID_101672365 7beta-Hydroxyfagonene 7β-hydroxyfagonene CID_101672365 ZINC000238771324 OC[C@H]([C@@]1(C)CC[C@]2([C@H](C1)[C@@H](O)C[C@]1([C@@H]2CCC=C1C)C)C)O OC[C@H][C@@]C)CC[C@][C@H]C6)[C@@H]O)C[C@][C@@H]6CCC=C6C))))))C)))))C)))))O InChI=1S/C20H34O3/c1-13-6-5-7-16-19(3)9-8-18(2,17(23)12-21)10-14(19)15(22)11-20(13,16)4/h6,14-17,21-23H,5,7-12H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1 HMVFDPGLOYWHCR-MXURRZRCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2CCC3CCCCC3C2CC1 CO;CC=C(C)C IMPPAT3_PHYID009482 CID_5748562 Herbacetin 3,7,8-trimethyl ether herbacetin-3,7,8-trimethyl ether CID_5748562 CHEMBL165890 ZINC000014645229 COc1c(oc2c(c1=O)c(O)cc(c2OC)OC)c1ccc(cc1)O COccoccc6=O))cO)ccc6OC)))OC))))))))cccccc6))O InChI=1S/C18H16O7/c1-22-12-8-11(20)13-14(21)18(24-3)15(25-17(13)16(12)23-2)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 IUKBSFKDMZKGMT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID009483 CID_9840967 fagopyritol A1 fagopyritol a1 CID_9840967 OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6+,7+,8-,9+,10-,11?,12-/m1/s1 VCWMRQDBPZKXKG-FDYPKGGJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1CCC(OC2CCCCO2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009484 CID_10278846 fagopyritol A2 fagopyritol a2 CID_10278846 CHEBI:175874 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@H](O)[C@@H](O)C([C@@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9?,10+,11+,12-,13+,14-,15-,16?,17+,18-/m1/s1 MWNCPUNLDATDBW-ARZGVUSQSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009485 CAS_122170-66-5 Aromadendrin-3-o-beta-galactoside aromadendrin-3-o-beta-galactoside OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19-,20+,21+/m1/s1 VWBWQPAZMNABMR-DTRMRLESSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 CO;CO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID009486 CID_36283 3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide 3,4-dihydroxy-2-piperidinomethanol CID_36283 ZINC000001565245 SCHEMBL61778 O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1 O[C@@H]cccccc6)O))O)))))[C@H]CCCCN6 InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m1/s1 IYMMESGOJVNCKV-SKDRFNHKSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCN2)CC1 c1ccc(CC2CCCCN2)cc1 CO;cO;CNC IMPPAT3_PHYID009487 CID_101642997 Pyrosaccharopine (2s,2s)-pyrosaccharopine CID_101642997 ZINC000014684305 N[C@H](C(=O)O)CCCCN1C(=O)CC[C@H]1C(=O)O N[C@H]C=O)O))CCCCNC=O)CC[C@H]5C=O)O InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1 KZGLERZNBKMMPP-YUMQZZPRSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 CN;CC(=O)O;CC(=O)N(C)C IMPPAT3_PHYID009488 CID_10414856 3,8'-Biapigenin 1(3)-11(8)-biapigenin|4,4,5,5,7,7-hexahydroxy-3,8-biflavone CID_10414856 CHEMBL515252 ZINC000017545581 SCHEMBL617814 MolPort-001-740-567 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O Occcccc6))ccc=O)cco6)cccc6O)))O))ccoccc6=O))cO)ccc6)O)))))))cccccc6))O InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H IQAMTZLKUHMPPE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 O=c1c(-c2cccc3c(=O)cc(-c4ccccc4)oc23)c(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID009489 CID_441674 Cyanidin 3-O-rutinoside cyanidin 3-o-rutinoside|cyanidin-3-o-rutinoside CID_441674 CHEMBL505251 CHEBI:28064 ZINC000004097715 OR49FC491X SCHEMBL410529 Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)[o+]ccc6)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 USNPULRDBDVJAO-FXCAAIILSA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 cO;CO;c[o+]c;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID009490 CID_443055 24-epi-Brassinolide epibrassinolide|Epibrassinolide, 24-|24-epi-brassinolide|24-epibrassinolide CID_443055 CHEMBL563853 CHEBI:27722 ZINC000008234373 SCHEMBL1614884 MolPort-003-941-243 O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@@H](C(C)C)C)O O[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6COC=O)[C@@H][C@]7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))[C@@H][C@@H]CC)C))C))O InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 IXVMHGVQKLDRKH-QHBHMFGVSA-N CC1CCC2C3CCCC3CCC2C2CCCCC12 OC1OCC2C3CCCC3CCC2C2CCCCC12 O=C1OCC2C3CCCC3CCC2C2CCCCC12 CO;COC(=O)C IMPPAT3_PHYID009491 CID_5488537 Dtxsid40993184 fagopyrine CID_5488537 Oc1c(C2CCCCN2)c(O)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(O)c(C2CCCCN2)c(c3C(=O)c2c1c4c(C)cc2O)O)C OccCCCCCN6))))))cO)ccc6C=O)ccO)cccc6c%10ccc%14cO)cCCCCCN6))))))cc6C=O)cc%10c%14cC)cc6O)))))))))O))))))))))C InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 ROFJUMITFMRBRF-UHFFFAOYSA-N CC1C2CCCC3C4CCCC5C(C)C6CC(C7CCCCC7)CC7C8CC(C9CCCCC9)CC1C8C(C23)C(C54)C67 OC1C2CCCC3C4CCCC5C(O)C6CC(C7CCCCN7)CC7C8CC(C9CCCCN9)CC1C8C(C23)C(C54)C67 O=c1c2cccc3c4cccc5c(=O)c6cc(C7CCCCN7)cc7c8cc(C9CCCCN9)cc1c8c(c23)c(c54)c67 cO;CNC;c=O IMPPAT3_PHYID009492 CID_10283250 fagopyritol A3 fagopyritol a3 CID_10283250 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC4[C@H](O)[C@@H](O)C([C@@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14+,15+,16-,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1 XCUQINBMYSWRHJ-GEDKGALZSA-N C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCCC4)C3)C2)CC1 C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009493 CID_9906026 fagopyritol B1 fagopyritol b1 CID_9906026 OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@@H]O)[C@H]O)C[C@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7-,8+,9+,10-,11?,12-/m1/s1 VCWMRQDBPZKXKG-KZMAIVIWSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1CCC(OC2CCCCO2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009494 CID_9957786 fagopyritol B2 fagopyritol b2 CID_9957786 CHEBI:175870 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@@H](O)[C@H](O)C([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@@H]O)[C@H]O)C[C@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9?,10-,11-,12+,13+,14-,15-,16?,17+,18-/m1/s1 MWNCPUNLDATDBW-CFOWMNCWSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009495 CID_9896047 fagopyritol B3 fagopyritol b3 CID_9896047 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC4[C@@H](O)[C@H](O)C([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@@H]O)[C@H]O)C[C@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14-,15-,16+,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1 XCUQINBMYSWRHJ-FHDDMTLJSA-N C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCCC4)C3)C2)CC1 C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 CO;CO[C@H](C)OC IMPPAT3_PHYID009496 CID_6443992 Swertiamacroside swertiamacroside|Swertiamacroside CID_6443992 ZINC000070454454 O=C(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))/C=C/cccccc6)O))O InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 VMCOATNLXZKVSB-JRQIJAMCSA-N CC(CCC1CCCCC1)CC1CCCC(CCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCCC(COC2CCCCO2)O1 O=C(C=Cc1ccccc1)OC1CCCC(COC2CCCCO2)O1 c/C=C/C(=O)O[C@@H](C)OC;cO;CO[C@@H](C)OC;CO IMPPAT3_PHYID009497 CID_72732 alpha-Lapachone alpha-lapachone CID_72732 CHEMBL441441 ZINC000001628348 VPE3AOX9QV SCHEMBL102553 MolPort-001-846-255 O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2 O=CC=CCCCO6)C)C))))C=O)cc6cccc6 InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 PJWHOPKRRBUSDH-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2OCCCC12 O=C1C2=C(OCCC2)C(=O)c2ccccc21 COC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID009498 CID_3885 beta-Lapachone lapachone, beta-|Lapachone, beta-|β-lapachone|beta-lapachone CID_3885 CHEMBL15192 CHEBI:10429 ZINC000001531790 6N4FA2QQ6A SCHEMBL107042 MolPort-003-946-081 O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 O=CC=COCCC6))C)C)))ccC6=O))cccc6 InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 QZPQTZZNNJUOLS-UHFFFAOYSA-N CC1C(C)C2CCCCC2C2CCCCC12 OC1C(O)C2CCCOC2C2CCCCC12 O=C1C(=O)c2ccccc2C2=C1CCCO2 COC1=C(C)C(=O)C(=O)cc1 IMPPAT3_PHYID009499 CID_72734 Dehydro-alpha-lapachone dehydro-alpha-lapachone|xyloidone|Dehydro-alpha-lapachone|Dehydro-α-lapachone|dehydro-α-lapachone CID_72734 CHEMBL272253 ZINC000000338411 305WY61CUF SCHEMBL3617968 MolPort-001-796-602 O=C1C2=C(C=CC(O2)(C)C)C(=O)c2c1cccc2 O=CC=CC=CCO6)C)C))))C=O)cc6cccc6 InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3 OWFHAMHRUCUSRM-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2OCCCC12 O=C1C2=C(OCC=C2)C(=O)c2ccccc21 O=C1ccC(=O)C2=C1C=CCO2 IMPPAT3_PHYID009500 CID_225687 Amyrin,beta amyrin,beta CID_225687 OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C)C)C.CC1CCC2(C(C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C)))))))))C)))))C.CCCCCCC6C))C=CCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C InChI=1S/2C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8;1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3;9,21-24,31H,10-19H2,1-8H3 KLPLVBZXFRYHBV-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID009501 CID_6442730 Acidissiminin acidissimin CID_6442730 CHEBI:176282 CCCCCCCCCCCCCCCCCC(=O)OC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)CC=C(C)C CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CC=CC)C InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+ AKRJIIVORCSJLA-LAWMERGMSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 cC(=O)NC;CC=C(C)C;COC(C)=O;C/C=C(/C)C;cOC IMPPAT3_PHYID009502 CID_14506785 Acidissiminol acidissiminol CID_14506785 CC(=CCC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)O)C CC=CCC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))O))))C InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+ FDTDKBQVKSHHIE-CAPFRKAQSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 CC=C(C)C;C/C=C(/C)C;cOC;cC(=O)NC;CO IMPPAT3_PHYID009503 CID_577614 N-[2-(4-Hydroxyphenyl)ethyl]benzamide n-benzoyltyramine CID_577614 CHEMBL152297 ZINC000012343956 SCHEMBL5594655 Oc1ccc(cc1)CCNC(=O)c1ccccc1 Occcccc6))CCNC=O)cccccc6 InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18) MUCNBPCTSRYLCB-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 cO;cC(=O)NC IMPPAT3_PHYID009504 CID_14259006 9,16-Dihydroxyhexadecanoic acid 9,16-dihydroxyhexadecanoic acid CID_14259006 SCHEMBL6838371 OCCCCCCCC(CCCCCCCC(=O)O)O OCCCCCCCCCCCCCCCC=O)O)))))))))O InChI=1S/C16H32O4/c17-14-10-6-2-4-8-12-15(18)11-7-3-1-5-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20) XSIHTLJPWOWWPE-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID009505 CID_14259007 10,20-Dihydroxyeicosanoic acid 10,20-dihydroxyicosanoic acid|Eicosanoic acid, 10,20-dihydroxy|10,20-dihydroxyeicosanoic|10,20-dihydroxyeicosanoic acid CID_14259007 CHEBI:172568 OCCCCCCCCCCC(CCCCCCCCC(=O)O)O OCCCCCCCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C20H40O4/c21-18-14-10-6-2-1-3-7-11-15-19(22)16-12-8-4-5-9-13-17-20(23)24/h19,21-22H,1-18H2,(H,23,24) RIIQXYZWFWMFSB-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID009506 CHEBI_50361 Ketolactone ketolactone CC1=CC(=O)c2c1cc1-c(cc2C)oc(=O)c1C CC=CC=O)cc5cc-ccc7C)))oc=O)c5C InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3 VNKUJZXHKKCWCV-UHFFFAOYSA-N CC1CC2CCC3C(C)CCC3CC2C1 OC1CC2CC3CCC(O)C3CCC2O1 O=C1C=Cc2cc3cc(=O)oc-3ccc21 CC1=CC(=O)cc1;coc;c=O IMPPAT3_PHYID009507 CID_14077805 Dihydrosuberenol dihydrosuberenol CID_14077805 CHEBI:174459 ZINC000014455177 COc1cc2oc(=O)ccc2cc1CCC(O)(C)C COcccoc=O)ccc6cc%10CCCO)C)C InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3 YCIWLTLAWPAWSP-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CO;cOC;coc;c=O IMPPAT3_PHYID009508 CID_24798696 (1E,6Z)-gamma-humulene isohumulene|Isohumulene CID_24798696 CHEBI:49297 ZINC000059778342 C=C1CC/C=C(\C)/CCCC(/C=C\1)(C)C C=CCC/C=C\C)/CCCC/C=C\%11))C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+ FNXUOGPQAOCFKU-GNEBIQABSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1C=CCCCCC=CCC1 C=C(C)/C=C\C;C/C=C(\C)C IMPPAT3_PHYID009509 CID_5314180 3-(4-Methoxyphenyl)-2-propen-1-ol p-methoxycinnamyl alcohol CID_5314180 CHEMBL4170861 ZINC000001633876 SCHEMBL1278751 MolPort-005-982-954 OC/C=C/c1ccc(cc1)OC OC/C=C/cccccc6))OC InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+ NYICIIFSBJOBKE-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C;cOC IMPPAT3_PHYID009510 CID_11896611 Ferulin ferulin|Ferulin CID_11896611 ZINC000004672269 C[C@@H]1C(=O)O[C@@H]2[C@@H]1C=C1C(=CC(=O)C1=C(C2)C)C C[C@@H]C=O)O[C@@H][C@@H]5C=CC=CC=O)C5=CC%10)C)))))C InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11+,13-/m0/s1 FRBORWNVTCITAQ-NDMJEZRESA-N CC1CC2CCC3C(C)CCC3CC2C1 OC1CC2CC3CCC(O)C3CCC2O1 O=C1CC2C=C3C=CC(=O)C3=CCC2O1 COC(=O)C;CC1=CC(=O)C(=C(C)C)C1=CC IMPPAT3_PHYID009511 CID_129855576 (r)-2-Butyl-1-propenyl disulphide (r)-2-butyl-1-propenyl disulphide CID_129855576 CCCC/C(=C/SS/C=C(\CCCC)/C)/C CCCC/C=C/SS/C=C\CCCC))))/C))))))/C InChI=1S/C14H26S2/c1-5-7-9-13(3)11-15-16-12-14(4)10-8-6-2/h11-12H,5-10H2,1-4H3/b13-11-,14-12+ SEMSNUQKIWOUNK-HEEUSZRZSA-N C/C(C)=C\SS/C=C(/C)C IMPPAT3_PHYID009512 CID_91750142 2-Butyl methyl trisulphide 2-butyl methyl trisulphide|2- butyl methyl trisulphide|2-butylmethyl trisulphide CID_91750142 CSSSC(CC)C CSSSCCC))C InChI=1S/C5H12S3/c1-4-5(2)7-8-6-3/h5H,4H2,1-3H3 SIUGIGZNLAXXRJ-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID009513 CID_131751507 7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one asacoumarin a CID_131751507 C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC(/C=C(\C(CC=C(C)C)O)/C)O C/C=C\COcccccc6)oc=O)cc6))))))))))))/CC/C=C\CCC=CC)C))))O))/C)))O InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14- NFXNEAJDYTXPLG-FPMGOWAVSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(\C)C;cOC;coc;c=O;CC=C(C)C;CO IMPPAT3_PHYID009514 CID_3037129 3-[(1R,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid galbanic acid|asacoumarin b CID_3037129 ZINC000005533363 OC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C OC=O)CC[C@@H]C=CC)C))CC[C@@H][C@]6C)COcccccc6)oc=O)cc6))))))))))))C InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20+,24-/m0/s1 CVWWNYPTZYQCSE-GANZUKCXSA-N CC1CCCC(CCC2CCC3CCC(C)CC3C2)C1 CC1CCCC(COC2CCC3CCC(O)OC3C2)C1 C=C1CCCC(COc2ccc3ccc(=O)oc3c2)C1 CC(=O)O;CC(C)=C(C)C;cOC;coc;c=O IMPPAT3_PHYID009515 CID_131751454 Assafoetidin assafoetidin|assafoetidin CID_131751454 C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/CCC1=C(C)CCC(C1(C)C)O C/C=C/COcccccc6)oc=O)cc6))))))))))))/CCC=CC)CCCC6C)C))O InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13- FDKWXRYTMNZMOF-SSZFMOIBSA-N CC1CCC2CCC(CCCCCCC3CCCCC3)CC2C1 OC1CCC2CCC(OCCCCCC3CCCCC3)CC2O1 O=c1ccc2ccc(OCC=CCCC3=CCCCC3)cc2o1 C/C=C(/C)C;cOC;coc;c=O;CC(=C(C)C)C;CO IMPPAT3_PHYID009516 CAS_67779-56-0 Ferocolicin ferocolicin CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C(=O)C=C([C@@H]2COc1ccc2c(c1)oc(=O)cc2)C)C CC=O)O[C@@H]CC[C@][C@H]C6C)C))C=O)C=C[C@@H]6COcccccc6)oc=O)cc6))))))))))))C)))))C InChI=1S/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22+,24-,26+/m0/s1 TXEAVXYHQMQTHQ-KHONARIJSA-N CC1CCC2CCC(CCC3CCC(C)C4CCCCC34)CC2C1 OC1CCC2CCC(OCC3CCC(O)C4CCCCC34)CC2O1 O=C1C=CC(COc2ccc3ccc(=O)oc3c2)C2CCCCC12 CC(=O)OC;CC(=CC(=O)C)C;cOC;coc;c=O IMPPAT3_PHYID009517 CID_9940744 Foetidin I foetidin CID_9940744 ZINC000085763320 CC[C@](c1cc2-c3nc4ccccc4cc3Cn2c(=O)c1COC(=O)C)(C(=O)Oc1ccc(cc1)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O)O CC[C@]ccc-cncccccc6cc%10Cn%13c=O)c%17COC=O)C)))))))))))))))))))))C=O)Occcccc6))/C=C/C=O)NCCCNCCCCNC=O)/C=C/cccccc6))O)))))))))))))))))))))))))))O InChI=1S/C47H49N5O9/c1-3-47(59,39-28-41-44-35(27-34-9-4-5-10-40(34)51-44)29-52(41)45(57)38(39)30-60-31(2)53)46(58)61-37-19-13-33(14-20-37)16-22-43(56)50-26-8-24-48-23-6-7-25-49-42(55)21-15-32-11-17-36(54)18-12-32/h4-5,9-22,27-28,48,54,59H,3,6-8,23-26,29-30H2,1-2H3,(H,49,55)(H,50,56)/b21-15+,22-16+/t47-/m0/s1 BWFNZIXETJNOGM-YFRDCDKQSA-N CC(CCCCCCCCCCC(C)CCC1CCC(CC(C)CC2CC(C)C3CC4CC5CCCCC5CC4C3C2)CC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCCCNCCCNC(O)CCC1CCC(OC(O)CC2CC(O)N3CC4CC5CCCCC5NC4C3C2)CC1 O=C(C=Cc1ccccc1)NCCCCNCCCNC(=O)C=Cc1ccc(OC(=O)Cc2cc3n(c(=O)c2)Cc2cc4ccccc4nc2-3)cc1 cnc;cn(c)C;c=O;COC(C)=O;cOC(C)=O;c/C=C/C(=O)NC;CNC;cO;CO IMPPAT3_PHYID009518 CID_101405001 8-Acetoxy-5-hydroxyumbelliprenin 8-acetoxy-5-hydroxyumbelliprenin CID_101405001 CC(=O)OC(/C(=C/C(C/C(=C/COc1cccc2c1oc(=O)cc2)/C)O)/C)CC=C(C)C CC=O)OC/C=C/CC/C=C/COcccccc6oc=O)cc6)))))))))))))/C)))O)))/C))CC=CC)C InChI=1S/C26H32O6/c1-17(2)9-11-23(31-20(5)27)19(4)16-22(28)15-18(3)13-14-30-24-8-6-7-21-10-12-25(29)32-26(21)24/h6-10,12-13,16,22-23,28H,11,14-15H2,1-5H3/b18-13+,19-16+ STBYJWOIDOZITH-VMTWLGHMSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 COC(C)=O;C/C=C(/C)C;cOC;coc;c=O;CO;CC=C(C)C IMPPAT3_PHYID009519 CID_1779468 2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)- farnesiferol b CID_1779468 ZINC000005823279 JJ74M033DI C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O C/C=C\COcccccc6)oc=O)cc6))))))))))))/CC[C@@H]C=C)CC[C@@H]C6C)C))O InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1 XXKXCRGLMFAXTK-NOWJHPSZSA-N CC1CCC2CCC(CCCCCCC3CCCCC3C)CC2C1 CC1CCCCC1CCCCCOC1CCC2CCC(O)OC2C1 C=C1CCCCC1CCC=CCOc1ccc2ccc(=O)oc2c1 C/C=C(\C)C;cOC;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID009520 CID_12041593 Assafoetidnol A assafoetidnol a CID_12041593 ZINC000013384209 360517WD50 C=C1C[C@@H](O)[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O C=CC[C@@H]O)[C@H][C@@][C@H]6COcccccc6)oc=O)cc6))))))))))))C)CC[C@H]C6C)C))O InChI=1S/C24H30O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,12,17-18,20,22,25-26H,1,9-11,13H2,2-4H3/t17-,18+,20+,22+,24-/m0/s1 DPUIHKUQXKLJMN-AVPXBJHFSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 C=C(C)C;CO;cOC;coc;c=O IMPPAT3_PHYID009521 CID_636584 Assafoetidnol B assafoetidnol b CID_636584 ZINC000032296272 18842MRL1M CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)[C@H](O)[C@H](C(=C)[C@@H]2COc1ccc2c(c1)oc(=O)cc2)O)C CC=O)O[C@H]CC[C@@][C@@H]C6C)C))[C@H]O)[C@H]C=C)[C@@H]6COcccccc6)oc=O)cc6)))))))))))))O))))C InChI=1S/C26H32O7/c1-14-18(13-31-17-8-6-16-7-9-21(28)33-19(16)12-17)26(5)11-10-20(32-15(2)27)25(3,4)24(26)23(30)22(14)29/h6-9,12,18,20,22-24,29-30H,1,10-11,13H2,2-5H3/t18-,20-,22-,23+,24+,26-/m0/s1 CKPWNMFJQJVNER-DVITTYBWSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 CC(=O)OC;CO;C=C(C)C;cOC;coc;c=O IMPPAT3_PHYID009522 CID_375430 Colladonin colladonin CID_375430 C=C1CC[C@H]2C(C1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(C2(C)C)O C=CCC[C@H]CC6COcccccc6)oc=O)cc6))))))))))))C)CCCC6C)C))O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18?,20-,21?,24?/m1/s1 FCWYNTDTQPCVPG-SMVUYSJCSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 C=C(C)C;cOC;coc;c=O;CO IMPPAT3_PHYID009523 CID_522263 Methyl sec-butyl disulfide 2-butyl methyl disulphide|2- butyl methyl disulphide|methyl sec-butyl disulfide CID_522263 SCHEMBL18133318 CSSC(CC)C CSSCCC))C InChI=1S/C5H12S2/c1-4-5(2)7-6-3/h5H,4H2,1-3H3 QTWVOHZEDPQFTP-UHFFFAOYSA-N CSSC IMPPAT3_PHYID009524 CID_529426 4-Methoxycoumarin 4 methoxycoumarin CID_529426 CHEMBL452360 ZINC000000057913 SCHEMBL1627582 MolPort-001-766-617 COc1cc(=O)oc2c1cccc2 COccc=O)occ6cccc6 InChI=1S/C10H8O3/c1-12-9-6-10(11)13-8-5-3-2-4-7(8)9/h2-6H,1H3 MLCMXDYMSAZNPC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc IMPPAT3_PHYID009525 CID_10933621 Foetisulfide B foetisulfide b CID_10933621 CCC(SSC/C=C\OS(=O)C)C CCCSSC/C=C\OS=O)C))))))))C InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5- OQCBJFYTNWYVQJ-WAYWQWQTSA-N CSSC;C/C=C\OS(C)=O IMPPAT3_PHYID009526 CID_11042864 Foetisulfide C foetisulfide c CID_11042864 CHEMBL1077966 SCHEMBL2255548 CCC(SSC/C=C/OS(=O)C)C CCCSSC/C=C/OS=O)C))))))))C InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+ OQCBJFYTNWYVQJ-AATRIKPKSA-N CSSC;C/C=C/OS(C)=O IMPPAT3_PHYID009527 CID_11128369 Foetisulfide D foetisulfide d CID_11128369 ZINC000013378346 CS/C=C/CSSC/C=C/SC CS/C=C/CSSC/C=C/SC InChI=1S/C8H14S4/c1-9-5-3-7-11-12-8-4-6-10-2/h3-6H,7-8H2,1-2H3/b5-3+,6-4+ DMYGEKAQMJACKL-GGWOSOGESA-N C/C=C/SC;CSSC IMPPAT3_PHYID009528 CID_7092581 Gummosin gummosin CID_7092581 ZINC000003947420 542T19XMXU MolPort-019-285-965 C=C1CC[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@@H](C2(C)C)O C=CCC[C@H][C@@][C@H]6COcccccc6)oc=O)cc6))))))))))))C)CC[C@@H]C6C)C))O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21-,24-/m0/s1 FCWYNTDTQPCVPG-UQWVPHONSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 C=C(C)C;cOC;coc;c=O;CO IMPPAT3_PHYID009529 CID_102428619 7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one kamolonol CID_102428619 ZINC000257636610 O=C1CC[C@@H]2[C@]([C@@H]1C)(C)[C@@H](O)C[C@H]([C@@]2(C)COc1ccc2c(c1)oc(=O)cc2)C O=CCC[C@@H][C@][C@@H]6C))C)[C@@H]O)C[C@H][C@@]6C)COcccccc6)oc=O)cc6))))))))))))C InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15-,20+,21+,23-,24-/m1/s1 XYUJBOZUFFMPGO-MOZVNMDVSA-N CC1CCC2CCC(CCC3CCCC4CC(C)CCC34)CC2C1 OC1CCC2C(COC3CCC4CCC(O)OC4C3)CCCC2C1 O=C1CCC2C(COc3ccc4ccc(=O)oc4c3)CCCC2C1 CC(=O)C;CO;cOC;coc;c=O IMPPAT3_PHYID009530 CID_14865891 Mogoltadone mogoltadone CID_14865891 CHEMBL177662 ZINC000028104709 SCHEMBL17085827 C=C1CC[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C C=CCC[C@H][C@@][C@@H]6COcccccc6)oc=O)cc6))))))))))))C)CCC=O)C6C)C InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20-,24+/m1/s1 PJXNPYBRJFKRPB-FPGHNAPASA-N CC1CCC2CCC(CCC3C(C)CCC4CC(C)CCC43)CC2C1 CC1CCC2CC(O)CCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CC(=O)CCC2C1COc1ccc2ccc(=O)oc2c1 C=C(C)C;cOC;coc;c=O;CC(=O)C IMPPAT3_PHYID009531 CID_46883036 [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate polyanthinin CID_46883036 CHEMBL1077964 ZINC000049116401 CC(=O)O[C@H]1CC[C@]2([C@](C1(C)C)(C)CCC(=C)[C@@H]2COc1ccc2c(c1)oc(=O)cc2)C CC=O)O[C@H]CC[C@][C@]C6C)C))C)CCC=C)[C@@H]6COcccccc6)oc=O)cc6))))))))))))))))C InChI=1S/C27H34O5/c1-17-11-14-27(6)25(3,4)23(31-18(2)28)12-13-26(27,5)21(17)16-30-20-9-7-19-8-10-24(29)32-22(19)15-20/h7-10,15,21,23H,1,11-14,16H2,2-6H3/t21-,23-,26+,27+/m0/s1 FKTIVUFKTFDYDD-KNSGPAFVSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 CC(=O)OC;C=C(C)C;cOC;coc;c=O IMPPAT3_PHYID009532 CID_1765141 Polyanthin polyanthin|polyxanthin CID_1765141 ZINC000002110192 74L1M8R01J MolPort-019-937-017 CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COc1ccc2c(c1)oc(=O)cc2)C CC=O)O[C@@H]CC[C@@][C@@H]C6C)C))CCC=C)[C@H]6COcccccc6)oc=O)cc6))))))))))))))))C InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1 MNGYOFNIAOWXIT-DNRBGDKYSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 CC(=O)OC;C=C(C)C;cOC;coc;c=O IMPPAT3_PHYID009533 CID_71587098 Unii-67V8EQ6Y2Q samarcandin CID_71587098 67V8EQ6Y2Q O=c1ccc2c(o1)cc(cc2)OC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O O=ccccco6)cccc6))OC[C@H][C@]C)O)CC[C@@H][C@]6C)CC[C@H]C6C)C))O InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m0/s1 WNANPKYNOALKIV-XARGLDOUSA-N CC1CCC2CCC(CCC3CCCC4CCCCC43)CC2C1 OC1CCC2CCC(OCC3CCCC4CCCCC43)CC2O1 O=c1ccc2ccc(OCC3CCCC4CCCCC43)cc2o1 c=O;coc;cOC;CO IMPPAT3_PHYID009534 CID_5723 Zardaverine saradaferin CID_5723 CHEMBL313842 CHEBI:46548 ZINC000009230249 TQ358GWH6Y SCHEMBL13334 MolPort-003-960-230 COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1 COcccccc6OCF)F))))))cccc=O)[nH]n6 InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) HJMQDJPMQIHLPB-UHFFFAOYSA-N CC1CCC(C2CCCCC2)CC1 OC1CCC(C2CCCCC2)NN1 O=c1ccc(-c2ccccc2)n[nH]1 cOC;CF;c=O;cn[nH]c IMPPAT3_PHYID009535 CID_10560 2-Butanethiol 2-butanethiol CID_10560 CHEMBL3183438 Y2D731QBYN SCHEMBL25226 MolPort-003-925-756 CCC(S)C CCCS)C InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 LOCHFZBWPCLPAN-UHFFFAOYSA-N CS IMPPAT3_PHYID009536 CID_15710 Thiophene, 2,3,4-trimethyl- 2,3,4-trimethylthiophene CID_15710 ZINC000002039246 SCHEMBL765340 Cc1c(C)csc1C CccC)csc5C InChI=1S/C7H10S/c1-5-4-8-7(3)6(5)2/h4H,1-3H3 MAVVDCDMBKFUES-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID009537 CID_12386 Dibutyl disulfide dibutyl disulphide CID_12386 CHEBI:169772 ZINC000001669417 Z77EF35C0Q SCHEMBL223886 MolPort-003-940-558 CCCCSSCCCC CCCCSSCCCC InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 CUDSBWGCGSUXDB-UHFFFAOYSA-N CSSC IMPPAT3_PHYID009538 CID_61400 3,4-Dimethoxystyrene 3,4-dimethoxystyrene CID_61400 ZINC000000388339 50PLH4M73W SCHEMBL33786 MolPort-003-926-801 COc1cc(C=C)ccc1OC COcccC=C))ccc6OC InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3 NJXYTXADXSRFTJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=C IMPPAT3_PHYID009539 CID_12481804 Dibutyl trisulfide dibutyl trisulphide CID_12481804 SCHEMBL17159695 CCCCSSSCCCC CCCCSSSCCCC InChI=1S/C8H18S3/c1-3-5-7-9-11-10-8-6-4-2/h3-8H2,1-2H3 MFNTTYYYVNGQPW-UHFFFAOYSA-N CSSSC IMPPAT3_PHYID009540 CID_94236 Methyl 2-methylhexadecanoate methyl 2-methylhexadecanoate CID_94236 SCHEMBL5483760 CCCCCCCCCCCCCCC(C(=O)OC)C CCCCCCCCCCCCCCCC=O)OC)))C InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20-3/h17H,4-16H2,1-3H3 OAMQXAKDCJRWHE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009541 CID_54522427 Octadecadienoic acid, ethyl ester, (Z,Z)- "ethyl octadecadienoate|ethyl octadecadienoate""" CID_54522427 CCCCCCCCCCCCCC=CC=CC(=O)OCC CCCCCCCCCCCCCC=CC=CC=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h16-19H,3-15H2,1-2H3 YQTHWRFQZQKWQF-UHFFFAOYSA-N CC=CC=CC(=O)OC IMPPAT3_PHYID009542 CID_11584 Allyl acetate allyl acetate CID_11584 CHEMBL1890774 ZINC000001683665 E4U5E5990I SCHEMBL64376 MolPort-001-792-151 CC(=O)OCC=C CC=O)OCC=C InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3 FWZUNOYOVVKUNF-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID009543 CID_520753 3,4-Diethylthiophene 3,4-diethylthiophene (probable) CID_520753 1VA6H491OV SCHEMBL983719 CCc1cscc1CC CCccscc5CC InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3 KWMRVTDUWMBHRV-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID009544 CID_91704044 (E)-1-Propenyl sec-butyl disulfide (e)-1-propenyl sec-butyl disulfide|e-1-propenyl sec-butyl disulfide CID_91704044 CHEBI:166591 SCHEMBL3188734 C/C=C/SSC(CC)C C/C=C/SSCCC))C InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+ IOVUOUZQSDBAQN-GQCTYLIASA-N C/C=C/SSC IMPPAT3_PHYID009545 CID_94314 Di-sec-butyl disulfide bis (1-methyl propyl) disulfide|bis (1-methylpropyl) disulfide CID_94314 CHEMBL3189103 P593TCY71H SCHEMBL191109 MolPort-003-940-559 CCC(SSC(CC)C)C CCCSSCCC))C))))C InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3 QTWKINKGAHTPFJ-UHFFFAOYSA-N CSSC IMPPAT3_PHYID009546 CID_91749927 Bis(1-methyl propenyl) disulfide bis (1-methylpropenyl) disulfide CID_91749927 SCHEMBL5423192 C/C=C(/SS/C(=C/C)/C)\C C/C=C/SS/C=C/C))/C))))\C InChI=1S/C8H14S2/c1-5-7(3)9-10-8(4)6-2/h5-6H,1-4H3/b7-5+,8-6+ SEUXDSIHTAQGIQ-KQQUZDAGSA-N C/C=C(\C)SS/C(C)=C/C IMPPAT3_PHYID009547 CID_588508 Cyclohexane, [(1-methylpropyl)thio]- sec-butyl cyclohexyl sulfide CID_588508 SCHEMBL8702423 CCC(SC1CCCCC1)C CCCSCCCCCC6)))))))C InChI=1S/C10H20S/c1-3-9(2)11-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3 BPQBIKVCRYZWCT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CSC IMPPAT3_PHYID009548 CID_528855 1-(Methylthioethyl) methyl disulfide methyl 1-(methylthio) ethyl disulfide CID_528855 CSSC(SC)C CSSCSC))C InChI=1S/C4H10S3/c1-4(5-2)7-6-3/h4H,1-3H3 BILDZELNIVRXQA-UHFFFAOYSA-N CSSC(C)SC IMPPAT3_PHYID009549 CID_12463487 Bis(1-methyl thio)propyl disulfide bis [(1-methylthio) propyl] disulfide CID_12463487 CCC(SSC(SC)CC)SC CCCSSCSC))CC)))))SC InChI=1S/C8H18S4/c1-5-7(9-3)11-12-8(6-2)10-4/h7-8H,5-6H2,1-4H3 LHVBQVQKDUZOIJ-UHFFFAOYSA-N CSC(C)SSC(C)SC IMPPAT3_PHYID009550 CID_7067262 Farnesiferol A badrakemin|farnesiferol a|farnesiferol A CID_7067262 CHEMBL1078138 ZINC000004081322 8YC9944MPJ SCHEMBL12362728 MolPort-002-525-707 C=C1CC[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O C=CCC[C@H][C@@][C@H]6COcccccc6)oc=O)cc6))))))))))))C)CC[C@H]C6C)C))O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1 FCWYNTDTQPCVPG-WTMJVXIESA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 C=C(C)C;cOC;coc;c=O;CO IMPPAT3_PHYID009551 CID_61832 Undeca-1,3,5-triene undeca-1,3,5-triene CID_61832 SCHEMBL112031 CCCCCC=CC=CC=C CCCCCC=CC=CC=C InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3 JQQDKNVOSLONRS-UHFFFAOYSA-N C=CC=CC=CC IMPPAT3_PHYID009552 CID_6435569 Ferujol ferujol CID_6435569 SGK3OX19I8 SCHEMBL3362802 CC(CCC/C(=C/COc1c(O)ccc2c1oc(=O)cc2)/C)C CCCCC/C=C/COccO)cccc6oc=O)cc6)))))))))))))/C)))))C InChI=1S/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3/b14-11+ ATKUFZHTQAERBN-SDNWHVSQSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(/C)C;cOC;cO;coc;c=O IMPPAT3_PHYID009553 CID_10125228 Jaeschkeanadiol jaeschkeanadiol|Jaeschkeanadiol CID_10125228 CHEMBL516572 ZINC000005416353 SCHEMBL14191665 MolPort-001-742-555 CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](CC2)(O)C(C)C)C CC=CC[C@@][C@@H][C@H]C7)O))[C@]CC5))O)CC)C))))C InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1 SUAPQGLGNKUSLY-LJISPDSOSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CO;CC=C(C)C IMPPAT3_PHYID009554 CID_184085 Ferugin Ferugin CID_184085 CHEMBL1836964 ZINC000006020297 Oc1ccc(cc1)C(=O)O[C@H]1CC(=C)[C@H](C[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)O Occcccc6))C=O)O[C@H]CC=C)[C@H]C[C@@][C@@H]7[C@@]O)CC5))CC)C))))C)))O InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,13,17-19,23-24,26H,3,9-12H2,1-2,4H3/t17-,18-,19+,21+,22+/m0/s1 KZSXMCLSPHIQCN-JIWOIOHBSA-N CC1CCC2CCCC2C(CC(C)C2CCCCC2)C1 CC1CCC2CCCC2C(OC(O)C2CCCCC2)C1 C=C1CCC2CCCC2C(OC(=O)c2ccccc2)C1 cO;cC(=O)OC;C=C(C)C;CO IMPPAT3_PHYID009555 CID_184086 Feruginidin Feruginidin CID_184086 OCC1=CCC2([C@@H](C(C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)C)C OCC=CCC[C@@H]CC7)OC=O)cccccc6))O))))))))[C@]CC5))O)CC)C))))C InChI=1S/C22H30O5/c1-14(2)22(26)11-10-21(3)9-8-15(13-23)12-18(19(21)22)27-20(25)16-4-6-17(24)7-5-16/h4-8,14,18-19,23-24,26H,9-13H2,1-3H3/t18?,19-,21?,22-/m1/s1 FPUSCWGZFFIOSW-XZJNEJNUSA-N CC(CC1CCCCC2CCCC21)C1CCCCC1 OC(OC1CCCCC2CCCC21)C1CCCCC1 O=C(OC1CC=CCC2CCCC21)c1ccccc1 CO;CC=C(C)C;cC(=O)OC;cO IMPPAT3_PHYID009556 CID_101821176 Akichenol akichenol CID_101821176 ZINC000238743046 CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](C[C@H]2O)(O)C(C)C)C CC=CC[C@@][C@@H][C@H]C7)O))[C@]C[C@H]5O)))O)CC)C))))C InChI=1S/C15H26O3/c1-9(2)15(18)8-12(17)14(4)6-5-10(3)7-11(16)13(14)15/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12+,13+,14-,15+/m0/s1 OCCLLDUHOVGUFR-VYDRJRHOSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID009557 CID_6440800 2H-1-Benzopyran-2-one, 7-((9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienyl)oxy)-6,8-dimethoxy-, (E,E)-(-)- Epoxyfarnochrol CID_6440800 COc1cc2ccc(=O)oc2c(c1OC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)OC COcccccc=O)oc6cc%10OC/C=C/CC/C=C/CCCOC3C)C))))))\C)))))\C))))))OC InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+ SWLXITARPMBYFD-BYKJUDHZSA-N CC1CCC2CCC(CCCCCCCCCCC3CC3)CC2C1 OC1CCC2CCC(OCCCCCCCCCC3CO3)CC2O1 O=c1ccc2ccc(OCC=CCCC=CCCC3CO3)cc2o1 cOC;c=O;coc;C/C=C(/C)C;CC1OC1(C)C IMPPAT3_PHYID009558 CID_101526914 Ferujaesenol ferujaesenol|Ferujaesenol CID_101526914 CC1=CCC2=C(C)C[C@@]([C@@H]2[C@H](C1)O)(O)C(C)C CC=CCC=CC)C[C@@][C@@H]5[C@H]C%10)O)))O)CC)C InChI=1S/C15H24O2/c1-9(2)15(17)8-11(4)12-6-5-10(3)7-13(16)14(12)15/h5,9,13-14,16-17H,6-8H2,1-4H3/t13-,14-,15+/m0/s1 JKNXGCVENPOKDP-SOUVJXGZSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2=CCCC2CC1 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID009559 CID_14563778 Ferutinone ferutinone|Ferutinone CID_14563778 ZINC000238731439 CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)[C@](CC2=O)(O)C(C)C)C CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6))O))))))))[C@]CC5=O)))O)CC)C))))C InChI=1S/C22H28O5/c1-13(2)22(26)12-18(24)21(4)10-9-14(3)11-17(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-9,13,17,19,23,26H,10-12H2,1-4H3/t17-,19+,21-,22+/m0/s1 WKEWZJPWSKTADE-OZROYSPXSA-N CC(CC1CCCCC2C(C)CCC12)C1CCCCC1 OC1CCC2C(OC(O)C3CCCCC3)CCCCC12 O=C(OC1CC=CCC2C(=O)CCC12)c1ccccc1 CC=C(C)C;cC(=O)OC;cO;CC(=O)C;CO IMPPAT3_PHYID009560 CID_14563780 Jaeskeanidin jaeskeanidin|Jaeskeanidin CID_14563780 ZINC000238770638 CC1=CC[C@@]2([C@@H]([C@H](C1)OC(=O)c1ccc3c(c1)OCO3)[C@](CC2)(O)C(C)C)C CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6)OCO5)))))))))))[C@]CC5))O)CC)C))))C InChI=1S/C23H30O5/c1-14(2)23(25)10-9-22(4)8-7-15(3)11-19(20(22)23)28-21(24)16-5-6-17-18(12-16)27-13-26-17/h5-7,12,14,19-20,25H,8-11,13H2,1-4H3/t19-,20+,22-,23+/m0/s1 BQGTYCZFWMVNFB-PABCKOPISA-N CC(CC1CCCCC2CCCC21)C1CCC2CCCC2C1 OC(OC1CCCCC2CCCC21)C1CCC2OCOC2C1 O=C(OC1CC=CCC2CCCC21)c1ccc2c(c1)OCO2 CC=C(C)C;cC(=O)OC;c1cOCO1;CO IMPPAT3_PHYID009561 CID_10237282 Jaeskeanin jaeskeanin|Jaeskeanin CID_10237282 ZINC000005527817 Oc1ccc(cc1)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C Occcccc6))C=O)O[C@H]C[C@@]C)O[C@H]3C[C@@][C@@H]8[C@@]O)CC5))CC)C))))C InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16-,17-,18+,20+,21+,22+/m0/s1 NZRACXOBLXBSFK-IVDWBNGSSA-N CC(CC1CC2CC2CC2CCCC21)C1CCCCC1 OC(OC1CC2OC2CC2CCCC21)C1CCCCC1 O=C(OC1CC2OC2CC2CCCC21)c1ccccc1 cO;cC(=O)OC;C[C@@H]1O[C@]1(C)C;CO IMPPAT3_PHYID009562 CID_14563783 Angeloyl ferutinianin angeloyl ferutinianin CID_14563783 ZINC000238750026 C/C=C(\C(=O)O[C@@H]1C[C@@]([C@H]2[C@@]1(C)CC=C(C[C@@H]2OC(=O)c1ccc(c(c1)O)O)C)(O)C(C)C)/C C/C=C\C=O)O[C@@H]C[C@@][C@H][C@@]5C)CC=CC[C@@H]7OC=O)cccccc6)O))O)))))))))C))))))O)CC)C)))))))/C InChI=1S/C27H36O7/c1-7-17(5)24(30)34-22-14-27(32,15(2)3)23-21(12-16(4)10-11-26(22,23)6)33-25(31)18-8-9-19(28)20(29)13-18/h7-10,13,15,21-23,28-29,32H,11-12,14H2,1-6H3/b17-7-/t21-,22+,23+,26-,27+/m0/s1 OIVJYFMVWBPZSP-SICYCUDISA-N CC(CC1CCCCC2CCCC21)C1CCCCC1 OC(OC1CCCCC2CCCC21)C1CCCCC1 O=C(OC1CC=CCC2CCCC21)c1ccccc1 C/C=C(/C)C(=O)OC;CC=C(C)C;cC(=O)OC;cO;CO IMPPAT3_PHYID009563 CID_14563784 Epoxyfarnachrol epoxyfarnachrol CID_14563784 COc1cc2ccc(=O)oc2c(c1OCC1=C(C)CCC2=C1CCC1C2(C)O1)OC COcccccc=O)oc6cc%10OCC=CC)CCC=C6CCCC6C)O3))))))))))))))OC InChI=1S/C24H26O6/c1-13-5-8-17-15(7-9-19-24(17,2)30-19)16(13)12-28-22-18(26-3)11-14-6-10-20(25)29-21(14)23(22)27-4/h6,10-11,19H,5,7-9,12H2,1-4H3 SXDAZBMPWBQUHL-UHFFFAOYSA-N CC1CCC2CCC(CCC3CCCC4C3CCC3CC34)CC2C1 OC1CCC2CCC(OCC3CCCC4C3CCC3OC34)CC2O1 O=c1ccc2ccc(OCC3=CCCC4=C3CCC3OC43)cc2o1 cOC;c=O;coc;CC1=C(C)C2=C(CC1)C1(C)OC1CC2 IMPPAT3_PHYID009564 CID_12223113 (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene l-alpha-pinene CID_12223113 CC1=CC[C@H]2CC1C2(C)C CC=CC[C@H]CC6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m0/s1 GRWFGVWFFZKLTI-IENPIDJESA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID009565 CID_94217 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- p-menth-8-ene-1,2-diol CID_94217 CHEBI:17219 SCHEMBL131198 CC(=C)C1CCC(C(C1)O)(C)O CC=C)CCCCCC6)O))C)O InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 WKZWTZTZWGWEGE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID009566 CID_572861 7,7-Dimethyl-4-methylidenebicyclo[4.1.0]heptan-5-ol trans-3(10)-carene-2-ol CID_572861 C=C1CCC2C(C1O)C2(C)C C=CCCCCC6O))C3C)C InChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h7-9,11H,1,4-5H2,2-3H3 IJAJJCQIFGPPLA-UHFFFAOYSA-N CC1CCC2CC2C1 CC1CCC2CC2C1 C=C1CCC2CC2C1 C=C(C)C;CO IMPPAT3_PHYID009567 CID_94251 2-Methyloctanoic acid 2-methyl octanoic acid CID_94251 J9RJN5ZZ0S SCHEMBL301103 MolPort-006-114-873 CCCCCCC(C(=O)O)C CCCCCCCC=O)O))C InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11) YSEQNZOXHCKLOG-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID009568 CID_521472 Methyl 1-(methylthio)propyl disulfide methyl 1-(methylthio)propyl disulphide CID_521472 CHEBI:173756 CSSC(SC)CC CSSCSC))CC InChI=1S/C5H12S3/c1-4-5(6-2)8-7-3/h5H,4H2,1-3H3 OGKCJWOOFUPRSV-UHFFFAOYSA-N CSSC(C)SC IMPPAT3_PHYID009569 CID_168338 Fibralactone fibralactone|Fibralactone CID_168338 O=C1O[C@H](C[C@@]2(C1=CC[C@@]1([C@H]2[C@H]2OC(=O)[C@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 O=CO[C@H]C[C@@]C6=CC[C@@][C@H]6[C@H]OC=O)[C@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5 InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12+,13+,14+,15+,18-,19-,20-/m1/s1 XUFRUKAPNGPYSR-UFTRZQDCSA-N CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21 OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21 O=C1OC(c2ccoc2)CC2C1=CCC1C3C(=O)OC(C4OC43)C21 CC=C(C)C(=O)OC;COC(=O)C;CO;C[C@@H]1O[C@@H]1C;coc IMPPAT3_PHYID009570 CID_56678199 5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione fibleucin|Fibleucin CID_56678199 O=C1OC(CC2(C1=CCC1(C2C2C=CC1(O)C(=O)O2)C)C)c1cocc1 O=COCCCC6=CCCC6CC=CC6O)C=O)O6)))))))C)))))C)))ccocc5 InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3 KVIOMDMYQSLLQA-UHFFFAOYSA-N CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 O=C1OC(c2ccoc2)CC2C1=CCC1C3C=CC(OC3=O)C21 CC=C(C)C(=O)OC;CC=CC;CO;COC(=O)C;coc IMPPAT3_PHYID009571 CID_44445725 Fibleucinoside fibleucinoside|Fibleucinoside CID_44445725 CHEMBL399973 ZINC000044093809 OC[C@H]1O[C@@H](O[C@@]23C=C[C@@H](OC2=O)[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C=C[C@@H]OC6=O)))[C@@H][C@@]6C)CC=C[C@@]6C)C[C@@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1 CLMFOKCFOQCBFM-MDETZSQFSA-N CC1CC(C2CCCC2)CC2C1CCC1C2C2CCC1(CC1CCCCC1)C(C)C2 OC1OC(C2CCOC2)CC2C1CCC1C2C2CCC1(OC1CCCCO1)C(O)O2 O=C1OC(c2ccoc2)CC2C1=CCC1C2C2C=CC1(OC1CCCCO1)C(=O)O2 CO;CO[C@@H](C)OC;CC=CC;COC(=O)C;CC=C(C)C(=O)OC;coc IMPPAT3_PHYID009572 CID_21626387 Fibraurin fibraurin|Fibraurin CID_21626387 CHEMBL485387 ZINC000040411551 O=C1O[C@H](C[C@@]2(C1=CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 O=CO[C@H]C[C@@]C6=CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5 InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 XUFRUKAPNGPYSR-TZGNGTQESA-N CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21 OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21 O=C1OC(c2ccoc2)CC2C1=CCC1C3C(=O)OC(C4OC43)C21 CC=C(C)C(=O)OC;COC(=O)C;CO;C[C@@H]1O[C@@H]1C;coc IMPPAT3_PHYID009573 CID_44445724 Fibraurinoside fibraurinoside|Fibraurinoside CID_44445724 CHEMBL399731 ZINC000044138003 OC[C@H]1O[C@@H](O[C@]23C(=O)O[C@H]([C@H]4[C@@H]2O4)[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C=O)O[C@H][C@H][C@@H]6O3)))[C@@H][C@@]6C)CC=C[C@@]6C)C[C@@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O12/c1-24-7-12(10-4-6-33-9-10)34-21(31)11(24)3-5-25(2)19(24)17-18-20(36-18)26(25,23(32)37-17)38-22-16(30)15(29)14(28)13(8-27)35-22/h3-4,6,9,12-20,22,27-30H,5,7-8H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+,22+,24-,25-,26+/m1/s1 PPILOQQTEQXAMT-HSWSLHEESA-N CC1CC(C2CCCC2)CC2C1CCC1C2C2CC(C)C1(CC1CCCCC1)C1CC21 OC1OC(C2CCOC2)CC2C1CCC1C2C2OC(O)C1(OC1CCCCO1)C1OC21 O=C1OC(c2ccoc2)CC2C1=CCC1C2C2OC(=O)C1(OC1CCCCO1)C1OC21 CO;CO[C@@H](C)OC;COC(=O)C;C[C@@H]1O[C@@H]1C;CC=C(C)C(=O)OC;coc IMPPAT3_PHYID009574 CID_15694364 Tinophylloloside tinophylloloside|Tinophylloloside CID_15694364 ZINC000038143875 MolPort-001-741-993 OC[C@H]1O[C@@H](O[C@H]2C=C(C(=O)OC)[C@]3([C@@H](C2)[C@]2(C)C[C@H](OC(=O)[C@H]2CC3)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC=O)OC)))[C@][C@@H]C6)[C@]C)C[C@H]OC=O)[C@H]6CC%10)))))cccoc5)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H36O11/c1-26-6-4-15-24(33)37-17(13-5-7-35-12-13)10-27(15,2)19(26)9-14(8-16(26)23(32)34-3)36-25-22(31)21(30)20(29)18(11-28)38-25/h5,7-8,12,14-15,17-22,25,28-31H,4,6,9-11H2,1-3H3/t14-,15+,17-,18+,19+,20+,21-,22+,25+,26-,27+/m0/s1 MQTGQGFLTYWGDL-HMAXOINASA-N CC1CC(C2CCCC2)CC2C1CCC1CCC(CC3CCCCC3)CC12 OC1OC(C2CCOC2)CC2C3CC(OC4CCCCO4)CCC3CCC12 O=C1OC(c2ccoc2)CC2C1CCC1C=CC(OC3CCCCO3)CC12 CO;CO[C@@H](C)OC;COC(=O)C(=CC)C;COC(=O)C;coc IMPPAT3_PHYID009575 CID_5321913 Thalifendine chloride thalifendine chloride CID_5321913 CHEMBL491544 COc1c(O)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[Cl-] COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[Cl-] InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H QKDAYMOWDPMRHC-UHFFFAOYSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;cO;c[n+](c)C;c1cOCO1;[Cl-] IMPPAT3_PHYID009576 CID_5484238 Orlandin 8,8'-coumarin dimer (orlandin)|8,8-coumarin dimmer(orlandin) CID_5484238 CHEBI:64473 COc1cc(=O)oc2c1c(C)cc(c2c1c(O)cc(c2c1oc(=O)cc2OC)C)O COccc=O)occ6cC)ccc6ccO)cccc6oc=O)cc6OC))))))))C))))))O InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3 SSGXAFNGBRRLQM-UHFFFAOYSA-N CC1CCC2CCCC(C3CCCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(C3CCCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(-c3cccc4ccc(=O)oc34)c2o1 cOC;c=O;coc;cO IMPPAT3_PHYID009577 CID_54409273 Pentatriacontan-5-one pentatriacontan-5-one|Pentatriacontan-5-one CID_54409273 ZINC000085772038 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCC InChI=1S/C35H70O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-35(36)33-6-4-2/h3-34H2,1-2H3 VSYHQXBUFBLABZ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009578 CID_56637991 20-Tetratriacontene-2-one 20-tetratriacontene-2-one|20-tetratriacontene-2-one CID_56637991 CCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C34H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(2)35/h15-16H,3-14,17-33H2,1-2H3 WWQYYFVPMJEECJ-UHFFFAOYSA-N CC(C)=O;CC=CC IMPPAT3_PHYID009579 CID_529402 1-(4-Hydroxy-2-methoxyphenyl)ethanone resacetophenone-2-methyl ether (isopeonol) CID_529402 CHEMBL3039008 ZINC000004166509 SCHEMBL1376231 MolPort-001-770-292 COc1cc(O)ccc1C(=O)C COcccO)ccc6C=O)C InChI=1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3 XPHIPEXPAGCEBM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O;cO IMPPAT3_PHYID009580 CID_147362 4,6-O-Benzylidene-D-glucose 4,6-benzylidene-d-glucose CID_147362 SCHEMBL595834 MolPort-023-222-035 O=C[C@@H]([C@H]([C@@H]1OC(OC[C@H]1O)c1ccccc1)O)O O=C[C@@H][C@H][C@@H]OCOC[C@H]6O))))cccccc6)))))))))O))O InChI=1S/C13H16O6/c14-6-9(15)11(17)12-10(16)7-18-13(19-12)8-4-2-1-3-5-8/h1-6,9-13,15-17H,7H2/t9-,10+,11+,12+,13?/m0/s1 XTVRQMKOKFFGDZ-ZLUZDFLPSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2OCCCO2)CC1 c1ccc(C2OCCCO2)cc1 CC=O;cC(OC)OC;CO IMPPAT3_PHYID009581 CID_151467 4',5'-Dihydropsoralen 4',5'-dihydropsoralen CID_151467 ZINC000006091631 1I75S82SD2 SCHEMBL3277376 O=c1ccc2c(o1)cc1c(c2)CCO1 O=ccccco6)cccc6)CCO5 InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2 VXGRJERITKFWPL-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 c=O;cOC;coc IMPPAT3_PHYID009582 CID_7963 4-Methylpyridine 4-methyl-pyridine CID_7963 CHEMBL15544 CHEBI:32547 ZINC000000967366 TJD6V9SSO7 SCHEMBL12062 MolPort-001-788-294 Cc1ccncc1 Ccccncc6 InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3 FKNQCJSGGFJEIZ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID009583 CID_5362854 (E)-2,6-Dimethylocta-1,5,7-trien-3-ol (e)-2,6-dimethylocta-1,5,7-trien-3-ol CID_5362854 SCHEMBL2458094 C=C/C(=C/CC(C(=C)C)O)/C C=C/C=C/CCC=C)C))O))))/C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+ TYDDWHVJHGIJCW-RMKNXTFCSA-N C=C/C(C)=C/C;C=C(C)C;CO IMPPAT3_PHYID009584 CID_20739 4-Isopropylcyclohexanol 4-isopropylcyclohexanol|4-isopropylcyclohexanol (isomer2) CID_20739 CHEMBL3187028 ZINC000001640788 SCHEMBL42884 MolPort-002-501-745 CC(C1CCC(CC1)O)C CCCCCCCC6))O)))))C InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3 DKKRDMLKVSKFMJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID009585 CID_6430044 7,11-Dimethylheptadecane 7,11-dimethylheptadecane CID_6430044 SCHEMBL6063770 CCCCCCC(CCCC(CCCCCC)C)C CCCCCCCCCCCCCCCCC))))))C)))))C InChI=1S/C19H40/c1-5-7-9-11-14-18(3)16-13-17-19(4)15-12-10-8-6-2/h18-19H,5-17H2,1-4H3 GGYJTGMZQZYIOE-UHFFFAOYSA-N IMPPAT3_PHYID009586 CID_572331 2-Isobutyl-4-methylpyridine 2-isobutyl-4-methylpyridine CID_572331 SCHEMBL6920045 CC(Cc1nccc(c1)C)C CCCcncccc6)C)))))))C InChI=1S/C10H15N/c1-8(2)6-10-7-9(3)4-5-11-10/h4-5,7-8H,6H2,1-3H3 GZUWMFOJIYTMTM-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID009587 CID_1550846 Cinnamonitrile cinnamonitrile CID_1550846 CHEMBL2387747 ZINC000001675000 H475UV3WWH SCHEMBL23599 MolPort-000-841-021 N#C/C=C/c1ccccc1 N#C/C=C/cccccc6 InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+ ZWKNLRXFUTWSOY-QPJJXVBHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C#N IMPPAT3_PHYID009588 CID_12866490 Ficaprenol 10 Ficaprenol-10 CID_12866490 ZINC000238730706 OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C OC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- RORDEOUGMCQERP-WGSPHZLISA-N CO;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009589 CID_11411688 Ficaprenol 11 Ficaprenol-11 CID_11411688 ZINC000096023857 MolPort-027-720-799 OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C OC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- TXKJNHBRVLCYFX-RTRZQXHFSA-N CO;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009590 CID_14380582 Ficaprenol 12 Ficaprenol-12 CID_14380582 ZINC000255197967 OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C OC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- BDMCAOBQLHJGBE-CTPVASEHSA-N CO;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009591 CID_3084839 Triacontyl acetate n-triacontanyl acetate|triacontyl acetate CID_3084839 ZINC000086000444 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)C InChI=1S/C32H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32(2)33/h3-31H2,1-2H3 OVQVOKLGCDAZBX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009592 CID_54685921 Hispidin hispidin|hispidine CID_54685921 CHEMBL1224512 CHEBI:36332 ZINC000100031035 SSJ18CG55E SCHEMBL246649 MolPort-003-941-572 Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1 Occc/C=C/cccccc6)O))O)))))))oc=O)c6 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ SGJNQVTUYXCBKH-HNQUOIGGSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=c1cccc(C=Cc2ccccc2)o1 cO;c/C=C/c;coc;c=O IMPPAT3_PHYID009593 CID_11583623 Dehydrotylophorine dehydrotylophorine|phenanthroindolizidine|dehydrotylophorine|Dehydrotylophorine CID_11583623 ZINC000013360263 SCHEMBL13222742 COc1cc2c(cc1OC)c1cc(OC)c(cc1c1c2cc2CCC[n+]2c1)OC COcccccc6OC))))cccOC))ccc6cc%10ccCCC[n+]5c9)))))))))))OC InChI=1S/C24H24NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h8-13H,5-7H2,1-4H3/q+1 LJKFGEXLZSHJSE-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1ccccc1c1c[n+]3c(cc21)CCC3 cOC;c[n+](c)C IMPPAT3_PHYID009594 CID_5354133 Methyl ricinoleate methyl ricinolate|methyl ricinoleate|Methyl ricinolate|methyl-ricinolate|ricinoleic acid methyl ester CID_5354133 CHEMBL3183150 CHEBI:156194 ZINC000014494861 90FDR3O96Y SCHEMBL290360 MolPort-003-959-458 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)O CCCCCC[C@H]C/C=C\CCCCCCCC=O)OC)))))))))))))O InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1 XKGDWZQXVZSXAO-ADYSOMBNSA-N C/C=C\C;COC(C)=O;CO IMPPAT3_PHYID009595 CID_162506 Hexadecyl docosanoate ceryl behenate CID_162506 ZINC000062238970 WFM51TRO3E SCHEMBL148982 CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCCCC InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 UEDYHQHDUXDFGA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009596 CID_101316952 Gluanol gluanol|Gluanol|gluanol [13alpha,14beta,17beta(h),20alpha(h)-lanosta-8,22-diene-3beta-ol] CID_101316952 ZINC000255200105 CC(C/C=C/[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CCC/C=C/[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9,11,20-22,25-26,31H,10,12-19H2,1-8H3/b11-9+/t21-,22-,25-,26-,28+,29-,30+/m0/s1 BKLIAINBCQPSOV-PVHOUMNSSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C/C=C/C;CC(=C(C)C)C;CO IMPPAT3_PHYID009597 CID_13908471 Tetracosyl acetate n-tetracosyl acetate CID_13908471 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCOC=O)C InChI=1S/C26H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26(2)27/h3-25H2,1-2H3 YNNTYKYGOBKPFT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009598 CID_176972 Octacosyl Acetate octacosyl acetate|n-octacosyl acetate CID_176972 SCHEMBL12818093 CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)C InChI=1S/C30H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-30(2)31/h3-29H2,1-2H3 HNZKNOLXYOCLIC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009599 CID_102304204 Rhoiptelenol rhoiptelenol|Rhoiptelenol CID_102304204 ZINC000238779656 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C))))))C InChI=1S/C30H50O/c1-19-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(27)20(19)2/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25-,27-,28+,29-,30+/m1/s1 OGOXWUWQFYWSEG-DOHFDSHUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID009600 CID_11778601 Stercurensin stercurensin|2',4'-dihydroxy-6'-methoxy-3'-methylchalcone CID_11778601 CHEMBL1271362 CHEBI:70659 ZINC000014814702 SCHEMBL662966 COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C COcccO)ccc6C=O)/C=C/cccccc6))))))))))O))C InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ JUZVHLGKYJTCKP-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009601 CID_91144 Farrerol farrerol CID_91144 CHEMBL1224582 SCHEMBL928045 MolPort-001-740-535 Oc1ccc(cc1)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O Occcccc6))CCC=O)ccO6)cC)ccc6O))C))O InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3 DYHOLQACRGJEHX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID009602 CID_13889568 Flacourtin flacourtin|Flacourtin CID_13889568 CHEBI:176003 OCc1ccc(cc1O)OC1OC(COC(=O)c2ccccc2)C(C(C1O)O)O OCcccccc6O)))OCOCCOC=O)cccccc6)))))))))CCC6O))O))O InChI=1S/C20H22O9/c21-9-12-6-7-13(8-14(12)22)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2 YUHCIIZKQMLHKK-UHFFFAOYSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 CO;cO;cOC(C)OC;cC(=O)OC IMPPAT3_PHYID009603 CID_10087731 6-O-(e)-p-coumaroyl glucopyranose 6-o-(e)-p-coumaroyl glucopyranose CID_10087731 CHEMBL3590582 O=C(/C=C/c1ccc(cc1)O)OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O O=C/C=C/cccccc6))O)))))))OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15?/m1/s1 GKUSDFCBGXFHIL-CXXZEMTDSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCC1CCCCO1 O=C(C=Cc1ccccc1)OCC1CCCCO1 c/C=C/C(=O)OC;cO;COC(O)C;CO IMPPAT3_PHYID009604 CID_131684 Ramontoside ramontoside|ramontoside(diphyllin-4-o[β-d-glucopyranosyl(1→4)]-β-2,3-di-o-methyl-d-xylopyranoside) CID_131684 CHEBI:176296 ZINC000160598822 CO[C@H]1[C@@H](OC[C@H]([C@@H]1OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 CO[C@H][C@@H]OC[C@H][C@@H]6OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3/t22-,23-,26-,27+,28-,30+,31-,33+,34+/m1/s1 DDUSFSKGAHCYFG-LXOHQACASA-N CC1CCC2C(CC3CCC(CC4CCCCC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2C(OC3CCC(OC4CCCCO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1 COC;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;cC(=O)OC;cOC;c1cOCO1 IMPPAT3_PHYID009605 CID_91895448 (1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione jangomolide CID_91895448 ZINC000095619883 MolPort-035-706-424 O=C1C=C[C@@]23[C@@H](O1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C O=CC=C[C@@][C@@H]O6)OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1 ZYPFSBYGJYBBBK-CUDNKCDQSA-N CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CCC23C(COC2O1)CC(O)C1C3CCC2C(C3CCOC3)OC(O)C3OC231 O=C1C=CC23C(COC2O1)CC(=O)C1C3CCC2C(c3ccoc3)OC(=O)C3OC321 CO[C@H]1CC=CC(=O)O1;CC(=O)C;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID009606 CID_5281420 Ostruthin ostruthin CID_5281420 CHEMBL1812645 CHEBI:69833 ZINC000001531449 XHK3RR9BOR SCHEMBL2936116 MolPort-001-741-426 C/C(=C\Cc1cc2ccc(=O)oc2cc1O)/CCC=C(C)C C/C=C\Ccccccc=O)oc6cc%10O)))))))))))))/CCC=CC)C InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+ INBMTJJPUABOQJ-VGOFMYFVSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 C/C=C(\C)C;c=O;coc;cO;CC=C(C)C IMPPAT3_PHYID009607 CID_6433293 2,4-Dihydroxychalcone 2',4'-dihydroxychalcone CID_6433293 CHEMBL373249 CHEBI:174241 SCHEMBL3995353 Oc1ccc(c(c1)O)/C=C/C(=O)c1ccccc1 Occcccc6)O))/C=C/C=O)cccccc6 InChI=1S/C15H12O3/c16-13-8-6-12(15(18)10-13)7-9-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b9-7+ LKNPFZQVNZFLIC-VQHVLOKHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID009608 CID_11110066 Flemichapparin A flemichapparin a|Flemichapparin A|flemichapparin-a CID_11110066 ZINC000015216631 O=C(c1cc(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 O=CcccO)ccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6 InChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3/b9-8+ HZEJNIAQUFJSBF-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 c/C=C/C(c)=O;cO;cC=CC;cOC IMPPAT3_PHYID009609 CID_11822566 Anhydropisatin flemichapparin b|Flemichapparin B|flemichapparin-b CID_11822566 ZINC000014820621 COc1ccc2-c3oc4c(c3COc2c1)cc1c(c4)OCO1 COcccc-coccc5COc9c%13)))))cccc6)OCO5 InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3 XWTCRKNSJARUIU-UHFFFAOYSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCc1c-2oc2cc3c(cc12)OCO3 cOC;coc;c1cOCO1 IMPPAT3_PHYID009610 CID_11088179 Flemichapparin C flemichapparin c|Flemichapparin C|flemichapparin-c CID_11088179 SCHEMBL13692853 COc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OCO1 COcccccc6)oc=O)cc6occ5cccc6)OCO5 InChI=1S/C17H10O6/c1-19-8-2-3-9-11(4-8)23-17(18)15-10-5-13-14(21-7-20-13)6-12(10)22-16(9)15/h2-6H,7H2,1H3 ZIZYKBRERUNPAU-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID009611 CID_5376979 2',4'-Dihydroxychalcone 2',4'-di-oh-chalcone CID_5376979 CHEMBL105310 ZINC000004252553 SCHEMBL127341 MolPort-004-959-855 Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 Occcccc6)O))C=O)/C=C/cccccc6 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ JUMSUVHHUVPSOY-RMKNXTFCSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID009612 CID_5374076 Flemichapparin flemichapparin|2',4'-dihydroxy-5'-methoxychalcone (flemichapparin) CID_5374076 COc1cc(C(=O)/C=C/c2ccccc2)c(cc1O)O COcccC=O)/C=C/cccccc6)))))))))ccc6O)))O InChI=1S/C16H14O4/c1-20-16-9-12(14(18)10-15(16)19)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ HHKHXCOFQIAPMB-BQYQJAHWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID009613 CID_129664472 2',4',4'-Tri-hydroxy-chalcone 2',4',4-tri-oh-chalcone CID_129664472 O/C(=C\1/C=CC(CC1=O)(O)O)/C=Cc1ccccc1 O/C=C/C=CCCC/6=O)))O)O)))))/C=Ccccccc6 InChI=1S/C15H14O4/c16-13(7-6-11-4-2-1-3-5-11)12-8-9-15(18,19)10-14(12)17/h1-9,16,18-19H,10H2/b7-6?,13-12- OVLXQOKTMOXPHQ-YIIQQPPASA-N CC1CCCCC1CCCC1CCCCC1 OC1CCCCC1CCCC1CCCCC1 O=C1CCC=CC1=CC=Cc1ccccc1 cC=C/C(O)=C1\C=CC(O)(O)CC1=O IMPPAT3_PHYID009614 CID_15559270 Flemingin A flemingin a|Flemingin A CID_15559270 CHEMBL3338396 CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1ccccc1O)C CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6O)))))))))))))))))))))C InChI=1S/C25H26O5/c1-16(2)7-6-13-25(3)14-12-18-23(29)19(15-22(28)24(18)30-25)21(27)11-10-17-8-4-5-9-20(17)26/h4-5,7-12,14-15,26,28-29H,6,13H2,1-3H3/b11-10+ TWPVTOUKFXVBKI-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009615 CID_15559271 Flemingin B flemingin b|Flemingin B CID_15559271 CHEMBL3338397 CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1c(O)cccc1O)C CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/ccO)cccc6O)))))))))))))))))))))C InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-23(30)18(14-22(29)24(17)31-25)21(28)10-9-16-19(26)7-4-8-20(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+ RRCBHPASTAOOLL-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009616 CID_15559272 Flemingin C flemingin c|Flemingin C CID_15559272 CHEMBL3338398 CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1cc(O)ccc1O)C CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccO)ccc6O)))))))))))))))))))))C InChI=1S/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-23(30)19(14-22(29)24(18)31-25)21(28)8-6-16-13-17(26)7-9-20(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3/b8-6+ OFVKCCFSBLYGGS-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009617 CID_5376772 Homoflemingin homoflemingin CID_5376772 COc1cc(C(=O)/C=C/c2cc(O)ccc2O)c(c(c1O)C/C=C(/CCC=C(C)C)\C)O COcccC=O)/C=C/cccO)ccc6O))))))))))ccc6O))C/C=C/CCC=CC)C)))))\C)))))O InChI=1S/C26H30O6/c1-16(2)6-5-7-17(3)8-11-20-25(30)21(15-24(32-4)26(20)31)23(29)12-9-18-14-19(27)10-13-22(18)28/h6,8-10,12-15,27-28,30-31H,5,7,11H2,1-4H3/b12-9+,17-8+ JLHKUFGKLAUMQZ-GMBHSJTJSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009618 CID_42608042 Flemichin A flemichin a|Flemichin A CID_42608042 CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1cc2C=CC(Oc2cc1O)(C)C)O)C CC=CCCCC)C=CccO6)cccc6OCCC6=O)))cccC=CCOc6cc%10O)))))C)C)))))))))))O)))))))))))C InChI=1S/C30H32O6/c1-17(2)7-6-10-30(5)12-9-19-26(36-30)16-23(33)27-22(32)15-25(34-28(19)27)20-13-18-8-11-29(3,4)35-24(18)14-21(20)31/h7-9,11-14,16,25,31,33H,6,10,15H2,1-5H3 KKHKTWUGRNQGDU-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2C1CCC1CCCCC12 OC1CC(C2CCC3OCCCC3C2)OC2C1CCC1OCCCC12 O=C1CC(c2ccc3c(c2)C=CCO3)Oc2c1ccc1c2C=CCO1 CC=C(C)C;cO;cC=CC;cOC;cC(=O)C IMPPAT3_PHYID009619 CID_71438600 Flemichin C flemichin c|Flemichin C CID_71438600 CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1cc(C(C=C(C)C)O)c(cc1O)O)C CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCC=CC)C)))O))ccc6O)))O)))))))))))C InChI=1S/C30H34O7/c1-15(2)7-8-18-28-17(9-10-30(5,6)37-28)27(35)26-24(34)14-25(36-29(18)26)20-12-19(21(31)11-16(3)4)22(32)13-23(20)33/h7,9-13,21,25,31-33,35H,8,14H2,1-6H3 WAFOBHJWPZUUKH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cO;cOC;cC(=O)C;cC=CC;CO IMPPAT3_PHYID009620 CID_124344 Flemichin D flemichin d|Flemichin D CID_124344 CHEMBL550565 CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C CC=CCccO[C@@H]CC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccccc6O)))O)))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 DFVFCZXJTRKRPI-FQEVSTJZSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cOC;cC(=O)C;cC=CC;cO IMPPAT3_PHYID009621 CID_14531501 Flemiflavanone A flemiflavanone a|Flemiflavanone A CID_14531501 COc1ccc(c(c1)O)C1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)CC=C(C)C)O COcccccc6)O))CCC=O)ccO6)cCC=CC)C))))ccc6O))CC=CC)C)))))O InChI=1S/C26H30O6/c1-14(2)6-9-18-24(29)19(10-7-15(3)4)26-23(25(18)30)21(28)13-22(32-26)17-11-8-16(31-5)12-20(17)27/h6-8,11-12,22,27,29-30H,9-10,13H2,1-5H3 QEGPSSPBJOHJHG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CC=C(C)C IMPPAT3_PHYID009622 CID_24776964 Flemingin D flemingin d|Flemingin D CID_24776964 CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1ccc(cc1)O)C CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6))O)))))))))))))))))))C InChI=1S/C25H26O5/c1-16(2)5-4-13-25(3)14-12-19-23(29)20(15-22(28)24(19)30-25)21(27)11-8-17-6-9-18(26)10-7-17/h5-12,14-15,26,28-29H,4,13H2,1-3H3/b11-8+ ITXSNJVBFNJNNX-DHZHZOJOSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009623 CID_42607587 Flemiwallichin C flemiwallichin c|Flemiwallichin C CID_42607587 ZINC000015216766 COc1cc(O)c(c(c1C(=O)/C=C/c1cc(O)ccc1O)O)C/C=C(/CCC=C(C)C)\C COcccO)ccc6C=O)/C=C/cccO)ccc6O)))))))))))O))C/C=C/CCC=CC)C)))))\C InChI=1S/C26H30O6/c1-16(2)6-5-7-17(3)8-11-20-23(30)15-24(32-4)25(26(20)31)22(29)12-9-18-14-19(27)10-13-21(18)28/h6,8-10,12-15,27-28,30-31H,5,7,11H2,1-4H3/b12-9+,17-8+ RTZDSYGSULAQPX-GMBHSJTJSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009624 CID_42608043 Flemichin E flemichin e|Flemichin E CID_42608043 CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1cc2CC(O)C(Oc2cc1O)(C)C)C CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCCO)COc6cc%10O)))))C)C)))))))))))))C InChI=1S/C30H34O7/c1-15(2)7-8-18-27-17(9-10-29(3,4)37-27)26(34)25-21(32)14-23(35-28(18)25)19-11-16-12-24(33)30(5,6)36-22(16)13-20(19)31/h7,9-11,13,23-24,31,33-34H,8,12,14H2,1-6H3 KUXXTDJGIYMELO-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2CC3CCCCC3CC12 OC1CC(C2CCC3OCCCC3C2)OC2CC3OCCCC3CC12 O=C1CC(c2ccc3c(c2)CCCO3)Oc2cc3c(cc21)C=CCO3 cO;CC=C(C)C;cOC;cC(=O)C;cC=CC;CO IMPPAT3_PHYID009625 CID_42607928 Flemiflavanone D flemiflavanone d|Flemiflavanone D CID_42607928 CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(c(c1)CC1OC1(C)C)O)O)C CC=CCccO)cccc6OCCC6=O)))cccccc6)CCOC3C)C))))))O)))))))))O)))))))C InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3 NTHBAQJPQOMDRE-UHFFFAOYSA-N CC1CC(C2CCCC(CC3CC3)C2)CC2CCCCC12 OC1CC(C2CCCC(CC3CO3)C2)OC2CCCCC12 O=C1CC(c2cccc(CC3CO3)c2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C;CC1OC1(C)C IMPPAT3_PHYID009626 CID_42608040 Fleminone fleminone|Fleminone CID_42608040 COc1ccc(c(c1)O)C1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C COcccccc6)O))CCC=O)ccO6)cC=CCOc6cc%10O))CC=CC)C)))))))C)C InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3 BCGZYQZPALWTAY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cOC;cO;cC(=O)C;cC=CC;CC=C(C)C IMPPAT3_PHYID009627 CID_44257286 Flemiphyllin flemiphyllin|Flemiphyllin CID_44257286 CC(=CCc1cc(cc(c1O)CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)C CC=CCcccccc6O))CC=CC)C))))))ccoccc6=O))cO)ccc6CC=CC)C)))))O))))))))))))))C InChI=1S/C30H34O5/c1-17(2)7-10-20-13-22(14-21(28(20)33)11-8-18(3)4)24-16-35-30-23(12-9-19(5)6)25(31)15-26(32)27(30)29(24)34/h7-9,13-16,31-33H,10-12H2,1-6H3 FKQMIMOLIFCHFV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID009628 CID_6251270 Isocordoin flemistrictin a|isocordoin|Flemistrictin A CID_6251270 CHEMBL460618 ZINC000015114975 CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1)C CC=CCccO)cccc6O))C=O)/C=C/cccccc6))))))))))))))))C InChI=1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+ CHWWSUSAPRACBZ-FMIVXFBMSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID009629 CID_42607516 Flemistrictin B flemistrictin b|Flemistrictin B CID_42607516 O=C(c1ccc2c(c1O)CC(O2)C(O)(C)C)/C=C/c1ccccc1 O=Ccccccc6O))CCO5)CO)C)C)))))))))/C=C/cccccc6 InChI=1S/C20H20O4/c1-20(2,23)18-12-15-17(24-18)11-9-14(19(15)22)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+ VQIOSZCXCDBKPH-CSKARUKUSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)CCO2 c/C=C/C(c)=O;cO;cOC;CO IMPPAT3_PHYID009630 CID_42607518 Flemistrictin C flemistrictin c|Flemistrictin C CID_42607518 OC1Cc2c(OC1(C)C)ccc(c2O)C(=O)/C=C/c1ccccc1 OCCccOC6C)C)))cccc6O))C=O)/C=C/cccccc6 InChI=1S/C20H20O4/c1-20(2)18(22)12-15-17(24-20)11-9-14(19(15)23)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+ FFLAXCINXWMPOT-CSKARUKUSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)CCCO2 CO;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009631 CID_42607712 Flemistrictin D flemistrictin d|Flemistrictin D CID_42607712 ZINC000015216714 COc1c(C(=O)CCc2ccccc2)c(O)c2c(c1O)OC(C=C2)(C)C COccC=O)CCcccccc6)))))))))cO)ccc6O))OCC=C6))C)C InChI=1S/C21H22O5/c1-21(2)12-11-14-17(23)16(20(25-3)18(24)19(14)26-21)15(22)10-9-13-7-5-4-6-8-13/h4-8,11-12,23-24H,9-10H2,1-3H3 LJNJHJBBLPMBSN-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(CCc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;cC(C)=O;cO;cC=CC IMPPAT3_PHYID009632 CID_42607515 Flemistrictin E flemistrictin e|Flemistrictin E CID_42607515 O=C(c1ccc(c2c1OC(C2)C(O)(C)C)O)/C=C/c1ccccc1 O=Ccccccc6OCC5)CO)C)C))))))O)))))/C=C/cccccc6 InChI=1S/C20H20O4/c1-20(2,23)18-12-15-17(22)11-9-14(19(15)24-18)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+ JPSQFLOGKYCBPN-CSKARUKUSA-N CC(CCC1CCCCC1)C1CCCC2CCCC21 OC(CCC1CCCCC1)C1CCCC2CCOC21 O=C(C=Cc1ccccc1)c1cccc2c1OCC2 c/C=C/C(c)=O;cOC;CO;cO IMPPAT3_PHYID009633 CID_14521665 Flemistrictin F flemistrictin f|Flemistrictin F CID_14521665 OC1Cc2c(O)ccc(c2OC1(C)C)C(=O)/C=C/c1ccccc1 OCCccO)cccc6OC%10C)C))))C=O)/C=C/cccccc6 InChI=1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+ DUJBHGCIWKVNSS-CSKARUKUSA-N CC(CCC1CCCCC1)C1CCCC2CCCCC21 OC(CCC1CCCCC1)C1CCCC2CCCOC21 O=C(C=Cc1ccccc1)c1cccc2c1OCCC2 CO;cO;cOC;c/C=C/C(c)=O IMPPAT3_PHYID009634 CID_44258033 Tamarixetin 3-rhamnoside tamarixetin-3-rhamnoside CID_44258033 COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O COcccccc6O)))cocccO)ccc6c=O)c%10O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-13(30-2)11(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8?,16-,18?,19-,22-/m0/s1 OCCFBKKDYQITFW-BDOJHUBJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;cOC;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID009635 CID_42607589 Flemiwallichin A flemiwallichin a CID_42607589 CC(=CCCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)/C=C/c1c(O)cccc1O)O)C CC=CCCCC)C=CccO6)cccc6O))C=O)/C=C/ccO)cccc6O)))))))))))O)))))))))))C InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-22(31-25)14-21(29)23(24(17)30)20(28)10-9-16-18(26)7-4-8-19(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+ ADQVUIXAWSHKOY-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009636 CID_42607588 Flemiwallichin B flemiwallichin b CID_42607588 CC(=CCCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)/C=C/c1cc(O)ccc1O)O)C CC=CCCCC)C=CccO6)cccc6O))C=O)/C=C/cccO)ccc6O)))))))))))O)))))))))))C InChI=1S/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3/b8-6+ XCEZBQHYBPOJIV-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009637 CID_42607513 Flemiwallichin D flemiwallichin d CID_42607513 CC(=CCCC1(C)C=Cc2c(O1)ccc(c2O)C(=O)/C=C/c1cc(O)ccc1O)C CC=CCCCC)C=CccO6)cccc6O))C=O)/C=C/cccO)ccc6O)))))))))))))))))))))C InChI=1S/C25H26O5/c1-16(2)5-4-13-25(3)14-12-20-23(30-25)11-8-19(24(20)29)22(28)9-6-17-15-18(26)7-10-21(17)27/h5-12,14-15,26-27,29H,4,13H2,1-3H3/b9-6+ CPEVXYSYBVNBGN-RMKNXTFCSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID009638 CID_42607582 Flemiwallichin E flemiwallichin e CID_42607582 ZINC000015216768 C/C(=C\Cc1ccc(c(c1O)O)C(=O)/C=C/c1ccccc1O)/CCC=C(C)C C/C=C\Ccccccc6O))O))C=O)/C=C/cccccc6O))))))))))))))))/CCC=CC)C InChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+ UETBQDPDIVULOK-DKVGIESQSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 C/C=C(\C)C;cO;c/C=C/C(c)=O;CC=C(C)C IMPPAT3_PHYID009639 CID_42607549 Flemiwallichin F flemiwallichin f CID_42607549 O=C(c1cc(O)c2c(c1O)C=CC(O2)(C)C/C=C/C(O)(C)C)/C=C/c1ccccc1 O=CcccO)ccc6O))C=CCO6)C)C/C=C/CO)C)C)))))))))))))/C=C/cccccc6 InChI=1S/C25H26O5/c1-24(2,29)13-7-14-25(3)15-12-18-22(28)19(16-21(27)23(18)30-25)20(26)11-10-17-8-5-4-6-9-17/h4-13,15-16,27-29H,14H2,1-3H3/b11-10+,13-7+ HBWFDGZENPTKTM-DTICODAZSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 c/C=C/C(c)=O;cO;cC=CC;cOC;C/C=C/C;CO IMPPAT3_PHYID009640 CID_42607550 Flemingin E flemingin e CID_42607550 Oc1ccc(cc1)/C=C/C(=O)c1cc(O)c2c(c1O)C=CC(O2)(C)C/C=C/C(O)(C)C Occcccc6))/C=C/C=O)cccO)ccc6O))C=CCO6)C)C/C=C/CO)C)C InChI=1S/C25H26O6/c1-24(2,30)12-4-13-25(3)14-11-18-22(29)19(15-21(28)23(18)31-25)20(27)10-7-16-5-8-17(26)9-6-16/h4-12,14-15,26,28-30H,13H2,1-3H3/b10-7+,12-4+ SGHBNSQYQUYLSA-FFKWBEBTSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cO;c/C=C/C(c)=O;cC=CC;cOC;C/C=C/C;CO IMPPAT3_PHYID009641 CID_42607551 Flemingin F flemingin f CID_42607551 CC(=C)C(CCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1ccc(cc1)O)O CC=C)CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6))O))))))))))))))))))O InChI=1S/C25H26O6/c1-15(2)20(27)11-13-25(3)12-10-18-23(30)19(14-22(29)24(18)31-25)21(28)9-6-16-4-7-17(26)8-5-16/h4-10,12,14,20,26-27,29-30H,1,11,13H2,2-3H3/b9-6+ WVCACLYXUHSEMC-RMKNXTFCSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 C=C(C)C;cC=CC;cOC;cO;c/C=C/C(c)=O;CO IMPPAT3_PHYID009642 CID_5385082 Flemiculosin flemiculosin|Flemiculosin CID_5385082 O=C(c1c(O)c2C=CC(Oc2c2c1OC(C)(C)C=C2)(C)C)/C=C/c1ccccc1 O=CccO)cC=CCOc6cc%10OCC)C)C=C6))))))))C)C)))))))/C=C/cccccc6 InChI=1S/C25H24O4/c1-24(2)14-12-17-21(27)20(19(26)11-10-16-8-6-5-7-9-16)23-18(22(17)28-24)13-15-25(3,4)29-23/h5-15,27H,1-4H3/b11-10+ NWYOEMWUFSHXQG-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CC2CCCCC2C2CCCCC12 OC(CCC1CCCCC1)C1CC2CCCOC2C2CCCOC12 O=C(C=Cc1ccccc1)c1cc2c(c3c1OCC=C3)OCC=C2 c/C=C/C(c)=O;cO;cC=CC;cOC IMPPAT3_PHYID009643 CID_6446647 Leptosin leptosin CID_6446647 CHEMBL3797767 ZINC000033956907 OC[C@H]1O[C@@H](Oc2ccc3c(c2OC)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC)))O/C=C\cccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-/t15-,17-,18+,19-,22-/m1/s1 NXOKVARAWXQHGX-JPNDPKSOSA-N CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;c/C=C1\OccC1=O;cO IMPPAT3_PHYID009644 CID_6072 Phlorizin phlorhizin|phlorizin|Phlorizin|phloridizin|phloridzin CID_6072 CHEMBL245067 CHEBI:8113 ZINC000003875408 CU9S17279X SCHEMBL17290 MolPort-002-525-341 OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)CCcccccc6))O)))))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cO;cC(C)=O IMPPAT3_PHYID009645 CID_442872 Securinine securinine|Securinine CID_442872 CHEMBL303062 CHEBI:9079 ZINC000019701765 G4VS580P5E SCHEMBL892754 MolPort-002-507-176 O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1 O=CC=C[C@@]O5)C[C@@H]C=C6))N[C@@H]5CCCC6 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1 SWZMSZQQJRKFBP-WZRBSPASSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 CC=CC1=CC(=O)OC1;CN(C)C IMPPAT3_PHYID009646 CID_908416 Viroallosecurinine viroallosecurinine|Viroallosecurinine CID_908416 ZINC000020806886 O=C1C=C2[C@]3(O1)C[C@H](C=C2)N1[C@@H]3CCCC1 O=CC=C[C@]O5)C[C@H]C=C6))N[C@@H]5CCCC6 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m0/s1 SWZMSZQQJRKFBP-DMDPSCGWSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 CC=CC1=CC(=O)OC1;CN(C)C IMPPAT3_PHYID009647 CID_928095 Virosecurinin virosecurinin|virosecurinine|Virosecurinine|allosecurinine CID_928095 CHEMBL1495075 ZINC000021983191 D05X6H4208 O=C1C=C2[C@]3(O1)C[C@H](C=C2)N1[C@H]3CCCC1 O=CC=C[C@]O5)C[C@H]C=C6))N[C@H]5CCCC6 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m0/s1 SWZMSZQQJRKFBP-GMXVVIOVSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 CC=CC1=CC(=O)OC1;CN(C)C IMPPAT3_PHYID009648 CID_11106439 Norsecurinine norsecurinine|nor securinine|Norsecurinine|nor-securinine CID_11106439 ZINC000031460486 OPF6A516XH SCHEMBL20558492 O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCC1 O=CC=C[C@@]O5)C[C@@H]C=C6))N[C@@H]5CCC5 InChI=1S/C12H13NO2/c14-11-6-8-3-4-9-7-12(8,15-11)10-2-1-5-13(9)10/h3-4,6,9-10H,1-2,5,7H2/t9-,10-,12+/m1/s1 NBGOALXYAZVRPS-FOGDFJRCSA-N CC1CC2CCC3CC2(C1)C1CCCC31 OC1CC2CCC3CC2(O1)C1CCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCN31 CC=CC1=CC(=O)OC1;CN(C)C IMPPAT3_PHYID009649 CID_73192 Norbergenin norbergenin|Norbergenin|norbergenin(c-glycoside of gallic acid) CID_73192 CHEMBL463164 OC[C@@H]1O[C@H]2[C@H]([C@@H]([C@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O OC[C@@H]O[C@H][C@H][C@@H][C@H]6O))O))OC=O)cc6cO)ccc6)O))O InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1 GDYGAIKPBLFCKR-YWQRSDGBSA-N CC1CC2CCCCC2C2CCCCC12 OC1OC2CCCOC2C2CCCCC12 O=C1OC2CCCOC2c2ccccc21 CO;COC;cC(=O)OC;cO IMPPAT3_PHYID009650 CID_5316736 (2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one dihydrosecurinine CID_5316736 O=C1CC2=CCC3CC2(O1)[C@@H]1CCCCN31 O=CCC=CCCCC6O9)[C@@H]CCCCN96 InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1 WIZZYKKFXRFBKY-AKJDGMEZSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1CC2=CCC3CC2(O1)C1CCCCN31 COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID009651 CID_124355873 Securinol A securinol a|Securinol A CID_124355873 ZINC000014695361 O=C1C=C2[C@]3(O1)C[C@H]([C@H](C2)N1[C@@H]3CCCC1)O O=CC=C[C@]O5)C[C@H][C@H]C6)N[C@@H]6CCCC6)))))))O InChI=1S/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9-,10+,11+,13+/m0/s1 SVHWKXNNRMAUAN-SBFPOUOMSA-N CC1CC2CC3CCC2(C1)C1CCCCC31 OC1CC2CC3CCC2(O1)C1CCCCN31 O=C1C=C2CC3CCC2(O1)C1CCCCN31 CC1=CC(=O)OC1;CN(C)C;CO IMPPAT3_PHYID009652 CHEMSPIDER_4479042 Securinol B Securinol B O=C1C=C2C3(O1)CC([C@H](C2)O)N1C3CCCC1 O=CC=CCO5)CC[C@H]C6)O))NC5CCCC6 InChI=1S/C13H17NO3/c15-10-5-8-6-12(16)17-13(8)7-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9?,10-,11?,13?/m0/s1 OHLFUILALUNTGR-CIYITXRRSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2CCC3CC2(O1)C1CCCCN31 CC1=CC(=O)OC1;CO;CN(C)C IMPPAT3_PHYID009653 CHEMSPIDER_4479043 Securinol C Securinol C O=C1C=C2C3(O1)CC(CC2O)N1C3CCCC1 O=CC=CCO5)CCCC6O)))NC5CCCC6 InChI=1S/C13H17NO3/c15-10-5-8-7-13(9(10)6-12(16)17-13)11-3-1-2-4-14(8)11/h6,8,10-11,15H,1-5,7H2 BPTBWJUHULRABF-UHFFFAOYSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2CCC3CC2(O1)C1CCCCN31 CC1=CC(=O)OC1;CO;CN(C)C IMPPAT3_PHYID009654 CID_101091318 Securitinine securitinine CID_101091318 CHEMBL4449278 ZINC000070450867 MolPort-044-726-716 CO[C@H]1CCN2[C@@H](C1)[C@]13OC(=O)C=C3C=C[C@@H]2C1 CO[C@H]CCN[C@@H]C6)[C@@]OC=O)C=C5C=C[C@@H]%10C9 InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1 YKLWRYOORWTCQQ-UHXUPSOCSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 COC;CN(C)C;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID009655 CID_156092 Securinegine securinegine|Securinegine CID_156092 O=C1C=C2C=CC3N4C(O1)(C2C3)CCCC4 O=CC=CC=CCNCO9)C7C5))CCCC6 InChI=1S/C13H15NO2/c15-12-7-9-3-4-10-8-11(9)13(16-12)5-1-2-6-14(10)13/h3-4,7,10-11H,1-2,5-6,8H2 WRDRGEDNNRSUNY-UHFFFAOYSA-N CC1CC2CCC3CC2C2(CCCCC32)C1 OC1CC2CCC3CC2C2(CCCCN32)O1 O=C1C=C2C=CC3CC2C2(CCCCN32)O1 CN1CC=CC2=CC(=O)OC1(C)C2 IMPPAT3_PHYID009656 CID_12314211 Phyllantidine phyllantidine|Phyllantidine CID_12314211 CHEMBL398499 ZINC000028972952 O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)ON1[C@H]3CCCC1 O=CC=C[C@@]O5)C[C@@H]C=C6))ON[C@H]6CCCC6 InChI=1S/C13H15NO3/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(11)17-10/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m1/s1 CTFXYMMZXWWOFY-MDZLAQPJSA-N CC1CC2CCC3CC4CCCCC4C2(C1)C3 OC1CC2CCC3CC2(O1)C1CCCCN1O3 O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3 CC=CC1=CC(=O)OC1;CN(C)OC IMPPAT3_PHYID009657 CID_14167335 Glochidonol glochidonol|Glochidonol|glochidonol[1-hydroxylup-20(29)-en-3-one] CID_14167335 CHEBI:67597 ZINC000034239747 SCHEMBL3740114 MolPort-035-706-381 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)CC=O)C6C)C)))))))))))))))C InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1 POKGESLRCWHPFR-GEWRCSBCSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 C=C(C)C;CO;CC(=O)C IMPPAT3_PHYID009658 CID_365099 (8R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one (-)-norsecurinine CID_365099 O=C1C=C2C3(O1)C[C@H](C=C2)N1C3CCC1 O=CC=CCO5)C[C@H]C=C6))NC5CCC5 InChI=1S/C12H13NO2/c14-11-6-8-3-4-9-7-12(8,15-11)10-2-1-5-13(9)10/h3-4,6,9-10H,1-2,5,7H2/t9-,10?,12?/m0/s1 NBGOALXYAZVRPS-BMQDGWLCSA-N CC1CC2CCC3CC2(C1)C1CCCC31 OC1CC2CCC3CC2(O1)C1CCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCN31 CC=CC1=CC(=O)OC1;CN(C)C IMPPAT3_PHYID009659 CID_12306853 Anisoxide anisoxide CID_12306853 C/C=C/c1ccc2c(c1)C(C)C(O2)(C)C C/C=C/cccccc6)CC)CO5)C)C InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+ YXEPEHFXXORWGP-AATRIKPKSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2c(c1)CCO2 c/C=C/C;cOC IMPPAT3_PHYID009660 CID_442104 (-)-Columbianetin columbianetin CID_442104 CHEBI:3828 ZINC000002392248 SCHEMBL21527679 MolPort-044-727-091 O=c1ccc2c(o1)c1C[C@@H](Oc1cc2)C(O)(C)C O=ccccco6)cC[C@@H]Oc5cc9))))CO)C)C InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 YRAQEMCYCSSHJG-LLVKDONJSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 c=O;cOC;coc;CO IMPPAT3_PHYID009661 CID_91746961 Feniculin feniculin|Feniculin|foeniculin|foeniculin|foeniculin CID_91746961 CHEBI:168725 C/C=C\c1ccc(cc1)OCC=C(C)C C/C=C\cccccc6))OCC=CC)C InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4- JGELFJUQMIUNOO-PLNGDYQASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C\C;cOC;CC=C(C)C IMPPAT3_PHYID009662 CID_19913 (1-Methoxyethyl)benzene 1-methoxyethylbenzene CID_19913 SCHEMBL57510 COC(c1ccccc1)C COCcccccc6))))))C InChI=1S/C9H12O/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3 PLKSMSKTENNPEJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID009663 CID_556685 3-Cyclohexen-1-ol cyclohex-3-en-1-ol|cyclohex-3-en-ol CID_556685 SCHEMBL215207 MolPort-028-600-499 OC1CCC=CC1 OCCCC=CC6 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2 ABZZOPIABWYXSN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID009664 CID_70235324 Menthyl chavicol menthyl chavicol|methil chavicol|methycavicol|methhyl chavicol CID_70235324 SCHEMBL7945464 C=CCc1ccc(c(c1)C1CC(C)CCC1C(C)C)O C=CCcccccc6)CCCC)CCC6CC)C)))))))))O InChI=1S/C19H28O/c1-5-6-15-8-10-19(20)18(12-15)17-11-14(4)7-9-16(17)13(2)3/h5,8,10,12-14,16-17,20H,1,6-7,9,11H2,2-4H3 BOJMMLBUFICTEZ-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(C2CCCCC2)cc1 C=CC;cO IMPPAT3_PHYID009665 CID_119634 2-Methyl-2-(4-methyl-3-cyclohexen-1-yl)oxirane 8,9-limonene-epoxide-i|8,9-limonene epoxide-i|8,9-limonene epoxide i CID_119634 SCHEMBL8582821 CC1=CCC(CC1)C1(C)CO1 CC=CCCCC6))CC)CO3 InChI=1S/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3 PJGRMBOWSWHGDV-UHFFFAOYSA-N C1CCC(C2CC2)CC1 C1CCC(C2CO2)CC1 C1=CCC(C2CO2)CC1 CC=C(C)C;CC1(C)CO1 IMPPAT3_PHYID009666 CID_31231 4-Methoxyphenylacetone anisketone|Anisyl methyl ketone CID_31231 CHEMBL473366 ZINC000001848437 6XYW3YJJ33 SCHEMBL48525 MolPort-000-156-873 COc1ccc(cc1)CC(=O)C COcccccc6))CC=O)C InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 WFWKNGZODAOLEO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(C)=O IMPPAT3_PHYID009667 CID_75699 Neomenthyl acetate (+)-neomenthyl-acetate|neo-menthyl acetate|neomenthyl acetate CID_75699 CHEBI:80758 ZINC000004521484 SCHEMBL4256862 MolPort-001-793-941 C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C C[C@@H]CC[C@H][C@H]C6)OC=O)C))))CC)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1 XHXUANMFYXWVNG-USWWRNFRSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)OC IMPPAT3_PHYID009668 CID_6432225 Isomenthyl acetate isomenthyl acetate|iso-menthyl acetate|isomenthol acetate CID_6432225 ZINC000008580007 C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C C[C@@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1 XHXUANMFYXWVNG-JLLWLGSASA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(=O)OC IMPPAT3_PHYID009669 CID_70264 1-Methoxycyclohexene 1-methoxycyclohexene CID_70264 ZINC000005701055 SCHEMBL46404 COC1=CCCCC1 COC=CCCCC6 InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 HZFQGYWRFABYSR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(OC)C IMPPAT3_PHYID009670 CID_5367531 2,4-Undecadienal undecadienal|24-undecadienal|2,4-undecadienal CID_5367531 CHEBI:169399 ZINC000001850709 7L26S7BW06 SCHEMBL229841 MolPort-006-126-055 CCCCCC/C=C/C=C/C=O CCCCCC/C=C/C=C/C=O InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ UVIUIIFPIWRILL-XBLVEGMJSA-N C/C=C/C=C/C=O IMPPAT3_PHYID009671 CID_17691 3-Methyl-2-cyclopenten-1-one 3-methyl-2-cyclopenten-1-one CID_17691 CHEMBL290007 ZINC000002035915 6V7RSW7273 SCHEMBL124557 MolPort-001-793-640 CC1=CC(=O)CC1 CC=CC=O)CC5 InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 CHCCBPDEADMNCI-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=CC(=O)CC1 IMPPAT3_PHYID009672 CID_73657189 Foeniculoside IX foeniculoside ix CID_73657189 CHEBI:175424 OCC1OC(OC2CC3C(CC2(C)OC3(C)C)O)C(C(C1O)O)O OCCOCOCCCCCC6C)OC6C)C)))))O))))))CCC6O))O))O InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 ZAYDZFSAMSYTBB-UHFFFAOYSA-N C1CCC(CC2CC3CCC2CC3)CC1 C1CCC(OC2CC3CCC2OC3)OC1 C1CCC(OC2CC3CCC2OC3)OC1 CO;COC(OC)C;COC IMPPAT3_PHYID009673 CID_20055979 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol fpeniculoside viiis CID_20055979 OC[C@H]1O[C@@H](OC2CC3CC(C2(C)OC3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)OC6C)C))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7?,8-,9?,10?,11-,12+,13-,14+,16?/m1/s1 YOOVLDBPAMVHGW-KSASIQNNSA-N C1CCC(CC2CC3CCC2CC3)CC1 C1CCC(OC2CC3CCC2OC3)OC1 C1CCC(OC2CC3CCC2OC3)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID009674 CID_643460 Sorbic acid sorbic acid|sorbicacid CID_643460 CHEMBL250212 CHEBI:38358 ZINC000001558385 X045WJ989B SCHEMBL1647 MolPort-001-780-268 C/C=C/C=C/C(=O)O C/C=C/C=C/C=O)O InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ WSWCOQWTEOXDQX-MQQKCMAXSA-N C/C=C/C=C/C(=O)O IMPPAT3_PHYID009675 CID_148535 2-(4-Methoxyphenyl)-3-methyloxirane threo-epoxyanethole CID_148535 SCHEMBL4622004 MolPort-004-309-159 COc1ccc(cc1)C1OC1C COcccccc6))COC3C InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3 YUWWNQUBHDXKMT-UHFFFAOYSA-N C1CCC(C2CC2)CC1 C1CCC(C2CO2)CC1 c1ccc(C2CO2)cc1 cC1OC1C;cOC IMPPAT3_PHYID009676 CID_14412022 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol cis-miyabenol c|miyabenol c CID_14412022 ZINC000238766333 MolPort-046-790-346 Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C\c1ccc(cc1)O)cc(c2)O Occcccc6))[C@H]Occ[C@@H]5cccO)ccc6[C@@H]cccO)ccc6)O))))))[C@@H]O5)cccccc6))O))))))))))))))c/C=C\cccccc6))O)))))))ccc6)O InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1-/t38-,40+,41+,42-/m1/s1 RKFYYCKIHVEWHX-LXJGKARHSA-N C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCC5CC(C6CCCCC6)C(C6CCCCC6)C54)C23)CC1 C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCC5OC(C6CCCCC6)C(C6CCCCC6)C54)C23)CC1 C(=Cc1cccc2c1C(c1cccc3c1C(c1ccccc1)C(c1ccccc1)O3)C(c1ccccc1)O2)c1ccccc1 cO;c/C=C\c;cOC IMPPAT3_PHYID009677 CID_11972301 Zizybeoside I zizybeoside i CID_11972301 CHEBI:81187 ZINC000056874662 OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 WKXRKKUZTXIFJY-UELUTJGDSA-N C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 C1CCC(COC2OCCCC2OC2CCCCO2)CC1 c1ccc(COC2OCCCC2OC2CCCCO2)cc1 CO;CO[C@@H](C)OC IMPPAT3_PHYID009678 CID_5283646 Fungisterol fungisterol|δ7-campestenol CID_5283646 CHEBI:69432 ZINC000033820610 XM6JVX97IY SCHEMBL4434556 O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C O[C@H]CC[C@][C@H]C6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]CC)C))C))))C))))))C)))))))))C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 PUGBZUWUTZUUCP-ZRKHGVCBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID009679 CID_129636643 Stigmastadienol stigmastadienol CID_129636643 OC=CC(=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C)C(C)C OC=CC=CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C))))CC)C InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h10,16,19-21,23-27,30H,6-9,11-15,17-18H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 DSOKBBPJHVYCBQ-KZSQEHGRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C=CO IMPPAT3_PHYID009680 CID_3027206 p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid petersilienapiol CID_3027206 CCCCCCCNc1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O CCCCCCCNcccccc6))/N=N/cccccc6))[As]=O)O)O InChI=1S/C19H26AsN3O3/c1-2-3-4-5-6-15-21-17-11-13-19(14-12-17)23-22-18-9-7-16(8-10-18)20(24,25)26/h7-14,21H,2-6,15H2,1H3,(H2,24,25,26)/b23-22+ WREWJGSZGFOFNS-GHVJWSGMSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(NNC2CCCCC2)CC1 c1ccc(N=Nc2ccccc2)cc1 cNC;c/N=N/c;c[As](=O)(O)O IMPPAT3_PHYID009681 CID_486612 Matairesinoside matairesinoside|Matairesinoside CID_486612 CHEMBL459834 CHEBI:132820 ZINC000044361247 SCHEMBL4359082 MolPort-046-153-187 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1 AAGCATAPYOEULE-LHHMAMHXSA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;COC(=O)C;cO IMPPAT3_PHYID009682 CID_10009317 beta-Hydroxyacteoside beta-hydroxy-acteoside|beta-hydroxyacteoside CID_10009317 CHEBI:81161 OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O)))))O))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 XDAXWJHQKZRSEY-XHJPSFMXSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID009683 CID_124017 Procyanidin B5 Proanthocyanidin B5|procyanidin b5 CID_124017 CHEMBL506487 CHEBI:75621 ZINC000042835384 W51N19H6K6 SCHEMBL13610158 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))C[C@H][C@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 GMISZFQPFDAPGI-CVJZBMGUSA-N C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1 C1CCC(C2CCC3CC(C4CC(C5CCCCC5)OC5CCCCC54)CCC3O2)CC1 c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID009684 CID_12815182 Methyl 3-hydroxy-2-methylbutanoate methyl 3-hydroxy-2-methylbutyrate CID_12815182 SCHEMBL6907462 MolPort-011-549-665 COC(=O)C(C(O)C)C COC=O)CCO)C))C InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3 FFJMPYODEQVBEX-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID009685 CID_546129 Methyl 3-hydroxy-2-methylpentanoate methyl 3-hydroxy-2-methylpentanoate CID_546129 SCHEMBL8017417 MolPort-011-549-666 CCC(C(C(=O)OC)C)O CCCCC=O)OC)))C))O InChI=1S/C7H14O3/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3 DPSANHWICFQPHY-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID009686 CID_529302 Methyl butanoate, 3-acetoxy methyl 3-acetoxybutyrate CID_529302 SCHEMBL7691229 COC(=O)CC(OC(=O)C)C COC=O)CCOC=O)C)))C InChI=1S/C7H12O4/c1-5(11-6(2)8)4-7(9)10-3/h5H,4H2,1-3H3 GSQSJDKJUCRGGT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009687 CID_61325 2,5-Dimethyl-4-methoxy-3(2H)-furanone 2,5-di-me-4-ome-3 (dihydro)-furanone|mesifurane CID_61325 CHEBI:169411 3241BIM975 SCHEMBL2534971 MolPort-003-960-153 COC1=C(C)OC(C1=O)C COC=CC)OCC5=O))C InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 SIMKGHMLPVDSJE-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1C=COC1 COC1=C(C)OCC1=O IMPPAT3_PHYID009688 CID_228129 4H-Pyran-4-one, 3-hydroxy-2,6-dimethyl- 3-hydroxy-2,6-dimethyl-4h-pyran-4-one CID_228129 CHEMBL122155 ZINC000001571223 SCHEMBL2590278 Cc1cc(=O)c(c(o1)C)O Cccc=O)cco6)C))O InChI=1S/C7H8O3/c1-4-3-6(8)7(9)5(2)10-4/h3,9H,1-2H3 XDEZVFBBUCLCGZ-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 cO;c=O;coc IMPPAT3_PHYID009689 CID_13204 delta-Hexalactone d-hexalactone CID_13204 CHEBI:172408 C8456O4551 SCHEMBL538695 MolPort-003-960-073 CC1CCCC(=O)O1 CCCCCC=O)O6 InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 RZTOWFMDBDPERY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID009690 CID_537574 Ethyl 3-acetoxybutanoate ethyl 3-acetoxybutyrate CID_537574 SCHEMBL5083575 CCOC(=O)CC(OC(=O)C)C CCOC=O)CCOC=O)C)))C InChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3 JFWYJXYRFBRWSH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009691 CID_1136 4-Methyl-5-thiazoleethanol sulfurol CID_1136 CHEMBL1236482 CHEBI:17957 ZINC000000160790 3XYV4I47I8 SCHEMBL259480 MolPort-001-761-367 Cc1ncsc1CCO Ccncsc5CCO InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 BKAWJIRCKVUVED-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 CO;cnc;csc IMPPAT3_PHYID009692 CID_5280535 p-Coumaryl alcohol p-coumaryl alcohol CID_5280535 CHEMBL109034 CHEBI:64555 ZINC000001529484 61POZ1QQ11 SCHEMBL221967 MolPort-002-886-915 OC/C=C/c1ccc(cc1)O OC/C=C/cccccc6))O InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ PTNLHDGQWUGONS-OWOJBTEDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C;cO IMPPAT3_PHYID009693 CID_61586 4-(Ethoxymethyl)-2-methoxyphenol vanillyl ethyl ether CID_61586 ZINC000001850708 1423UFT5P6 SCHEMBL118289 MolPort-006-120-151 CCOCc1ccc(c(c1)OC)O CCOCcccccc6)OC)))O InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 KOCVACNWDMSLBM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cOC;cO IMPPAT3_PHYID009694 CID_519379 4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol 3-hydroxy-7,8-dihydro-β-ionol CID_519379 OC1C=C(C)C(C(C1)(C)C)C#CC(O)C OCC=CC)CCC6)C)C))C#CCO)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3 GGHORLDEHPNAFJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C;CC#CC IMPPAT3_PHYID009695 CID_77528 3-(3,4-Dimethoxyphenyl)-1-propanol 3-(3,4-dimethoxyphenyl)-1-propanol CID_77528 CHEMBL2088633 ZINC000002242701 327PD521ZL SCHEMBL81112 MolPort-001-790-835 OCCCc1ccc(c(c1)OC)OC OCCCcccccc6)OC)))OC InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 ZISWRXJZUKDIOO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID009696 CID_800 2-(1H-indol-3-yl)acetaldehyde indole-3-acetaldehyde CID_800 CHEBI:18086 ZINC000000895327 SCHEMBL107104 O=CCc1c[nH]c2c1cccc2 O=CCcc[nH]cc5cccc6 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC=O;c[nH]c IMPPAT3_PHYID009697 CID_5387771 3,4-Dimethoxycinnamyl acetate 3,4-dimethoxycinnamyl acetate CID_5387771 CHEMBL1965921 CHEBI:86550 SCHEMBL18424967 COc1cc(/C=C/COC(=O)C)ccc1OC COccc/C=C/COC=O)C))))))ccc6OC InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+ MVLZLHBOBVWBQS-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C;COC(C)=O IMPPAT3_PHYID009698 CID_442727 Cascaroside A cascaroside a CID_442727 CHEBI:3446 ZINC000008234339 AI50I7OZY7 OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCcccO)ccc6)[C@@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 MNAYRSRTNMVAPR-ZHVWOXMGSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 CO;cO;COC;cC(=O)c;cO[C@@H](C)OC IMPPAT3_PHYID009699 CID_14605093 Cascaroside B cascaroside b CID_14605093 CHEBI:80736 ZINC000255235519 39GRF8ND7D OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCcccO)ccc6)[C@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 MNAYRSRTNMVAPR-OPEXUXIQSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 CO;cO;COC;cC(=O)c;cO[C@@H](C)OC IMPPAT3_PHYID009700 CID_46173832 Cascaroside C cascaroside c CID_46173832 CHEBI:80738 ZINC000255213470 U45NF14LVQ OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)cc[C@H]6[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 GQPFUOPPYJYZHE-ZHVWOXMGSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 CO;cO;cO[C@@H](C)OC;cC(=O)c;COC IMPPAT3_PHYID009701 CID_46173831 Cascaroside D cascaroside d CID_46173831 CHEBI:80737 ZINC000095628105 H1745HQ16C OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)cc[C@@H]6[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 GQPFUOPPYJYZHE-OPEXUXIQSA-N CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21 CO;cO;cO[C@@H](C)OC;cC(=O)c;COC IMPPAT3_PHYID009702 CID_160144 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol;2-methylidenepentanedioate chrysanol CID_160144 [O-]C(=O)CCC(=C)C(=O)[O-].OCc1c(CO)cnc(c1O)C [O-]C=O)CCC=C)C=O)[O-].OCccCO))cncc6O))C InChI=1S/C8H11NO3.C6H8O4/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3;1-3H2,(H,7,8)(H,9,10)/p-2 SGHKMGDFOONNPD-UHFFFAOYSA-L C1CCCCC1 C1CCNCC1 c1ccncc1 CC(=O)[O-];C=C(C)C(=O)[O-];CO;cnc;cO IMPPAT3_PHYID009703 CID_196979 Frangulin A frangulin|Frangulin|frangulin a|Frangulin A CID_196979 CHEMBL1172006 CHEBI:5167 ZINC000004098673 HXU301W02A SCHEMBL1426460 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1 DTTVUKLWJFJOHO-FUCRAMRQSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cO;cC(=O)c IMPPAT3_PHYID009704 CID_5273568 Fraxin fraxin CID_5273568 CHEMBL293864 CHEBI:5170 ZINC000004027246 V7M270Y072 SCHEMBL1227439 MolPort-001-683-946 OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cOC))ccc6oc=O)cc6)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 CRSFLLTWRCYNNX-QBNNUVSCSA-N CC1CCC2CCCC(CC3CCCCC3)C2C1 OC1CCC2CCCC(OC3CCCCO3)C2O1 O=c1ccc2cccc(OC3CCCCO3)c2o1 CO;cO[C@@H](C)OC;cO;cOC;coc;c=O IMPPAT3_PHYID009705 CID_3047739 Fraxinol fraxinol|5,7-dimethoxy-6-hydroxycoumarin (fraxinol)|Fraxinol CID_3047739 CHEMBL611349 ZINC000014776066 U330651DTI SCHEMBL7133703 MolPort-000-882-099 COc1cc2oc(=O)ccc2c(c1O)OC COcccoc=O)ccc6cc%10O))OC InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3 PBPNOAHYDPHKFH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;cO IMPPAT3_PHYID009706 CID_14136859 Ligstroside ligstroside|ligustroside|Ligstroside CID_14136859 CHEMBL1086877 CHEBI:149585 ZINC000038143575 83S9SA69C5 MolPort-001-740-657 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=C\C)))CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1 GMQXOLRKJQWPNB-MVVLSVRYSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID009707 CID_10692563 2-[(2S,3E,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid oleoside 11-methyl ester|Oleoside 11-methyl ester CID_10692563 CHEMBL4159745 ZINC000039180894 C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C/[C@@H]OC=C[C@H]/6CC=O)O))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1 XSCVKBFEPYGZSL-JYVCFIOWSA-N CC1CCCCC1CC1CCCCC1 CC1CCCOC1OC1CCCCO1 C=C1CC=COC1OC1CCCCO1 C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID009708 CID_24208770 8-Acetyl-6-hydroxy-7-methoxycoumarin 8-acetyl-7-hydroxy-6-methoxycoumarin CID_24208770 ZINC000002562447 SCHEMBL5427865 CC(=O)c1c(OC)c(O)cc2c1oc(=O)cc2 CC=O)ccOC))cO)ccc6oc=O)cc6 InChI=1S/C12H10O5/c1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h3-5,14H,1-2H3 KSUVXYKSJLPCAO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC(C)=O;cOC;cO;coc;c=O IMPPAT3_PHYID009709 CID_520130 8-Methoxycoumarin 8-methoxycoumarin|8-ome coumarin CID_520130 CHEMBL503184 ZINC000002566047 W3OIY9A2QE SCHEMBL2635928 MolPort-000-880-871 COc1cccc2c1oc(=O)cc2 COcccccc6oc=O)cc6 InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3 ODRDTKMYQDXVGG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 coc;cOC;c=O IMPPAT3_PHYID009710 CID_71440520 Floribin floribin|Floribin CID_71440520 COc1ccc2c(c1O)ccc(=O)o2 COcccccc6O))ccc=O)o6 InChI=1S/C10H8O4/c1-13-8-4-3-7-6(10(8)12)2-5-9(11)14-7/h2-5,12H,1H3 CIWXNUFLRXYBQV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cO;cOC;c=O;coc IMPPAT3_PHYID009711 CID_25244544 Sinapaldehyde glucoside sinapaldehyde glucoside CID_25244544 O=C/C=C/c1cc(OC)c(c(c1)OC)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=C/C=C/cccOC))ccc6)OC)))OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17?/m1/s1 OYTCTPHTVUEGCL-RBKUQZRRSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 c/C=C/C=O;cOC;cOC(C)OC;CO IMPPAT3_PHYID009712 CID_11740722 Mandshurin mandshurin|Mandshurin CID_11740722 ZINC000036400049 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6OC)))ccc=O)o6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(24-2)16(9)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1 VVZGWJFMILUWOO-HFVZKWEFSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1 OC1CCC2CC(OC3CCCCO3)CCC2O1 O=c1ccc2cc(OC3CCCCO3)ccc2o1 CO;cO[C@@H](C)OC;cOC;c=O;coc IMPPAT3_PHYID009713 CAS_28173-52-6 Mannotriose mannotriose OC[C@H]([C@H]([C@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O OC[C@H][C@H][C@H][C@H]C=O))O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O))))))))))))O InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9?,10+,11-,12+,13-,14-,15?,16+,17-,18-/m0/s1 RXVWSYJTUUKTEA-RXQMTUKPSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;CC=O;CO[C@@H](C)OC IMPPAT3_PHYID009714 CID_442977 Imperialine imperialine|kashmirine|Kashmirine|kashimirine (imperialine) CID_442977 CHEMBL1623724 ZINC000008214406 JKN43410XZ MolPort-047-132-858 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 IQDIERHFZVCNRZ-LRCDAWNTSA-N CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 CO;CC(=O)C;CN(C)C IMPPAT3_PHYID009715 CID_131900 Peimine peimine|verticine|Verticine CID_131900 CHEBI:9970 ZINC000008234364 34QDF8UFSY SCHEMBL336637 MolPort-006-823-864 O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 IUKLSMSEHKDIIP-BZMYINFQSA-N C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 CO;CN(C)C IMPPAT3_PHYID009716 CID_161294 Peimisine peimisine CID_161294 ZINC000070454883 SCHEMBL20544867 MolPort-020-005-870 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C))))))))))))))))C InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1 KYELXPJVGNZIGC-GKFGJCLESA-N CC1CC2C3CCC4(CC5CCCCC5C4)CC3CC2C2CCCCC12 OC1CC2C3CCC4(CC3CC2C2CCCCC12)CC1NCCCC1O4 O=C1CC2C3CCC4(C=C3CC2C2CCCCC12)CC1NCCCC1O4 CO;CC(=O)C;CC(=C(C)C)C;COC;CNC IMPPAT3_PHYID009717 CID_101189431 Delafrine delafrine|Delafrine CID_101189431 O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1C[C@@H]([C@H]1[C@H]2CN2CC(C)CCC2[C@@H]1C)O)C O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5C[C@@H][C@H][C@H]6CNCCC)CCC6[C@@H]%10C)))))))))))O)))))))))))C InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1 DRFSPDBMXZHMAP-BRYVYBRZSA-N C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 CO;CN(C)C IMPPAT3_PHYID009718 CID_14240934 Delavine Delavine|delavine|Delavine CID_14240934 Molport-020-005-774 O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@H]%10C)))))))))))))))))))))C InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1 NEMWYOKGHGSVSC-MSSYMPDSSA-N C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 CO;CN(C)C IMPPAT3_PHYID009719 CID_131801351 (1R,2S,6S,9R,10R,11R,14S,15S,18S,20S,23R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one delavinone|Delavinone CID_131801351 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1C2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@@H]2[C@@H]1C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H]C6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@@H]6[C@@H]%10C)))))))))))))))))))))C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23?,24+,25+,27+/m0/s1 MWBJDDYEYGDWCZ-BXMJIADCSA-N CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 CO;CC(=O)C;CN(C)C IMPPAT3_PHYID009720 CID_180322 (1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one (1R,6S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one|ebeinone CID_180322 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CCC1=C2CN2C[C@H](C)CC[C@H]2[C@@H]1C)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CCC=C6CNC[C@H]C)CC[C@H]6[C@@H]%10C)))))))))))))))))))))C InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1 ICSCULPVAJQROK-ILIONMCUSA-N CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 O=C1CC2C3CCC4=C(CN5CCCCC5C4)C3CC2C2CCCCC12 CO;CC(=O)C;CC(=C(C)C)C;CN(C)C IMPPAT3_PHYID009721 CID_21573744 Isoverticine Isoverticine|isoverticine CID_21573744 ZINC000135833834 8EYY30F96F MolPort-046-861-493 O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 IUKLSMSEHKDIIP-RZNVUHDWSA-N C1CCC2CC3C(CCC4C3CC3C5CCCCC5CCC34)CC2C1 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 C1CCC2C(C1)CCC1C2CC2C3CN4CCCCC4CC3CCC21 CO;CN(C)C IMPPAT3_PHYID009722 CID_167691 Peiminine Verticinone|verticinone CID_167691 CHEBI:5886 ZINC000030727228 QUB07U6VTQ SCHEMBL5956998 MolPort-006-823-865 O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 IQDIERHFZVCNRZ-YUYPDVIUSA-N CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 CO;CC(=O)C;CN(C)C IMPPAT3_PHYID009723 CID_3084708 Groenlandicine dehydrocheilanthifoline|dehydrocheilanthifoline|Dehydrocheilanthifoline CID_3084708 ZINC000015264117 MolPort-044-726-839 COc1cc2-c3cc4ccc5c(c4c[n+]3CCc2cc1O)OCO5 COccc-cccccccc6c[n+]%10CCc%14cc%18O)))))))))OCO5 InChI=1S/C19H15NO4/c1-22-18-8-13-12(7-16(18)21)4-5-20-9-14-11(6-15(13)20)2-3-17-19(14)24-10-23-17/h2-3,6-9H,4-5,10H2,1H3/p+1 PGIOBGCIEGZHJH-UHFFFAOYSA-O C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 c1ccc2c(c1)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 cOC;c[n+](c)C;cO;c1cOCO1 IMPPAT3_PHYID009724 CID_14847270 6-Methoxydihydrosanguinarine72401-54-8 (-)8-methoxydihydrosanguinarine CID_14847270 CHEMBL4171637 MolPort-046-158-454 COC1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2 COCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 InChI=1S/C21H17NO5/c1-22-19-13(4-3-11-7-16-17(8-14(11)19)26-9-25-16)12-5-6-15-20(27-10-24-15)18(12)21(22)23-2/h3-8,21H,9-10H2,1-2H3 MHPDDMNAUJQRSW-UHFFFAOYSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3 cC(OC)N(C)c;c1cOCO1 IMPPAT3_PHYID009725 CID_159888 Fumariline (+)-fumariline|fumariline|Fumariline CID_159888 CN1CCc2c([C@@]31Cc1c(C3=O)c3OCOc3cc1)cc1c(c2)OCO1 CNCCcc[C@]6CccC5=O))cOCOc5cc9)))))))))))cccc6)OCO5 InChI=1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1 GGQGUBWFVKJOER-FQEVSTJZSA-N CC1C2C(CCC3CCCC32)CC12CCCC1CC3CCCC3CC12 OC1C2C(CCC3OCOC32)CC12NCCC1CC3OCOC3CC12 O=C1c2c(ccc3c2OCO3)CC12NCCc1cc3c(cc12)OCO3 CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009726 CAS_73710-86-8 Narlumidine narlumidine CN(CCc1cc2OCOc2cc1C(=O)C1OC(=O)c2c1ccc1c2OCO1)C CNCCcccOCOc5cc9C=O)COC=O)cc5cccc6OCO5))))))))))))))))))))))))C InChI=1S/C21H19NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,19H,5-6,9-10H2,1-2H3 IGJQMOASTPRCEK-UHFFFAOYSA-N CC1CC(C(C)C2CCC3CCCC3C2)C2CCC3CCCC3C12 OC1OC(C(O)C2CCC3OCOC3C2)C2CCC3OCOC3C12 O=C1OC(C(=O)c2ccc3c(c2)OCO3)c2ccc3c(c21)OCO3 CN(C)C;c1cOCO1;cC(C)=O;cC(=O)OC IMPPAT3_PHYID009727 CID_15161648 (6Z)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one fumaramine CID_15161648 ZINC000034490823 SCHEMBL2175086 CN(CCc1cc2OCOc2cc1/C=C/1\NC(=O)c2c1ccc1c2OCO1)C CNCCcccOCOc5cc9/C=C\NC=O)cc\5cccc6OCO5))))))))))))))))))))))))C InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24)/b15-7- ZURFNKDWDFKHSG-CHHVJCJISA-N CC1CC(CC2CCC3CCCC3C2)C2CCC3CCCC3C12 OC1NC(CC2CCC3OCOC3C2)C2CCC3OCOC3C12 O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccc3c(c21)OCO3 CN(C)C;c1cOCO1;c/C=C1/ccC(=O)N1 IMPPAT3_PHYID009728 CID_156979 1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)- fumariflorine|Fumariflorine CID_156979 ZINC000005957983 CN(CCc1cc2OCOc2cc1C(=O)O)C CNCCcccOCOc5cc9C=O)O)))))))))))))C InChI=1S/C12H15NO4/c1-13(2)4-3-8-5-10-11(17-7-16-10)6-9(8)12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15) BOZYJTCKDCTZDN-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 CN(C)C;c1cOCO1;cC(=O)O IMPPAT3_PHYID009729 CID_21627986 (1S,8'R)-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol dihydroparfumine|fumaritine|Fumaritine CID_21627986 ZINC000105490305 COc1cc2CCN([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)C COcccCCN[C@]c6cc%10O))))Ccc[C@H]5O))cOCOc5cc9)))))))))))C InChI=1S/C20H21NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20+/m1/s1 YUIGSRGRYOBFRF-UXHICEINSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;cO;CO;c1cOCO1 IMPPAT3_PHYID009730 CID_101630424 (1S,8'R)-6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol fumaritine n-oxide CID_101630424 ZINC000015219610 COc1cc2CC[N+]([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)([O-])C COcccCC[N+][C@]c6cc%10O))))Ccc[C@H]5O))cOCOc5cc9)))))))))))[O-])C InChI=1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20+,21?/m1/s1 GIGLNPLPIFRSFH-PDYHCXRVSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CC[NH2+]C21Cc2ccc3c(c2C1)OCO3 cOC;C[N+](C)([O-])C;cO;CO;c1cOCO1 IMPPAT3_PHYID009731 CID_11131999 Fumarizine fumarizine CID_11131999 ZINC000038288464 COc1c(ccc2c1OCO2)C[C@H]1N(C)CCc2c1cc1OCOc1c2 COcccccc6OCO5)))))))C[C@H]NC)CCcc6ccOCOc5c9 InChI=1S/C20H21NO5/c1-21-6-5-12-8-17-18(25-10-24-17)9-14(12)15(21)7-13-3-4-16-20(19(13)22-2)26-11-23-16/h3-4,8-9,15H,5-7,10-11H2,1-2H3/t15-/m1/s1 XKWJDLVBBYZLBF-OAHLLOKOSA-N C1CC2CCC(CC3CCCC4CC5CCCC5CC34)CC2C1 C1CC2CC3OCOC3CC2C(CC2CCC3OCOC3C2)N1 c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2 cOC;c1cOCO1;CN(C)C IMPPAT3_PHYID009732 CID_155514 4H-Dibenzo(de,g)quinoline-1,2-diol, 5,6,6a,7-tetrahydro-9,10-dimethoxy-6-methyl-, (6aS)- lastourvilline|Lastourvilline CID_155514 COc1cc2-c3c(O)c(O)cc4c3[C@H](Cc2cc1OC)N(C)CC4 COccc-ccO)cO)ccc6[C@H]Cc%10cc%14OC))))))NC)CC6 InChI=1S/C19H21NO4/c1-20-5-4-10-7-14(21)19(22)18-12-9-16(24-3)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 SBGGUHPMRYOCBS-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID009733 CID_303906 N-Methylcorydaldine n-methylcorydaldine CID_303906 CHEMBL504722 CHEBI:67411 ZINC000000487565 SCHEMBL11923834 MolPort-002-515-514 COc1cc2c(cc1OC)CCN(C2=O)C COcccccc6OC))))CCNC6=O))C InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 BDIZBBGNYDRCCA-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCCC2CCCCC21 O=C1NCCc2ccccc21 cOC;cC(=O)N(C)C IMPPAT3_PHYID009734 CID_101630423 Papracinine papracinine|Papracinine CID_101630423 ZINC000015219648 COc1cc2CC[N+]([C@]3(c2cc1O)Cc1c(C3)c2OCOc2cc1)([O-])C COcccCC[N+][C@]c6cc%10O))))CccC5)cOCOc5cc9)))))))))))[O-])C InChI=1S/C20H21NO5/c1-21(23)6-5-12-7-18(24-2)16(22)8-15(12)20(21)9-13-3-4-17-19(14(13)10-20)26-11-25-17/h3-4,7-8,22H,5-6,9-11H2,1-2H3/t20-,21?/m1/s1 JNIPFMUGTLRRJS-VQCQRNETSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CC[NH2+]C21Cc2ccc3c(c2C1)OCO3 cOC;C[N+](C)([O-])C;cO;c1cOCO1 IMPPAT3_PHYID009735 CID_185623 Parfumine parfumine|Parfumine CID_185623 CHEMBL2374322 CHEBI:68994 ZINC000036378770 COc1cc2CCN([C@]3(c2cc1O)Cc1c(C3=O)c2OCOc2cc1)C COcccCCN[C@]c6cc%10O))))CccC5=O))cOCOc5cc9)))))))))))C InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 AHNUBWYOIHCGFN-FQEVSTJZSA-N CC1C2C(CCC3CCCC32)CC12CCCC1CCCCC12 OC1C2C(CCC3OCOC32)CC12NCCC1CCCCC12 O=C1c2c(ccc3c2OCO3)CC12NCCc1ccccc12 cOC;CN(C)C;cO;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009736 CID_120698 Capnoidine (-) adlumidine|(-)-adlumidine|(-)-adlumidine CID_120698 CHEMBL1437488 CHEBI:68991 ZINC000019899010 LV8QH3HB1R CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 CNCCcc[C@@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1 IYGYMKDQCDOMRE-QZTJIDSGSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID009737 CID_157478 (-)-Corlumine (-) corlumine|(-)-corlumine|(-)-corlumine CID_157478 ZINC000031458190 COc1cc2c(cc1OC)CCN([C@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C COcccccc6OC))))CCN[C@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 SZDGAZFTAUFFQH-MOPGFXCFSA-N CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 cOC;CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID009738 CID_5245667 8-Oxocoptisine 8-oxocoptisine|8-oxocoptisine CID_5245667 CHEMBL3612189 ZINC000013459011 SCHEMBL16168521 MolPort-039-338-894 O=c1c2c(ccc3c2OCO3)cc2-c3c(CCn12)cc1c(c3)OCO1 O=ccccccc6OCO5)))))))cc-ccCCn%106)))cccc6)OCO5 InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 UCAFJBSQKXVPDX-UHFFFAOYSA-N CC1C2CCC3CC4CCCC4CC3C2CC2CCC3CCCC3C21 OC1C2C(CCC3OCOC32)CC2C3CC4OCOC4CC3CCN12 O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3 c=O;c1cOCO1;cn(c)C IMPPAT3_PHYID009739 CID_197810 Chelidonine chelidonine CID_197810 CHEMBL496867 CHEBI:31389 ZINC000030727894 4UDG3LY0GT SCHEMBL563820 MolPort-001-742-071 CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1 CNCcc[C@@H][C@H]6cccOCOc5cc9C[C@@H]%13O))))))))))))))cccc6OCO5 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 GHKISGDRQRSCII-ZOCIIQOWSA-N C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1c2c(cc3c1OCO3)C1NCc3c(ccc4c3OCO4)C1CC2 CN(C)C;c1cOCO1;CO IMPPAT3_PHYID009740 CID_102118431 (7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol dihydrofumariline CID_102118431 CN1CCc2c([C@@]31Cc1c([C@H]3O)c3OCOc3cc1)cc1c(c2)OCO1 CNCCcc[C@]6Ccc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5 InChI=1S/C20H19NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7,19,22H,4-5,8-10H2,1H3/t19-,20+/m1/s1 AKCAVBOVRWGORC-UXHICEINSA-N C1CC2CC3CCCC4(CC5CCC6CCCC6C5C4)C3CC2C1 C1CC2CC3OCOC3CC2C2(CC3CCC4OCOC4C3C2)N1 c1cc2c(c3c1CC1(C3)NCCc3cc4c(cc31)OCO4)OCO2 CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID009741 CID_6537302 Fumaridine fumaridine|Fumaridine CID_6537302 COc1c(OC)ccc2c1C(=O)N/C/2=C\c1cc2OCOc2cc1CCN(C)C COccOC))cccc6C=O)N/C/5=C\cccOCOc5cc9CCNC)C InChI=1S/C22H24N2O5/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25)/b16-9- ZMAHFZSTFDAVRW-SXGWCWSVSA-N CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 OC1NC(CC2CCC3OCOC3C2)C2CCCCC12 O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccccc21 cOC;c/C=C1/ccC(=O)N1;c1cOCO1;CN(C)C IMPPAT3_PHYID009742 CID_6442966 Izmirine izmirine|Izmirine CID_6442966 COC1=CC(=O)CC2C1/C(=C\NCc1c(/C=C\2)ccc2c1OC(O2)C)/O COC=CC=O)CCC6/C=C\NCcc/C=C\%10))cccc6OCO5)C))))))))))))/O InChI=1S/C20H21NO5/c1-11-25-17-6-5-12-3-4-13-7-14(22)8-18(24-2)19(13)16(23)10-21-9-15(12)20(17)26-11/h3-6,8,10-11,13,19,21,23H,7,9H2,1-2H3/b4-3-,16-10+ SPOGIZLQHQHSKI-IEZDCIAISA-N CC1CCC2CCCCC3C(CCC2C1)CCC1CCCC13 OC1CCC2CCNCC3C(CCC2C1)CCC1OCOC13 O=C1C=CC2C=CNCc3c(ccc4c3OCO4)C=CC2C1 COC(=CC(=O)C)C;CN/C=C(/O)C;c/C=C\C;CC1OccO1 IMPPAT3_PHYID009743 CID_638255 (-)-Adlumine (-)-adlumine|l-adlumine|(-)-adlumine CID_638255 38W4159DNQ COc1cc2c(cc1OC)CCN([C@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C COcccccc6OC))))CCN[C@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1 SZDGAZFTAUFFQH-RTBURBONSA-N CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 cOC;CN(C)C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID009744 CID_102267534 Lahorine lahoramine|lahorine|Lahorine CID_102267534 ZINC000085994966 C[n+]1ccc2c(c3-c1c1c(c3)ccc3c1OCO3)cc1c(c2)OCO1 C[n+]ccccc-c7ccc5)cccc6OCO5)))))))))))cccc6)OCO5 InChI=1S/C20H14NO4/c1-21-5-4-11-7-16-17(24-9-23-16)8-13(11)14-6-12-2-3-15-20(25-10-22-15)18(12)19(14)21/h2-8H,9-10H2,1H3/q+1 UYUSJSLJASWNQK-UHFFFAOYSA-N C1CC2CC3CCCC4C(CC5CCC6CCCC6C54)C3CC2C1 C1CC2CC3OCOC3CC2C2CC3CCC4OCOC4C3C2N1 c1cc2cc3c(cc2c2cc4ccc5c(c4c-2[nH+]1)OCO5)OCO3 c[n+](C)c;c1cOCO1 IMPPAT3_PHYID009745 CID_5839585 (3E)-3-((6-(2-Dimethylaminoethyl)-1,3-benzodioxol-5-yl)methylidene)-6,7-dimethoxy-2-benzofuran-1-one n-methyldrastine|n-methylhydrastine CID_5839585 COc1c(OC)ccc2c1C(=O)O/C/2=C/c1cc2OCOc2cc1CCN(C)C COccOC))cccc6C=O)O/C/5=C/cccOCOc5cc9CCNC)C InChI=1S/C22H23NO6/c1-23(2)8-7-13-9-18-19(28-12-27-18)11-14(13)10-17-15-5-6-16(25-3)21(26-4)20(15)22(24)29-17/h5-6,9-11H,7-8,12H2,1-4H3/b17-10+ WKXVSXLPAVDRQX-LICLKQGHSA-N CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 OC1OC(CC2CCC3OCOC3C2)C2CCCCC12 O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21 cOC;c/C=C1\ccC(=O)O1;c1cOCO1;CN(C)C IMPPAT3_PHYID009746 CID_15690955 Norjuziphine norjuziphine|Norjuziphine CID_15690955 DZI29V0DP2 COc1ccc2c(c1O)[C@H](NCC2)Cc1ccc(cc1)O COcccccc6O))[C@H]NCC6)))Ccccccc6))O InChI=1S/C17H19NO3/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11/h2-7,14,18-20H,8-10H2,1H3/t14-/m1/s1 BXWMZVREXWPYKF-CQSZACIVSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cO;cOC;CNC IMPPAT3_PHYID009747 CID_4680 Papaverine papaverine|Papaverine CID_4680 CHEMBL19224 CHEBI:28241 ZINC000000056555 DAA13NKG2Q SCHEMBL34702 MolPort-000-881-409 COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC COcccccc6OC))))Ccncccc6ccOC))cc6)OC InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 XQYZDYMELSJDRZ-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cOC;cnc IMPPAT3_PHYID009748 CAS_31225-67-9 Parfumidine parfumidine COc1cc2c(cc1OC)CCN([C@]12Cc2c(C1=O)c1OCOc1cc2)C COcccccc6OC))))CCN[C@@]6CccC5=O))cOCOc5cc9)))))))))))C InChI=1S/C21H21NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9H,6-7,10-11H2,1-3H3/t21-/m0/s1 PSBYWDSXDKNYKB-NRFANRHFSA-N CC1C2C(CCC3CCCC32)CC12CCCC1CCCCC12 OC1C2C(CCC3OCOC32)CC12NCCC1CCCCC12 O=C1c2c(ccc3c2OCO3)CC12NCCc1ccccc12 cOC;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009749 CID_609840 Isorheagenine rheagenine|rhoeagenine|Rhoeagenine CID_609840 CHEBI:168501 CN1CCc2c(C3C1c1ccc4c(c1C(O3)O)OCO4)cc1c(c2)OCO1 CNCCccCC7cccccc6CO%10)O)))OCO5))))))))))cccc6)OCO5 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3 XUYAYNRYVXHNOQ-UHFFFAOYSA-N C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 CN(C)C;cC(O)OC;c1cOCO1 IMPPAT3_PHYID009750 CID_101316818 Norpallidine norpallidine|Norpallidine CID_101316818 ZINC000015216576 COC1=C[C@@]23CCN[C@@H](C2=CC1=O)Cc1c3cc(OC)c(c1)O COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOC))cc6)O InChI=1S/C18H19NO4/c1-22-16-8-11-10(6-14(16)20)5-13-12-7-15(21)17(23-2)9-18(11,12)3-4-19-13/h6-9,13,19-20H,3-5H2,1-2H3/t13-,18-/m1/s1 UAILJXHNUWQNKQ-FZKQIMNGSA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CNC;cOC;cO IMPPAT3_PHYID009751 CID_442236 Fumaricine fumaricine CID_442236 CHEBI:5191 ZINC000030726897 COc1cc2c(cc1OC)CCN([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C COcccccc6OC))))CCN[C@]6Ccc[C@@H]5O))cOCOc5cc9)))))))))))C InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1 QDNMFIYGVRUVCE-LEWJYISDSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID009752 CID_632772 Manske alkaloid F 38 fumarofine|fumarostelline|Fumarofine CID_632772 COc1cc2CCN(C3C(c2cc1O)(O)C(=O)c1c3ccc2c1OCO2)C COcccCCNCCc7cc%11O))))O)C=O)cc5cccc6OCO5))))))))))))C InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(24)18(21)11-3-4-14-17(27-9-26-14)16(11)19(20)23/h3-4,7-8,18,22,24H,5-6,9H2,1-2H3 BJGPRDJBNLOGMI-UHFFFAOYSA-N CC1C2C3CCCCC3CCCC2C2CCC3CCCC3C12 OC1C2C3CCCCC3CCNC2C2CCC3OCOC3C12 O=C1c2c(ccc3c2OCO3)C2NCCc3ccccc3C12 cOC;CN(C)C;cO;CO;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009753 CID_101301 Corydaline corydaline CID_101301 CHEMBL2165401 CHEBI:14027 ZINC000025692299 08N392L8VX SCHEMBL230676 MolPort-001-740-784 COc1cc2CCN3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC COcccCCN[C@@H]c6cc%10OC)))))[C@@H]C)ccC6)cOC))ccc6))OC InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 VRSRXLJTYQVOHC-YEJXKQKISA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C IMPPAT3_PHYID009754 CID_101316764 Fumarophycine fumarophycine CID_101316764 ZINC000085766640 COc1cc2CCN([C@]3(c2cc1O)Cc1c([C@H]3OC(=O)C)c2OCOc2cc1)C COcccCCN[C@]c6cc%10O))))Ccc[C@H]5OC=O)C))))cOCOc5cc9)))))))))))C InChI=1S/C22H23NO6/c1-12(24)29-21-19-14(4-5-17-20(19)28-11-27-17)10-22(21)15-9-16(25)18(26-3)8-13(15)6-7-23(22)2/h4-5,8-9,21,25H,6-7,10-11H2,1-3H3/t21-,22+/m1/s1 VIRGMCFNCOBYML-YADHBBJMSA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;cO;CC(=O)OC;c1cOCO1 IMPPAT3_PHYID009755 CHEMSPIDER_4588367 Quercetin-3-arabinoglucoside Quercetin-3-arabinoglucoside Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1 YNMFDPCLPIMRFD-KSPKLRDJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID009756 CID_179411 O-Methylfumarophycinol (-)fumaricine CID_179411 COc1cc2c(cc1OC)CCN(C12Cc2c([C@@H]1O)c1OCOc1cc2)C COcccccc6OC))))CCNC6Ccc[C@@H]5O))cOCOc5cc9)))))))))))C InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21?/m0/s1 QDNMFIYGVRUVCE-BGERDNNASA-N C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 cOC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID009757 CID_5316094 Corydamine corydamine CID_5316094 ZINC000013408620 CNCCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1 CNCCcccOCOc5cc9cncccc6)cccc6OCO5 InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3 VWHAIQHZMVRBJN-UHFFFAOYSA-N C1CC2CCC(C3CCC4C(CCC5CCCC54)C3)CC2C1 C1OC2CCC(C3CC4CCC5OCOC5C4CN3)CC2O1 c1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2 CNC;c1cOCO1;cnc IMPPAT3_PHYID009758 CID_178829 Bulgaramine bulgaramine CID_178829 COc1cc2c(cc1OC)CCN(C1=C2Cc2c1c1OCOc1cc2)C COcccccc6OC))))CCNC=C7Ccc5cOCOc5cc9))))))))))))C InChI=1S/C21H21NO4/c1-22-7-6-12-9-17(23-2)18(24-3)10-14(12)15-8-13-4-5-16-21(26-11-25-16)19(13)20(15)22/h4-5,9-10H,6-8,11H2,1-3H3 ZAUHTLRQGBUIOI-UHFFFAOYSA-N C1CCC2C(C1)CCCC1C2CC2CCC3CCCC3C21 C1CCC2C(C1)CCNC1C2CC2CCC3OCOC3C21 c1ccc2c(c1)CCNC1=C2Cc2ccc3c(c21)OCO3 cOC;cC(=C(c)N(C)C)C;c1cOCO1 IMPPAT3_PHYID009759 CID_156800 Spiro(7H-indeno(4,5-d)-1,3-dioxole-7,1'(2'H)-isoquinolin)-8(6H)-one,7'-(beta-D-glucopyranosyloxy)-3',4'-dihydro-6'-methoxy-2'-methyl-, (2'S)- parviflorine CID_156800 ZINC000140375645 OC[C@H]1O[C@@H](Oc2cc3c(cc2OC)CCN([C@]23Cc3c(C2=O)c2OCOc2cc3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))CCN[C@@]6CccC5=O))cOCOc5cc9)))))))))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H29NO10/c1-27-6-5-12-7-16(33-2)17(36-25-22(31)21(30)20(29)18(10-28)37-25)8-14(12)26(27)9-13-3-4-15-23(35-11-34-15)19(13)24(26)32/h3-4,7-8,18,20-22,25,28-31H,5-6,9-11H2,1-2H3/t18-,20-,21+,22-,25-,26+/m1/s1 IFLZXNCKAOBSFX-HNYHEDDASA-N CC1C2C(CCC3CCCC32)CC12CCCC1CCC(CC3CCCCC3)CC12 OC1C2C(CCC3OCOC32)CC12NCCC1CCC(OC3CCCCO3)CC12 O=C1c2c(ccc3c2OCO3)CC12NCCc1ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cOC;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID009760 CID_54611245 Microcarpine microcarpine CID_54611245 COc1c(OC)ccc2c1C(=O)O/C/2=C/c1c(CCN(C)C)cc2c(c1O)OCO2 COccOC))cccc6C=O)O/C/5=C/ccCCNC)C))))cccc6O))OCO5 InChI=1S/C22H23NO7/c1-23(2)8-7-12-9-17-21(29-11-28-17)19(24)14(12)10-16-13-5-6-15(26-3)20(27-4)18(13)22(25)30-16/h5-6,9-10,24H,7-8,11H2,1-4H3/b16-10+ JUQYFQUYIWWESV-MHWRWJLKSA-N CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 OC1OC(CC2CCC3OCOC3C2)C2CCCCC12 O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21 cOC;c/C=C1\ccC(=O)O1;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID009761 CID_14526072 (R)-Juziphine (+)juziphine CID_14526072 COc1ccc2c(c1O)C(Cc1ccc(cc1)O)N(CC2)C COcccccc6O))CCcccccc6))O))))))NCC6))C InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3 QRKWLDOOAQAGAE-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cO;cOC;CN(C)C IMPPAT3_PHYID009762 CID_12866383 Adlumidiceine adlumidiceine|adlumidiceine CID_12866383 ZINC000013308302 CN(CCc1cc2OCOc2cc1CC(=O)c1ccc2c(c1C(=O)O)OCO2)C CNCCcccOCOc5cc9CC=O)cccccc6C=O)O)))OCO5)))))))))))))))))))))C InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) ZWRGIDKDYJXLHP-UHFFFAOYSA-N CC(CC1CCC2CCCC2C1)C1CCC2CCCC2C1 OC(CC1CCC2OCOC2C1)C1CCC2OCOC2C1 O=C(Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 CN(C)C;c1cOCO1;cC(C)=O;cC(=O)O IMPPAT3_PHYID009763 CID_189685 Egenine egenine|Egenine|Egenine,(+)- CID_189685 ZINC000005966937 SCHEMBL12904807 CN1CCc2c([C@H]1[C@@H]1O[C@@H](c3c1ccc1c3OCO1)O)cc1c(c2)OCO1 CNCCcc[C@H]6[C@@H]O[C@@H]cc5cccc6OCO5)))))))))O)))))cccc6)OCO5 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1 YMHFBUOKLSWOQF-NSHGMRRFSA-N C1CC2CC3CCCC(C4CCC5C6CCCC6CCC54)C3CC2C1 C1CC2CC3OCOC3CC2C(C2OCC3C2CCC2OCOC23)N1 c1c2c(cc3c1OCO3)C(C1OCc3c1ccc1c3OCO1)NCC2 CN(C)C;c[C@@H](O)OC;c1cOCO1 IMPPAT3_PHYID009764 CID_101280252 4alpha-Methyl-5alpha-cholesta-7,24-dien-3beta-ol 24-dehydrolophenol CID_101280252 ZINC000255237783 CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C CC=CCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 MUPKQZRBZSOULX-SPONXPENSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID009765 CID_76330309 Conckurchine conkurchine|conkurchine|trimethylconkurchine (irehline) CID_76330309 CHEMBL2262637 ZINC000118921501 N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 ALQAUMHHCJMVID-LQOGWUMHSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123 CN;CC=C(C)C;CC=NC IMPPAT3_PHYID009766 CID_15560371 Irehamine irehamine CID_15560371 CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CN[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C22H37NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23-24H,6-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1 DUTRRAKUNDUIQG-KUJPYBTHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CNC;CC=C(C)C;CO IMPPAT3_PHYID009767 CID_92198 Irehdiamine A irehdiamine a|irehdiamine CID_92198 ZINC000006030246 N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C InChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19H,5-12,22-23H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1 XDELLWIDOQOKHV-YZXCLFAISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CN;CC=C(C)C IMPPAT3_PHYID009768 CID_15560372 Irehdiamine B irehdiamine b|kurchamine|Kurchamine CID_15560372 ZINC000034582556 CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C InChI=1S/C22H38N2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1 MTTRNPRLWQGKCB-KUJPYBTHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CNC;CN;CC=C(C)C IMPPAT3_PHYID009769 CID_442978 Irehine irehine CID_442978 CHEBI:5960 ZINC000004098875 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C))))))))C6))C InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 UJGXCOFZMJCRLN-VBFLNORGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CN(C)C;CC=C(C)C IMPPAT3_PHYID009770 CHEMSPIDER_4475189 Conamine conamine|conamine N[C@H]1CCC2(C(=CCC3C2CCC24C3CCC4C(N(C2)C)C)C1)C N[C@H]CCCC=CCCC6CCCC6CCC5CNC8)C))C)))))))))))))C6))C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h4,14,16-20H,5-13,23H2,1-3H3/t14?,16-,17?,18?,19?,20?,21?,22?/m0/s1 MDZRHDNUSKCTSP-MLCXWSTKSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN;CN(C)C;CC=C(C)C IMPPAT3_PHYID009771 CID_441082 Conessine conessine CID_441082 CHEMBL191703 CHEBI:27965 ZINC000004097188 EZ38J9BBDF SCHEMBL791146 MolPort-004-955-852 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 GPLGAQQQNWMVMM-MYAJQUOBSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CC=C(C)C IMPPAT3_PHYID009772 CID_101614311 Cyclofuntumienol cyclofuntumienol|Cyclofuntumienol CID_101614311 ZINC000255199424 C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C C/C=C\CC)C))/CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h8,20-22,24-27,32H,9-19H2,1-7H3/b23-8-/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1 BHLIFYSVSGTVMZ-MDSWOMCASA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C/C=C(\C)C;CO IMPPAT3_PHYID009773 CID_442240 Farinosin farinosin|Farinosin CID_442240 CHEBI:4977 O=C1C=C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C O=CC=C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)[C@]5C)O))))))))C InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1 CYMAWWCMMZZOTB-KJMJJSJTSA-N CC1CC2CC3CCC(C)C(C)C3CC2C1 CC1C(O)CCC2CC3OC(O)CC3CC21 C=C1C(=O)C=CC2CC3OC(=O)CC3CC12 C=C1CCC=CC1=O;COC(=O)C;CO IMPPAT3_PHYID009774 CHEMSPIDER_229652 Pulchellin B Pulchellin B CC(=O)OC1CC2(C(C1O)C(=C)CC1C(C2)C(=C)C(=O)O1)C CC=O)OCCCCC5O))C=C)CCCC7)C=C)C=O)O5))))))))C InChI=1S/C17H22O5/c1-8-5-12-11(9(2)16(20)22-12)6-17(4)7-13(21-10(3)18)15(19)14(8)17/h11-15,19H,1-2,5-7H2,3-4H3 GKIVNOIHPVZYOA-UHFFFAOYSA-N CC1CC2CC(C)C3CCCC3CC2C1C CC1CC2OC(O)C(C)C2CC2CCCC12 C=C1CC2OC(=O)C(=C)C2CC2CCCC12 COC(C)=O;CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID009775 CID_12442910 Spathulin spathulin|Spathulin CID_12442910 CC(=O)O[C@H]1[C@@H]2OC(=O)C(=C)[C@H]2[C@H]([C@]2([C@H]([C@@H]1C)[C@@H](O)C[C@H]2O)C)OC(=O)C CC=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H][C@][C@H][C@@H]%10C))[C@@H]O)C[C@H]5O)))))C))OC=O)C InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(25-9(3)20)8(2)14-11(22)6-12(23)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1 DBJWOTDYVYVATC-DWVBCWGVSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 CC(=O)OC;C=C1CCOC1=O;CO IMPPAT3_PHYID009776 CID_267247 Gaillardin gaillardin|Gaillardin CID_267247 CHEMBL490386 CHEBI:5240 ZINC000004098105 CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O CC=O)O[C@H]C[C@@][C@H][C@H]5C=C[C@H][C@H]C7)C=C)C=O)O5))))))C))))C)O InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1 UTPGJEROJZHISI-DFGCRIRUSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2C=CC3CCCC3CC12 CC(=O)OC;CC(=CC)C;C=C1CCOC1=O;CO IMPPAT3_PHYID009777 CID_14241091 Pulchellin C pulchellin c|Pulchellin C CID_14241091 CHEMBL402449 ZINC000029133979 O[C@H]1[C@H](O)C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C O[C@H][C@H]O)C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C15H20O4/c1-7-9-4-10-8(2)13(17)11(16)5-15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13-,15-/m1/s1 IHJJQRWGZDGKAE-AOWZIMASSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID009778 CID_101297637 Pulchellin E pulchellin e|Pulchellin E CID_101297637 ZINC000105331284 CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C CC=O)O[C@H][C@H]O)C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C17H22O5/c1-8-11-5-12-9(2)15(21-10(3)18)13(19)6-17(12,4)7-14(11)22-16(8)20/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13-,14-,15-,17-/m1/s1 SLPRVQMWUDZQNX-DZGCXMPZSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CC(=O)OC;CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID009779 CID_101297602 Pulchellin F pulchellin f|Pulchellin F CID_101297602 C/C=C(\C(=O)O[C@@H]1C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C(=C)[C@H]1O)/C C/C=C\C=O)O[C@@H]C[C@]C)C[C@H]OC=O)C=C)[C@H]5C[C@H]9C=C)[C@H]%13O))))))))))))))))/C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-16-9-20(5)8-15-13(11(3)19(23)24-15)7-14(20)12(4)17(16)21/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15-,16-,17-,20+/m1/s1 WQDAWTVPENXPFQ-DGKDRAMNSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 C/C=C(/C)C(=O)OC;C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID009780 CID_12309649 Neopulchellin neopulchellin|Neopulchellin CID_12309649 CHEMBL519381 ZINC000042887586 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1[C@@H](O)C[C@H]2O)C C[C@@H]C[C@H]OC=O)C=C)[C@H]5C[C@][C@H]%10[C@@H]O)C[C@H]5O)))))C InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,13-,15-/m1/s1 BPUNWVGCTMEMKQ-XNPDFKGTSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C=C1CCOC1=O;CO IMPPAT3_PHYID009781 CID_257280 Pulchellin pulchellin|Pulchellin CID_257280 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1[C@@H](O)C[C@H]2O)C C[C@@H]C[C@@H]OC=O)C=C)[C@H]5C[C@][C@H]%10[C@@H]O)C[C@H]5O)))))C InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11+,12-,13-,15-/m1/s1 BPUNWVGCTMEMKQ-YMWQRJDOSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C=C1CCOC1=O;CO IMPPAT3_PHYID009782 CID_101286249 Pulchellon pulchellon|Pulchellon CID_101286249 ZINC000238735886 C[C@@H]1CC(=O)[C@@H]2[C@@]3([C@H]1[C@](C)(C2)[C@@H](C3)O)O C[C@@H]CC=O)[C@@H][C@@][C@H]6[C@]C)C5)[C@@H]C5)O))))O InChI=1S/C12H18O3/c1-6-3-8(13)7-4-11(2)9(14)5-12(7,15)10(6)11/h6-7,9-10,14-15H,3-5H2,1-2H3/t6-,7-,9-,10?,11-,12+/m1/s1 JNPHSTNWTXPSFQ-HHYMBRLLSA-N CC1CCC2C3CCC2C1C3 OC1CCC2C3CCC2C1C3 O=C1CCC2C3CCC2C1C3 CC(=O)C;CO IMPPAT3_PHYID009783 CID_14137163 Pulchelloid A pulchelloid a|Pulchelloid A CID_14137163 ZINC000238736450 C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2O)C(=C)C(=O)O1)C)O)/C C/C=C\C=O)O[C@H]C[C@H][C@@][C@@H]5[C@H]C)[C@@H]O)[C@H][C@H][C@H]7O))C=C)C=O)O5))))))))C))O))))))/C InChI=1S/C20H28O7/c1-6-8(2)18(24)26-11-7-12(21)20(5)14(11)10(4)15(22)16-13(17(20)23)9(3)19(25)27-16/h6,10-17,21-23H,3,7H2,1-2,4-5H3/b8-6-/t10-,11-,12+,13+,14+,15+,16+,17+,20+/m0/s1 MPPUQBHRJQOHGA-KXIHVOMESA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C/C=C(/C)C(=O)OC;CO;C=C1CCOC1=O IMPPAT3_PHYID009784 CID_101652303 Pulchelloid C pulchelloid c|Pulchelloid C CID_101652303 ZINC000169642245 C/C=C(\C(=O)O[C@@H]1C[C@@H]([C@@H]2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C)O)/C C/C=C\C=O)O[C@@H]C[C@@H][C@@H][C@]5C)[C@@H]O)[C@H][C@H]C[C@H]7C)))OC=O)C5=C)))))))))O))))))/C InChI=1S/C20H28O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6-/t10-,12+,13+,14-,15-,16-,17+,20-/m1/s1 WUMRXBPDXGXSJC-ZZRWZUCJSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C/C=C(/C)C(=O)OC;CO;C=C1CCOC1=O IMPPAT3_PHYID009785 CID_21604823 Galiridoside galiridoside|Galiridoside CID_21604823 ZINC000095911563 SCHEMBL9057635 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2C3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O[C@H]3C6)))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H22O9/c1-14-7(24-14)4-15(20)2-3-21-13(11(14)15)23-12-10(19)9(18)8(17)6(5-16)22-12/h2-3,6-13,16-20H,4-5H2,1H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 RUROMUOJORASTD-VOAFIZDZSA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@@H]1O[C@]1(C)C IMPPAT3_PHYID009786 CID_180538 (2S,3R,4S,5S,6R)-2-[[(4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol gluroside CID_180538 OC[C@H]1O[C@@H](OC2OC=C[C@@H]3[C@H]2[C@@](C)(O)CC3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=C[C@@H][C@H]6[C@@]C)O)CC5))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13?,14+,15+/m1/s1 BBBYCKMTZMMVAZ-LDADUKJHSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](OC1CCC=CO1)C IMPPAT3_PHYID009787 CID_10044294 Harpagide harpagide CID_10044294 MolPort-020-005-711 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(C2C(C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@]C6CC)O)C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14?,15-/m1/s1 XUWSHXDEJOOIND-OWYCLSEOSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C IMPPAT3_PHYID009788 CID_5489090 Centaurein centaurein CID_5489090 CHEMBL484037 Y985P9U3S7 OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1 GGMCFLXPZMBJMV-NPVWYNPDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;cO;cOC;c=O IMPPAT3_PHYID009789 CID_5320435 Patulitrin patulitrin|Patulitrin CID_5320435 CHEMBL480855 ZINC000033833251 MolPort-001-740-418 OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccccccc6)O))O)))))cc=O)c6cc%10OC)))O))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1 AFCDXKGLUDDXCK-LMTLLXHESA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;cO;c=O;cOC IMPPAT3_PHYID009790 CID_5320826 Quercetagitrin quercetagetin-7-glucoside (quercetagetrin)|quercetagitrin|Quercetagitrin CID_5320826 CHEMBL496680 4DX1W79Z8Y SCHEMBL3266733 MolPort-044-754-065 OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccccccc6)O))O)))))cc=O)c6cc%10O))O))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1 IDTDRZPBDLMCLB-HSOQPIRZSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;cO;c=O IMPPAT3_PHYID009791 CID_442935 (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one vasicinone CID_442935 CHEMBL3120244 CHEBI:9936 ZINC000100064968 G6T5819NXM MolPort-039-338-135 O[C@H]1CCn2c1nc1ccccc1c2=O O[C@H]CCnc5ncccccc6c%10=O InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1 SDIVYZXRQHWCKF-VIFPVBQESA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2CCCN21 O=c1c2ccccc2nc2n1CCC2 CO;cn(c)C;cnc;c=O IMPPAT3_PHYID009792 CID_11968867 Asperulosidic acid asperulosidic acid|asperulosidic|asperulosidic CID_11968867 CHEMBL460030 CHEBI:167730 ZINC000031157455 39LA4NOT5K SCHEMBL422107 MolPort-001-740-889 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)C)))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 DGDWCRWJRNMRKX-DILZHRMZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC(=CC)C;COC(C)=O IMPPAT3_PHYID009793 CID_12315350 Deacetylasperulosidic acid deacetylasperulosidic acid|deacetylasperulosidic acid|Deacetylasperulosidic acid|10-deacetylasperulosidic acid|asperulosidic acid, deacetyl CID_12315350 ZINC000035942939 00399V6E44 MolPort-039-141-215 OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@@H][C@H][C@@H]5[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 ZVXWFPTVHBWJOU-YYFGDFGFSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC(=CC)C;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID009794 CID_185774 Galioside galioside CID_185774 CHEMBL485798 ZINC000031502642 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]O)CO))C=C5)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 XJMPAUZQVRGFRE-DUMNYRKASA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=CC IMPPAT3_PHYID009795 CID_21602024 Daphylloside daphylloside|Daphylloside CID_21602024 CHEMBL3937733 ZINC000031159654 SCHEMBL9057631 MolPort-001-741-553 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)C)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1 YSOBQIMODQOGKQ-HOZAMIDDSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=CC)C;COC(C)=O IMPPAT3_PHYID009796 CID_442433 Scandoside methyl ester scandoside-me-ester|scandoside methyl ester|feretoside CID_442433 CHEMBL516850 CHEBI:9046 ZINC000004098352 SCHEMBL20572206 MolPort-039-052-553 OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 WSGPLSDARZNMCW-LPGRTNKPSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC(=CC)C;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID009797 CID_124062 Rubiadin 1,3-dihydroxy-2-methylanthraquinone|rubiadin|Rubiadin CID_124062 CHEMBL251251 CHEBI:69533 ZINC000004098705 CY0UH3X06R SCHEMBL1426928 MolPort-003-824-764 O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C O=Ccccccc6C=O)cc%10cO)ccc6)O))C InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 IRZTUXPRIUZXMP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID009798 CID_637584 Epipinoresinol epipinoresinol CID_637584 CHEMBL487611 CHEBI:132821 ZINC000012153081 6YKG9JJC1S SCHEMBL10019016 MolPort-039-338-792 COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O COcccccc6O))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1 HGXBRUKMWQGOIE-WZBLMQSHSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID009799 CID_14423521 Ursolic aldehyde ursolic aldehyde CID_14423521 CHEMBL465571 ZINC000040880160 SCHEMBL22273476 O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C O=C[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 VLFUANNVMXKBPF-ZAPOICBTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC=C(C)C;CO IMPPAT3_PHYID009800 CID_127671 Galphimine B galphimine b|Galphimine B CID_127671 CHEMBL523722 ZINC000042876273 COC(=O)[C@@]12CC[C@@]3([C@@H]([C@@]1(C)CC[C@@]1([C@@]2(O)CC(=CC1)C)C)[C@H](O)C[C@@]1([C@H]3C=CC(=O)OC1)[C@H](O)C)C COC=O)[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@@]%10O)CC=CC6))C))))C)))))[C@H]O)C[C@@][C@H]6C=CC=O)OC7))))))[C@H]O)C))))))C InChI=1S/C30H44O7/c1-18-9-10-25(3)11-13-27(5)23-20(32)16-28(19(2)31)17-37-22(33)8-7-21(28)26(23,4)12-14-29(27,24(34)36-6)30(25,35)15-18/h7-9,19-21,23,31-32,35H,10-17H2,1-6H3/t19-,20-,21+,23+,25-,26+,27-,28+,29+,30+/m1/s1 MYRCCYOWAVWIKR-NHBPQBDCSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=CC2C(CCC3C2CCC2C4CC=CCC4CCC23)CO1 COC(C)=O;CO;CC=C(C)C;COC(=O)C=CC IMPPAT3_PHYID009801 CID_11267348 Atroviridin atroviridin CID_11267348 CHEMBL4218812 CHEBI:174366 ZINC000014618653 Oc1ccc2c(c1)c(=O)c1c(o2)c(O)c2c(c1O)C=CC(O2)(C)C Occcccc6)c=O)cco6)cO)ccc6O))C=CCO6)C)C InChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3 LPOCFPIHJNBUIN-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID009802 CID_123908 Hydroxycitric acid (-) hydroxycitric acid|(-)-hydroxycitric acid|(-)hydroxycitric acid|hydroxycitric acid CID_123908 CHEMBL2007728 CHEBI:176344 SCHEMBL108615 MolPort-022-383-270 OC(=O)CC(C(C(=O)O)O)(C(=O)O)O OC=O)CCCC=O)O))O))C=O)O))O InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13) ZMJBYMUCKBYSCP-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID009803 CID_550088 1,1-Dimethyl-3-methylene-2-vinylcyclohexane 1,1-dimethyl-3-methylene-2-vinylcyclohexane|2-ethenyl-1,1-dimethyl-3-methylene cyclohexane CID_550088 C=CC1C(=C)CCCC1(C)C C=CCC=C)CCCC6C)C InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 YRBXRKRLOGXJAN-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=CC;C=C(C)C IMPPAT3_PHYID009804 CID_3082861 Ginsenol ginsenol|Ginsenol CID_3082861 CHEMBL470270 CC1(C)C[C@@]2([C@@]3([C@H]1CC[C@@]2(C)CCC3)C)O CCC)C[C@@][C@@][C@H]5CC[C@@]6C)CCC8)))))))C))O InChI=1S/C15H26O/c1-12(2)10-15(16)13(3)7-5-8-14(15,4)11(12)6-9-13/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1 QOXUIQMPPDIDGM-PMOUVXMZSA-N C1CC2CCC3CCC2C3C1 C1CC2CCC3CCC2C3C1 C1CC2CCC3CCC2C3C1 CO IMPPAT3_PHYID009805 CID_90470517 Bronianone bronianone CID_90470517 C/C(=C\CC1CC2(C/C=C(/CCC=C(C)C)\C)C(=O)C(CC=C(C)C)C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)/CCC=C(C)C C/C=C\CCCCC/C=C/CCC=CC)C)))))\C))))C=O)CCC=CC)C))))C=O)C=C6OC%10C)C))))C=O)cccccc6)O))O)))))))))))))))/CCC=CC)C InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)18-20-33-26-43(24-23-31(8)16-12-14-28(3)4)40(48)34(21-17-29(5)6)39(47)37(41(43)49-42(33,9)10)38(46)32-19-22-35(44)36(45)25-32/h13-14,17-19,22-23,25,33-34,44-45H,11-12,15-16,20-21,24,26H2,1-10H3/b30-18+,31-23+ ZEWZQRHKUNBKJT-DNTSPUNQSA-N CC1CC(C)C(C(C)C2CCCCC2)C2CCCCC12 OC1CC(O)C(C(O)C2CCCCC2)C2OCCCC12 O=C1CC(=O)C2CCCOC2=C1C(=O)c1ccccc1 C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C;CC(=O)C;cC(=O)C(=C(C)OC)C(=O)C;cO IMPPAT3_PHYID009806 CID_9953366 Rubraxanthone rubraxanthone CID_9953366 CHEMBL458846 CHEBI:66318 ZINC000013393279 SCHEMBL8664946 COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(cc1O)O COccO)cccc6C/C=C/CCC=CC)C)))))\C)))))c=O)cco6)cccc6O)))O InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ JLTSTSRANGPLOQ-RIYZIHGNSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;C/C=C(/C)C;CC=C(C)C;c=O;coc IMPPAT3_PHYID009807 CID_11754819 Cowanin cowanin CID_11754819 CHEMBL458845 ZINC000036413522 COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O COccO)cccc6C/C=C/CCC=CC)C)))))\C)))))c=O)cco6)cccc6O))CC=CC)C)))))O InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ GVDDDYKLKUMEGV-WOJGMQOQSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;C/C=C(/C)C;CC=C(C)C;c=O;coc IMPPAT3_PHYID009808 CID_101671063 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one cowanol CID_101671063 CHEMBL4451474 ZINC000213579434 OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1C/C=C(/CCC=C(C)C)\C)OC)O)/C OC/C=C/CccO)cccc6O))c=O)cco6)cccc6C/C=C/CCC=CC)C)))))\C)))))OC)))O)))))))))))))/C InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+ BXFCPUCGPCDZKT-BEQMOXJMSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CO;cOC;cO;C/C=C(/C)C;c=O;coc;CC=C(C)C IMPPAT3_PHYID009809 CID_10386850 Cowaxanthone cowaxanthone CID_10386850 CHEMBL517161 ZINC000015120682 COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C COcccccc6O)))occc6=O))cO)ccc6)O))C/C=C/CCC=CC)C)))))\C InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-15-17(25)11-21-22(23(15)27)24(28)16-10-20(29-4)18(26)12-19(16)30-21/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ VEGUCVDYIMCIAZ-RIYZIHGNSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009810 CID_11518330 Norcowanin norcowanin|Norcowanin CID_11518330 CHEMBL463409 ZINC000013393282 SCHEMBL12241932 C/C(=C\Cc1c(O)c(O)cc2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)/CCC=C(C)C C/C=C\CccO)cO)ccc6c=O)cco6)cccc6O))CC=CC)C)))))O))))))))))))))/CCC=CC)C InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-24-22(14-21(30)26(19)31)34-23-13-20(29)18(11-9-16(3)4)27(32)25(23)28(24)33/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ YACCKSNWKYYRID-LICLKQGHSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 C/C=C(\C)C;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID009811 CID_54557004 1,3,6-Trihydroxy-2,5-bis(3-methyl-2-butenyl)-7-methoxyxanthone 1,3,6-trihydroxy-7-methoxy- 2-5-bis(3-methyl-2-butenyl)xanthone|1,3,6-trihydroxy-7-methoxy-2,5-bis-(3-methyl-2-butenyl)xanthone CID_54557004 ZINC000014727626 COc1cc2c(=O)c3c(oc2c(c1O)CC=C(C)C)cc(c(c3O)CC=C(C)C)O COcccc=O)ccoc6cc%10O))CC=CC)C)))))))cccc6O))CC=CC)C)))))O InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3 ZNWIPEDYTLRLNK-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc;cO;CC=C(C)C IMPPAT3_PHYID009812 CID_9991606 Hydroxycitric acid lactone hydroxycitric acid lactone|(-)-hydroxycitric acid lactone|(-)- hydroxycitric acid lactone CID_9991606 CHEMBL2165253 CHEBI:68235 ZINC000015115257 7X481546MI SCHEMBL6541949 O=C1O[C@@H]([C@](C1)(O)C(=O)O)C(=O)O O=CO[C@@H][C@]C5)O)C=O)O)))C=O)O InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1 PFHZIWAVXDSFTB-CVYQJGLWSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CC(=O)OC;CO;CC(=O)O IMPPAT3_PHYID009813 CID_11135781 Isogarcinol cambogin|isogarcinol|Isogarcinol|cambogin CID_11135781 CHEMBL458934 ZINC000044361207 SCHEMBL14865599 MolPort-044-561-821 CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C CC=CC[C@]C=O)C=C[C@@]C6=O))C[C@@H]CO6)C)C))CC=CC)C))))))C[C@H]C8C)C))CC=CC)C))))))))C=O)cccccc6)O))O)))))))))))C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1 KXTNVBQRLRYVCO-LPSZMIQCSA-N CC(C1CCCCC1)C1C(C)C2CCCC3(CCCCC13)C2C OC(C1CCCCC1)C1C(O)C2CCCC3(CCCOC13)C2O O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1 cC(=O)C(=C(C)OC)C(=O)C;CC=C(C)C;cO;CC(=O)C IMPPAT3_PHYID009814 CID_5490884 Garcinol Garcinol|camboginol|garcinol CID_5490884 CC(=CC[C@]12C(=O)/C(=C(\c3ccc(c(c3)O)O)/O)/C(=O)[C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C CC=CC[C@]C=O)/C=C\cccccc6)O))O)))))/O))/C=O)[C@@]C6=O))C[C@@H]C=C)C))CC=CC)C))))))C[C@H]C8C)C))CC=CC)C)))))))))))))C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28+,37+,38-/m0/s1 DTTONLKLWRTCAB-UDFURZHRSA-N CC1C2CCCC1C(C)C(CC1CCCCC1)C2C OC1C2CCCC1C(O)C(CC1CCCCC1)C2O O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O CC=C(C)C;c/C(O)=C(/C(=O)C)C(=O)C;cO;CC(=O)C;C=C(C)C IMPPAT3_PHYID009815 CID_102060338 Rheediaxanthone A rheediaxanthone-a CID_102060338 ZINC000014686335 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C OcccOCC)C)C=Cc6cc%10c=O)cco6)cO)ccc6)C=CCO6)C)C InChI=1S/C23H20O6/c1-22(2)8-6-12-15(28-22)10-14(24)16-17(25)13-9-11-5-7-23(3,4)29-19(11)18(26)21(13)27-20(12)16/h5-10,24,26H,1-4H3 GSAPUFLPLOSGII-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 OC1C2CC3CCCOC3CC2OC2C3CCCOC3CCC12 O=c1c2cc3c(cc2oc2c4c(ccc12)OCC=C4)OCC=C3 cO;cOC;cC=CC;c=O;coc IMPPAT3_PHYID009816 CID_11599836 (Z)-4-[(2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid gambogic acid|gambogic-acid CID_11599836 CHEMBL265955 SCHEMBL12045554 CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC(C4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C CC=CCccO[C@@][C@@]C/C=C\C=O)O))/C))))OCC5C[C@H]C7=O))C=C9C=O)c%13ccc%17O[C@]C)CCC=CC)C)))))C=C6))))))O)))))))))C)C))))))))))C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36-,37+,38-/m1/s1 GEZHEQNLKAOMCA-JDDSCDDDSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cOC;C/C=C(/C)C(=O)O;COC;CC(=O)C;cC(=O)C(=CC)C;cC=CC;cO IMPPAT3_PHYID009817 CID_15382978 Garbogiol garbogiol CID_15382978 CHEBI:174396 CC1Oc2c(C1(C)C)c1oc3c(O)ccc(c3c(=O)c1c(c2)O)O CCOccC5C)C))coccO)cccc6c=O)c%10cc%14)O)))))O InChI=1S/C18H16O6/c1-7-18(2,3)14-11(23-7)6-10(21)13-15(22)12-8(19)4-5-9(20)16(12)24-17(13)14/h4-7,19-21H,1-3H3 KIUHCQDWGHJIMP-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2OC2C3CCOC3CCC12 O=c1c2ccccc2oc2c3c(ccc12)OCC3 cOC;coc;cO;c=O IMPPAT3_PHYID009818 CID_10906409 Biflavanone biflavanone CID_10906409 SCHEMBL6704259 O=C1CC(Oc2c1cccc2)(c1ccccc1)C1(CC(=O)c2c(O1)cccc2)c1ccccc1 O=CCCOcc6cccc6)))))))cccccc6))))))CCC=O)ccO6)cccc6))))))))cccccc6 InChI=1S/C30H22O4/c31-25-19-29(21-11-3-1-4-12-21,33-27-17-9-7-15-23(25)27)30(22-13-5-2-6-14-22)20-26(32)24-16-8-10-18-28(24)34-30/h1-18H,19-20H2 VKXZCPLFHFDCCT-UHFFFAOYSA-N CC1CC(C2CCCCC2)(C2(C3CCCCC3)CC(C)C3CCCCC3C2)CC2CCCCC12 OC1CC(C2CCCCC2)(C2(C3CCCCC3)CC(O)C3CCCCC3O2)OC2CCCCC12 O=C1CC(c2ccccc2)(C2(c3ccccc3)CC(=O)c3ccccc3O2)Oc2ccccc21 cC(=O)C;cOC IMPPAT3_PHYID009819 CID_155169 Kolaflavanone kolaflavanone CID_155169 CHEBI:28521 ZINC000004098327 VY4E467596 SCHEMBL4742819 COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O COcccccc6O)))[C@H]OccC=O)[C@@H]6O)))cO)ccc6[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))O InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1 GJWXCPDVDRIBKP-CNTBMXMRSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID009820 CID_5366120 (E)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid isomorellic acid CID_5366120 CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))\C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)C)C=C6))))))O)))))))))))C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+ COVMVPHACFXMAX-LICLKQGHSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cOC;cC(=O)C(=CC)C;COC;C/C=C(\C)C(=O)O;CC(=O)C;cC=CC;cO IMPPAT3_PHYID009821 CID_54580250 Morellic acid morellic acid CID_54580250 CHEMBL1765391 ZINC000071318051 CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C CC=CCccO[C@]C=C[C@@H]C[C@H]6CO[C@@]9C/C=C\C=O)O))/C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)C)C=C6))))))O)))))))))))C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 COVMVPHACFXMAX-OYNOKLRGSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cOC;cC(=O)C(=CC)C;COC;C/C=C(/C)C(=O)O;CC(=O)C;cC=CC;cO IMPPAT3_PHYID009822 CID_6438568 Neogambogic acid neogambogic-acid CID_6438568 MolPort-027-720-685 CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(CCC=C(C)C)CC2O)O)C CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))\C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)CCC=CC)C)))))CC6O)))))))O)))))))))))C InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+ BLDWFKHVHHINGR-FYJGNVAPSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)CCCO3 CC=C(C)C;cOC;cC(=O)C(=CC)C;COC;C/C=C(\C)C(=O)O;CC(=O)C;CO;cO IMPPAT3_PHYID009823 CID_6857794 Garcinolic acid garcinolic acid|garcinolic-acids CID_6857794 CHEMBL1456870 SCHEMBL13287227 CC(=CCc1c2OC34C(=CCCC3C(O[C@@]4(C/C=C(/C(=O)O)\C)C(=O)O)(C)C)C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)C CC=CCccOCC=CCCC6CO[C@@]9C/C=C/C=O)O))\C))))C=O)O))))C)C))))))C=O)c6ccc%10OCC)CCC=CC)C)))))C=C6))))))O)))))))))))C InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1 VDSCKSOYNLTQSY-VGJPRPLGSA-N CC1C2CC3CCCCC3CC2CC23CCCC2CCCC13 OC1C2CC3CCCOC3CC2OC23COCC2CCCC13 O=C1C2=CCCC3COCC23Oc2cc3c(cc21)C=CCO3 CC=C(C)C;cOC;cC(=O)C(=CC)C;COC;C/C=C(\C)C(=O)O;CC(=O)O;cC=CC;cO IMPPAT3_PHYID009824 CID_5464454 Morelloflavone morelloflavone|Morelloflavone|morelloflevone|morello-flavone CID_5464454 CHEMBL1215433 SCHEMBL2383075 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10ccO)cccc6occc6=O)))cccccc6)O))O)))))))))O))))))))O InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1 GFWPWSNIXRDQJC-LMSSTIIKSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12 cO;cOC;cC(=O)C;coc;c=O IMPPAT3_PHYID009825 CID_5480834 Volkensiflavone volkensiflavone|Talbotaflavone|Volkensiflavone|talbotaflavone|volkensiflavone(talbataflavone) CID_5480834 ZINC000026183769 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))))O InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1 YOGANETYFUQWIM-LMSSTIIKSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12 cO;cOC;cC(=O)C;coc;c=O IMPPAT3_PHYID009826 CID_364825 2-(1,1-Dimethyl-2-propenyl)-1,4,5-trihydroxy-9H-xanthen-9-one 12b-hydroxy-des-d-garcigerrin a CID_364825 CHEMBL4097066 C=CC(c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)ccc1)(C)C C=CCcccO)ccc6O))c=O)cco6)cO)ccc6))))))))))))C)C InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)17-13(15(10)22)14(21)9-6-5-7-11(19)16(9)23-17/h4-8,19-20,22H,1H2,2-3H3 ZLVHCWPTRLJYOL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 C=CC;cO;c=O;coc IMPPAT3_PHYID009827 CID_10348920 Garcilivin A garcilivin a|Garcilivin A CID_10348920 CHEMBL454538 ZINC000044358570 CC1=C[C@@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O CC=C[C@@H][C@]CC6))C)/C=C/cccO)ccc6O))occc6=O))cccc6O))))))))))))))))cccO)ccc6O))occc6=O))cccc6O InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m1/s1 XYRCPMXSIHHGSO-OOJAHBNDSA-N CC1C2CCCCC2CC2CC(CCC3CCCCC3C3CCC4C(C3)CC3CCCCC3C4C)CCC21 OC1C2CCCCC2OC2CC(CCC3CCCCC3C3CCC4C(C3)OC3CCCCC3C4O)CCC21 O=c1c2ccccc2oc2cc(C=CC3CCC=CC3c3ccc4c(=O)c5ccccc5oc4c3)ccc12 CC(=CC)C;cO;coc;c=O;c/C=C/C IMPPAT3_PHYID009828 CHEMSPIDER_35014697 Garcilivin B Garcilivin B CC(=CC1CC(C)(/C=C/c2cc(O)c3c(c2O)oc2c(c3=O)cccc2O)Oc2c1ccc1c2oc2c(c1=O)c(O)ccc2O)C CC=CCCCC)/C=C/cccO)ccc6O))occc6=O))cccc6O)))))))))))))))Occ6cccc6occc6=O))cO)ccc6O)))))))))))))))))))C InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+ QSAFXQIKPWJREW-VAWYXSNFSA-N CC1C2CCCCC2CC2CC(CCC3CCC4CCC5C(C)C6CCCCC6CC5C4C3)CCC21 OC1C2CCCCC2OC2CC(CCC3CCC4CCC5C(O)C6CCCCC6OC5C4O3)CCC21 O=c1c2ccccc2oc2cc(C=CC3CCc4ccc5c(=O)c6ccccc6oc5c4O3)ccc12 CC=C(C)C;coc;c=O;c/C=C/C;cO;cOC IMPPAT3_PHYID009829 CID_10031809 Garcilivin C garcilivin c|Garcilivin C CID_10031809 CHEMBL499445 ZINC000049889144 CC1=C[C@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O CC=C[C@H][C@]CC6))C)/C=C/cccO)ccc6O))occc6=O))cccc6O))))))))))))))))cccO)ccc6O))occc6=O))cccc6O InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36-/m0/s1 XYRCPMXSIHHGSO-VDSQSLJXSA-N CC1C2CCCCC2CC2CC(CCC3CCCCC3C3CCC4C(C3)CC3CCCCC3C4C)CCC21 OC1C2CCCCC2OC2CC(CCC3CCCCC3C3CCC4C(C3)OC3CCCCC3C4O)CCC21 O=c1c2ccccc2oc2cc(C=CC3CCC=CC3c3ccc4c(=O)c5ccccc5oc4c3)ccc12 CC(=CC)C;cO;coc;c=O;c/C=C/C IMPPAT3_PHYID009830 CID_5464078 gamma-Mangostin y-mangostin|gamma-mangostin|normangostin|1,3,6,7-tetra-oh-2,8-bis(3-me-2-butenyl)-9h-xanthen-9-one CID_5464078 CHEMBL260553 CHEBI:67548 ZINC000005195818 G7HS6P8ZEC SCHEMBL3753526 MolPort-019-937-259 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)C CC=CCccO)cccc6O))c=O)cco6)cccc6CC=CC)C)))))O))O)))))))))))))C InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3 VEZXFTKZUMARDU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID009831 CID_68213 Maclurin 2,3,4,4,6-pentahydroxybenzophenone|maclurin|Maclurin CID_68213 CHEMBL506731 CHEBI:6624 ZINC000003983883 27KFF3PMTU SCHEMBL758337 MolPort-001-793-770 Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O OcccO)ccc6)O))C=O)cccccc6)O))O InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H XNWPXDGRBWJIES-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cO;cC(c)=O IMPPAT3_PHYID009832 CID_392450 8-Desoxygartanin 8-deoxygartanin|8-desoxygartanin|8-desoxygartanin CID_392450 CHEMBL488606 CHEBI:175007 ZINC000005849312 SCHEMBL17056909 MolPort-039-052-631 CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)cccc1c2=O)O)C CC=CCccO)cCC=CC)C))))ccc6occO)cccc6c%10=O)))))))))))O)))))))C InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3 GVQOVMKBYJKZSY-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID009833 CID_44256720 Cyanidin 3-sophoroside cyanidin 3-sophoroside|Cyanidin-3-sophoroside CID_44256720 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17?,18?,19-,20-,21?,22?,23-,25?,26+,27-/m1/s1 SXYMMDGPXYVCER-HYSOADAZSA-O C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID009834 CID_5281633 Gartanin gartanin|Gartanin CID_5281633 CHEMBL487992 CHEBI:5279 ZINC000005854400 SCHEMBL1516414 MolPort-023-221-573 CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C CC=CCccO)cCC=CC)C))))ccc6occO)cccc6c%10=O)))O)))))))))O)))))))C InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3 OJXQLGQIDIPMTE-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID009835 CID_70689919 Garcinone A garcinone a|Garcinone A CID_70689919 CHEMBL2029703 CHEBI:175006 ZINC000015252157 CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1cc(O)ccc1c2=O)O)C CC=CCccO)cCC=CC)C))))ccc6occcO)ccc6c%10=O)))))))))))O)))))))C InChI=1S/C23H24O5/c1-12(2)5-8-16-20(25)17(9-6-13(3)4)23-19(22(16)27)21(26)15-10-7-14(24)11-18(15)28-23/h5-7,10-11,24-25,27H,8-9H2,1-4H3 HHHZYUKPVCUMDR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID009836 CID_5495928 garcinone B garcinone b|Garcinone B CID_5495928 CHEMBL560332 CHEBI:171874 ZINC000015252160 SCHEMBL17056912 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c2c1C=CC(O2)(C)C)O)C CC=CCccO)cccc6O))c=O)cco6)cccc6C=CCO6)C)C))))))O)))))))))))))C InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3 HVXHJNVYRXRHNX-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3OCCCC3C21 O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 CC=C(C)C;cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID009837 CID_44159808 Garcinone C garcinone c|Garcinone C CID_44159808 CHEMBL4440642 CHEBI:175308 ZINC000014727630 MolPort-035-706-484 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CCC(O)(C)C)O)O)C CC=CCccO)cccc6O))c=O)cco6)cccc6CCCO)C)C)))))O))O)))))))))))))C InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3 HLOCLVMUASBDDP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;c=O;coc;CO IMPPAT3_PHYID009838 CID_5281641 1-Isomangostin 1-isomangostin|i-isomangostin CID_5281641 CHEMBL481309 CHEBI:636 ZINC000005854633 SCHEMBL13795112 MolPort-028-599-771 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6OCC)C)CC6))))))O InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3 JUHXHWKPHWGZKL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3CCCOC3C21 O=c1c2ccccc2oc2ccc3c(c12)OCCC3 cOC;cO;CC=C(C)C;c=O;coc IMPPAT3_PHYID009839 CID_13873655 3-Isomangostin 3-isomangostin|3-isomangostin CID_13873655 CHEMBL464119 CHEBI:175290 ZINC000013382496 SCHEMBL15006537 MolPort-028-754-163 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCCO6)C)C InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3 KJCDBAVVDILRMP-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)CCCO3 cOC;cO;CC=C(C)C;c=O;coc IMPPAT3_PHYID009840 CID_13964005 BR-xanthone A br-xanthone a CID_13964005 CHEMBL517938 ZINC000014766825 SCHEMBL15006535 MolPort-035-706-482 Oc1cc2oc3cc4OC(C)(C)CCc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O OcccocccOCC)C)CCc6cc%10c=O)c%14cc%18OCC)C)CC6)))))))))O InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3 QFURCBFEIGTKCW-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2CCC3CCCCC3C21 OC1C2CC3CCCOC3CC2OC2CCC3OCCCC3C21 O=c1c2cc3c(cc2oc2ccc4c(c12)CCCO4)OCCC3 cO;coc;cOC;c=O IMPPAT3_PHYID009841 CID_14034125 BR-Xanthone B 2,4,5-trihydroxy-1-methoxyxanthone|2,4,5-trihydroxy-1-methoxyxanthone|br-xanthone b CID_14034125 CHEBI:138777 SCHEMBL2054079 COc1c(O)cc(c2c1c(=O)c1c(o2)c(O)ccc1)O COccO)cccc6c=O)cco6)cO)ccc6)))))))))O InChI=1S/C14H10O6/c1-19-13-8(16)5-9(17)14-10(13)11(18)6-3-2-4-7(15)12(6)20-14/h2-5,15-17H,1H3 POWRXIZFZXGLOK-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID009842 CID_509270 Demethylcalabaxanthone demethylcalabaxanthone|demethyl-calabaxanthone|demethyl-calabaxanthone|Demethylcalabaxanthone CID_509270 CHEMBL564653 ZINC000013382494 CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C CC=CCccO)cccc6c=O)cco6)cccc6O))C=CCO6)C)C))))))))))))))))))C InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3 SDKLJUCURHMDBQ-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 CC=C(C)C;cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID009843 CID_131751908 Mangiferadiol mangiferadiol|Mangiferadiol CID_131751908 OC/C(=C/CCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)O)C)C)/C OC/C=C/CCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))O)))))))))))))C)))))C)))))/C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+ KHRXLABAHCIXIJ-DNTJNYDQSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C/C=C(/C)C IMPPAT3_PHYID009844 CID_45270099 Mangiferolic acid mangiferolic acid|Mangiferolic acid CID_45270099 CHEMBL552007 ZINC000073413521 MolPort-039-052-714 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 CYHOTEDWAOHQLA-HCJSCJCOSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C/C=C(\C)C(=O)O IMPPAT3_PHYID009845 CID_10449043 1,5-Dihydroxy-3-methoxy-2-prenylxanthone 1,5-dihydroxy-2-(3-methylbut-2-enyl)-3-methoxyxanthone CID_10449043 CHEMBL1224332 CHEBI:175157 ZINC000014819722 SCHEMBL2054113 COc1cc2oc3c(O)cccc3c(=O)c2c(c1CC=C(C)C)O COcccoccO)cccc6c=O)c%10cc%14CC=CC)C)))))O InChI=1S/C19H18O5/c1-10(2)7-8-11-14(23-3)9-15-16(17(11)21)18(22)12-5-4-6-13(20)19(12)24-15/h4-7,9,20-21H,8H2,1-3H3 INFMYEMPDJIILH-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C IMPPAT3_PHYID009846 CID_9025 1,3-Dimethoxybenzene m-dimethoxybenzene|resorcinol dimethyl ether|Resorcinol dimethyl ether|resorcinol dimethylether|1,3-dimethoxy benzene|1,3-dimethoxybenzene|1,3-Dimethoxybenzene CID_9025 CHEMBL2252486 CHEBI:89853 ZINC000000388167 2694Z07HQY SCHEMBL9350 MolPort-001-757-279 COc1cccc(c1)OC COcccccc6)OC InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 DPZNOMCNRMUKPS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID009847 CID_15973057 (1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene alpha-neoclovene|neoclovenes,alpha-|α-neoclovene|α-neo-clovene|α-neoclovene*|(-)-alpha-Neoclovene CID_15973057 ZINC000086042036 CC1=CCC[C@@]2([C@@]31CC[C@@H]2C(C3)(C)C)C CC=CCC[C@@][C@]6CC[C@@H]5CC6)C)C))))))C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1 ZCJQJJWNFDNQGZ-SNPRPXQTSA-N C1CCC23CCC(CC2)C3C1 C1CCC23CCC(CC2)C3C1 C1=CC23CCC(CC2)C3CC1 CC=C(C)C IMPPAT3_PHYID009848 CID_10298511 Garcinone E garcinone e CID_10298511 CHEMBL454580 ZINC000013108877 83JJA5L4ZG SCHEMBL4755998 MolPort-001-741-822 CC(=CCc1c(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C CC=CCccO)cO)ccc6c=O)cco6)cccc6O))CC=CC)C)))))O))))))))CC=CC)C))))))))))C InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3 WVJYEKGQSBGNRP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID009849 CID_300362 Xanthene-9-thione xanthione CID_300362 CHEMBL502408 ZINC000004077508 SCHEMBL195537 MolPort-002-909-198 S=c1c2ccccc2oc2c1cccc2 S=ccccccc6occ%10cccc6 InChI=1S/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H VKLOKHJKPPJQMM-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 SC1C2CCCCC2OC2CCCCC21 S=c1c2ccccc2oc2ccccc12 c=S;coc IMPPAT3_PHYID009850 CID_10671899 3,6-Diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one di-o-ethylmangostin CID_10671899 CHEMBL517940 ZINC000039166366 CCOc1cc2oc3cc(OCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC CCOcccocccOCC)))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC InChI=1S/C28H34O6/c1-8-32-20-14-22-25(26(29)18(20)12-10-16(3)4)27(30)24-19(13-11-17(5)6)28(31-7)23(33-9-2)15-21(24)34-22/h10-11,14-15,29H,8-9,12-13H2,1-7H3 URKKQYOYBPWWGJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;CC=C(C)C;cO IMPPAT3_PHYID009851 CID_44566652 di-O-acetylmangostin di-o-acetylmangostin CID_44566652 CHEMBL465553 ZINC000003919705 COc1c(OC(=O)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC(=O)C COccOC=O)C)))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OC=O)C InChI=1S/C28H30O8/c1-14(2)8-10-18-20(34-16(5)29)12-22-25(26(18)31)27(32)24-19(11-9-15(3)4)28(33-7)23(35-17(6)30)13-21(24)36-22/h8-9,12-13,31H,10-11H2,1-7H3 WBVGQHDFFNOEEI-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC(C)=O;cOC;CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID009852 CID_25557 Calcium glubionate hydrate CID_25557 CHEMBL2104594 3CF7K0SD0Q OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2].O OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O.OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))O.[Ca+2].O InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;;/m11../s1 OKRXSXDSNLJCRS-NLOQLBMISA-L C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC(=O)[O-];CO[C@@H](C)OC;[Ca+2];O IMPPAT3_PHYID009853 CID_13873657 6-Deoxy-gamma-mangostin 6-deoxy-γ-mangostin CID_13873657 CHEBI:175008 SCHEMBL3416398 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1CC=C(C)C)O)C CC=CCccO)cccc6O))c=O)cco6)cccc6CC=CC)C)))))O))))))))))))))C InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-18-20(14)23(27)21-19(28-18)11-17(25)15(22(21)26)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3 XEWOBYXKXJFGNN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID009854 CID_20978310 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 1-hydroxy-8-(2-hydroxy-3-methyl-but-3-enyl)-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)-xanthone CID_20978310 CHEBI:175625 COc1cc2oc3cc(OC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC(C(=C)C)O)OC COcccocccOC))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CCC=C)C))O))))OC InChI=1S/C26H30O7/c1-13(2)8-9-15-18(30-5)11-20-23(24(15)28)25(29)22-16(10-17(27)14(3)4)26(32-7)21(31-6)12-19(22)33-20/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 IUZNOAOULJFDJI-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;CC=C(C)C;cO;C=C(C)C;CO IMPPAT3_PHYID009855 CID_101193826 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl)-xanthone CID_101193826 COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC(C(=C)C)O)OC COcccocccO)ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CCC=C)C))O))))OC InChI=1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 OHGAQNFIUCKPAY-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID009856 CID_101193828 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 1-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,6,7-trimethoxy-8-(3-methylbut-2-enyl)-xanthone CID_101193828 CHEBI:175623 COc1cc2oc3cc(OC)c(c(c3c(=O)c2c(c1CC(C(=C)C)O)O)CC=C(C)C)OC COcccocccOC))ccc6c=O)c%10cc%14CCC=C)C))O))))O)))))CC=CC)C)))))OC InChI=1S/C26H30O7/c1-13(2)8-9-15-22-19(12-21(31-6)26(15)32-7)33-20-11-18(30-5)16(10-17(27)14(3)4)24(28)23(20)25(22)29/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 ZIXGZQVFRYTLJJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;C=C(C)C;CO;cO;CC=C(C)C IMPPAT3_PHYID009857 CID_101193829 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-6,7-dimethoxy-8-(3-methylbut-2-enyl)-xanthone|1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-6,7-dimethoxy-8-(3-methylbut-2-enyl)-xanthone CID_101193829 COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1OC)CC=C(C)C)O)CC(C(=C)C)O COcccocccO)ccc6c=O)c%10cc%14OC)))CC=CC)C))))))))O))CCC=C)C))O InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 WLIFKNBFUXEMLY-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID009858 CID_5319715 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone (16E)-1-hydroxy-8-(3-hydroxy-3-methylbut-1-enyl)-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)-xanthone|(16e)-1-hydroxy-8-(3-hydroxy-3-methylbut-1-enyl)-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)-xanthone CID_5319715 CHEBI:175622 ZINC000014727641 SCHEMBL18327087 COc1cc2oc3cc(OC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)/C=C/C(O)(C)C)OC COcccocccOC))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))/C=C/CO)C)C)))))OC InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+ SPRXFHBMQQEVDG-ZHACJKMWSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;CC=C(C)C;cO;c/C=C/C;CO IMPPAT3_PHYID009859 CID_5495929 9-Hydroxycalabaxanthone mangostanin CID_5495929 CHEMBL561643 ZINC000013382495 SCHEMBL5617031 MolPort-029-887-080 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))C=CCO6)C)C InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3 HQWHKELJHUFLGD-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cOC;cO;CC=C(C)C;c=O;coc;cC=CC IMPPAT3_PHYID009860 CID_5316764 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-xanthone|cowagarcinone b|1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-xanthone CID_5316764 ZINC000014763068 COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)OC COcccocccO)ccc6c=O)c%10cc%14CC=CC)C)))))O))))))OC InChI=1S/C20H20O6/c1-10(2)5-6-11-14(24-3)9-17-18(19(11)22)20(23)12-7-16(25-4)13(21)8-15(12)26-17/h5,7-9,21-22H,6H2,1-4H3 VEQACXWBQPLDPZ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C IMPPAT3_PHYID009861 CID_129847853 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(2-oxo-3-methylbut-3-enyl)-xanthone|1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(2-oxo-3-methylbut-3-enyl)-xanthone CID_129847853 CHEBI:175536 ZINC000014727651 COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC(=O)C(=C)C)OC COcccocccO)ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=O)C=C)C)))))OC InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3 CTHBSTBJHULKMD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C;C=C(C)C(C)=O IMPPAT3_PHYID009862 CID_101193827 1,6-Dihydroxy-3,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone 1,6-dihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-8-(3-methylbut-2-enyl)-xanthone CID_101193827 COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC(C(=C)C)O)O)CC=C(C)C)OC COcccocccO)ccc6c=O)c%10cc%14CCC=C)C))O))))O)))))CC=CC)C)))))OC InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(10-17(27)25(14)31-6)32-20-11-18(30-5)15(9-16(26)13(3)4)23(28)22(20)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 IJQRCAZPGFDXPF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O;C=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID009863 CID_5495927 Mangostenol mangostenol CID_5495927 SCHEMBL2048083 COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC(C(=C)C)O)O COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCC=C)C))O))))O InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3 ATOPEAUOJODWMN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;CC=C(C)C;c=O;coc;C=C(C)C;CO IMPPAT3_PHYID009864 CID_188341 Trapezifolixanthone toxyloxanthone a|trapezifolixanthone|Toxyloxanthone A CID_188341 ZINC000005158976 SCHEMBL17057006 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)cccc1c2=O)O)C CC=CCccOCC)C)C=Cc6ccc%10occO)cccc6c%10=O)))))))))))O)))))))))))C InChI=1S/C23H22O5/c1-12(2)8-9-15-20-14(10-11-23(3,4)28-20)19(26)17-18(25)13-6-5-7-16(24)21(13)27-22(15)17/h5-8,10-11,24,26H,9H2,1-4H3 YWHROXVOOAEFOY-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;cO;c=O IMPPAT3_PHYID009865 CID_509268 Tovophyllin B tovophyllin b CID_509268 ZINC000014768737 CC(=CCc1c(O)c2OC(C)(C)C=Cc2c2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C CC=CCccO)cOCC)C)C=Cc6cc%10occcOCC)C)C=Cc6cc%10c%14=O)))O)))))))))))))))))))))))C InChI=1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3 NKTLGMPGRFCLNF-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2CCC3CCCCC3C21 OC1C2CC3CCCOC3CC2OC2CCC3OCCCC3C21 O=c1c2cc3c(cc2oc2ccc4c(c12)C=CCO4)OCC=C3 cO;CC=C(C)C;cOC;cC=CC;coc;c=O IMPPAT3_PHYID009866 CID_6478778 Mangostinone mangostinone CID_6478778 CHEMBL481310 CHEBI:175012 C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)/CCC=C(C)C C/C=C\CccO)cccc6O))c=O)cco6)cO)ccc6))))))))))))))/CCC=CC)C InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+ RJLWIAOXQDZMTB-GXDHUFHOSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 C/C=C(\C)C;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID009867 CID_509269 1,7-Dihydroxy-3-methoxy-2-prenylxanthone 2-(γ, γ-dimethylallyl)-1,7-dihydroxy-3-methoxyxanthone CID_509269 CHEMBL454581 CHEBI:175158 ZINC000014819753 SCHEMBL2050831 MolPort-023-299-051 COc1cc2oc3ccc(cc3c(=O)c2c(c1CC=C(C)C)O)O COcccocccccc6c=O)c%10cc%14CC=CC)C)))))O))))))O InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 JKOMBLYQDHTFJC-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;CC=C(C)C;cO IMPPAT3_PHYID009868 CID_13873659 1-Isomangostin Hydrate 1-isomangostin hydrate CID_13873659 CHEMBL1789657 ZINC000071281093 SCHEMBL17057012 MolPort-039-338-356 COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O COccO)cccc6CCCO)C)C)))))c=O)cco6)cccc6OCC)C)CC6))))))O InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3 QEERGWNVXZILOR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3CCCOC3C21 O=c1c2ccccc2oc2ccc3c(c12)OCCC3 cOC;cO;CO;c=O;coc IMPPAT3_PHYID009869 CAS_11048-92-3 Alpha-guttiferin alpha-guttiferin COc1c(CC=C(C)C)c(O)c(c2c1c(C)c(c(=O)o2)C)C(=O)C1=CCCC(C1C(O)C)C COccCC=CC)C))))cO)ccc6cC)cc=O)o6))C)))))C=O)C=CCCCC6CO)C)))C InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3 DMYAAHDGSITLHJ-UHFFFAOYSA-N CC1CCC2CCCC(C(C)C3CCCCC3)C2C1 OC1CCC2CCCC(C(O)C3CCCCC3)C2O1 O=C(C1=CCCCC1)c1cccc2ccc(=O)oc12 cOC;CC=C(C)C;cO;c=O;coc;cC(=O)C(=CC)C;CO IMPPAT3_PHYID009870 CID_21348143 Morellin morellin CID_21348143 O=C/C(=C\CC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C O=C/C=C\CCOCCC5OccC=O)C6=CCC%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10- COQAPWLZSHQTKA-ZDLGFXPLSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 C/C=C(/C)C=O;cC=CC;COC;cOC;cC(=O)C(=CC)C;CC(=O)C;cO;CC=C(C)C IMPPAT3_PHYID009871 CID_12313004 Isomorellin isomorellin CID_12313004 ZINC000000898941 O=C/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C O=C/C=C/C[C@@]OC[C@H][C@@]5OccC=O)C6=C[C@@H]C%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1 COQAPWLZSHQTKA-PVKLYBQVSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 C/C=C(\C)C=O;cC=CC;COC;cOC;cC(=O)C(=CC)C;CC(=O)C;cO;CC=C(C)C IMPPAT3_PHYID009872 CID_11467081 Dihydromorelloflavone dihydromorelloflavone CID_11467081 CHEMBL63792 CHEBI:176047 Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1c1c(O)cc(c2c1OC(CC2=O)c1ccc(c(c1)O)O)O)O Occcccc6))COcccO)ccc6C=O)C%10ccO)cccc6OCCC6=O)))cccccc6)O))O)))))))))O))))))))O InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2 IMIXFUXOSFSXPC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID009873 CID_5364072 Morellinol Morellinol CID_5364072 OC/C(=C/CC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C OC/C=C/CCOCCC5OccC=O)C6=CCC%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+ UWZMGTSPGQXAAP-VCHYOVAHSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 CO;cC=CC;C/C=C(/C)C;COC;cOC;cC(=O)C(=CC)C;CC(=O)C;cO;CC=C(C)C IMPPAT3_PHYID009874 CID_44889973 Moreollin moreollin|Moreollin|ethoxydihydromorellin CID_44889973 CCOC1C2CC3C4(C1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)C(C2=O)(C/C=C(\C=O)/C)OC3(C)C CCOCCCCCC6C=O)ccO6)cCC=CC)C))))ccc6O))C=CCO6)C)C)))))))))))CC6=O))C/C=C\C=O))/C))))OC5C)C InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12- IKFKEJSONUWRCD-UNOMPAQXSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3 CC(=O)C;COC;C/C=C(/C)C=O;cC(=O)C;cOC;CC=C(C)C;cO;cC=CC IMPPAT3_PHYID009875 CID_16078255 Dihydroisomorellin dihydroisomorellin CID_16078255 CHEMBL3809753 O=C/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)C4C[C@H](C1=O)C3)O)(C)C)/C O=C/C=C/C[C@]OCC[C@]5OccCC=CC)C))))cOCC)C)C=Cc6cc%10C=O)C%14C[C@H]C%21=O))C%18))))))O)))))))))))))C)C))))))/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1 ORNMPVMTDJIPQS-NXABCWRFSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3 C/C=C(\C)C=O;CC(=O)C;cO;COC;cOC;CC=C(C)C;cC=CC;cC(=O)C IMPPAT3_PHYID009876 CID_16078248 Desoxymorellin desoxymorellin CID_16078248 CHEMBL3809306 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C CC=CCccOCC)C)C=Cc6ccc%10O[C@@]C=C[C@H]CC6CO[C@]9CC=CC)C))))C7=O))))C)C))))))C6=O)))))))O)))))))))))C InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1 VZQQLPACAVHZQT-JTMUNMDNSA-N CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 CC(=O)C;CC=C(C)C;cC(=O)C(=CC)C;cO;cOC;cC=CC;COC IMPPAT3_PHYID009877 CID_129847722 2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone 2'-hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone CID_129847722 COc1cc(O)c(c(c1)OC)C(=O)C=CC1C=CC(=C(C1)OC)OC COcccO)ccc6)OC)))C=O)C=CCC=CC=CC6)OC)))OC InChI=1S/C19H22O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-8,10-12,21H,9H2,1-4H3 IVTZGXGISGJYLH-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=CC1C=CC=CC1)c1ccccc1 cOC;cO;cC(=O)C=CC;COC1=C(OC)CCC=C1 IMPPAT3_PHYID009878 CID_6446784 Isocowanol isocowanol|Isocowanol CID_6446784 ZINC000033956953 OC/C(=C/Cc1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)C/C=C(/CCC=C(C)C)\C)OC)O)/C OC/C=C/CccO)cccc6occcO)ccc6c%10=O)))C/C=C/CCC=CC)C)))))\C)))))OC)))))))))O)))))))/C InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-24(14-23(33)28(20)35-5)36-29-19(11-10-18(4)15-30)21(31)13-22(32)26(29)27(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10+ OCKLFXKYZPPEFU-BEQMOXJMSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 CO;cOC;cO;C/C=C(/C)C;coc;c=O;CC=C(C)C IMPPAT3_PHYID009879 CID_5464170 Irigenin irigenin|Irigenin CID_5464170 CHEMBL487013 CHEBI:81409 ZINC000005732527 6O4NX37350 SCHEMBL554864 MolPort-005-945-072 COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6OC)))O)))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3 TUGWPJJTQNLKCL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009880 CID_19910294 2,4,6,3',5'-Pentahydroxybenzophenone 2,4,6,3',5'-pentahydroxybenzophenone CID_19910294 CHEMBL1256380 ZINC000014639708 SCHEMBL9639010 Oc1cc(O)c(c(c1)O)C(=O)c1cc(O)cc(c1)O OcccO)ccc6)O))C=O)cccO)ccc6)O InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H UQRUMZDBXRBEPM-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cO;cC(c)=O IMPPAT3_PHYID009881 CID_10461245 Isoxanthochymol isoxanthochymol|Isoxanthochymol CID_10461245 CHEMBL1098255 ZINC000049780542 SCHEMBL14867261 CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C CC=CC[C@@]C=O)C=C[C@]C6=O))C[C@H]CO6)C)C))CC=CC)C))))))C[C@@H]C8C)C))CC=CC)C))))))))C=O)cccccc6)O))O)))))))))))C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m0/s1 KXTNVBQRLRYVCO-MWVHARJDSA-N CC(C1CCCCC1)C1C(C)C2CCCC3(CCCCC13)C2C OC(C1CCCCC1)C1C(O)C2CCCC3(CCCOC13)C2O O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1 cC(=O)C(=C(C)OC)C(=O)C;CC=C(C)C;cO;CC(=O)C IMPPAT3_PHYID009882 CID_9938674 Xanthochymol xanthochymol CID_9938674 CC(=CC[C@@]12C(=O)/C(=C(\c3ccc(c(c3)O)O)/O)/C(=O)[C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C CC=CC[C@@]C=O)/C=C\cccccc6)O))O)))))/O))/C=O)[C@]C6=O))C[C@H]C=C)C))CCC=C)C))))))C[C@@H]C8C)C))CC=CC)C)))))))))))))C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31+/t27-,28+,37+,38-/m1/s1 TZZQZCIACNYHBG-OLPCVCRBSA-N CC1C2CCCC1C(C)C(CC1CCCCC1)C2C OC1C2CCCC1C(O)C(CC1CCCCC1)C2O O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O CC=C(C)C;c/C(O)=C(\C(=O)C)C(=O)C;cO;CC(=O)C;C=C(C)C IMPPAT3_PHYID009883 CID_5281663 1,3,5-Trihydroxyxanthone 1,3,5-trihydroxyxanthones|1,3,5-trihydroxyxanthones|1,3,5-trihydroxyxanthone|1,3,5-trihydroxy-xanthones CID_5281663 CHEMBL365234 CHEBI:514 ZINC000006567315 SCHEMBL4743861 MolPort-039-338-713 Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O OcccO)ccc6)occc6=O))cccc6O InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H XESIWQIMUSNPRO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID009884 CID_54675776 Tetracycline tetracycline CID_54675776 ZINC000100303069 SCHEMBL21271987 CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C CN[C@@H]C=O)C=C[C@@][C@H]6C[C@H]C=CO)cc[C@@]6C)O))cccc6O))))))))C6=O))))))O))O))C=O)N)))))C InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 NWXMGUDVXFXRIG-WESIUVDSSA-N CC1CCC2C(C1)CC1CC3CCCCC3CC1C2C OC1CCC2C(C1)CC1CC3CCCCC3CC1C2O O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1 CN(C)C;CC(=O)C(C(N)=O)=C(O)C;cC(O)=C(C)C(=O)C;CO;cO IMPPAT3_PHYID009885 CID_8441 Dimethyl terephthalate dimethyl terephthalate|dimethyl-terephthalate CID_8441 CHEMBL1870757 CHEBI:156286 ZINC000000061509 IKZ2470UNV SCHEMBL23600 MolPort-001-783-270 COC(=O)c1ccc(cc1)C(=O)OC COC=O)cccccc6))C=O)OC InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 WOZVHXUHUFLZGK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID009886 CID_5377509 1,5-Dihydroxy-2-methoxyxanthone 1,5-dihydroxy-2-methoxyxanthone|1,5-dihydroxy-2-methoxyxanthone CID_5377509 ZINC000014821894 COc1ccc2c(c1O)c(=O)c1c(o2)c(O)ccc1 COcccccc6O))c=O)cco6)cO)ccc6 InChI=1S/C14H10O5/c1-18-10-6-5-9-11(13(10)17)12(16)7-3-2-4-8(15)14(7)19-9/h2-6,15,17H,1H3 IWDZOJJDTFMEHP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID009887 CID_3083845 Demethoxysudachitin demethoxysudachitin|desmethoxysudachin|Demethoxysudachitin CID_3083845 CHEMBL476120 CHEBI:174446 SCHEMBL2180082 COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O COccO)cOC))ccc6O))c=O)cco6)cccccc6))O InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3 SYGUVOLSUJYPPS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID009888 CID_10321055 Oleanolic aldehyde oleanolic aldehyde|oleanolic aldehyde (resin)|Oleanolic aldehyde CID_10321055 CHEMBL487413 CHEBI:82827 ZINC000033833125 SCHEMBL1655258 O=C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C O=C[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 STHRNDDZYFUIDO-OSQDELBUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC=C(C)C;CO IMPPAT3_PHYID009889 CID_71718796 Dikamaliartane D dikamaliartane d CID_71718796 CHEMBL2332133 ZINC000095592961 OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C(=O)O)(C)CC[C@@H]2[C@@H](CC(=O)C=C(C)C)C)C OC=O)CC[C@]C[C@]3CC[C@][C@@][C@@H]6CC[C@H]%11C=C)C=O)O)))))))C)CC[C@@H]5[C@@H]CC=O)C=CC)C)))))C))))))C InChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1 DOSVOFXLQSKXJN-ULLQBVCOSA-N C1CC2CCC34CC3CCCC4C2C1 C1CC2CCC34CC3CCCC4C2C1 C1CC2CCC34CC3CCCC4C2C1 CC(=O)O;C=C(C)C(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID009890 CID_24721095 methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate gardenoside|Gardenoside CID_24721095 ZINC000071789802 OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]OC=C[C@H][C@@H]6[C@]O)CO))C=C5)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17+/m0/s1 XJMPAUZQVRGFRE-ZYEJEXACSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@H](O[C@@H](C)OC)CC1;CC=CC IMPPAT3_PHYID009891 CHEMSPIDER_4474879 3-O-caffeoyl-4-o-sinapoylquinic acid 3-O-caffeoyl-4-O-sinapoylquinic acid|3-o-caffeoyl-4-o-sinapoylquinic acid COc1cc(/C=C/C(=O)OC2C(O)C[C@@](C[C@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)(O)C(=O)O)cc(c1O)OC COccc/C=C/C=O)OCCO)C[C@@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O))))))))))ccc6O))OC InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18?,21-,25?,27+/m1/s1 BEDSGEULUAVXQH-QLTBITECSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 cOC;c/C=C/C(=O)OC;CO;cO;CC(=O)O IMPPAT3_PHYID009892 CID_45273405 Gardenolic acid B gardenolic acid b CID_45273405 CHEMBL558118 CC(=CC(=O)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C)C CC=CC=O)C[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)[C@@H]O)C[C@@H][C@@]6C)C=O)O)))O)))))))))))))C)))))C)))))C InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 TTYDGCKGPQOMOK-SESPQYOESA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(=O)C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID009893 CID_46173850 Gardoside gardoside|Gardoside CID_46173850 CHEMBL3622810 CHEBI:80827 ZINC000056874298 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C)[C@H]C5)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1 JSKCJJNYSGWZDU-RQJSCMEKSA-N CC1CCC2CCCC(CC3CCCCC3)C12 CC1CCC2CCOC(OC3CCCCO3)C12 C=C1CCC2C=COC(OC3CCCCO3)C12 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;C=C(C)C IMPPAT3_PHYID009894 CID_61138 4-Pentenoic acid 4-pentenoic acid CID_61138 CHEMBL3185583 CHEBI:35936 ZINC000001648357 D4S77Y29FB SCHEMBL115342 MolPort-001-791-898 C=CCCC(=O)O C=CCCC=O)O InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7) HVAMZGADVCBITI-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID009895 CID_8797 p-Tolyl acetate p-cresyl acetate|p-tolyl acetate CID_8797 CHEMBL501246 CHEBI:9627 ZINC000000409286 42I5PWW20C SCHEMBL280615 MolPort-001-788-469 CC(=O)Oc1ccc(cc1)C CC=O)Occcccc6))C InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 CDJJKTLOZJAGIZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID009896 CID_7711 2-Phenylethyl formate 2-phenylethyl formate|2-phenylethyl fomate|2-phenyl ethyl formate CID_7711 CHEBI:87417 ZINC000001597267 3X97A637DJ SCHEMBL26583 O=COCCc1ccccc1 O=COCCcccccc6 InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 IKDIJXDZEYHZSD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC=O IMPPAT3_PHYID009897 CID_62341 1-Phenylethyl acetate 1-phenylethyl acetate CID_62341 CHEMBL3184429 FYS3E9NBA3 SCHEMBL114793 MolPort-003-960-025 CC(c1ccccc1)OC(=O)C CCcccccc6))))))OC=O)C InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3 QUMXDOLUJCHOAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID009898 CID_11948668 Shanzhiside shanzhiside CID_11948668 CHEMBL518392 CHEBI:80902 ZINC000036519535 SCHEMBL306203 MolPort-039-052-598 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)C[C@H]5O))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 YSIFYNVXJOGADM-KDYWOABDSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID009899 CID_5320582 Picrocrocinic acid picrocrocinic acid CID_5320582 ZINC000033833312 OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CC=CCC6)C)C))C=O)O)))C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1 LBTAFDHXNSPZSZ-QLDIZCGWSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1=CCC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC(C)=C(C(=O)O)C IMPPAT3_PHYID009900 CID_3082301 Genipin 1-gentiobioside genipin-1-β-d-gentiobioside|Genipin-1β-D-gentiobioside CID_3082301 CHEMBL504969 CHEBI:80829 ZINC000049898130 0NI5399RDZ MolPort-019-937-326 OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OCC=CC[C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 FYZYXYLPBWLLGI-AUOPOVQUSA-N C1CCC(CCC2CCCC(CC3CCCC4CCCC43)C2)CC1 C1CCC(OCC2CCCC(OC3OCCC4CCCC43)O2)OC1 C1=CC2C(C=COC2OC2CCCC(COC3CCCCO3)O2)C1 CO;CC=C(C)C;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO[C@@H](C)OC IMPPAT3_PHYID009901 CID_249494 3,7-Dimethyloctane-1,7-diol hydroxycitronellol|(syn. 3,7-dimethyl-1,7-octanediol) CID_249494 CHEMBL3187980 R0B4U2I48W SCHEMBL362466 MolPort-002-507-712 OCCC(CCCC(O)(C)C)C OCCCCCCCO)C)C)))))C InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 FPCCDPXRNNVUOM-UHFFFAOYSA-N CO IMPPAT3_PHYID009902 CID_6325021 Deacetyl asperulosidic acid methyl ester methyl deacetylasperulosidate CID_6325021 CHEMBL463096 ZINC000038321681 MolPort-039-141-191 OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 WSGPLSDARZNMCW-FCVLBCLDSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC(=CC)C;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID009903 CID_6947 2-Nitrophenol 2-nitrophenol|o-nitrophenol CID_6947 CHEMBL14205 CHEBI:16260 ZINC000034719541 BD148E95KD SCHEMBL26026 MolPort-000-690-271 [O-][N+](=O)c1ccccc1O [O-][N+]=O)cccccc6O InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H IQUPABOKLQSFBK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c[N+](=O)[O-];cO IMPPAT3_PHYID009904 CID_11137 3-Nitrophenol m-nitrophenol CID_11137 CHEMBL13888 CHEBI:34346 ZINC000001576887 T6P4T52V9W SCHEMBL50135 MolPort-001-757-275 Oc1cccc(c1)[N+](=O)[O-] Occcccc6)[N+]=O)[O-] InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H RTZZCYNQPHTPPL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c[N+](=O)[O-] IMPPAT3_PHYID009905 CID_5146 Salicyl alcohol saligenin|Saligenin|salicyl alcohol CID_5146 CHEMBL280802 CHEBI:16464 ZINC000000002054 FA1N0842KB SCHEMBL15639 MolPort-001-759-791 OCc1ccccc1O OCcccccc6O InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 CQRYARSYNCAZFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID009906 CID_12304407 Isosalicin isosalicin CID_12304407 OCC1OC(OCc2ccccc2O)C(C(C1O)O)O OCCOCOCcccccc6O)))))))))CCC6O))O))O InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2 VBSPBYNZPRRGSB-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;COC(OC)C;cO IMPPAT3_PHYID009907 CID_12315525 Siaresinol d-siaresinolic-acid|siaresinolic acid|Siaresinolic acid|siaresinolic CID_12315525 CHEMBL495641 CHEBI:80903 ZINC000033833716 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 KFALHTDSQSJCFC-LLICELPBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID009908 CID_11865404 Oleanolate oleanolate CID_11865404 CHEBI:82828 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)[O-]))))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-GTOFXWBISA-M C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)[O-] IMPPAT3_PHYID009909 CID_14191853 Hederagenin diacetate hederagenin diacetate CID_14191853 CHEMBL4167113 ZINC000197368453 V10FP6N5VT CC(=O)OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)OC(=O)C CC=O)OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))OC=O)C InChI=1S/C34H52O6/c1-21(35)39-20-31(6)25-11-14-33(8)26(30(25,5)13-12-27(31)40-22(2)36)10-9-23-24-19-29(3,4)15-17-34(24,28(37)38)18-16-32(23,33)7/h9,24-27H,10-20H2,1-8H3,(H,37,38)/t24-,25+,26+,27-,30-,31-,32+,33+,34-/m0/s1 ALRXJQODPMIUEI-WZMLTRNISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;COC(C)=O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID009910 CID_6479500 hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate hexacosyl p-coumarate|hexacosyl-p-coumarate CID_6479500 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3/b31-28+ SZCAUZSZQPVKQY-CCFHIKDMSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c/C=C/C(=O)OC IMPPAT3_PHYID009911 CID_3084507 Gardenin C gardenin c|Gardenin C CID_3084507 TJ3J698F99 SCHEMBL2137291 COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COccO)cccc6OC))))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C20H20O9/c1-24-13-7-9(6-11(22)16(13)25-2)12-8-10(21)14-15(23)18(26-3)20(28-5)19(27-4)17(14)29-12/h6-8,22-23H,1-5H3 FWJPIXFUGYRDQG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID009912 CID_177696 Acerosin acerosin CID_177696 CHEMBL3314497 CHEBI:2382 SCHEMBL12469965 COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O COcccccc6O)))ccc=O)cco6)cOC))ccc6O))OC)))O InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3 BTMNGQCCCWTUQH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID009913 CID_71331775 7-Tetradecanol, 6-propyl- 6-propyltetradecan-7-ol|6-propyltetradecan-7-ol CID_71331775 CCCCCCCC(C(CCCCC)CCC)O CCCCCCCCCCCCCC)))))CCC))))O InChI=1S/C17H36O/c1-4-7-9-10-12-15-17(18)16(13-6-3)14-11-8-5-2/h16-18H,4-15H2,1-3H3 YEOXPWLORFFUEX-UHFFFAOYSA-N CO IMPPAT3_PHYID009914 CID_10992231 Garuganin III garuganin iii|Garuganin III CID_10992231 ZINC000136323829 CO/C/1=C/C(=O)CCc2ccc(Oc3cc(CC1)cc(OC)c3OC)cc2 CO/C=C/C=O)CCccccOcccCC\%15))ccOC))c6OC)))))))))cc6 InChI=1S/C22H24O5/c1-24-19-11-7-16-12-20(25-2)22(26-3)21(13-16)27-18-9-5-15(6-10-18)4-8-17(23)14-19/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3/b19-14+ PUHXYUWAJNNZST-XMHGGMMESA-N CC1CCCCC2CCCC(C2)CC2CCC(CC1)CC2 OC1CCCCC2CCCC(C2)OC2CCC(CC1)CC2 O=C1C=CCCc2cccc(c2)Oc2ccc(cc2)CC1 CO/C(=C/C(=O)C)C;cOc;cOC IMPPAT3_PHYID009915 CID_523016 Octanedioic acid, 2-ethyl-, bis(2-ethylhexyl) ester octanedioic acid-2-ethyl-bis-(2-ethylhexyl) ester CID_523016 CCCCC(COC(=O)CCCCCC(C(=O)OCC(CCCC)CC)CC)CC CCCCCCOC=O)CCCCCCC=O)OCCCCCC))))CC))))))CC)))))))))))CC InChI=1S/C26H50O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h22-24H,6-21H2,1-5H3 XNLFDVGJJPYNGF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID009916 CID_5390854 Gelsemine gelsemine CID_5390854 CHEMBL521561 ZINC000000033878 5Y13A78Z72 MolPort-006-069-179 C=C[C@]12CN([C@H]3[C@@H]2[C@]2([C@H]4C[C@@H]1[C@@H]3CO4)C(=O)Nc1c2cccc1)C C=C[C@@]CN[C@H][C@@H]5[C@][C@H]C[C@@H]9[C@@H]7CO6))))))C=O)Ncc5cccc6)))))))))))C InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1 NFYYATWFXNPTRM-QJICHLCESA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 C=CC;CN(C)C;COC;cNC(=O)C IMPPAT3_PHYID009917 CID_44584550 Koumidine koumidine|Koumidine CID_44584550 CHEMBL477697 ZINC000101620892 C/C=C/1\CN2[C@@H]3[C@H]([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO C/C=C\CN[C@@H][C@H][C@@H]\6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15+,17+,18+/m1/s1 VXTDUGOBAOLMED-CPEJFPLXSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(\C)C;CN(C)C;c[nH]c;CO IMPPAT3_PHYID009918 CID_131954646 (1S,10R,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene koumine|(+)koumine|(+)-koumine|(+) koumine CID_131954646 C=C[C@]12CN(C)[C@@H]3[C@@H]4[C@H]1C[C@@H](C1=Nc5c([C@@]21C3)cccc5)OC4 C=C[C@]CNC)[C@@H][C@@H][C@H]6C[C@@H]C=Ncc[C@@]%135C%11))cccc6))))))))OC6 InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20+/m0/s1 VTLYEMHGPMGUOT-KPVUZNDZSA-N C1CCC2C(C1)CC1C3CCC4C5CCC(C4C3)C21C5 C1CCC2C(C1)NC1C3CC4C(CO3)C3CC21C4CN3 c1ccc2c(c1)N=C1C3CC4C(CO3)C3CC12C4CN3 C=CC;CN(C)C;cN=C(C)C;COC IMPPAT3_PHYID009919 CID_251002 Gelsedine gelsedine|Gelsedine CID_251002 CCC1NC2C3C1CC(C1(C2)c2ccccc2N(C1=O)OC)OC3 CCCNCCC5CCCC7)cccccc6NC9=O))OC))))))))))OC6 InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3 LDBVYQSHIPCQPT-UHFFFAOYSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 CNC;cN(OC)C(=O)C;COC IMPPAT3_PHYID009920 CID_21123652 Gelsenicine gelsenicine|humantenmine|Gelsenicine CID_21123652 CHEMBL523429 ZINC000031459051 MolPort-046-785-861 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)CC CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@@H]C[C@H]8OC[C@H]96))))))CC InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 BIGABVPVCRHEES-NWPJSNQLSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31 cN(OC)C(=O)C;CC(=NC)C;COC IMPPAT3_PHYID009921 CID_14217344 Gelsevirine gelsevirine CID_14217344 CHEMBL515314 ZINC000040916683 CON1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@@H]3[C@@H]4[C@H]2[C@@]([C@@H]3C1)(C=C)CN4C CONcccccc6[C@]C9=O))[C@@H]OC[C@@H][C@@H][C@H]7[C@@][C@@H]5C9))C=C))CN5C InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1 SSSCMFCWHWCCEH-MTYPYGCKSA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 cN(OC)C(=O)C;COC;C=CC;CN(C)C IMPPAT3_PHYID009922 CID_5490912 Humantendine humantendine CID_5490912 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@H]3C([C@@H]2OC[C@H]13)O)CC CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@H]C[C@@H]8OC[C@H]96))))O)))CC InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15+,16?,17+,19+/m1/s1 FLDAHLDTMBMPJD-CGXZNADYSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31 cN(OC)C(=O)C;CC(=NC)C;COC;CO IMPPAT3_PHYID009923 CID_44593672 Humantenine humantenine CID_44593672 CHEMBL523399 ZINC000040972399 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 CONcccccc6[C@@]C9=O))C[C@@H]NC)C/C=C\C))/[C@@H]C[C@H]9OC[C@H]%106 InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-/m0/s1 SJKRPUOXUNOPOP-YDAOCWKESA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;CN(C)C;C/C=C(\C)C;COC IMPPAT3_PHYID009924 CID_10469722 Normacusine B Normacusine B|normacusine b CID_10469722 C/C=C/1\CN2[C@@H]3C([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO C/C=C\CN[C@@H]C[C@H]\6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15?,17-,18-/m0/s1 VXTDUGOBAOLMED-JBIYAAMQSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(\C)C;CN(C)C;c[nH]c;CO IMPPAT3_PHYID009925 CID_5318224 11-Hydroxyhumantenine 11-hydroxyhumantenine CID_5318224 CON1c2cc(O)ccc2C2(C1=O)CC1N(C)C/C(=C\C)/C3CC2OCC13 CONcccO)ccc6CC9=O))CCNC)C/C=C\C))/CCC9OCC%106 InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+ VYZFRSLZSBLYIC-UUILKARUSA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;cO;CN(C)C;C/C=C(\C)C;COC IMPPAT3_PHYID009926 CID_5318332 11-Hydroxyrankinidine 11-hydroxyrankinidine CID_5318332 CON1c2cc(O)ccc2C2(C1=O)CC1NC/C(=C\C)/C3CC2OCC13 CONcccO)ccc6CC9=O))CCNC/C=C\C))/CCC9OCC%106 InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+ FALAMCOLIJTCTR-QDEBKDIKSA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;cO;CNC;C/C=C(\C)C;COC IMPPAT3_PHYID009927 CID_44583832 11-Methoxyhumantenine 11-methoxyhumantenine CID_44583832 CHEMBL495640 ZINC000040972401 CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 CONcccOC))ccc6[C@@]C9=O))C[C@@H]NC)C/C=C\C))/[C@@H]C[C@H]9OC[C@H]%106 InChI=1S/C22H28N2O4/c1-5-13-11-23(2)19-10-22(20-9-15(13)16(19)12-28-20)17-7-6-14(26-3)8-18(17)24(27-4)21(22)25/h5-8,15-16,19-20H,9-12H2,1-4H3/b13-5+/t15-,16-,19-,20+,22-/m0/s1 ILXSNNTYRNLDCX-NJFXSBFBSA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;cOC;CN(C)C;C/C=C(\C)C;COC IMPPAT3_PHYID009928 CID_13946382 16-Epivoacarpine 16-epivoacarpine CID_13946382 ZINC000238731648 C/C=C\1/CN2[C@@H]3[C@]([C@H]1C[C@@]2(O)c1c(C3)c2c([nH]1)cccc2)(CO)C(=O)OC C/C=C/CN[C@@H][C@][C@H]/6C[C@@]6O)ccC8)cc[nH]5)cccc6)))))))))))CO))C=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3/b12-3-/t15-,17-,20+,21+/m0/s1 ZROBSNVANUBAJZ-LWKNIGJSSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;c[C@](O)(C)N(C)C;c[nH]c;CO;COC(C)=O IMPPAT3_PHYID009929 CID_44583830 methyl (1S,12S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate 19-(z)-akuammidine|19(z)-akuammidine CID_44583830 CHEMBL498115 C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC C/C=C\CN[C@H]C[C@@H]\6C[C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+/t15-,17-,18-,21?/m0/s1 RCEFXZXHYFOPIE-YCJKXZONSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(\C)C;CN(C)C;c[nH]c;CO;COC(C)=O IMPPAT3_PHYID009930 CHEMSPIDER_4475955 Elegansamine Elegansamine CON1c2ccccc2C2(C1=O)CC1N=C(C3CC2OCC13)C(CC1C(=O)OCC2C1C(O)CC2C)C CONcccccc6CC9=O))CCN=CCCC8OCC96))))))CCCC=O)OCCC6CO)CC5C)))))))))))C InChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 WUEJGUJYZNAXBF-UHFFFAOYSA-N CC1CCC2CCCC2C1CCC1CC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 OC1OCC2CCCC2C1CCC1NC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 O=C1OCC2CCCC2C1CCC1=NC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 CO;cN(OC)C(=O)C;CN=C(C)C;COC;COC(=O)C IMPPAT3_PHYID009931 CID_6441961 (1S,2S,4S,7Z,8S,9S)-7-Ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one humantenirine CID_6441961 ZINC000137061269 CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1NC/C(=C\C)/[C@H]3C[C@@H]2OC[C@H]13 CONcccOC))ccc6[C@@]C9=O))C[C@@H]NC/C=C\C))/[C@H]C[C@@H]9OC[C@H]%106 InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15+,17+,19+,21+/m1/s1 ZORKKCARNQAZRJ-YHEJMRRESA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;cOC;CNC;C/C=C(\C)C;COC IMPPAT3_PHYID009932 CID_5318847 Koumine N-oxide koumine n-oxide CID_5318847 C=CC12C[N+]([O-])(C)C3C4C1CC(C1=Nc5c(C21C3)cccc5)OC4 C=CCC[N+][O-])C)CCC6CCC=NccC%135C%11))cccc6))))))))OC6 InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3 OISZCFMVBRTVHR-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCC4C5CCC(C4C3)C21C5 C1CCC2C(C1)NC1C3CC4C(CO3)C3CC21C4CN3 c1ccc2c(c1)N=C1C3CC4C(CO3)C3CC12C4C[NH2+]3 C=CC;C[N+](C)([O-])C;cN=C(C)C;COC IMPPAT3_PHYID009933 CID_5316594 N-Desmethoxyrankinidine n-desmethoxyrankinidine CID_5316594 C/C=C/1\CNC2C3C1CC(OC3)C1(C2)C(=O)Nc2c1cccc2 C/C=C\CNCCC\6CCOC6))CC7)C=O)Ncc5cccc6 InChI=1S/C19H22N2O2/c1-2-11-9-20-16-8-19(17-7-12(11)13(16)10-23-17)14-5-3-4-6-15(14)21-18(19)22/h2-6,12-13,16-17,20H,7-10H2,1H3,(H,21,22)/b11-2+ YIOBXNAEUXWNQS-BIIKFXOESA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 C/C=C(\C)C;CNC;COC;cNC(=O)C IMPPAT3_PHYID009934 CID_101855843 Rankinidine rankinidine CID_101855843 CHEMBL3597666 ZINC000238769485 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 CONcccccc6[C@@]C9=O))C[C@@H]NC/C=C\C))/[C@@H]C[C@H]9OC[C@H]%106 InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+/t13-,14-,16-,18+,20-/m0/s1 ZXRGGMATGWCUBP-MAXSUOQJSA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;CNC;C/C=C(\C)C;COC IMPPAT3_PHYID009935 CID_101606434 15-Hydroxyhumantenine 15-hydroxyhumantenine CID_101606434 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=C\C)/[C@@]3(C[C@H]2OC[C@H]13)O CONcccccc6[C@@]C9=O))C[C@@H]NC)C/C=C\C))/[C@@]C[C@H]9OC[C@H]%106)))))O InChI=1S/C21H26N2O4/c1-4-13-11-22(2)17-9-20(18-10-21(13,25)15(17)12-27-18)14-7-5-6-8-16(14)23(26-3)19(20)24/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18-,20+,21-/m1/s1 YZYOAMHMHRUBHH-QTNGYKAXSA-N CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 cN(OC)C(=O)C;CN(C)C;C/C=C(\C)C;COC;CO IMPPAT3_PHYID009936 CID_101606432 20-Hydroxydihydrorankinidine 20-hydroxydihydrorankinidine CID_101606432 ZINC000238747168 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC[C@@]([C@@H]3C[C@H]2OC[C@H]13)(O)CC CONcccccc6[C@@]C9=O))C[C@@H]NC[C@@][C@@H]C[C@H]9OC[C@H]%106))))))O)CC InChI=1S/C20H26N2O4/c1-3-19(24)11-21-15-9-20(17-8-14(19)12(15)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)23/h4-7,12,14-15,17,21,24H,3,8-11H2,1-2H3/t12-,14+,15-,17+,19-,20-/m0/s1 NMAOILPRGBGTEA-SJBBDNDTSA-N CC1CC2CCCCC2C12CC1CCCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCCC3CC2OCC31 O=C1Nc2ccccc2C12CC1NCCC3CC2OCC31 cN(OC)C(=O)C;CNC;COC;CO IMPPAT3_PHYID009937 CID_102061673 Gelselegine gelselegine|Gelselegine CID_102061673 CON1c2ccccc2[C@@]2(C1=O)C[C@H]1[C@H]3CO[C@@H]2C[C@H]3[C@](N1C)(CC)CO CONcccccc6[C@@]C9=O))C[C@H][C@H]CO[C@@H]7C[C@H]6[C@]N9C))CC))CO InChI=1S/C21H28N2O4/c1-4-20(12-24)15-9-18-21(10-17(22(20)2)13(15)11-27-18)14-7-5-6-8-16(14)23(26-3)19(21)25/h5-8,13,15,17-18,24H,4,9-12H2,1-3H3/t13-,15+,17-,18+,20-,21-/m0/s1 OSYOERKDINCIMG-IKMCGIAPSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 cN(OC)C(=O)C;COC;CN(C)C;CO IMPPAT3_PHYID009938 CID_44583831 Gelsemoxonine gelsemoxonine|Gelsemoxonine CID_44583831 CHEMBL524079 ZINC000040975655 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N[C@@]3([C@H]([C@H]2OC[C@H]13)O)C(=O)CC CONcccccc6[C@@]C9=O))C[C@@H]N[C@@][C@H][C@H]7OC[C@H]86))))O))C=O)CC InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19-/m1/s1 KCKQVEIIPULRFW-SAAOQMMJSA-N CC1CC2CCCCC2C12CC1CC3CC2CCC31 OC1NC2CCCCC2C12CC1NC3CC2OCC31 O=C1Nc2ccccc2C12CC1NC3CC2OCC31 cN(OC)C(=O)C;CNC;COC;CO;CC(C)=O IMPPAT3_PHYID009939 CID_163025788 19-(R)-Hydroxydihydrogelsemine 19-(R)-Hydroxydihydrogelsemine|19-(r)-hydroxydihydrogelsemine CID_163025788 CN1C[C@@]2([C@@H]3[C@H]1[C@@H]1[C@H]2C[C@H]([C@@]23C(=O)Nc3c2cccc3)OC1)[C@H](O)C CNC[C@@][C@@H][C@H]5[C@@H][C@H]5C[C@H][C@]7C=O)Ncc5cccc6)))))))))OC6))))))))[C@H]O)C InChI=1S/C20H24N2O3/c1-10(23)19-9-22(2)16-11-8-25-15(7-13(11)19)20(17(16)19)12-5-3-4-6-14(12)21-18(20)24/h3-6,10-11,13,15-17,23H,7-9H2,1-2H3,(H,21,24)/t10-,11+,13-,15-,16-,17+,19-,20+/m1/s1 JDFOFHZAWHYLEB-PTSMELIWSA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 CN(C)C;cNC(=O)C;COC;CO IMPPAT3_PHYID009940 CID_126023 14beta-Hydroxygelsedine 14β-hydroxy gelsedine|14-hydroxygelsedine CID_126023 CCC1NC2C3C1C(O)C(C1(C2)c2ccccc2N(C1=O)OC)OC3 CCCNCCC5CO)CCC7)cccccc6NC9=O))OC))))))))))OC6 InChI=1S/C19H24N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3 VUCHHGHARFHJBQ-UHFFFAOYSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 CNC;CO;cN(OC)C(=O)C;COC IMPPAT3_PHYID009941 CID_14217351 19-(R)-Hydroxydihydrogelsevirine 19-(R)-Hydroxydihydrogelsevirine|19-(r)-hydroxydihydrogelsevirine CID_14217351 CON1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@@H]3[C@@H]4[C@H]2[C@]([C@@H]3C1)(CN4C)[C@H](O)C CONcccccc6[C@]C9=O))[C@@H]OC[C@@H][C@@H][C@H]7[C@][C@@H]5C9))CN5C)))[C@H]O)C InChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3/t11-,12+,14-,16-,17-,18+,20-,21+/m1/s1 HNTFOMODUWFBCP-JBFADOSJSA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 cN(OC)C(=O)C;COC;CN(C)C;CO IMPPAT3_PHYID009942 CID_177462919 19-(R)-Acetyldihydrogelsevirine 19-(R)-Acetyldihydrogelsevirine|19-(r)-acetyldihydrogelsevirine CID_177462919 CON1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@@H]3[C@@H]4[C@H]2[C@]([C@@H]3C1)(CN4C)C(OC(=O)C)C CONcccccc6[C@]C9=O))[C@@H]OC[C@@H][C@@H][C@H]7[C@][C@@H]5C9))CN5C)))COC=O)C)))C InChI=1S/C23H28N2O5/c1-12(30-13(2)26)22-11-24(3)19-14-10-29-18(9-16(14)22)23(20(19)22)15-7-5-6-8-17(15)25(28-4)21(23)27/h5-8,12,14,16,18-20H,9-11H2,1-4H3/t12?,14-,16+,18+,19+,20-,22+,23-/m0/s1 BTZWFBFZHHQPCI-HVEPCGSVSA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 cN(OC)C(=O)C;COC;CN(C)C;COC(C)=O IMPPAT3_PHYID009943 CID_102004539 N-Methoxyanhydrovobasinediol n-methoxyanhydrovobasinediol (n-methoxytaberpsychine) CID_102004539 MolPort-039-338-216 C/C=C/1\CN(C)[C@@H]2C3[C@@H]1C[C@H](OC3)c1c(C2)c2c(n1OC)cccc2 C/C=C\CNC)[C@@H]C[C@@H]\6C[C@H]OC6))ccC8)ccn5OC)))cccc6 InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20?/m1/s1 WZEYGSAJRPIRJA-BATDSJRDSA-N CC1CCC2CC3C4CCCCC4CC3C3CCC2C1C3 CC1CNC2CC3C4CCCCC4NC3C3CC1C2CO3 C=C1CNC2Cc3c([nH]c4ccccc34)C3CC1C2CO3 C/C=C(\C)C;CN(C)C;COC;cn(OC)c IMPPAT3_PHYID009944 CID_180722 Depressoside depressoside CID_180722 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O[C@@H]2O[C@H](COC(=O)c3cccc(c3O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=O)Oc2cccc(c2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O[C@@H]O[C@H]COC=O)cccccc6O))O)))))))))[C@H][C@@H][C@H]6O))O))O))))))))))C=O)Occcccc6O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H42O20/c1-12-19(52-34-29(45)28(44)26(42)21(54-34)11-49-31(47)13-4-2-5-16(37)23(13)39)8-14-15(32(48)51-18-7-3-6-17(38)24(18)40)10-50-33(22(12)14)55-35-30(46)27(43)25(41)20(9-36)53-35/h2-7,10,12,14,19-22,25-30,33-46H,8-9,11H2,1H3/t12-,14+,19-,20+,21+,22+,25+,26+,27-,28-,29+,30+,33-,34+,35-/m0/s1 FQFLPXQDVYDGMN-ZJZBFNCMSA-N CC(CCC1CCCC(CC2CC3C(CC4CCCCC4)CCC(C(C)CC4CCCCC4)C3C2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CC3C(OC4CCCCO4)OCC(C(O)OC4CCCCC4)C3C2)O1)C1CCCCC1 O=C(Oc1ccccc1)C1=COC(OC2CCCCO2)C2CC(OC3CCCC(COC(=O)c4ccccc4)O3)CC12 CO;cOC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO[C@@H](C)OC;cC(=O)OC;cO IMPPAT3_PHYID009945 CID_5281636 Gentisin 1,7-dihydroxy-3-methoxyxanthone|gentianic acid|gentisin|1,7-dihydroxy-3-methoxyxanthone|gentianin CID_5281636 CHEMBL3093478 CHEBI:5324 ZINC000004098527 K57MOP2HM0 SCHEMBL996402 MolPort-006-111-319 COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O COcccO)ccc6)occc6=O))cccc6))O InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3 XOXYHGOIRWABTC-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009946 CID_117678 Gentianose gentianose CID_117678 CHEBI:28782 ZINC000008220929 I0ZQ61S45F OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 MUPFEKGTMRGPLJ-WSCXOGSTSA-N C1CCC(CCC2CCCC(CC3CCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID009947 CID_442536 Gentioflavine gentioflavine|Gentioflavine CID_442536 CHEBI:5320 MolPort-044-754-134 O=CC1=C2CCOC(=O)C2=CNC1C O=CC=CCCOC=O)C6=CNC%10C InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3 GLNRAZLQBMAROT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCNCC21 O=C1OCCC2=CCNC=C12 O=CC1=C2CCOC(=O)C2=CNC1 IMPPAT3_PHYID009948 CID_6440892 Picroside I 6'-cinnamoylcatalpol|Picroside I|Picroside I|Picroside I|picroside i|picrosides i CID_6440892 CHEMBL454577 ZINC000044352341 MolPort-042-676-328 OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@]O[C@H]3[C@H][C@H][C@@H]6[C@@H]OC=C6)))O[C@@H]O[C@H]COC=O)/C=C/cccccc6)))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 XZGPUOQGERGURE-LUVHZPKESA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CC4CC4C23)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CC4OC4C32)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CC4OC4C32)O1 CO;C[C@]1(C)O[C@H]1C;CO[C@@H](O[C@H]1CCC=CO1)C;c/C=C/C(=O)OC IMPPAT3_PHYID009949 CID_442532 Gentianadine gentianadine|Gentianadine CID_442532 CHEBI:5314 SCHEMBL798279 O=C1OCCc2c1cncc2 O=COCCcc6cncc6 InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2 SIIDHCZFMSEKDS-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCNCC21 O=C1OCCc2ccncc21 cC(=O)OC;cnc IMPPAT3_PHYID009950 CID_442535 Gentianamine gentianamine|Gentianamine CID_442535 CHEBI:5316 OCC1COC(=O)c2c1c(C=C)cnc2 OCCCOC=O)cc6cC=C))cnc6 InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2 PGWRAJMYNMYBFM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCNCC21 O=C1OCCc2ccncc21 CO;cC(=O)OC;cC=C;cnc IMPPAT3_PHYID009951 CID_5317559 Gentiatibetine gentiatibetine|Gentiatibetine CID_5317559 CHEBI:173740 OC1OCCc2c1c(C)ncc2 OCOCCcc6cC)ncc6 InChI=1S/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3 HCBOYQSYWSEVID-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CC2CCOCC2CN1 c1cc2c(cn1)COCC2 cC(O)OC;cnc IMPPAT3_PHYID009952 CID_71437678 Oliveramine oliveramine CID_71437678 O=C1OCCc2c1cncc2CCC(c1cncc2c1CCOC2=O)C O=COCCcc6cncc6CCCccnccc6CCOC6=O)))))))))))C InChI=1S/C20H20N2O4/c1-12(16-9-22-11-18-15(16)5-7-26-20(18)24)2-3-13-8-21-10-17-14(13)4-6-25-19(17)23/h8-12H,2-7H2,1H3 QMWNJTAFPCJRKK-UHFFFAOYSA-N CC1CCCC2C(CCCC3CCCC4C(C)CCCC34)CCCC12 OC1OCCC2C(CCCC3CNCC4C(O)OCCC34)CNCC12 O=C1OCCc2c(CCCc3cncc4c3CCOC4=O)cncc21 cC(=O)OC;cnc IMPPAT3_PHYID009953 CID_13891891 Oliveridine oliveridine|Oliveridine CID_13891891 CHEMBL506088 ZINC000014618026 COc1ccc2-c3c4OCOc4cc4c3[C@@H]([C@H](c2c1)O)N(C)CC4 COcccc-ccOCOc5ccc9[C@@H][C@H]c%13c%17))O))NC)CC6 InChI=1S/C19H19NO4/c1-20-6-5-10-7-14-19(24-9-23-14)16-12-4-3-11(22-2)8-13(12)18(21)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-/m0/s1 HKTOYUUCGONYEC-ROUUACIJSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CO;CN(C)C IMPPAT3_PHYID009954 CID_24198103 Oliverine oliverine CID_24198103 CHEMBL1980411 COC1c2cc(OC)ccc2-c2c3C1N(C)CCc3cc1c2OCO1.Cl COCcccOC))ccc6-ccC%10NC)CCc6ccc%10OCO5.Cl InChI=1S/C20H21NO4.ClH/c1-21-7-6-11-8-15-20(25-10-24-15)17-13-5-4-12(22-2)9-14(13)19(23-3)18(21)16(11)17;/h4-5,8-9,18-19H,6-7,10H2,1-3H3;1H XCRFUDLMWTVMSG-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 COC;cOC;CN(C)C;c1cOCO1;Cl IMPPAT3_PHYID009955 CID_44257977 Isoorientin 3'-O-glucoside isoorientin-3'-o-glucoside CID_44257977 OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))O))))))))))))CC[C@@H]6O))O))O InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-12(40-14)8-1-2-9(30)13(3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15?,16?,19-,20-,22+,23?,24?,25?,26+,27-/m1/s1 RKWLAYUASOOQTJ-ZFWWAFFJSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;c=O;coc;COC IMPPAT3_PHYID009956 CID_54712716 Pedicellatin pedicellatin|Pedicellatin CID_54712716 OC1=CC(=O)OC(C1)c1ccc(cc1)O OC=CC=O)OCC6)cccccc6))O InChI=1S/C11H10O4/c12-8-3-1-7(2-4-8)10-5-9(13)6-11(14)15-10/h1-4,6,10,12-13H,5H2 ZYKCJKCJUYTNHP-UHFFFAOYSA-N CC1CCCC(C2CCCCC2)C1 OC1CCCC(C2CCCCC2)O1 O=C1C=CCC(c2ccccc2)O1 O=C1C=C(O)CCO1;cO IMPPAT3_PHYID009957 CID_44257982 Isoorientin 3',6''-di-O-glucoside isoorientin-3',6''-di-o-glucoside CID_44257982 OCC1O[C@@H](OC2O[C@H](C([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))O)))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C32H38O21/c33-6-15-19(38)22(41)26(45)30(50-15)49-13-3-8(1-2-9(13)35)12-4-10(36)17-14(48-12)5-11(37)18(21(17)40)29-25(44)24(43)28(47)32(52-29)53-31-27(46)23(42)20(39)16(7-34)51-31/h1-5,15-16,19-20,22-35,37-47H,6-7H2/t15?,16?,19-,20-,22+,23+,24-,25?,26?,27?,28+,29+,30-,31+,32?/m1/s1 WEDAMVQQOSVTFX-WNYKRWPQSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCC(CC4CCCCC4)C3)CC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCC(OC4CCCCO4)O3)CC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCC(OC4CCCCO4)O3)cc12 CO;CO[C@@H](OC(C)OC)C;cO;c=O;coc;cO[C@@H](C)OC IMPPAT3_PHYID009958 CID_44257935 Isoorientin 6''-O-glucoside isoorientin-6''-o-glucoside CID_44257935 OCC1O[C@@H](OC2O[C@H](C([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O))O)))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1 PKNXIIKRAPQZNT-ATVSXTNHSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCC(CC4CCCCC4)C3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCC(OC4CCCCO4)O3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCC(OC4CCCCO4)O3)cc12 CO;cO;CO[C@@H](OC(C)OC)C;c=O;coc IMPPAT3_PHYID009959 CID_10255578 1alpha,2alpha,3beta,24-Tetrahydroxyolean-12-en-28-oic acid 1alpha,2alpha,3beta,24-tetrahydroxyolean-12-en-28-oic acid CID_10255578 ZINC000139361131 OC[C@@]1(C)[C@@H](O)[C@H](O)[C@@H]([C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O OC[C@@]C)[C@@H]O)[C@H]O)[C@@H][C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))O InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23-,26+,27+,28+,29-,30-/m0/s1 YOGUTEYZFFDORB-SODZDWKISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID009960 CID_5281634 Gentiacaulein gentiacaulein|Gentiacaulein CID_5281634 CHEMBL467590 CHEBI:5313 COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O COcccO)ccc6)occc6=O))cOC))ccc6))O InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3 WYOSCUWDVFHQFY-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009961 CID_129774361 Hexahydroflavone hexahydroflavone CID_129774361 O=C1CC(OC2=CCCCC12)c1ccccc1 O=CCCOC=CCCCC%106)))))))cccccc6 InChI=1S/C15H16O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-3,6-7,9,12,15H,4-5,8,10H2 RLNYGLHPFWFNHX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)OC2=CCCCC12 CC(=O)C;CC=C(C)OC IMPPAT3_PHYID009962 CID_5487248 Ethyl brevifolincarboxylate ethyl brevifolincarboxylate|Ethyl brevifolincarboxylate CID_5487248 CHEMBL567077 CCOC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O CCOC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3 JSEPSLOCPQODTM-UHFFFAOYSA-N CC1CC2C(C)CCC2C2CCCCC12 OC1CCC2C3CCCCC3C(O)OC12 O=C1CCc2c1oc(=O)c1ccccc21 COC(C)=O;cC(=O)C;cO;c=O;coc IMPPAT3_PHYID009963 CID_10429470 Calycopterin calycopterin|calycopterin CID_10429470 CHEMBL512767 ZINC000014437230 8794DO3YB5 SCHEMBL2214965 COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O COccoccc6=O))cO)ccc6OC)))OC)))OC)))))))cccccc6))O InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3 PIUSRRUXGNYCSS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID009964 CID_10100323 Calycopterone calycopterone CID_10100323 CHEMBL34316 ZINC000029250488 CO[C@H]1C[C@@H](Oc2c1c1O[C@]34[C@@](c1c(c2OC)O)(OC)C(=C(C(=O)C4=CC[C@@H](O3)c1ccccc1)OC)OC)c1ccccc1 CO[C@H]C[C@@H]Occ6cO[C@@][C@@]c5cc9OC)))O)))OC))C=CC=O)C6=CC[C@@H]O%10)cccccc6)))))))))))OC)))OC))))))))))cccccc6 InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(28(37)31(30)39-2)34(42-5)33(41-4)32(40-3)27(36)21-16-17-22(44-35(21,34)45-29)19-12-8-6-9-13-19/h6-16,22-24,37H,17-18H2,1-5H3/t22-,23-,24+,34+,35-/m1/s1 CRTQTCGLSVSTRI-ZXTJMZMPSA-N CC1CCC2C3CCC4CC(C5CCCCC5)CCC4C3CC23CC(C2CCCCC2)CCC13 OC1CCC2C3CCC4OC(C5CCCCC5)CCC4C3OC23OC(C2CCCCC2)CCC13 O=C1C=CC2c3ccc4c(c3OC23OC(c2ccccc2)CC=C13)CCC(c1ccccc1)O4 COC;cO[C@@]12CC(OC)=C(OC)C(=O)C1=CCCO2;cOC;cO IMPPAT3_PHYID009965 CHEMSPIDER_23131280 Isocalycopterone Isocalycopterone CO[C@H]1C[C@@H](Oc2c1c1O[C@]34[C@@](c1c(c2OC)OC)(OC)C(=C(C(=O)C4=CC[C@@H](O3)c1ccccc1)OC)OC)c1ccccc1 CO[C@H]C[C@@H]Occ6cO[C@@][C@@]c5cc9OC)))OC))))OC))C=CC=O)C6=CC[C@@H]O%10)cccccc6)))))))))))OC)))OC))))))))))cccccc6 InChI=1S/C36H36O10/c1-38-25-19-24(21-15-11-8-12-16-21)44-30-26(25)29-27(31(39-2)33(30)41-4)35(43-6)34(42-5)32(40-3)28(37)22-17-18-23(45-36(22,35)46-29)20-13-9-7-10-14-20/h7-17,23-25H,18-19H2,1-6H3/t23-,24-,25+,35+,36-/m1/s1 AOIFTQSYQCTSIR-COISEEMESA-N CC1CCC2C3CCC4CC(C5CCCCC5)CCC4C3CC23CC(C2CCCCC2)CCC13 OC1CCC2C3CCC4OC(C5CCCCC5)CCC4C3OC23OC(C2CCCCC2)CCC13 O=C1C=CC2c3ccc4c(c3OC23OC(c2ccccc2)CC=C13)CCC(c1ccccc1)O4 COC;cO[C@@]12CC(OC)=C(OC)C(=O)C1=CCCO2;cOC IMPPAT3_PHYID009966 CID_129709643 Dihydroxytetramethoxyflavone dihydroxytetramethoxyflavone CID_129709643 COc1c(O)c2oc(c3ccccc3O)c(c(=O)c2c(c1OC)OC)OC COccO)coccccccc6O)))))))cc=O)c6cc%10OC)))OC)))))OC InChI=1S/C19H18O8/c1-23-16-11-12(21)17(24-2)14(9-7-5-6-8-10(9)20)27-15(11)13(22)18(25-3)19(16)26-4/h5-8,20,22H,1-4H3 GJGRSRMWYBNVPO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID009967 CID_183539 Phenol, 2-ethenyl-6-methoxy- 2-methoxy-6-vinylphenol CID_183539 ZINC000006019115 SCHEMBL60623 COc1cccc(c1O)C=C COcccccc6O))C=C InChI=1S/C9H10O2/c1-3-7-5-4-6-8(11-2)9(7)10/h3-6,10H,1H2,2H3 ZMAYRLMREZOVLE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;cC=C IMPPAT3_PHYID009968 CID_439537 Vicianose vicianose CID_439537 CHEBI:16177 SCHEMBL207105 O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O O[C@H]CO[C@H][C@@H][C@H]6O))O))OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 QYNRIDLOTGRNML-ULAALWPKSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;COC(O)C IMPPAT3_PHYID009969 CID_12310056 2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol gein CID_12310056 CHEBI:168209 C=CCc1ccc(c(c1)OC)OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O C=CCcccccc6)OC)))OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3 FSCNUJMKSQHQSY-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 C=CC;cOC;cOC(C)OC;COC(C)OC;CO IMPPAT3_PHYID009970 CID_73581 Bilobalide bilobalide CID_73581 CHEMBL1318117 CHEBI:3103 ZINC000008679998 M81D2O8H7U SCHEMBL285824 MolPort-004-955-258 O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1 O=CO[C@@H][C@@]C5)C=O)O[C@H][C@]5[C@]C8)O)CC)C)C)))[C@@H]O)C=O)O5 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 MOLPUWBMSBJXER-YDGSQGCISA-N CC1CC2CC(C)C34CC(C)CC3CCC24C1 OC1CC23CCC4OC(O)CC42C(O)OC3O1 O=C1CC23CCC4OC(=O)CC42C(=O)OC3O1 CC(=O)OC;O=C1CC2CC(=O)O[C@H]2O1;CO IMPPAT3_PHYID009971 CID_11875005 (-)-Bilobalide bilobalide a CID_11875005 ZINC000004046842 MolPort-002-519-347 O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@H](O)C(=O)O1 O=CO[C@@H][C@@]C5)C=O)O[C@H][C@]5[C@]C8)O)CC)C)C)))[C@H]O)C=O)O5 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 MOLPUWBMSBJXER-NRSGSQFTSA-N CC1CC2CC(C)C34CC(C)CC3CCC24C1 OC1CC23CCC4OC(O)CC42C(O)OC3O1 O=C1CC23CCC4OC(=O)CC42C(=O)OC3O1 CC(=O)OC;O=C1CC2CC(=O)O[C@H]2O1;CO IMPPAT3_PHYID009972 CID_6419993 Ginkgolide A, analytical standard ginkgolide a CID_6419993 CHEBI:95143 O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)CC(C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C O=CO[C@@H][C@@][C@@H]5C))O)CCC5)[C@H]OC5=O)))CCC5[C@H]O8)OC=O)[C@@H]5O))))))CC)C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8?,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1 FPUXKXIZEIDQKW-NSGKSZPNSA-N CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 COC(=O)C;CO;CC(=O)OC;CO[C@H]1CCC(=O)O1 IMPPAT3_PHYID009973 CID_101599976 (1S,3R,6R,7S,8S,10R,11R,12S,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione ginkgolide b CID_101599976 O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@]13[C@]4([C@@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C O=CO[C@@H][C@@][C@@H]5C))O)[C@@][C@][C@@H]5O))[C@H]OC5=O)))C[C@H][C@]5[C@H]O8)OC=O)[C@@H]5O))))))CC)C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17+,18+,19-,20+/m1/s1 SQOJOAFXDQDRGF-UCTPIWQVSA-N CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 COC(=O)C;CO;CO[C@H]1CCC(=O)O1 IMPPAT3_PHYID009974 CID_102004391 (1R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione ginkgolide c CID_102004391 MolPort-039-052-356 O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O O=CO[C@@H][C@@][C@@H]5C))O)[C@][C@][C@H]5O))[C@H]OC5=O)))[C@@H][C@H][C@]5CO8)OC=O)[C@@H]5O))))))CC)C)C)))O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15?,17+,18-,19-,20-/m1/s1 AMOGMTLMADGEOQ-BSJQODTGSA-N CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 COC(=O)C;CO;COC1CCC(=O)O1 IMPPAT3_PHYID009975 CID_101599977 (1R,3R,6R,7S,8S,9R,10S,11R,12S,13R,16S,17S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione ginkgolide m CID_101599977 O=C1O[C@@H]2[C@H]([C@@H]1C)[C@]13[C@]4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O O=CO[C@@H][C@H][C@@H]5C))[C@@][C@][C@@H]5O))[C@H]OC5=O)))[C@@H][C@H][C@]5[C@H]O8)OC=O)[C@@H]5O))))))CC)C)C)))O InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10+,11-,12+,16-,18-,19+,20-/m0/s1 KDKROYXEHCYLJQ-QAAHAZFKSA-N CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 COC(=O)C;CO;CO[C@H]1CCC(=O)O1 IMPPAT3_PHYID009976 CID_162958 Benzoic acid, 2,4-dihydroxy-6-tridecyl- 6-tridecylresorcyclic acid CID_162958 CCCCCCCCCCCCCc1cc(O)cc(c1C(=O)O)O CCCCCCCCCCCCCcccO)ccc6C=O)O)))O InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)15-18(22)19(16)20(23)24/h14-15,21-22H,2-13H2,1H3,(H,23,24) SGSYRRSNJWAOJZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID009977 CID_25211 2,5-Diisopropyl-p-xylene 1,4-dimethyl-2,5-diisopropylbenzene CID_25211 ZINC000001736680 SCHEMBL8674907 CC(c1cc(C)c(cc1C)C(C)C)C CCcccC)ccc6C)))CC)C))))))C InChI=1S/C14H22/c1-9(2)13-7-12(6)14(10(3)4)8-11(13)5/h7-10H,1-6H3 MBEBPYJMHLBHDJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID009978 CID_6943 2-Isopropylphenol 2-isopropylphenol|phenol,2-isopropyl CID_6943 CHEMBL30018 CHEBI:38506 ZINC000001680692 B2899Z0Q2U SCHEMBL43297 MolPort-001-791-597 CC(c1ccccc1O)C CCcccccc6O)))))))C InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 CRBJBYGJVIBWIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID009979 CID_5281852 Bilobol bilobol CID_5281852 CHEMBL461628 CHEBI:3104 ZINC000008234356 SCHEMBL164545 MolPort-005-945-917 CCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O CCCCCC/C=C\CCCCCCCcccO)ccc6)O InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- TUGAUFMQYWZJAB-FPLPWBNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C/C=C\C IMPPAT3_PHYID009980 CID_122173247 (1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione ginkgolide j CID_122173247 ZINC000584567098 O=C1O[C@H]2[C@]([C@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@H]([C@@H]([C@]24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O O=CO[C@H][C@][C@H]5C))O)[C@][C@]C5)[C@H]OC5=O)))[C@H][C@@H][C@@]5[C@@H]O8)OC=O)[C@@H]5O))))))CC)C)C)))O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11+,15+,17+,18+,19-,20+/m0/s1 LMEHVEUFNRJAAV-QRZUNLMMSA-N CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 COC(=O)C;CO;CO[C@@H]1CCC(=O)O1 IMPPAT3_PHYID009981 CID_5281696 Sciadopitysin sciadopitysin|Sciadopitysin CID_5281696 CHEMBL208908 CHEBI:9050 ZINC000001531697 WL44VY201L SCHEMBL1158050 MolPort-009-754-970 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6))ccc=O)cco6)cccc6O)))O))cccccc6OC)))))ccc=O)cco6)cccc6O)))OC InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3 YCXRBCHEOFVYEN-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 c=O;cOC;coc;cO IMPPAT3_PHYID009982 CID_5315457 (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-one bilobanone CID_5315457 CC(Cc1occ(c1)[C@H]1CC=C(C(=O)C1)C)C CCCcoccc5)[C@H]CC=CC=O)C6))C))))))))))C InChI=1S/C15H20O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12H,5-6,8H2,1-3H3/t12-/m0/s1 ORQIZUYAGXZVPI-LBPRGKRZSA-N CC1CCCC(C2CCCC2)C1 OC1CCCC(C2CCOC2)C1 O=C1C=CCC(c2ccoc2)C1 coc;CC=C(C)C(=O)C IMPPAT3_PHYID009983 CID_71424251 (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one coumarin, iso,8-hydroxy-3-tridecyl-3,4-dihydro CID_71424251 SCHEMBL20741298 CCCCCCCCCCCCCC1OC(=O)c2c(C1)cccc2O CCCCCCCCCCCCCCOC=O)ccC6)cccc6O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3 GEFWCROCDVGECH-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC(=O)OC;cO IMPPAT3_PHYID009984 CID_24892715 Dolichyl phosphate dolichol CID_24892715 SCHEMBL396770 CC(CCOP(=O)(O)O)CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C CCCCOP=O)O)O)))))CC/C=C\CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))/C InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17- GYBNOAFGEKAZTA-QOLULZROSA-N COP(=O)(O)O;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID009985 CID_44339430 Galactocerebroside galactocerebroside CID_44339430 CHEMBL110111 CCCCCCCCCCCCC/C=C\C(C(NC(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO)O CCCCCCCCCCCCC/C=C\CCNC=O)O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))))CO)))O InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/b15-14-/t18?,19?,20-,21+,22+,23-,24+/m1/s1 LEBBDRXHHNYZIA-LDUWYPJVSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C=C\C;CNC(=O)O[C@@H](C)OC IMPPAT3_PHYID009986 CID_5281858 Ginkgolic acid ginkgolic acid CID_5281858 CHEMBL445177 CHEBI:5354 ZINC000008234358 SCHEMBL163525 MolPort-003-665-927 CCCCCC/C=C\CCCCCCCc1cccc(c1C(=O)O)O CCCCCC/C=C\CCCCCCCcccccc6C=O)O)))O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- YXHVCZZLWZYHSA-FPLPWBNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;cC(=O)O;cO IMPPAT3_PHYID009987 CID_76581 5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol ginkgotoxin CID_76581 CHEMBL1076875 CHEBI:166575 ZINC000011535715 SCHEMBL9127650 COCc1c(CO)cnc(c1O)C COCccCO))cncc6O))C InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 SVINQHQHARVZFF-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;COC;cO;CO IMPPAT3_PHYID009988 CID_22207 14-Methylhexadecanoic acid 14-methylhexadecanoic acid|hexadecanoic acid, 14-methyl CID_22207 CHEBI:84874 SCHEMBL347119 MolPort-003-958-700 CCC(CCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCC=O)O))))))))))))))C InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19) FXUKWLSZZHVEJD-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID009989 CID_440752 6-Hydroxykynurenic acid 6-hydroxykynurenic acid|kynurenic acid,6-hydroxy CID_440752 CHEBI:2195 ZINC000004097613 SCHEMBL975885 Oc1ccc2c(c1)c(=O)cc([nH]2)C(=O)O Occcccc6)c=O)cc[nH]6)C=O)O InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) CQUUHDQRJWXDPY-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 cO;c=O;c[nH]c;cC(=O)O IMPPAT3_PHYID009990 CID_6443011 Salicylic acid, 6-(heptadecenyl)- salicylic acid, 6-heptadecenyl CID_6443011 CCCCCCCCCCCCCCC/C=C/c1cccc(c1C(=O)O)O CCCCCCCCCCCCCCC/C=C/cccccc6C=O)O)))O InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h16-20,25H,2-15H2,1H3,(H,26,27)/b18-16+ KGOSPNJCEHLXHB-FBMGVBCBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cC(=O)O;cO IMPPAT3_PHYID009991 CID_3015429 6-Pentadecenyl salicylic acid salicylic acid,6-pentadecenyl CID_3015429 CCCCCCCCCCCCCC=Cc1cccc(c1C(=O)O)O CCCCCCCCCCCCCC=Ccccccc6C=O)O)))O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h14-18,23H,2-13H2,1H3,(H,24,25) RGXOFHPRMSFZIL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC;cC(=O)O;cO IMPPAT3_PHYID009992 CID_5282218 9-cis-Violaxanthin violaxanthin,cis-9|violaxanthin,cis CID_5282218 CHEBI:35305 ZINC000008552265 SCHEMBL872284 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=C\C=C\[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 SZCBXWMUOPQSOX-NLNQYMAJSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2 CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C)/C=C/[C@@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID009993 CID_53477610 Globosterol 25xi-methyl-22-homo-5alpha-cholest-722-diene-3beta6beta9alpha-triol|globosterol CID_53477610 CHEBI:62874 O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/CC(C(C)C)C)C)C)C O[C@H]CC[C@][C@@]C6)O)[C@H]O)C=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/CCCC)C))C)))))C))))))C)))))))))C InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1 XXKFPKYBBLWNQF-HAUSFFGLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C;C/C=C/C IMPPAT3_PHYID009994 CID_443199 4-CDP-2-C-methyl-D-erythritol 4-cytidine 5-diphospho-2-c-methyl-d-erythritol CID_443199 CHEMBL1231708 CHEBI:16578 ZINC000008419042 SCHEMBL254288 OC[C@@]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C OC[C@@][C@@H]COP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncccnc6=O)))N))))))))))O)))O))))O))O)C InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1 YFAUKWZNPVBCFF-XHIBXCGHSA-N CC1CCCCC1C1CCCC1 OC1NCCCN1C1CCCO1 O=c1ncccn1C1CCCO1 CO;COP(=O)(O)OP(=O)(O)OC;COC;cn(C)c;cnc;c=O;cN IMPPAT3_PHYID009995 CID_92249 7-Amino-4-methylcoumarin 7-amino-4-methylcoumarin CID_92249 CHEMBL270672 CHEBI:51771 ZINC000000057949 OCY3JCT44X SCHEMBL37677 MolPort-000-141-998 Nc1ccc2c(c1)oc(=O)cc2C Ncccccc6)oc=O)cc6C InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 GLNDAGDHSLMOKX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cN;c=O;coc IMPPAT3_PHYID009996 CID_11570022 Chaetoglobosin U chaetoglobosin CID_11570022 CHEMBL448756 CHEBI:68733 ZINC000100091823 C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@@]2(C(=O)C[C@@H]2[C@@H]1C(=C(C2=O)O)C)C(=O)N[C@H]3Cc1c[nH]c2c1cccc2)C C[C@H]C/C=C/[C@H][C@@H]O[C@]3C)[C@H][C@@H][C@@]7C=O)C[C@@H][C@@H]%15C=CC5=O))O))C))))))C=O)N[C@H]5Ccc[nH]cc5cccc6)))))))))))))))C InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1 MRENMDHAGXAXRK-QFHPAQOTSA-N CC1CCC2CCCCC3C4CC4CC4C(CC5CCC6CCCCC65)CC(C)C43C(C)CC12 OC1CCC2CCCCC3C4OC4CC4C(CC5CNC6CCCCC56)NC(O)C43C(O)CC12 O=C1C=CC2CCC=CC3C4OC4CC4C(Cc5c[nH]c6ccccc56)NC(=O)C34C(=O)CC12 C/C=C/C;C[C@]1(C)O[C@H]1C;CC(=O)C;CC1=C(O)C(=O)CC1;CNC(=O)C;c[nH]c IMPPAT3_PHYID009997 CID_5489470 Kaempferol-3-O-glucosyl(1-2)rhamnoside kaempferol-3-o-glucosyl1-2rhamnoside CID_5489470 ZINC000067911143 MolPort-005-945-127 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c1-9-17(32)21(36)25(42-26-22(37)20(35)18(33)15(8-28)40-26)27(38-9)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1 BCNBWICEIXAVQF-DLVIKRKZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID009998 CID_10955 14-Heptacosanone 14-heptacosanone|myristone|Myristone CID_10955 ZINC000062238159 FQ5VC928NN SCHEMBL353142 MolPort-003-912-745 CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC CCCCCCCCCCCCCC=O)CCCCCCCCCCCCC InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 VCZMOZVQLARCOE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID009999 CHEMSPIDER_10270537 Eruberin A Eruberin A OC[C@H]1O[C@H]2Oc3c4[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)C[C@@H](Oc4c(c(c3C)O)C)c1ccc(cc1)OC OC[C@H]O[C@H]Occ[C@@H]O[C@@H]7[C@H][C@@H]%11O))O))))C[C@@H]Oc6ccc%10C))O))C))))cccccc6))OC InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15+,16-,19-,20+,23-,24+/m1/s1 BVWNFYIRLQDZHV-WIGWAHHJSA-N C1CCC(C2CC3CCCC4CC5CCCCC5CC(C2)C43)CC1 C1CCC(C2CC3OC4CCCOC4OC4CCCC(O2)C34)CC1 c1ccc(C2CC3OC4CCCOC4Oc4cccc(c43)O2)cc1 CO;cO[C@@H](C)OC;COC;cOC;cO IMPPAT3_PHYID010000 CID_44257137 Eruberin B eruberin b|Eruberin B CID_44257137 COc1ccc(cc1)[C@H]1C[C@H](O)c2c(O1)c(C)c(c(c2O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O COcccccc6))[C@H]C[C@H]O)ccO6)cC)ccc6O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17?,18?,20+,21+,22-,23-,24?,25?,29-,30-/m0/s1 WZHCAAJIMBUYAS-OLTMIKEFSA-N C1CCC(CC2CC(CC3CCCCC3)C3CCC(C4CCCCC4)CC3C2)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CC(OC4CCCCO4)CC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cc(OC4CCCCO4)cc3O2)cc1 cOC;cO[C@@H](C)OC;CO IMPPAT3_PHYID010001 CID_44257140 Eruberin C eruberin c|Eruberin C CID_44257140 CHEBI:169773 COc1ccc(cc1)[C@H]1C[C@H](OC)c2c(O1)c(C)c(c(c2O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O COcccccc6))[C@H]C[C@H]OC))ccO6)cC)ccc6O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18?,19?,21-,22-,23+,24+,25?,26?,30+,31+/m1/s1 MQPDBDMSPVPGHL-FFGMFJLRSA-N C1CCC(CC2CC(CC3CCCCC3)C3CCC(C4CCCCC4)CC3C2)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CC(OC4CCCCO4)CC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cc(OC4CCCCO4)cc3O2)cc1 CO;cOC;cO[C@@H](C)OC;COC IMPPAT3_PHYID010002 CID_13259263 Chrycolide chrycolide|chrycolide CID_13259263 CHEBI:169131 O=C1OC(c2c1c(O)ccc2)c1cccs1 O=COCcc5cO)ccc6))))))ccccs5 InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H CLGIBOHWUJNNKL-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCCCC12 OC1OC(C2CCCS2)C2CCCCC12 O=C1OC(c2cccs2)c2ccccc21 cC(=O)OC;cO;csc IMPPAT3_PHYID010003 CID_11435957 Chrycorin chrycorin|chrycorin CID_11435957 CHEBI:174112 O=C1CC2C(=C1c1cccs1)CCCO2 O=CCCC=C5ccccs5))))))CCCO6 InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2 FCVWHDAKNZMSON-UHFFFAOYSA-N CC1CC2CCCCC2C1C1CCCC1 OC1CC2OCCCC2C1C1CCCS1 O=C1CC2OCCCC2=C1c1cccs1 cC1=C(C)CCC1=O;csc;COC IMPPAT3_PHYID010004 CID_13895575 Dihydrocumambrin A dihydrocumambrin-a|dihydrocumambrin a CID_13895575 CHEBI:174948 CC(=O)OC1CC(C)(O)C2C(C3C1C(C)C(=O)O3)C(=CC2)C CC=O)OCCCC)O)CCCC7CC)C=O)O5)))))C=CC5))C InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3 ACKIMLHJQRKFGM-UHFFFAOYSA-N CC1CC2CCCC3CCCC3C2C1 OC1CC2CCCC3CCCC3C2O1 O=C1CC2CCCC3CC=CC3C2O1 COC(C)=O;CO;COC(=O)C;CC=C(C)C IMPPAT3_PHYID010005 CID_12045806 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene 2-[(z)2-thienylmethylene]-1,6-dioxaspiro[4,4]non-3-ene CID_12045806 CHEBI:169717 C1COC2(C1)C=C/C(=C\c1cccs1)/O2 CCOCC5)C=C/C=C\ccccs5))))))/O5 InChI=1S/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+ LLZQYUSTIRVCPF-MDZDMXLPSA-N C1CCC(CC2CCC3(CCCC3)C2)C1 C1CSC(CC2CCC3(CCCO3)O2)C1 C1=CC2(CCCO2)OC1=Cc1cccs1 c/C=C1\C=CC(C)(OC)O1;csc IMPPAT3_PHYID010006 CID_529750 Chrysanthenyl isovalerate chrysanthenyl isovalerate CID_529750 CC(CC(=O)OC1C2CC=C(C1C2(C)C)C)C CCCC=O)OCCCC=CC6C6C)C)))C)))))))))C InChI=1S/C15H24O2/c1-9(2)8-12(16)17-14-11-7-6-10(3)13(14)15(11,4)5/h6,9,11,13-14H,7-8H2,1-5H3 VCFDIPBWQNPUTA-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID010007 CID_91748888 Chrysanthenyl angelate chrysanthenyl angelate CID_91748888 C/C=C(\C(=O)OC1C2CC=C(C1C2(C)C)C)/C C/C=C\C=O)OCCCC=CC6C6C)C)))C))))))))/C InChI=1S/C15H22O2/c1-6-9(2)14(16)17-13-11-8-7-10(3)12(13)15(11,4)5/h6-7,11-13H,8H2,1-5H3/b9-6- XBIYGXBPWHLVBE-TWGQIWQCSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 C/C=C(/C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID010008 CID_91748890 (Z)-Lyratyl propanoate (z )-lyratyl propanoate CID_91748890 C=CC(C(=C)C)/C=C(\COC(=O)CC)/C C=CCC=C)C))/C=C\COC=O)CC)))))/C InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8- UYACSVLHQPEITQ-FLIBITNWSA-N C=CC;C=C(C)C;C/C=C(\C)C;COC(C)=O IMPPAT3_PHYID010009 CID_91748889 (S,E)-Lyratol propanoate (e )-lyratyl propanoate CID_91748889 CHEBI:143057 C=CC(C(=C)C)/C=C(/COC(=O)CC)\C C=CCC=C)C))/C=C/COC=O)CC)))))\C InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+ UYACSVLHQPEITQ-DHZHZOJOSA-N C=CC;C=C(C)C;C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID010010 CID_5352483 1,6-Dioxaspiro[4,4]nona-2,8-diene, 7-(2,4)-hexadiynylidene 1,6-dioxaspiro[4,4]nona-2,8-diene,7[2,4]hexadiynylidene CID_5352483 C/C=C/C=C/C=C\1/C=CC2(O1)CC=CO2 C/C=C/C=C/C=C/C=CCO/5)CC=CO5 InChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h2-8,10-11H,9H2,1H3/b3-2+,5-4+,12-7- MDHFLFFAHKTMIR-UAJIGUHOSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CC=CO2)O1 C/C=C/C=C/C=C1/C=CC2(CC=CO2)O1 IMPPAT3_PHYID010011 CID_5352494 (Z)-Tonghaosu cis-ene-ynedicycloether|cis-ene-ynedicycloether|cis-tonghaosu CID_5352494 07I4HKZ4B8 CC#CC#C/C=C\1/C=CC2(O1)CCCO2 CC#CC#C/C=C/C=CCO/5)CCCO5 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7- WTRXKCNFPMTAJV-GHXNOFRVSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CCCO2)O1 CC#CC#C/C=C1/C=CC(C)(OC)O1 IMPPAT3_PHYID010012 CID_5362679 2-Hexadecenoic acid, methyl ester, (E)- methyl hexadecenoate CID_5362679 SCHEMBL3710791 CCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCC/C=C/C=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h15-16H,3-14H2,1-2H3/b16-15+ ODPLFJYILBATKC-FOCLMDBBSA-N C/C=C/C(=O)OC IMPPAT3_PHYID010013 CID_91751300 Chrysanthenyl hexanoate chrysanthenyl hexanoate CID_91751300 CCCCCC(=O)OC1C2CC=C(C1C2(C)C)C CCCCCC=O)OCCCC=CC6C6C)C)))C InChI=1S/C16H26O2/c1-5-6-7-8-13(17)18-15-12-10-9-11(2)14(15)16(12,3)4/h9,12,14-15H,5-8,10H2,1-4H3 BYHBSLCRLQTEFD-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID010014 CID_91751299 7-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]nona-2,8-diene 7-(2,4-hexadiynylidene)-1,6-dioxaspiro[4,4]nona-2,8-diene CID_91751299 C/C=C/C=C/C=C/1\CCC2(O1)OCC=C2 C/C=C/C=C/C=C\CCCO\5)OCC=C5 InChI=1S/C13H16O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h2-7,9H,8,10-11H2,1H3/b3-2+,5-4+,12-7+ IVYFIRNEAXGGAK-ZHMYCGPMSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1CCC2(C=CCO2)O1 C/C=C/C=C/C=C1\CCC2(C=CCO2)O1 IMPPAT3_PHYID010015 CID_91751298 2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene 2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene CID_91751298 C/C=C/C=C/C=C/1\C=CC2(O1)CCCO2 C/C=C/C=C/C=C\C=CCO\5)CCCO5 InChI=1S/C13H16O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h2-5,7-8,10H,6,9,11H2,1H3/b3-2+,5-4+,12-7+ ZDRLUYUPSIVYOD-ZHMYCGPMSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CCCO2)O1 C/C=C/C=C/C=C1\C=CC(C)(OC)O1 IMPPAT3_PHYID010016 CID_181561 5-Methoxypyrrolidin-2-one pterolactam CID_181561 CHEBI:173415 SCHEMBL441623 MolPort-003-848-656 COC1CCC(=O)N1 COCCCC=O)N5 InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7) VULIHENHKGDFAB-UHFFFAOYSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 COC1CCC(=O)N1 IMPPAT3_PHYID010017 CID_91434 Sambunigrin sambunigrin CID_91434 CHEBI:27761 ZINC000004096365 9UZJ2ZO1HS OC[C@H]1O[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]cccccc6))))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 ZKSZEJFBGODIJW-YOVYLDAJSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID010018 CAS_103303-00-0 Epicatechin-3-glucoside epicatechin-3-glucoside OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16-,17-,18+,19-,20-,21-/m1/s1 YOVYWMDLYSJYPO-UGUVDVTISA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO;cOC IMPPAT3_PHYID010019 CID_20391236 Dihydroxyoctadecanoic acid dihydroxy stearic acid|dihydroxystearic acid|dihydroxystearic-acid CID_20391236 ZINC000100120617 SCHEMBL40287 CCCCCCCCCCCCCCCCC(C(=O)O)(O)O CCCCCCCCCCCCCCCCCC=O)O))O)O InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20) SXNBVULTHKFMNO-UHFFFAOYSA-N CC(O)(O)C(=O)O IMPPAT3_PHYID010020 CID_193011 Mollugogenol A mollugogenol a|Mollugogenol A|mollugogenol-a CID_193011 CHEMBL3392009 ZINC000255272083 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H52O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19+,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1 USLXSBTYECTZSS-HAYDXIIZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID010021 CID_14313749 Mollugogenol B mollugogenol b|Mollugogenol B CID_14313749 ZINC000034268443 SCHEMBL1047278 CC(C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C CCC=CC=C[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))C InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1 VUBKTAWHNLXBDM-YBYRXINHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2C(CCC3C4CCCCC4CCC23)C2CCC=C12 CC(=C(C)C=CC)C;CO IMPPAT3_PHYID010022 CID_101306755 Mollugogenol C mollugogenol c|Mollugogenol C CID_101306755 ZINC000255219886 CC(C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C CCC=CC=C[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)CC=O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))C InChI=1S/C30H46O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,22-25,32H,9-11,13-15,17H2,1-8H3/t22-,23-,24+,25+,27+,28-,29-,30-/m1/s1 INOQPWGBFWQEMR-GVBFKZGCSA-N CC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12 O=C1CC2C3C=CC4=CCCC4C3CCC2C2CCCCC12 CC(=C(C)C=CC)C;CC(=O)C;CO IMPPAT3_PHYID010023 CID_101277315 Mollugogenol D mollugogenol d|Mollugogenol D CID_101277315 CCOC(C1(O)CC[C@]2([C@H]1[C@@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C)(C)C CCOCCO)CC[C@][C@H]5[C@@H]O)C[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C)C InChI=1S/C32H56O4/c1-10-36-27(4,5)32(35)18-17-29(7)23-12-11-22-28(6)15-14-24(34)26(2,3)21(28)13-16-30(22,8)31(23,9)19-20(33)25(29)32/h20-25,33-35H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25+,28-,29+,30+,31+,32?/m0/s1 QLEJDILGPWSSKZ-NCZVVGRQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 COC;CO IMPPAT3_PHYID010024 CID_101324909 Mollugogenol E mollugogenol e|Mollugogenol E CID_101324909 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))CC[C@H][C@@]6C)CC=O)[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H50O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-18,20-24,31,33-34H,9-16H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1 WHNRLBQJWCSZPN-AZYGNHMMSA-N CC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12 O=C1CC2C(CCC3C4CCCC4CCC32)C2CCCCC12 CO;CC(=O)C IMPPAT3_PHYID010025 CID_101281371 Mollugogenol F mollugogenol f|Mollugogenol F CID_101281371 ZINC000255287298 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(27(20,5)15-13-23(25)32)9-10-22-28(6)14-11-18(26(3,4)33)24(28)19(31)17-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,24-,27+,28-,29-,30-/m1/s1 ZLSHPFYEUAHIBM-QZZQDQJTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID010026 CID_44256633 Pelargonidin 3-sophoroside-7-glucoside pelargonidine-3-sophorosido-7-glucoside|pelargonidin-3-sophoroside-7-glucoside CID_44256633 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6))O)))))))))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1 BJOPHLFZGFZTLP-UOVHCIAHSA-O C1CCC(CC2CCC3CC(CC4CCCCC4CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cc(OC4CCCCO4)ccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;CO[C@@H](C)OC IMPPAT3_PHYID010027 CHEMSPIDER_10145669 Vitexin-7-glucoside vitexin-7-glucoside|Vitexin-7-glucoside OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))ccO[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O))))))cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16-,19-,20-,21+,22-,23-,24-,26-,27-/m1/s1 HHRPSKAYQPDDGQ-ZXBYFPBESA-N CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 CO;c=O;COC;cO;cO[C@@H](C)OC;coc IMPPAT3_PHYID010028 CID_12315597 Spergulagenic acid spergulagenic acid|Spergulagenic acid CID_12315597 ZINC000039205952 SCHEMBL10888570 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C=O)O))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)31)8-7-18-19-17-26(3,23(32)33)13-15-30(19,24(34)35)16-14-28(18,29)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,26-,27-,28+,29+,30-/m0/s1 MCHKKYSPJGWAHQ-DQLFAPCQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010029 CID_21679137 Spergulagenin A spergulagenin a|Spergulagenin A|spergulagenin-a CID_21679137 ZINC000255197318 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@](C)(CC3)C(=O)C)C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@]C)CC5))C=O)C))))C))[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H50O4/c1-17(31)26(4)13-14-28(6)23(26)19(33)16-30(8)24(28)18(32)15-21-27(5)11-10-22(34)25(2,3)20(27)9-12-29(21,30)7/h18-24,32-34H,9-16H2,1-8H3/t18-,19+,20+,21-,22+,23+,24-,26+,27+,28+,29-,30-/m1/s1 AWCCLWPHALOMSP-JCIKFPHQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;CC(C)=O IMPPAT3_PHYID010030 CID_101967106 Spergulatriol spergulatriol|Spergulatriol CID_101967106 ZINC000255261121 O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=C)[C@@H]1[C@H](C2)O)C)C)(C)C)O O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@@]C)CCC=C)[C@@H]5[C@H]C9)O))))))))C))C)))))C)C))O InChI=1S/C28H46O3/c1-16-8-11-26(5)22(16)18(30)15-28(7)23(26)17(29)14-20-25(4)12-10-21(31)24(2,3)19(25)9-13-27(20,28)6/h17-23,29-31H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22-,23-,25+,26+,27-,28-/m1/s1 QLYYJDGQTGKQSV-WTJCQLNZSA-N CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID010031 CID_76315298 Naringenin-7-rhamnoglucoside naringenin-7-rhamnoglucoside|Naringenin-7-rhamnoglucoside CID_76315298 CHEMBL2236811 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]CO))[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H32O15/c28-8-17-20(33)22(35)24(37)26(40-17)42-25-23(36)21(34)18(9-29)41-27(25)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-6,15,17-18,20-31,33-37H,7-9H2/t15?,17-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 APDPBDRBSVLAAQ-OAEQQVNASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;cOC;cC(=O)C IMPPAT3_PHYID010032 CID_102239752 Spergulagenol spergulagenol|Spergulagenol CID_102239752 ZINC000255202429 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H52O4/c1-25(2)20-10-14-29(7)21(27(20,5)13-11-22(25)33)15-18(31)24-28(6)12-9-17(26(3,4)34)23(28)19(32)16-30(24,29)8/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22+,23-,24-,27+,28+,29-,30-/m1/s1 CKYLJPOBXVKNJD-NSJYLOGHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID010033 CID_44257526 2'-O-Methylsepiol 2'-o-methylsepiol CID_44257526 ZINC000014758917 COc1c(ccc(c1O)OC)C1=Cc2c(OC1)cc(cc2)O COcccccc6O))OC)))))C=CccOC6))cccc6))O InChI=1S/C17H16O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3 PYXRJDSEUPSUBK-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 C1=C(c2ccccc2)COc2ccccc21 cOC;cO;cC=C(c)C IMPPAT3_PHYID010034 CID_44257524 Sepiol sepiol|Sepiol CID_44257524 COc1ccc(c(c1O)O)C1=Cc2c(OC1)cc(cc2)O COcccccc6O))O))C=CccOC6))cccc6))O InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3 XUHWJLMOAFPKEV-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 C1=C(c2ccccc2)COc2ccccc21 cOC;cO;cC=C(c)C IMPPAT3_PHYID010035 CID_15895794 Gliricidin gliricidin|Gliricidin CID_15895794 ZINC000014759061 COc1c(O)cc(cc1O)c1coc2c(c1=O)ccc(c2)O COccO)cccc6O)))ccoccc6=O))cccc6)O InChI=1S/C16H12O6/c1-21-16-12(18)4-8(5-13(16)19)11-7-22-14-6-9(17)2-3-10(14)15(11)20/h2-7,17-19H,1H3 YPSHOHKAIYYZFR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID010036 CID_42607727 3-(3,5-Dihydroxy-4-methoxyphenyl)-1-(2,4-dihydroxyphenyl)-3-hydroxypropan-1-one gliricidol CID_42607727 SCHEMBL7197896 COc1c(O)cc(cc1O)C(CC(=O)c1ccc(cc1O)O)O COccO)cccc6O)))CCC=O)cccccc6O)))O)))))))O InChI=1S/C16H16O7/c1-23-16-14(21)4-8(5-15(16)22)11(18)7-13(20)10-3-2-9(17)6-12(10)19/h2-6,11,17-19,21-22H,7H2,1H3 GSFXRVSLBASDFL-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cOC;cO;cC(C)=O;CO IMPPAT3_PHYID010037 CID_91884832 Sepinol sepinol|Sepinol CID_91884832 CHEMBL3892618 ZINC000014643706 MolPort-035-705-961 COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O COccO)cccc6O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O InChI=1S/C16H14O7/c1-22-16-10(18)4-7(5-11(16)19)15-14(21)13(20)9-3-2-8(17)6-12(9)23-15/h2-6,14-15,17-19,21H,1H3/t14-,15+/m0/s1 AFCZAKZBCYSVSS-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID010038 CID_8375 2'-Hydroxyacetophenone o-hydroxy-acetophenone|1-(2-hydroxyphenyl)ethanone|2'-hydroxy-acetophenone|o-hydroxyacetophenone|1-(2-hydroxyphenyl)-ethanone CID_8375 CHEMBL3187012 CHEBI:145716 ZINC000001699884 3E533Z76W0 SCHEMBL40865 MolPort-000-871-232 CC(=O)c1ccccc1O CC=O)cccccc6O InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 JECYUBVRTQDVAT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID010039 CID_5362876 Isogeraniol isogeraniol CID_5362876 CHEBI:144706 SCHEMBL1300875 OCC/C(=C\CC=C(C)C)/C OCC/C=C\CC=CC)C)))))/C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6- DTHIOPUFUOMHAY-POHAHGRESA-N CO;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID010040 CID_6429333 2-Phenyl-2-butenal 2-phenyl-2-butenal CID_6429333 CHEBI:89904 ZINC000002037864 N8EMO6YRV9 SCHEMBL950633 C/C=C(\c1ccccc1)/C=O C/C=C\cccccc6))))))/C=O InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2- DYAOGZLLMZQVHY-MBXJOHMKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C(C=O)=C\C IMPPAT3_PHYID010041 CID_129830062 beta-Farnesol beta-farnesol CID_129830062 O/C=C/C(=C)CC/C=C(\CCC=C(C)C)/C O/C=C/C=C)CC/C=C\CCC=CC)C)))))/C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12,16H,4-6,8,10H2,1-3H3/b12-11+,14-9- RDIPOUVTTXVTHV-BVIMHVQXSA-N C=C(C)/C=C/O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID010042 CID_637541 3-Hydroxycinnamic acid m-coumaric acid CID_637541 CHEMBL98521 CHEBI:32357 ZINC000000155996 KWJ2DDJ34H SCHEMBL442408 MolPort-000-886-288 OC(=O)/C=C/c1cccc(c1)O OC=O)/C=C/cccccc6)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)O;cO IMPPAT3_PHYID010043 CID_13942832 Glochidone glochidone|Glochidone CID_13942832 CHEBI:67596 ZINC000013423811 MolPort-035-706-382 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C=CC=O)C6C)C)))))))))))))))C InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 FWBYBHVDDGVPDF-BHMAJAPKSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1C=CC2C(CCC3C2CCC2C4CCCC4CCC23)C1 C=C(C)C;CC(=O)C=CC IMPPAT3_PHYID010044 CID_13969554 Glochidiol glochidiol|Glochidiol CID_13969554 CHEBI:67598 ZINC000095911669 MolPort-035-706-374 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-DZEONHSJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID010045 CID_101281305 Glochilocudiol glochilocudiol|Glochilocudiol CID_101281305 ZINC000255269348 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@@H]O)C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-SOIFGYJUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID010046 CID_101316774 Dehydrolupeol glochidol CID_101316774 ZINC000255224272 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=C[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C=C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-25,31H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 KWSAGEUCYXRPTA-QGTGJCAVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2C(CC1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CC=CC;CO IMPPAT3_PHYID010047 CAS_57866-20-3 2,3-Didemethyl-n-deacetylcolchicine 2,3-didemethyl-n-deacetylcolchicine COc1c2-c3ccc(c(=O)cc3[C@H](CCc2cc(c1O)O)N)OC COcc-ccccc=O)cc7[C@H]CCc%12ccc%16O))O))))))N)))))OC InChI=1S/C18H19NO5/c1-23-15-6-4-10-11(8-13(15)20)12(19)5-3-9-7-14(21)17(22)18(24-2)16(9)10/h4,6-8,12,21-22H,3,5,19H2,1-2H3/t12-/m0/s1 OEVREMJUFSNZLY-LBPRGKRZSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;cO;CN IMPPAT3_PHYID010048 CID_100173 N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide 2,3-didemethylcolchicine|2,3-didemethylcolchicine CID_100173 CHEMBL1984076 COc1c2-c3ccc(c(=O)cc3C(CCc2cc(c1O)O)NC(=O)C)OC COcc-ccccc=O)cc7CCCc%12ccc%16O))O))))))NC=O)C)))))))OC InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-16(24)19(25)20(27-3)18(11)12-5-7-17(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22) DEIXKZGDCOFYAR-UHFFFAOYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;cO;CNC(C)=O IMPPAT3_PHYID010049 CID_92763 Colchicoside 3-demethylcolchicine glucoside|colchicoside|colchicoside|colchicoside CID_92763 CHEBI:81415 ZINC000004212683 DYD0I854K7 SCHEMBL13673737 MolPort-046-196-557 OC[C@H]1O[C@@H](Oc2cc3CC[C@@H](c4c(-c3c(c2OC)OC)ccc(c(=O)c4)OC)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccCC[C@@H]cc-c7cc%11OC)))OC))))cccc=O)c7))OC)))))))NC=O)C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 UXAFRQPVHYZDED-ZZEDUEFDSA-N CC1CCCC2C(CCCC3CC(CC4CCCCC4)CCC32)C1 OC1CCCC2C(CCCC3CC(OC4CCCCO4)CCC32)C1 O=c1cccc2c(c1)CCCc1cc(OC3CCCCO3)ccc1-2 CO;cO[C@@H](C)OC;cOC;c=O;CC(=O)NC IMPPAT3_PHYID010050 CID_18397 Colchiceinamid colchicamide|colchicamide CID_18397 CHEMBL357889 ZINC000004025798 SCHEMBL12118701 MolPort-002-510-116 COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)N)c1OC COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))N)))))c6OC InChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1 JWDFWIZNGSOUGC-INIZCTEOSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cN IMPPAT3_PHYID010051 CID_50936832 Isoperlolyrine isoperlolyrine|Isoperlolyrine CID_50936832 ZINC000085946186 OCc1ccc(o1)c1nccc2c1c1ccccc1[nH]2 OCcccco5)cncccc6cccccc6[nH]9 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-11-3-1-2-4-12(11)18-13(15)7-8-17-16/h1-8,18-19H,9H2 NJYJKDXLWUBPOW-UHFFFAOYSA-N C1CCC(C2CCCC3CC4CCCCC4C32)C1 C1CCC2C(C1)NC1CCNC(C3CCCO3)C12 c1coc(-c2nccc3[nH]c4ccccc4c23)c1 CO;cnc;c[nH]c;coc IMPPAT3_PHYID010052 CID_100174 1,2-Didemethylcolchicine 1,2-didemethyl colchicine|1,2-didemethylcolchicine CID_100174 CHEMBL1975605 COc1ccc2-c3c(CCC(c2cc1=O)NC(=O)C)cc(c(c3O)O)OC COcccc-ccCCCc7cc%12=O))))NC=O)C))))))cccc6O))O))OC InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-17(27-3)19(24)20(25)18(11)12-5-7-16(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22) QCOIAAVYXNEUDX-UHFFFAOYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CNC(C)=O;cO IMPPAT3_PHYID010053 CID_7003568 Bechuanine bechuanine|(s)(+)floramultine (bechuanine) CID_7003568 ZINC000008485891 MolPort-047-659-681 COc1cc2CCN([C@H]3c2c(-c2c(CC3)cc(c(c2OC)OC)O)c1O)C COcccCCN[C@H]c6c-ccCC7))cccc6OC)))OC)))O)))))c%10O)))))C InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-/m1/s1 MITMOIGRCVEHJP-CYBMUJFWSA-N C1CCC2C(C1)CCC1CCCC3CCCC2C31 C1CCC2C(C1)CCC1NCCC3CCCC2C31 c1ccc2c(c1)CCC1NCCc3cccc-2c31 cOC;CN(C)C;cO IMPPAT3_PHYID010054 CID_18702 1-Demethylcolchicine demethylcolchicine CID_18702 CHEMBL89092 SCHEMBL15151764 COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1O COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))OC))))))c6O InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)21(28-4)20(25)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 IGLDJTYPTSDFND-HNNXBMFYSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cO IMPPAT3_PHYID010055 CID_12442849 Soyasapogenol A soyasapogenol a|Soyasapogenol A|soyasapogenol a CID_12442849 CHEMBL1762006 CHEBI:62440 ZINC000043422559 43T6J3O9WL SCHEMBL828826 MolPort-046-153-784 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H]([C@H]1O)O)(C)C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H][C@H]6O))O))C)C))))C)))))))))C)))))C InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 CDDWAYFUFNQLRZ-KJVHGCRFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010056 CID_115012 Soyasapogenol B soyasapogenol b|Soyasapogenol B|soyasapogenol b CID_115012 CHEMBL1762007 CHEBI:9209 ZINC000004097836 1EZ10D7E2F SCHEMBL398310 MolPort-035-706-387 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 YOQAQNKGFOLRGT-UXXABWCISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010057 CID_13632872 Soyasapogenol E soyasapogenol e|Soyasapogenol E CID_13632872 CHEMBL490989 CHEBI:62444 413AYB79AH SCHEMBL396588 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6=O)))C)C))))C)))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 FNRBOAGVUNHDIL-LMZUXBMISA-N CC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 OC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 O=C1CCCC2C3=CCC4C5CCCCC5CCC4C3CCC12 CO;CC=C(C)C;CC(=O)C IMPPAT3_PHYID010058 CID_443614 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid soyasaponin ii|Soyasaponin II|soyasaponin ii CID_443614 CHEBI:29679 ZINC000253389338 SCHEMBL14693925 MolPort-044-754-177 OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O OC[C@@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O))O InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 IBZLICPLPYSFNZ-IVWMTKFPSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;CO[C@@H](OC)C IMPPAT3_PHYID010059 CID_21607811 (3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid soyasaponin iii|Soyasaponin III|soyasaponin iii|dtxsid20970630|soyasaponin iiis CID_21607811 CHEBI:62867 ZINC000095635627 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 OKIHRVKXRCAJFQ-AHBDIROXSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010060 CID_45356238 9-Hydroxy-6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside coumestrin(glycoside of coumestrol)|coumestrin CID_45356238 ZINC000059729540 OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3oc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)oc=O)cc6occ5cccc6)O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1 JSKGNHCHUPJTOQ-YUZRNDJPSA-N CC1CC2CC(CC3CCCCC3)CCC2C2CC3CCCCC3C12 OC1OC2CC(OC3CCCCO3)CCC2C2OC3CCCCC3C12 O=c1oc2cc(OC3CCCCO3)ccc2c2oc3ccccc3c12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010061 CID_441950 Soyasaponin A1 soyasaponin a1|soyasaponin a1 CID_441950 CHEBI:9210 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1 XFXHYKZIZSNVSQ-TZRAUYBZSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID010062 CID_157241 beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl- soyasaponin a2|soyasaponin a2 CID_157241 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@@H](O)C(C)(C)C[C@H]3[C@@]2(C)CC[C@@]2(C3=CCC3[C@@]2(C)CCC2[C@]3(C)CCC(C2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@@H]O)CC)C)C[C@H][C@@]6C)CC[C@@]C6=CCC[C@@]6C)CCC[C@]6C)CCCC6C)CO)))O[C@@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23+,24-,25-,26?,27?,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,44+,45-,46+,47-,49-,50+,51?,52-,53-/m1/s1 QSWYVJWAKZGGIL-ISQBHCSUSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010063 CID_102004833 soyasaponin Ab acetylsoyasaponin a1|soyasaponin ab CID_102004833 MolPort-039-141-338 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1 YZNCIXVBVQRGQN-YUTHWCJWSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC)C;COC(C)=O;CC(=O)OC IMPPAT3_PHYID010064 CID_14186191 Acetylsoyasaponin A2 acetylsoyasaponin a2 CID_14186191 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2OC2OCC(C(C2O)OC2OC(COC(=O)C)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)C)C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OCOCCCC6O))OCOCCOC=O)C))))CCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))CCC6O))O))O InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77) DOSMRIGRPILHCA-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(C)OC;COC(C)=O IMPPAT3_PHYID010065 CID_14186194 Acetylsoyasaponin A3 acetylsoyasaponin a3 CID_14186194 OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1OC1OCC(C(C1O)OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O OCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6OCOCCCC6O))OCOCCOC=O)C))))CCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O))C)C))))C)))))))))C)))))C))))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75) UDWZSXHXZXHZJR-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;COC(C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID010066 CID_442584 Carlinoside carlinoside CID_442584 CHEBI:3421 ZINC000004098509 SCHEMBL4742839 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 XBGYTZHKGMCEGE-VYUBKLCTSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID010067 CID_14380586 (2Z,6Z,10Z,14Z,18Z,22Z,26E,31R,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26-heptaen-1-ol Glycinoprenol-10 CID_14380586 ZINC000238740634 OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)/C)/C)/C)/C)/C)/C OC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C InChI=1S/C50H88O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h27,29,31,33,35,37,39,41-43,51H,12-26,28,30,32,34,36,38,40H2,1-11H3/b44-27+,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-/t42-,43-/m1/s1 VXLKCFIDVJZHGS-KACQORBASA-N CO;C/C=C(\C)C;C/C=C(/C)C IMPPAT3_PHYID010068 CID_131752393 Glycinoprenol 11 Glycinoprenol-11 CID_131752393 OC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)/C)/C)/C)\C)\C)\C)/C OC/C=C\CC/C=C/CC/C=C/CC/C=C/CC/C=C\CC/C=C\CC/C=C\CC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C)))))/C)))))/C)))))/C)))))\C)))))\C)))))\C)))))/C InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43- UXICBYIGXYAKQO-DGDFVRFVSA-N CO;C/C=C(\C)C;C/C=C(/C)C IMPPAT3_PHYID010069 CID_9547193 Glycinoprenol-9 glycinoprenol-9|Glycinoprenol-9 CID_9547193 OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)/C)/C)/C)/C)/C OC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C\CC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C)))))/C)))))/C)))))/C)))))/C)))))/C InChI=1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33-,45-35- FWVIPKAFIXXKIW-ZSCINCOVSA-N CO;C/C=C(\C)C;C/C=C(/C)C IMPPAT3_PHYID010070 CID_187808 Glycitin glycitin|Glycitein-7-O-glucoside|Glycitin CID_187808 CHEBI:80373 ZINC000004349794 G2S44P62XC SCHEMBL62443 MolPort-006-822-676 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC))))))cccccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 OZBAVEKZGSOMOJ-MIUGBVLSSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID010071 CID_44257530 Phaseol phaseol|Phaseol CID_44257530 CHEMBL2437362 CHEBI:175277 ZINC000014650485 SCHEMBL15383650 CC(=CCc1c(O)ccc2c1oc(=O)c1c2oc2c1ccc(c2)O)C CC=CCccO)cccc6oc=O)cc6occ5cccc6)O)))))))))))))))))))C InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3 FRXPSBUCIWPZMH-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010072 CID_46173902 Soyasapogenol F soyasapogenol f|Soyasapogenol F|soyasapogenol b1 CID_46173902 CHEBI:81075 ZINC000031495353 R025Q13ZTK OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CCC2=C3[C@](CC[C@@]12C)(C)[C@H](O)CC(C3)(C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CCC=C[C@]CC[C@@]%106C))))C)[C@H]O)CCC6)C)C))))))))))C)))))C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 FAQHDLWADGCEMS-ZMNQYPNASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;CC(=C(C)C)C IMPPAT3_PHYID010073 CID_188847 Soyasaponin A3 soyasaponin a3|Soyasaponin A3 CID_188847 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2O)O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))O)))))C)))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61) NQGDGFITHGCDAO-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(C)OC IMPPAT3_PHYID010074 CID_24721354 Soyasaponin IV soyasaponin iv|Soyasaponin IV CID_24721354 CHEBI:173159 ZINC000255225480 MolPort-044-754-180 OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34-,35+,37+,38-,39+,40+,41+/m0/s1 LASVNNIDKPXXMG-AOTOZEHFSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID010075 CID_14186205 Soyasaponin Aa acetylsoyasaponin a4 CID_14186205 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2OC2OCC(C(C2O)OC2OCC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82) KBGJRGWLUHSDLW-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(C)OC;COC(C)=O IMPPAT3_PHYID010076 CID_14186217 Acetylsoyasaponin A5 acetylsoyasaponin a5 CID_14186217 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2OC2OCC(C(C2O)OC2OCC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)C)C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))CCC6O))O))O InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73) ONYGLIKHHLDSEF-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(C)OC;COC(C)=O IMPPAT3_PHYID010077 CID_14186223 Acetylsoyasaponin A6 acetylsoyasaponin a6 CID_14186223 OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1OC1OCC(C(C1O)OC1OCC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O OCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O))C)C))))C)))))))))C)))))C))))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71) NYYNWFSJUAJYCV-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;COC(C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID010078 CID_9913968 Malonyldaidzin malonyldaidzin|Malonyldaidzin|6''-o-malonyldaidzin CID_9913968 CHEMBL3426719 CHEBI:80371 ZINC000015060719 54CE6OWE7A MolPort-046-509-033 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)CC=O)OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1 MTXMHWSVSZKYBT-ASDZUOGYSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;COC(C)=O;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010079 CID_15934091 Malonylgenistin malonylgenistin|Malonylgenistin|6''-o-malonylgenistin CID_15934091 CHEMBL3426722 CHEBI:80372 ZINC000014811803 2AUB85VT2K MolPort-001-740-406 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1 FRAUJUKWSKMNJY-RSEYPYQYSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;COC(C)=O;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID010080 CID_15599558 Soyacerebroside II soyacerebroside ii|Soyacerebroside II|Soyacerebroside II CID_15599558 CHEMBL4212166 ZINC000049844716 MolPort-035-705-753 CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O CCCCCCCCCCCCCC[C@H]C=O)N[C@H][C@@H]/C=C/CC/C=C\CCCCCCCCC)))))))))))))))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 HOMYIYLRRDTKAA-QZNXAUJSSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CNC(C)=O;C/C=C/C;C/C=C\C IMPPAT3_PHYID010081 CHEMSPIDER_4885218 Soyasaponin a4 Soyasaponin A4 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@H]6O))O))C=O)O))))OCCC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-50-39(72)34(67)32(65)26(17-59)79-50)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(63)20-78-49)82-48-38(71)31(64)24(62)19-77-48/h8,23-46,48-52,59-74H,9-21H2,1-7H3,(H,75,76)/t23?,24-,25+,26-,27-,28?,29?,30?,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,41-,42+,43-,44-,45+,46-,48+,49+,50+,51+,52-,54-,55+,56-,57?,58-/m1/s1 WHWHCFYJQUUYCS-NVLNESMBSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID010082 CHEMSPIDER_4885219 Soyasaponin a5 Soyasaponin A5 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@H]6O))O))C=O)O))))OCCC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C52H84O23/c1-47(2)16-22-21-8-9-27-49(4)12-11-28(71-46-39(33(61)32(60)38(73-46)42(66)67)74-45-35(63)31(59)30(58)25(17-53)70-45)50(5,20-54)26(49)10-13-52(27,7)51(21,6)15-14-48(22,3)41(40(47)65)75-44-36(64)37(24(56)19-69-44)72-43-34(62)29(57)23(55)18-68-43/h8,22-41,43-46,53-65H,9-20H2,1-7H3,(H,66,67)/t22?,23-,24+,25-,26?,27?,28?,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41-,43+,44+,45+,46-,48-,49+,50-,51?,52-/m1/s1 OJWHMUYCAOTQRN-NBRURRPSSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID010083 CHEMSPIDER_10142711 Soyasaponin a6 Soyasaponin A6 OC[C@@]1(C)C(CC[C@]2(C1CC[C@@]1(C2CC=C2C1(C)CC[C@@]1(C2CC([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@@]C)CCC[C@]C6CC[C@@]C6CC=CC6C)CC[C@@]C6CC[C@H][C@H]6O[C@@H]OC[C@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C51H82O22/c1-46(2)16-22-21-8-9-27-48(4)12-11-28(69-45-38(32(59)31(58)37(71-45)41(64)65)72-43-34(61)30(57)24(54)18-67-43)49(5,20-52)26(48)10-13-51(27,7)50(21,6)15-14-47(22,3)40(39(46)63)73-44-35(62)36(25(55)19-68-44)70-42-33(60)29(56)23(53)17-66-42/h8,22-40,42-45,52-63H,9-20H2,1-7H3,(H,64,65)/t22?,23-,24+,25-,26?,27?,28?,29-,30-,31+,32-,33-,34-,35-,36-,37+,38-,39+,40-,42+,43+,44+,45-,47-,48+,49-,50?,51-/m1/s1 HOIYNOAYIWXEPA-FVAVZCHKSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;CO[C@@H](OC)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010084 CID_91973815 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid soyasaponin ba|soyasaponin v|Soyasaponin V CID_91973815 ZINC000255275589 MolPort-039-141-340 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 WFRQIKSNAYYUJZ-BKQVBUAGSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010085 CID_523230 2,2-Dimethylhexanal 2,2-dimethyl-hexanal CID_523230 ZINC000032157370 SCHEMBL1410619 MolPort-022-365-531 CCCCC(C=O)(C)C CCCCCC=O))C)C InChI=1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3 PGEITMLMCONAGQ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID010086 CID_5365055 3,5,5-Trimethyl-2-hexene 3,5,5,trimethyl-2-hexene CID_5365055 SCHEMBL790349 C/C=C(/CC(C)(C)C)\C C/C=C/CCC)C)C)))\C InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6H,7H2,1-5H3/b8-6+ MXAFMRHRWMAVRM-SOFGYWHQSA-N C/C=C(/C)C IMPPAT3_PHYID010087 CID_641256 2,4-Hexadien-1-OL 2,4-hexadien-1-ol CID_641256 CHEMBL3187813 CHEBI:142625 ZINC000002041062 11CF2E3HNG SCHEMBL734653 MolPort-001-758-111 C/C=C/C=C/CO C/C=C/C=C/CO InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ MEIRRNXMZYDVDW-MQQKCMAXSA-N C/C=C/C=C/C;CO IMPPAT3_PHYID010088 CID_3083637 Soyasapogenol C soyasapogenol c|Soyasapogenol C CID_3083637 CHEBI:81076 ZINC000033833767 35SAU9R0QU SCHEMBL1050504 MolPort-046-790-431 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C=C1)(C)C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC=C6))C)C))))C)))))))))C)))))C InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 VNGUCOGHCJHFID-FLZFTVBESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2CCC3C(=CCC4C5CCCCC5CCC34)C2CC1 CO;CC=C(C)C;CC=CC IMPPAT3_PHYID010089 CID_5282073 7,4'-Dihydroxyflavone 7,4'-dihydroxyflavone|74-dihydroxyflavone|Flavone, 4',7-dihydroxy|7,4'-dihydroxyflavone|7,4' -dihydroxyflavone CID_5282073 CHEMBL294878 CHEBI:29503 ZINC000000057658 53ZZF57X0U SCHEMBL157723 MolPort-003-665-797 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O Occcccc6))ccc=O)cco6)cccc6))O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H LCAWNFIFMLXZPQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID010090 CID_6850754 Kaltostat algin|alginate|alginic-acid CID_6850754 SCHEMBL10118904 COC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)OC COCOCC=O)O))CCC6O))O))OCOCC=O)O))CCC6O))O))OC InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22) GKFPPCXIBHQRQT-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 COC(C)OC;CC(=O)O;CO;COC IMPPAT3_PHYID010091 CID_273 Cadaverine cadaverine CID_273 CHEMBL119296 CHEBI:18127 ZINC000001529253 L90BEN6OLL SCHEMBL21367 MolPort-002-317-350 NCCCCCN NCCCCCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N CN IMPPAT3_PHYID010092 CID_5365672 ethyl (9E,12E)-octadeca-9,12-dienoate ethyl (z,z)-9,12-octadecadienoate|9,12-octadecadienoic acid, ethyl ester|9- 12-octadecenoic acid methyl ether|9,12-octadecadienoic acid ethyl ester 2175 CID_5365672 ZINC000004215860 SCHEMBL2019416 CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+ FMMOOAYVCKXGMF-MVKOLZDDSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID010093 CID_162807 Glyceollin glyceollin|glyceollin i CID_162807 CHEMBL1774987 CHEBI:16470 6461TV6UCH SCHEMBL364885 Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C Occcccc6)O[C@@H][C@@]5O)COcc6cccc6C=CCO6)C)C InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 YIFYYPKWOQSCRI-AZUAARDMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21 C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21 C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1 cO;cOC;CO;cC=CC IMPPAT3_PHYID010094 CID_880 Methylglyoxal methylglyoxal CID_880 CHEMBL170721 CHEBI:17158 ZINC000001532681 722KLD7415 SCHEMBL47032 MolPort-001-769-006 O=CC(=O)C O=CC=O)C InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 AIJULSRZWUXGPQ-UHFFFAOYSA-N CC(=O)C=O IMPPAT3_PHYID010095 CID_23668194 Sodium cholate sodium cholate CID_23668194 CHEMBL1421383 CHEBI:26711 NU3Y4CCH8Z SCHEMBL27389 MolPort-002-507-158 O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C.[Na+] O[C@@H]CC[C@][C@@H]C6)C[C@H][C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)[O-]))))C))))))C))))))O))))C.[Na+] InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 NRHMKIHPTBHXPF-TUJRSCDTSA-M C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;CC(=O)[O-];[Na+] IMPPAT3_PHYID010096 CID_13632905 soyasapogenol B 3-O-beta-glucuronide soyasapogenol b monoglucuronide CID_13632905 CHEBI:62439 ZINC000067913048 OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 NARQRJFIZNOSJV-JIHAXZPOSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010097 CID_5321411 (2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]oxane-2-carboxylic acid soyasaponin CID_5321411 OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC(C)(CO)C4C(C3)(C)C3CC=C5C(C3(CC4)C)(C)CCC3(C5CC(C)(C)CC3O)C)O[C@@H](C([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O OC[C@H]O[C@@H]O[C@H][C@H]OCCCC)CO))CCC6)C)CCC=CCC6CC%10))C))C)CCCC6CCC)C)CC6O))))))C)))))))))))))))O[C@@H]C[C@@H]6O))O))C=O)O)))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H]C[C@H]6O)))O InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,23?,25?,26+,27+,28+,29?,30?,31?,32-,33-,34?,35-,36-,37+,38+,40-,41+,42-,44?,45?,46?,47?,48?/m0/s1 FJMLHLQYXMZWTC-DTYDNVFUSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID010098 CID_129703313 Stigmasta-4,6-dienone stigmasta-4,6-dienone CID_129703313 CC([C@H](C(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CCCC[C@]12C)C)C CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=CC=CCCC[C@]%106C))))))))))))))))))C)))))C InChI=1S/C29H46O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h9,11,13,19-20,23-27H,7-8,10,12,14-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1 MUFKOCMAIZDGRR-GPJXBBLFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2C3CCCC3CCC2C2CCCC=C12 CC(C)=O;CC=C(C)C=CC IMPPAT3_PHYID010099 CID_5317750 Glycitein glycitein CID_5317750 CHEMBL513024 CHEBI:34778 ZINC000005999205 92M5F28TVF SCHEMBL19720 MolPort-003-889-283 COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O COcccccc6O)))occc6=O))cccccc6))O InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 DXYUAIFZCFRPTH-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID010100 CID_5283565 N-Stearoylsphingosine ceramide|ceramide|ceramide|ceramide CID_5283565 CHEBI:72961 ZINC000016051949 SCHEMBL760704 MolPort-003-845-719 CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO CCCCCCCCCCCCCCCCCC=O)N[C@H][C@@H]/C=C/CCCCCCCCCCCCC)))))))))))))))O))CO InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1 VODZWWMEJITOND-NXCSZAMKSA-N CO;CC(=O)NC;C/C=C/C IMPPAT3_PHYID010101 CID_23724657 6''-O-Malonylglycitin 6''-o-malonylglycitin CID_23724657 CHEBI:80374 ZINC000030730350 7625LXB9M8 COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)O COcccccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))occc6=O))cccccc6))O InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 OWMHCYFEIJPHFB-GOZZSVHWSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 cOC;cO;cO[C@@H](C)OC;COC(C)=O;CC(=O)O;CO;coc;c=O IMPPAT3_PHYID010102 CID_5280474 Undecaprenol ficaprenol CID_5280474 CHEBI:16591 ZINC000008217488 SCHEMBL788109 OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C OC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ TXKJNHBRVLCYFX-RDQGWRCRSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID010103 CID_5281832 Arborinine arborinine|2,3-dimethoxy-1-hydroxy-10-methylacridone(arborinine)|2,3-dimethoxy-1-hydroxy-10-methylacridone(arborinine) CID_5281832 CHEMBL349609 CHEBI:2804 ZINC000005783606 16XG8UE639 SCHEMBL1663913 MolPort-005-981-218 COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)cccc1 COcccccc6OC)))O))c=O)ccn6C))cccc6 InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3 ATBZZQPALSPNMF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;c=O;cn(C)c IMPPAT3_PHYID010104 CID_147297 2,6-Dimethoxy-3-methyl-9H-carbazole glycozolidine|Glycozolidine CID_147297 CHEMBL463555 SCHEMBL15203441 COc1ccc2c(c1)c1cc(C)c(cc1[nH]2)OC COcccccc6)cccC)ccc6[nH]9)))OC InChI=1S/C15H15NO2/c1-9-6-11-12-7-10(17-2)4-5-13(12)16-14(11)8-15(9)18-3/h4-8,16H,1-3H3 MKQKWPIESXSKSS-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c IMPPAT3_PHYID010105 CID_6325047 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one de-n-methylacronycine|de-n-methyl-acronycine|de-N-methylacronycine|des-n-methylacronycine CID_6325047 CHEMBL454827 ZINC000013307709 COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)cccc1 COcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cccc6 InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21) NEYQKEUFRBPEJP-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cOC;cC=CC;c=O;c[nH]c IMPPAT3_PHYID010106 CID_13996081 Glycomaurrol glycomaurrol|Glycomaurrol CID_13996081 CC(=CCc1c(O)ccc2c1c1cc(C)ccc1[nH]2)C CC=CCccO)cccc6cccC)ccc6[nH]9)))))))))))))))C InChI=1S/C18H19NO/c1-11(2)4-6-13-17(20)9-8-16-18(13)14-10-12(3)5-7-15(14)19-16/h4-5,7-10,19-20H,6H2,1-3H3 SHNRPNUTQQJVJO-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 CC=C(C)C;c[nH]c;cO IMPPAT3_PHYID010107 CID_6483032 2-methoxy-9H-carbazole-3-carbaldehyde glycosinine|Glycosinine CID_6483032 CHEMBL1088189 ZINC000014445235 O=Cc1cc2c(cc1OC)[nH]c1c2cccc1 O=Ccccccc6OC))))[nH]cc5cccc6 InChI=1S/C14H11NO2/c1-17-14-7-13-11(6-9(14)8-16)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 SIUSRUNIJUFYPR-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cOC;c[nH]c IMPPAT3_PHYID010108 CID_11148528 5-methoxy-3-methyl-9H-carbazole glycozolicine|Glycozolicine CID_11148528 ZINC000014489326 COc1cccc2c1c1cc(C)ccc1[nH]2 COcccccc6cccC)ccc6[nH]9 InChI=1S/C14H13NO/c1-9-6-7-11-10(8-9)14-12(15-11)4-3-5-13(14)16-2/h3-8,15H,1-2H3 BDXQUUJCBXWOJO-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c IMPPAT3_PHYID010109 CID_63123 Arborine arborine|glycosine|2-benzyl-methyl-quinazon-4-one(arborine/glycosine)|2-benzyl-methyl-quinazon-4-one(arborine/glycosine)|arborine|Glycosine CID_63123 CHEMBL448122 CHEBI:2803 ZINC000000900143 D5JUH3HNWF SCHEMBL1150473 MolPort-035-688-120 O=c1nc(Cc2ccccc2)n(c2c1cccc2)C O=cncCcccccc6)))))))ncc6cccc6))))))C InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 XVPZRKIQCKKYNE-UHFFFAOYSA-N CC1CC(CC2CCCCC2)CC2CCCCC12 OC1NC(CC2CCCCC2)NC2CCCCC12 O=c1nc(Cc2ccccc2)[nH]c2ccccc12 c=O;cnc;cn(C)c IMPPAT3_PHYID010110 CID_5281842 Furofoline I furacridone|furofoline i|Furacridone|Furofoline I CID_5281842 CHEBI:5197 Oc1cc2occc2c2c1c(=O)c1ccccc1n2C Occcoccc5cc9c=O)cccccc6n%10C InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3 ZFFUGPKCSIVPEI-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c1ccc1occc12 cO;cn(C)c;c=O;coc IMPPAT3_PHYID010111 CID_5462453 Glycobismine A glycobismine a|Glycobismine A CID_5462453 CHEBI:5462 CC(=CCc1c(O)c(C2CC(C)(C)Oc3c2c2[nH]c4ccccc4c(=O)c2c(c3)O)c(c2c1n(C)c1c(c2=O)cccc1)O)C CC=CCccO)cCCCC)C)Occ6c[nH]cccccc6c=O)c%10cc%14)O))))))))))))))))))ccc6nC)ccc6=O))cccc6)))))))))O)))))))C InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41) MFWOOIANDMHWSJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC(C3CCCC4CCC5C(C)C6CCCCC6CC5C43)CC21 OC1C2CCCCC2NC2CCC(C3CCOC4CCC5C(O)C6CCCCC6NC5C43)CC21 O=c1c2ccccc2[nH]c2ccc(C3CCOc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12 cn(C)c;CC=C(C)C;cO;c=O;cOC;c[nH]c IMPPAT3_PHYID010112 CID_11724762 glycocitrine I glycocitrine i|Glycocitrine I CID_11724762 CHEMBL508186 ZINC000014819125 COc1cc(O)c2c(c1CC=C(C)C)n(C)c1c(c2=O)cccc1O COcccO)ccc6CC=CC)C)))))nC)ccc6=O))cccc6O InChI=1S/C20H21NO4/c1-11(2)8-9-12-16(25-4)10-15(23)17-19(12)21(3)18-13(20(17)24)6-5-7-14(18)22/h5-8,10,22-23H,9H2,1-4H3 ICOVYJLPIYGGGL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;CC=C(C)C;cn(C)c;c=O IMPPAT3_PHYID010113 CID_11781835 1,3-Dihydroxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one glycocitrine ii|Glycocitrine II CID_11781835 CHEMBL451704 CC(=CCc1c(O)cc(c2c1n(C)c1ccccc1c2=O)O)C CC=CCccO)cccc6nC)cccccc6c%10=O)))))))))))O)))))))C InChI=1S/C19H19NO3/c1-11(2)8-9-13-15(21)10-16(22)17-18(13)20(3)14-7-5-4-6-12(14)19(17)23/h4-8,10,21-22H,9H2,1-3H3 ZVEGIYHOVGYFQS-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 CC=C(C)C;cO;cn(C)c;c=O IMPPAT3_PHYID010114 CID_5480208 Glyfoline glyfoline|Glyfoline CID_5480208 CHEMBL88259 SCHEMBL9348448 COc1c(OC)c(O)c2c(c1OC)n(C)c1c(c2=O)ccc(c1OC)O COccOC))cO)ccc6OC)))nC)ccc6=O))cccc6OC)))O InChI=1S/C18H19NO7/c1-19-11-8(6-7-9(20)15(11)23-2)13(21)10-12(19)16(24-3)18(26-5)17(25-4)14(10)22/h6-7,20,22H,1-5H3 IHSANOPPEBGTGL-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cOC;cO;cn(C)c;c=O IMPPAT3_PHYID010115 CID_9798626 Pyranofoline pyranofoline|Pyranofoline CID_9798626 CHEMBL1668600 ZINC000014684030 COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O COccOCC)C)C=Cc6ccc%10nC)ccc6=O))cccc6O))))))))))O InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3 CTPJHHASTKGQAW-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2NC2CC3OCCCC3CC21 O=c1c2ccccc2[nH]c2cc3c(cc12)C=CCO3 cOC;cC=CC;cn(C)c;c=O;cO IMPPAT3_PHYID010116 CID_442907 Glycophymoline glycophymoline|Glycophymoline CID_442907 CHEBI:5480 COc1nc(Cc2ccccc2)nc2c1cccc2 COcncCcccccc6)))))))ncc6cccc6 InChI=1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 IYFCZALHGYMIIU-UHFFFAOYSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(CC2NCC3CCCCC3N2)CC1 c1ccc(Cc2ncc3ccccc3n2)cc1 cOC;cnc IMPPAT3_PHYID010117 CID_155059 Glycosolone glycosolone|Glycosolone CID_155059 ZINC000005158927 MolPort-039-142-007 COc1c(CC=C(C)C)c(=O)n(c2c1cccc2O)C COccCC=CC)C))))c=O)ncc6cccc6O)))))))C InChI=1S/C16H19NO3/c1-10(2)8-9-12-15(20-4)11-6-5-7-13(18)14(11)17(3)16(12)19/h5-8,18H,9H2,1-4H3 KBMGLVFFJUCSBR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cOC;CC=C(C)C;c=O;cn(C)c;cO IMPPAT3_PHYID010118 CID_11041703 6-methyl-9H-carbazol-3-ol glycozolinine|glycozolinol|Glycozolinine|Glycozolinol|glycozolinol(glycozolinine) CID_11041703 CHEMBL2260670 ZINC000014489321 MolPort-035-705-635 Cc1ccc2c(c1)c1cc(O)ccc1[nH]2 Ccccccc6)cccO)ccc6[nH]9 InChI=1S/C13H11NO/c1-8-2-4-12-10(6-8)11-7-9(15)3-5-13(11)14-12/h2-7,14-15H,1H3 HGWWJXCROVKODY-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cO;c[nH]c IMPPAT3_PHYID010119 CID_135426527 Glycophymine Glycophymine|glycophymine|glycosminine|2-benzyl-quinazol-4-one(glycosminine)|2-benzyl-quinazol-4-one(glycosminine)|Glycophymine|Glycosminine CID_135426527 3G8W2A6VAA Molport-000-489-532|Molport-002-006-549 O=c1[nH]c(Cc2ccccc2)nc2c1cccc2 O=c[nH]cCcccccc6)))))))ncc6cccc6 InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18) ZDUVLDCZFKNYHH-UHFFFAOYSA-N CC1CC(CC2CCCCC2)CC2CCCCC12 OC1NC(CC2CCCCC2)NC2CCCCC12 O=c1[nH]c(Cc2ccccc2)nc2ccccc12 c=O;c[nH]c;cnc IMPPAT3_PHYID010120 CID_18992 4(1H)-Quinazolinone, 1-methyl- glycorine|1-methyl-quinazol-4-one(glycorine)|1-methyl-quinazol-4-one(glycorine)|Glycorine CID_18992 ZINC000001609750 GHK8W83JM1 SCHEMBL1304538 MolPort-035-688-091 Cn1cnc(=O)c2c1cccc2 Cncnc=O)cc6cccc6 InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3 QAXCWBIVFCEYGG-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCNC2CCCCC12 O=c1nc[nH]c2ccccc12 cn(C)c;cnc;c=O IMPPAT3_PHYID010121 CID_185895 7-Methoxy-6-methyl-9H-carbazol-3-ol glycozolidol|2-methoxy-3-methyl-6-hydroxycarbazole(glycozolidol)|2-methoxy-3-methyl-6-hydroxycarbazole(glycozolidol)|Glycozolidol CID_185895 SCHEMBL17817411 COc1cc2[nH]c3c(c2cc1C)cc(cc3)O COccc[nH]ccc5cc9C))))cccc6))O InChI=1S/C14H13NO2/c1-8-5-10-11-6-9(16)3-4-12(11)15-13(10)7-14(8)17-2/h3-7,15-16H,1-2H3 VSFAXCAPDWNRJI-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cO;cOC;c[nH]c IMPPAT3_PHYID010122 CID_75069 Vinyl laurate ethenyl dodecanoate CID_75069 ZINC000001665027 CP59R9UN62 SCHEMBL18055 CCCCCCCCCCCC(=O)OC=C CCCCCCCCCCCC=O)OC=C InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3 GLVVKKSPKXTQRB-UHFFFAOYSA-N C=COC(C)=O IMPPAT3_PHYID010123 CID_12305183 Aborenone arborinone|arborinone CID_12305183 ZINC000033832762 CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C CC[C@@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))C InChI=1S/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-24H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,27+,28-,29-,30+/m0/s1 AVHGSHJBWASVAK-TUGTUXFRSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C3=CCC4C5CCCC5CCC4C3CCC2C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID010124 CID_3036108 (2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one quinolone|quinolones CID_3036108 Fc1ccc(cc1)CCCN[C@@H]([C@@H](c1ccc(c(c1)O)O)O)C(=O)N1CCCC1 Fcccccc6))CCCN[C@@H][C@@H]cccccc6)O))O)))))O))C=O)NCCCC5 InChI=1S/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1 WMLMGUZNOSTCJX-LEWJYISDSA-N CC(C1CCCC1)C(CCCCC1CCCCC1)CC1CCCCC1 OC(C(CC1CCCCC1)NCCCC1CCCCC1)N1CCCC1 O=C(C(Cc1ccccc1)NCCCc1ccccc1)N1CCCC1 cF;CNC;cO;CO;CN(C(C)=O)C IMPPAT3_PHYID010125 CID_12305177 Arborinol arborinol|arborinol CID_12305177 ZINC000006036022 CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C CC[C@@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25+,27+,28-,29-,30+/m0/s1 VWYANPOOORUCFJ-CFHAFXOMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010126 CID_12305182 Isoarborinol 3beta-9(11)-fernen-3-ol|arborinol b|isoarborinol|Isoarborinol CID_12305182 CHEBI:80835 ZINC000033831962 CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC[C@@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 VWYANPOOORUCFJ-MBVQSDBHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010127 CID_66842489 Furo[2,3-h]quinoline furoquinoline CID_66842489 SCHEMBL917729 c1cnc2c(c1)ccc1c2cco1 ccnccc6)cccc6cco5 InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H NBIQERZFHYWUCH-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC12 C1CNC2C(C1)CCC1OCCC12 c1cnc2c(c1)ccc1occc12 cnc;coc IMPPAT3_PHYID010128 CID_10227 Kokusaginine kokusaginine|Kokusaginine CID_10227 CHEMBL278779 CHEBI:6142 ZINC000000900216 JG1753DK5H COc1cc2c(cc1OC)nc1c(c2OC)cco1 COcccccc6OC))))nccc6OC)))cco5 InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3 JBRXRVFXQIKPEA-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cOC;cnc;coc IMPPAT3_PHYID010129 CID_419816 1-Methyl-9(10H)-acridinone methylacridone CID_419816 SCHEMBL11032998 Cc1cccc2c1c(=O)c1c([nH]2)cccc1 Ccccccc6c=O)cc[nH]6)cccc6 InChI=1S/C14H11NO/c1-9-5-4-8-12-13(9)14(16)10-6-2-3-7-11(10)15-12/h2-8H,1H3,(H,15,16) CVLMVMQNJODBLJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 c=O;c[nH]c IMPPAT3_PHYID010130 CID_11788 Glycosmicine glycosmicine|4-methyl-2,4-dioxo-quinazolin(glycosmicine)|4-methyl-2,4-dioxo-quinazolin(glycosmicine)|Glycosmicine CID_11788 ZINC000000175955 SCHEMBL5033267 MolPort-006-345-284 O=c1[nH]c(=O)n(c2c1cccc2)C O=c[nH]c=O)ncc6cccc6))))))C InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13) RWFOOMQYIRITHL-UHFFFAOYSA-N CC1CC(C)C2CCCCC2C1 OC1NC(O)C2CCCCC2N1 O=c1[nH]c(=O)c2ccccc2[nH]1 c=O;c[nH]c;cn(C)c IMPPAT3_PHYID010131 CID_182690 2,6-dimethoxy-9H-carbazole-3-carbaldehyde glycozolidal CID_182690 CHEMBL2036045 COc1ccc2c(c1)c1cc(C=O)c(cc1[nH]2)OC COcccccc6)cccC=O))ccc6[nH]9)))OC InChI=1S/C15H13NO3/c1-18-10-3-4-13-12(6-10)11-5-9(8-17)15(19-2)7-14(11)16-13/h3-8,16H,1-2H3 WCKFRKXQABCDRE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;cC=O;c[nH]c IMPPAT3_PHYID010132 CID_5479541 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-hydroxy-3,3-dimethyl- de-N-methyl-noracronycine|de-n-methyl-noracronycine|de-N-methylnoracro-nycine CID_5479541 CHEMBL454569 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)cccc1 OcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cccc6 InChI=1S/C18H15NO3/c1-18(2)8-7-11-14(22-18)9-13(20)15-16(11)19-12-6-4-3-5-10(12)17(15)21/h3-9,20H,1-2H3,(H,19,21) RPWNPBFZWFWZNJ-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2NC2C3CCCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;c[nH]c IMPPAT3_PHYID010133 CID_10114 Enoxolone glycyrrhetic acid|glycyrrhetinic acid CID_10114 CHEMBL230006 CHEBI:30853 ZINC000019203131 P540XA09DR SCHEMBL18540 MolPort-002-507-130 O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O O=CC=C[C@@H]C[C@]C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))))C=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID010134 CID_90479675 Glabrolide glabrolide CID_90479675 ZINC000223793563 0WEA004YF1 MolPort-046-156-417 O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O O=CC=C[C@@H]C[C@]C)C[C@H][C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))OC5=O InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 SSHDNSCEQSPWIM-FVTWEACWSA-N CC1CC2CC1CC1C2CCC2C1CC(C)C1C3CCCCC3CCC21 OC1CC2C3CC4CC(OC4O)C3CCC2C2CCC3CCCCC3C12 O=C1OC2CC1CC1C3=CC(=O)C4C5CCCCC5CCC4C3CCC21 CC(=O)C=C(C)C;COC(=O)C;CO IMPPAT3_PHYID010135 CID_15559941 Isoglabrolide isoglabrolide|Isoglabrolide|glabrolide, iso CID_15559941 O=C1C=C2C(C3(C1C1(C)CCC(C(C1CC3)(C)C)O)C)(C)CCC1(C32OC(=O)C(C3)(C)CC1)C O=CC=CCCC6CC)CCCCC6CC%10)))C)C))O))))))C))C)CCCC6OC=O)CC5)C)CC7))))))C InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3 NCFVZZZXSIOSQB-UHFFFAOYSA-N CC1CC23CC1CCC2CCC1C2CCC4CCCCC4C2C(C)CC13 OC1CC2C(CCC3CCC4CC32OC4O)C2CCC3CCCCC3C12 O=C1OC23CC1CCC2CCC1C3=CC(=O)C2C3CCCCC3CCC12 CC(=O)C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID010136 CID_5282361 4-Hydroxychalcone 4-hydroxy chalcone|4-hydroxychalcone|4-hydroxychalcone|chalcone, 4-hydroxy CID_5282361 CHEMBL7747 CHEBI:34423 ZINC000004090723 JO97Q47VBU SCHEMBL1375837 MolPort-000-243-047 Oc1ccc(cc1)/C=C/C(=O)c1ccccc1 Occcccc6))/C=C/C=O)cccccc6 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ PWWCDTYUYPOAIU-DHZHZOJOSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID010137 CID_268208 7-Acetoxy-2-methylisoflavone 7-acetoxy-2-methyl-isoflavone|7-acetoxy-2-methylisoflavone|7-acetoxy-2-methylisoflavone|flavone, iso, 7-acetoxy-2-methyl CID_268208 CHEMBL243089 CHEBI:174783 ZINC000000189892 SCHEMBL4683758 MolPort-002-215-532 CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C CC=O)Occcccc6)occc6=O))cccccc6)))))))C InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3 DPIAJERHFDBLPT-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC(C)=O;coc;c=O IMPPAT3_PHYID010138 CID_5380976 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one 7-hydroxy-2-methylisoflavone|7-hydroxy-2-methylisoflavone|flavone,iso, 7-hydroxy-2-methyl CID_5380976 CHEMBL489340 CHEBI:174321 ZINC000001003581 SCHEMBL5266910 MolPort-000-451-276 Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C Occcccc6)occc6=O))cccccc6)))))))C InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 BBCDTCKKROIGAB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;c=O;coc IMPPAT3_PHYID010139 CID_354368 7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one 7-methoxy-2-methylisoflavone|7-methoxy-2-methylisoflavone|flavone, iso, 7-methoxy-2-methyl CID_354368 CHEMBL1322285 CHEBI:172507 ZINC000000520945 SCHEMBL3204569 MolPort-000-218-676 COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C COcccccc6)occc6=O))cccccc6)))))))C InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3 XRGWZIGGCNSFRY-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 coc;cOC;c=O IMPPAT3_PHYID010140 CID_101280183 Deoxoglabrolide 11-deoxo-glabrolide|deoxoglabrolide|deoxoglabrolide|Deoxoglabrolide CID_101280183 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]2(C)C[C@H]1OC2=O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)C[C@H]6OC5=O))))))))C)))))))))C)))))C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1 HHQJBWYXBWOFJY-UZUOTXETSA-N CC1CC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 OC1OC2CC1CC1C2CCC2C3CCC4CCCCC4C3CCC12 O=C1OC2CC1CC1C3=CCC4C5CCCCC5CCC4C3CCC21 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID010141 CID_124049 Glabranin glabranin|glabranine|Glabranine CID_124049 CHEMBL253998 CHEBI:5368 ZINC000000113294 SCHEMBL320136 MolPort-002-510-365 CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))))))))))O)))))))C InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 DAWSYIQAGQMLFS-SFHVURJKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID010142 CID_480774 Glabrene glabrene|Glabrene CID_480774 CHEMBL462722 CHEBI:175112 ZINC000005963549 C6Y321Q75O SCHEMBL12866254 MolPort-019-999-220 Oc1ccc2c(c1)OCC(=C2)c1ccc(c2c1OC(C)(C)C=C2)O Occcccc6)OCC=C6)cccccc6OCC)C)C=C6))))))O InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 NGGYSPUAKQMTNP-UHFFFAOYSA-N C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 C1CCC2OCC(C3CCCC4CCCOC43)CC2C1 C1=Cc2cccc(C3=Cc4ccccc4OC3)c2OC1 cO;cOC;cC=C(c)C;cC=CC IMPPAT3_PHYID010143 CID_124052 Glabridin glabridin|Glabridin CID_124052 CHEMBL480477 CHEBI:5369 ZINC000004098719 HOC5567T41 SCHEMBL114869 MolPort-005-934-878 Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C Occcccc6)O))[C@@H]COccC6)cccc6C=CCO6)C)C InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 LBQIJVLKGVZRIW-ZDUSSCGKSA-N C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 cO;cOC;cC=CC IMPPAT3_PHYID010144 CID_480787 Glycyrin glycyrin|Glycyrin CID_480787 CHEMBL132535 CHEBI:69086 ZINC000005854529 994BQ9M3AV SCHEMBL5327472 MolPort-019-937-117 COc1c(CC=C(C)C)c(OC)cc2c1cc(c(=O)o2)c1ccc(cc1O)O COccCC=CC)C))))cOC))ccc6ccc=O)o6))cccccc6O)))O InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3 FWWGXZYUURXJLK-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCCC1 OC1OC2CCCCC2CC1C1CCCCC1 O=c1oc2ccccc2cc1-c1ccccc1 cOC;CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID010145 CID_5320083 Glycyrol glycyrol|Glycyrol CID_5320083 CHEMBL132695 CHEBI:80832 ZINC000013130921 SCHEMBL758197 MolPort-039-339-022 COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O COccCC=CC)C))))cO)ccc6coccc5c=O)o9)))cccc6)O InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 LWESBHWAOZORCQ-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010146 CID_12310283 30-Hydroxy-11-oxo-beta-amyrin glycyrrhetol|Glycyrrhetol CID_12310283 CHEMBL4561483 CHEBI:71576 ZINC000096086574 SCHEMBL4739782 OC[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OC[C@@]C)CC[C@][C@@H]C6)C=CC=O)[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 JCGXIYQLRYPHDG-DQOTWGJISA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID010147 CID_5317777 Glyzaglabrin glyzaglabrin|Glyzaglabrin CID_5317777 CHEBI:174835 ZINC000013546348 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1O)OCO2 Occcccc6)occc6=O))cccccc6O))OCO5 InChI=1S/C16H10O6/c17-8-1-2-10-13(5-8)20-6-11(14(10)18)9-3-4-12-16(15(9)19)22-7-21-12/h1-6,17,19H,7H2 GRMSSCUVELGNHC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID010148 CID_44257206 Glyzarin glyzarin|Glyzarin CID_44257206 CHEBI:174784 ZINC000015262111 IBR4B1Q1E5 Cc1oc2c(C(=O)C)c(O)ccc2c(=O)c1c1ccccc1 CcoccC=O)C))cO)ccc6c=O)c%10cccccc6 InChI=1S/C18H14O4/c1-10(19)15-14(20)9-8-13-17(21)16(11(2)22-18(13)15)12-6-4-3-5-7-12/h3-9,20H,1-2H3 KTCOGEGNUCOCON-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 coc;cC(C)=O;cO;c=O IMPPAT3_PHYID010149 CID_442774 Hispaglabridin A hispaglabridin a CID_442774 CHEMBL464581 CHEBI:5730 DQ76ZS34U8 CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C CC=CCccO)cccc6O))[C@@H]COccC6)cccc6C=CCO6)C)C))))))))))))))))))))C InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 HZHXMXSXYQCAIG-KRWDZBQOSA-N C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 CC=C(C)C;cO;cOC;cC=CC IMPPAT3_PHYID010150 CID_15228661 Hispaglabridin B hispaglabridin b CID_15228661 CHEMBL464582 3386OSM882 Oc1c(ccc2c1C=CC(O2)(C)C)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C Occcccc6C=CCO6)C)C))))))))[C@@H]COccC6)cccc6C=CCO6)C)C InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1 CJUFYKORDZSOLF-INIZCTEOSA-N C1CCC2CC(C3CCC4C(CCC5CCCCC54)C3)CCC2C1 C1COC2CCC(C3COC4C(CCC5OCCCC54)C3)CC2C1 C1=Cc2cc(C3COc4c(ccc5c4C=CCO5)C3)ccc2OC1 cO;cC=CC;cOC IMPPAT3_PHYID010151 CID_5481964 Licoflavonol licoflavonol|Licoflavonol CID_5481964 CHEMBL600185 CHEBI:175548 ZINC000014762755 9E3F3Z8Y1E SCHEMBL8050093 MolPort-044-726-726 CC(=CCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)C CC=CCccO)cccc6O))c=O)cco6)cccccc6))O))))))O))))))))))C InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 TVMHBSODLWMMMV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID010152 CID_5281789 Licoisoflavone A licoisoflavone|licoisoflavone a|phaseoluteone|Licoisoflavone|Licoisoflavone A|Phaseoluteone|licoisoflavone a CID_5281789 CHEMBL4061300 CHEBI:28620 ZINC000005158963 6O34S2M9VL SCHEMBL5614024 MolPort-042-624-483 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))))))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 KCUZCRLRQVRBBV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010153 CID_5481234 Licoisoflavone B licoisoflavone b|Licoisoflavone B|licoisoflavone b|lico isoflavone b CID_5481234 CHEMBL463741 ZINC000005762063 LR156FQ2XS MolPort-046-158-408 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)C OcccO)ccc6)occc6=O))cccccc6O))C=CCO6)C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3 KIZPADOTOCPASX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010154 CID_5319013 Licoricone licoricone|Licoricone CID_5319013 CHEMBL4067137 CHEBI:69094 ZINC000014762987 T8X3270QWW MolPort-046-153-727 COc1c(CC=C(C)C)c(OC)cc(c1c1coc2c(c1=O)ccc(c2)O)O COccCC=CC)C))))cOC))ccc6ccoccc6=O))cccc6)O))))))))))O InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 GGWMNTNDTRKETA-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID010155 CID_162412 Phaseollinisoflavan phaseollinisoflavan CID_162412 CHEMBL465812 CHEBI:109 3A9F71823M Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C Occcccc6)OC[C@H]C6)cccccc6O))C=CCO6)C)C InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 UUJBHSNXZMGYBT-ZDUSSCGKSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1COC2CCC(C3COC4CCCCC4C3)CC2C1 C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1 cO;cOC;cC=CC IMPPAT3_PHYID010156 CID_101280182 (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 24-hydroxyliquiritic|24-hydroxyliquiritic|Glycyrrhetic acid, 24-hydroxy|24-hydroxyglycyrrhetic acid|24-hydroxyglycyrrhetic-acid-methyl-ester|24-hydroxyglycyrrhetic acid|24 - hydroxy glycyrrhetic acid CID_101280182 ZINC000033831738 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@@]CC6))C)C=O)O)))))C)))))))))C)))))C InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m0/s1 GSEPOEIKWTXTHS-WTMNEXLISA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;CC(=O)C=C(C)C;CC(=O)O IMPPAT3_PHYID010157 CID_15228663 3'-Methoxyglabradin 3'-methoxyglabridin|3-methoxyglabridin|3'-methoxyglabridin|Glabridin, 3'-methoxy CID_15228663 CHEMBL463948 ZINC000033832510 39OP7EL0PK COc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C COccO)cccc6O))[C@@H]COccC6)cccc6C=CCO6)C)C InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3/t13-/m0/s1 SBQBKTSYEKPBJF-ZDUSSCGKSA-N C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 cOC;cO;cC=CC IMPPAT3_PHYID010158 CID_480854 3-Hydroxyglabrol 3-hydroxyglabrol|3-hydroxyglabrol|Glabrol, 3-hydroxy|glabrol,3-hydroxy CID_480854 CHEMBL463947 FTR3GY7U1I CC(=CCc1cc(ccc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)ccc(c2CC=C(C)C)O)C CC=CCcccccc6O))))[C@H]OccC=O)[C@@H]6O)))cccc6CC=CC)C)))))O)))))))))))))C InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1 LAQLCZKPJGMFRM-BJKOFHAPSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C;CO IMPPAT3_PHYID010159 CID_5317762 Glycyrrhisoflavanone glycyrrhisoflavanone|Glycyrrhisoflavanone CID_5317762 SCHEMBL756083 COc1cc(O)cc2c1C(=O)C(CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C COcccO)ccc6C=O)CCO6))cccO)ccc6)C=CCO6)C)C InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3 OTJMSWBNEUNNEW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 cOC;cO;cC(=O)C;cC=CC IMPPAT3_PHYID010160 CID_5317764 Glycyrrhisoflavone glycyrrhisoflavone|Glycyrrhisoflavone CID_5317764 CHEMBL491515 ZINC000014762993 SCHEMBL12866237 MolPort-006-668-604 CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C CC=CCcccccc6O))O)))ccoccc6=O))cO)ccc6)O))))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 JOQWUUJQWPZLAT-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010161 CID_5318999 Licochalcone B licochalcone b|Licochalcone B|licochalcone b CID_5318999 CHEMBL2437372 CHEBI:174733 ZINC000006483435 G7383L14F6 SCHEMBL633001 MolPort-005-945-511 COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1O)O COcc/C=C/C=O)cccccc6))O))))))))cccc6O))O InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ DRDRYGIIYOPBBZ-XBXARRHUSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID010162 CID_6475724 Licuroside licuraside|licuroside CID_6475724 OCC1OC(Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)C(C(C1O)O)OC1OCC(C1O)(O)CO OCCOCOcccccc6))/C=C/C=O)cccccc6O)))O)))))))))))))CCC6O))O))OCOCCC5O))O)CO InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+ VMMVZVPAYFZNBM-FPYGCLRLSA-N CC(CCC1CCC(CC2CCCCC2CC2CCCC2)CC1)C1CCCCC1 OC(CCC1CCC(OC2OCCCC2OC2CCCO2)CC1)C1CCCCC1 O=C(C=Cc1ccc(OC2OCCCC2OC2CCCO2)cc1)c1ccccc1 CO;cOC(C)OC;c/C=C/C(c)=O;cO;COC(C)OC IMPPAT3_PHYID010163 CHEMSPIDER_4477455 Liquiritigenin-7,4'-diglucoside Liquiritigenin-7,4'-diglucoside OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))CCC=O)ccO6)cccc6))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16?,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1 UCUBMAVPVJYHIR-FLNFHCQJSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC IMPPAT3_PHYID010164 CID_480872 1-Methoxyficifolinol 1-methoxyficifolinol CID_480872 CHEBI:69096 ZINC000005854719 COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc(c(c2)O)CC=C(C)C)cc(c1CC=C(C)C)O COcccOC[C@@H][C@H]6Occ5cccc6)O))CC=CC)C)))))))))))))ccc6CC=CC)C)))))O InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 WIEKYGJSRGBBTQ-AFMDSPMNSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO;CC=C(C)C IMPPAT3_PHYID010165 CID_73398 18alpha-Glycyrrhetinic acid 18alpha-glycyrrhetinic acid|18α-glycyrrhetinic acid|glycyrrhetinic acid, beta CID_73398 CHEMBL454067 ZINC000003977869 SCHEMBL352147 MolPort-039-062-015 O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O O=CC=C[C@H]C[C@]C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))))C=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1 MPDGHEJMBKOTSU-PMTKVOBESA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID010166 CID_5487298 Glisoflavone glisoflavone|Glisoflavone CID_5487298 CHEMBL1223641 SCHEMBL1170926 COc1cc(O)cc2c1c(=O)c(co2)c1cc(O)c(c(c1)CC=C(C)C)O COcccO)ccc6c=O)cco6))cccO)ccc6)CC=CC)C)))))O InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-16(23)20(12)24)15-10-27-18-9-14(22)8-17(26-3)19(18)21(15)25/h4,6-10,22-24H,5H2,1-3H3 PYVPKOSKOWDDSV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID010167 CID_74819335 Glucoliquiritin apioside glucoliquiritin apioside|Glucoliquiritin apioside|liquiritin,gluco, apioside CID_74819335 OCC1OC(Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C1O)(O)CO OCCOCOcccccc6))CCC=O)ccO6)cccc6))OCOCCO))CCC6O))O))O))))))))))))))))))CCC6O))O))OCOCCC5O))O)CO InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2 JUYBMOHJXUXKDN-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21 CO;cOC(C)OC;cC(=O)C;cOC;COC(C)OC IMPPAT3_PHYID010168 CID_21591148 Isoangustone A isoangustone a|Isoangustone A CID_21591148 CHEMBL3809403 CHEBI:175387 ZINC000014727602 MolPort-042-675-280 CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C CC=CCcccccc6O))O)))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 QNLGNISMYMFVHP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010169 CID_5318591 Isoliquiritin isoliquiritin|Isoliquiritin|liquiritin, iso CID_5318591 CHEMBL599763 CHEBI:80839 ZINC000033832004 2Y348H1V4W SCHEMBL676338 MolPort-001-742-630 OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)cccccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 YNWXJFQOCHMPCK-LXGDFETPSA-N CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1 OC(CCC1CCC(OC2CCCCO2)CC1)C1CCCCC1 O=C(C=Cc1ccc(OC2CCCCO2)cc1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/C(c)=O;cO IMPPAT3_PHYID010170 CID_10090416 Licoarylcoumarin licoarylcoumarin|Licoarylcoumarin CID_10090416 CHEMBL3808458 CHEBI:69100 ZINC000059778202 SCHEMBL4475780 MolPort-042-675-340 C=CC(c1c(O)cc(c2c1oc(=O)c(c2)c1ccc(cc1O)O)OC)(C)C C=CCccO)cccc6oc=O)cc6)cccccc6O)))O))))))))))OC))))))C)C InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3 LCRIQVFKVCYUAO-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCCC1 OC1OC2CCCCC2CC1C1CCCCC1 O=c1oc2ccccc2cc1-c1ccccc1 C=CC;cO;coc;c=O;cOC IMPPAT3_PHYID010171 CID_503731 Licocoumarone licocoumarone|Licocoumarone CID_503731 CHEMBL611368 CHEBI:69098 ZINC000003648307 SCHEMBL758659 MolPort-042-675-279 COc1c(CC=C(C)C)c(O)cc2c1cc(o2)c1ccc(cc1O)O COccCC=CC)C))))cO)ccc6cco5)cccccc6O)))O InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 CNPMAFLUEHEXRE-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;CC=C(C)C;cO;coc IMPPAT3_PHYID010172 CID_122851 Licopyranocoumarin licopyranocoumarin CID_122851 CHEMBL597425 CHEBI:175896 4X8VZO798F SCHEMBL2221932 OCC1(C)CCc2c(O1)cc1c(c2OC)cc(c(=O)o1)c1ccc(cc1O)O OCCC)CCccO6)cccc6OC)))ccc=O)o6))cccccc6O)))O InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3 MOBCUWLJOZHPQL-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)CCCO3 CO;cOC;c=O;coc;cO IMPPAT3_PHYID010173 CID_21591149 Licoriphenone licoriphenone|Licoriphenone CID_21591149 CHEBI:175788 ZINC000085996833 COc1c(CC(=O)c2ccc(cc2O)O)c(O)cc(c1CC=C(C)C)OC COccCC=O)cccccc6O)))O)))))))cO)ccc6CC=CC)C)))))OC InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3 LXLBPEZCZLGOGJ-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(CC1CCCCC1)C1CCCCC1 O=C(Cc1ccccc1)c1ccccc1 cOC;cC(C)=O;cO;CC=C(C)C IMPPAT3_PHYID010174 CID_11349817 Licoflavone B prenyllicoflavone a|Prenyllicoflavone A|prenyllicoflavone a(bisprenyflavone)|licoflavone a, prenyl|licoflavone b CID_11349817 CHEMBL3125437 ZINC000013485410 MolPort-042-675-382 CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(c(c1)CC=C(C)C)O)C CC=CCcccc=O)ccoc6cc%10O)))))cccccc6)CC=CC)C)))))O)))))))))))))C InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3 GLDVIKFETPAZNV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID010175 CID_5481948 Semilicoisoflavone B semilicoisoflavone b|Semilicoisoflavone B CID_5481948 CHEMBL1864439 CHEBI:69093 ZINC000013125765 T9TP371NFX SCHEMBL755145 MolPort-042-624-484 Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C OcccO)ccc6)occc6=O))cccO)ccc6)C=CCO6)C)C InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3 LWZACZCRAUQSLH-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010176 CID_197678 Shinflavanone shinflavanone|Shinflavanone CID_197678 CHEMBL590635 CHEBI:175117 SCHEMBL14100974 CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C)C CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10))))C)C)))))))))))))))C InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1 NEIURIYDQMKXIG-QHCPKHFHSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 CC=C(C)C;cO;cC(=O)C;cOC;cC=CC IMPPAT3_PHYID010177 CID_10336244 Shinpterocarpin shinpterocarpin|Shinpterocarpin CID_10336244 CHEMBL591773 QNW54SFH39 Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C Occcccc6)O[C@@H][C@H]5COcc6cccc6C=CCO6)C)C InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 QGPHRCQDTPCIQI-KXBFYZLASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21 C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21 C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1 cO;cOC;cC=CC IMPPAT3_PHYID010178 CID_12305517 11-Deoxoglycyrrhetinic acid 11-deoxoglycyrrhetic acid|11-desoxoglycyrrhetinic-acid|11-deoxoglycyrrhetic|11-deoxoglycyrrhetic|Glycyrrhetic acid, 11-deoxo CID_12305517 CHEMBL487933 CHEBI:168602 ZINC000014980278 SCHEMBL1785482 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-BTJIZOSBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID010179 CID_101280184 21alpha-Hydroxyisoglabrolide 21alpha-hydroxy isoglabrolide|21α-hydroxyisoglabrolide CID_101280184 ZINC000085508639 O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]32OC(=O)[C@](C3)(C)[C@@H](C1)O)C O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@@]6OC=O)[C@]C5)C)[C@@H]C7)O))))))C InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1 PTBIPWZVPOYGSK-NHSQHBDKSA-N CC1CC23CC1CCC2CCC1C2CCC4CCCCC4C2C(C)CC13 OC1CC2C(CCC3CCC4CC32OC4O)C2CCC3CCCCC3C12 O=C1OC23CC1CCC2CCC1C3=CC(=O)C2C3CCCCC3CCC12 CC(=O)C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID010180 CID_11833 4-Methylcoumarin 4-methyl coumarin|4-methylcoumarin|4-methylcoumarin CID_11833 CHEMBL12279 ZINC000000300858 2YZ8R79U9H SCHEMBL66891 MolPort-000-881-536 O=c1cc(C)c2c(o1)cccc2 O=cccC)cco6)cccc6 InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3 PSGQCCSGKGJLRL-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc IMPPAT3_PHYID010181 CID_785868 Methylenedioxybenzoyl ethyl PABA formetin CID_785868 CHEMBL1504889 ZINC000000282828 5U05P81M8W MolPort-001-491-627 CCOC(=O)c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2 CCOC=O)cccccc6))NC=O)cccccc6)OCO5 InChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19) MNAPLMLDXHLQRT-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCC2CCCC2C1 OC(NC1CCCCC1)C1CCC2OCOC2C1 O=C(Nc1ccccc1)c1ccc2c(c1)OCO2 cC(=O)OC;cNC(c)=O;c1cOCO1 IMPPAT3_PHYID010182 CID_5318993 Licoagrone licoagrone CID_5318993 CHEMBL2437367 CC(=CCc1cc2c(cc1O)OC(C2=O)(C(=O)c1ccc(c(c1)CC=C(C)C)O)c1cc(O)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CC=C(C)C)O)O)C CC=CCcccccc6O)))OCC5=O))C=O)cccccc6)CC=CC)C)))))O))))))cccO)ccc6/C=C\OccC\5=O))cccc6CC=CC)C)))))O)))))))))))O)))))))))))))C InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- MEJLVLSNRYLDSG-MDCVPAOJSA-N CC1C(CC2CCCCC2C2(C(C)C3CCCCC3)CC3CCCCC3C2C)CC2CCCCC21 OC1C(CC2CCCCC2C2(C(O)C3CCCCC3)OC3CCCCC3C2O)OC2CCCCC21 O=C1C(=Cc2ccccc2C2(C(=O)c3ccccc3)Oc3ccccc3C2=O)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C;cC(C)=O;c/C=C1\OccC1=O IMPPAT3_PHYID010183 CID_11378967 Liqcoumarin liqcoumarin CID_11378967 CHEBI:174104 6VBS1TD9FZ O=c1cc(C)c2c(o1)ccc(c2O)C(=O)C O=cccC)cco6)cccc6O))C=O)C InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3 UMNMVZFOKSPTJN-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO;cC(C)=O IMPPAT3_PHYID010184 CID_101280179 (1R,3S,4R,7R,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid liquoric acid|Liquoric acid CID_101280179 ZINC000085511322 O=C1C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O4 O=CC=C[C@@H]C[C@@]C)C=O)O))[C@H]C[C@]6C)[C@@H]C[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))O5 InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22+,23+,26-,27-,28+,29+,30+/m0/s1 NGWKGSCSHDHHAJ-MELPGGPQSA-N CC1CC2C3CCC4CC(CC2C2CCC5CCCCC5C12)C3C4 OC1CC2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4 O=C1C=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4 CC(=O)C=C(C)C;COC;CC(=O)O;CO IMPPAT3_PHYID010185 CID_22524410 Neoisoliquiritin neoisoliquiritin CID_22524410 ZINC000059772579 OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))O)))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19-,20-,21-/m1/s1 XQWFHGOIUZFQPJ-XETXNTDKSA-N CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID010186 CID_14504 1-Methylpyrrole-2-carboxaldehyde 1-methyl-2-formyl-pyrrole|1-methyc2-pyrrolecarboxaldehyde CID_14504 CHEMBL2229659 ZINC000000130187 M0HYH3D7SX SCHEMBL260478 MolPort-000-142-239 O=Cc1cccn1C O=Cccccn5C InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 OUKQTRFCDKSEPL-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cC=O;cn(C)c IMPPAT3_PHYID010187 CID_158471 alpha-Glycyrrhizin 18 alpha-glycyrrhizin|18-alpha-glycyrrhizin|18-alpha-glycyrrhizinic-acid|alpha-glycyrrhizin|glycyrrhizinic acid, 18-alpha CID_158471 CHEMBL4280362 ZINC000254124762 80ARS2076G O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](C)(CC1)C(=O)O)C)C)C O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35+,38-,39+,40+,41-,42-/m1/s1 LPLVUJXQOOQHMX-IOHDZAKGSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC(=O)O;CO[C@H](C)OC;CC(=O)C=C(C)C IMPPAT3_PHYID010188 CID_20560368 2-Acetyl-1-furfurylpyrrole 1-furfuryl-2-acetyl-pyrrole|pyrrole, 1-furfuryl-2-acetyl CID_20560368 EJ443MI6K2 SCHEMBL11332213 CC(=O)c1cccn1Cc1ccco1 CC=O)ccccn5Ccccco5 InChI=1S/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3 AYCBWOMKZDMMQR-UHFFFAOYSA-N C1CCC(CC2CCCC2)C1 C1COC(CN2CCCC2)C1 c1coc(Cn2cccc2)c1 cC(C)=O;coc;cn(C)c IMPPAT3_PHYID010189 CID_228583 2-Furylacetone 1-(2-furyl)-propan-2-one CID_228583 ZINC000001583724 SI59VJ54CN SCHEMBL2419208 MolPort-003-749-128 CC(=O)Cc1ccco1 CC=O)Ccccco5 InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3 IQOJTGSBENZIOL-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CC(C)=O IMPPAT3_PHYID010190 CID_23594959 Cyclohexane, 1-methoxy-4-(1-methylethyl)- 1-methoxy-4-isopropyl-cyclohexane CID_23594959 SCHEMBL254942 COC1CCC(CC1)C(C)C COCCCCCC6))CC)C InChI=1S/C10H20O/c1-8(2)9-4-6-10(11-3)7-5-9/h8-10H,4-7H2,1-3H3 VYOMKQBPPSPKOD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC IMPPAT3_PHYID010191 CID_521947 N-Acetylpyrrole 1-acetylpyrrole CID_521947 SCHEMBL150348 CC(=O)n1cccc1 CC=O)ncccc5 InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3 OMYOJDLCFAUIHN-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cn(C(C)=O)c IMPPAT3_PHYID010192 CID_70968 1-(5-Methyl-2-furanyl)-1,2-propanedione 1-(5-methyl-2-furyl)-propane-1,2-dione|1-(5-methyl-2-furyl)-propoane-1,2-dione|propane-1,2-dione, 1-(5-methyl-2-furyl) CID_70968 CHEBI:173649 1R75B93FCI SCHEMBL11539386 Cc1ccc(o1)C(=O)C(=O)C Ccccco5)C=O)C=O)C InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3 CSILYJHAPLAXTQ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(=O)C(C)=O IMPPAT3_PHYID010193 CID_31368 Methacrylonitrile 2-propenenitrile,2-methyl-|methacrylonitrile CID_31368 CHEMBL1529759 ZINC000001571157 04S4K38612 SCHEMBL14868 MolPort-003-927-505 CC(=C)C#N CC=C)C#N InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3 GYCMBHHDWRMZGG-UHFFFAOYSA-N C=C(C)C#N IMPPAT3_PHYID010194 CID_1727 4-Aminopyridine 4-pyridinamine CID_1727 CHEMBL284348 CHEBI:34385 ZINC000000599985 BH3B64OKL9 SCHEMBL53483 MolPort-000-146-022 Nc1ccncc1 Ncccncc6 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7) NUKYPUAOHBNCPY-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cN;cnc IMPPAT3_PHYID010195 CID_3651 4-(2-Aminopropyl)phenol phenol, 4-(2-aminopropyl)- CID_3651 CHEMBL1546 CHEBI:103855 FQR280JW2N SCHEMBL125440 MolPort-047-116-028 CC(Cc1ccc(cc1)O)N CCCcccccc6))O))))))N InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3 GIKNHHRFLCDOEU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;CN IMPPAT3_PHYID010196 CID_5881 Dehydroepiandrosterone prasterone CID_5881 CHEMBL90593 CHEBI:28689 ZINC000003807917 459AG36T1B SCHEMBL24156 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C))))))))C6))C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-N CC1CCC2C1CCC1C3CCCCC3CCC21 OC1CCC2C1CCC1C3CCCCC3CCC21 O=C1CCC2C1CCC1C3CCCCC3=CCC21 CO;CC=C(C)C;CC(=O)C IMPPAT3_PHYID010197 CID_520103 Pyrazine, 1,4-dioxide pyrazine,1,4-dioxide CID_520103 ZINC000002169167 SCHEMBL2700184 [O-]N1C=C[N+](=O)C=C1 [O-]NC=C[N+]=O)C=C6 InChI=1S/C4H4N2O2/c7-5-1-2-6(8)4-3-5/h1-4H SXTKIFFXFIDYJF-UHFFFAOYSA-N CC1CCCCC1 ON1CCNCC1 O=[n+]1cc[nH]cc1 cn([O-])c;c[n+](=O)c IMPPAT3_PHYID010198 CID_21476 3,5-Dimethylstyrene 3, 5-dimethylstyrene CID_21476 ZINC000002012370 AYH9L3Z67Y SCHEMBL181488 C=Cc1cc(C)cc(c1)C C=CcccC)ccc6)C InChI=1S/C10H12/c1-4-10-6-8(2)5-9(3)7-10/h4-7H,1H2,2-3H3 XKMDZVINHIFHLY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID010199 CID_7330517 Abssinone II abssinone ii CID_7330517 CHEMBL558103 ZINC000004716494 SCHEMBL12672559 CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))C InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 NLTOTZSPOYWSSP-IBGZPJMESA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID010200 CID_6990 2',4'-Dihydroxyacetophenone 2,4-dihydroxyacetophenone|2,4-dihydroxy-acetophenone|2,4-dihydroxy-acetophenone|acetophenone,2,4-dihydroxy CID_6990 CHEMBL243374 CHEBI:18414 ZINC000000038028 UC3V356VZC SCHEMBL26357 MolPort-000-482-777 Oc1ccc(c(c1)O)C(=O)C Occcccc6)O))C=O)C InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID010201 CID_7798 Butyric anhydride butyric anhydride CID_7798 CHEMBL1566369 ZINC000008585875 A88LE742VX SCHEMBL8158 MolPort-000-872-011 CCCC(=O)OC(=O)CCC CCCC=O)OC=O)CCC InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3 YHASWHZGWUONAO-UHFFFAOYSA-N CC(=O)OC(C)=O IMPPAT3_PHYID010202 CID_12170 Furfuryl acetate furfuryl acetate|Furfuryl acetate CID_12170 CHEMBL1522321 ZINC000000388413 3CJC9ALG3X SCHEMBL190434 MolPort-001-769-749 CC(=O)OCc1ccco1 CC=O)OCcccco5 InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 CKOYRRWBOKMNRG-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;COC(C)=O IMPPAT3_PHYID010203 CID_61167 Furfuryl butyrate furfuryl butyrate CID_61167 CHEBI:168839 ZINC000001668231 SCHEMBL1532561 CCCC(=O)OCc1ccco1 CCCC=O)OCcccco5 InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3 IXISGRHWGVGCAK-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 COC(C)=O;coc IMPPAT3_PHYID010204 CID_53423642 2,4-Difurfurylfuran furfuryl,2,4-di, furan CID_53423642 CHEBI:173652 6Z65LJV61M SCHEMBL18339432 c1coc(c1)Cc1occ(c1)Cc1ccco1 ccocc5)Ccoccc5)Ccccco5 InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2 MLLNFQCJOXJITQ-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCC3)C2)C1 C1COC(CC2COC(CC3CCCO3)C2)C1 c1coc(Cc2coc(Cc3ccco3)c2)c1 coc IMPPAT3_PHYID010205 CID_263034 Difurfuryl ether furfuryl,di, ether CID_263034 ZINC000001627247 55L57OC81G SCHEMBL891457 O(Cc1ccco1)Cc1ccco1 OCcccco5))))))Ccccco5 InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2 YEQMNLGBLPBBNI-UHFFFAOYSA-N C1CCC(CCCC2CCCC2)C1 C1COC(COCC2CCCO2)C1 c1coc(COCc2ccco2)c1 COC;coc IMPPAT3_PHYID010206 CID_46173993 Glabric acid glabric acid CID_46173993 CHEBI:81322 ZINC000056874783 O=C1C=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](C[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O O=CC=C[C@@H]C[C@]C)C=O)O))[C@@H]C[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C))))))O InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1 HFTWTHSIMCSLFQ-CMLLUXCUSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID010207 CID_5319664 4'-O-Methylglabridin 4-o-methylglabridin|4’-o-methyl glabridin|Glabridin, 4'-o-methyl|Glabridin, 4'-O-methyl|glabridin, 4’-o-methyl CID_5319664 CHEMBL4207829 CHEBI:169807 SCHEMBL755169 COc1ccc(c(c1)O)C1COc2c(C1)ccc1c2C=CC(O1)(C)C COcccccc6)O))CCOccC6)cccc6C=CCO6)C)C InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 ZZAIPFIGEGQNHP-UHFFFAOYSA-N C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 cOC;cO;cC=CC IMPPAT3_PHYID010208 CID_15233562 Glyinflanin H glabrocoumarone b CID_15233562 CHEMBL233766 CHEBI:85109 MM2Q83EZ8W Oc1ccc2c(c1)oc(c2)c1ccc2c(c1O)C=CC(O2)(C)C Occcccc6)occ5)cccccc6O))C=CCO6)C)C InChI=1S/C19H16O4/c1-19(2)8-7-14-15(23-19)6-5-13(18(14)21)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 AOVQEAUIBICOLQ-UHFFFAOYSA-N C1CCC2CC(C3CC4CCCCC4C3)CCC2C1 C1COC2CCC(C3CC4CCCCC4O3)CC2C1 C1=Cc2cc(-c3cc4ccccc4o3)ccc2OC1 cO;coc;cC=CC;cOC IMPPAT3_PHYID010209 CID_5317652 Glabrone glabrone CID_5317652 CHEMBL600457 CHEBI:175272 ZINC000013130928 9U4M81SWUK MolPort-046-156-413 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)C Occcccc6)occc6=O))cccccc6O))C=CCO6)C)C InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3 COLMVFWKLOZOOP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010210 CID_76064992 28-Hydroxyglycyrrhetic acid glycyrrhetic acid, 28-hydroxy CID_76064992 CHEBI:168613 OCC12CCC(CC2C2=CC(=O)C3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)O)(C)C(=O)O OCCCCCCC6C=CC=O)CCC6CC%14))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C=O)O InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35) CWCIIDUCIPKOCX-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID010211 CID_5317756 Glycycoumarin glycycoumarin CID_5317756 CHEMBL1223642 CHEBI:69087 ZINC000015262009 SCHEMBL759406 MolPort-039-101-203 COc1c(CC=C(C)C)c(O)cc2c1cc(c(=O)o2)c1ccc(cc1O)O COccCC=CC)C))))cO)ccc6ccc=O)o6))cccccc6O)))O InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 NZYSZZDSYIBYLC-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCCC1 OC1OC2CCCCC2CC1C1CCCCC1 O=c1oc2ccccc2cc1-c1ccccc1 cOC;CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID010212 CID_14187587 Isoglycycoumarin glycycoumarin, iso CID_14187587 CHEMBL3809065 CHEBI:175735 MolPort-047-155-813 COc1c2CCC(Oc2cc2c1cc(c(=O)o2)c1ccc(cc1O)O)(C)C COccCCCOc6ccc%10ccc=O)o6))cccccc6O)))O))))))))))))C)C InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3 PHHAXWBLJNBVNS-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 O=c1oc2cc3c(cc2cc1-c1ccccc1)CCCO3 cOC;c=O;coc;cO IMPPAT3_PHYID010213 CID_124050 Isoglycyrol isoglycyrol|glycyrol,iso CID_124050 CHEMBL495063 9DR3EAN2PI SCHEMBL5935152 COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C COccCCCOc6ccc%10coccc5c=O)o9)))cccc6)O)))))))))))))C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 CFWLRXJPRRCJTI-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12 O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3 cOC;coc;c=O;cO IMPPAT3_PHYID010214 CID_62074 Ammonium glycyrrhizate glycyrram CID_62074 CHEBI:81864 3VRD35U26C SCHEMBL152097 MolPort-016-633-343 O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C.N InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 ILRKKHJEINIICQ-OOFFSTKBSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC(=O)O;CO[C@H](C)OC;CC(=O)C=C(C)C;N IMPPAT3_PHYID010215 CID_195343 Apioglycyrrhizin apioglycyrrhizin|glycyrrhizin,apio CID_195343 OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C OCCO)COCC5O))OCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6C=O)C=CC6C)CCCC6CCC)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50) RETHOWGCGNZYSL-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCO4)CCC3C12 CO;COC(OC)C;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID010216 CID_195342 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid araboglycyrrhizin|glycyrrhizin,arabo CID_195342 O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O)C)C)C(=O)O O=CC=CCCCC)CCC6C)CCC%10CC%14CC)CCCCC6CC%10)))C)C))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O)))))))))))C))C)))))))C=O)O InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,50,51) DTMJARJUCFBMFR-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CC(=O)C=C(C)C;COC(C)OC;CC(=O)O;CO IMPPAT3_PHYID010217 CID_15233561 Glyinflanin G glyinflanin g CID_15233561 ZINC000015262046 Oc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)cc2c1OC(C)(C)C=C2 Occc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6OCC)C)C=C6 InChI=1S/C25H24O5/c1-24(2)12-10-18-21(29-24)8-6-17(22(18)28)19(26)7-5-15-13-16-9-11-25(3,4)30-23(16)20(27)14-15/h5-14,27-28H,1-4H3/b7-5+ JIQHAMDPLDKKBS-FNORWQNLSA-N CC(CCC1CCC2CCCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCCCC2C1)C1CCC2OCCCC2C1 O=C(C=Cc1ccc2c(c1)C=CCO2)c1ccc2c(c1)C=CCO2 cO;c/C=C/C(c)=O;cC=CC;cOC IMPPAT3_PHYID010218 CID_3037108 Hederasaponine C [French] hederasaponin c|Hederasaponin C CID_3037108 OCC1(C)C(OCC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(CC(CC(CC(O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)[O-])O)O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C OCCC)COCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C)))O)))O)))O)))O))O))O))O))O))O))O))O))O))O))O))O))O))O))O))[O-]))O)))O))))CCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1 IFJAJFCNDQNDIM-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC;C[O-];CC=C(C)C;CC(=O)O IMPPAT3_PHYID010219 CID_77302 1,2-Heptanediol heptane-1-2-diol CID_77302 SCHEMBL153368 MolPort-028-747-800 CCCCCC(CO)O CCCCCCCO))O InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3 GCXZDAKFJKCPGK-UHFFFAOYSA-N CO IMPPAT3_PHYID010220 CID_10881804 Kanzonol B kanzonol b CID_10881804 CHEMBL561840 ZINC000043069427 Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C Occcccc6)O))C=O)/C=C/cccccc6)C=CCO6)C)C InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+ TUHJQMZJOMZXJO-XVNBXDOJSA-N CC(CCC1CCC2CCCCC2C1)C1CCCCC1 OC(CCC1CCC2OCCCC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)C=CCO2)c1ccccc1 cO;c/C=C/C(c)=O;cC=CC;cOC IMPPAT3_PHYID010221 CID_131753027 Kanzonol R kanzonol r CID_131753027 CHEBI:175772 COc1ccc(c(c1CC=C(C)C)O)C1COc2c(C1)c(OC)cc(c2)O COcccccc6CC=CC)C)))))O))CCOccC6)cOC))ccc6)O InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3 RRBCXJUMJUPDST-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID010222 CID_101999902 Kanzonol T kanzonol t CID_101999902 CHEBI:171677 ZINC000014558338 Oc1cc2occ(c(=O)c2c(c1CCC(O)(C)C)O)c1ccc2c(c1O)C=CC(O2)(C)C Occcoccc=O)c6cc%10CCCO)C)C)))))O))))cccccc6O))C=CCO6)C)C InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 SBSQRDFJISUOGV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;CO;cC=CC;cOC IMPPAT3_PHYID010223 CID_10542808 Kanzonol U kanzonol u CID_10542808 CHEMBL233147 CHEBI:174941 362X110XMT Oc1ccc2c(c1)oc(c2)c1ccc(c2c1OC(C)(C)C=C2)O Occcccc6)occ5)cccccc6OCC)C)C=C6))))))O InChI=1S/C19H16O4/c1-19(2)8-7-13-15(21)6-5-14(18(13)23-19)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 SJIZTMNAKZAOTA-UHFFFAOYSA-N C1CCC2CC(C3CCCC4CCCCC43)CC2C1 C1CCC2OC(C3CCCC4CCCOC43)CC2C1 C1=Cc2cccc(-c3cc4ccccc4o3)c2OC1 cO;coc;cOC;cC=CC IMPPAT3_PHYID010224 CID_102444980 Kanzonol V kanzonol v CID_102444980 CHEBI:175838 ZINC000085955990 CC(=CCc1cc2cc(oc2cc1O)c1ccc(c2c1OC(C)(C)C=C2)O)C CC=CCcccccoc5cc9O)))))cccccc6OCC)C)C=C6))))))O))))))))))))C InChI=1S/C24H24O4/c1-14(2)5-6-15-11-16-12-22(27-21(16)13-20(15)26)18-7-8-19(25)17-9-10-24(3,4)28-23(17)18/h5,7-13,25-26H,6H2,1-4H3 AKOSXIFOBUWPLU-UHFFFAOYSA-N C1CCC2CC(C3CCCC4CCCCC43)CC2C1 C1CCC2OC(C3CCCC4CCCOC43)CC2C1 C1=Cc2cccc(-c3cc4ccccc4o3)c2OC1 CC=C(C)C;coc;cO;cOC;cC=CC IMPPAT3_PHYID010225 CID_15380912 Kanzonol W kanzonol w CID_15380912 CHEMBL591772 CHEBI:175273 ZINC000045337018 Oc1ccc(c(c1)O)c1cc2ccc3c(c2oc1=O)C=CC(O3)(C)C Occcccc6)O))cccccccc6oc%10=O))))C=CCO6)C)C InChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3 VFIXONREXXFDQV-UHFFFAOYSA-N CC1CC2C(CCC3CCCCC32)CC1C1CCCCC1 OC1OC2C(CCC3OCCCC32)CC1C1CCCCC1 O=c1oc2c3c(ccc2cc1-c1ccccc1)OCC=C3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010226 CID_10046166 Kanzonol X kanzonol x CID_10046166 CHEMBL606241 ZINC000014780875 SCHEMBL4450684 CC(=CCc1c(O)ccc2c1OC[C@H](C2)c1ccc(c(c1O)CC=C(C)C)O)C CC=CCccO)cccc6OC[C@H]C6)cccccc6O))CC=CC)C)))))O))))))))))))))))C InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3/t18-/m0/s1 KZTSESJJLOEXBX-SFHVURJKSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 CC=C(C)C;cO;cOC IMPPAT3_PHYID010227 CID_10001604 Kanzonol Y kanzonol y CID_10001604 CHEMBL2437363 ZINC000059774507 CC(=CCc1cc(ccc1O)C[C@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O)C CC=CCcccccc6O))))C[C@H]C=O)cccCC=CC)C))))ccc6O)))O))))))O))))))))C InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1 DKIYWPRXYDNQFG-XMMPIXPASA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 CC=C(C)C;cO;cC(C)=O;CO IMPPAT3_PHYID010228 CID_15840593 Licoagrocarpin licoagrocarpin CID_15840593 CHEMBL2437361 CHEBI:174544 ZINC000015115192 COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O COcccccc6)O[C@@H][C@H]5COcc6cccc6CC=CC)C)))))O InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1 NYWUHXBEDBSRQB-UWJYYQICSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;CC=C(C)C;cO IMPPAT3_PHYID010229 CID_5318998 Licochalcone a licochalcone a|Licochalcone A|licochalcone a CID_5318998 CHEMBL139702 CHEBI:174541 ZINC000003873123 JTV5467968 SCHEMBL114042 MolPort-005-945-554 C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC)(C)C C=CCccc/C=C/C=O)cccccc6))O))))))))ccc6O)))OC))))))C)C InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ KAZSKMJFUPEHHW-DHZHZOJOSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 C=CC;c/C=C/C(c)=O;cO;cOC IMPPAT3_PHYID010230 CID_14218027 Licoflavanone licoflavanone CID_14218027 CHEMBL457680 CHEBI:174568 SCHEMBL3364539 CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)C CC=CCcccccc6O))))CCC=O)ccO6)cccc6O)))O)))))))))))))C InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3 CGKWSLSAYABZTL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID010231 CID_5319000 Licoflavone A licoflavone a CID_5319000 CHEMBL506929 ZINC000015115129 MolPort-042-675-381 CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(cc1)O)C CC=CCcccc=O)ccoc6cc%10O)))))cccccc6))O)))))))))))))C InChI=1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3 HJGURBGBPIKRER-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;c=O;coc;cO IMPPAT3_PHYID010232 CID_392443 Licoisoflavanone licoisoflavanone CID_392443 MolPort-046-508-969 Oc1cc(O)c2c(c1)OCC(C2=O)c1ccc2c(c1O)C=CC(O2)(C)C OcccO)ccc6)OCCC6=O))cccccc6O))C=CCO6)C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3 JNDPLDZUOFZXIG-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 cO;cOC;cC(=O)C;cC=CC IMPPAT3_PHYID010233 CID_51666248 Liquiritigenin 7-beta-D-glucopyranoside neoliquiritin|liquiritin, neo CID_51666248 ZINC000033832982 5X51Y867TK MolPort-046-790-348 OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O[C@@H]CC6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 HJBUYKZTEBZNSH-ZRWXNEIDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID010234 CID_5317480 Lupiwighteone lupiwighteone CID_5317480 CHEMBL3616491 ZINC000014819517 SCHEMBL757741 MolPort-001-740-595 CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C CC=CCccO)cccc6occc6=O))cccccc6))O))))))))))O)))))))C InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 YGCCASGFIOIXIN-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID010235 CID_602152 Isomucronulatol mucronulatol, iso CID_602152 CHEBI:169277 MolPort-019-937-024 COc1c(OC)ccc(c1O)C1COc2c(C1)ccc(c2)O COccOC))cccc6O))CCOccC6)cccc6)O InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 NQRBAPDEZYMKFL-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO IMPPAT3_PHYID010236 CID_15228660 (S)-8-Prenylphaseollinisoflavan phaseollinisoflavan,8-prenyl CID_15228660 CHEBI:175140 CC(=CCc1c(O)ccc2c1OCC(C2)c1ccc2c(c1O)C=CC(O2)(C)C)C CC=CCccO)cccc6OCCC6)cccccc6O))C=CCO6)C)C))))))))))))))))))))C InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3 PPYSNAHBRHGTLI-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1COC2CCC(C3COC4CCCCC4C3)CC2C1 C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1 CC=C(C)C;cO;cOC;cC=CC IMPPAT3_PHYID010237 CID_3881907 2-Phenylbutanoate phenyl acetate, ethyl CID_3881907 CCC(c1ccccc1)C(=O)[O-] CCCcccccc6))))))C=O)[O-] InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/p-1 OFJWFSNDPCAWDK-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)[O-] IMPPAT3_PHYID010238 CID_1048 Pyrazole pyrazole CID_1048 CHEMBL15967 CHEBI:17241 ZINC000000895257 3QD5KJZ7ZJ SCHEMBL1384 MolPort-000-165-803 c1ccn[nH]1 cccn[nH]5 InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) WTKZEGDFNFYCGP-UHFFFAOYSA-N C1CCCC1 C1CNNC1 c1cn[nH]c1 cn[nH]c IMPPAT3_PHYID010239 CID_163744 Uralsaponin B uralsaponin b|ural saponin b CID_163744 OC1C(OC(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C OCCOCCC6OCOCC=O)O))CCC6O))O))O)))))))O))C=O)O))))OCCCCCC6C)C))CCCC6C=O)C=CC6C)CCCC6CCC)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) KEIFOIQHFNUSQE-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCC(CC5CCCCC5)C4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 CO;COC(OC)C;COC(C)OC;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID010240 CID_14769500 Xambioona xambioona CID_14769500 O=C1CC(Oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)C=CC(O2)(C)C O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6)C=CCO6)C)C InChI=1S/C25H24O4/c1-24(2)11-9-16-13-15(5-7-20(16)28-24)22-14-19(26)17-6-8-21-18(23(17)27-22)10-12-25(3,4)29-21/h5-13,22H,14H2,1-4H3 FGJUXFVUOCKRCY-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2C1CCC1CCCCC12 OC1CC(C2CCC3OCCCC3C2)OC2C1CCC1OCCCC12 O=C1CC(c2ccc3c(c2)C=CCO3)Oc2c1ccc1c2C=CCO1 cC(=O)C;cOC;cC=CC IMPPAT3_PHYID010241 CID_480873 1-Methoxyphaseollidin 1-methoxyphaseollidin CID_480873 CHEMBL1726462 CHEBI:175554 ZINC000005854607 MolPort-046-508-966 COc1cc(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3CC=C(C)C)O COcccO)ccc6[C@@H]Occ[C@@H]5CO9)))cccc6CC=CC)C)))))O InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1 YKTZRMXYANFKQR-YCRPNKLZSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO;CC=C(C)C IMPPAT3_PHYID010242 CID_487089 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one 6,8-diprenylorobol CID_487089 CC(=CCc1c(O)c2C(=O)C(COc2c(c1O)CC=C(C)C)c1ccc(c(c1)O)O)C CC=CCccO)cC=O)CCOc6cc%10O))CC=CC)C))))))))cccccc6)O))O))))))))))))C InChI=1S/C25H28O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-11,18,26-29H,8-9,12H2,1-4H3 MUISDLZQMBDTJL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID010243 CID_11023938 3,3',5'-Trihydroxy-4-methoxy-5-prenylbibenzyl alphaalpha-dihydro-353-trihydroxy-4-methoxy-5-isopentenylstilbene CID_11023938 CHEMBL465043 ZINC000015115158 COc1c(O)cc(cc1CC=C(C)C)CCc1cc(O)cc(c1)O COccO)cccc6CC=CC)C))))))CCcccO)ccc6)O InChI=1S/C20H24O4/c1-13(2)4-7-16-8-14(11-19(23)20(16)24-3)5-6-15-9-17(21)12-18(22)10-15/h4,8-12,21-23H,5-7H2,1-3H3 CUVVBEWXVFROAW-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO;CC=C(C)C IMPPAT3_PHYID010244 CID_10362492 3,3',4,5'-Tetrahydroxy-4',5-diprenylbibenzyl alphaalpha-dihydro-3534-tetrahydroxy-45-diisopentenylstilbene CID_10362492 CHEMBL465164 ZINC000015115160 CC(=CCc1c(O)cc(cc1O)CCc1cc(O)c(c(c1)CC=C(C)C)O)C CC=CCccO)cccc6O)))CCcccO)ccc6)CC=CC)C)))))O)))))))))))))C InChI=1S/C24H30O4/c1-15(2)5-9-19-11-17(14-23(27)24(19)28)7-8-18-12-21(25)20(22(26)13-18)10-6-16(3)4/h5-6,11-14,25-28H,7-10H2,1-4H3 JRPUARBDPKCBGO-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 CC=C(C)C;cO IMPPAT3_PHYID010245 CID_637247 5-[2-[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol alphaalpha-dihydro-354-trihydroxy-45-diisopentenylstilbene CID_637247 CHEMBL460335 ZINC000015115168 SCHEMBL18291008 CC(=CCc1c(O)cc(cc1O)CCc1ccc(c(c1)CC=C(C)C)O)C CC=CCccO)cccc6O)))CCcccccc6)CC=CC)C)))))O)))))))))))))C InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3 UMBTUNCDJTWDLW-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 CC=C(C)C;cO IMPPAT3_PHYID010246 CID_10990178 alpha,beta-Dihydro-3,5,4'-trihydroxy-5'-isopentenylstilbene alphaalpha-dihydro-354-trihydroxy-5-isopentenylstilbene CID_10990178 CHEMBL465165 ZINC000013340783 CC(=CCc1cc(CCc2cc(O)cc(c2)O)ccc1O)C CC=CCcccCCcccO)ccc6)O))))))))ccc6O)))))))))C InChI=1S/C19H22O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3,6,8-12,20-22H,4-5,7H2,1-2H3 MOQQOXAPDNATKL-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 CC=C(C)C;cO IMPPAT3_PHYID010247 CID_5280746 Apiin apioside|apioside(flavvone disdesmoside|apioside(flavvone disdesmoside) CID_5280746 CHEMBL1535342 CHEBI:15932 ZINC000003983878 6QU3EZE37U SCHEMBL316910 MolPort-003-665-827 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@][C@H]5O))O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-YRCFQSNFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCO3)ccc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID010248 CID_5316952 Docosyl caffeate docosyl caffeate CID_5316952 CHEMBL1933863 ZINC000073220104 SCHEMBL883452 MolPort-023-298-972 CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O CCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+ GUWHMEMJBCLEBP-WJTDDFOZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c/C=C/C(=O)OC IMPPAT3_PHYID010249 CID_480777 Gancaonin I gancaonin i CID_480777 CHEMBL3808735 CHEBI:69099 ZINC000005854532 SCHEMBL22704765 MolPort-006-668-426 COc1c(CC=C(C)C)c(OC)cc2c1cc(o2)c1ccc(cc1O)O COccCC=CC)C))))cOC))ccc6cco5)cccccc6O)))O InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3 DKVBYQAVNNRVNN-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;CC=C(C)C;coc;cO IMPPAT3_PHYID010250 CID_480815 Gancaonin R gancaonin r CID_480815 CC(=CCc1c(O)cc(c(c1CCc1ccc(c(c1)O)O)CC=C(C)C)O)C CC=CCccO)cccc6CCcccccc6)O))O))))))))CC=CC)C)))))O)))))))C InChI=1S/C24H30O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3 QFAPONVNJTUMHF-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 CC=C(C)C;cO IMPPAT3_PHYID010251 CID_5378945 Hydroxywighteone (e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone (glabrisoflavone)|glabrisoflavone|(E)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-)-2-buten isoflavone(glabrisoflavone|(e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-)-2-buten isoflavone(glabrisoflavone CID_5378945 CHEMBL1086439 ZINC000012362120 OC/C(=C/Cc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)/C OC/C=C/CccO)cccc6O))c=O)cco6))cccccc6))O))))))))))))))/C InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+ AROTXIUFXQZGLT-BIIKFXOESA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CO;C/C=C(/C)C;cO;c=O;coc IMPPAT3_PHYID010252 CID_480860 Glyasperin D glyasperin d CID_480860 CHEMBL1563332 CHEBI:69084 ZINC000005854524 MolPort-006-668-425 COc1c2C[C@@H](COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O COccC[C@@H]COc6ccc%10CC=CC)C)))))OC)))))))cccccc6O)))O InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1 DDMAUIOCNQXFHL-AWEZNQCLSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID010253 CID_480799 Glyinflanin B glyinflanin b CID_480799 CHEMBL2437374 Oc1ccc(cc1)C(=O)CC(=O)c1cc2C=CC(Oc2cc1O)(C)C Occcccc6))C=O)CC=O)cccC=CCOc6cc%10O)))))C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-9-15(18(24)11-19(13)25-20)17(23)10-16(22)12-3-5-14(21)6-4-12/h3-9,11,21,24H,10H2,1-2H3 KXBWVUQZNQMUBZ-UHFFFAOYSA-N CC(CC(C)C1CCC2CCCCC2C1)C1CCCCC1 OC(CC(O)C1CCC2OCCCC2C1)C1CCCCC1 O=C(CC(=O)c1ccc2c(c1)C=CCO2)c1ccccc1 cO;cC(C)=O;cC=CC;cOC IMPPAT3_PHYID010254 CID_629440 Hemileiocarpin hemileiocarpin CID_629440 COc1ccc2c(c1)OC1C2COc2c1ccc1c2C=CC(O1)(C)C COcccccc6)OCC5COcc6cccc6C=CCO6)C)C InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3 LQTXWAQTXRQFQG-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21 C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21 C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1 cOC;cC=CC IMPPAT3_PHYID010255 CID_500472 Isoflavan isoflavan CID_500472 CHEMBL1957039 CHEBI:38740 SCHEMBL577507 c1ccc(cc1)C1COc2c(C1)cccc2 cccccc6))CCOccC6)cccc6 InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2 NNQSGBRGJHSRFN-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC IMPPAT3_PHYID010256 CID_637141 Licoagrodin licoagrodin|licoagrodin(biflavonoids) CID_637141 CHEMBL2437368 CHEBI:172812 ZINC000085511003 CC(=CCc1cc(ccc1O)[C@@]12Oc3cc(O)c(cc3C(=O)[C@H]2[C@@H]2[C@]3(O1)[C@H](Oc1c2ccc(c1)O)Oc1c3ccc(c1CC=C(C)C)O)CC=C(C)C)C CC=CCcccccc6O))))[C@]OcccO)ccc6C=O)[C@H]%10[C@@H][C@]O%13)[C@H]Occ6cccc6)O)))))))Occ5cccc6CC=CC)C)))))O))))))))))))))CC=CC)C)))))))))))))))C InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-,43-,44+,45-/m1/s1 IUNNUKJWKPJUCQ-AHJAKLPMSA-N CC1C2CCCCC2CC2(C3CCCCC3)CC34C(CC5CCCCC5C3C12)CC1CCCCC14 OC1C2CCCCC2OC2(C3CCCCC3)OC34C(OC5CCCCC5C3C12)OC1CCCCC14 O=C1c2ccccc2OC2(c3ccccc3)OC34c5ccccc5OC3Oc3ccccc3C4C12 CC=C(C)C;cO;cO[C@@H](C)Oc;cO[C@@](c)(C)OC;cC(=O)C IMPPAT3_PHYID010257 CID_22297602 Licoagroside B licoagroside b CID_22297602 CHEBI:142266 MolPort-005-945-007 OC(=O)CC(CC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)O)(O)C OC=O)CCCC=O)OC[C@H]O[C@@H]OccC)occc6=O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))O)C InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1 WCVUIHQUPRXYKT-RGCIIANRSA-N CC1CCCCC1CC1CCCCC1 OC1CCOCC1OC1CCCCO1 O=c1ccocc1OC1CCCCO1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;coc;c=O;CO IMPPAT3_PHYID010258 CID_9840805 Licochalcone C licochalcone c CID_9840805 CHEMBL141207 ZINC000014819151 P1H7W3812O SCHEMBL7194029 MolPort-027-720-882 COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1CC=C(C)C)O COcc/C=C/C=O)cccccc6))O))))))))cccc6CC=CC)C)))))O InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7+ WBDNTJSRHDSPSR-KPKJPENVSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO;CC=C(C)C IMPPAT3_PHYID010259 CID_480865 Licoricidin licoricidin CID_480865 CHEMBL1929043 CHEBI:69082 ZINC000005854565 929XTD20VK SCHEMBL22704769 MolPort-006-668-605 COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O COccC[C@@H]COc6ccc%10CC=CC)C)))))O))))))cccccc6O))CC=CC)C)))))O InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 GBRZTUJCDFSIHM-KRWDZBQOSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID010260 CID_46232263 (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one liquiritin apioside CID_46232263 CHEMBL600792 ZINC000049762874 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@H]OC[C@@][C@@H]5O))O)CO InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23+,24+,25+,26-/m0/s1 FTVKHUHJWDMWIR-FRFGAYJHSA-N CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CCCCC12 O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2ccccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC;cO;CO[C@H](OC)C IMPPAT3_PHYID010261 CID_72300 Magnolol magnolol|Magnolol CID_72300 CHEMBL180920 CHEBI:6643 ZINC000000001645 001E35HGVF SCHEMBL132477 MolPort-002-507-434 C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O C=CCcccccc6)cccCC=C)))ccc6O))))))))O InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 VVOAZFWZEDHOOU-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 C=CC;cO IMPPAT3_PHYID010262 CID_42607541 Paratocarpin B paratocarpin b CID_42607541 CHEMBL4059903 0536M66IHB CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O)C CC=CCccc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6O)))))))))C InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+ WRNYEZGVIHDIGH-YRNVUSSQSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 CC=C(C)C;c/C=C/C(c)=O;cO;cC=CC;cOC IMPPAT3_PHYID010263 CID_480764 8-Prenylnaringenin 8-c-prenylnaringenin|sophoraflavanone b CID_480764 CHEMBL376915 CHEBI:50207 ZINC000000039452 5L872SZR8X SCHEMBL1171435 MolPort-039-339-003 CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O)))))))C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 LPEPZZAVFJPLNZ-SFHVURJKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID010264 CID_5318619 7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one isoononin CID_5318619 ZINC000033832019 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 YAYJWUXAGVZHGX-MIUGBVLSSA-N CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1 OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21 O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC IMPPAT3_PHYID010265 CID_5320238 Eicosanyl caffeate eicosanyl caffeate CID_5320238 ZINC000085613199 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O CCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+ LTSJTDDQUOUKJT-XTQSDGFTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c/C=C/C(=O)OC IMPPAT3_PHYID010266 CID_42608308 8(26),14(27)-Onoceradiene-3beta,21alpha-diol onocerin CID_42608308 C=C1CC[C@@H]2[C@]([C@H]1CC[C@@]1(C)C(=C)CC[C@@H]3[C@]1(C)CCC(C3(C)C)O)(C)CC[C@@H](C2(C)C)O C=CCC[C@@H][C@][C@H]6CC[C@@]C)C=C)CC[C@@H][C@]6C)CCCC6C)C))O)))))))))))))C)CC[C@@H]C6C)C))O InChI=1S/C31H52O2/c1-20-10-12-23-27(3,4)25(32)15-17-29(23,7)22(20)14-18-30(8)21(2)11-13-24-28(5,6)26(33)16-19-31(24,30)9/h22-26,32-33H,1-2,10-19H2,3-9H3/t22-,23-,24-,25-,26?,29+,30-,31-/m0/s1 LZCBSDCEOLCIOF-MLMKHFPESA-N CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 C=C1CCC2CCCCC2C1CCC1C(=C)CCC2CCCCC21 C=C(C)C;CO IMPPAT3_PHYID010267 CID_11221431 Glabroisoflavanone A glabroisoflavanone a CID_11221431 Oc1ccc(c(c1)O)C1COc2c(C1=O)ccc1c2C=CC(O1)(C)C Occcccc6)O))CCOccC6=O))cccc6C=CCO6)C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)6-5-14-18(23)15(10-24-19(13)14)12-4-3-11(21)9-16(12)22/h3-9,15,21-22H,10H2,1-2H3 SFIMWOHAIWWSQJ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3 cO;cOC;cC(=O)C;cC=CC IMPPAT3_PHYID010268 CID_11405466 Glabroisoflavanone B glabroisoflavanone b CID_11405466 COc1ccc(c(c1)O)C1COc2c(C1=O)ccc1c2C=CC(O1)(C)C COcccccc6)O))CCOccC6=O))cccc6C=CCO6)C)C InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3 LOENFUAFIZVSTM-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3 cOC;cO;cC(=O)C;cC=CC IMPPAT3_PHYID010269 CID_11427657 Glabrocoumarin glabrocoumarin CID_11427657 ZINC000015257358 L6LXX42W4C Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(c2c1OC(C)(C)C=C2)O Occcccc6)oc=O)cc6)cccccc6OCC)C)C=C6))))))O InChI=1S/C20H16O5/c1-20(2)8-7-14-16(22)6-5-13(18(14)25-20)15-9-11-3-4-12(21)10-17(11)24-19(15)23/h3-10,21-22H,1-2H3 QOWFWSZIEKUOSQ-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCC2CCCCC21 OC1OC2CCCCC2CC1C1CCCC2CCCOC21 O=c1oc2ccccc2cc1-c1cccc2c1OCC=C2 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID010270 CID_11597485 Glychionide A glychionide a CID_11597485 ZINC000008952594 58792ZUT0H MolPort-002-526-364 OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]OcccO)ccc6O))occc6=O)))cccccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1 MOFOLNOWFPVLGZ-BHWDSYMASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID010271 CID_101280181 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid 18α-hydroxyglycyrrhetic acid CID_101280181 ZINC000238743357 O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]2(O)C[C@](C)(CC1)C(=O)O)C O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@]6O)C[C@]C)CC6))C=O)O)))))C InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,25-,26+,27-,28+,29+,30-/m0/s1 FCVHQYZUEPQNJU-FLXZDBSJSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID010272 CID_131752021 Glyyunnansapogenin B liquiridiolic acid|Liquiridiolic acid CID_131752021 OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@@H](C1)O)(C)C(=O)O)C)C)C OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@H]6C[C@][C@@H]C6)O))C)C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1 ZXWLSOQCDSAYHO-DKLPYYDQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID010273 CID_10360893 Licoagrodione licoagrodione CID_10360893 CHEBI:175570 COc1ccc(c(c1)O)C(=O)C(=O)c1ccc(c(c1O)CC=C(C)C)O COcccccc6)O))C=O)C=O)cccccc6O))CC=CC)C)))))O InChI=1S/C20H20O6/c1-11(2)4-6-13-16(21)9-8-15(18(13)23)20(25)19(24)14-7-5-12(26-3)10-17(14)22/h4-5,7-10,21-23H,6H2,1-3H3 KAQKSYKCXCTGOG-UHFFFAOYSA-N CC(C1CCCCC1)C(C)C1CCCCC1 OC(C1CCCCC1)C(O)C1CCCCC1 O=C(C(=O)c1ccccc1)c1ccccc1 cOC;cO;cC(=O)C(c)=O;CC=C(C)C IMPPAT3_PHYID010274 CID_73357140 Licoagroside A licoagroside a(isoflavone glycoside)|licoagroside a CID_73357140 CHEMBL2437366 ZINC000096937720 OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2coc3c(c2=O)cc(c(c3)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6ccoccc6=O))cccc6)O))OC)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 RQLOWOYMKFVTBB-DODNOZFWSA-N CC1C2CCCCC2CCC1C1CCCCC1CC1CCCCC1 OC1C2CCCCC2OCC1C1CCCCC1OC1CCCCO1 O=c1c(-c2ccccc2OC2CCCCO2)coc2ccccc12 CO;cO[C@@H](C)OC;cOC;coc;c=O;cO IMPPAT3_PHYID010275 CID_46869260 Glucoliquiritin glucoliquiritin CID_46869260 ZINC000255271129 MolPort-042-675-231 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+/m0/s1 UCUBMAVPVJYHIR-DFONWPLGSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cC(=O)C;cOC IMPPAT3_PHYID010276 CID_135436526 1-Methyl-3-nitro-1-nitrosoguanidine n-methyl-n'-nitro-n-nitrosoguanidine CID_135436526 CHEMBL440287 CHEBI:21759 ZINC000004416378 12H3O2UGSF SCHEMBL51610 MolPort-003-925-469 O=NN(C(=N)N[N+](=O)[O-])C O=NNC=N)N[N+]=O)[O-]))))C InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4) VZUNGTLZRAYYDE-UHFFFAOYSA-N CN(N=O)C(=N)N[N+](=O)[O-] IMPPAT3_PHYID010277 CID_94320 Acetoxolone 3-acetyl-glycyrrhetic-acid CID_94320 CHEMBL207413 CHEBI:81306 ZINC000034169081 CWW961Q19K SCHEMBL135617 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 FTQDJVZNPJRVPG-XWEVEMRCSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)O;CC(=O)OC;CC(=O)C=C(C)C IMPPAT3_PHYID010278 CID_480775 Dehydroglyasperin C dehydroglyasperin c CID_480775 ZINC000005854520 80H8MSZ44I SCHEMBL5614039 COc1c2C=C(COc2cc(c1CC=C(C)C)O)c1ccc(cc1O)O COccC=CCOc6ccc%10CC=CC)C)))))O))))))cccccc6O)))O InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3 UACNRZUVCUEUPY-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 C1=C(c2ccccc2)COc2ccccc21 cOC;cC=C(c)C;CC=C(C)C;cO IMPPAT3_PHYID010279 CID_5317483 Gancaonin P 3'methyl ether gancaonin p-3-methylether CID_5317483 CHEBI:175905 COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)CC=C(C)C COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))CC=CC)C InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3 UXTFKMCFQVSJLL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID010280 CID_195396 Glyuranolide glyuranolide CID_195396 COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@@]1(C[C@H]3OC1=O)C)C COC=O)[C@@]CC[C@@][C@H]C6=CC=O)[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C[C@@]C[C@H]6OC5=O)))))C))))C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1 MKDSBDQLSLPNOQ-YDJDNKAXSA-N CC1CC2CC1CC1C2CCC2C1CC(C)C1C3CCCCC3CCC21 OC1CC2C3CC4CC(OC4O)C3CCC2C2CCC3CCCCC3C12 O=C1OC2CC1CC1C3=CC(=O)C4C5CCCCC5CCC4C3CCC21 COC(=O)C;COC(C)=O;CC(=O)C=C(C)C;CO IMPPAT3_PHYID010281 CID_5487011 3,6,7-Trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]chromen-4-one neouralenol CID_5487011 CC(=CCOc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O)C CC=CCOcccccc6O))))cocccO)ccc6c=O)c%10O)))))O)))))))))))))C InChI=1S/C20H18O7/c1-10(2)5-6-26-17-7-11(3-4-13(17)21)20-19(25)18(24)12-8-14(22)15(23)9-16(12)27-20/h3-5,7-9,21-23,25H,6H2,1-2H3 XHGNOEWBXVPYDM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cOC;cO;coc;c=O IMPPAT3_PHYID010282 CID_5315125 Uralenin uralenin CID_5315125 CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(cc2O)O)C CC=CCcccccc6O))O)))ccc=O)cco6)cccc6O)))O)))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-9,21-22,24-25H,4H2,1-2H3 CQVDOHIEYGNTQX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID010283 CID_132594 Uralenneoside uralenneoside CID_132594 CHEBI:174719 O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(c(c1)O)O O[C@@H]CO[C@H][C@@H][C@H]6O))O))OC=O)cccccc6)O))O InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9+,10-,12+/m1/s1 VWQASRWQZBVNEI-KLBPJQLPSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cO IMPPAT3_PHYID010284 CID_128229 Uralsaponin A uralsaponin a CID_128229 ZINC000096319491 MolPort-039-052-250 O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-MOGLOQIBSA-N CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 CO;CO[C@@H](C)OC;CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID010285 CID_101277405 (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol arboreol|arboreol CID_101277405 ZINC000238738006 O[C@]12CO[C@@H]([C@H]1CO[C@@]2(O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O[C@]CO[C@@H][C@H]5CO[C@@]8O)cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20+/m1/s1 WQZHIPWFEKLEJM-AQWZQNETSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO;COC;c[C@@](O)(C)OC;c1cOCO1 IMPPAT3_PHYID010286 CID_21722946 Gmelanone gmelanone|Gmelanone CID_21722946 ZINC000015262113 O=C1[C@@H]2CO[C@]1(CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O=C[C@@H]CO[C@]5CO[C@@H]7cccccc6)OCO5)))))))))))cccccc6)OCO5 InChI=1S/C20H16O7/c21-19-13-7-27-20(19,12-2-4-15-17(6-12)26-10-24-15)8-22-18(13)11-1-3-14-16(5-11)25-9-23-14/h1-6,13,18H,7-10H2/t13-,18-,20-/m1/s1 NNFGXXXVGRYOSF-CFSSXQINSA-N CC1C2CCC1(C1CCC3CCCC3C1)CCC2C1CCC2CCCC2C1 OC1C2COC1(C1CCC3OCOC3C1)COC2C1CCC2OCOC2C1 O=C1C2COC1(c1ccc3c(c1)OCO3)COC2c1ccc2c(c1)OCO2 CC(=O)C;COC;c1cOCO1 IMPPAT3_PHYID010287 CHEMSPIDER_28284364 Arborone arborone|arborone OC[C@@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC OC[C@@H][C@H]CO[C@@H]5cccOC))ccc6)OC)))OC)))))))))C=O)cccOC))ccc6)OC)))OC InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3/t15-,16+,22-/m1/s1 OSSWRYDRMYTQHI-ZMPRRUGASA-N CC(C1CCCCC1)C1CCC(C2CCCCC2)C1 OC(C1CCCCC1)C1COC(C2CCCCC2)C1 O=C(c1ccccc1)C1COC(c2ccccc2)C1 CO;COC;cOC;cC(C)=O IMPPAT3_PHYID010288 CID_73067510 3,6-Bis(benzo[d][1,3]dioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diol 4,8-dihydroxysesamin|4,8-dihydroxysesamin CID_73067510 OC1OC(C2C1C(OC2O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 OCOCCC5COC5O)))cccccc6)OCO5)))))))))))cccccc6)OCO5 InChI=1S/C20H18O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-22H,7-8H2 XGGAWFDOIDZRPI-UHFFFAOYSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 COC(O)C;c1cOCO1 IMPPAT3_PHYID010289 CID_235321 Gmelinol gmelinol|Gmelinol CID_235321 CHEMBL151210 MolPort-001-741-608 COc1cc(ccc1OC)C1OCC2(C1COC2c1ccc(c(c1)OC)OC)O COcccccc6OC)))))COCCC5COC5cccccc6)OC)))OC))))))))))O InChI=1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3 MEIWPHMJWJAVIY-UHFFFAOYSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC;CO IMPPAT3_PHYID010290 CHEMSPIDER_10308017 Gummadiol Gummadiol O[C@@H]1O[C@@H]([C@@]2([C@H]1[C@H](OC2)c1ccc2c(c1)OCO2)O)c1ccc2c(c1)OCO2 O[C@@H]O[C@@H][C@@][C@H]5[C@H]OC5))cccccc6)OCO5))))))))))O))cccccc6)OCO5 InChI=1S/C20H18O8/c21-19-16-17(10-1-3-12-14(5-10)26-8-24-12)23-7-20(16,22)18(28-19)11-2-4-13-15(6-11)27-9-25-13/h1-6,16-19,21-22H,7-9H2/t16-,17+,18+,19+,20+/m0/s1 KCQXLVHWDSFFDF-OMQSBVIBSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO[C@@H](O)C;COC;c1cOCO1;CO IMPPAT3_PHYID010291 CID_21722929 Isoarboreol isoarboreol|Isoarboreol CID_21722929 O[C@@]12CO[C@H]([C@@H]1CO[C@@]2(O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O[C@@]CO[C@H][C@@H]5CO[C@@]8O)cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20-/m0/s1 WQZHIPWFEKLEJM-KJYZGMDISA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO;COC;c[C@@](O)(C)OC;c1cOCO1 IMPPAT3_PHYID010292 CID_5352267 (Z)-3-Hexenyl octanoate (z)-3-hexenyl octanoate|(z)-3-hexenyl-octanoate CID_5352267 ZINC000103622079 SCHEMBL3508497 CCCCCCCC(=O)OCC/C=C\CC CCCCCCCC=O)OCC/C=C\CC InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6- DYIDDAHHUMHEEQ-VURMDHGXSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID010293 CID_6430705 9-Tetracosene 9-tetracosene CID_6430705 SCHEMBL3691067 CCCCCCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-24H2,1-2H3/b19-17+ TUICHZLZOYQXJO-HTXNQAPBSA-N C/C=C/C IMPPAT3_PHYID010294 CID_8123 Ethyl octadec-9-enoate ethyl octadec-9-enoate CID_8123 SCHEMBL2798 CCCCCCCCC=CCCCCCCCC(=O)OCC CCCCCCCCC=CCCCCCCCC=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3 LVGKNOAMLMIIKO-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID010295 CID_5363630 9-Hexacosene (9e)-9-hexacosene|9-hexacosene|9-Hexacosene CID_5363630 SCHEMBL555320 CCCCCCCCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-26H2,1-2H3/b19-17+ HGTCGIXAQAYYBS-HTXNQAPBSA-N C/C=C/C IMPPAT3_PHYID010296 CID_12052911 Heneicosanal heneicosanal CID_12052911 4PGK075SA7 SCHEMBL371480 CCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h21H,2-20H2,1H3 FJZCFGKQFDPNHS-UHFFFAOYSA-N CC=O IMPPAT3_PHYID010297 CID_528971 1-Heptacosene heptacosene CID_528971 ZQ78CUM5JK SCHEMBL486876 CCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-27H2,2H3 YYLACZAXCCJCJO-UHFFFAOYSA-N C=CC IMPPAT3_PHYID010298 CID_6430701 9-Heptacosene 9-heptacosene CID_6430701 ZINC000062233917 SCHEMBL5855426 CCCCCCCCCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-27H2,1-2H3/b19-17+ WWHBGRQNRIORRZ-HTXNQAPBSA-N C/C=C/C IMPPAT3_PHYID010299 CID_156989 1-Nonacosene nonacosene CID_156989 CHEBI:78471 2O2E2YG4ZP SCHEMBL487183 CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-29H2,2H3 UBMJSQAFNUWJEG-UHFFFAOYSA-N C=CC IMPPAT3_PHYID010300 CID_9254 Isoxazole isoxazole CID_9254 CHEMBL13257 CHEBI:35595 ZINC000001420779 00SRW0M6PW SCHEMBL17100647 MolPort-000-004-400 c1ccno1 cccno5 InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H CTAPFRYPJLPFDF-UHFFFAOYSA-N C1CCCC1 C1CNOC1 c1cnoc1 cnoc IMPPAT3_PHYID010301 CID_13747828 (-)-Paulownin paulowin CID_13747828 ZINC000005458888 MolPort-044-727-216 O[C@@]12CO[C@H]([C@@H]1CO[C@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 O[C@@]CO[C@H][C@@H]5CO[C@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m0/s1 CAQZFLPWHBKTTR-KJYZGMDISA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 CO;COC;c1cOCO1 IMPPAT3_PHYID010302 CID_5316262 Cycloolivil cycloolivil CID_5316262 CHEMBL516536 CHEBI:167779 ZINC000001668769 SCHEMBL2902615 MolPort-001-741-557 COc1cc2C[C@@](O)(CO)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)CO COcccC[C@@]O)CO))[C@@H][C@H]c6cc%10O))))cccccc6)OC)))O))))))CO InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1 KCIQZCNOUZCRGH-VOBQZIQPSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 cOC;CO;cO IMPPAT3_PHYID010303 CID_638088 trans-Stilbene stilbene|trans-stilbene|stilbenes CID_638088 CHEMBL113028 CHEBI:36007 ZINC000001577148 3FA7NW80A0 SCHEMBL442 MolPort-000-255-165 c1ccc(cc1)/C=C/c1ccccc1 cccccc6))/C=C/cccccc6 InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+ PJANXHGTPQOBST-VAWYXSNFSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 c/C=C/c IMPPAT3_PHYID010304 CID_10104838 2,3-diphenyl-1H-pyrrole 2,3-diphenylpyrrole CID_10104838 SCHEMBL3424232 c1ccc(cc1)c1[nH]ccc1c1ccccc1 cccccc6))c[nH]ccc5cccccc6 InChI=1S/C16H13N/c1-3-7-13(8-4-1)15-11-12-17-16(15)14-9-5-2-6-10-14/h1-12,17H VNMNSTIGSQBDPI-UHFFFAOYSA-N C1CCC(C2CCCC2C2CCCCC2)CC1 C1CCC(C2CCNC2C2CCCCC2)CC1 c1ccc(-c2cc[nH]c2-c2ccccc2)cc1 c[nH]c IMPPAT3_PHYID010305 CID_45382232 Gnetol gnetol|Gnetol CID_45382232 ZINC000013340267 SCHEMBL676425 MolPort-027-834-987 Oc1cc(/C=C/c2c(O)cccc2O)cc(c1)O Occc/C=C/ccO)cccc6O)))))))))ccc6)O InChI=1S/C14H12O4/c15-10-6-9(7-11(16)8-10)4-5-12-13(17)2-1-3-14(12)18/h1-8,15-18H/b5-4+ DQULNTWGBBNZSC-SNAWJCMRSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID010306 CID_49843576 (1Z)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol gnetulin CID_49843576 MolPort-039-338-683 COc1cc(ccc1O)/C=C/1\c2cc(O)cc(c2C(C1c1cc(O)cc(c1)O)c1ccc(c(c1)OC)O)O COcccccc6O))))/C=C\cccO)ccc6CC\9cccO)ccc6)O)))))))cccccc6)OC)))O)))))))O InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7+ YUGHGAXRXHODHK-QPSGOUHRSA-N C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C1CCC(CC2C3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C(=C1c2ccccc2C(c2ccccc2)C1c1ccccc1)c1ccccc1 cOC;cO;c/C=C(\c)C IMPPAT3_PHYID010307 CID_630669 2H-1-Benzopyran-2-one, 6-methoxy-7-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- lasiocephalin|Lasiocephalin CID_630669 ZINC000032287269 COc1cc2ccc(=O)oc2cc1Oc1ccc2c(c1)oc(=O)cc2 COcccccc=O)oc6cc%10Occcccc6)oc=O)cc6 InChI=1S/C19H12O6/c1-22-16-8-12-4-7-19(21)25-15(12)10-17(16)23-13-5-2-11-3-6-18(20)24-14(11)9-13/h2-10H,1H3 VBINWHFILLFRGB-UHFFFAOYSA-N CC1CCC2CCC(CC3CCC4CCC(C)CC4C3)CC2C1 OC1CCC2CCC(OC3CCC4CCC(O)OC4C3)CC2O1 O=c1ccc2ccc(Oc3ccc4ccc(=O)oc4c3)cc2o1 cOC;c=O;coc;cOc IMPPAT3_PHYID010308 CID_85976174 Lasioerin lasioerin|Lasioerin CID_85976174 ZINC000015222045 O=c1ccc2c(o1)cc1c(c2)c2c(o1)cc1c(c2)ccc(=O)o1 O=ccccco6)cccc6)cco5)cccc6)ccc=O)o6 InChI=1S/C18H8O5/c19-17-3-1-9-5-11-12-6-10-2-4-18(20)23-14(10)8-16(12)21-15(11)7-13(9)22-17/h1-8H AWAIQKLPNLKRRV-UHFFFAOYSA-N CC1CCC2CC3C(CC2C1)CC1CC2CC(C)CCC2CC13 OC1CCC2CC3C(CC2O1)OC1CC2OC(O)CCC2CC13 O=c1ccc2cc3c(cc2o1)oc1cc2oc(=O)ccc2cc13 c=O;coc IMPPAT3_PHYID010309 CID_9883305 Gomphrenol gomphrenol|Flavone,3,5,4'-trihydroxy-6,7-methylenedioxy|Gomphrenol CID_9883305 ZINC000014644999 SCHEMBL6412437 Oc1ccc(cc1)c1oc2cc3OCOc3c(c2c(=O)c1O)O Occcccc6))cocccOCOc5cc9c=O)c%13O))))O InChI=1S/C16H10O7/c17-8-3-1-7(2-4-8)15-14(20)12(18)11-9(23-15)5-10-16(13(11)19)22-6-21-10/h1-5,17,19-20H,6H2 WBQNGHIOSSPSDW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 cO;coc;c1cOCO1;c=O IMPPAT3_PHYID010310 CID_180702 Goniodiol goniodiol CID_180702 CHEMBL490371 ZINC000006116424 SCHEMBL2329557 MolPort-039-338-422 O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O O=CC=CC[C@@H]O6)[C@@H][C@@H]cccccc6))))))O))O InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1 RTNQVKQMVIXUPZ-RTXFEEFZSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=C1C=CCC(CCc2ccccc2)O1 O=C1C=CCCO1;CO IMPPAT3_PHYID010311 CID_11012583 [(1S,2R)-2-Acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate goniodiol diacetate CID_11012583 MolPort-046-153-758 O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)OC(=O)C)OC(=O)C O=CC=CC[C@@H]O6)[C@@H][C@@H]cccccc6))))))OC=O)C))))OC=O)C InChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17+/m1/s1 JJGQHRYXJBODPH-OIISXLGYSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=C1C=CCC(CCc2ccccc2)O1 O=C1C=CCCO1;CC(=O)OC IMPPAT3_PHYID010312 CID_126414 Goniodiol 7-acetate goniodiol monoacetate CID_126414 CHEMBL454527 ZINC000005166315 MolPort-039-142-010 CC(=O)O[C@H]([C@@H](c1ccccc1)O)[C@H]1CC=CC(=O)O1 CC=O)O[C@H][C@@H]cccccc6))))))O))[C@H]CC=CC=O)O6 InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1 ZBNYDADZMLZTAX-YUELXQCFSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=C1C=CCC(CCc2ccccc2)O1 CC(=O)OC;CO;O=C1C=CCCO1 IMPPAT3_PHYID010313 CID_10859838 Taliscanine taliscanine|Taliscanine CID_10859838 COc1cc2C(=O)Nc3c2c(c1OC)c1cccc(c1c3)OC COcccC=O)Ncc5cc9OC)))cccccc6c%10))OC InChI=1S/C18H15NO4/c1-21-13-6-4-5-9-10(13)7-12-15-11(18(20)19-12)8-14(22-2)17(23-3)16(9)15/h4-8H,1-3H3,(H,19,20) DCWZBQMWCAMEEF-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cNC(=O)c IMPPAT3_PHYID010314 CID_183523 Goniopedaline goniopedaline|Goniopedaline|goniopedaline(10-amino-3-hydroxy-2,4-dimethoxyphenanthrene-1-carboxylic acid lactam) CID_183523 CHEMBL226655 COc1c(O)c(OC)c2c3c1c1ccccc1cc3NC2=O COccO)cOC))ccc6cccccc6cc%10NC%13=O InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20) UQUSUGQKCAHMQJ-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cO;cNC(=O)c IMPPAT3_PHYID010315 CID_3085061 6-Methoxygossypol Gossypol,6-methoxy CID_3085061 ZINC000085529975 SCHEMBL22700385 O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C O=CccO)cOC))ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))O))O))))))))))))CC)C InChI=1S/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3 QSEHQWFPCMNMPH-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 cC=O;cO;cOC IMPPAT3_PHYID010316 CID_375713 7-(8-Formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde Gossypol,6,6'-dimethoxy CID_375713 CHEMBL112743 ZINC000001634910 SCHEMBL2622265 O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)C O=CccO)cOC))ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))OC)))O))))))))))))CC)C InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3 OUHOXIPLBJIWEG-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 cC=O;cOC;cO IMPPAT3_PHYID010317 CID_115300 Hemigossypol hemigossypol CID_115300 CHEMBL2271696 CHEBI:5654 A7A75KAZ73 O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C O=CccO)cO)ccc6cO)ccc6)C))))))CC)C InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 WWHRTLINNBKCGL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC=O;cO IMPPAT3_PHYID010318 CID_5356526 7-[20-[(8Z)-8-(aminomethylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde gossypurpurin CID_5356526 N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c3-c(c4[nH]c(oc13)c1-c3c(c(c(c1=O)O)C(C)C)cc(c(c3o4)c1c(C)cc3c(c1O)c(C=O)c(c(c3C(C)C)O)O)C)c(=O)c(c2C(C)C)O)C(C)C)O N/C=C\C=O)C=Ccc\6cO)ccc6)C))ccC)ccc-cc[nH]coc%117))c-ccccc6=O))O))CC)C)))cccc6o%11))ccC)cccc6O))cC=O))ccc6CC)C)))O))O)))))))))C)))))))))c=O)cc6CC)C)))O)))))))))))))CC)C)))O InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,62,65-71H,61H2,1-12H3/b31-17- MSMUWZLRSRWDLT-LJUMEUDFSA-N CC1CCC2CCC(C3CCC4CCC(C)C5C6CC(CC3C45)C3C(C)CCC4CCC(C5CCC7CCCCC7C5)C(C6)C43)CC2C1C CC1C(O)CCC2CCC(C3CCC4CCC(O)C5C6NC(OC3C45)C3C(O)CCC4CCC(C5CCC7CCCCC7C5)C(O6)C43)CC21 C=C1C(=O)C=Cc2ccc(-c3ccc4ccc(=O)c5c6[nH]c(oc3c4-5)c3c(=O)ccc4ccc(-c5ccc7ccccc7c5)c(o6)c4-3)cc21 CC1=C(O)C(=O)/C(=C\N)cc1;cO;c[nH]c;coc;c=O;cC=O IMPPAT3_PHYID010319 CID_25201307 Heliocide H1 Heliocide H1|heliocide h1 CID_25201307 CHEBI:176025 O=Cc1c2C(=O)C3C(CC=C(C)C)C(=CCC3(C(=O)c2c(c(c1O)O)C(C)C)C)C O=CccC=O)CCCC=CC)C))))C=CCC6C=O)c%10ccc%14O))O))CC)C)))))C))))C InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 FMJIKKXSIVRJGO-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)C2CC=CCC12 cC=O;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID010320 CID_25202709 heliocide H2 heliocide h2|Heliocide H2 CID_25202709 CHEBI:176028 O=Cc1c2C(=O)C3CC(=CCC3(C(=O)c2c(c(c1O)O)C(C)C)C)CCC=C(C)C O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C))))CCC=CC)C InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3 BSQZWSGAKJSBOZ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)C2CC=CCC12 cC=O;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID010321 CID_550597 heliocide H3 Heliocide H3|heliocide h3 CID_550597 CHEBI:172650 O=Cc1c2C(=O)C3CC=C(CC3(C(=O)c2c(c(c1O)O)C(C)C)C)CCC=C(C)C O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C)))CCC=CC)C InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3 YCZAHJSVHOSXPX-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)C2CC=CCC12 cC=O;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID010322 CID_25203493 heliocide H4 Heliocide H4|heliocide h4 CID_25203493 CHEBI:176027 O=Cc1c2C(=O)C3CC=C(C(C3(C(=O)c2c(c(c1O)O)C(C)C)C)CC=C(C)C)C O=CccC=O)CCC=CCC6C=O)c%10ccc%14O))O))CC)C)))))C))CC=CC)C)))))C InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3 PHFQEHPMSYAMIH-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)C2CC=CCC12 cC=O;cC(=O)C;CC=C(C)C;cO IMPPAT3_PHYID010323 CID_182249 Hemigossypolone hemigossypolone CID_182249 CHEMBL1988313 CHEBI:174602 O=Cc1c2C(=O)C=C(C(=O)c2c(c(c1O)O)C(C)C)C O=CccC=O)C=CC=O)c6ccc%10O))O))CC)C)))))C InChI=1S/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3 CERPPXZGSNEVMI-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 cC=O;CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID010324 CID_108125 Lacinilene C 7-methyl ether lacinilene c, 7-methyl ether CID_108125 CHEMBL2206801 CHEBI:6348 COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C COcccccc6C)))C=CC=O)[C@]6C)O))))CC)C InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1 VMEKKHYIQYOLHA-MRXNPFEDSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=Cc2ccccc2C1 cOC;cC(C)=CC(=O)C;CO IMPPAT3_PHYID010325 CID_5281396 Strigol strigol|strigol,( + )- CID_5281396 CHEMBL2270918 CHEBI:9290 ZINC000004097950 7I81Q4NS29 SCHEMBL121895 MolPort-042-644-282 O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1O O=CO[C@H][C@@H]/C/5=C\O[C@@H]OC=O)C=C5)C))))))))CC=C5CC)C)CC[C@@H]6O InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 VOFXXOPWCBSPAA-KCNJUGRMSA-N CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 CC1=C[C@H](O/C=C2\CCOC2=O)OC1=O;CC(=C(C)C)C;CO IMPPAT3_PHYID010326 CID_181572 Tritriacontanoic acid tritriacontanoic acid|Tritriacontanoic acid CID_181572 CHEBI:165446 ZINC000059065086 5LSY5B2356 SCHEMBL7647614 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35) HQRWEDFDJHDPJC-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID010327 CID_688837 7,2',4'-Trimethoxyflavone 7,2',4'-trimethoxyflavone CID_688837 ZINC000000057884 SCHEMBL3691018 MolPort-004-955-305 COc1ccc(c(c1)OC)c1cc(=O)c2c(o1)cc(cc2)OC COcccccc6)OC)))ccc=O)cco6)cccc6))OC InChI=1S/C18H16O5/c1-20-11-5-7-14(16(8-11)22-3)18-10-15(19)13-6-4-12(21-2)9-17(13)23-18/h4-10H,1-3H3 YPQZGQIOLDZFBE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID010328 CID_6451316 (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid Hardwickiic acid|Hardwicklic acid|hardwickiic acid CID_6451316 SCHEMBL14965653 OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1ccoc1)C OC=O)C=CCC[C@H][C@@]6C)CC[C@H][C@@]6C)CCcccoc5))))))))C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19-,20+/m1/s1 HHWOKJDCJVESIF-JRJVTICQSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2CC1 CC=C(C(=O)O)C;coc IMPPAT3_PHYID010329 CID_26450696 10-epi-Nidoresedic acid 10-epic-nidoresedic acid|10-epi-nidoresedic acid|10-epinidoresedic acid CID_26450696 ZINC000015155158 OC(=O)C1=CC=C[C@@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1cocc1)C OC=O)C=CC=C[C@@H][C@@]6C)CC[C@H][C@]6C)CCccocc5))))))))C InChI=1S/C20H26O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,21,22)/t14-,17+,19+,20+/m1/s1 UGSBWJKLOVIZMZ-UDDICAGYSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2C=C1 O=C(O)C1=CC=CCC1;coc IMPPAT3_PHYID010330 CID_173952 Asperphenamate asperphenamate|auranamide|auranamide CID_173952 CHEMBL496238 CHEBI:145105 ZINC000005640039 MolPort-005-944-018 O=C([C@@H](NC(=O)c1ccccc1)Cc1ccccc1)OC[C@@H](NC(=O)c1ccccc1)Cc1ccccc1 O=C[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))OC[C@@H]NC=O)cccccc6))))))))Ccccccc6 InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1 CVULDJMCSSACEO-VMPREFPWSA-N CC(CC(CCC(C)C(CC1CCCCC1)CC(C)C1CCCCC1)CC1CCCCC1)C1CCCCC1 OC(NC(COC(O)C(CC1CCCCC1)NC(O)C1CCCCC1)CC1CCCCC1)C1CCCCC1 O=C(NC(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 COC(C)=O;cC(=O)NC IMPPAT3_PHYID010331 CID_91884914 15,16-Dihydro-15-methoxy-16-oxohardwickiic acid 15-methoxy-16-oxo-15,16h-hardwickiic acid|Hardwickiic acid, 15-methoxy-16-oxo-15,16H- CID_91884914 MolPort-035-705-813 COC1C=C(C(=O)O1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C COCC=CC=O)O5))CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(22)23)6-5-7-16(21)20(13,2)11-9-14-12-17(25-4)26-19(14)24/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,22,23)/t13-,16-,17?,20+,21+/m1/s1 LKCDRCCSEGFFNK-CULFUZIZSA-N CC1CCCC1CCC1CCCC2CCCCC21 OC1OCCC1CCC1CCCC2CCCCC21 O=C1OCC=C1CCC1CCCC2C=CCCC21 COC1C=C(C)C(=O)O1;CC=C(C(=O)O)C IMPPAT3_PHYID010332 CID_71355867 Norhardwickiic acid norhardwickiic acid|Norhardwickiic acid CID_71355867 ZINC000085973487 OC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C OC=O)CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21)/t11-,13-,16+,17+/m1/s1 FCJKOBAGJCMBSO-AQMVCYDESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=O)O;CC=C(C(=O)O)C IMPPAT3_PHYID010333 CID_100980007 Norstrictic acid norstrictic acid|Norstrictic acid CID_100980007 ZINC000014615553 OC(=O)CC[C@]1(C)C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)O OC=O)CC[C@]C)C/C=C\C=C/C=C)CC[C@H]%10C)))))\C=O)O InChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1 REJAAYKOPDSYHA-CGYOTGJGSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1C=CC=CCCCCC1 CC(=O)O;C=C(C)/C(C(=O)O)=C\C=C/C IMPPAT3_PHYID010334 CID_100980004 2alpha-Acetoxyhardwickiic acid 2α-acetoxyhardwickiic acid|2α-acetoxyhardwickiic acid CID_100980004 ZINC000238781919 CC(=O)O[C@H]1C=C(C(=O)O)[C@]2([C@H](C1)[C@@](C)(CCc1cocc1)[C@@H](CC2)C)C CC=O)O[C@H]C=CC=O)O))[C@][C@H]C6)[C@@]C)CCccocc5)))))))[C@@H]CC6))C))))C InChI=1S/C22H30O5/c1-14-5-8-22(4)18(20(24)25)11-17(27-15(2)23)12-19(22)21(14,3)9-6-16-7-10-26-13-16/h7,10-11,13-14,17,19H,5-6,8-9,12H2,1-4H3,(H,24,25)/t14-,17+,19-,21+,22+/m1/s1 YIWQRXOLZOSKOP-POUUYTLGSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2CC1 CC(=O)OC;CC=C(C(=O)O)C;coc IMPPAT3_PHYID010335 CID_100980006 15-Methoxy-16-oxo-15,16H-strictic acid 15-methoxy-16-oxo-15,16h-strictic acid CID_100980006 MolPort-047-581-933 COC1OC(=O)C(=C1)CC[C@]1(C)C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)O COCOC=O)C=C5)CC[C@]C)C/C=C\C=C/C=C)CC[C@H]%10C)))))\C=O)O InChI=1S/C21H28O5/c1-14-8-9-15(2)21(3,11-6-5-7-17(14)19(22)23)12-10-16-13-18(25-4)26-20(16)24/h5-7,13,15,18H,1,8-12H2,2-4H3,(H,22,23)/b6-5-,17-7+/t15-,18?,21+/m1/s1 AQUDFOQNDLVDOV-BKXNNBNLSA-N CC1CCCCCC(CCC2CCCC2C)CCC1 CC1CCCCCC(CCC2CCOC2O)CCC1 C=C1C=CC=CCC(CCC2=CCOC2=O)CCC1 COC1C=C(C)C(=O)O1;C=C(C)/C(C(=O)O)=C\C=C/C IMPPAT3_PHYID010336 CID_634353 Robustol robustol|Robustol CID_634353 CHEMBL218660 ZINC000014687507 Oc1cc2CCCCCCCCCCCCCCc3cc(c(Oc(c1)c2)c(O)c3)O OcccCCCCCCCCCCCCCCccccOcc%24)c%22)))cO)c6)))O InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2 ORJQIEGXRFXFHY-UHFFFAOYSA-N C1CCCCCCCC2CCCC(C2)CC2CCC(CCCCCC1)CC2 C1CCCCCCCC2CCCC(C2)OC2CCC(CCCCCC1)CC2 c1cc2cc(c1)Oc1ccc(cc1)CCCCCCCCCCCCCC2 cO;cOc IMPPAT3_PHYID010337 CID_174862 Grevillol grevillol|Grevillol CID_174862 CHEMBL451044 CHEBI:5545 ZINC000001531963 SCHEMBL2468227 CCCCCCCCCCCCCc1cc(O)cc(c1)O CCCCCCCCCCCCCcccO)ccc6)O InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 UXOGOSLLGMYCNL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID010338 CID_10431955 5-[14-(3,5-Dihydroxyphenyl)tetradecyl]benzene-1,3-diol bisnorstriatol CID_10431955 CHEMBL426392 ZINC000014773833 SCHEMBL9396838 Oc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O OcccCCCCCCCCCCCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2 QUXULJDSRDXUCR-UHFFFAOYSA-N C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 c1ccc(CCCCCCCCCCCCCCc2ccccc2)cc1 cO IMPPAT3_PHYID010339 CID_44419734 Dehydrobisgravillol dehydrobisgravillol CID_44419734 CHEMBL221394 ZINC000040584280 COc1cc(CCCCCCC/C=C/CCCCCc2cc(O)cc(c2)O)cc(c1)O COcccCCCCCCC/C=C/CCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O InChI=1S/C27H38O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h2,4,16-21,28-30H,3,5-15H2,1H3/b4-2+ VYFXHPXTNRHEPV-DUXPYHPUSA-N C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1 C(=CCCCCCc1ccccc1)CCCCCCCc1ccccc1 cOC;C/C=C/C;cO IMPPAT3_PHYID010340 CID_68841 Phosphoserine dexfosfoserine|phosphoserine CID_68841 CHEMBL284377 CHEBI:15811 ZINC000003869280 VI4F0K069V SCHEMBL6846 MolPort-003-939-112 OC(=O)[C@H](COP(=O)(O)O)N OC=O)[C@H]COP=O)O)O))))N InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N CC(=O)O;COP(=O)(O)O;CN IMPPAT3_PHYID010341 CID_1123 Taurine l-taurine|taurine CID_1123 CHEMBL239243 CHEBI:507393 ZINC000003809490 1EQV5MLY3D SCHEMBL23068 MolPort-000-006-300 NCCS(=O)(=O)O NCCS=O)=O)O InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N CN;CS(=O)(=O)O IMPPAT3_PHYID010342 CID_85877866 Grewinol grewinol|Grewinol CID_85877866 CCCCCCCCCCCCC(CCCCCCCCC(=O)CCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCC=O)CCCCCCCCCCCC)))))))))))))))))))))O InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3 LJBLOIRMOMZGOI-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID010343 CID_100980535 Furoguaiacidin furoguaiacidin|Furoguaiacidin CID_100980535 COCc1c(oc(c1C)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O COCccocc5C))cccccc6)OC)))O)))))))cccccc6)OC)))O InChI=1S/C21H22O6/c1-12-15(11-24-2)21(14-6-8-17(23)19(10-14)26-4)27-20(12)13-5-7-16(22)18(9-13)25-3/h5-10,22-23H,11H2,1-4H3 IIYMFZOPGGFBGL-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(-c2ccc(-c3ccccc3)o2)cc1 COC;coc;cOC;cO IMPPAT3_PHYID010344 CID_71628 (2R,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol sitosterol—d-glucoside CID_71628 CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H]CCC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 NPJICTMALKLTFW-QYDWNGEASA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID010345 CID_101589131 Guaiacin C guaiacin c|Guaiacin C CID_101589131 ZINC000255274290 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC=C)CC6)))))C=O)O))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C46H72O16/c1-21-10-15-46(41(55)56)17-16-44(6)23(24(46)18-21)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-40-37(62-38-34(53)32(51)30(49)22(2)58-38)36(25(48)20-57-40)61-39-35(54)33(52)31(50)26(19-47)59-39/h8,22,24-40,47-54H,1,9-20H2,2-7H3,(H,55,56)/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 VXNCAFHUKMCNCK-NKCHNROJSA-N CC1CCC2CCC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC43)C2C1 C=C1CCC2CCC3C(=CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID010346 CID_101589132 Guaiacin D guaiacin d|Guaiacin D CID_101589132 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC=C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)34(58)28(20-54)69-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-43-38(62)35(59)32(56)23(2)67-43)41(26(55)21-66-46)71-44-39(63)36(60)33(57)27(19-53)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1 IFKVQLFRSXXGJD-WXGBTCDBSA-N CC1CCC2(C(C)CC3CCCCC3)CCC3C4CCC5CC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CCC5C4CCC3C2C1 CC1CCC2(C(O)OC3CCCCO3)CCC3C4CCC5CC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CCC5C4CCC3C2C1 C=C1CCC2(C(=O)OC3CCCCO3)CCC3C(=CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;C=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID010347 CID_101589133 Guaiacin E guaiacin e|Guaiacin E CID_101589133 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC=C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C52H82O22/c1-22-9-14-52(47(66)74-45-40(65)37(62)34(59)28(20-55)70-45)16-15-50(5)23(24(52)17-22)7-8-30-49(4)12-11-31(48(2,3)29(49)10-13-51(30,50)6)71-46-42(73-44-39(64)36(61)33(58)27(19-54)69-44)41(25(56)21-67-46)72-43-38(63)35(60)32(57)26(18-53)68-43/h7,24-46,53-65H,1,8-21H2,2-6H3/t24-,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1 YCXNVZPKPBELRA-JYJYMTPYSA-N CC1CCC2(C(C)CC3CCCCC3)CCC3C4CCC5CC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CCC5C4CCC3C2C1 CC1CCC2(C(O)OC3CCCCO3)CCC3C4CCC5CC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CCC5C4CCC3C2C1 C=C1CCC2(C(=O)OC3CCCCO3)CCC3C(=CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;C=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID010348 CID_101589134 Guaiacin F guaiacin f|Guaiacin F CID_101589134 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)28(21-56)71-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-44-39(65)36(62)33(59)27(20-55)70-44)41(25(57)22-68-46)73-43-38(64)35(61)32(58)26(19-54)69-43/h8,24-46,54-66H,9-22H2,1-7H3/t24-,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1 FSZGVSDOMLHPLI-BOMVUIQGSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID010349 CID_76333842 Furoguaiaoxidin furoguaiaoxidin CID_76333842 CHEMBL2261560 ZINC000103291148 COc1cc(ccc1O)C(=O)/C(=C(\C(=O)c1ccc(c(c1)OC)O)/C)/C COcccccc6O))))C=O)/C=C\C=O)cccccc6)OC)))O))))))/C))/C InChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11- ZTNYRNGTBAGYIZ-QXMHVHEDSA-N CC(CCC(C)C1CCCCC1)C1CCCCC1 OC(CCC(O)C1CCCCC1)C1CCCCC1 O=C(C=CC(=O)c1ccccc1)c1ccccc1 cOC;cO;cC(=O)/C(C)=C(/C)C(c)=O IMPPAT3_PHYID010350 CID_196359 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate guaiacin b CID_196359 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-35(56)33(54)31(52)26(20-49)61-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-38-36(57)37(24(50)21-59-38)63-39-34(55)32(53)30(51)25(19-48)60-39/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24+,25-,26-,27?,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,44+,45-,46-,47+/m1/s1 LCMURMAVBYASPU-REEYWUBFSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID010351 CID_12302131 beta-Bulnesene beta-bulnesene CID_12302131 CC1CCC2=C(C)CCC(=C(C)C)CC12 CCCCC=CC)CCC=CC)C))CC%107 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3 XUTBNOJXXIWRCB-UHFFFAOYSA-N CC1CCCC2CCCC2C1 CC1CCCC2CCCC2C1 C=C1CCC=C2CCCC2C1 CC(C)=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID010352 CID_11604108 (-)-Syringaresinol lirioresinol b|Lirioresinol B|(-)-syringaresinol|syringaresinol,(-)- CID_11604108 CHEMBL402653 CHEBI:49212 ZINC000029041899 QD6NNG8CM5 SCHEMBL16562875 MolPort-035-706-075 COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O COcccccc6O))OC))))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccOC))ccc6)OC)))O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 KOWMJRJXZMEZLD-WRMVBYCNSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID010353 CID_10051937 Gymnemagenin gymnemagenin|Gymnemagenin CID_10051937 ZINC000100112988 U396WHT2FZ SCHEMBL4324523 MolPort-046-426-158 OC[C@]12[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@][C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22-,23-,24-,26-,27-,28+,29+,30-/m0/s1 VKJLHZZPVLQJKG-ABHKXHSUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010354 CID_15560302 Gymnestrogenin gymnestrogenin|Gymnestrogenin|gymnestrogenin (3β,16β,21β,23,28-pentahydroxy-olean-12-ene)|gymnestrogenins CID_15560302 ZINC000136704399 SCHEMBL4353165 MolPort-046-509-053 OC[C@@]12C[C@H](O)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C OC[C@]C[C@H]O)CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1 SIBYGGBNBRCVQI-DGNDGBPUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID010355 CID_11953919 Gymnemic acid I gymnemic acid i CID_11953919 CHEMBL4294164 CHEBI:5577 ZINC000095630252 N67JJ0K34T SCHEMBL17332318 MolPort-020-005-964 C/C=C(/C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)\C C/C=C/C=O)O[C@H][C@H]O)[C@]COC=O)C))))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))\C InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 VEFSVJGWJQPWFS-ZXKKMYOJSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 C/C=C(\C)C(=O)OC;CO;COC(C)=O;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010356 CID_91617872 Gymnemic acid II gymnemic acid ii CID_91617872 ZINC000255220386 CUN60G2ITS CC[C@@H](C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)C CC[C@@H]C=O)O[C@H][C@H]O)[C@]COC=O)C))))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C InChI=1S/C43H68O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h11,21,24-34,37,44,46-50H,10,12-20H2,1-9H3,(H,51,52)/t21-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 IWLKKMZNFBKYCF-GAZXINLWSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 COC(C)=O;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010357 CID_14264066 Gymnemic acid III gymnemic acid iii|Gymnemic acid III CID_14264066 ZINC000255273239 I63P1QEJ6A CC[C@@H](C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)C CC[C@@H]C=O)O[C@H][C@H]O)[C@]CO))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C InChI=1S/C41H66O13/c1-9-20(2)34(51)54-32-31(48)41(19-43)22(16-36(32,3)4)21-10-11-24-37(5)14-13-26(52-35-29(47)27(45)28(46)30(53-35)33(49)50)38(6,18-42)23(37)12-15-39(24,7)40(21,8)17-25(41)44/h10,20,22-32,35,42-48H,9,11-19H2,1-8H3,(H,49,50)/t20-,22-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,35+,37-,38-,39+,40+,41-/m0/s1 VLXWTKUXVXJELF-DDRSIQBQSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;COC(C)=O;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010358 CID_14264063 Gymnemic acid IV gymnemic acid iv|Gymnemic acid IV CID_14264063 ZINC000255271843 53ZB8903Z1 C/C=C(/C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C)\C C/C=C/C=O)O[C@H][C@H]O)[C@]CO))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))\C InChI=1S/C41H64O13/c1-9-20(2)34(51)54-32-31(48)41(19-43)22(16-36(32,3)4)21-10-11-24-37(5)14-13-26(52-35-29(47)27(45)28(46)30(53-35)33(49)50)38(6,18-42)23(37)12-15-39(24,7)40(21,8)17-25(41)44/h9-10,22-32,35,42-48H,11-19H2,1-8H3,(H,49,50)/b20-9+/t22-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,35+,37-,38-,39+,40+,41-/m0/s1 UOZWTEQSPIEUHT-LHNBZPRDSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 C/C=C(\C)C(=O)OC;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010359 CID_14683206 Gymnemic acid V gymnemic acid v|Gymnemic acid V CID_14683206 ZINC000255214602 S2WOT0EOOX C/C=C(/C(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(C)(C)C[C@@H]2[C@@]1(CO)[C@@H](O)C[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)\C C/C=C/C=O)O[C@H][C@H]OC=O)/C=C/C))/C))))CC)C)C[C@@H][C@@]6CO))[C@@H]O)C[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C))))))))))))\C InChI=1S/C46H70O14/c1-11-23(3)38(55)59-35-36(60-39(56)24(4)12-2)46(22-48)26(19-41(35,5)6)25-13-14-28-42(7)17-16-30(57-40-33(52)31(50)32(51)34(58-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)49/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1 HCTZEWPNCZGSAE-ZIDNNZLZSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 C/C=C(\C)C(=O)OC;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010360 CID_91617894 Gymnemic acid VI gymnemic acid vi CID_91617894 FBT5C5U9T1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))CO)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-37,40-41,48-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1 UGYGETAMGVLMQD-XDDVJGMASA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;C/C=C(\C)C(=O)OC IMPPAT3_PHYID010361 CID_91617592 Gymnemic acid VII gymnemic acid vii CID_91617592 ZINC000255221052 988995JB6C OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC([C@H](C1)O)(C)C)CO)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H]O)[C@@][C@H]6CC[C@H]C6)O))C)C))))CO))))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-21-32(3)11-10-24(46-30-27(43)25(41)26(42)28(47-30)29(44)45)33(4,16-37)20(32)9-12-34(21,5)35(18,6)14-23(40)36(19,17-38)15-22(31)39/h7,19-28,30,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20+,21+,22-,23-,24-,25-,26-,27+,28-,30+,32-,33-,34+,35+,36+/m0/s1 JHMULIGHZJTHMZ-RZFFIWFDSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010362 CHEMSPIDER_10142355 Gypenoside II Gypenoside II OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))OCCCCCC6C)C))CCCC6CCO)C[C@@]6C)CCC5[C@@]O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83-55)23-78-52-47(74)42(69)37(64)26(4)80-52/h12,25-55,61-76H,11,13-23H2,1-10H3/t25-,26-,27?,28?,29-,30-,31-,32?,33?,34?,35?,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,57?,58?,59-,60+/m1/s1 GUHIVRGDCPDENT-PFXBZQTDSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010363 CHEMSPIDER_10142381 Gypenoside V Gypenoside V OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCO)CC6C)CCC5CO[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26?,27-,28-,29-,30?,31?,32?,33?,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,51?,52?,53?,54?/m1/s1 YQKCHRBAJSATCG-MGQUPYLNSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010364 CID_44584555 Gypenoside XVII gypenoside xvii|gypenoside xviis|Gypenoside XVII|gypenoside lxvii|gypenoside xlvii CID_44584555 CHEMBL504441 CHEBI:77155 ZINC000253387973 MolPort-027-720-873 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 ZRBFCAALKKNCJG-SJYBZOGZSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010365 CHEMSPIDER_10142376 Gypenoside LXXIV Gypenoside LXXIV OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCO)CC6C)CCC5CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O14/c1-21(2)9-8-13-41(7,56-37-35(52)33(50)31(48)25(19-44)54-37)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-36-34(51)32(49)30(47)24(18-43)53-36/h9,22-37,43-52H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1 CEZALVBMSPNWMO-FNTBWKEJSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010366 CID_91617808 Gymnemic acid IX Gymnemic acid IX CID_91617808 4QWR1P5B0N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)C(=O)[C@H]([C@@H]1O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))CO)))O))))))))C)))))C))))))))))C=O)[C@H][C@@H]6O))O InChI=1S/C47H72O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-30,32-37,40-41,48-53,55-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1 CZFCLAXAWADCPY-RSUBFJOJSA-N CC1CCCCC1CC1CCCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 OC1CCCOC1OC1CCOC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 O=C1CCCOC1OC1CCOC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)C1 CO;CO[C@H](OC)C(=O)C;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;C/C=C(\C)C(=O)OC IMPPAT3_PHYID010367 CID_91617623 Gymnemic acid VIII gymnemic acid viii|Gymnemic acid VIII CID_91617623 O9N5N83DZZ 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CO;CO[C@@H](C)OC;C/C=C/C IMPPAT3_PHYID010374 CID_101619558 Gymnemaside VII gymnemaside vii|Gymnemaside VII CID_101619558 OOC(/C=C/C[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)(C)C OOC/C=C/C[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C)C InChI=1S/C41H70O15/c1-36(2,56-51)12-9-13-41(8,55-35-32(49)30(47)29(46)24(54-35)19-53-34-31(48)28(45)23(44)18-52-34)20-10-14-40(7)27(20)21(42)16-26-38(5)17-22(43)33(50)37(3,4)25(38)11-15-39(26,40)6/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3/b12-9+/t20-,21+,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41+/m0/s1 RSFZKHFMKIPRBP-MJOZEKTASA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 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CO;COC(C)=O;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010376 CID_15674687 Gymnemic acid xi gymnemic acid xi|Gymnemic acid XI CID_15674687 U06F13N5GR C/C=C(/C(=O)OC[C@@]12[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)(C)C)C)\C C/C=C/C=O)OC[C@@][C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC[C@H][C@@H]%10O))OC=O)/C=C/C))/C)))))C)C)))))C))))))))\C InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1 HXMHDLGRRVPZTP-ZIDNNZLZSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 C/C=C(\C)C(=O)OC;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010377 CID_91826975 Gymnemic acid XII Gymnemic acid XII CID_91826975 81E1A0G19O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))COC=O)C)))))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C49H76O19/c1-10-22(2)41(62)68-39-38(59)49(21-63-23(3)52)25(17-44(39,4)5)24-11-12-28-45(6)15-14-30(46(7,20-51)27(45)13-16-47(28,8)48(24,9)18-29(49)53)65-43-35(58)36(34(57)37(67-43)40(60)61)66-42-33(56)32(55)31(54)26(19-50)64-42/h10-11,25-39,42-43,50-51,53-59H,12-21H2,1-9H3,(H,60,61)/b22-10+/t25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,42-,43+,45-,46-,47+,48+,49-/m0/s1 XHFAFTWZPMKJCK-MTYXAMRGSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;C/C=C(\C)C(=O)OC;COC(C)=O IMPPAT3_PHYID010378 CHEMSPIDER_4476600 Gypenoside LV Gypenoside LV OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H80O17/c1-23(2)9-8-15-46(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,24-42,48-58H,8,10-22H2,1-7H3/t24?,25?,26-,27-,28-,29?,30?,31?,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44?,45?,46?,47?/m1/s1 WREQJDVTFWRQRF-FDYDCUPMSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CC=C(C)C IMPPAT3_PHYID010379 CHEMSPIDER_10142366 Gypenoside LXIII Gypenoside LXIII 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C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CC=C(C)C IMPPAT3_PHYID010380 CID_101618906 Gypenoside XXVIII gypenoside xxviii|Gypenoside XXVIII CID_101618906 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@@]CCC=CC)C)))))O)C))))))))))C)))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H70O13/c1-22(2)9-8-15-41(7,51)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-37-35(33(49)31(47)26(20-44)53-37)55-36-34(50)32(48)30(46)25(19-43)52-36/h9,21,23-37,43-44,46-51H,8,10-20H2,1-7H3/t23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42-/m1/s1 DOUGLYJWNNDEQP-BMFABALCSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=O;CC=C(C)C IMPPAT3_PHYID010381 CID_101618907 Gypenoside XXXVII gypenoside xxxvii|Gypenoside XXXVII CID_101618907 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C=O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C52H86O21/c1-24(2)9-8-15-51(7,73-46-42(65)39(62)37(60)30(70-46)22-68-44-40(63)34(57)27(55)20-66-44)26-12-16-49(5)25(26)10-11-32-50(49,6)17-13-31-48(3,4)33(14-18-52(31,32)23-54)71-47-43(35(58)28(56)21-67-47)72-45-41(64)38(61)36(59)29(19-53)69-45/h9,23,25-47,53,55-65H,8,10-22H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,49-,50-,51-,52-/m1/s1 NIJOCVOJZSDOBQ-HSYKZCPZSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC=O IMPPAT3_PHYID010382 CID_129465 Deacylgymnemic acid 3-o-beta-d-glucuronopyranosyl-gymnemagenin CID_129465 SCHEMBL17332282 OCC1(C)C(CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC([C@@H]([C@H]1O)O)(C)C)CO)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O OCCC)CCC[C@]C6CC[C@@]C6CC=C[C@@]6C)C[C@@H]O)[C@@][C@@H]6CC[C@@H][C@H]6O))O))C)C))))CO))))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19?,20?,21-,22?,23+,24+,25-,26+,27-,28-,30-,32+,33?,34-,35-,36+/m1/s1 NXUZSZLFZAMZLC-BNLARJOSSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010383 CID_122397431 Gynosaponin TN-2 gynosaponin tn-2|Gynosaponin TN-2 CID_122397431 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1 UWUZNWOONZAPGM-ZCSYAMIWSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@H](C)OC;CC=C(C)C;CO IMPPAT3_PHYID010384 CID_21636600 Gymnemasaponin II gymnemasaponin-ii|Gymnema saponin II CID_21636600 ZINC000255236018 SCHEMBL4361273 OC[C@H]1O[C@@H](OC[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O)))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H70O14/c1-37(2)13-14-42(20-54-36-34(52)32(50)30(48)24(18-44)56-36)22(15-37)21-7-8-26-38(3)11-10-27(45)39(4,19-53-35-33(51)31(49)29(47)23(17-43)55-35)25(38)9-12-40(26,5)41(21,6)16-28(42)46/h7,22-36,43-52H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,38-,39-,40+,41+,42+/m0/s1 MPYXSUXOGIBNAU-DZRQGSMDSA-N C1CCC(CCC2CCCC3C2CCC2C3CCC3C2CCC2(CCC4CCCCC4)CCCCC32)CC1 C1CCC(OCC2CCCC3C2CCC2C3CCC3C2CCC2(COC4CCCCO4)CCCCC32)OC1 C1=C2C(CCC3(COC4CCCCO4)CCCCC23)C2CCC3C(COC4CCCCO4)CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010385 CID_21636602 Gymnemasaponin IV gymnemasaponin-iv CID_21636602 ZINC000255200152 SCHEMBL700549 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@]3(C)[C@@H](O)CC[C@]4([C@H]3CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H](O)[C@@]3([C@H]4CC(CC3)(C)C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H]O)[C@@][C@H]6CCCC6))C)C))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H80O19/c1-43(2)13-14-48(21-64-42-38(60)35(57)32(54)25(18-50)66-42)23(15-43)22-7-8-28-44(3)11-10-29(51)45(4,27(44)9-12-46(28,5)47(22,6)16-30(48)52)20-63-41-39(61)36(58)33(55)26(67-41)19-62-40-37(59)34(56)31(53)24(17-49)65-40/h7,23-42,49-61H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,44-,45-,46+,47+,48+/m0/s1 BLBIUXNCYVEVPT-MGBQWMAWSA-N C1CCC(CCC2CCCC(CCC3CCCC4C3CCC3C4CCC4C3CCC3(CCC5CCCCC5)CCCCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCCC4C3CCC3C4CCC4C3CCC3(COC5CCCCO5)CCCCC43)O2)OC1 C1=C2C(CCC3(COC4CCCCO4)CCCCC23)C2CCC3C(COC4CCCC(COC5CCCCO5)O4)CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010386 CID_12101 3-Ethylphenol m-Ethyl phenol|3-ethylphenol CID_12101 CHEMBL58052 CHEBI:34332 ZINC000001648289 0G9ZK222JX SCHEMBL51757 MolPort-001-791-375 CCc1cccc(c1)O CCcccccc6)O InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 HMNKTRSOROOSPP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID010387 CID_6365430 Tetradeca-1,3-diene Tetradecadiene CID_6365430 ZINC000080530567 SCHEMBL216396 CCCCCCCCCC/C=C/C=C CCCCCCCCCC/C=C/C=C InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8-14H2,2H3/b7-5+ LRIUTQPZISVIHK-FNORWQNLSA-N C=C/C=C/C IMPPAT3_PHYID010388 CID_6438456 Maytansine, N(2')-deacetyl-N(2')-(2-methyl-1-oxopropyl)-(9CI) maytanbutine CID_6438456 CHEMBL502675 UGX4BO6MOQ CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(N(C(=O)C(C)C)C)C)C)Cl CO[C@@H]/C=C/C=C\C)/CcccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CNC=O)CC)C)))C))C)))))))C)))Cl InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12+/t21-,22?,26+,27-,28+,31+,35+,36+/m1/s1 RJIVUFYDGYNSNE-BGOHZRNNSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(=C\C=C\C)C;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;CC(=O)OC;CC(=O)N(C)C;cCl IMPPAT3_PHYID010389 CID_6438455 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl(propanoyl)amino]propanoate maytanprine CID_6438455 CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(N(C(=O)CC)C)C)C)Cl CO[C@@H]/C=C/C=C\C)/CcccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CNC=O)CC)))C))C)))))))C)))Cl InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11+,19-12+/t20-,21?,25+,26-,27+,31+,34+,35+/m1/s1 BVXGVRDMHBYRCQ-IKGIXDAQSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(=C\C=C\C)C;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;CC(=O)OC;CC(=O)N(C)C;cCl IMPPAT3_PHYID010390 CID_5281828 Maytansine maytansin|maytansine|Maytansin|Maytansine CID_5281828 CHEMBL292702 CHEBI:6701 ZINC000004098792 14083FR882 SCHEMBL61357 CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)C)C)C)C)Cl CO[C@@H]/C=C/C=C\C)/CcccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)[C@@H]NC=O)C))C))C)))))))C)))Cl InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 WKPWGQKGSOKKOO-RSFHAFMBSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(=C\C=C\C)C;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;COC(C)=O;CC(=O)N(C)C;cCl IMPPAT3_PHYID010391 CID_343427 Polpunonic acid maytenonic acid CID_343427 O=C1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C O=CCCCCC6C))C)CCCC6C)CCCC6C)CCCC6CCC)CC6))C=O)O)))))C)))))C InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33) WHWHDGKOSUKYOV-UHFFFAOYSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CC(=O)O IMPPAT3_PHYID010392 CID_44567101 Emarginatine A emarginatine a CID_44567101 CHEMBL505844 ZINC000169357918 CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41-,42-,43+/m1/s1 QLEWEJBYJKTAKW-RKKKQLFISA-N CC1CCC(C(C)CC2CC3CCC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 OC1CCC(C(O)OC2CC3CCC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 COC(C)=O;CC(=O)OC;cC(=O)OC;c=O;cn(C)c;COC;COC(=O)C;cnc;CO IMPPAT3_PHYID010393 CID_70697733 (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine emarginatine b CID_70697733 CHEBI:65839 ZINC000263614609 CC(=O)OC[C@@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@][C@@H]OC=O)C)))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@][C@]6O[C@@][C@H][C@@H][C@H]%11OC=O)cccccc6)))))))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1 OIYGAGDGUHYHMX-WFSDONNESA-N CC1CCC(C(C)CC2CC3C(CC(C)C4CCCCC4)CC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 OC1CCC(C(O)OC2CC3C(OC(O)C4CCCCC4)CC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 O=C1CCc2ncccc2C(=O)OCC2OC34CC2CC(OC(=O)c2ccccc2)C3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 COC(C)=O;CC(=O)OC;cC(=O)OC;c=O;cn(C)c;COC;COC(=O)C;cnc;CO IMPPAT3_PHYID010394 CID_101032512 [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24S,25S)-22,24-diacetyloxy-20-(acetyloxymethyl)-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate emarginatine e CID_101032512 CC(=O)OC[C@]12[C@@H](O)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1O)OC(=O)C)[C@@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]O)[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@][C@]6O[C@@][C@H][C@@H][C@H]%11O))OC=O)C))))[C@@H]5OC=O)C)))))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17-,18-,25+,27-,28+,29+,30-,31-,32-,36-,37-,38+,39-/m0/s1 LTLNQRCODBLXNO-OVVPZAMJSA-N CC1CCC(C(C)CC2CC3CCC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 OC1CCC(C(O)OC2CC3CCC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 COC(C)=O;CO;cC(=O)OC;c=O;cn(C)c;COC;CC(=O)OC;COC(=O)C;cnc IMPPAT3_PHYID010395 CID_44575688 [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24R,25R)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate emarginatine f CID_44575688 CHEMBL499746 ZINC000169358144 CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O CC=O)OC[C@@][C@@H]OC=O)cccccc6))))))))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@@H][C@H]%11OC=O)C))))O))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31-,33+,34+,35-,36-,37+,38+,43+,44-,45-,46+/m1/s1 RQZCESDGZDJIIK-QPSPWVOASA-N CC1CCC(C(C)CC2C3CC(C)CCC4CCCCC4C(C)CCC4CC5(CC4CCC5C2CC(C)C2CCCCC2)C3)CC1 OC1CCC(C(O)OC2C3CC45CC(CCC4C2OC(O)C2CCCCC2)C(COC(O)C2CCCNC2CCC(O)O3)O5)CN1 O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3C(OC(=O)c2ccccc2)C(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 COC(C)=O;cC(=O)OC;c=O;cn(C)c;COC;CC(=O)OC;CO;COC(=O)C;cnc IMPPAT3_PHYID010396 CID_6452921 Celacinnine celacinnine CID_6452921 CHEBI:132186 ZINC000014652469 O=C1NCCCN(CCCCN[C@@H](C1)c1ccccc1)C(=O)/C=C/c1ccccc1 O=CNCCCNCCCCN[C@@H]C%13)cccccc6))))))))))))C=O)/C=C/cccccc6 InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1 OROFOUPCOTVAJQ-NSFRLNINSA-N CC1CCCCC(C(C)CCC2CCCCC2)CCCCCC(C2CCCCC2)C1 OC1CC(C2CCCCC2)NCCCCN(C(O)CCC2CCCCC2)CCCN1 O=C1CC(c2ccccc2)NCCCCN(C(=O)C=Cc2ccccc2)CCCN1 CNC(=O)C;c/C=C/C(=O)N(C)C;CNC IMPPAT3_PHYID010397 CID_20056015 Gymnosporic acid gymnosporic acid|Gymnosporic acid CID_20056015 ZINC000255208989 OC(=O)[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C OC=O)[C@@H][C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 FEHZXRNYETYZHE-NZZSDUTASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;CO IMPPAT3_PHYID010398 CID_20056391 Wallichianic acid wallichianic acid|Wallichianic acid CID_20056391 ZINC000255208987 OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C OC=O)[C@H][C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 FEHZXRNYETYZHE-JPDMIGHKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;CO IMPPAT3_PHYID010399 CID_101967053 Wallichianol wallichianol|Wallichianol CID_101967053 ZINC000255221828 OC[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C OC[C@H][C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C InChI=1S/C30H52O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h19-25,31-32H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 JUBUMMPZVPLSDN-ULVCUVGISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID010400 CID_353084 Odolactone odolactone CID_353084 O=C1CCC2[C@]([C@H]1C)(C)CCC1[C@@]2(C)CC2OC(=O)C31C2(C)C1CC(C)(C)CC[C@@]1(CC3)C O=CCCC[C@][C@H]6C))C)CCC[C@@]6C)CCOC=O)C7C5C)CCCC)C)CC[C@@]6CC%10))C InChI=1S/C30H46O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18,20-23H,8-17H2,1-7H3/t18-,20?,21?,22?,23?,26+,27+,28-,29?,30?/m0/s1 OVNXMWUNMVCHDQ-BIRTUPNKSA-N CC1CCC2C(CCC3C2CC2CC(C)C34CCC3CCCCC3C24)C1 OC1CCC2C(CCC3C2CC2OC(O)C34CCC3CCCCC3C24)C1 O=C1CCC2C(CCC3C2CC2OC(=O)C34CCC3CCCCC3C24)C1 CC(=O)C;COC(=O)C IMPPAT3_PHYID010401 CID_441466 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)- gynocardin|Gynocardin CID_441466 CHEBI:5578 ZINC000004097526 OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C#N))C=C[C@@H][C@H]5O))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1 HASDUOHKNMHNJA-GDLVSTOPSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC#N;CC=CC IMPPAT3_PHYID010402 CID_101326879 Odollactone odollactone CID_101326879 O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)C[C@H]2OC(=O)[C@@]31[C@]2(C)[C@@H]1CC(C)(C)CC[C@@]1(CC3)C O[C@@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)C[C@H]OC=O)[C@]7[C@]5C)[C@@H]CCC)C)CC[C@@]6CC%10))C InChI=1S/C30H48O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 BFWNIUDCISBXQW-WQCKFZFRSA-N CC1CC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 OC1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 O=C1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 CO;COC(=O)C IMPPAT3_PHYID010403 CID_15226632 Isoodolide isoodolide CID_15226632 ZINC000238750042 CC1=C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H](CC2)[C@@](C)(CCC1)C(=O)OC3 CC=C[C@]C[C@H]5CC[C@H]6[C@@][C@H]CC%10))[C@@]C)CCC6)))C=O)OC6 InChI=1S/C20H28O2/c1-13-10-19-9-6-15-18(2)7-3-8-20(15,12-22-17(18)21)16(19)5-4-14(13)11-19/h10,14-16H,3-9,11-12H2,1-2H3/t14-,15-,16-,18-,19-,20+/m1/s1 LZYWCFJWIAXXKP-NGIBWZRKSA-N CC1CCC23CCCC1C2CCC12CCC(CCC13)C2 OC1OCC23CCCC1C2CCC12CCC(CCC13)C2 O=C1OCC23CCCC1C2CCC12C=CC(CCC13)C2 CC(=CC)C;COC(=O)C IMPPAT3_PHYID010404 CID_10423704 Columbinic acid isolinolenic acid CID_10423704 ZINC000038816279 SCHEMBL6112697 CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)O CCCCC/C=C\C/C=C\CC/C=C/CCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13+ HXQHFNIKBKZGRP-OXXZWVFOSA-N C/C=C\C;C/C=C/C;CC(=O)O IMPPAT3_PHYID010405 CID_73148 Einecs 255-532-8 gypenoside liii CID_73148 SCHEMBL19875636 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(O[C@@H]2O[C@H](COC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5CO[C@@H]O[C@H]COCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46?,47-,48-,49-,51-,52+,53+,54?/m0/s1 GZYPWOGIYAIIPV-NGBMAODDSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;COC(C)OC;CC=C(C)C IMPPAT3_PHYID010406 CID_92132407 Gypenoside I gypenoside i|Gypenoside I|gypenoside l CID_92132407 OC[C@H]1O[C@@H](OC2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5CO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31(84-55)23-78-51-46(74)41(69)36(64)25(3)80-51/h11,25-55,61-77H,10,12-23H2,1-9H3/t25-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50?,51-,52-,53+,54+,55+,57+,58-,59-,60?/m1/s1 VNUGYONVKHBAOG-BDLATJNDSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;C[C@H](OC)OC;CC=C(C)C IMPPAT3_PHYID010407 CID_46887681 Gynostemma Extract gypenoside ix|gypenoside lix|gypenoside lx CID_46887681 ZINC000245240534 MolPort-016-633-328 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 ZTQSADJAYQOCDD-HUGMCNGHSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010408 CID_11679800 Gypenoside VIII ginsenoside rd|Ginsenoside Rd|gypenoside lviii CID_11679800 CHEMBL473659 CHEBI:67988 ZINC000253387933 WB232T95AV SCHEMBL669260 MolPort-044-562-390 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 RLDVZILFNVRJTL-IWFVLDDISA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010409 CHEMSPIDER_10142374 Gypenoside LXXII Gypenoside LXXII OC[C@H]1O[C@@H](O[C@](C2CC[C@@]3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]CCC[C@@]C5CO)CCC6C)CCCC6CO))CCCC6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H82O18/c1-22(2)10-9-14-47(8,66-43-40(60)36(56)33(53)26(19-49)63-43)24-11-15-46(7)31(24)25(51)18-29-45(46,6)16-12-28-44(4,5)30(13-17-48(28,29)21-50)65-42-39(59)37(57)34(54)27(64-42)20-61-41-38(58)35(55)32(52)23(3)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24?,25?,26-,27-,28?,29?,30?,31?,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,45?,46-,47+,48?/m1/s1 ZVPGJILNRVROHY-GJXXUHRJSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7)C6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010410 CHEMSPIDER_10142375 Gypenoside LXXIII Gypenoside LXXIII OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCO)CCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24?,25?,26?,27-,28-,29?,30?,31-,32-,33-,34-,35+,36+,37-,38-,39-,40?,41-,42+,43+,45?,46?,47?,48?/m1/s1 OYQJMHPQZBESFW-XFBVALSNSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010411 CHEMSPIDER_10142377 Gypenoside LXXIX Gypenoside LXXIX OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1 YRUYJWYBNXTLOE-FEBSBVFDSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010412 CID_86289140 Gypenoside LXXV gypenoside lxxv|Gypenoside LXXV CID_86289140 CHEBI:77156 ZINC000096095536 MolPort-047-544-185 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 YIYRCZFIJNGYOG-QINBLQPGSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID010413 CHEMSPIDER_10142379 Gypenoside LXXVI Gypenoside LXXVI OC[C@H]1O[C@@H](OC(C2CCC3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC5CO)CCC6C)CCCC6CO))CCCC6C)C))O)))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O9/c1-20(2)9-8-13-35(7,45-31-30(43)29(42)28(41)23(18-37)44-31)21-10-14-34(6)27(21)22(39)17-25-33(34,5)15-11-24-32(3,4)26(40)12-16-36(24,25)19-38/h9,21-31,37-43H,8,10-19H2,1-7H3/t21?,22?,23-,24?,25?,26?,27?,28-,29+,30-,31+,33?,34?,35?,36?/m1/s1 LXXFDFNZMAGSJN-NTKQMGMFSA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID010414 CHEMSPIDER_10142380 Gypenoside LXXVII Gypenoside LXXVII CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C CC=CCCCCCCCC5CO)CCC6C)CCCC6CCCC6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C InChI=1S/C40H68O12/c1-20(2)9-8-14-40(7,52-36-34(48)32(46)31(45)27(51-36)19-50-35-33(47)30(44)26(42)18-49-35)23-13-16-39(6)29(23)25(41)17-24-21-10-11-28(43)37(3,4)22(21)12-15-38(24,39)5/h9,21-36,41-48H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,26-,27-,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?/m1/s1 IIDBNUSXRHVSNX-DCOCDZISSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CC=C(C)C;CO[C@H](C)OC;CO;CO[C@@H](C)OC IMPPAT3_PHYID010415 CHEMSPIDER_10142364 Gypenoside LXXVIII Gypenoside LXXVIII CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CC(O)C(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C CC=CCCCCCCCC5CO)CCC6C)CCCC6C)CCO)CC6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26?,27?,28?,29+,30-,31+,32-,33-,34?,35-,36+,38?,39?,40?,41?/m1/s1 OEMQITJTOWBBPI-RCTDEXEISA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@H](C)OC;CC=C(C)C;CO[C@H](C)OC;CO IMPPAT3_PHYID010416 CHEMSPIDER_10142383 Gypenoside VII Gypenoside VII CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)C)C CC=CCCCCCCCC5CO)CCC6C)CCCC6C)CCCC6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))C)))))C InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(67)41(63)37(59)29(73-49)22-69-47-43(65)39(61)35(57)25(4)71-47)26-13-18-53(9)33(26)27(55)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)74-48-44(66)40(62)36(58)28(72-48)21-68-46-42(64)38(60)34(56)24(3)70-46/h12,24-49,55-67H,11,13-22H2,1-10H3/t24-,25-,26?,27?,28-,29-,30?,31?,32?,33?,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,51?,52?,53?,54?/m1/s1 PTKYVVJAAYISRE-VXOMVRQYSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCC(COC7CCCCO7)O6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCC(COC7CCCCO7)O6)CC5CCC43)O2)OC1 CC=C(C)C;CO;CO[C@@H](C)OC IMPPAT3_PHYID010417 CHEMSPIDER_10142384 Gypenoside XIII Gypenoside XIII CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)C)C CC=CCCCCCCCC5CO)CCC6C)CCCC6C)CCCC6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))C)))))C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27?,28?,29?,30+,31-,32-,33-,34-,35+,36+,38?,39?,40?,41?/m1/s1 YNBYFOIDLBTOMW-MUNBJAMOSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@H](C)OC;CC=C(C)C;CO IMPPAT3_PHYID010418 CID_16007240 Gypenoside XLIX gypenoside xlix CID_16007240 MolPort-027-720-872 OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C=O))CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))))))C)))))CCC=CC)C)))))O))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 AFEVCSJFNQWWDF-AZFNEDKCSA-N C1CCC(CCCC2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=O;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID010419 CID_10100634 Ombuoside ombuoside|Ombuoside CID_10100634 ZINC000150371913 MolPort-039-338-526 COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OC COcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))OC InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-15(40-3)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1 VVSFMIXQNYRGMG-BDAFLREQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cOC;CO;cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID010420 CID_441925 Gypenoside XXV gypenoside-xxv CID_441925 CHEBI:5579 OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C=O))CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))CCC=CC)C)))))O))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-/m1/s1 KHPWSKNLAFECBO-NSMVKXLTSA-N C1CCC(CCCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=O;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID010421 CID_6918773 Phanoside phanoside CID_6918773 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC[C@@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@@H](O[C@H]2O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@H]6O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)C))CC[C@@]C6CC[C@@H][C@@]6C)CC[C@@H]5[C@@]O)C[C@@H]O[C@H]5O)))C=CC)C))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H78O17/c1-21(2)17-23-18-47(57,42(56)60-23)25-11-15-45(7)24(25)9-10-29-44(6)14-13-30(43(4,5)28(44)12-16-46(29,45)8)62-41-38(64-39-35(54)33(52)31(50)22(3)59-39)37(26(49)20-58-41)63-40-36(55)34(53)32(51)27(19-48)61-40/h17,22-42,48-57H,9-16,18-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28?,29?,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,44+,45-,46-,47+/m1/s1 QPVFDQPDNPJKSV-WBQLDLOFSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C(C6CCCC6)CCC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@H](C)OC;CO[C@@H](O)C;CC(C)=CC IMPPAT3_PHYID010422 CID_102148101 Gyroamericine gyroamericine|Gyroamericine CID_102148101 ZINC000085772799 COc1c(O)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C COccO)cccc6Occcccc6OC))))CCN[C@@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6OC)))))))))cc6))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)16-22-6-9-26(10-7-22)44-33-18-23(8-11-31(33)41-3)17-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 JIGFMOPXEDLMPQ-FQLXRVMXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID010423 CID_175902 Gyrocarpine gyrocarpine|Gyrocarpine CID_175902 CHEBI:5582 ZINC000030726900 COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)O)C COcccCCN[C@@H]c6cc%10OcccCCN[C@@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6OC)))O)))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 VXPVPAHQYCJDTP-URLMMPGGSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID010424 CID_190388 Gyrocarpusine Gyrocarpusine CID_190388 ZINC000085828081 COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)O)C COcccCCN[C@H]c6cc%10OcccCCN[C@@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6OC)))O)))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 VXPVPAHQYCJDTP-FQLXRVMXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID010425 CID_442341 Pycnamine pycnamine CID_442341 CHEMBL507540 CHEBI:8651 ZINC000030726949 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C COccOC))cccc6Occcccc6OC))))CCN[C@@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6O))))))))cc6))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 DFOCUWZXJBAUSQ-FQLXRVMXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID010426 CID_160472 Lycorenine lycorenine|Lycorenine CID_160472 CHEMBL4208558 CHEBI:6599 ZINC000004097650 MolPort-020-005-721 COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)O[C@@H](c2cc1OC)O COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))O[C@@H]c6cc%10OC)))))O InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1 VHYYSQODIQWPDO-PILAGYSTSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)COC1CCC3CCNC3C12 C1=C2CCNC2C2c3ccccc3COC2C1 cOC;CC=C(C)C;CN(C)C;c[C@@H](O)OC IMPPAT3_PHYID010427 CID_442514 Haematoxylin hematoxylin|haematoxylin CID_442514 CHEMBL477197 CHEBI:5601 ZINC000000155806 YKM8PY2Z55 SCHEMBL19654 MolPort-002-507-295 Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O OcccC[C@@][C@H]c5cc9O))))cccccc6OC%10)))O))O))))))O InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1 WZUVPPKBWHMQCE-XJKSGUPXSA-N C1CCC2C(C1)CCC1CC3CCCCC3C12 C1CCC2C(C1)CC1COC3CCCCC3C12 c1ccc2c(c1)CC1COc3ccccc3C21 cO;cOC;CO IMPPAT3_PHYID010428 CID_15081175 Hematoxylol hematoxylol a CID_15081175 CHEMBL475940 ZINC000015266295 O=C1COc2c(-c3c(C1)cc(O)c(c3)O)ccc(c2O)O O=CCOcc-ccC8)ccO)cc6)O))))))cccc6O))O InChI=1S/C15H12O6/c16-8-3-7-4-12(18)13(19)5-10(7)9-1-2-11(17)14(20)15(9)21-6-8/h1-2,4-5,17-20H,3,6H2 LEPIYKZUVABWRZ-UHFFFAOYSA-N CC1CCC2CCCCC2C2CCCCC2C1 OC1COC2CCCCC2C2CCCCC2C1 O=C1COc2ccccc2-c2ccccc2C1 CC(=O)C;cOC;cO IMPPAT3_PHYID010429 CID_160529 alpha-Kosin kosin, alpha|α-kosin|alpha-kosin CID_160529 CHEBI:10285 SCHEMBL4742767 COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC COccC)cO)ccc6C=O)CC)C))))O))CccO)cC)ccc6O))C=O)CC)C))))OC InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 KPKGKOASFCAMGD-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cOC;cO;cC(C)=O IMPPAT3_PHYID010430 CID_3083701 Kosotoxin kosotoxin|Kosotoxin CID_3083701 COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)CC1(C)C(=C(C)C(=C(C1=O)C(=O)C(C)C)O)O COccC)cO)ccc6C=O)CC)C))))O))CCC)C=CC)C=CC6=O))C=O)CC)C))))O)))O InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(27)11(3)4/h10-11,28-31H,9H2,1-8H3 WJMWQOAVNBMCKR-UHFFFAOYSA-N CC1CCCCC1CC1CCCCC1 OC1CCCCC1CC1CCCCC1 O=C1C=CC=CC1Cc1ccccc1 CC(=O)C1=C(O)C(C)=C(O)CC1=O;cOC;cO;cC(C)=O IMPPAT3_PHYID010431 CID_160914 Protokosin protokosin|Protokosin CID_160914 ZINC000085810421 COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(Cc2c(O)c(C)c(c(c2OC)C(=O)C(C)C)OC)c(c(c1O)C(=O)C(C)C)O COccC)cO)ccc6C=O)CC)C))))O))CccO)cCccO)cC)ccc6OC)))C=O)CC)C))))OC)))))))ccc6O))C=O)CC)C))))O InChI=1S/C37H46O12/c1-14(2)26(38)23-32(44)20(12-19-29(41)17(7)35(47-9)24(34(19)46)27(39)15(3)4)31(43)21(33(23)45)13-22-30(42)18(8)36(48-10)25(37(22)49-11)28(40)16(5)6/h14-16,41-46H,12-13H2,1-11H3 KZRUJLHMLWGQQL-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 cC(C)=O;cOC;cO IMPPAT3_PHYID010432 CID_20054950 beta-Kosin beta-kosin CID_20054950 COc1c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)O)c(O)c(c(c1C(=O)C(C)C)OC)C COccCccO)cC)ccc6O))C=O)CC)C))))O))))))cO)ccc6C=O)CC)C))))OC)))C InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)12(5)20(28)14(23(16)31)9-15-21(29)13(6)24(32-7)17(25(15)33-8)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 QALUILGJCJXZMW-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cOC;cO;cC(C)=O IMPPAT3_PHYID010433 CID_11711453 (+)-Lyoniresinol (+)-lyoniresinol|lyoniresinol.(+)-|lyoniresinol CID_11711453 CHEMBL455365 CHEBI:68168 ZINC000005410561 MolPort-035-706-052 OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)OC)))O)))))))OC)))O InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 ZDVZKBOFCHOPLM-SUNYJGFJSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 CO;cOC;cO IMPPAT3_PHYID010434 CHEMSPIDER_26233587 10-Deoxycordifoline 10-deoxycordifoline|10-deoxycordifoline OC[C@H]1O[C@@H](O[C@@H]2OC=C(C([C@H]2C=C)Cc2nc(cc3c2[nH]c2c3cccc2)C(=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CC[C@H]6C=C)))Ccncccc6[nH]cc5cccc6))))))))))C=O)O)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14?,20-,22-,23+,24-,27+,28+/m1/s1 APMZCJQXEGDAIT-CUJDXFFSSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(Cc2nccc3c2[nH]c2ccccc23)CC(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;cnc;c[nH]c;cC(=O)O IMPPAT3_PHYID010435 CID_441972 Adifoline adifoline|adifoline CID_441972 CHEBI:2488 ZINC000030726744 COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1Cc1nc(cc3c1n([C@@H]2C)c1c3cc(cc1)O)C(=O)O)O COC=O)C=CO[C@@H][C@H][C@@H]6Ccncccc6n[C@@H]%11C))cc5cccc6))O)))))))))C=O)O))))))))O InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1 DJWXVEDJWPDUBQ-DEALGVFLSA-N C1CCC2CC3C4CCCCC4C4CCCC(CC2C1)C43 C1CCC2C(C1)C1CCNC3CC4CCOCC4CN2C31 C1=CC2Cc3nccc4c5ccccc5n(c34)CC2CO1 COC(=O)C1=CO[C@H](O)CC1;cnc;cn(c)C;cO;cC(=O)O IMPPAT3_PHYID010436 CID_21593932 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-6-hydroxy-9H-pyrido[3,4-b]indole-3-carboxylic acid cordifoline CID_21593932 ZINC000044351601 C=C[C@H]1[C@@H](OC=C([C@H]1Cc1nc(cc2c1[nH]c1c2cc(cc1)O)C(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6Ccncccc6[nH]cc5cccc6))O)))))))))C=O)O)))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H30N2O12/c1-3-12-13(7-18-21-15(8-19(29-18)25(36)37)14-6-11(32)4-5-17(14)30-21)16(26(38)39-2)10-40-27(12)42-28-24(35)23(34)22(33)20(9-31)41-28/h3-6,8,10,12-13,20,22-24,27-28,30-35H,1,7,9H2,2H3,(H,36,37)/t12-,13+,20-,22-,23+,24-,27+,28+/m1/s1 HFPKTEZZZRPDQU-FAEAJWQNSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(Cc2nccc3c2[nH]c2ccccc23)CC(OC2CCCCO2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cnc;c[nH]c;cO;cC(=O)O;CO IMPPAT3_PHYID010437 CID_11417464 5,7-Dihydroxy-3,3',4',5'-tetramethoxyflavone 5,7-dihydroxy-3,3',4',5'-tetramethoxyflavone|5,7-dihydroxy-3,3',4',5'-tetramethoxyflavone CID_11417464 CHEMBL189626 CHEBI:146139 ZINC000014436790 MolPort-003-804-008 COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O COccOC))cccc6OC))))cocccO)ccc6c=O)c%10OC)))))O InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3 YSXLGTWJLNLXKQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID010438 CID_21723831 methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate cadambine CID_21723831 ZINC000143329710 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H]2CN4[C@](O2)(C3)c2[nH]c3c(c2CC4)cccc3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]CN[C@]O5)C7)c[nH]ccc5CC9)))cccc6))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1 OVRROYYXOBYCSR-QUXSSVLGSA-N C1CCC(CC2CCCC3CC45CC(CC4CCC4C6CCCCC6CC45)C23)CC1 C1CCC(OC2OCCC3CC45OC(CN4CCC4C6CCCCC6NC45)C32)OC1 C1=CC2CC34OC(CN3CCc3c4[nH]c4ccccc34)C2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c[C@]1(C)OCCN1C;c[nH]c IMPPAT3_PHYID010439 CID_42607904 Naringenin 5-O-neohesperidoside naringenin-5-o-neohesperidoside CID_42607904 OCC1OC(Oc2cc(O)cc3c2C(=O)CC(O3)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOcccO)ccc6C=O)CCO6)cccccc6))O)))))))))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-7,10,15,18,20-30,32-36H,8-9H2,1H3 MWQGOZLFAPRRTD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3OCCCC3OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3OCCCC3OC3CCCCO3)c21 CO;COC(C)OC;cOC(C)OC;cO;cC(=O)C;cOC IMPPAT3_PHYID010440 CID_14236613 Apiosylskimmin adicardin CID_14236613 CHEMBL1719219 ZINC000031157867 MolPort-006-668-333 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]Occcccc6)oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 SXPBJYHKMRWZNA-ZITSYKRSSA-N CC1CCC2CCC(CC3CCCC(CCC4CCCC4)C3)CC2C1 OC1CCC2CCC(OC3CCCC(COC4CCCO4)O3)CC2O1 O=c1ccc2ccc(OC3CCCC(COC4CCCO4)O3)cc2o1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID010441 CID_5271551 5,7-Dimethoxy-4'-hydroxyflavanone 5,7-dimethoxy-4'-hydroxy flavanone|5,7-dimethoxy-4'-hydroxy flavanone|Flavanone, 5,7-dimethoxy-4'-hydroxy CID_5271551 CHEMBL2299039 SCHEMBL5085603 MolPort-009-753-645 COc1cc2OC(CC(=O)c2c(c1)OC)c1ccc(cc1)O COcccOCCC=O)c6cc%10)OC))))))cccccc6))O InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 REBBZOCNEVVAPX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID010442 CID_14539318 Ellipticol ellipticol|Ellipticol CID_14539318 CHEMBL3093477 ZINC000014764542 COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)cc(c1)OC COcccO)ccc6)occc6=O))cOC))ccc6)OC InChI=1S/C16H14O6/c1-19-8-4-10(17)14-12(6-8)22-13-7-9(20-2)5-11(21-3)15(13)16(14)18/h4-7,17H,1-3H3 JBSFSRSYBUWRRZ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID010443 CID_14539320 Ellipticoside ellipticoside|Ellipticoside CID_14539320 ZINC000238772635 COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(OC)cc(c1)OC COcccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)occc6=O))cOC))ccc6)OC InChI=1S/C27H32O15/c1-35-10-4-13(37-3)18-14(5-10)40-15-6-11(36-2)7-16(19(15)22(18)31)41-27-25(34)23(32)21(30)17(42-27)9-39-26-24(33)20(29)12(28)8-38-26/h4-7,12,17,20-21,23-30,32-34H,8-9H2,1-3H3/t12-,17-,20+,21-,23+,24-,25-,26+,27-/m1/s1 OGLPIRORSJERDB-LEUKHICBSA-N CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21 OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21 O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 cOC;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;coc IMPPAT3_PHYID010444 CID_6426908 Xanthone, 1-hydroxy-2,3,7-trimethoxy- xanthone, 1-hydroxy-2,3,7-trimethoxy|1-hydroxy,2,3,7-trimethoxyxanthone CID_6426908 ZINC000014764156 COc1ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)OC)OC COcccccc6)c=O)cco6)cccc6O))OC)))OC InChI=1S/C16H14O6/c1-19-8-4-5-10-9(6-8)14(17)13-11(22-10)7-12(20-2)16(21-3)15(13)18/h4-7,18H,1-3H3 QZDLNSHJLNXZEJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID010445 CID_5318358 1-Hydroxy-2,3,4,7-tetramethoxyxanthone 1-hydroxy-2,3,4,7-tetramethoxyxanthone CID_5318358 ZINC000014648847 MolPort-027-836-472 COc1ccc2c(c1)c(=O)c1c(o2)c(OC)c(c(c1O)OC)OC COcccccc6)c=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3 MIPXRVRWIMVNPA-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID010446 CID_5318357 9H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy- 1-hydroxy-2,3,4,5-tetramethoxyxanthone CID_5318357 SCHEMBL18240048 COc1c(OC)c2oc3c(OC)cccc3c(=O)c2c(c1OC)O COccOC))coccOC))cccc6c=O)c%10cc%14OC)))O InChI=1S/C17H16O7/c1-20-9-7-5-6-8-11(18)10-12(19)15(21-2)17(23-4)16(22-3)14(10)24-13(8)9/h5-7,19H,1-4H3 ZHOIDKZROFMQSS-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID010447 CID_5318372 1-Hydroxy-2,3,5-trimethoxyxanthen-9-one 1-hydroxy,2,3,5-trimethoxyxanthone CID_5318372 ZINC000014764110 SCHEMBL18240045 MolPort-039-063-550 COc1cc2oc3c(OC)cccc3c(=O)c2c(c1OC)O COcccoccOC))cccc6c=O)c%10cc%14OC)))O InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3 FFVKXGZKJBHJMS-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID010448 CID_10975943 (2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol halosaline|Halosaline CID_10975943 ZINC000015266836 CCC[C@H](C[C@H]1CCCCN1)O CCC[C@H]C[C@H]CCCCN6)))))))O InChI=1S/C10H21NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h9-12H,2-8H2,1H3/t9-,10-/m1/s1 UNJGJWVJJMZDOT-NXEZZACHSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID010449 CHEMSPIDER_10202297 Palmirine palmirine COc1ccc2c(c1)[C@]1(CCN3[C@H]1C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC)C(=O)N2 COcccccc6)[C@]CCN[C@H]5C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC))))))))))))))C=O)N5 InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-8-13(27-2)4-5-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1 HSEWZVYXOFZIMV-IHGKUHQXSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 cOC;CN(C)C;COC(=O)C(=COC)C;cNC(=O)C IMPPAT3_PHYID010450 CID_10429112 Uncarine c pteropodine|Pteropodine CID_10429112 CHEMBL1449034 CHEBI:81203 ZINC000008829465 W24PZJ9QRZ COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1 JMIAZDVHNCCPDM-QLMFUGSGSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID010451 CID_102094751 Rumberine rumberine|Rumberine CID_102094751 ZINC000238768965 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cc(O)cc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5ccO)cc6))))))))))))))))C InChI=1S/C21H24N2O5/c1-11-14-9-23-6-5-21(16-7-12(24)3-4-17(16)22-20(21)26)18(23)8-13(14)15(10-28-11)19(25)27-2/h3-4,7,10-11,13-14,18,24H,5-6,8-9H2,1-2H3,(H,22,26)/t11-,13-,14-,18-,21-/m0/s1 WDOSCDMZYXDQLB-NPJJOBTJSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C;cO IMPPAT3_PHYID010452 CID_168985 Speciophylline speciophylline|uncarine d|Speciophylline CID_168985 CHEBI:81204 ZINC000006066951 ET6RF2PE1P COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1 JMIAZDVHNCCPDM-ZUNJVLJPSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID010453 CID_9885603 Isopteropodine isopteropodine|Isopteropodine CID_9885603 CHEMBL562222 CHEBI:81205 ZINC000004995167 J9IZ1U593L COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1 JMIAZDVHNCCPDM-PFDNRQJHSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID010454 CID_5032 Racephedrine 1-ephedrine CID_5032 CHEMBL279157 SCHEMBL4369 CNC(C(c1ccccc1)O)C CNCCcccccc6))))))O))C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;CO IMPPAT3_PHYID010455 CID_42607841 Haplanthin haplanthin|Haplanthin CID_42607841 CHEBI:166611 OCC1OC(Oc2ccccc2C2CC(=O)c3c(O2)cc(cc3O)OC)C(C(C1O)O)O OCCOCOcccccc6CCC=O)ccO6)cccc6O)))OC))))))))))))))))CCC6O))O))O InChI=1S/C22H24O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3 MSNZOIOBTIHJTL-UHFFFAOYSA-N CC1CC(C2CCCCC2CC2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12 O=C1CC(c2ccccc2OC2CCCCO2)Oc2ccccc21 CO;cOC(C)OC;cC(=O)C;cOC;cO IMPPAT3_PHYID010456 CAS_17093-54-8 (+)-Mopanol (+)-mopanol Oc1ccc2c(c1)O[C@H]1[C@H]([C@@H]2O)OCc2c1ccc(c2O)O Occcccc6)O[C@H][C@H][C@@H]6O))OCcc6cccc6O))O InChI=1S/C16H14O6/c17-7-1-2-9-12(5-7)22-15-8-3-4-11(18)13(19)10(8)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15-,16+/m1/s1 AQPFFYOIRKEBDI-OAGGEKHMSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2OC3C(CC2C1)OCC1CCCCC13 c1ccc2c(c1)CC1OCc3ccccc3C1O2 cO;cOC;CO;COC IMPPAT3_PHYID010457 CID_10185 (2r)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4h-chromen-4-one (+)-taxifolin|(+)taxifolin CID_10185 CHEMBL1492383 SCHEMBL7628142 Oc1cc2O[C@H](c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O OcccO[C@H]cccccc6)O))O)))))CC=O)c6cc%10)O))))O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1 CXQWRCVTCMQVQX-YSSOQSIOSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID010458 CID_125232 5-Methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid perforatic acid|Perforatic acid CID_125232 CHEMBL2164949 COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C(=O)O COcccOCC)C)C=Cc6cc%10c=O)cco6)C=O)O InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19) CYENPHRRKQQAOP-UHFFFAOYSA-N CC1CCCC2C1CCC1CCCCC12 OC1CCOC2C1CCC1OCCCC12 O=c1ccoc2c3c(ccc12)OCC=C3 cOC;cC=CC;c=O;coc;cC(=O)O IMPPAT3_PHYID010459 CID_71359694 7-(2-Octylcyclopropyl)heptanoic acid dihydromalvalic acid|dihydromalvalic acid (9,10-methylene hexadecanoic acid) CID_71359694 CCCCCCCCC1CC1CCCCCCC(=O)O CCCCCCCCCCC3CCCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) FSTZKYGQVCLPSX-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CC(=O)O IMPPAT3_PHYID010460 CID_441968 5-O-Methylalloptaeroxylin perforatin a|Perforatin A CID_441968 CHEMBL2164965 CHEBI:2108 COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C COcccOCC)C)C=Cc6cc%10c=O)cco6)C InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3 KADZFFQFRJPWDH-UHFFFAOYSA-N CC1CCCC2C1CCC1CCCCC12 OC1CCOC2C1CCC1OCCCC12 O=c1ccoc2c3c(ccc12)OCC=C3 cOC;cC=CC;c=O;coc IMPPAT3_PHYID010461 CHEMSPIDER_10264225 Kizuta saponin k5 Kizuta saponin K5 OC[C@H]1O[C@@H](OC/C(=C/CC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CCC(=O)C3(C)C)O)C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/CC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CCC=O)C6C)C)))))))O))))))))C)))))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H60O9/c1-20(19-44-31-29(42)28(41)27(40)24(18-37)45-31)9-8-14-36(7,43)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(39)32(2,3)30(33)23(38)17-35(25,34)6/h9,21-25,27-31,37-38,40-43H,8,10-19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25-,27-,28+,29-,30+,31-,33-,34-,35-,36+/m1/s1 YUYLKGRIDRPXJH-QUEFFWPASA-N CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCCCC5)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCCCO5)C4CCC23)C1 O=C1CCC2C(CCC3C4CCC(CCCC=CCOC5CCCCO5)C4CCC23)C1 CO;CO[C@@H](C)OC;C/C=C(/C)C;CC(=O)C IMPPAT3_PHYID010462 CID_441929 beta-Hederin beta-hederin CID_441929 CHEMBL502407 CHEBI:10419 ZINC000085507930 SCHEMBL22761642 MolPort-039-338-162 O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@H]CO[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1 IBAJNOZMACNWJD-HVUPOBLPSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;CO[C@@H](OC)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID010463 CID_21626480 Hederasaponin B hederasaponin b CID_21626480 CHEMBL506880 SCHEMBL2996335 MolPort-027-720-875 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 NVSLBOBPSCMMSO-BVLVEXITSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID010464 CID_171596 Cussonoside A cussonoside a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nChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1 YGSBJLPWANWGED-HYXYOFMCSA-N CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID010465 CID_14101171 HN-saponin F hn saponin f CID_14101171 ZINC000255271134 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 UCVNVSOIAFGLPL-UUWFFIQNSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC)C;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID010466 CID_12067184 Hedychenone hedychenone|Hedychenone CID_12067184 CHEMBL450467 ZINC000015167729 MolPort-035-705-928 CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C CC=CC=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1 MXTCKNHXBBXULO-ZJDHVTHPSA-N CC1CCC(CCC2CCCC2)C2CCCCC12 OC1CCC(CCC2CCOC2)C2CCCCC12 O=C1C=CC(C=Cc2ccoc2)C2CCCCC12 CC(=CC(=O)C)C;c/C=C/C;coc IMPPAT3_PHYID010467 CID_24851535 Coronarin A coronarin a CID_24851535 CHEMBL64407 ZINC000026163116 MolPort-035-705-812 C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C C=C[C@@H]O)C[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1 RHCBUXSXDFNUAG-UDMCIFMYSA-N CC1CCC2CCCCC2C1CCC1CCCC1 CC1CCC2CCCCC2C1CCC1CCOC1 C=C1CCC2CCCCC2C1C=Cc1ccoc1 C=C(C)C;CO;c/C=C/C;coc IMPPAT3_PHYID010468 CID_20055834 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde coronarin b CID_20055834 MolPort-035-705-913 O=CC1=CC(OOC(C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C O=CC=CCOOCC7)O))))[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15?,16-,17?,18+,20-/m0/s1 FTQNGEYQJGYGFY-BRMFVYFYSA-N CC1CCC2CCCCC2C1C1CCCCCC1 CC1CCC2CCCCC2C1C1CCCCOO1 C=C1CCC2CCCCC2C1C1C=CCCOO1 CC=C(C=O)C;COOC(O)C;C=C(C)C IMPPAT3_PHYID010469 CID_52947374 Coronarin C coronarin c CID_52947374 CHEMBL1288154 OC1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C OCOC=O)C=C5)CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1 RNPDONJEBKWTIQ-SEVYOHKTSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CCC1=CCOC1=O CC1=CC(O)OC1=O;C=C(C)C IMPPAT3_PHYID010470 CID_71595339 (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one coronarin d CID_71595339 CHEMBL4535598 MolPort-035-705-919 OC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 OCOC=O)/C=C/C[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))/C5 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17?,20+/m0/s1 DYYYQLXAGIXUGM-JQFPLDQISA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O C/C=C1\CC(O)OC1=O;C=C(C)C IMPPAT3_PHYID010471 CID_9971144 Coronarin E coronarin e|coronarin E|coronarin E|Coronarin E CID_9971144 CHEMBL109252 ZINC000015167693 MolPort-039-052-402 C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C C=CCC[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1 QXVXYNOIXUIXBI-NDLVVHCESA-N CC1CCC2CCCCC2C1CCC1CCCC1 CC1CCC2CCCCC2C1CCC1CCOC1 C=C1CCC2CCCCC2C1C=Cc1ccoc1 C=C(C)C;c/C=C/C;coc IMPPAT3_PHYID010472 CID_71550939 (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one isocoronarin d|isocoronarin d [(+)-14β-hydroxyllabda-8(17), 12-dieno-16,15-lactone] CID_71550939 MolPort-035-705-922 C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1\C(O)COC1=O)(C)CCCC2(C)C C=CCC[C@@H][C@][C@H]6C/C=C\CO)COC\5=O)))))))))C)CCCC6C)C InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1 WCYYIFXENZTEHA-AIWPHDBSSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O C=C(C)C;C/C=C1\CCOC1=O;CO IMPPAT3_PHYID010473 CID_12566815 Methyl epijasmonate methyl epijasmonate CID_12566815 ZINC000005447652 SCHEMBL14446207 CC/C=C/C[C@@H]1[C@@H](CCC1=O)CC(=O)OC CC/C=C/C[C@@H][C@@H]CCC5=O))))CC=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1 GEWDNTWNSAZUDX-BXXZLRJFSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C/C;CC(=O)C;COC(C)=O IMPPAT3_PHYID010474 CID_13587 3-Methylfuran 3-methylfuran CID_13587 CHEBI:172946 ZINC000001580392 5R72A0440N SCHEMBL33265 MolPort-019-910-356 Cc1cocc1 Cccocc5 InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 KJRRQXYWFQKJIP-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID010475 CID_29339 2-Methylbutyronitrile 2-methylbutyronitrile CID_29339 CHEBI:61669 R5Y900M14U SCHEMBL26868 MolPort-001-783-994 CC(C#N)CC CCC#N))CC InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 RCEJCSULJQNRQQ-UHFFFAOYSA-N CC#N IMPPAT3_PHYID010476 CID_12244 Isovaleronitrile isovaleronitrile CID_12244 CHEMBL3186839 ZINC000001683104 N2G72X091L SCHEMBL57648 MolPort-003-929-782 CC(CC#N)C CCCC#N)))C InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 QHDRKFYEGYYIIK-UHFFFAOYSA-N CC#N IMPPAT3_PHYID010477 CHEMSPIDER_61052077 3-Methylene-7-methyl-1,6-octadien-4-ol 3-methylene-7-methyl-1,6-octadien-4-ol C=CC(=C)C(CC=C(C)C)O C=CC=C)CCC=CC)C))))O InChI=1S/C10H16O/c1-5-9(4)10(11)7-6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3 OQFFKVBVSAKEGI-UHFFFAOYSA-N C=CC(=C)C;CC=C(C)C;CO IMPPAT3_PHYID010478 CID_103653 2-Methylbutyl benzoate 2-methyl-butyl-benzoate|2-methylbutyl benzoate CID_103653 SCHEMBL442774 CCC(COC(=O)c1ccccc1)C CCCCOC=O)cccccc6)))))))))C InChI=1S/C12H16O2/c1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 PYZHESNNAPENLQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID010479 CID_6427970 Methyl (+)-7-isojasmonate methyl epi-jasmonate CID_6427970 CHEMBL2272534 CHEBI:25242 ZINC000004975334 SCHEMBL1302100 CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)OC CC/C=C\C[C@H][C@H]CCC5=O))))CC=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 GEWDNTWNSAZUDX-KWKBKKAHSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C\C;CC(=O)C;COC(C)=O IMPPAT3_PHYID010480 CID_7771 2,4-Dimethylphenol 2,4-dimethylphenol CID_7771 CHEMBL29878 CHEBI:34241 ZINC000001672873 5OD803C081 SCHEMBL92167 MolPort-001-794-311 Cc1ccc(c(c1)C)O Ccccccc6)C))O InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 KUFFULVDNCHOFZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID010481 CID_5314058 4-Methyl-trans-beta-methylstyrene 4-propenylphenol CID_5314058 ZINC000079185680 SCHEMBL272755 C/C=C/c1ccc(cc1)C C/C=C/cccccc6))C InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3-8H,1-2H3/b4-3+ LSMSSYSRCUNIFX-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C IMPPAT3_PHYID010482 CID_7958 Diisobutyl ketone 2,6-dimethyl-4-heptanone CID_7958 CHEMBL3182186 CHEBI:89195 ZINC000001706746 V52W30H1BU SCHEMBL36990 MolPort-001-793-397 CC(CC(=O)CC(C)C)C CCCC=O)CCC)C)))))C InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 PTTPXKJBFFKCEK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010483 CID_12203 4-Decanone 4-decanone CID_12203 ZINC000002034322 502V1W8KD4 SCHEMBL52401 MolPort-001-787-668 CCCCCCC(=O)CCC CCCCCCC=O)CCC InChI=1S/C10H20O/c1-3-5-6-7-9-10(11)8-4-2/h3-9H2,1-2H3 MKJDUHZPLQYUCB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010484 CID_98677 5-Undecanone 5-undecanone CID_98677 ZINC000001606035 SCHEMBL531685 CCCCCCC(=O)CCCC CCCCCCC=O)CCCC InChI=1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3 WENNKWXPAWNIOO-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010485 CID_20498 3-Methoxybutyl acetate 3-methoxybutyl acetate CID_20498 2W0NXC23XW SCHEMBL36334 MolPort-006-116-209 COC(CCOC(=O)C)C COCCCOC=O)C)))))C InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3 QMYGFTJCQFEDST-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID010486 CID_21265 Prenyl benzoate 3-methyl-2-butenyl benzoate CID_21265 CHEMBL2260710 ZINC000002037372 O577ZIE86G SCHEMBL873002 MolPort-006-116-705 O=C(c1ccccc1)OCC=C(C)C O=Ccccccc6))))))OCC=CC)C InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3 INVWRXWYYVMFQC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;CC=C(C)C IMPPAT3_PHYID010487 CID_82511 Benzyl octanoate benzyl octanoate CID_82511 ZINC000001608575 SCHEMBL872955 MolPort-006-119-427 CCCCCCCC(=O)OCc1ccccc1 CCCCCCCC=O)OCcccccc6 InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3 MWQWCHLIPMDVLS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID010488 CID_595385 Epizonarene epizonarene|Epizonarene CID_595385 CC1=CC2=C(CCC(C2CC1)C)C(C)C CC=CC=CCCCC6CC%10)))C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3 FIAKMTRUEKZMNO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID010489 CID_12343 1,4-Cyclohexadiene 1-4-cyclohexadiene CID_12343 CHEBI:37611 ZINC000002011429 0F8Z5909QZ SCHEMBL22260 MolPort-003-926-141 C1=CCC=CC1 C=CCC=CC6 InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 UVJHQYIOXKWHFD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=CC IMPPAT3_PHYID010490 CID_558173 2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one tumerone|α- tumerone CID_558173 CC(=CC(=O)CC(C1=CC=C(CC1)C)C)C CC=CC=O)CCC=CC=CCC6))C)))))C)))))C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3 ZMIQNSSHYBJKIL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC(=O)C=C(C)C;CC1=CC=C(C)CC1 IMPPAT3_PHYID010491 CID_12300118 14-Hydroxy-9-epi-caryophyllene 14-hydroxy-9-epi-caryophyllene CID_12300118 OC/C/1=C\CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C OC/C=C\CCC=C)[C@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6-/t13-,14+/m0/s1 MGIQTXDHQJGPEZ-PJWHXWNJSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 CO;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID010492 CID_16299 Amyl salicylate amyl salicylate|pentyl salicylate CID_16299 CHEBI:88386 ZINC000001677092 VZO9C30208 SCHEMBL88285 CCCCCOC(=O)c1ccccc1O CCCCCOC=O)cccccc6O InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 RANVDUNFZBMTBK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID010493 CID_10037034 Bicyclohomofarnesal gamma bicyclohomofarnesal|13,14,15,16-tetranorlabd-8(17)-en-12-al|Bicyclohomofarnesal CID_10037034 CHEMBL326761 ZINC000014764993 SCHEMBL9864022 O=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C O=CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,13-14H,1,5-10H2,2-4H3/t13-,14-,16+/m0/s1 BFWKKBSHTOEBHL-OFQRWUPVSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC=O;C=C(C)C IMPPAT3_PHYID010494 CID_10041596 hedychilactone A hedychilactone a CID_10041596 CHEMBL205885 ZINC000014486426 C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C C=C[C@@H]O)C[C@@H][C@][C@H]6C/C=C\CCOC\5=O)))))))))C)CCCC6C)C InChI=1S/C20H30O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16-,17-,20+/m0/s1 NTDYMFJJFRUEDG-LAABLSLUSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O C=C(C)C;CO;C/C=C1\CCOC1=O IMPPAT3_PHYID010495 CID_16733738 Villosin labda-8171113-trien-1516-olide|villosin|Villosin CID_16733738 CHEMBL1099266 ZINC000049112458 MolPort-035-705-912 C=C1CC[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C C=CCC[C@@H][C@][C@H]6/C=C/C=CCOC5=O)))))))))C)CCCC6C)C InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1 HVTQZHAAIRBKHO-YSLAMIOMSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1C=CC1=CCOC1=O C=C(C)C;C/C=C/C1=CCOC1=O IMPPAT3_PHYID010496 CID_129317070 3-[2-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one coronarin d methyl ether CID_129317070 COC1OC(=O)C(=CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CCCC3(C)C)C1 COCOC=O)C=CC[C@@H]C=C)CC[C@H][C@]6C)CCCC6C)C)))))))))))))C5 InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17-,18?,21-/m1/s1 AXVHMYNDGVQIQD-WXIGMUJPSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O CC=C1CC(OC)OC1=O;C=C(C)C IMPPAT3_PHYID010497 CID_12189408 (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 7-hydroxyhedychenone|Hedychenone, 7-hydroxy CID_12189408 CHEMBL466121 ZINC000038539887 CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C CC=CO)C=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15,18,21H,5,9-10H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1 JPMIIVCZMUYZRA-MMZWZMGNSA-N CC1CCC(CCC2CCCC2)C2CCCCC12 OC1CCC(CCC2CCOC2)C2CCCCC12 O=C1C=CC(C=Cc2ccoc2)C2CCCCC12 CC(=C(O)C(=O)C)C;c/C=C/C;coc IMPPAT3_PHYID010498 CID_12184338 8(12)-Drimene 8(12)-drimene|drim-8(12)-ene CID_12184338 CHEMBL507971 ZINC000042834626 C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C C=CCC[C@@H][C@][C@H]6C))C)CCCC6C)C InChI=1S/C15H26/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h12-13H,1,6-10H2,2-5H3/t12-,13-,15+/m0/s1 WOBFHHHYXAFVKB-KCQAQPDRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C(C)C IMPPAT3_PHYID010499 CID_9548719 (4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene drimane CID_9548719 CHEBI:36474 ZINC000064624168 C[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C C[C@H]CC[C@@H][C@][C@H]6C))C)CCCC6C)C InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1 CVRSZZJUWRLRDE-PWNZVWSESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID010500 CID_9548711 Labdane labdane|labdanes CID_9548711 CHEMBL1087749 CHEBI:36505 ZINC000049052497 SCHEMBL333223 CC[C@H](CC[C@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C CC[C@H]CC[C@H][C@@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1 LEWJAHURGICVRE-AISVETHESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID010501 CID_101924433 11-Nordrim-8-en-12-al 11-nordrim-8-en-12-al CID_101924433 O=CC1=C[C@@]2([C@@H](CC1)C(C)(C)CCC2)C O=CC=C[C@@][C@@H]CC6))CC)C)CCC6)))))C InChI=1S/C14H22O/c1-13(2)7-4-8-14(3)9-11(10-15)5-6-12(13)14/h9-10,12H,4-8H2,1-3H3/t12-,14+/m0/s1 BMCFYFMNLALBBR-GXTWGEPZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(C=O)=CC IMPPAT3_PHYID010502 CID_171360 Albicanol albicanol CID_171360 CHEBI:155904 SCHEMBL7760094 OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C OC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15+/m0/s1 ZPTSRWNMMWXEHX-KCQAQPDRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C=C(C)C IMPPAT3_PHYID010503 CID_42630816 Spicatanol spicatanol CID_42630816 CHEMBL467675 ZINC000040880459 O=C1O[C@H](C(=C1)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)O O=CO[C@H]C=C5)/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C))))))O InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,17-18,23H,5,8-9H2,1-4H3/b7-6+/t14-,17-,18+,20+/m0/s1 KJASBNIUXGTDRP-GDJISRORSA-N CC1CCC(CCC2CCC(C)C3CCCCC23)C1 OC1CC(CCC2CCC(O)C3CCCCC23)CO1 O=C1C=C(C=CC2C=CC(=O)C3CCCCC23)CO1 C/C=C/C1=CC(=O)O[C@H]1O;CC(=CC(=O)C)C IMPPAT3_PHYID010504 CID_44574437 Spicatanol methyl ether spicatanol methyl ether CID_44574437 CHEMBL467052 ZINC000040878699 CO[C@@H]1OC(=O)C=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C CO[C@@H]OC=O)C=C5/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C InChI=1S/C21H28O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(23)25-19(14)24-5/h7-8,11-12,15,18-19H,6,9-10H2,1-5H3/b8-7+/t15-,18-,19+,21+/m0/s1 ILKIVDALMQTOOO-XYSGFGBLSA-N CC1CCC(CCC2CCC(C)C3CCCCC23)C1 OC1CC(CCC2CCC(O)C3CCCCC23)CO1 O=C1C=C(C=CC2C=CC(=O)C3CCCCC23)CO1 CO[C@@H]1OC(=O)C=C1/C=C/C;CC(=CC(=O)C)C IMPPAT3_PHYID010505 CID_45482811 Spicatanoic acid spicatanoic acid CID_45482811 CHEMBL573722 ZINC000045287931 OC(=O)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C OC=O)/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1 VJFQWFRGXBGQMI-ZPOPHIPLSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1C=CCC2CCCCC12 C/C=C/C(=O)O;CC(=CC(=O)C)C IMPPAT3_PHYID010506 CID_12187321 Yunnacoranarin-D yunnacoronarin d CID_12187321 CHEMBL511204 ZINC000015164705 OCC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C OCC=CC=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C InChI=1S/C20H26O3/c1-19(2)8-4-9-20(3)16(6-5-14-7-10-23-13-14)15(12-21)11-17(22)18(19)20/h5-7,10-11,13,16,18,21H,4,8-9,12H2,1-3H3/b6-5+/t16-,18-,20+/m0/s1 WXFNTSIVLQOLIB-CMJFGQFFSA-N CC1CCC(CCC2CCCC2)C2CCCCC12 OC1CCC(CCC2CCOC2)C2CCCCC12 O=C1C=CC(C=Cc2ccoc2)C2CCCCC12 CO;CC(=CC(=O)C)C;c/C=C/C;coc IMPPAT3_PHYID010507 CID_44574537 Hedychia lactone B hedychia lactone b CID_44574537 C=C1[C@@H](O)CC2[C@]([C@H]1CC=C1CCOC1=O)(C)CCCC2(C)C C=C[C@@H]O)CC[C@][C@H]6CC=CCCOC5=O)))))))))C)CCCC6C)C InChI=1S/C20H30O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16-,17?,20+/m0/s1 NTDYMFJJFRUEDG-SEVYOHKTSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CC=C1CCOC1=O C=C(C)C;CO;CC=C1CCOC1=O IMPPAT3_PHYID010508 CID_441930 Helianthoside A helianthoside a|Helianthoside A CID_441930 CHEBI:5639 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1 GAMQIEGJRMEAEJ-NIJXBJTFSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2CC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2OC2CC(OC3CCCCO3)CCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CC(OC6CCCCO6)CCO5)C(COC5CCCCO5)O4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID010509 CID_3990655 Helianthoside B helianthoside b|Helianthoside B CID_3990655 OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(OCC(C2O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC)CCC6O))O))OCOCCCC6O))O))O)))))))))))))))))))))))))C)C)))))))))))))))CCC6O))O))O InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3 PLKRAHMPROXVOQ-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;CC=C(C)C;COC(C)OC IMPPAT3_PHYID010510 CID_131753058 Helianthoside C helianthoside c|Helianthoside C CID_131753058 OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(OCC(C2O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)OC2OC(C)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCCOCOCCCC6O))O))O)))))))CCC6O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))))))))))C)C)))))))))))))))CCC6O))O))O InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 KJOWFPGVPJXPDN-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CC(CCC6CCCCC6)CC(CC6CCC(CC7CCCCC7)CC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;CC=C(C)C;COC(C)OC IMPPAT3_PHYID010511 CID_159930 (1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid grandiflorolic acid|grandifloric|gradifloric acid|grandifloric acid CID_159930 CHEMBL591464 CHEBI:141145 ZINC000031460141 C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O C=C[C@@H]CC[C@@H][C@][C@H]7O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1 GVGJRXSJJHLPGZ-DZAVYMGKSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID010512 CID_397879 Heliantriol C heliantriol c|Heliantriol C CID_397879 CHEMBL1975435 ZINC000073258458 CC1=C[C@H](O)[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=C[C@H]O)[C@][C@@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1 SCAPWGHHHZEERU-DVYMRSPSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CC(=CC)C;CO IMPPAT3_PHYID010513 CID_101281206 (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol heliantriol f|Heliantriol F CID_101281206 ZINC000255220403 OCC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OCC=CC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O3/c1-18-19(17-31)10-13-28(5)24(33)16-30(7)20(25(18)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 IWSSUQMYGYYLOJ-LKFLZPLESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO;CC=C(C)C IMPPAT3_PHYID010514 CID_443466 ent-Kaurenal ent-kaur-16-en-19-al CID_443466 CHEBI:29609 O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)C=C)C7))))))))))C InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 JCAVDWHQNFTFBW-XRNRSJMDSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 CC=O;C=C(C)C IMPPAT3_PHYID010515 CID_12302786 (13alpha,16beta)-Kauran-16-ol ent-kauran-16beta-ol CID_12302786 ZINC000100080945 SCHEMBL16335450 C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C C[C@@]O)C[C@@]C[C@H]5CC[C@@H]6[C@@][C@@H]CC%10))CC)C)CCC6)))))C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1 FZSRMADKTOBCNT-IVPKFJTLSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CO IMPPAT3_PHYID010516 CID_15690480 niveusin B niveusin b|Niveusin B CID_15690480 CHEMBL379917 ZINC000013685015 C/C=C(\C(=O)O[C@@H]1C[C@]2(C)CC[C@@](O2)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)O)/C C/C=C\C=O)O[C@@H]C[C@]C)CC[C@@]O5)/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/CO)))O)))))))))/C InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15-,16+,19+,20-/m1/s1 IWAWQWJSLDZVRM-WEYVRFMXSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3CCC(CCC12)O3 C/C=C(/C)C(=O)OC;C/C(=C/C)[C@@](O)(C)OC;C=C1CCOC1=O;CO IMPPAT3_PHYID010517 CID_101593131 [(1S,2R,4R,6R,8S,9S,11R)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate argophyllin a|argophyllin A CID_101593131 ZINC000096014477 C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H]([C@@](C[C@@H]2[C@@H]1C(=C)C(=O)O2)(C)O)O)/C C/C=C\C=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H][C@@]C[C@@H][C@@H]%11C=C)C=O)O5))))))C)O))O))))))))))/C InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14+,15-,16+,19+,20-/m1/s1 OFNWVOIJEOVYPP-BCWQNUMUSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2CCCCC3OC3CCC12 C/C=C(/C)C(=O)OC;C[C@H]1O[C@]1(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID010518 CID_14219389 Argophyllin B argophyllin b|argophyllin B CID_14219389 ZINC000096014479 OC[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(=C\C)/C)C[C@@]2([C@@H](C[C@@H]1O)O2)C OC[C@@H]C[C@H]OC=O)C=C)[C@@H]5[C@H]OC=O)/C=C\C))/C))))C[C@@][C@@H]C[C@@H]%13O)))O3))C InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m0/s1 FWOAAAUYUVVHOD-YQRJEGHOSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2CCCCC3OC3CCC12 CO;C=C1CCOC1=O;C/C=C(/C)C(=O)OC;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID010519 CHEMSPIDER_59696376 1-Methoxy-4,5-dihydroniveusin A 1-methoxy-4,5-dihydroniveusin a|1-methoxy-4,5-dihydroniveusin A CO[C@H]1CC2(OC1(C)C[C@@H](OC(=O)/C(=C/C)/C)[C@@H]1[C@@H](/C=C\2/CO)OC(=O)C1=C)O CO[C@H]CCOC5C)C[C@@H]OC=O)/C=C/C))/C))))[C@@H][C@@H]/C=C\9/CO))))OC=O)C5=C))))))))))O InChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20?,21?/m1/s1 HLEQIALHIWJEKM-VYSCBQOFSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3CCC(CCC12)O3 COC;COC(O)(C)/C(C)=C\C;C/C=C(\C)C(=O)OC;CO;C=C1CCOC1=O IMPPAT3_PHYID010520 CID_5320177 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*,9R*,10Z,11aR*))- niveusin c CID_5320177 ZINC000033833054 C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)\C C/C=C/C=O)O[C@@H]C[C@@]C)O[C@]C[C@@H]5O)))/C=C\[C@@H][C@@H]9C=C)C=O)O5))))))/C))O))))))))\C InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1 WGVJNQGTZSPMCY-RPBBZJPTSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3CCC(CCC12)O3 C/C=C(\C)C(=O)OC;C/C(=C/C)[C@@](O)(C)OC;CO;C=C1CCOC1=O IMPPAT3_PHYID010521 CID_11988272 Dihydrophaseic acid 4'-dihydrophaseic-acid|dihydrophaseic acid|epidihydrophaseic acid CID_11988272 CHEMBL3594246 CHEBI:23757 ZINC000030730129 SCHEMBL9990748 OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C OC=O)/C=C\C=C\[C@]O)[C@@]C)CO[C@]5C)C[C@H]C7)O))))))))))/C InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 XIVFQYWMMJWUCD-VSTJRZLJSA-N C1CC2CCC(C1)C2 C1CC2COC(C1)C2 C1CC2COC(C1)C2 CC(=C/C(=O)O)/C=C/C;CO;COC IMPPAT3_PHYID010522 CID_101603116 Gibberellin ga45 gibberellin ga45|gibberellin ga45 CID_101603116 CHEBI:142003 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@@]51C[C@H](C(=C)[C@H]5O)CC4)CCC[C@@]2(C)C(=O)O3 OC=O)[C@H][C@H][C@][C@H][C@]5C[C@H]C=C)[C@H]5O)))CC6))))))CCC[C@@]6C)C=O)O7 InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18-,19-/m1/s1 MBNDVMTZEKAWKP-CFHXUCNZSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID010523 CID_14583168 Gibberellin A75 gibberellin a75|Gibberellin A75 CID_14583168 CHEBI:169089 OC(=O)C1C2C3(C4C51CC(C(=C)C5O)(O)CC4)CC(C(C2(C)C(=O)O3)O)O OC=O)CCCCC5CCC=C)C5O)))O)CC6))))))CCCC6C)C=O)O7)))O))O InChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24) VCYXZJKAYAIMDV-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID010524 CID_14583170 Gibberellin A76 gibberellin a76|Gibberellin A76 CID_14583170 CHEBI:175664 OC1CC23OC(=O)C(C1)(C3C(C13C2CCC(C1)(C(=C)C3O)O)C(=O)O)C OCCCOC=O)CC7)C5CCC8CCCC6)C=C)C7O)))O))))))C=O)O))))C InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)4-3-10(18)19-6-9(20)5-16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23) MVTFVUOAPQNRRR-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CO;COC(=O)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID010525 CID_11357032 Glandulone A glandulone a|Glandulone A CID_11357032 CC(C1=CC(=O)C(=CC1=O)C)CC/C=C(/C=O)\C CCC=CC=O)C=CC6=O)))C)))))CC/C=C/C=O))\C InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+ RBVBEULSUHQTPE-BJMVGYQFSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=CC(=O)C(C)=CC1=O;C/C=C(\C)C=O IMPPAT3_PHYID010526 CID_131752399 Glandulone B glandulone b|Glandulone B CID_131752399 CHEBI:174265 ZINC000085647918 C/C(=C\C/C=C(/C=O)\C)/C1=CC(=O)C(=CC1=O)C C/C=C\C/C=C/C=O))\C)))))/C=CC=O)C=CC6=O)))C InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3/b10-5+,11-6+ TUGXTSKUBLGSJF-YOYBCKCWSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 C/C=C(\C)C1=CC(=O)C(C)=CC1=O;C/C=C(\C)C=O IMPPAT3_PHYID010527 CID_5317654 Glandulone C glandulone c|Glandulone C CID_5317654 CC(C1=CC(=O)C(=CC1O)C)CC/C=C(/C=O)\C CCC=CC=O)C=CC6O)))C)))))CC/C=C/C=O))\C InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+ UZLYFZDXWGWUGA-BJMVGYQFSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC1=CC(=O)C(C)=CC1;CO;C/C=C(\C)C=O IMPPAT3_PHYID010528 CID_44423115 Helianthoside 1 helianthoside 1|Helianthoside 1 CID_44423115 CHEMBL427433 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C64H104O29/c1-25-36(69)40(73)44(77)53(84-25)92-51-47(80)49(90-52-43(76)37(70)29(67)23-82-52)32(22-66)87-57(51)88-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-56-50(38(71)30(68)24-83-56)91-54-46(79)42(75)48(26(2)85-54)89-55-45(78)41(74)39(72)31(21-65)86-55/h10,25-26,28-57,65-80H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 HRLBXTNYZCUPNV-LHHWLQITSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID010529 CID_44423116 Helianthoside 2 helianthoside 2 CID_44423116 CHEMBL388346 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57)93-54-46(80)42(76)48(25(2)86-54)90-55-45(79)41(75)39(73)30(20-65)87-55/h10,24-25,27-57,65-81H,11-23H2,1-9H3/t24-,25-,27-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,61-,62+,63+,64+/m0/s1 SNAUYRCWNWNXAE-NCXXKHKJSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)C(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID010530 CID_44423117 Helianthoside 3 helianthoside 3|Helianthoside 3 CID_44423117 CHEMBL227302 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C65H106O31/c1-24-36(71)40(75)45(80)54(86-24)95-52-48(83)50(93-53-44(79)37(72)28(69)23-85-53)31(22-68)90-57(52)91-35-13-14-62(7)32(61(35,5)6)12-15-63(8)33(62)11-10-26-27-18-60(3,4)16-17-65(27,34(70)19-64(26,63)9)59(84)96-58-51(42(77)39(74)30(21-67)89-58)94-55-47(82)43(78)49(25(2)87-55)92-56-46(81)41(76)38(73)29(20-66)88-56/h10,24-25,27-58,66-83H,11-23H2,1-9H3/t24-,25-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,62-,63+,64+,65+/m0/s1 AYYLWNDUOGPVDY-XARGMJFBSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID010531 CID_131751566 [(2Z,4S,8R,9R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate annuithrin|annuithrin CID_131751566 C/C=C(\C(=O)O[C@@H]1CC2(C)OC(C[C@@H]2O)(/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C C/C=C\C=O)O[C@@H]CCC)OCC[C@@H]5O)))/C=C\[C@H][C@@H]9C=C)C=O)O5))))))/C))O))))))))/C InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15-,16-,19?,20?/m0/s1 WGVJNQGTZSPMCY-OPSRQTMMSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3CCC(CCC12)O3 C/C=C(/C)C(=O)OC;COC(O)(C)/C(C)=C\C;CO;C=C1CCOC1=O IMPPAT3_PHYID010532 CID_44560009 Trachyloban-19-oicacid trachyloban-19-oic acid|Trachyloban-19-oic acid CID_44560009 CHEMBL511801 ZINC000101675845 OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@@]2(C3)C)C OC=O)[C@@]C)CCC[C@@][C@@H]6CC[C@][C@H]6C[C@H][C@@H]C6)[C@@]3C7)C))))))))))C InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,17+,18-,19+,20-/m0/s1 FLGAFUAMEXILLB-KDGRZGFDSA-N C1CCC2C(C1)CCC13CC4C(CC21)C4C3 C1CCC2C(C1)CCC13CC4C(CC21)C4C3 C1CCC2C(C1)CCC13CC4C(CC21)C4C3 CC(=O)O IMPPAT3_PHYID010533 CID_101637361 4,5-Dihydroniveusin A 4,5-dihydroniveusin a|4,5-dihydroniveusin A CID_101637361 CHEBI:175970 OCC1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H](C[C@]2(O[C@]1(O)C[C@@H]2O)C)OC(=O)/C(=C\C)/C OCCC[C@H]OC=O)C=C)[C@H]5[C@@H]C[C@]O[C@]%12O)C[C@@H]5O)))))C)))OC=O)/C=C\C))/C InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5-/t12?,13-,14-,15+,16-,19-,20-/m1/s1 SNUZCOSRHAIVKC-KABXGVFYSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2CCC3CCC(CCC12)O3 CO;C=C1CCOC1=O;C[C@@](O)(C)OC;C/C=C(/C)C(=O)OC IMPPAT3_PHYID010534 CID_101316716 Ciliaric acid ciliaric acid|ciliaric|ciliaric CID_101316716 ZINC000238772690 O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@@H]1[C@](C4)([C@@H]1C3)C)(C)CCC[C@@]2(C)C(=O)O O[C@@H]C[C@H][C@@][C@H][C@]6C[C@@H][C@]C5)[C@@H]3C7))C))))))C)CCC[C@@]6C)C=O)O InChI=1S/C20H30O3/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-12-11(7-14(17)20)19(12,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14+,15-,17-,18-,19-,20-/m1/s1 REFPIPGRFRVTDA-UXFRUBCJSA-N C1CCC2C(C1)CCC13CC4C(CC21)C4C3 C1CCC2C(C1)CCC13CC4C(CC21)C4C3 C1CCC2C(C1)CCC13CC4C(CC21)C4C3 CO;CC(=O)O IMPPAT3_PHYID010535 CID_10488522 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo- dioxindole-3-acetic acid CID_10488522 SCHEMBL1460831 OC(=O)CC1(O)C(=O)Nc2c1cccc2 OC=O)CCO)C=O)Ncc5cccc6 InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13) MHLHEINWUCSPTL-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CC(=O)O;CO;cNC(=O)C IMPPAT3_PHYID010536 CID_5838160 Heliangin heliangine CID_5838160 C/C=C(/C(=O)OC1CC2(C)OC2CC(/C(=C\C2C1C(=C)C(=O)O2)/C)O)\C C/C=C/C=O)OCCCC)OC3CC/C=C\CC%11C=C)C=O)O5))))))/C))O))))))))))\C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7- DZTWAOVNNLDWNH-QZTBCQRESA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 C/C=C(\C)C(=O)OC;CC1OC1(C)C;C/C=C(/C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID010537 CID_5382553 Erioflorin erioflorin|Erioflorin CID_5382553 CHEMBL1968292 ZINC000005085855 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)C[C@@]2([C@@H](C[C@@H]1O)O2)C C/C=C\[C@H]OC=O)C=C)[C@@H]5[C@H]OC=O)C=C)C))))C[C@@][C@@H]C[C@@H]\%13O)))O3))C InChI=1S/C19H24O6/c1-9(2)17(21)24-14-8-19(5)15(25-19)7-12(20)10(3)6-13-16(14)11(4)18(22)23-13/h6,12-16,20H,1,4,7-8H2,2-3,5H3/b10-6+/t12-,13+,14+,15+,16-,19+/m0/s1 BUIOBTSUIYLOKG-VKGAXADOSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 C/C(=C\C)C;C=C1CCOC1=O;C=C(C)C(=O)OC;C[C@H]1O[C@]1(C)C;CO IMPPAT3_PHYID010538 CID_70697714 (1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate Heliangin|heliangin|Helianginc CID_70697714 CHEBI:5638 C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)\C C/C=C/C=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C/[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O))))))))))\C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1 DZTWAOVNNLDWNH-XYXZLXRDSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 C/C=C(\C)C(=O)OC;C[C@H]1O[C@]1(C)C;C/C(=C\C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID010539 CID_101417476 (R)-2,7(14),9-Bisabolatrien-11-ol helianthol a|Helianthol A CID_101417476 CC1=CCC(CC1)C(=C)C/C=C/C(O)(C)C CC=CCCCC6))C=C)C/C=C/CO)C)C InChI=1S/C15H24O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h5,7,11,14,16H,2,6,8-10H2,1,3-4H3/b11-5+ UMHJVDDWUSONQN-VZUCSPMQSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C;C/C=C/C;CO IMPPAT3_PHYID010540 CID_101967037 Tagitinin E tagitinin e|Tagitinin E CID_101967037 ZINC000238753799 O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O O=CCC)C))O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C\[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O InChI=1S/C19H26O6/c1-9(2)17(21)24-14-8-19(5)15(25-19)7-12(20)10(3)6-13-16(14)11(4)18(22)23-13/h6,9,12-16,20H,4,7-8H2,1-3,5H3/b10-6-/t12-,13+,14+,15+,16-,19+/m0/s1 QSOMGPFBPSJEFH-JURZNGMHSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 CC(=O)OC;C[C@H]1O[C@]1(C)C;C/C(=C/C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID010541 CID_14430150 (2Z)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one bractein CID_14430150 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)/C(=C/c2cc(O)c(c(c2)O)O)/O3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccO)ccc6)O))O))))))/O5))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18-,19+,20-,21-/m1/s1 CNLUHMGCIFZWFM-KJOZQHLTSA-N CC1C(CC2CCCCC2)CC2CCCC(CC3CCCCC3)C21 OC1C(CC2CCCCC2)OC2CCCC(OC3CCCCO3)C21 O=C1C(=Cc2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cO;c/C=C1\OccC1=O IMPPAT3_PHYID010542 CID_12896796 Helicide helicid|Helicid CID_12896796 CHEMBL201358 ZINC000028568062 SCHEMBL17822698 MolPort-020-005-676 OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1 OLZAGZCCJJBKNZ-SYLRKERUSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cC=O IMPPAT3_PHYID010543 CID_128136 Methyl helicterilate methyl helicterilate|Methyl helicterilate CID_128136 ZINC000139888784 COC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)C)[C@@H]2CC(CC1)(C)C)COC(=O)c1ccccc1 COC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C))))))))))))))[C@@H]6CCCC%10))C)C)))))COC=O)cccccc6 InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/m0/s1 ZPQZGHAQCJAOQE-YHMSRXDCSA-N CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1 COC(C)=O;cC(=O)OC;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID010544 CID_128138 Helicterilic acid helicterilic acid CID_128138 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(COC(=O)c1ccccc1)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6COC=O)cccccc6)))))))))CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C39H54O6/c1-25(40)45-31-16-17-36(6)29(35(31,4)5)15-18-37(7)30(36)14-13-27-28-23-34(2,3)19-20-38(28,33(42)43)21-22-39(27,37)24-44-32(41)26-11-9-8-10-12-26/h8-13,28-31H,14-24H2,1-7H3,(H,42,43)/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1 SWHPMVMCXJNDBZ-JZYPULJSSA-N CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1 CC(=O)OC;CC(=O)O;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID010545 CID_94303 Mansonone E mansonone e|Mansonone E|mansonone e CID_94303 CHEMBL362672 SCHEMBL7755715 CC1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C CCCOC=CC)C=O)C=O)cc6c%10ccc6C InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3 SYWTYRLIJCHSLJ-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1C)C32 OC1CC2OCCC3CCCC(C1O)C32 O=C1C=C2OCCc3cccc(c32)C1=O COC1=C(C)C(=O)C(=O)cc1 IMPPAT3_PHYID010546 CID_94304 Mansonone F mansonone f|Mansonone F|mansonone f CID_94304 CHEMBL197655 ZINC000001704127 BZI06H42QB SCHEMBL3397051 CC1=C2OC=C(c3c2c(C(=O)C1=O)c(C)cc3)C CC=COC=Ccc6cC=O)C%10=O)))cC)cc6))))))C InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3 WSRLWSPFIOAYST-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1C)C32 OC1CC2OCCC3CCCC(C1O)C32 O=C1C=C2OC=Cc3cccc(c32)C1=O CC1=COC2=C(C)C(=O)C(=O)cc2c1 IMPPAT3_PHYID010547 CID_615515 Mansonone H mansonone h|Mansonone H CID_615515 CHEMBL3892391 O=C1C(=C2OCC(c3c2c(C1=O)c(C)cc3O)C)C O=CC=COCCcc6cC%10=O))cC)cc6O)))))))C)))))C InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3 VMUMUNGCHYCMDR-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1C)C32 OC1CC2OCCC3CCCC(C1O)C32 O=C1C=C2OCCc3cccc(c32)C1=O COC1=C(C)C(=O)C(=O)cc1;cO IMPPAT3_PHYID010548 CID_14544217 Mansonone M mansonone m|Mansonone M CID_14544217 COc1cc(C)c2c3c1C(C)COC3=C(C(=O)C2=O)C COcccC)ccc6CC)COC6=CC=O)C%10=O)))C InChI=1S/C16H16O4/c1-7-5-10(19-4)11-8(2)6-20-16-9(3)14(17)15(18)12(7)13(11)16/h5,8H,6H2,1-4H3 OVVQUWWPZAAYMD-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1C)C32 OC1CC2OCCC3CCCC(C1O)C32 O=C1C=C2OCCc3cccc(c32)C1=O cOC;COC1=C(C)C(=O)C(=O)cc1 IMPPAT3_PHYID010549 CID_25201964 Geddate geddate|tetratriacontanoate CID_25201964 CHEBI:76027 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)/p-1 UTGPYHWDXYRYGT-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID010550 CID_5352014 Isocucurbitacin B isocucurbitacin b CID_5352014 ZINC000004962909 SCHEMBL10307348 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CC(=O)[C@H](C2(C)C)O)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6CC=O)[C@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 WTBZNVRBNJWSPF-DZEACCAPSA-N CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 CO;COC(C)=O;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID010551 CAS_89456-41-7 Flavone,5,8-dihydroxy-7,4?-dimethoxy flavone flavone,5,8-dihydroxy-7,4?-dimethoxy flavone COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)OC COcccccc6))ccc=O)cco6)cO)ccc6O)))OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-12(19)8-14(22-2)16(20)17(15)23-13/h3-8,19-20H,1-2H3 OVFDXRVXQRNNCT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID010552 CID_100935400 Helisorin helisorin CID_100935400 COC(=O)C(Cc1ccc(c(c1)O)O)OC(=O)/C=C/C1=CC2C3C(C1C(=O)C2(O)c1c3cc(c(c1)O)O)C(=O)OC(C(=O)OC)Cc1ccc(c(c1)O)O COC=O)CCcccccc6)O))O))))))OC=O)/C=C/C=CCCCC6C=O)C6O)cc7cccc6)O))O))))))))C=O)OCC=O)OC)))Ccccccc6)O))O InChI=1S/C38H34O16/c1-51-35(47)28(11-16-3-6-22(39)24(41)9-16)53-30(45)8-5-18-13-21-32-19-14-26(43)27(44)15-20(19)38(21,50)34(46)31(18)33(32)37(49)54-29(36(48)52-2)12-17-4-7-23(40)25(42)10-17/h3-10,13-15,21,28-29,31-33,39-44,50H,11-12H2,1-2H3/b8-5+ RHXAGMUUCXBJAP-VMPITWQZSA-N CC(CCCC1CCCCC1)CCC1CC2C3C(C)C1C(C(C)CCCC1CCCCC1)C2C1CCCCC13 OC(CCC1CC2C3C(O)C1C(C(O)OCCC1CCCCC1)C2C1CCCCC13)OCCC1CCCCC1 O=C(C=CC1=CC2C3C(=O)C1C(C(=O)OCCc1ccccc1)C2c1ccccc13)OCCc1ccccc1 COC(C)=O;cO;CC=C(/C=C/C(=O)OC)C;CC(=O)C;CO IMPPAT3_PHYID010553 CID_5490334 Hibifolin hibifolin CID_5490334 CHEMBL1822703 ZINC000059771980 MolPort-047-408-989 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1 KHVMAMXQPVHXTJ-ORYXKJSJSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;c=O;cO;cO[C@@H](C)OC;CC(=O)O;coc IMPPAT3_PHYID010554 CID_5355258 Heliotrine, 4-oxide heliotrine n-oxide|Heliotrinc N-oxide|Heliotrine N-oxide|heliotrine-n-oxide CID_5355258 CHEMBL2289736 ZINC000004768940 CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C CO[C@@H][C@]C=O)OCC=CC[N+][C@H]5[C@@H]O)CC5))))[O-]))))))))CC)C))O))C InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1 QSTHEUSPIBEICI-MCAMCBDESA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCC[NH+]2C1 COC;COC(C)=O;CC=C(C)C;C[N+]([O-])(C)C;CO IMPPAT3_PHYID010555 CID_906426 Heliotrine heliotrine|Heliotrinc|Heliotrine CID_906426 CHEMBL2165593 CHEBI:5643 ZINC000000488161 ZYB88Y4FUZ MolPort-002-525-685 CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C CO[C@@H][C@]C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))CC)C))O))C InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1 LMFKRLGHEKVMNT-UJDVCPFMSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010556 CID_6328195 Coromandalinine coromandalinine CID_6328195 CC([C@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@H](O)C)O)C CC[C@]C=O)OCC=CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15-/m1/s1 DRVWTOSBCBKXOR-OSAQELSMSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010557 CHEMSPIDER_9358791 Curassanecine Curassanecine OC[C@]1(O)CCN2[C@H]1CCC2 OC[C@]O)CCN[C@H]5CCC5 InChI=1S/C8H15NO2/c10-6-8(11)3-5-9-4-1-2-7(8)9/h7,10-11H,1-6H2/t7-,8+/m0/s1 BVBVPQCRUAZHFR-JGVFFNPUSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID010558 CID_155104 Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester curassavine|Curassavine CID_155104 CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C CCCCC=O)OCCCCNC5CCC5)))))))))))CO)C))O))C InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3 VBLBKKUAYMFOAG-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID010559 CID_158633 Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester curassavinine|Curassavinine CID_158633 CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C CCCCC=O)OCC=CCNC5CCC5)))))))))))CO)C))O))C InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3 WNDKUMUAOQFAGL-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010560 CID_155153 Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl ester, (2R,3S)- heliovicine CID_155153 ZINC000000113464 O1FR34Y6JP CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C CC[C@]C=O)OC[C@@H]CCN[C@H]5CCC5)))))))))))[C@@H]O)C))O))C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1 BWQSLRZZOVFVHJ-PWNZVWSESA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID010561 CID_12358997 Lasiocarpin lasiocarpin|Lasiocarpin|lasiocarpine|Lasiocarpine CID_12358997 ZINC000016983010 CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C CO[C@H][C@@]CO)C)C))C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=C/C))/C)))))))))))))O))C InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7+/t14-,16-,17+,21-/m0/s1 QHOZSLCIKHUPSU-QDYSVBJQSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;CO;COC(C)=O;CC=C(C)C;CN(C)C;C/C=C(\C)C(=O)OC IMPPAT3_PHYID010562 CID_6432671 7-Angelylheliotridine 7-angelylheliotridine CID_6432671 C/C(=C\C)/C(=O)O[C@H]1CCN2C1C(=CC2)CO C/C=C\C))/C=O)O[C@H]CCNC5C=CC5))CO InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m0/s1 TYGYPIIOOQNWBU-SPVDEYDNSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 C/C=C(\C)C(=O)OC;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID010563 CID_5458800 Lasiocarpine N-oxide lasiocarpine n-oxide|lasiocarpine-n-oxide CID_5458800 A5T652CQAX CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C CO[C@H][C@@]CO)C)C))C=O)OCC=CC[N+][C@H]5[C@H]CC5))OC=O)/C=C\C))/C))))))[O-]))))))))O))C InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1 AABILZKQMVKFHP-LRBDFNDQSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCC[NH+]2C1 COC;CO;COC(C)=O;CC=C(C)C;C[N+]([O-])(C)C;C/C=C(/C)C(=O)OC IMPPAT3_PHYID010564 CID_5462451 Europine europine CID_5462451 CHEMBL526357 CHEBI:4943 ZINC000004098649 6SLT0DSJ22 CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)O)C CO[C@H][C@@]CO)C)C))C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))O))C InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1 ZNEMYFCJOCCUJN-VFFTVRQLSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;CO;COC(C)=O;CC=C(C)C;CN(C)C IMPPAT3_PHYID010565 CID_280564 Indicine N-oxide indicine n-oxide|indicine-n-oxide CID_280564 CHEMBL512655 ZINC000004213557 O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-] O[C@@H]CC[N+][C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O)))))))[O-] InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 DNAWGBOKUFFVMB-PZIGJSDBSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCC[NH+]2C1 CO;C[N+]([O-])(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID010566 CID_5380224 Heleurine heleurine|Heleurine CID_5380224 CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C CO[C@@H][C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))CC)C))O))C InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1 AORFDVNAPHMKAU-IVMMDQJWSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010567 CID_73614 Indicine indicine|indicinine CID_73614 CHEMBL471483 CHEBI:5897 ZINC000000525679 T82SFG1584 SCHEMBL166614 MolPort-002-526-806 O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1 SFVVQRJOGUKCEG-XTWPYSKKSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID010568 CID_91751312 3'-Benzoylindicine 3'-benzoyl-indicine CID_91751312 O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C O=Ccccccc6))))))O[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1 QRFQYTMJHJMQOP-DJZBOODTSA-N CC(CCCC(C)C1CCCCC1)CCC1CCC2CCCC21 OC(CCOC(O)C1CCCCC1)OCC1CCN2CCCC12 O=C(CCOC(=O)c1ccccc1)OCC1=CCN2CCCC12 cC(=O)OC;COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010569 CID_91751313 3'-cis-Cinnamoylindicine 3'-cis-cinnamoy-indicine CID_91751313 O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1 O=CO[C@@H][C@]C=O)OCC=CCN[C@@H]5[C@@H]O)CC5)))))))))))CC)C))O))C)))/C=C\cccccc6 InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9-/t17-,20+,22+,24+/m1/s1 PJJDXGUZICJPQG-FBKDFAGOSA-N CC(CCCC(C)CCC1CCC2CCCC21)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC(O)OCC1CCN2CCCC12 O=C(C=Cc1ccccc1)OCCC(=O)OCC1=CCN2CCCC12 c/C=C\C(=O)OC;COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010570 CID_91751315 3'-trans-Cinnamoylindicine 3'-trans-cinnamoyl-indicine CID_91751315 O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)/C=C/c1ccccc1 O=CO[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C)))/C=C/cccccc6 InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9+/t17-,20+,22+,24+/m0/s1 PJJDXGUZICJPQG-CRHYPKLFSA-N CC(CCCC(C)CCC1CCC2CCCC21)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC(O)OCC1CCN2CCCC12 O=C(C=Cc1ccccc1)OCCC(=O)OCC1=CCN2CCCC12 c/C=C/C(=O)OC;COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010571 CID_5315902 [(7S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2-hydroxy-3-methylbutanoate acetylindicine|acetylindicine|acetyl indicine CID_5315902 CC(=O)OC(C(C(=O)OCC1=CCN2C1[C@@H](O)CC2)(C(C)C)O)C CC=O)OCCC=O)OCC=CCNC5[C@@H]O)CC5)))))))))))CC)C))O))C InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11?,14-,15?,17?/m0/s1 YFQPDKABPCMKCA-VIPIRMQFSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC(C)=O;CC=C(C)C;CN(C)C;CO IMPPAT3_PHYID010572 CID_101915797 5'-Acetyllasiocarpine 5'-acetyllasiocarpine|acetyllasiocarpine CID_101915797 ZINC000238759464 CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C CO[C@H][C@@]COC=O)C)))C)C))C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=C\C))/C)))))))))))))O))C InChI=1S/C23H35NO8/c1-8-14(2)20(26)31-18-10-12-24-11-9-17(19(18)24)13-30-21(27)23(28,15(3)29-7)22(5,6)32-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-/m0/s1 XGLOPSNBSMBXSE-YELXYMKISA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 COC;COC(C)=O;CC=C(C)C;CN(C)C;C/C=C(/C)C(=O)OC;CO IMPPAT3_PHYID010573 CID_199 Agmatine agmatine CID_199 CHEMBL58343 CHEBI:17431 ZINC000001532560 70J407ZL5Q SCHEMBL19647 MolPort-001-792-881 NCCCCN=C(N)N NCCCCN=CN)N InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) QYPPJABKJHAVHS-UHFFFAOYSA-N CN;CN=C(N)N IMPPAT3_PHYID010574 CID_5484389 Europine N-oxide europine-n-oxide CID_5484389 CHEMBL464325 ZINC000006030281 CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])O)C CO[C@H][C@@]CO)C)C))C=O)OCC=CC[N+][C@H]5[C@@H]O)CC5))))[O-]))))))))O))C InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-,17?/m0/s1 UPYLKTQCLCBJQP-QMIVUERCSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCC[NH+]2C1 COC;CO;COC(C)=O;CC=C(C)C;C[N+]([O-])(C)C IMPPAT3_PHYID010575 CID_102122200 Heleurine N-oxide heleurine-n-oxide CID_102122200 ZINC000136855063 CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C CO[C@@H][C@@]C=O)OCC=CC[N+][C@H]5CCC5))))[O-]))))))))CC)C))O))C InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-,17?/m1/s1 JOPJYQKWCBEYGN-NOCHINKJSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCC[NH+]2C1 COC;COC(C)=O;CC=C(C)C;C[N+]([O-])(C)C;CO IMPPAT3_PHYID010576 CID_5281732 Heliosupine heliosupine CID_5281732 CHEBI:5641 ZINC000056871320 XW15Z680DP C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)/C C/C=C\C=O)O[C@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]O)C))O)))))))))))))/C InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1 HRSGCYGUWHGOPY-UKLMUADPSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 C/C=C(/C)C(=O)OC;CN(C)C;CC=C(C)C;COC(C)=O;CO IMPPAT3_PHYID010577 CID_368 Sym-homospermidine homospermidine CID_368 CHEMBL36119 CHEBI:16554 ZINC000001530408 0IJ25X1H4R SCHEMBL138047 NCCCCNCCCCN NCCCCNCCCCN InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 UODZHRGDSPLRMD-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID010578 CID_11126361 Lindelofidine lindelofidine CID_11126361 ZINC000038282033 B8448092FP OC[C@@H]1CCN2[C@@H]1CCC2 OC[C@@H]CCN[C@@H]5CCC5 InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8+/m0/s1 LOFDEIYZIAVXHE-JGVFFNPUSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID010579 CID_6479915 Methyl rosmarinate methyl rosmarinate CID_6479915 CHEMBL241405 CHEBI:175804 ZINC000028875204 SCHEMBL6140470 MolPort-035-706-041 COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O COC=O)[C@@H]Ccccccc6)O))O))))))OC=O)/C=C/cccccc6)O))O InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1 XHALVRQBZGZHFE-BBOMDTFKSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCc1ccccc1 COC(C)=O;cO;c/C=C/C(=O)OC IMPPAT3_PHYID010580 CID_159814 Viridifloric acid necine acid CID_159814 ZINC000001768110 8TY3Q7PAB9 CC([C@](C(=O)O)([C@H](O)C)O)C CC[C@]C=O)O))[C@H]O)C))O))C InChI=1S/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/t5-,7-/m1/s1 KXEISHUBUXWXGY-IYSWYEEDSA-N CC(=O)O;CO IMPPAT3_PHYID010581 CID_6453944 7betaH-Retronecanol retronecanol CID_6453944 C[C@H]1CCN2[C@H]1[C@@H](O)CC2 C[C@H]CCN[C@H]5[C@@H]O)CC5 InChI=1S/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m0/s1 PGMBNUMLNAJSJR-BIIVOSGPSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CN(C)C;CO IMPPAT3_PHYID010582 CID_1103 Spermine spermine|Spermine CID_1103 CHEMBL23194 CHEBI:15746 ZINC000001532734 2FZ7Y3VOQX SCHEMBL14965 MolPort-003-850-274 NCCCNCCCCNCCCN NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID010583 CID_169554 Strigosine strigosine|Strigosine CID_169554 CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C CCCCC=O)OCCCCNC5CCC5)))))))))))O))O)C InChI=1S/C14H25NO4/c1-3-14(2,18)12(16)13(17)19-9-10-6-8-15-7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3 NQWNEWFDQVQZAT-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID010584 CID_188288 Trachelanthamidine trachelanthamidine CID_188288 CHEBI:32249 ZINC000004654764 G32020EJYI SCHEMBL9540610 MolPort-046-153-851 OC[C@@H]1CCN2[C@H]1CCC2 OC[C@@H]CCN[C@H]5CCC5 InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m0/s1 LOFDEIYZIAVXHE-YUMQZZPRSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID010585 CID_11869576 (2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate trachelanthamine CID_11869576 ZINC000003881691 CC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@H](O)C)O)C CC[C@@]C=O)OC[C@@H]CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 BWQSLRZZOVFVHJ-OSFYFWSMSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 COC(C)=O;CN(C)C;CO IMPPAT3_PHYID010586 CID_12444451 Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2S,3R)- trachelanthic acid CID_12444451 P3U4CV6BYC CC([C@@](C(=O)O)([C@H](O)C)O)C CC[C@@]C=O)O))[C@H]O)C))O))C InChI=1S/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/t5-,7+/m1/s1 KXEISHUBUXWXGY-VDTYLAMSSA-N CC(=O)O;CO IMPPAT3_PHYID010587 CID_121513836 Triacetylindicine triacetyl indicine CID_121513836 P013Z0S0YI CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(C(C)C)OC(=O)C CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H]OC=O)C)))C))CC)C))OC=O)C InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3/t13-,18+,19+,21+/m0/s1 KUYONALXCVNWJX-PTMNIEHFSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CC(=O)OC;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID010588 CID_688857 (2S)-7-hydroxyflavanone 7-hydroxyflavanone|(2s)-7-hydroxyflavanone|Flavanone,(2S)-,7-hydroxy CID_688857 CHEMBL402744 CHEBI:41888 ZINC000000057920 MF98742K2H SCHEMBL1072683 Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1 Occcccc6)O[C@@H]CC6=O)))cccccc6 InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1 SWAJPHCXKPCPQZ-AWEZNQCLSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID010589 CID_188424 Naringenin 5-methyl ether naringenin-5-methyl ether CID_188424 CHEMBL501251 SCHEMBL773766 MolPort-005-944-711 COc1cc(O)cc2c1C(=O)CC(O2)c1ccc(cc1)O COcccO)ccc6C=O)CCO6)cccccc6))O InChI=1S/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3 CWZLMWSCLBFCBY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID010590 CID_442740 Isolycopsamine isolycopsamine|Isolycopsamine CID_442740 CHEBI:6024 OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O OCC=CCN[C@H]5[C@@H]CC5))OC=O)[C@][C@H]O)C))CC)C))O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1 OMMHYUSJYAJBDU-BPGGGUHBSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CO;CC=C(C)C;CN(C)C;COC(C)=O IMPPAT3_PHYID010591 CID_10439890 Hellebrigenin 3-O-glucosylrhamnoside hellebrin CID_10439890 CHEBI:28271 SCHEMBL868838 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CCC2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@]C6)O)CCC[C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1 DCSLTSSPIJWEJN-UVOXVOIDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)co1 CO;CO[C@@H](C)OC;c=O;coc;CC=O IMPPAT3_PHYID010592 CID_259577 Hellebrigenin bufotalidin|Hellebrigenin|hellebrigenin CID_259577 CHEMBL2068960 ZINC000004915324 SCHEMBL13188019 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1 TVKPTWJPKVSGJB-XHCIOXAKSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 CC=O;CO;c=O;coc IMPPAT3_PHYID010593 CID_30097 Dtxsid10942442 desglucohellebrin|desgluco-hellebrin CID_30097 O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@H]1OC(C)[C@H](C(C1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CCCC%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O[C@H]OCC)[C@H]CC6O))O))O InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16?,18-,19+,20?,21?,23+,24?,25?,26+,27+,28-,29-,30-/m0/s1 HNNFRQFXBWSJBX-YWRJWMALSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)co1 CC=O;CO;c=O;coc;CO[C@H](OC)C IMPPAT3_PHYID010594 CAS_27661-51-4 Kaempferol-3-sambubioside kaempferol-3-sambubioside OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 RXAXTTGJEMODPY-CJNLAGEVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010595 CID_14236734 Strophanthobiose strophanthobiose CID_14236734 42HVE7925J O=CC[C@@H]([C@@H]([C@H](O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC O=CC[C@@H][C@@H][C@H]O)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))OC InChI=1S/C13H24O9/c1-6(16)12(7(20-2)3-4-14)22-13-11(19)10(18)9(17)8(5-15)21-13/h4,6-13,15-19H,3,5H2,1-2H3/t6-,7+,8-,9-,10+,11-,12-,13+/m1/s1 DTSRDSSUHQPLEH-IYLKWMOSSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID010596 CID_44258827 Kaempferol 3-sambubioside-7-glucoside kaempferol-3-sambubioside-7-glucoside CID_44258827 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O[C@@H]1OC[C@H](C([C@H]1O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6))O))))))))CC[C@@H]6O))O))O[C@@H]OC[C@H]C[C@H]6O))O))O InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)31(49-16)47-12-5-13(36)18-15(6-12)48-27(10-1-3-11(35)4-2-10)28(22(18)41)51-32-29(24(43)21(40)17(8-34)50-32)52-30-25(44)19(38)14(37)9-46-30/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16?,17?,19?,20-,21-,23+,24?,25-,26?,29?,30+,31-,32+/m1/s1 ZLIBDUVXNWMLCR-HKFACWOGSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID010597 CID_5380394 Veratrine cevadine CID_5380394 CHEMBL2163790 ZINC000008214734 ERQ7M6C50B SCHEMBL117846 C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C C/C=C\C=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C)))))))/C InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 DBUCFOVFALNEOO-HWBIYQLFSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C/C=C(/C)C(=O)OC;CO;CO[C@](O)(C)C;CN(C)C IMPPAT3_PHYID010598 CID_5322188 2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one ugonin a|Ugonin A CID_5322188 SCHEMBL19665258 Oc1ccc(cc1O)c1cc(=O)c2c(o1)c1CC3C(COc1cc2O)CCCC3(C)C Occcccc6O)))ccc=O)cco6)cCCCCOc7cc%11O))))))CCCC6C)C InChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3 NKZVXBLXJXFAAZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2C1CCC1OCC3CCCCC3CC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC1CCCCC1C3 cO;c=O;coc;cOC IMPPAT3_PHYID010599 CID_5315114 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one ugonin b|Ugonin B CID_5315114 SCHEMBL19665246 COc1cc(ccc1O)c1cc(=O)c2c(o1)c1CC3C(COc1cc2O)CCCC3(C)C COcccccc6O))))ccc=O)cco6)cCCCCOc7cc%11O))))))CCCC6C)C InChI=1S/C26H28O6/c1-26(2)8-4-5-15-13-31-22-12-20(29)24-19(28)11-21(32-25(24)16(22)10-17(15)26)14-6-7-18(27)23(9-14)30-3/h6-7,9,11-12,15,17,27,29H,4-5,8,10,13H2,1-3H3 BEKKBGJECYLADF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2C1CCC1OCC3CCCCC3CC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC1CCCCC1C3 cOC;cO;c=O;coc IMPPAT3_PHYID010600 CID_5315115 Ugonin C ugonin c|Ugonin C CID_5315115 SCHEMBL19665235 COc1c(oc2c(c1=O)c(O)cc1c2C(C)(C)C(O1)C)c1ccc(cc1)O COccoccc6=O))cO)ccc6CC)C)CO5)C))))))))))cccccc6))O InChI=1S/C21H20O6/c1-10-21(2,3)16-14(26-10)9-13(23)15-17(24)20(25-4)18(27-19(15)16)11-5-7-12(22)8-6-11/h5-10,22-23H,1-4H3 QJGHPSMBMKFFEE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC3 cOC;coc;c=O;cO IMPPAT3_PHYID010601 CID_5315116 5-hydroxy-2-(4-hydroxyphenyl)-8,9,9-trimethyl-3,8-dihydro-2H-furo[2,3-h]chromen-4-one ugonin d|Ugonin D CID_5315116 SCHEMBL19665249 Oc1ccc(cc1)C1CC(=O)c2c(O1)c1c(cc2O)OC(C1(C)C)C Occcccc6))CCC=O)ccO6)cccc6O)))OCC5C)C))C InChI=1S/C20H20O5/c1-10-20(2,3)18-16(24-10)9-14(23)17-13(22)8-15(25-19(17)18)11-4-6-12(21)7-5-11/h4-7,9-10,15,21,23H,8H2,1-3H3 KITUBOBTRYFYBY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2CCO1 cO;cC(=O)C;cOC IMPPAT3_PHYID010602 CID_188516 Stypandrol stypandrol|hemerocallin CID_188516 CHEBI:9294 ZINC000000899656 SCHEMBL4742401 CC(=O)c1c(C)cc2c(c1O)c(O)c(cc2)c1ccc2c(c1O)c(O)c(c(c2)C)C(=O)C CC=O)ccC)cccc6O))cO)ccc6))cccccc6O))cO)ccc6)C))C=O)C InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3 GCLHKQZTLUKUTE-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 cC(C)=O;cO IMPPAT3_PHYID010603 CID_14779021 Oxypinnatanine oxypinnatanine CID_14779021 CHEBI:174406 SCHEMBL15494345 OCC1=CCOC1NC(=O)C(CC(C(=O)O)N)O OCC=CCOC5NC=O)CCCC=O)O))N)))O InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17) FKPGGSOHTXQOGP-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1=CCOC1 CO;CC(=O)NC1OCC=C1C;CC(=O)O;CN IMPPAT3_PHYID010604 CID_53467538 (2S,4S)-Pinnatanine (2s, 4s)-pinnatanine CID_53467538 CHEBI:143049 OC/C(=C/NC(=O)C(CC(C(=O)O)N)O)/C=C OC/C=C/NC=O)CCCC=O)O))N)))O)))))/C=C InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4+ VYDAYIZJJUOQMT-GQCTYLIASA-N CO;C=C/C(C)=C\NC(C)=O;CC(=O)O;CN IMPPAT3_PHYID010605 CID_5319485 3'-Methoxypuerarin 3-methoxypuerarin CID_5319485 CHEMBL3902210 ZINC000033832534 SCHEMBL8582185 MolPort-039-337-151 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)OC)))O InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 HQQUZVFMUSCUJS-PGPONNFDSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cOC IMPPAT3_PHYID010606 CID_14779023 Fulvanine A fulvanine a CID_14779023 OCC1=CCOC1N1[C@H](O)C[C@H](C1=O)O OCC=CCOC5N[C@H]O)C[C@H]C5=O))O InChI=1S/C9H13NO5/c11-4-5-1-2-15-9(5)10-7(13)3-6(12)8(10)14/h1,6-7,9,11-13H,2-4H2/t6-,7-,9?/m1/s1 UQDNRNARHGVYKC-UMPGHQJDSA-N CC1CCCC1C1CCCC1 OC1CCCN1C1CCCO1 O=C1CCCN1C1C=CCO1 CO;CC1=CCOC1N1C(=O)CC[C@H]1O IMPPAT3_PHYID010607 CID_101664025 Hemidescine hemidescine CID_101664025 ZINC000255271167 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](OC(=O)C)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C CO[C@@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]OC=O)C)))C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))C InChI=1S/C36H58O10/c1-19(42-22(4)37)25-12-15-36(40)27-9-8-23-16-24(10-13-34(23,5)26(27)11-14-35(25,36)6)45-31-18-29(41-7)33(21(3)44-31)46-30-17-28(38)32(39)20(2)43-30/h8,19-21,24-33,38-40H,9-18H2,1-7H3/t19-,20+,21+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-/m0/s1 UDLLMCYFERZZOM-INPBMJQFSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 C[C@H](OC)OC;COC;CO;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID010608 CID_101664026 Emidine emidine|Emidine CID_101664026 ZINC000255261094 O[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C O[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))C InChI=1S/C39H64O12/c1-19(40)25-11-14-39(45)27-8-7-23-15-24(9-12-37(23,5)26(27)10-13-38(25,39)6)49-31-17-29(42)35(21(3)47-31)51-33-18-30(43)36(22(4)48-33)50-32-16-28(41)34(44)20(2)46-32/h7,19-22,24-36,40-45H,8-18H2,1-6H3/t19-,20+,21+,22+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-/m0/s1 QLHFZUMWECUDIA-LQTPUJLGSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 CO;C[C@H](OC)OC;CC=C(C)C IMPPAT3_PHYID010609 CID_101594607 Hemidine hemidine CID_101594607 C[C@@H]([C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O C[C@@H][C@H]CC[C@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@H]C[C@@H]O)[C@@H][C@H]O6)C))O))))))))))))))))))O)))))O InChI=1S/C27H44O6/c1-15(28)19-9-12-27(31)21-6-5-17-13-18(33-23-14-22(29)24(30)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22+,23-,24+,25-,26+,27-/m0/s1 OONXNTUZEDPBLV-AHQXEIIKSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C[C@H](OC)OC IMPPAT3_PHYID010610 CID_92871 16-Dehydropregnenolone 16-dehydropregnenolone CID_92871 CHEBI:27486 ZINC000002122287 7349506P5S SCHEMBL177687 MolPort-002-506-874 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC=C5C=O)C))))))C))))))))C6))C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1 YLFRRPUBVUAHSR-RRPFGEQOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2CCC3C4CCCCC4=CCC3C2C1 CO;CC=C(C)C;CC=C(C(C)=O)C IMPPAT3_PHYID010611 CID_9007 3-Methoxyphenol 3-methoxyphenol CID_9007 CHEMBL57891 CHEBI:52678 ZINC000000389516 HXB7441U87 SCHEMBL28256 MolPort-001-785-031 COc1cccc(c1)O COcccccc6)O InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3 ASHGTJPOSUFTGB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID010612 CID_5355854 Pentyl cinnamate amyl cinnamate CID_5355854 ZINC000001677810 SCHEMBL356458 CCCCCOC(=O)/C=C/c1ccccc1 CCCCCOC=O)/C=C/cccccc6 InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+ QDRJCWZGTMRXCL-ZHACJKMWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID010613 CID_5369459 Phenethyl cinnamate 2-phenylethyl cinnamate|phenylethyl cinnamate CID_5369459 CHEMBL493921 CHEBI:174332 ZINC000001747873 EY056ZZ9MG SCHEMBL43631 MolPort-003-912-914 O=C(/C=C/c1ccccc1)OCCc1ccccc1 O=C/C=C/cccccc6))))))))OCCcccccc6 InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ MJQVZIANGRDJBT-VAWYXSNFSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCc1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID010614 CID_102014180 Denicunine denicunine CID_102014180 ZINC000095910419 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))OC)))O)))))))C InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1 IPWUXBATRUGPLD-VIRRBAFHSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 CO[C@@H](C)OC;COC;C[C@H](OC)OC;CO;CC=C(C)C IMPPAT3_PHYID010615 CID_102014181 Heminine heminine CID_102014181 ZINC000255208895 CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](O)C)C)C2)C)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C)))))))))))O[C@@H][C@H]6O))C InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3/t18-,19+,20+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,34-/m0/s1 FCZFGBTYSWHVDC-FCYRYTBPSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;CO;C[C@H](OC)OC;CC=C(C)C IMPPAT3_PHYID010616 CID_9548715 (1S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene lupane CID_9548715 CHEBI:36485 ZINC000064624177 CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C CC[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C)))))C InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1 NKMDIWKRKQFYPH-VIUFNMEASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 IMPPAT3_PHYID010617 CID_6857422 Pregnane pregnane CID_6857422 CHEBI:8386 SCHEMBL144720 CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2 CC[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1 JWMFYGXQPXQEEM-WZBAXQLOSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 IMPPAT3_PHYID010618 CID_18622957 2-(Hydroxymethoxy)benzaldehyde hydroxymethoxybenzaldehyde CID_18622957 SCHEMBL4354861 OCOc1ccccc1C=O OCOcccccc6C=O InChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(7)11-6-10/h1-5,10H,6H2 HTXVTHBBURRYIT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOCO;cC=O IMPPAT3_PHYID010619 CID_354589 Aguerin A aguerin a CID_354589 CC(C(=O)OC1CC(=C)C2C([C@@H]3C1C(=C)C(=O)O3)C(=C)[C@H](C2)O)C CCC=O)OCCC=C)CC[C@@H]C7C=C)C=O)O5)))))C=C)[C@H]C5)O))))))))))C InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1 KCMNJMYYSFJSAZ-XIZJWTTESA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 COC(C)=O;C=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID010620 CID_14589063 Isoamberboin isoamberboin|Isoamberboin CID_14589063 CHEBI:174473 SCHEMBL10307511 CC1C(=O)CC2C1C1OC(=O)C(C1C(CC2=C)O)C CCC=O)CCC5COC=O)CC5CCC%10=C)))O)))C InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3 ZAPNUFCAIXITRW-UHFFFAOYSA-N CC1CC2CCC(C)C3CC(C)CC3C2C1 CC1CCC2CC(O)OC2C2CC(O)CC12 C=C1CCC2CC(=O)OC2C2CC(=O)CC12 CC(=O)C;COC(=O)C;C=C(C)C;CO IMPPAT3_PHYID010621 CID_101320288 Saussureolide saussureolide|Saussureolide CID_101320288 OC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C OC[C@@]O)[C@@H]O)C[C@@H][C@H]5[C@H]OC=O)[C@H][C@@H]5[C@H]CC%10=C)))O)))C InChI=1S/C15H22O6/c1-6-3-9(17)11-7(2)14(19)21-13(11)12-8(6)4-10(18)15(12,20)5-16/h7-13,16-18,20H,1,3-5H2,2H3/t7-,8-,9-,10-,11+,12-,13-,15+/m0/s1 QHLGSXMDHZRASG-LFAZSJEHSA-N CC1CC2CCC(C)C3CCCC3C2C1 CC1CCC2CC(O)OC2C2CCCC12 C=C1CCC2CC(=O)OC2C2CCCC12 CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID010622 CID_11817856 Vaginidiol vaginidiol|Vaginidiol CID_11817856 O=c1ccc2c(o1)c1c(cc2)O[C@@H]([C@@H]1O)C(O)(C)C O=ccccco6)cccc6))O[C@@H][C@@H]5O))CO)C)C InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1 DQISGWRLCDLKJI-YPMHNXCESA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 c=O;coc;cOC;CO IMPPAT3_PHYID010623 CID_12302378 Candicanin candicanin CID_12302378 C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/COC(C(COc1c2occc2cc2c1oc(=O)cc2)O)(C)C C/C=C\COccoccc5ccc9oc=O)cc6))))))))))))))))/COCCCOccoccc5ccc9oc=O)cc6)))))))))))))))O))C)C InChI=1S/C32H28O10/c1-18(8-11-38-30-26-21(9-12-36-26)14-19-4-6-24(34)41-28(19)30)16-40-32(2,3)23(33)17-39-31-27-22(10-13-37-27)15-20-5-7-25(35)42-29(20)31/h4-10,12-15,23,33H,11,16-17H2,1-3H3/b18-8+ GLGOFDCTFNYYFK-QGMBQPNBSA-N CC1CCC2CC3CCCC3C(CCCCCCCCCCC3C4CCCC4CC4CCC(C)CC43)C2C1 OC1CCC2CC3CCOC3C(OCCCCOCCCOC3C4OCCC4CC4CCC(O)OC43)C2O1 O=c1ccc2cc3ccoc3c(OCC=CCOCCCOc3c4occc4cc4ccc(=O)oc34)c2o1 C/C=C(\C)C;coc;cOC;c=O;CO;COC IMPPAT3_PHYID010624 CID_102090473 Candicopimaric acid candicopimaric acid CID_102090473 ZINC000238751357 C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)C[C@@H](C1(C)C)C(=O)O C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)C[C@@H]C5C)C))C=O)O InChI=1S/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)15(17(21)22)12-20(14,16)5/h6,11,14-16H,1,7-10,12H2,2-5H3,(H,21,22)/t14-,15+,16-,19-,20+/m0/s1 JATONPRVKINGTP-STNJDDFNSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 C1=C2CCC3CCCC3C2CCC1 C=CC;CC(=CC)C;CC(=O)O IMPPAT3_PHYID010625 CID_15956 Methyl 3,4,5-trimethoxybenzoate methyl tri-o-methylgallate|Methyl tri-O-methylgallate|methyl 3,4,5-trimethoxybenzoate CID_15956 CHEMBL1651039 ZINC000000057165 QFP1LSC7TK SCHEMBL211747 MolPort-001-535-125 COC(=O)c1cc(OC)c(c(c1)OC)OC COC=O)cccOC))ccc6)OC)))OC InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3 KACHFMOHOPLTNX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID010626 CID_6451732 (+)-Norpatchoulenol Norpatchoulenol CID_6451732 SCHEMBL4935856 CC1(C)[C@H]2CC[C@]3([C@@]1(O)CC=C[C@H]3C2)C CCC)[C@H]CC[C@][C@@]6O)CC=C[C@H]6C%10))))))C InChI=1S/C14H22O/c1-12(2)10-6-8-13(3)11(9-10)5-4-7-14(12,13)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14+/m0/s1 OSQSDJNIURJARY-CDGCEXEKSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 C1=CC2CC3CCC2C(C1)C3 CO;CC=CC IMPPAT3_PHYID010627 CID_71750058 9-(trideuterio(113C)methoxy)furo[3,2-g]chromen-7-one 8-meo-psoralen CID_71750058 O=c1ccc2c(o1)c(O[13C]([2H])([2H])[2H])c1c(c2)cco1 O=ccccco6)cO[13C][2H])[2H])[2H])))ccc6)cco5 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3/i1+1D3 QXKHYNVANLEOEG-KQORAOOSSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;cO[13C];coc IMPPAT3_PHYID010628 CID_906525 Deltoin sprengelianine|Sprengelianine|Deltoin CID_906525 CHEMBL1443379 CHEBI:81122 H7ID2E493F C/C=C(/C(=O)OC([C@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)\C C/C=C/C=O)OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C))))\C InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 HHNCJFKRMZDTHW-WQRDJFRPSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C/C=C(\C)C(=O)OC;cOC;coc;c=O IMPPAT3_PHYID010629 CID_130118 Heritonin heritonin CID_130118 CHEBI:5676 COc1cc2[C@H](C)C[C@H]3C(=C(C)C(=O)O3)c2cc1C COccc[C@H]C)C[C@H]C=CC)C=O)O5)))c6cc%10C InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1 CEVWVTGBJBHAMO-CLAHSXSESA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2C(CCC3CCCCC32)O1 O=C1C=C2c3ccccc3CCC2O1 cOC;cC1=C(C)C(=O)OC1 IMPPAT3_PHYID010630 CID_11806869 Heritol heritol CID_11806869 ZINC000014445079 O=C1O[C@@H]2C(=C1C)c1cc(C)c(cc1[C@@H](C2)C)O O=CO[C@@H]C=C5C))cccC)ccc6[C@@H]C%10)C))))O InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3/t7-,13+/m1/s1 CNHPRYNNWGQLLZ-UHLUBPPHSA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2C(CCC3CCCCC32)O1 O=C1C=C2c3ccccc3CCC2O1 cC1=C(C)C(=O)OC1;cO IMPPAT3_PHYID010631 CID_12310422 Hernandaline hernandaline CID_12310422 ZINC000015273855 COc1cc2-c3c(OC)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C=O)OC)N(C)CC4 COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C=O))))OC)))))))))))NC)CC6 InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1 HLUNBGMOGGEWFX-FQEVSTJZSA-N C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 cOC;CN(C)C;cOc;cC=O IMPPAT3_PHYID010632 CID_10425723 Hernovine hernovine CID_10425723 CHEMBL512052 ZINC000014725326 COc1c(O)cc2c3c1-c1c(C[C@@H]3NCC2)ccc(c1OC)O COccO)cccc6-ccC[C@@H]6NCC%10)))))cccc6OC)))O InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1 YHVSWHLQYUURMP-NSHDSACASA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID010633 CID_422682 (S)-Nandigerine hernangerine|nandigerine|(+)-nandigerine|nandigerine, (+) CID_422682 CHEBI:174972 COc1c(O)ccc2c1-c1c3C(C2)NCCc3cc2c1OCO2 COccO)cccc6-ccCC6)NCCc6ccc%10OCO5 InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3 CFUKKPQRQGCLAT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;cO;CNC;c1cOCO1 IMPPAT3_PHYID010634 CID_3083908 N-Methylnandigerine nandigerine, n-methyl CID_3083908 CHEMBL3194830 COc1c(O)ccc2c1-c1c3OCOc3cc3c1C(C2)N(C)CC3 COccO)cccc6-ccOCOc5ccc9CC%13)NC)CC6 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3 WOIZHRXESCUSGM-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;cO;c1cOCO1;CN(C)C IMPPAT3_PHYID010635 CID_821351 Ovigerine ovigerine|Ovigerine CID_821351 C1Oc2c(O1)c1-c3c(C[C@H]4c1c(c2)CCN4)ccc1c3OCO1 COccO5)c-ccC[C@H]c6cc%10)CCN6)))))))cccc6OCO5 InChI=1S/C18H15NO4/c1-2-12-17(22-7-20-12)15-9(1)5-11-14-10(3-4-19-11)6-13-18(16(14)15)23-8-21-13/h1-2,6,11,19H,3-5,7-8H2/t11-/m0/s1 UXVJNYDGHSTBCL-NSHDSACASA-N C1CC2CC3CCCC3C3C2C(C1)CC1CCC2CCCC2C13 C1CC2CC3OCOC3C3C2C(CC2CCC4OCOC4C23)N1 c1cc2c(c3c1CC1NCCc4cc5c(c-3c41)OCO5)OCO2 c1cOCO1;CNC IMPPAT3_PHYID010636 CID_21470 Thalicarpine thaliblastine|thalicarpine|Thaliblastine|Thalicarpine CID_21470 CHEMBL507100 CHEBI:9509 ZINC000004098256 8X1D791RF6 SCHEMBL674828 COc1cc2-c3c(OC)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)N(C)CC4 COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))NC)CC6 InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1 ZCTJIMXXSXQXRI-KYJUHHDHSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;CN(C)C;cOc IMPPAT3_PHYID010637 CID_94504 Bursehernin bursehernin CID_94504 CHEBI:90893 ZINC000006018627 SCHEMBL12857588 MolPort-039-338-976 COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 COcccccc6OC)))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5 InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1 IYBDDRJHJMFFBB-JKSUJKDBSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID010638 CID_56841131 4-Desoxypicropodophyllotoxin desoxypicropodophyllin CID_56841131 COc1cc(OC)c(cc1[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2)OC COcccOC))ccc6[C@H][C@@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9))))))))))))))))))OC InChI=1S/C22H22O7/c1-24-15-8-17(26-3)16(25-2)7-14(15)21-13-6-19-18(28-10-29-19)5-11(13)4-12-9-27-22(23)20(12)21/h5-8,12,20-21H,4,9-10H2,1-3H3/t12-,20+,21-/m0/s1 TUGXVGMIXLPLHW-QDEDPJFRSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID010639 CID_26212854 Hernagine hernagine CID_26212854 ZINC000014725347 MolPort-005-944-803 COc1c(OC)cc2c3c1-c1c(C[C@@H]3NCC2)ccc(c1OC)O COccOC))cccc6-ccC[C@@H]6NCC%10)))))cccc6OC)))O InChI=1S/C19H21NO4/c1-22-14-9-11-6-7-20-12-8-10-4-5-13(21)18(23-2)16(10)17(15(11)12)19(14)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 MULATNABYLUECQ-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC;cO IMPPAT3_PHYID010640 CID_9931715 Podorhizol podorhizol|Podorhizol CID_9931715 CHEMBL512541 CHEBI:37394 ZINC000005999010 SCHEMBL4740063 COc1cc(cc(c1OC)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccccccc6)OCO5))))))))))))))O InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1 UNWCWBJEKCTIML-PNHOKKKMSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID010641 CID_102076464 Dehydrothalicarpine dehydrothalicarpine|Dehydrothalicarpine CID_102076464 ZINC000085948147 COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)cc1c3c2c(OC)c(OC)cc3CCN1C COcccccc6OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))cccc6cOC))cOC))cc6CCN%10C InChI=1S/C41H46N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h14,16-22,29H,10-13,15H2,1-9H3/t29-/m0/s1 ZZIXUROSFYZXOH-LJAQVGFWSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)cc2c4c(cccc43)CCN2)c(CC2NCCc3ccccc32)c1 cOC;cOc;cN(C)C;CN(C)C IMPPAT3_PHYID010642 CID_10408679 5-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole epiaschantin|Epiaschantin CID_10408679 CHEMBL480876 ZINC000014856801 MolPort-046-158-471 COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COcccccc6OC)))OC))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21-/m0/s1 ONDWGDNAFRAXCN-YJPXFSGGSA-N C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;COC;c1cOCO1 IMPPAT3_PHYID010643 CID_13889713 Epimagnolin epimagnolin|Epimagnolin CID_13889713 COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)OC COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@H]5cccOC))ccc6)OC)))OC InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22-/m0/s1 MFIHSKBTNZNJIK-FRMGNDQPSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID010644 CID_500428 Hernandonine hernandonine CID_500428 CHEBI:66011 O=C1c2ccc3c(c2-c2c4c1nccc4cc1c2OCO1)OCO3 O=Ccccccc6-ccc%10nccc6ccc%10OCO5))))))))))))))OCO5 InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2 QHFWZNALDDSHFJ-UHFFFAOYSA-N CC1C2CCCC3CC4CCCC4C(C32)C2C3CCCC3CCC12 OC1C2CCC3OCOC3C2C2C3OCOC3CC3CCNC1C32 O=C1c2ccc3c(c2-c2c4c(cc5ccnc1c25)OCO4)OCO3 cC(=O)c;cnc;c1cOCO1 IMPPAT3_PHYID010645 CID_102075720 Oxothalicarpine oxothalicarpine|Oxothalicarpine CID_102075720 ZINC000086039409 COc1cc2-c3c(OC)c(OC)cc4c3c(C(=O)c2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)ncc4 COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))ncc6 InChI=1S/C40H40N2O9/c1-42-12-10-21-14-29(44-2)31(46-4)17-24(21)27(42)13-23-16-30(45-3)33(48-6)20-28(23)51-34-19-26-25(18-32(34)47-5)37-36-22(9-11-41-38(36)39(26)43)15-35(49-7)40(37)50-8/h9,11,14-20,27H,10,12-13H2,1-8H3/t27-/m0/s1 WSZLSQZZFDHYBW-MHZLTWQESA-N CC1C2CC(CC3CCCCC3CC3CCCC4CCCCC43)CCC2C2CCCC3CCCC1C32 OC1C2CC(OC3CCCCC3CC3NCCC4CCCCC43)CCC2C2CCCC3CCNC1C32 O=C1c2cc(Oc3ccccc3CC3NCCc4ccccc43)ccc2-c2cccc3ccnc1c23 CN(C)C;cOC;cnc;cC(=O)c;cOc IMPPAT3_PHYID010646 CID_15596587 Heraclesol heraclesol CID_15596587 ZINC000013323045 COc1c(OC[C@H](C(O)(C)C)O)c2occc2c2c1ccc(=O)o2 COccOC[C@H]CO)C)C))O))))coccc5cc9ccc=O)o6 InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14(21-3)9-4-5-12(19)24-13(9)10-6-7-22-15(10)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 SYCQEMIWUFVJHN-LLVKDONJSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 cOC;CO;coc;c=O IMPPAT3_PHYID010647 CID_10607 Podofilox podophyllotoxin|Podophyllotoxin CID_10607 CHEMBL61 CHEBI:50305 ZINC000003861806 L36H50F353 SCHEMBL42243 MolPort-002-493-753 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 YJGVMLPVUAXIQN-XVVDYKMHSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID010648 CID_14283388 Isohernandin isohernandin CID_14283388 COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1c(OC)c1c(c2)OCO1 COcccccc6OC)))OC))))[C@@H][C@H]C=O)OC[C@@H]5Ccc9cOC))ccc6)OCO5 InChI=1S/C23H24O8/c1-25-14-6-12(7-15(26-2)20(14)27-3)17-18-11(5-13-9-29-23(24)19(13)17)8-16-21(22(18)28-4)31-10-30-16/h6-8,13,17,19H,5,9-10H2,1-4H3/t13-,17-,19-/m0/s1 SXYMZPDEDWTMMB-IXDGSTSKSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID010649 CID_442835 Yatein (-)deoxypodorhizon|(-)-yatein|yatein|(-)-yatein[(-)-deoxypodorhizon] CID_442835 CHEMBL471067 CHEBI:4553 ZINC000001575142 SCHEMBL1037807 MolPort-035-706-087 COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 GMLDZDDTZKXJLU-JKSUJKDBSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID010650 CID_65048 Medicagenic acid medicagenic acid CID_65048 CHEMBL520726 CHEBI:167977 ZINC000005663696 7X05537I17 SCHEMBL1050033 MolPort-039-337-172 O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 IDGXIXSKISLYAC-WNTKNEGGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010651 CID_101316963 Herpetotriol herpetotriol CID_101316963 OC/C=C/c1cc(OC)c2c(c1)C(CO)C(O2)c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O OC/C=C/cccOC))ccc6)CCO))CO5)cccOC))ccc6)CCO))CO5)cccccc6)OC)))O InChI=1S/C30H32O9/c1-35-24-12-17(6-7-23(24)34)27-22(15-33)20-11-18(13-26(37-3)30(20)38-27)28-21(14-32)19-9-16(5-4-8-31)10-25(36-2)29(19)39-28/h4-7,9-13,21-22,27-28,31-34H,8,14-15H2,1-3H3/b5-4+ PXQVRUJZURVJHF-SNAWJCMRSA-N C1CCC(C2CC3CCC(C4CC5CCCCC5C4)CC3C2)CC1 C1CCC(C2CC3CC(C4CC5CCCCC5O4)CCC3O2)CC1 c1ccc(C2Cc3cc(C4Cc5ccccc5O4)ccc3O2)cc1 CO;c/C=C/C;cOC;cO IMPPAT3_PHYID010652 CID_101287069 Herpepentol herpepentol CID_101287069 COc1cc(cc2c1OC(C2CO)c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O)C1Oc2c(C1CO)cc(cc2OC)C1OCC(C1CO)Cc1ccc(c(c1)OC)O COcccccc6OCC5CO)))cccOC))ccc6)CCO))CO5)cccccc6)OC)))O)))))))))))))))))COccC5CO)))cccc6OC))))COCCC5CO)))Ccccccc6)OC)))O InChI=1S/C50H54O15/c1-57-39-11-24(6-8-37(39)55)10-29-23-62-44(33(29)19-51)26-12-30-35(21-53)46(64-49(30)41(16-26)59-3)28-14-32-36(22-54)47(65-50(32)43(18-28)61-5)27-13-31-34(20-52)45(63-48(31)42(17-27)60-4)25-7-9-38(56)40(15-25)58-2/h6-9,11-18,29,33-36,44-47,51-56H,10,19-23H2,1-5H3 BXBQFZMPZDWGJY-UHFFFAOYSA-N C1CCC(CC2CCC(C3CCC4CC(C5CCC6CC(C7CCC8CC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)CC1 C1CCC(CC2COC(C3CCC4OC(C5CCC6OC(C7CCC8OC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)CC1 c1ccc(CC2COC(c3ccc4c(c3)CC(c3ccc5c(c3)CC(c3ccc6c(c3)CC(c3ccccc3)O6)O5)O4)C2)cc1 cOC;cO;CO;COC IMPPAT3_PHYID010653 CID_90477748 Herpetetradione herpetetradione CID_90477748 OCC(C(=O)c1ccc(c(c1)OC)O)c1cc(cc(c1O)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)C(C(=O)c1ccc(c(c1)OC)O)CO)O OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))COCCC5COC5cccOC))ccc6)CC=O)cccccc6)OC)))O))))))CO))))O InChI=1S/C40H42O14/c1-49-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(51-3)37(23)47)39-27-17-54-40(28(27)18-53-39)22-10-24(38(48)34(14-22)52-4)26(16-42)36(46)20-6-8-30(44)32(12-20)50-2/h5-14,25-28,39-44,47-48H,15-18H2,1-4H3 WNORFEQLNXMMPP-UHFFFAOYSA-N CC(CC1CCCC(C2CCC3C(C4CCCC(CC(C)C5CCCCC5)C4)CCC23)C1)C1CCCCC1 OC(CC1CCCC(C2OCC3C2COC3C2CCCC(CC(O)C3CCCCC3)C2)C1)C1CCCCC1 O=C(Cc1cccc(C2OCC3C(c4cccc(CC(=O)c5ccccc5)c4)OCC23)c1)c1ccccc1 CO;cOC;cC(C)=O;cO;COC IMPPAT3_PHYID010654 CID_101890596 Herpetetrone herpetetrone CID_101890596 OCC(C(=O)c1ccc(c(c1)OC)O)c1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)CCO))CO5)cccccc6)OC)))O InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3/t25?,26?,27-,28-,37+,38+,39?/m0/s1 FZLRBYMBYSTTFS-MKSRZFMYSA-N CC(CC1CCCC(C2CCC3C(C4CCC5CC(C6CCCCC6)CC5C4)CCC23)C1)C1CCCCC1 OC(CC1CCCC(C2OCC3C2COC3C2CCC3OC(C4CCCCC4)CC3C2)C1)C1CCCCC1 O=C(Cc1cccc(C2OCC3C(c4ccc5c(c4)CC(c4ccccc4)O5)OCC23)c1)c1ccccc1 CO;cOC;cC(C)=O;cO;COC IMPPAT3_PHYID010655 CID_182073 4-Methoxy-1-methylquinolin-2-one 4-methoxy-1-methyl-2-quinolone CID_182073 CHEMBL402069 ZINC000003958177 SCHEMBL11379787 MolPort-002-045-014 COc1cc(=O)n(c2c1cccc2)C COccc=O)ncc6cccc6))))))C InChI=1S/C11H11NO2/c1-12-9-6-4-3-5-8(9)10(14-2)7-11(12)13/h3-7H,1-2H3 SPBLFONLHXBBQE-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cOC;c=O;cn(C)c IMPPAT3_PHYID010656 CID_101119215 Epoxysuberosin epoxysuberosin CID_101119215 COc1cc2oc(=O)ccc2cc1[C@@H]1OC1(C)C COcccoc=O)ccc6cc%10[C@@H]OC3C)C InChI=1S/C14H14O4/c1-14(2)13(18-14)9-6-8-4-5-12(15)17-10(8)7-11(9)16-3/h4-7,13H,1-3H3/t13-/m0/s1 ACDYKNCYYMDLKV-ZDUSSCGKSA-N CC1CCC2CC(C3CC3)CCC2C1 OC1CCC2CC(C3CO3)CCC2O1 O=c1ccc2cc(C3CO3)ccc2o1 cOC;coc;c=O;c[C@@H]1OC1(C)C IMPPAT3_PHYID010657 CID_11671 2-Hydroxyisobutyric acid 2-hydroxy-2-methylpropanoic acid|2-h ydroxyisobutyric acid CID_11671 CHEMBL1345148 CHEBI:50129 ZINC000001673419 DMW250U2HF SCHEMBL29373 MolPort-001-768-532 OC(=O)C(O)(C)C OC=O)CO)C)C InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) BWLBGMIXKSTLSX-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID010658 CID_74300 10-Hydroxydecanoic acid 10-hydroxydecanoic acid CID_74300 CHEMBL4519263 CHEBI:17409 ZINC000001529517 NP03XO416B SCHEMBL126592 MolPort-001-760-610 OCCCCCCCCCC(=O)O OCCCCCCCCCC=O)O InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) YJCJVMMDTBEITC-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID010659 CID_77237 11-Hydroxyundecanoic acid 11-hydroxyundecanoic acid|undecanoic acid, 11-hydroxy CID_77237 CHEBI:79126 ZINC000002168567 SCHEMBL275368 MolPort-000-156-417 OCCCCCCCCCCC(=O)O OCCCCCCCCCCC=O)O InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14) KNRCBASNXNXUQQ-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID010660 CID_14454540 10-Hydroxypentadecanoic acid 10-hydroxypentadecanoic acid CID_14454540 SCHEMBL1873936 CCCCCC(CCCCCCCCC(=O)O)O CCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C15H30O3/c1-2-3-8-11-14(16)12-9-6-4-5-7-10-13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18) AYZPTZGJDYPHSF-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID010661 CID_250402 2,3-Dihydroxybutanoic acid 2,3-dihydroxybutanoic acid CID_250402 CHEBI:86347 SCHEMBL242912 CC(C(C(=O)O)O)O CCCC=O)O))O))O InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8) LOUGYXZSURQALL-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID010662 CID_85798297 9,18-Dihydroxyoctadecanoic acid 9,18-dihydroxyoctadecanoic acid|9,18-dihydroxyoctadecanoiv CID_85798297 SCHEMBL18955677 OCCCCCCCCCC(CCCCCCCC(=O)O)O OCCCCCCCCCCCCCCCCCC=O)O)))))))))O InChI=1S/C18H36O4/c19-16-12-8-3-1-2-5-9-13-17(20)14-10-6-4-7-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22) BTDPBXZCKBVWTJ-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID010663 CID_85780051 10,18-Dihydroxyoctadecanoic acid 10,18-dihydroxyoctadecanoic|10,18-dihydroxyoctadecanoic acid CID_85780051 SCHEMBL18955820 OCCCCCCCCC(CCCCCCCCC(=O)O)O OCCCCCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C18H36O4/c19-16-12-8-4-3-6-10-14-17(20)13-9-5-1-2-7-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22) YFRDEHYAUAROBO-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID010664 CID_15232793 1,17-Heptadecanediol 1,17-heptadecanediol|1;17-heptadecanediol CID_15232793 ZINC000015269439 SCHEMBL160055 OCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCO InChI=1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2 WNZVVHVYAKZZBU-UHFFFAOYSA-N CO IMPPAT3_PHYID010665 CID_12310433 Hesperaline hesperaline CID_12310433 CHEBI:174538 ZINC000013387626 COc1cc(ccc1OC)C(=O)OCC[N+](C)(C)C COcccccc6OC)))))C=O)OCC[N+]C)C)C InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1 IXSHJXHXZYUCPK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)OC;C[N+](C)(C)C IMPPAT3_PHYID010666 CID_14574455 Glucohesperalin glucohesperalin CID_14574455 OCC1OC(S/C(=N/OS(=O)(=O)O)/CCCCCCS(=O)C)C(C(C1O)O)O OCCOCS/C=N/OS=O)=O)O))))/CCCCCCS=O)C))))))))))CCC6O))O))O InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ OOGAQHVYHLPICD-XNTDXEJSSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(S/C(C)=N/OS(=O)(=O)O)C;CS(C)=O IMPPAT3_PHYID010667 CID_5459798 Hercynine hercynine CID_5459798 CHEBI:15781 M8MWM6K25V SCHEMBL1331027 [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1 [O-]C=O)[C@@H][N+]C)C)C))Cc[nH]cnc5 InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 GPPYTCRVKHULJH-QMMMGPOBSA-N C1CCCC1 C1CNCN1 c1c[nH]cn1 CC(=O)[O-];C[N+](C)(C)C;c[nH]c;cnc IMPPAT3_PHYID010668 CID_15559724 Heveaflavone heveaflavone CID_15559724 CHEMBL1208904 ZINC000058594092 MolPort-035-705-956 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6))ccc=O)cco6)cccc6O)))OC)))cccccc6O))))ccc=O)cco6)cccc6O)))OC InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3 NXPAGAZHSWSUFJ-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 c=O;cOC;coc;cO IMPPAT3_PHYID010669 CID_3085134 10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid 10,13-epoxy-11-methyloctadeca-10,12-dienoic acid (i) CID_3085134 SCHEMBL17364249 CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O CCCCCcoccc5)C))CCCCCCCCC=O)O InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21) TUQVXFOSXOCQCM-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(=O)O;coc IMPPAT3_PHYID010670 CID_54078268 Cyano glucopyranoside cyanoglucoside CID_54078268 SCHEMBL42069 N#COC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O N#COCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C7H11NO6/c8-2-13-7-6(12)5(11)4(10)3(1-9)14-7/h3-7,9-12H,1H2/t3-,4-,5+,6-,7?/m1/s1 MLGIBNZTQQXXTR-WLDMJGECSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(OC#N)C;CO IMPPAT3_PHYID010671 CID_101519185 Trijugin A trijugin a|trijugins a CID_101519185 C/C=C(/C(=O)O[C@H]1/C(=C/CC[C@@]2([C@H]([C@H]([C@H]([C@@H]1O)C(C)C)OC(=O)C)O2)C)/C)\C C/C=C/C=O)O[C@H]/C=C/CC[C@@][C@H][C@H][C@H][C@@H]%10O))CC)C)))OC=O)C))))O3))C)))))/C)))))\C InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18-,19-,20-,22+/m0/s1 KPSMZNLLIYQFGY-FZWNCRIUSA-N C1CCCCC2CC2CCC1 C1CCCCC2OC2CCC1 C1=CCCC2OC2CCCC1 C/C=C(\C)C(=O)OC;C/C=C(\C)C;C[C@]1(C)O[C@H]1C;CO;CC(=O)OC IMPPAT3_PHYID010672 CID_101519186 Trijugin B trijugin b|trijugins b CID_101519186 C/C=C(/C(=O)O[C@H]1/C(=C/CC[C@@]2([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C(C)C)OC(=O)C)O2)C)/C)\C C/C=C/C=O)O[C@H]/C=C/CC[C@@][C@H][C@H][C@H][C@@H]%10OC=O)C))))CC)C)))OC=O)C))))O3))C)))))/C)))))\C InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11+/t18-,19-,20-,21-,22-,24+/m0/s1 VAHXUPCHSREXPT-BVKDGEHZSA-N C1CCCCC2CC2CCC1 C1CCCCC2OC2CCC1 C1=CCCC2OC2CCCC1 C/C=C(\C)C(=O)OC;C/C=C(\C)C;C[C@]1(C)O[C@H]1C;CC(=O)OC IMPPAT3_PHYID010673 CID_23598 Heptatriacontane heptatriacontane CID_23598 ZINC000085834799 3HHO62R7RM SCHEMBL198771 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C37H76/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3 PXEZIKSRSYGOED-UHFFFAOYSA-N IMPPAT3_PHYID010674 CID_125085 3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one n-acylphosphatidylethanolamine CID_125085 CHEBI:125669 ZINC000022048675 Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1 Ncccccc6))CCNCNCC5=O))CCNCC6))CCCC=O)cccccc6))F)))))))))))))cccccc6 InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2 OFOJSVPHSJPGKK-UHFFFAOYSA-N CC(CCCC1CCC2(CC1)C(C)C(CCC1CCCCC1)CC2C1CCCCC1)C1CCCCC1 OC(CCCN1CCC2(CC1)C(O)N(CCC1CCCCC1)CN2C1CCCCC1)C1CCCCC1 O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccccc1)CN2c1ccccc1)c1ccccc1 cN;cN1CC(=O)N(C)C1;CN(C)C;cC(C)=O;cF IMPPAT3_PHYID010675 CID_73755067 L-alpha-lysophosphatidylinositol lysophosphatidylinositol CID_73755067 O[C@@H](COC(=O)C)COP(=O)(OC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O)O O[C@@H]COC=O)C))))COP=O)OC[C@H]O)[C@H]O)C[C@@H][C@H]6O))O))O))))))O InChI=1S/C11H21O12P/c1-4(12)21-2-5(13)3-22-24(19,20)23-11-9(17)7(15)6(14)8(16)10(11)18/h5-11,13-18H,2-3H2,1H3,(H,19,20)/t5-,6?,7-,8+,9+,10+,11?/m0/s1 FBDBXJJQMHPGMP-FNFFQOHASA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;COC(C)=O;COP(=O)(O)OC IMPPAT3_PHYID010676 CID_636544 (2R,3R,4S,5R,6R)-2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol 25-dimethyl-3-o-beta-d-glucopyranosylnaphthol CID_636544 OC[C@H]1O[C@H](Oc2cc3c(C)cccc3cc2C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OccccC)cccc6cc%10C))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H22O6/c1-9-4-3-5-11-6-10(2)13(7-12(9)11)23-18-17(22)16(21)15(20)14(8-19)24-18/h3-7,14-22H,8H2,1-2H3/t14-,15+,16+,17-,18+/m1/s1 WPJSPXRWMUIWMW-ICUGJSFKSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(OC2CCC3CCCCC3C2)OC1 c1ccc2cc(OC3CCCCO3)ccc2c1 CO;cO[C@H](C)OC IMPPAT3_PHYID010677 CID_5274624 Boehmenan boehmenan CID_5274624 CHEMBL3589242 ZINC000096023902 MolPort-035-706-522 COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O COcccCCCOC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1 OVFZHMPISOASDF-CIQYAKOOSA-N CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1 O=C(C=Cc1ccccc1)OCCCc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2 c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID010678 CID_637139 Boehmenan K boehmenan k CID_637139 ZINC000085667208 COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O COccc/C=C/COC=O)/C=C/cccccc6))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1 RSPVKTUWOXRFIO-YMLDSBTCSA-N CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1 O=C(C=Cc1ccccc1)OCC=Cc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2 cOC;c/C=C/C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID010679 CID_636543 Erythro-canabisine H erythro-canabisine h CID_636543 ZINC000013383040 MolPort-039-338-454 OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)/C=C/C(=O)NCCc1ccc(cc1)O OC[C@@H][C@H]cccccc6)OC)))O)))))O))Occcccc6OC))))/C=C/C=O)NCCcccccc6))O InChI=1S/C28H31NO8/c1-35-24-16-20(7-10-22(24)32)28(34)26(17-30)37-23-11-5-19(15-25(23)36-2)6-12-27(33)29-14-13-18-3-8-21(31)9-4-18/h3-12,15-16,26,28,30-32,34H,13-14,17H2,1-2H3,(H,29,33)/b12-6+/t26-,28-/m0/s1 PJAFJMNWVUKNOR-MGBVTPAKSA-N CC(CCCC1CCCCC1)CCC1CCC(CCCC2CCCCC2)CC1 OC(CCC1CCC(OCCC2CCCCC2)CC1)NCCC1CCCCC1 O=C(C=Cc1ccc(OCCc2ccccc2)cc1)NCCc1ccccc1 CO;cO;cOC;c/C=C/C(=O)NC IMPPAT3_PHYID010680 CID_77005 Hexyl stearate hexyl stearate CID_77005 SCHEMBL33578 CCCCCCCCCCCCCCCCCC(=O)OCCCCCC CCCCCCCCCCCCCCCCCC=O)OCCCCCC InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h3-23H2,1-2H3 SMWDEDPRQFUXNH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID010681 CID_129716031 Stigmasta-4-ene-one stigmasta-4-ene-one CID_129716031 CC([C@H](C(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C)C)C CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CCCC[C@]%106C))))))))))))))))))C)))))C InChI=1S/C29H48O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h9,19-20,23-27H,7-8,10-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1 MHQQFOHNQPWXSI-GPJXBBLFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCC3C4CCCC4CCC3C2CCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID010682 CID_5487635 Quercetin 3-sambubioside quercetin-3-sambubioside CID_5487635 CHEMBL455758 CHEBI:32081 ZINC000049841561 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 NKFZLEYLWAFYEH-CJNLAGEVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010683 CID_115261 Methyl sterculate methyl sterculate|Methyl sterculate CID_115261 ZINC000070455441 SCHEMBL17364256 MolPort-019-879-244 CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC CCCCCCCCC=CC3)CCCCCCCC=O)OC InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3 CMRNMZJAUFXOQF-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 CC1=C(C)C1;COC(C)=O IMPPAT3_PHYID010684 CID_131752667 Kaempferol 3-xylosylglucoside kaempferol-3-xylosylglucoside|kaempferol-3-xylosylglucoside CID_131752667 CHEBI:176244 ZINC000095620397 OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H][C@@H][C@H]5O))O))OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1 XZTRGHMNLXAJPZ-DGBSRBSYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCO2)O1 O=c1c(OC2CCCC(COC3CCCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;cO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID010685 CID_35698 8-Nonynoic acid 8-nonynoic acid CID_35698 CHEBI:137768 ZINC000002034000 SCHEMBL2985078 C#CCCCCCCC(=O)O C#CCCCCCCC=O)O InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11) NLRIJHGYFNZMGB-UHFFFAOYSA-N C#CC;CC(=O)O IMPPAT3_PHYID010686 CID_5312603 9-Decynoic acid 9-decynoic acid CID_5312603 ZINC000013434148 SCHEMBL740489 MolPort-029-944-673 C#CCCCCCCCC(=O)O C#CCCCCCCCC=O)O InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h1H,3-9H2,(H,11,12) KHOZXYSECXUORA-UHFFFAOYSA-N C#CC;CC(=O)O IMPPAT3_PHYID010687 CID_283632 Methyl malvalate methyl malvalate|Methyl malvalate CID_283632 ZINC000086025174 24Q1U8VL1G CCCCCCCCC1=C(C1)CCCCCCC(=O)OC CCCCCCCCC=CC3)CCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21-2/h3-16H2,1-2H3 GYLXZHKHPYLEIF-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 CC1=C(C)C1;COC(C)=O IMPPAT3_PHYID010688 CID_5282167 Quercetin 3-sophorotrioside 3-o-sophorotrioside-3,3,4,5,7-pentahydroxyflavone|quercetin-3-sophorotrioside CID_5282167 CHEBI:32083 ZINC000095629578 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1 IQBMWEYFKNVACH-MEBVLIOMSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID010689 CID_123244 Dotetracontane n-dotetracontane CID_123244 ZINC000085661526 SCHEMBL199527 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C42H86/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3 FTJPDYTXORWVLU-UHFFFAOYSA-N IMPPAT3_PHYID010690 CID_11212800 n-Nonacosan-4-ol-18-one n-nonacosan-4-ol-18-one CID_11212800 CCCCCCCCCCCC(=O)CCCCCCCCCCCCCC(CCC)O CCCCCCCCCCCC=O)CCCCCCCCCCCCCCCCC)))O InChI=1S/C29H58O2/c1-3-5-6-7-8-12-15-19-22-26-29(31)27-23-20-17-14-11-9-10-13-16-18-21-25-28(30)24-4-2/h28,30H,3-27H2,1-2H3 NKVTYAQSEJBFHE-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID010691 CID_11305857 n-Hentriacontan-4-one-10-ol n-hentriacontan-4-one-10-ol CID_11305857 CCCCCCCCCCCCCCCCCCCCCC(CCCCCC(=O)CCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCC)))))))))O InChI=1S/C31H62O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-31(33)29-25-22-24-27-30(32)26-4-2/h31,33H,3-29H2,1-2H3 YYMDYQRVMDHIKC-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID010692 CID_129824588 Stigmast-5-ene-3beta,4alpha-diol stigmast-5-ene-3beta,4alpha-diol CID_129824588 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]([C@H]2O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H][C@H]6O))O)))))))))))))))))C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h11,18-24,26-27,30-31H,7-10,12-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-,29-/m1/s1 MOYBJCPSZDTMHJ-PAEPIACBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID010693 CID_85524814 Methyl 10-oxo-11-octadecynoate methyl-10-oxo-11-octadecynoate CID_85524814 ZINC000086038040 CCCCCCC#CC(=O)CCCCCCCCC(=O)OC CCCCCCC#CC=O)CCCCCCCCC=O)OC InChI=1S/C19H32O3/c1-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3 GCYUDDVCAGNKCZ-UHFFFAOYSA-N CC#CC(C)=O;COC(C)=O IMPPAT3_PHYID010694 CID_71332554 Methyl 8-oxooctadec-9-ynoate methyl-8-oxo-9-octadecynoate CID_71332554 CCCCCCCCC#CC(=O)CCCCCCC(=O)OC CCCCCCCCC#CC=O)CCCCCCC=O)OC InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3 NLEWYDKBCGSSNV-UHFFFAOYSA-N CC#CC(C)=O;COC(C)=O IMPPAT3_PHYID010695 CID_14582212 Methyl 9-methylene-8-oxoheptadecanoate methyl-9-methylene-8-oxoheptadecanoate CID_14582212 ZINC000086050956 CCCCCCCCC(=C)C(=O)CCCCCCC(=O)OC CCCCCCCCC=C)C=O)CCCCCCC=O)OC InChI=1S/C19H34O3/c1-4-5-6-7-8-11-14-17(2)18(20)15-12-9-10-13-16-19(21)22-3/h2,4-16H2,1,3H3 OPCAYVVIAWSNMJ-UHFFFAOYSA-N C=C(C)C(C)=O;COC(C)=O IMPPAT3_PHYID010696 CID_14582211 Methyl 10-methylene-9-oxooctadecanoate methyl-10-methylene-9-oxooctadecanoate CID_14582211 ZINC000086050960 CCCCCCCCC(=C)C(=O)CCCCCCCC(=O)OC CCCCCCCCC=C)C=O)CCCCCCCC=O)OC InChI=1S/C20H36O3/c1-4-5-6-7-9-12-15-18(2)19(21)16-13-10-8-11-14-17-20(22)23-3/h2,4-17H2,1,3H3 AWMXPBUJOVHPKE-UHFFFAOYSA-N C=C(C)C(C)=O;COC(C)=O IMPPAT3_PHYID010697 CID_129847920 Methyl (e)-11-methoxy-9-oxo-10-nonadecenoate methyl-(e)-11-methoxy-9-oxo-10-nonadecenoate CID_129847920 ZINC000238737248 CCCCCCCC/C(=C\C(=O)CCCCCCCC(=O)OC)/OC CCCCCCCC/C=C\C=O)CCCCCCCC=O)OC))))))))))))/OC InChI=1S/C21H38O4/c1-4-5-6-7-10-13-16-20(24-2)18-19(22)15-12-9-8-11-14-17-21(23)25-3/h18H,4-17H2,1-3H3/b20-18+ ZMUBBDGDFMAIMP-CZIZESTLSA-N CO/C(C)=C/C(C)=O;COC(C)=O IMPPAT3_PHYID010698 CID_5281128 (-)-Vernolic acid cis-12,13-epoxy-cis-9-octadecenoic acid CID_5281128 CHEBI:38300 ZINC000004097549 FF156V3318 SCHEMBL2507620 CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O CCCCC[C@@H]O[C@@H]3C/C=C\CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1 CCPPLLJZDQAOHD-BEBBCNLGSA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;C/C=C\C;CC(=O)O IMPPAT3_PHYID010699 CID_74977035 Delphinidin 3-sambubioside delphinidin-3-o-sambubioside CID_74977035 OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1 TWYYVOVDSNRIJM-UHFFFAOYSA-O C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;COC(C)OC;cOC(C)OC;cO;c[o+]c IMPPAT3_PHYID010700 CID_15559735 Hibiscetin hibiscetin CID_15559735 ZINC000015271652 SCHEMBL12640014 Oc1cc(cc(c1O)O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O Occcccc6O))O)))coccO)cO)ccc6c=O)c%10O))))O InChI=1S/C15H10O9/c16-5-3-8(19)11(21)15-9(5)12(22)13(23)14(24-15)4-1-6(17)10(20)7(18)2-4/h1-3,16-21,23H ZPFXBGIJKDANBP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID010701 CID_101939794 5,7,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one hibiscitrin CID_101939794 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O))O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21+/m1/s1 FYQLKIUMCHVQQI-MJWKVELYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010702 CID_44259992 Hibiscetin 3-glucoside hibiscin glucoside CID_44259992 OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)C(C([C@@H]1O)O)O OC[C@H]O[C@H]Occoccc6=O))cO)ccc6O))O)))))))cccO)ccc6)O))O))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16?,17?,21-/m1/s1 FYQLKIUMCHVQQI-BXSJDGCOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010703 CID_6589 2,3-Dimethylbutane 2,3-dimethylbutane|2,3-dimethyl butane CID_6589 CHEMBL1344453 CHEBI:141560 ZINC000001615316 68ISQ7A432 SCHEMBL23671 CC(C(C)C)C CCCC)C))C InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 ZFFMLCVRJBZUDZ-UHFFFAOYSA-N IMPPAT3_PHYID010704 CID_89437 Cyclohexanol, 1-methyl-4-(1-methylethyl)- 1-methyl-4-(1-methylethyl)-3-cyclohexenol|1-methyl-4-1-methylethyl)-cyclohexanol CID_89437 CHEBI:89236 ZINC000005440503 SCHEMBL3433997 CC(C1CCC(CC1)(C)O)C CCCCCCCC6))C)O)))))C InChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3 CMLYGGFIXXLYQT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID010705 CID_537126 2,4-Dimethylheptan-1-ol 2,4-dimethylheptan-1-ol CID_537126 SCHEMBL294810 CCCC(CC(CO)C)C CCCCCCCO))C)))C InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3 HVRFWRROUIDGQO-UHFFFAOYSA-N CO IMPPAT3_PHYID010706 CID_28639 2,2-Dimethyl-3-propyloxirane 2,2,-dimethyl-3-propyloxirane CID_28639 SCHEMBL1262344 CCCC1OC1(C)C CCCCOC3C)C InChI=1S/C7H14O/c1-4-5-6-7(2,3)8-6/h6H,4-5H2,1-3H3 ZWMFGIJPJXEKCV-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1(C)C IMPPAT3_PHYID010707 CID_3035567 Taxifolin-3-glucopyranoside taxifolin-3-o-beta-d-glucopyranoside CID_3035567 CHEMBL2332679 ZINC000013515285 MolPort-039-052-633 OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OccC6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1 FVQOMEDMFUMIMO-FHVPTPGYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 CO;CO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID010708 CID_156155 6''-O-Acetyldaidzin 6'-o-acetyl-daidzin CID_156155 CHEBI:133395 ZINC000015657708 D36K493J05 CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O CC=O)OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1 ZMOZJTDOTOZVRT-DODNOZFWSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;COC(C)=O;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010709 CID_347359 1,22-Docosanediol 1,22-docosanediol CID_347359 CHEMBL470773 SCHEMBL472790 OCCCCCCCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C22H46O2/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h23-24H,1-22H2 HIBKFQRBONXURO-UHFFFAOYSA-N CO IMPPAT3_PHYID010710 CID_5284648 3',4',7-Trihydroxyisoflavone 3'-hydroxydaidzein CID_5284648 CHEMBL13486 CHEBI:50399 ZINC000000391976 T08Y239E7Y SCHEMBL73012 MolPort-003-850-715 Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O Occcccc6)occc6=O))cccccc6)O))O InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H DDKGKOOLFLYZDL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID010711 CID_5315831 6''-O-Acetylgenistin "6'-o-acetyl-genistin|Genistin'6""-O-acetyl" CID_5315831 ZINC000015657766 TM9DKF05SX CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O CC=O)OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1 DXWGBJJLEDQBKS-LDBVRRDLSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;COC(C)=O;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID010712 CID_102239770 Hibiscone A hibiscone a CID_102239770 ZINC000085866982 CC([C@H]1CCc2c3[C@@H]1C[C@H](C)C(=O)c3oc2)C CC[C@H]CCcc[C@@H]6C[C@H]C)C=O)c6oc9))))))))))))C InChI=1S/C15H20O2/c1-8(2)11-5-4-10-7-17-15-13(10)12(11)6-9(3)14(15)16/h7-9,11-12H,4-6H2,1-3H3/t9-,11+,12+/m0/s1 OXGBVJBYGGQURY-MVWJERBFSA-N CC1CCC2CCCC3CCC1C23 OC1CCC2CCCC3COC1C23 O=C1CCC2CCCc3coc1c32 cC(=O)C;coc IMPPAT3_PHYID010713 CID_102090463 Hibiscone B hibiscone b CID_102090463 ZINC000085866993 CC([C@H]1C[C@@H](O)c2c3[C@@H]1C[C@H](C)C(=O)c3oc2)C CC[C@H]C[C@@H]O)cc[C@@H]6C[C@H]C)C=O)c6oc9))))))))))))C InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,12,16H,4-5H2,1-3H3/t8-,9+,10+,12+/m0/s1 IRUCCQNPZCEIEV-BTQIBKBOSA-N CC1CCC2CCCC3CCC1C23 OC1CCC2CCCC3COC1C23 O=C1CCC2CCCc3coc1c32 cC(=O)C;CO;coc IMPPAT3_PHYID010714 CID_3083888 Mansonone D mansonone d|Mansonone D|mansonone d CID_3083888 CHEMBL513280 SCHEMBL9863906 O=C1C(=Cc2c(C1=O)c(C)cc1c2C(C)CO1)C O=CC=CccC6=O))cC)ccc6CC)CO5))))))))))C InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3 LTOSSAVPMIKCBC-UHFFFAOYSA-N CC1CCC2C3CCCC3CCC2C1C OC1CCC2C3CCOC3CCC2C1O O=C1C=Cc2c(ccc3c2CCO3)C1=O CC1=CccC(=O)C1=O;cOC IMPPAT3_PHYID010715 CID_44259979 Gossypetin 3-glucoside gossypetin 3-glucoside CID_44259979 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O))O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2/t11-,14-,16?,17?,21+/m1/s1 TYEYAUURGXCDJR-BOWCBMMSSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010716 CID_14021480 Janerin janerin|Janerin CID_14021480 CHEMBL485808 ZINC000040943104 OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]1([C@H](C2)O)OC1 OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@][C@H]C5)O))OC3 InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1 HEJVISJCOQSDIH-URUZQALBSA-N CC1CC2C(CCC(C)C3CCC4(CC4)C32)C1C CC1CCC2C(C)C(O)OC2C2C1CCC21CO1 C=C1C(=O)OC2C1CCC(=C)C1CCC3(CO3)C12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O;C[C@]1(C)CO1 IMPPAT3_PHYID010717 CID_182337 [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate elegin|Elegin|19-desoxychlorojanerin CID_182337 CHEMBL4291503 ZINC000004073948 MolPort-002-524-576 ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C ClC[C@@]O)[C@@H]O)C[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)C=C)C InChI=1S/C19H23ClO6/c1-8(2)17(22)25-12-5-9(3)11-6-13(21)19(24,7-20)15(11)16-14(12)10(4)18(23)26-16/h11-16,21,24H,1,3-7H2,2H3/t11-,12-,13-,14+,15-,16-,19+/m0/s1 ONMAQPPVCANFPB-URUZQALBSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CCl;CO;C=C1CCOC1=O;C=C(C)C;C=C(C)C(=O)OC IMPPAT3_PHYID010718 CID_182408 Chlorojanerin chlorojanerin CID_182408 ZINC000005157431 OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]([C@H](C2)O)(O)CCl OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@][C@H]C5)O))O)CCl InChI=1S/C19H23ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h11-16,21-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1 UHEMKMBRGXUBMJ-URUZQALBSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O;CCl IMPPAT3_PHYID010719 CID_189559 4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy- scopoletin-beta-d-galactoside CID_189559 OC[C@H]1O[C@@H](Oc2cc3occc(=O)c3cc2OC)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3/t12-,13+,14+,15-,16-/m1/s1 ZYABBRRWIPMTME-LYYZXLFJSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1CCOC2CC(OC3CCCCO3)CCC12 O=c1ccoc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC IMPPAT3_PHYID010720 CID_323958 (3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate hippomanin a CID_323958 OC1OC2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)22-13(43-27(23)41)5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 MXXKTYINRPDXEE-UHFFFAOYSA-N CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1)C1CCCCC1 OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1)C1CCCCC1 O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1)c1ccccc1 COC(O)C;cC(=O)OC;cO;CO IMPPAT3_PHYID010721 CID_54037230 Hiptagin hiptagin CID_54037230 ZINC000238776788 [O-][N+](=O)CCC(=O)O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@H]([C@@H]([C@H]1OC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-] [O-][N+]=O)CCC=O)O[C@@H]O[C@H]COC=O)CC[N+]=O)[O-])))))))[C@H][C@@H][C@H]6OC=O)CC[N+]=O)[O-])))))))O))OC=O)CC[N+]=O)[O-] InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-16(38-12(24)2-6-20(30)31)15(27)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15+,16-,17-,18+/m1/s1 LJVCXBYIAUSOIN-PRNPZUBZSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C[N+](=O)[O-];CC(=O)O[C@@H](C)OC;COC(C)=O;CC(=O)OC;CO IMPPAT3_PHYID010722 CID_101289832 Mitiphylline mitiphylline|Mitiphylline CID_101289832 ZINC000255256790 CN[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C CN[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C31H49NO6/c1-18-28(32-4)25(35-5)16-27(37-18)38-21-8-11-29(2)20(15-21)6-7-24-23(29)9-12-30(3)22(10-13-31(24,30)34)19-14-26(33)36-17-19/h14,18,20-25,27-28,32,34H,6-13,15-17H2,1-5H3/t18-,20-,21+,22-,23+,24-,25+,27+,28-,29+,30-,31+/m1/s1 OVMMEOOJBFLIFD-YMGWXTTKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;CNC;COC;C[C@H](OC)OC;CO IMPPAT3_PHYID010723 CID_12310532 Holadienine holadienine CID_12310532 ZINC000153384347 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C))))))))))))))C InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1 PSOQPSXOOXHHBU-LJZXKFISSA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13 CC1=CC(=O)C=CC1;CN(C)C IMPPAT3_PHYID010724 CID_320374 Holafebrine holafebrine CID_320374 CHEMBL2112761 ZINC000005439454 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C InChI=1S/C21H35NO/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12,22H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1 FLEBIYNUTZNISZ-YZXCLFAISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CN;CC=C(C)C IMPPAT3_PHYID010725 CID_12310556 Holarrhenine holarrhenine CID_12310556 ZINC000039205635 T3M9HB3VDU SCHEMBL4994484 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]O)[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,23-,24+/m0/s1 QESDNCVYXJTJRY-NFKVXLAQSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID010726 CID_15559632 Holarrhimine holarrhimine CID_15559632 ZINC000034582439 OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N OC[C@]CC[C@H][C@H][C@@H]6CC[C@@H]9[C@@H]N)C))))))CC=C[C@]6C)CC[C@@H]C6)N InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 ZCBATDUBXUJVRC-LQOGWUMHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CN;CC=C(C)C IMPPAT3_PHYID010727 CID_551434 Kurchine norconessine|Isoconessimine|Kurchine|isoconessimine|kurchine|iso-conessimine|nor-conessine CID_551434 SCHEMBL2477158 CNC1CCC2(C(=CCC3C2CCC24C3CCC4C(N(C2)C)C)C1)C CNCCCCC=CCCC6CCCC6CCC5CNC8)C))C)))))))))))))C6))C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3 UBWOPONWVXRTKE-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CNC;CN(C)C;CC=C(C)C IMPPAT3_PHYID010728 CID_6857491 Conanine conanine CID_6857491 CHEBI:35655 CN1C[C@]23[C@@H]([C@@H]1C)CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)CCCCC2CC1 CNC[C@@][C@@H][C@@H]5C))CC[C@H]5[C@H][C@H]CC9))[C@@]C)CCCCC6CC%10 InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1 ICKQFGPZAUSMPE-PFKVMXGZSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 CN(C)C IMPPAT3_PHYID010729 CID_442979 Kurchessine kurchiphylline|kurchiphyllamine|Kurchiphyllamine|Kurchiphylline|alpha-kurchessine|kurchessine CID_442979 CHEMBL344384 CHEBI:6145 ZINC000004098877 618227L15H SCHEMBL2230965 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C))))))))C6))C)))))C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 YTNIUPZRMQLHNV-XSIUSZODSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CN(C)C;CC=C(C)C IMPPAT3_PHYID010730 CID_20054951 Kurcholessine kurcholessine|Kurcholessine CID_20054951 ZINC000118913770 993ECR9G0R SCHEMBL5002310 O[C@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C O[C@H]C[C@@]O)[C@H]C)[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21+,22-,23-,24+,25-/m1/s1 OXOKQBJXPMVNLS-QTGGLPCTSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 CO;CN(C)C IMPPAT3_PHYID010731 CID_101686 Conimine conimine|conimine CID_101686 ZINC000006067072 CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C)))))))))))))C6))C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 SHCHXCXYUPHKHW-QLPKIABKSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CNC;CC=C(C)C IMPPAT3_PHYID010732 CID_11723249 Holaphyllamine holaphyllamine CID_11723249 ZINC000034645387 SCHEMBL8408186 N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H33NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12,22H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 GPRZXDPWGLHIQE-QGVNFLHTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CN;CC=C(C)C;CC(C)=O IMPPAT3_PHYID010733 CID_9973861 Holaphylline holaphylline CID_9973861 ZINC000034059103 CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C))))))))C6))C InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20,23H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1 OWRKWFAIPXJPJE-BIBIXIOVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CNC;CC=C(C)C;CC(C)=O IMPPAT3_PHYID010734 CID_12303831 Conessimine conessimine|conessimine CID_12303831 CHEMBL2262636 ZINC000118913762 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C)))))))))))))C6))C)))))C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 PHYSDIZFXRPRAH-ALCLCTQTSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CNC;CC=C(C)C IMPPAT3_PHYID010735 CID_9873539 11beta-Hydroxyboldione kurchinicin CID_9873539 ZINC000013513686 5716EN1N08 SCHEMBL4263827 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@@H]O)C[C@][C@H]6CCC5=O)))))C)))))))))C InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 ZHOLUHXKCIXGSR-KCZNZURUSA-N CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1 O=C1C=CC2C(=C1)CCC1C2CCC2C(=O)CCC21 CC1=CC(=O)C=CC1;CO;CC(=O)C IMPPAT3_PHYID010736 CID_111337 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione kurchinin|Kurchinin CID_111337 CHEBI:34139 ZINC000004706361 3EYK2B885X SCHEMBL4263753 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@H]6CCC5=O)))))C)))))))))C InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1 ZHOLUHXKCIXGSR-GBHAUCNQSA-N CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1 O=C1C=CC2C(=C1)CCC1C2CCC2C(=O)CCC21 CC1=CC(=O)C=CC1;CO;CC(=O)C IMPPAT3_PHYID010737 CID_101672255 Norholadiene norholadiene|Norholadiene CID_101672255 ZINC000153384627 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](NC2)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C))))))))))))))C InChI=1S/C21H29NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11,13,16-19,22H,3-6,8,10,12H2,1-2H3/t13-,16+,17+,18-,19-,20-,21-/m0/s1 RYMSXDCZDKINTN-BDOTYWONSA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13 CC1=CC(=O)C=CC1;CNC IMPPAT3_PHYID010738 CID_101672378 Pubescimine pubescimine|Pubescimine CID_101672378 CN(C1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C CNCCC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17?,18-,19+,20-,21-,22-,23-,24+/m0/s1 QESDNCVYXJTJRY-IINYINBQSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID010739 CID_72313 Pubescine (-)-aricine|pubescine|Pubescine|pubescine(4,6-dien-3-oxo-n-demethylconanine) CID_72313 CHEMBL1329821 ZINC000055300968 TP250R6K5B SCHEMBL1654918 MolPort-000-723-584 COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC COcccccc6)[nH]cc5CCN[C@H]6C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1 KXEMQEGRZWUKJS-RURTYGRKSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 cOC;c[nH]c;CN(C)C;COC(=O)C(=COC)C IMPPAT3_PHYID010740 CID_22214027 Conessidine conessidine|conessidine|Conessidine CID_22214027 CHEMBL2262847 ZINC000118921504 CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 CHMBCKMSXBNZSX-QLPKIABKSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123 CNC;CC=C(C)C;CC=NC IMPPAT3_PHYID010741 CHEMSPIDER_4476703 Holafrine Holafrine|holafrine O=C(O[C@@H]1CC2C(C3[C@@]41CNC([C@H]4CC3)C)CC=C1[C@]2(C)CC[C@@H](C1)N(C)C)CC=C(C)C O=CO[C@@H]CCCC[C@]6CNC[C@H]5CC8)))C))))))CC=C[C@]6C)CC[C@@H]C6)NC)C))))))))))))))CC=CC)C InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29?/m0/s1 MDIHJZIBYXGUFH-YBVJDGITSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CC(=O)OC;CNC;CC=C(C)C;CN(C)C IMPPAT3_PHYID010742 CID_101306734 Holadysone holadysone|11α-,20-dihydroxy-18,20-epoxypregna-1,4-dien-3-one (holadysone)|11α-,20-dihydroxy-18,20-epoxypregna-1,4-dien-3-one (holadysone) CID_101306734 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3C(OC2)(C)O)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5COC8))C)O))))))))))))))C InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,19-,20?,21+/m0/s1 XVJVYYOTHOAHCB-ROOATRLVSA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24COCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23COCC2CCC13 CC1=CC(=O)C=CC1;CO;COC(C)(O)C IMPPAT3_PHYID010743 CAS_84294-76-8 Holarricine holarricine OC[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N OC[C@]CC=O)[C@H][C@H][C@@H]6CC=O)[C@@H]9[C@@H]N)C))))))CC=C[C@]6C)CC[C@@H]C6)N InChI=1S/C21H32N2O3/c1-11(22)18-16(25)8-15-14-4-3-12-7-13(23)5-6-20(12,2)19(14)17(26)9-21(15,18)10-24/h3,11,13-15,18-19,24H,4-10,22-23H2,1-2H3/t11-,13-,14-,15-,18-,19+,20-,21+/m0/s1 FAXPUMXEROXVIL-AOESGJPPSA-N CC1CC2CC(C)C3C4CCCCC4CCC3C2C1 OC1CC2CC(O)C3C4CCCCC4CCC3C2C1 O=C1CC2CC(=O)C3C4CCCCC4=CCC3C2C1 CO;CC(=O)C;CN;CC=C(C)C IMPPAT3_PHYID010744 CID_101967079 Holantosine A holantosine a CID_101967079 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@]2(O)CC[C@@H]4C(OC3)(C)O)C)O[C@@H]([C@H]1N)C CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6O)CC[C@@H]5COC8))C)O))))))))))))))C))))))O[C@@H][C@H]6N))C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26?,27+,28+/m1/s1 XPLAXRSHXHPUNS-FCWRMTCOSA-N C1CCC(CC2CCC3C(CCC4C3CCC35CCCC3CCC45)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 COC;CN;C[C@H](OC)OC;CO;COC(C)(O)C IMPPAT3_PHYID010745 CID_12310550 Holantosine B holantosine b CID_12310550 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@@]52CC[C@@H]4[C@](O5)(OC3)C)C)O[C@@H]([C@H]1N)C CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6CC[C@@H]5[C@]O6)OC8))C))))))))))))))C))))))O[C@@H][C@H]6N))C InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26+,27+,28?/m1/s1 WBFUKUDNJLPCFA-AEZDWOFXSA-N C1CCC(CC2CCC3C(CCC4C3CCC35CCC6CC43CCC65)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 CN;COC;C[C@H](OC)OC;CO[C@](C)(C)OC IMPPAT3_PHYID010746 CHEMSPIDER_10181198 Regholarrhenine A Regholarrhenine A O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C))))))))))))))C InChI=1S/C22H31NO2/c1-13-17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)12-23(13)3/h8-10,13,16-20,25H,4-7,11-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22-/m0/s1 FNCKOVJIJVZKHE-OIPWLAMZSA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13 CC1=CC(=O)C=CC1;CO;CN(C)C IMPPAT3_PHYID010747 CHEMSPIDER_10181197 Regholarrhenine B Regholarrhenine B O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](NC2)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C))))))))))))))C InChI=1S/C21H29NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,12,15-19,22,24H,3-6,10-11H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1 VZEOMTUPOPCHIZ-RSOCUBRASA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13 CC1=CC(=O)C=CC1;CO;CNC IMPPAT3_PHYID010748 CID_101529337 Regholarrhenine D regholarrhenine d|Regholarrhenine D CID_101529337 ZINC000153116199 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)O)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)O))C)))))))))))))C6))C)))))C InChI=1S/C23H38N2O/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)26/h5,15,17-21,26H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 IJXJZTJHUIMUND-ALCLCTQTSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CC=C(C)C;CN(O)C IMPPAT3_PHYID010749 CID_101529338 Regholarrhenine E regholarrhenine e|Regholarrhenine E CID_101529338 ZINC000255257157 O[C@@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C O[C@@H]C[C@@]O)[C@H]C)[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,25-/m1/s1 OXOKQBJXPMVNLS-WBYSGCIYSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 CO;CN(C)C IMPPAT3_PHYID010750 CID_14543701 Regholarrhenine F regholarrhenine f|Regholarrhenine F CID_14543701 ZINC000121266054 OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C OC[C@]CC[C@H][C@H][C@@H]6CC[C@@H]9[C@@H]NC)C))C))))))CC=C[C@]6C)CC[C@@H]C6)NC)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1 UCNIUVSOJLHWRM-DPBQVHGISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CN(C)C;CC=C(C)C IMPPAT3_PHYID010751 CID_12303820 Conarrhimine conarrhimine|conarrhimine CID_12303820 ZINC000153115156 N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C)))))))))))))C6))C InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,13,15-19,23H,4-12,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 WXUYRHRCXDRFJK-LQOGWUMHSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN;CNC;CC=C(C)C IMPPAT3_PHYID010752 CID_101306836 Holantosine C holantosine c CID_101306836 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@]2(O)CC[C@@H]4[C@](OC3)(C)O)C)O[C@H]([C@@H]1N)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6O)CC[C@@H]5[C@]OC8))C)O))))))))))))))C))))))O[C@H][C@@H]6N))C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26+,27-,28-/m0/s1 XPLAXRSHXHPUNS-AJXXJKKOSA-N C1CCC(CC2CCC3C(CCC4C3CCC35CCCC3CCC45)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC35COCC3CCC45)C2)OC1 COC;CN;C[C@H](OC)OC;CO;CO[C@@](C)(O)C IMPPAT3_PHYID010753 CID_101316776 Holantosine D holantosine d CID_101316776 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@@]52CC[C@@H]4[C@](O5)(OC3)C)C)O[C@H]([C@@H]1N)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@]6CC[C@@H]5[C@]O6)OC8))C))))))))))))))C))))))O[C@H][C@@H]6N))C InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28?/m0/s1 WBFUKUDNJLPCFA-DRTPBXFPSA-N C1CCC(CC2CCC3C(CCC4C3CCC35CCC6CC43CCC65)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC35COC6OC43CCC65)C2)OC1 CN;COC;C[C@H](OC)OC;CO[C@](C)(C)OC IMPPAT3_PHYID010754 CAS_1433-89-2 Kurchiline kurchiline CN([C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)C CN[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6CC[C@@H]5C=O)C))))))C)))))))))))C InChI=1S/C23H39NO2/c1-14(25)17-8-9-18-16-7-6-15-12-20(24(4)5)21(26)13-23(15,3)19(16)10-11-22(17,18)2/h15-21,26H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21+,22+,23-/m0/s1 GJSNFPYLOSEROJ-PWFQONRBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CN(C)C;CO;CC(C)=O IMPPAT3_PHYID010755 CID_5282941 Isoricinoleic Acid 9-d-hydroxy-cis-12-octadecenoic acid|isoricinoleic acid|9-hydroxy-cis-12-octadecenoic acid (isoricinoleic acid)|9-hydroxy-cis-12-octadecenoic acid (isoricinoleic acid)|Isoricinoleic acid CID_5282941 CHEBI:165774 SCHEMBL16774496 CCCCC/C=C\CCC(CCCCCCCC(=O)O)O CCCCC/C=C\CCCCCCCCCCC=O)O)))))))))O InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- BNZYDQIAPCVNAT-VURMDHGXSA-N C/C=C\C;CC(=O)O;CO IMPPAT3_PHYID010756 CID_102093825 7-Hydroxyconessine 7alpha-hydroxyconessine CID_102093825 ZINC000095912001 O[C@@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C O[C@@H]C=CC[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C InChI=1S/C24H40N2O/c1-15-18-6-7-20-22-19(9-11-24(18,20)14-26(15)5)23(2)10-8-17(25(3)4)12-16(23)13-21(22)27/h13,15,17-22,27H,6-12,14H2,1-5H3/t15-,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 LDSAFYKZSKWMNQ-SRLNFEISSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CO;CC(=CC)C;CN(C)C IMPPAT3_PHYID010757 CID_102093821 Dihydroisoconessimine dihydroisoconessimine CID_102093821 CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C CN[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C))))))))))))))C InChI=1S/C23H40N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h15-21,24H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23-/m0/s1 ROMMFYOMFNJWDB-JHITXLNUSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 CNC;CN(C)C IMPPAT3_PHYID010758 CID_5318883 Kurchaline Kurchaline|kurchaline CID_5318883 C/C=C/1\C(O)CC2C1(C)CCC1C2CC=C2C1(C)CC(O)C(C2)N(C)C C/C=C\CO)CCC\5C)CCCC6CC=CC6C)CCO)CC6)NC)C InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h6-7,15,17-21,25-26H,8-13H2,1-5H3/b16-6+ LWZNDYKDUGVSBN-OMCISZLKSA-N CC1CCC2C1CCC1C3CCCCC3CCC21 CC1CCC2C1CCC1C3CCCCC3CCC21 C=C1CCC2C1CCC1C3CCCCC3=CCC21 C/C=C(\C)C;CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID010759 CID_102093813 Holadysine holadysine CID_102093813 ZINC000153045488 CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)NC CC[C@H]C=O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@H]C6)NC InChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h6,15-19,23H,5,7-13H2,1-4H3/t15-,16-,17+,18+,19+,21+,22-/m1/s1 QCJJVDOQIBEJFX-YVBZONKWSA-N CC1CC2CCC3C4CCCCC4CCC3C2C1 OC1CC2CCC3C4CCCCC4CCC3C2C1 O=C1CC2CCC3C4CCCCC4=CCC3C2C1 CC(=O)C;CC=C(C)C;CNC IMPPAT3_PHYID010760 CID_132602823 Holadysamine holadysamine CID_132602823 CNC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(O)C)C)C1)C CNCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC=C5CO)C))))))C))))))))C6))C InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14?,16?,17-,19-,20-,21-,22+/m0/s1 XGTRFWNUPBJUPH-YSFFVJTJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2CCC3C4CCCCC4=CCC3C2C1 CNC;CC=C(C)C;CO IMPPAT3_PHYID010761 CID_132918182 Antidysentericine antidysentericine CID_132918182 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4C(NC2=O)C)C1)C)C CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5CNC8=O)))C)))))))))))))C6))C)))))C InChI=1S/C23H36N2O/c1-14-18-7-8-20-17-6-5-15-13-16(25(3)4)9-11-22(15,2)19(17)10-12-23(18,20)21(26)24-14/h5,14,16-20H,6-13H2,1-4H3,(H,24,26)/t14?,16-,17+,18+,19-,20-,22-,23-/m0/s1 BEERHVKGSHXGPX-OXFPABETSA-N CC1CCC2CCC3C4CCC5CCCCC5C4CCC123 OC1NCC2CCC3C4CCC5CCCCC5C4CCC213 O=C1NCC2CCC3C4CC=C5CCCCC5C4CCC123 CN(C)C;CC=C(C)C;CNC(=O)C IMPPAT3_PHYID010762 CID_76308534 Holanamine holanamine CID_76308534 CHEMBL2262648 ZINC000118921497 O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N=C2)C)C O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C))))))))))))))C InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1 IRJULQGCGHNQDS-RSOCUBRASA-N CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 O=C1C=CC2C(=C1)CCC1C2CCC23C=NCC2CCC13 CC1=CC(=O)C=CC1;CO;CC=NC IMPPAT3_PHYID010763 CID_10404353 Prudomestin 5,7-dihydroxy-8,4'-dimethoxyflavonol|prudomestin|Prudomestin CID_10404353 CHEMBL478812 CHEBI:174447 ZINC000014779724 MolPort-035-705-978 COc1ccc(cc1)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O COcccccc6))coccOC))cO)ccc6c=O)c%10O))))O InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3 HLSIOUXODPWHFI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID010764 CID_72909 2-Amino-1,4-naphthoquinone 2-aminonaphthaquinone|2-aminonaphthoquinone CID_72909 CHEMBL415711 ZINC000011525762 7GHA3V7I78 SCHEMBL228360 MolPort-001-836-886 O=C1C=C(N)C(=O)c2c1cccc2 O=CC=CN)C=O)cc6cccc6 InChI=1S/C10H7NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H,11H2 CYCRZLRIJWDWCM-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 NC1=CC(=O)ccC1=O IMPPAT3_PHYID010765 CID_179482 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid 2-alpha,3-alpha-dihydroxy-olean-12-en-28-oic-acid|2alpha,3alpha-dihydroxyolean-12-en-28-oic acid|2alpha,3alpha-dihydroxyolean-l2-en-28-oic acid CID_179482 SCHEMBL5797458 O[C@@H]1C[C@@]2(C)C(C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C O[C@@H]C[C@@]C)CC[C@@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1 MDZKJHQSJHYOHJ-LJJNEPIXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010766 CID_101949577 24-Ethylcholest-22-en-3alpha-ol 24-ethyl-cholest-22-en-3alpha-ol CID_101949577 CCC(C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@H](C2)O)C CCCCC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CC[C@H]C6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 CSVWWLUMXNHWSU-BPPXROBHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;C/C=C/C IMPPAT3_PHYID010767 CID_71430886 Bullatantriol bullatantriol CID_71430886 CHEBI:132904 ZINC000096023718 SCHEMBL20258525 MolPort-035-706-274 O[C@@H]1CC[C@]([C@H]2[C@@]1(C)CC[C@@H]2CC(O)(C)C)(C)O O[C@@H]CC[C@][C@H][C@@]6C)CC[C@@H]5CCO)C)C))))))))C)O InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1 JQHTXZNYHSCIFE-FPVZYODXSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CO IMPPAT3_PHYID010768 CID_101634632 1,4,7-Eudesmanetriol 1beta,4beta, 7alpha-trihydroxyeudesmane|1β,4β,7α-trihydroxyeudesmane CID_101634632 CHEMBL4217186 CHEBI:132902 ZINC000096023735 MolPort-039-338-089 CC([C@]1(O)CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C CC[C@]O)CC[C@@][C@@H]C6)[C@@]C)O)CC[C@H]6O))))))C)))))C InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 HZQODNRPUJAVLV-ZSAUSMIDSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID010769 CID_91884956 Homalomenol A homalomenol a CID_91884956 CHEBI:132900 ZINC000096023717 MolPort-035-706-273 CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)C CC=C[C@H]CC[C@@][C@@H]5[C@@]C)O)CC[C@H]6O))))))C))))))C InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 FKMCEEHVCIIPLE-ZSAUSMIDSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC(C)=CC;CO IMPPAT3_PHYID010770 CID_101634633 Homalomenol B homalomenol b CID_101634633 CHEBI:132901 ZINC000238769039 CC(=C)C[C@H]1CC[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C CC=C)C[C@H]CC[C@@][C@@H]5[C@@]C)O)CC[C@H]6O))))))C InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1 PECCCWAOADXQBC-ZSAUSMIDSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 C=C(C)C;CO IMPPAT3_PHYID010771 CID_121596197 Homalomenol C homalomenol c CID_121596197 CHEBI:132870 ZINC000169653739 CC([C@H]1CC[C@]2([C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O)C)C CC[C@H]CC[C@][C@@H]5[C@H]O[C@]5O)CC[C@@]6C)O))))))))C)))))C InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1 DHUDRGOPTAAHRB-ARSDKDGVSA-N C1CC2CC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 C[C@](O)(C)OC;CO IMPPAT3_PHYID010772 CID_101712280 Homalomenol D homalomenol d CID_101712280 CHEBI:132871 ZINC000238738838 CC([C@@H]1CC[C@@]2([C@H]1[C@H]1O[C@@H]2CC[C@@]1(C)O)C)C CC[C@@H]CC[C@@][C@H]5[C@H]O[C@@H]5CC[C@@]6C)O))))))))C)))))C InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(17-11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15+/m0/s1 YEBFCABPNPSILV-RUDNTAQLSA-N C1CC2CC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 COC;CO IMPPAT3_PHYID010773 CID_6712231 (+)-Hopeaphenol hopeaphenol CID_6712231 CHEMBL1981938 Oc1ccc(cc1)[C@@H]1[C@@H]([C@@H]2[C@@H](c3ccc(cc3)O)c3c(O)cc(cc3C3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2C(c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O Occcccc6))[C@@H][C@@H][C@@H][C@@H]cccccc6))O)))))ccO)cccc6Ccc%11ccO)cc6O[C@@H]9cccccc6))O))))))))))))))))O)))))))cccO)ccc6Ccc%11cO)ccc6)O))))))[C@H]O5)cccccc6))O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53?,54?,55+,56+/m0/s1 YQQUILZPDYJDQJ-BQKWOQCQSA-N C1CCC(C2CC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4CC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)CC1 C1CCC(C2OC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4OC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)CC1 c1ccc(C2Oc3cccc4c3C2c2ccccc2C(c2ccccc2)C4C2c3cccc4c3C(c3ccccc3C2c2ccccc2)C(c2ccccc2)O4)cc1 cO;cOC IMPPAT3_PHYID010774 CID_44257198 Dichotosin dichotosin CID_44257198 CHEBI:166616 OCC1O[C@@H](Oc2cc(OC)cc3c2CC[C@H](O3)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC))ccc6CC[C@H]O6)cccccc6))OC))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H28O9/c1-28-13-5-3-12(4-6-13)16-8-7-15-17(30-16)9-14(29-2)10-18(15)31-23-22(27)21(26)20(25)19(11-24)32-23/h3-6,9-10,16,19-27H,7-8,11H2,1-2H3/t16-,19?,20+,21-,22?,23+/m0/s1 MPDDNOZYQCUCDA-VXRMHVKASA-N C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID010775 CID_44257199 Dichotosinin dichotosinin CID_44257199 OCC1O[C@@H](Oc2cc(OC)cc3c2CCC(O3)c2ccc(c(c2)OC)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC))ccc6CCCO6)cccccc6)OC)))OC))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C24H30O10/c1-29-13-9-17-14(5-7-15(32-17)12-4-6-16(30-2)19(8-12)31-3)18(10-13)33-24-23(28)22(27)21(26)20(11-25)34-24/h4,6,8-10,15,20-28H,5,7,11H2,1-3H3/t15?,20?,21-,22+,23?,24-/m1/s1 UQVHQQQKJXHPAP-ZHHHSVGMSA-N C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID010776 CID_11182062 Procyanidin C2 procyanidin c2|Procyanidin C2 CID_11182062 CHEBI:75644 ZINC000096095373 SCHEMBL18732034 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@H]cccccc6)O))O)))))[C@H][C@@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))cccccc6)O))O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1 MOJZMWJRUKIQGL-WNCKYJNFSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC45)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6CCC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID010777 CID_11032594 Osmaronin 1-cyano-3-beta-d-glucopyranosyloxy-2-methylpropene CID_11032594 CHEBI:173851 OC[C@H]1O[C@@H](OC/C(=C\C#N)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C\C#N)))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 DAVUWBZDLSJMFA-GMLQCYRESA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;C/C(C)=C\C#N IMPPAT3_PHYID010778 CID_5280691 p-Coumaroylagmatine p-coumaroylagmatine CID_5280691 CHEMBL568603 CHEBI:86080 ZINC000001529973 SCHEMBL5610628 O=C(/C=C/c1ccc(cc1)O)NCCCCN=C(N)N O=C/C=C/cccccc6))O)))))))NCCCCN=CN)N InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+ AKIHYQWCLCDMMI-VMPITWQZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)NC;cO;CN=C(N)N IMPPAT3_PHYID010779 CID_185872 Epiheterodendrin (r)-epi-heterodendrin|epiheterodendrin CID_185872 OC[C@H]1O[C@@H](O[C@H](C(C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC)C))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 CQWWASNOGSDPRL-OVHRRVLLSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID010780 CID_189811 2'-Deoxymugineic acid 2-deoxymugineic acid|2' -deoxymugineic acid|2'-deoxymugineic acid CID_189811 CHEBI:19274 ZINC000005134109 SCHEMBL1059538 O[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O O[C@H]C=O)O))CCN[C@H]C=O)O))CCNCC[C@H]4C=O)O InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 CUZKLRTTYZOCSD-CIUDSAMLSA-N C1CCC1 C1CNC1 C1CNC1 CO;CC(=O)O;CNC;CN(C)C IMPPAT3_PHYID010781 CID_5379265 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 3,4,5-tri-me ether-3,4,5,5,7-pentahydroxyflavone|5,7-dihydroxy-3',4',5'-trimethoxy-flavone CID_5379265 CHEMBL486590 CHEBI:543745 ZINC000005732688 SCHEMBL4918477 MolPort-006-069-397 COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O COccOC))cccc6OC))))ccc=O)cco6)cccc6O)))O InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3 CPCPHNWWTJLXKQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID010782 CID_78736 1-(3-Aminopropyl)imidazole 1-(3-amino-propyl)-pyrollinium CID_78736 CHEMBL3984871 ZINC000002539270 SCHEMBL78110 MolPort-001-791-771 NCCCn1cncc1 NCCCncncc5 InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2 KDHWOCLBMVSZPG-UHFFFAOYSA-N C1CCCC1 C1CNCN1 c1c[nH]cn1 CN;cn(C)c;cnc IMPPAT3_PHYID010783 CID_8134 2-(2-Methoxyethoxy)ethanol 3-hydroxy-mugenic-acid CID_8134 CHEMBL1235250 CHEBI:44836 ZINC000001577245 465DDJ8G8K SCHEMBL15778 MolPort-001-793-101 COCCOCCO COCCOCCO InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3 SBASXUCJHJRPEV-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID010784 CID_45485025 Hordatine A hordatine a CID_45485025 CHEMBL567589 CHEBI:5762 ZINC000049694403 O=C(/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCN=C(N)N)[C@H](O2)c1ccc(cc1)O)NCCCCN=C(N)N O=C/C=C/cccccc6)[C@H]C=O)NCCCCN=CN)N)))))))))[C@H]O5)cccccc6))O))))))))))))))NCCCCN=CN)N InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1 KVYNYRIOAYQBFK-AIIPJEMGSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C(=O)NC;CN=C(N)N;CNC(C)=O;cOC;cO IMPPAT3_PHYID010785 CID_72193633 Hordatine B hordatine b CID_72193633 CHEBI:5763 ZINC000096061850 COc1cc(/C=C/C(=O)NCCCCN=C(N)N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)c1ccc(cc1)O COccc/C=C/C=O)NCCCCN=CN)N)))))))))))ccc6O[C@@H][C@H]5C=O)NCCCCN=CN)N))))))))))cccccc6))O InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1 LRLXAXGCQUOKIO-LHYVIZPNSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 cOC;c/C=C/C(=O)NC;CN=C(N)N;CNC(C)=O;cO IMPPAT3_PHYID010786 CID_472107 (1H-Indol-3-yl)methanamine 1h-indole-3-methanamine CID_472107 CHEMBL6509 CHEBI:65009 ZINC000000152322 SCHEMBL701395 MolPort-000-001-261 NCc1c[nH]c2c1cccc2 NCcc[nH]cc5cccc6 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 JXYGLMATGAAIBU-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CN;c[nH]c IMPPAT3_PHYID010787 CID_46926108 Chlorophyll B chlorophyll b CID_46926108 CHEBI:27888 5712ZB110R SCHEMBL38268 COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C=O)CC)/c(c3C)C=C.[Mg+2] COC=O)[C@@H]/C=C/N=C[C@H][C@@H]/5CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C)))))))))C))/C=c\[n-]/c=C\C=N/C=C\c[n-]c\%16cC%19=O))c5C)))))))/C=C5C=O)))CC)))))))/cc\5C))C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 NSMUHPMZFPKNMZ-VBYMZDBQSA-M CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3 OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3 O=C1Cc2c3nc(cc4ccc(cc5nc(cc6cc1c2[n-]6)C=C5)[n-]4)CC3 COC(C)=O;cnc;C/C=C(/C)C;c[n-]c;cC(=O)C;cC(C)=C(C=O)c;cC=C;[Mg+2] IMPPAT3_PHYID010788 CID_134774 N-(3-Carboxy-2,3-dihydroxypropyl)-4-((carboxymethyl)amino)threonine distichonic acid a CID_134774 OC(=O)CNC[C@H]([C@@H](C(=O)O)NCC(C(C(=O)O)O)O)O OC=O)CNC[C@H][C@@H]C=O)O))NCCCC=O)O))O))O)))))O InChI=1S/C10H18N2O9/c13-4(1-11-3-6(15)16)7(9(18)19)12-2-5(14)8(17)10(20)21/h4-5,7-8,11-14,17H,1-3H2,(H,15,16)(H,18,19)(H,20,21)/t4-,5?,7+,8?/m1/s1 MTSCMKDFRXDNNA-RCAXORGESA-N CC(=O)O;CNC;CO IMPPAT3_PHYID010789 CID_11067153 Mugineic acid mugineic acid|mugineic acid, 2'-deoxy CID_11067153 CHEBI:25426 KR256JY76I SCHEMBL1062827 O[C@H](C(=O)O)CCN[C@@H]([C@H](CN1CC[C@H]1C(=O)O)O)C(=O)O O[C@H]C=O)O))CCN[C@@H][C@H]CNCC[C@H]4C=O)O)))))))O))C=O)O InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1 GJRGEVKCJPPZIT-JBDRJPRFSA-N C1CCC1 C1CNC1 C1CNC1 CO;CC(=O)O;CNC;CN(C)C IMPPAT3_PHYID010790 CID_66868 Porphyrin porphyrin CID_66868 C1=C/C/2=C/c3ccc([nH]3)/C=c/3\[nH]/c(=C\C4=N/C(=C\C1=N2)/C=C4)/cc3 C=C/C=C/cccc[nH]5)/C=c\[nH]/c=C\C=N/C=C\C%18=N\%17)))/C=C5))))))/cc\5 InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- JZRYQZJSTWVBBD-CEVVSZFKSA-N C1CC2CC1CC1CCC(C1)CC1CCC(C1)CC1CCC(C1)C2 C1CC2CC3CCC(CC4CCC(CC5CCC(CC1N2)N5)N4)N3 C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3 cC=Cc;c[nH]c;cnc IMPPAT3_PHYID010791 CID_122640 Decanoyl acetaldehyde decanoyl acetaldehyde|houttuynin|Decanoyl acetaldehyde CID_122640 CHEMBL443876 CHEBI:80815 ZINC000044307421 NKP6GP1IRH SCHEMBL1144900 CCCCCCCCCC(=O)CC=O CCCCCCCCCC=O)CC=O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3 QBDCOUHKEVYWLO-UHFFFAOYSA-N CC(C)=O;CC=O IMPPAT3_PHYID010792 CID_86173717 1,3,5-Tridecanoylbenzene 1,3,5-tridecanoylbenzene CID_86173717 ZINC000085974129 CCCCCCCCCC(=O)c1cc(cc(c1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC CCCCCCCCCC=O)cccccc6)C=O)CCCCCCCCC))))))))))))C=O)CCCCCCCCC InChI=1S/C36H60O3/c1-4-7-10-13-16-19-22-25-34(37)31-28-32(35(38)26-23-20-17-14-11-8-5-2)30-33(29-31)36(39)27-24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3 MFGKFQHFYRRCPX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID010793 CID_189151 Cepharadione B cepharadione b CID_189151 CHEMBL396085 MolPort-044-754-189 COc1cc2C(=O)C(=O)N(c3c2c(c1OC)c1ccccc1c3)C COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10))))))))))C InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3 AFKGBLKLNRDQFN-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC(C1C)C23 OC1NC2CC3CCCCC3C3CCCC(C1O)C23 O=C1Nc2cc3ccccc3c3cccc(c23)C1=O cOC;cC(=O)C(=O)N(C)c IMPPAT3_PHYID010794 CID_131752718 7-Chloro-6-demethylcepharadione B 7-chloro-6-demethylcepharadione b CID_131752718 ZINC000013385026 COc1cc2C(=O)C(=O)Nc3c2c(c1OC)c1ccccc1c3Cl COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10Cl InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22) DBNFUUYMTAGFDM-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC(C1C)C23 OC1NC2CC3CCCCC3C3CCCC(C1O)C23 O=C1Nc2cc3ccccc3c3cccc(c23)C1=O cOC;cNC(=O)C(=O)c;cCl IMPPAT3_PHYID010795 CID_162739 Aristolactam BII cepharanone b|cepharanone B CID_162739 CHEMBL226772 ZINC000006017925 MolPort-035-705-678 COc1c(OC)cc2c3c1c1ccccc1cc3NC2=O COccOC))cccc6cccccc6cc%10NC%13=O InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19) YHQIYHDLBZXUON-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cNC(=O)c IMPPAT3_PHYID010796 CID_189168 Norcepharadione B norcepharadione b|Norcepharadione B CID_189168 CHEMBL227414 ZINC000006017923 MolPort-035-705-677 COc1cc2C(=O)C(=O)Nc3c2c(c1OC)c1ccccc1c3 COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10 InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21) BAGGDUOPTSQTHD-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC(C1C)C23 OC1NC2CC3CCCCC3C3CCCC(C1O)C23 O=C1Nc2cc3ccccc3c3cccc(c23)C1=O cOC;cNC(=O)C(=O)c IMPPAT3_PHYID010797 CID_104822 1,4-Dihydropyridine 1,4-dihydropyridine CID_104822 ZINC000100123733 7M8K3P6I89 SCHEMBL27199 C1C=CNC=C1 CC=CNC=C6 InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2 YNGDWRXWKFWCJY-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CNC=CC1 C1=CNC=CC1 IMPPAT3_PHYID010798 CID_3081016 Piperolactam A piperolactam a CID_3081016 CHEMBL387864 CHEBI:174488 ZINC000013484719 MolPort-005-945-747 COc1cc2C(=O)Nc3c2c(c1O)c1ccccc1c3 COcccC=O)Ncc5cc9O))cccccc6c%10 InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) KBGNBPGXVKPRQI-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cNC(=O)c;cO IMPPAT3_PHYID010799 CID_160179 Perlolyrine perlolyrine|Perlolyrine CID_160179 CHEMBL501991 CHEBI:69444 SCHEMBL3919519 OCc1ccc(o1)c1nccc2c1[nH]c1c2cccc1 OCcccco5)cncccc6[nH]cc5cccc6 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 KFUCYPGCMLPUMT-UHFFFAOYSA-N C1CCC2C(C1)CC1C(C3CCCC3)CCCC21 C1CCC2C(C1)NC1C2CCNC1C1CCCO1 c1coc(-c2nccc3c2[nH]c2ccccc23)c1 CO;cnc;c[nH]c;coc IMPPAT3_PHYID010800 CID_131752825 Saponin D saponin d CID_131752825 CHEBI:172857 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(CC(O2)C=C(C)C)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3 FJESIUXDUUJRCG-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 CO;COC(OC)C;COC(C)(C)OC;CC=C(C)C;COC(C)OC IMPPAT3_PHYID010801 CID_131752826 Saponin G saponin g CID_131752826 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(CC(O2)C=C(C)C)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))O InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3 AIQVSZGMSMEENK-UHFFFAOYSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 CO;CC=C(C)C;COC(OC)C;COC(C)OC;COC(C)(C)OC IMPPAT3_PHYID010802 CID_101634402 (1S,2S,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one saponin h CID_101634402 ZINC000255223346 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]([C@@]32COC(=O)C3)[C@@H]2O[C@@]2(C)C[C@H](C=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@H][C@]6COC=O)C5)))))[C@@H]O[C@@]3C)C[C@H]C=CC)C)))O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,33-,34+,35-,36-/m0/s1 KPOSIVPPNIGLFV-UCQSOQHXSA-N CC1CCC2(C1)C(C1CC1)CCC1C3CCC(CC4CCCCC4)CC3CCC12 OC1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12 O=C1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12 CO;CC(C)=CC;CO[C@@H](C)OC;COC(=O)C;C[C@@]1(C)O[C@H]1C IMPPAT3_PHYID010803 CID_24721031 Jujuboside B jujuboside b|Jujuboside B|jujuboside b CID_24721031 CHEMBL3109480 MolPort-020-005-651 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 OAVAUZCEOWCYCC-QEOGCQCLSA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID010804 CID_6439502 (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol kenposide a CID_6439502 C/C(=C\CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/CCC=C(C)C C/C=C\CO[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))/CCC=CC)C InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1 IEGFOTASSBZIBZ-DNEWVRTNSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 C/C=C(\C)C;CO[C@H](C)OC;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID010805 CID_192589 beta-D-Glucopyranoside, (2S)-5-methyl-2-(1-methylethenyl)-4-hexenyl 6-O-alpha-L-arabinopyranosyl- kenposide b CID_192589 CC(=CCC(C(=C)C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)C CC=CCCC=C)C))CO[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O))O))O))))))))))C InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3/t12?,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1 XOSSHORSTHFGFX-OMHAHRJWSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CC=C(C)C;C=C(C)C;CO[C@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID010806 CID_68051 Lupulone lupulone|Lupulone|lupulon CID_68051 CHEBI:6574 SCHEMBL819253 MolPort-046-196-932 CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C CC=CCC=CO)CC=O)C=C6O))C=O)CCC)C))))))CC=CC)C))))CC=CC)C)))))))))C InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3 LSDULPZJLTZEFD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CC=CC1 CC=C(C)C;CC(=O)C1=C(O)C(C)=C(O)CC1=O IMPPAT3_PHYID010807 CID_442911 Humulone humulone|humulon CID_442911 CHEMBL3814665 CHEBI:5769 ZINC000100071914 SCHEMBL144835 CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C CC=CCC=CO)[C@]C=O)C=C6O))C=O)CCC)C))))))O)CC=CC)C)))))))))C InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 VMSLCPKYRPDHLN-OAQYLSRUSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CC=CC1 CC=C(C)C;CC(=O)C1=C(O)C(C)=C(O)CC1=O;CO IMPPAT3_PHYID010808 CID_639665 Xanthohumol xanthohumol|Xanthohumol CID_639665 CHEMBL253896 CHEBI:66331 ZINC000005158937 T4467YT1NT SCHEMBL143683 MolPort-001-740-284 COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C COcccO)ccc6C=O)/C=C/cccccc6))O)))))))))O))CC=CC)C InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ ORXQGKIUCDPEAJ-YRNVUSSQSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;CC=C(C)C IMPPAT3_PHYID010809 CID_513197 Isoxanthohumol isoxanthohumol|Isoxanthohumol CID_513197 CHEMBL492828 CHEBI:171798 SCHEMBL904557 MolPort-039-337-096 COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)CC=C(C)C COcccO)ccc6C=O)CCO6)cccccc6))O))))))))))CC=CC)C InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 YKGCBLWILMDSAV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CC=C(C)C IMPPAT3_PHYID010810 CID_57339424 1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea c13 CID_57339424 CHEMBL2159512 ZINC000095572027 O=C(Nc1ccccc1)NCCCNCc1cc(Cl)cc(c1)Cl O=CNcccccc6)))))))NCCCNCcccCl)ccc6)Cl InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23) FFIHIYODYIKHMJ-UHFFFAOYSA-N CC(CCCCCCC1CCCCC1)CC1CCCCC1 OC(NCCCNCC1CCCCC1)NC1CCCCC1 O=C(NCCCNCc1ccccc1)Nc1ccccc1 cNC(=O)NC;CNC;cCl IMPPAT3_PHYID010811 CID_11616886 7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One c18 CID_11616886 CHEMBL239507 ZINC000014970149 SCHEMBL4208371 MolPort-009-194-115 CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl CNCccc=O)occ6cccc6)OCcccccc6)Cl InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3 JMGUSOLCNQVZCT-UHFFFAOYSA-N CC1CCC2CCC(CCC3CCCCC3)CC2C1 OC1CCC2CCC(OCC3CCCCC3)CC2O1 O=c1ccc2ccc(OCc3ccccc3)cc2o1 CNC;c=O;coc;cOC;cCl IMPPAT3_PHYID010812 CID_138418 Propyl pivalate propyl 2,2-dimethylpropanoate CID_138418 ZINC000002569242 SCHEMBL204763 MolPort-015-062-188 CCCOC(=O)C(C)(C)C CCCOC=O)CC)C)C InChI=1S/C8H16O2/c1-5-6-10-7(9)8(2,3)4/h5-6H2,1-4H3 QMKUYPGVVVLYSR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID010813 CID_6428912 2-Methylheptyl propanoate 2-methylheptyl propanoate CID_6428912 SCHEMBL6295939 CCCCCC(COC(=O)CC)C CCCCCCCOC=O)CC)))))C InChI=1S/C11H22O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h10H,4-9H2,1-3H3 USOFNPBSEVMXHD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID010814 CID_19835 1,9-Nonanediol nonan-1,9-diol CID_19835 CHEBI:167089 ZINC000001686934 N4385C65C6 SCHEMBL28047 MolPort-001-779-927 OCCCCCCCCCO OCCCCCCCCCO InChI=1S/C9H20O2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2 ALVZNPYWJMLXKV-UHFFFAOYSA-N CO IMPPAT3_PHYID010815 CID_25045 2-Dodecanol 2-dodecanol|dodecan-2-01|dodecan-2-ol CID_25045 CHEMBL446067 SCHEMBL120359 MolPort-003-932-946 CCCCCCCCCCC(O)C CCCCCCCCCCCO)C InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3 XSWSEQPWKOWORN-UHFFFAOYSA-N CO IMPPAT3_PHYID010816 CID_554072 Methyl 5-nonenoate methyl non-5-enoate CID_554072 CCCC=CCCCC(=O)OC CCCC=CCCCC=O)OC InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h5-6H,3-4,7-9H2,1-2H3 NXPOJJCVLXVOLL-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID010817 CID_537408 2-Nonanone, 9-hydroxy- 9-hydroxynonan-2-one CID_537408 SCHEMBL3950984 OCCCCCCCC(=O)C OCCCCCCCC=O)C InChI=1S/C9H18O2/c1-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3 HQVHZUJAAKTDQH-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID010818 CID_5366840 Methyl (E)-4-decenoate methyl dec-4-enoate CID_5366840 ZINC000002040378 T880IM6I12 SCHEMBL1929342 CCCCC/C=C/CCC(=O)OC CCCCC/C=C/CCC=O)OC InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ CRHITZQXHNFRAZ-BQYQJAHWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID010819 CID_53438593 Methyl hexadeca-2,4,6-trienoate methyl hexadecatrienoate CID_53438593 CCCCCCCCCC=CC=CC=CC(=O)OC CCCCCCCCCC=CC=CC=CC=O)OC InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h11-16H,3-10H2,1-2H3 LTSILXIATRERSU-UHFFFAOYSA-N CC=CC=CC=CC(=O)OC IMPPAT3_PHYID010820 CID_520188 Methyl 6-methylheptanoate methyl 6-methylheptanoate CID_520188 SCHEMBL995832 COC(=O)CCCCC(C)C COC=O)CCCCCC)C InChI=1S/C9H18O2/c1-8(2)6-4-5-7-9(10)11-3/h8H,4-7H2,1-3H3 QIYDQYBDGDYJKD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID010821 CID_6437648 Geranyl 2-methylbutyrate geranyl 2-methylbutyrate CID_6437648 MRW7QH0M9I SCHEMBL3504611 CCC(C(=O)OC/C=C(/CCC=C(C)C)\C)C CCCC=O)OC/C=C/CCC=CC)C)))))\C))))))C InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+ PEQMAZJTEUEQJP-JLHYYAGUSA-N COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID010822 CID_7022 6-Amino-4-hydroxy-2-naphthalenesulfonic acid gamma-acid CID_7022 CHEMBL3087995 ZINC000001648146 0PLB93P56X SCHEMBL156692 MolPort-001-793-002 Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O Ncccccc6)cO)ccc6)S=O)=O)O InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15) HBZVNWNSRNTWPS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cN;cO;cS(=O)(=O)O IMPPAT3_PHYID010823 CID_534962 Humulinone humulinone CID_534962 CHEBI:175859 CC(CC(=O)C1=C(O)C(C(C1=O)(O)C(=O)CC=C(C)C)(O)CC=C(C)C)C CCCC=O)C=CO)CCC5=O))O)C=O)CC=CC)C))))))O)CC=CC)C)))))))))C InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3 KXBNQEYVZSCSNH-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC(=O)C1=C(O)CCC1=O;CO;CC(C)=O;CC=C(C)C IMPPAT3_PHYID010824 CID_5458920 methyl (1S,2S,15E,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate corymine CID_5458920 COC(=O)C12[C@H](O)O[C@H]3CC1/C(=C\C)/CN1[C@@]43C2(CC1)c1ccccc1N4C COC=O)C[C@H]O)O[C@H]CC6/C=C\C))/CN[C@]7C%11CC5))cccccc6N9C InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-20-14-7-5-6-8-16(14)23(2)22(20,24)17-11-15(13)21(20,18(25)27-3)19(26)28-17/h4-8,15,17,19,26H,9-12H2,1-3H3/b13-4-/t15?,17-,19+,20?,21?,22-/m0/s1 KRTMWLRPHKYUJX-ZDTBSNTCSA-N CC1CC2CCC34C5CCCCC5CC23C2CCC4C1C2 CC1CN2CCC34C5CCCCC5NC23C2CC1C4CO2 C=C1CN2CCC34c5ccccc5NC23C2CC1C4CO2 COC(C)=O;C[C@H](O)OC;C/C=C(\C)C;cN(C)[C@@](C)(C)N(C)C IMPPAT3_PHYID010825 CID_164952 Corynan-17-ol dihydrocorynantheol CID_164952 CHEMBL4076672 SCHEMBL3132906 OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2 OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6 InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14-,18-/m0/s1 KBMIVGVAJKVWBU-DEYYWGMASA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO;CN(C)C;c[nH]c IMPPAT3_PHYID010826 CID_442066 Eburnamenin-14-ol, 14,15-dihydro-, (14alpha)- eburnamine CID_442066 CC[C@@]12CCCN3[C@H]2c2n([C@H](C1)O)c1c(c2CC3)cccc1 CC[C@]CCCN[C@H]6cn[C@H]C%10)O))ccc5CC9)))cccc6 InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18-,19+/m0/s1 HONLKDDLTAZVQV-YTQUADARSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32 cn(c)C;CO;CN(C)C IMPPAT3_PHYID010827 CID_120670 Epiyohimbol epiyohimbol CID_120670 CHEMBL4080585 CHEBI:35635 O[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 O[C@@H]CC[C@@H][C@@H]C6)C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1 YZHQOLWNBFSHQZ-FLTUCWPJSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 CO;CN(C)C;c[nH]c IMPPAT3_PHYID010828 CID_21595545 Geissoschizol geissoschizol|Geissoschizol CID_21595545 CHEMBL4090428 ZINC000001630883 OCC[C@H]1C[C@@H]2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2 OCC[C@H]C[C@@H]NC/C/6=C\C))))CCcc6[nH]cc5cccc6 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1 LGJLRIJXTPDFNB-DVOFNPEISA-N CC1CCC2C(CCC3C4CCCCC4CC23)C1 CC1CCC2C3NC4CCCCC4C3CCN2C1 C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 CO;CN(C)C;C/C=C(\C)C;c[nH]c IMPPAT3_PHYID010829 CID_101297582 (1S,2S,3R,6Z,7S,9R,10S)-6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one isocorymine CID_101297582 C/C=C/1\CO[C@H]([C@@]23[C@H]1C[C@@H](OC2=O)[C@@]12[C@@]3(CCN1C)c1ccccc1N2C)O C/C=C\CO[C@H][C@@][C@H]\6C[C@@H]OC6=O)))[C@@][C@@]6CCN5C))))cccccc6N9C))))))))))))))O InChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18+,20-,21-,22+/m0/s1 LKCWICFZIMFWBP-LZCMUJPSSA-N CC1CCCC23C(C)CC(CC12)C12CCCC13C1CCCCC1C2 CC1COCC23C(O)OC(CC12)C12NCCC13C1CCCCC1N2 C=C1COCC23C(=O)OC(CC12)C12NCCC13c1ccccc1N2 C/C=C(\C)C;CO[C@@H](O)C;COC(=O)C;cN(C)[C@](C)(C)N(C)C IMPPAT3_PHYID010830 CID_101699 Eburnamine Isoeburnamine|isoeburnamine CID_101699 CHEBI:4739 ZINC000005955089 SCHEMBL3683905 CC[C@@]12CCCN3[C@H]2c2n([C@@H](C1)O)c1c(c2CC3)cccc1 CC[C@]CCCN[C@H]6cn[C@@H]C%10)O))ccc5CC9)))cccc6 InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m1/s1 HONLKDDLTAZVQV-NZSAHSFTSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32 cn(c)C;CO;CN(C)C IMPPAT3_PHYID010831 CID_101712482 Lanceomigine lanceomigine|Lanceomigine CID_101712482 COC(=O)[C@@]12[C@H]3C[C@H]4[C@@]5([C@@]2(CCN4C/C/3=C\C)c2c(N([C@H]1O5)C)cccc2)O COC=O)[C@][C@H]C[C@H][C@@][C@@]6CCN6C/C/%10=C\C)))))))ccN[C@H]%10O7))C))cccc6)))))))O InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-20-14-7-5-6-8-16(14)23(2)18-21(20,19(25)27-3)15(13)11-17(24)22(20,26)28-18/h4-8,15,17-18,26H,9-12H2,1-3H3/b13-4+/t15-,17-,18-,20-,21+,22+/m0/s1 YWHJXIKKMXPHRE-OWRVXNJMSA-N CC1CC2CCC34C5CCCCC5CC5CC3C2CC1C54 CC1CN2CCC34C5CCCCC5NC5OC3C2CC1C54 C=C1CN2CCC34c5ccccc5NC5OC3C2CC1C54 COC(C)=O;cN(C)[C@@H]1CC[C@@](O)(C)O1;CN(C)C;C/C=C(\C)C IMPPAT3_PHYID010832 CID_101104094 Tuboxenine tuboxenine|Tuboxenine CID_101104094 C[C@@H]1[C@]23CCCN4[C@@H]3[C@@]3([C@@]1(CC2)Nc1c3cccc1)CC4 C[C@@H][C@@]CCCN[C@@H]6[C@@][C@@]9CC%10))Ncc5cccc6))))))))CC5 InChI=1S/C19H24N2/c1-13-17-7-4-11-21-12-10-18(16(17)21)14-5-2-3-6-15(14)20-19(13,18)9-8-17/h2-3,5-6,13,16,20H,4,7-12H2,1H3/t13?,16-,17-,18+,19-/m0/s1 ZMNQOAJDBCBZSX-NKZCTWTRSA-N C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)C3 cNC;CN(C)C IMPPAT3_PHYID010833 CID_101281359 methyl (1S,14R,15Z,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate vobasine CID_101281359 ZINC000005132651 COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=C/C)/CN2C)[nH]c1c3cccc1 COC=O)[C@@H][C@@H]CccC=O)C[C@H]8/C=C/C))/CN%10C)))))))[nH]cc5cccc6 InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4+/t14-,17-,19-/m0/s1 TYPMTMPLTVSOBU-PYZKSWLESA-N CC1CCC2CC1CC(C)C1CC3CCCCC3C1C2 CC1CNC2CC1CC(O)C1NC3CCCCC3C1C2 C=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2 COC(C)=O;cC(=O)C;C/C=C(\C)C;CN(C)C;c[nH]c IMPPAT3_PHYID010834 CID_132966072 Norpleiomutine norpleiomutine|Norpleiomutine CID_132966072 COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cc(cc1)[C@H]1C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3)CC4 COC=O)[C@@H]C[C@@]CCCN[C@@H]6[C@@][C@]%10CC%10))Ncc5cccc6))[C@H]C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13)))))))))))))))))))))))))CC5 InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32+,34+,36-,37-,38-,39+,40+/m0/s1 BIJHVDNGQCIFEQ-LSBWAQMJSA-N C1CC2CCC3C4CCCCC4C4C(C5CCC6CC78CCC9(CCCC%10CCC7(C6C5)C%109)CC8)CC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CC(C5CCC6NC78CCC9(CCCN%10CCC7(C6C5)C%109)CC8)N2C1C43 c1ccc2c(c1)c1c3n2C(c2ccc4c(c2)C25CCN6CCCC7(CCC2(CC7)N4)C65)CC2CCCN(CC1)C32 COC(C)=O;cn(c)C;CN(C)C;cNC IMPPAT3_PHYID010835 CID_137628469 Pleiomutinine pleiomutinine CID_137628469 ZINC000255245195 COC(=O)[C@@H]1[C@H]2C[C@H]3[C@]45N1c1ccccc1[C@]5(CCN3C/C/2=C/C)CN1c2c4cccc2[C@]23[C@]41CC[C@@]1([C@H]4C)[C@@H]3N(CC2)CCC1 COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6[C@]9CCN%13C/C/%17=C/C)))))))CNcc%13cccc6[C@@][C@@]9CC[C@@][C@H]5C))[C@@H]6NCC9))CCC6 InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1 NHYWHOQGRJLYBG-XYIXMZRPSA-N CC1CC2CCC34CC5C6C(CCCC6C36C2CC1CC6C1CCCCC14)C12CCC3CCCC4(CCC51C4)C32 CC1CN2CCC34CN5C6C(CCCC6C36C2CC1CN6C1CCCCC14)C12CCN3CCCC4(CCC51C4)C32 C=C1CN2CCC34CN5c6c(cccc6C36C2CC1CN6c1ccccc14)C12CCN3CCCC4(CCC51C4)C32 COC(C)=O;CN(C)C;cN(C)C;C/C=C(/C)C IMPPAT3_PHYID010836 CID_6857502 Eburnamenine eburnamenine CID_6857502 CHEMBL3912953 CHEBI:35644 ZINC000038190839 CC[C@@]12CCCN3[C@H]2c2n(C=C1)c1c(c2CC3)cccc1 CC[C@]CCCN[C@H]6cnC=C%10))ccc5CC9)))cccc6 InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1 VKTOXAGUZWAECL-RBUKOAKNSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32 cn(c)C=CC;CN(C)C IMPPAT3_PHYID010837 CID_71203 Vinburnine eburnamonine|vinburnine CID_71203 CHEMBL1892145 CHEBI:4740 ZINC000019796061 64UB2942IE SCHEMBL456385 MolPort-001-742-589 CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1 CC[C@@]CCCN[C@@H]6cnC=O)C%10))ccc5CC9)))cccc6 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 WYJAPUKIYAZSEM-MOPGFXCFSA-N CC1CC2CCCC3CCC4C5CCCCC5C1C4C32 OC1CC2CCCN3CCC4C5CCCCC5N1C4C23 O=C1CC2CCCN3CCc4c(n1c1ccccc41)C23 cn(c)C(=O)C;CN(C)C IMPPAT3_PHYID010838 CID_73806906 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid strictosidinic acid CID_73806906 OCC1OC(OC2OC=C(C(C2C=C)CC2NCCc3c2[nH]c2c3cccc2)C(=O)O)C(C(C1O)O)O OCCOCOCOC=CCC6C=C)))CCNCCcc6[nH]cc5cccc6)))))))))))))))C=O)O)))))))CCC6O))O))O InChI=1S/C26H32N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-6,11-12,15,18-19,21-23,25-32H,1,7-10H2,(H,33,34) CMMIVMFGFIBAGC-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1 CO;COC(OC1CCC(C(=O)O)=CO1)C;C=CC;CNC;c[nH]c IMPPAT3_PHYID010839 CID_158353 Hunterioside hunterioside CID_158353 OCC1OC(OCC2OC(OC3OC=C(C(C3C=C)CC3NCCc4c3[nH]c3c4cccc3)C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOCOC=CCC6C=C)))CCNCCcc6[nH]cc5cccc6)))))))))))))))C=O)O)))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C32H42N2O14/c1-2-13-16(9-19-22-15(7-8-33-19)14-5-3-4-6-18(14)34-22)17(29(42)43)11-44-30(13)48-32-28(41)26(39)24(37)21(47-32)12-45-31-27(40)25(38)23(36)20(10-35)46-31/h2-6,11,13,16,19-21,23-28,30-41H,1,7-10,12H2,(H,42,43) CTPVWRJHVRXFPI-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCCC(CC4CCCC5C6CCCCC6CC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CC(CC4NCCC5C6CCCCC6NC45)CCO3)O2)OC1 C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCC(COC3CCCCO3)O2)O1 CO;COC(OC)C;COC(OC1CCC(C(=O)O)=CO1)C;C=CC;CNC;c[nH]c IMPPAT3_PHYID010840 CID_5489404 N-Methylhuperzine B n-methylhuperzine b CID_5489404 CHEMBL3806307 CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4C)ccc(=O)[nH]3 CC=C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6C)))))))ccc=O)[nH]6 InChI=1S/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-,13+,17+/m0/s1 JCINWKNLTDEYIA-OGHNNQOOSA-N CC1CCC2C(C1)CC1CCCC23CCCCC13 OC1CCC2C(CC3CCCC24NCCCC34)N1 O=c1ccc2c([nH]1)CC1C=CCC23NCCCC13 CC(=CC)C;CN(C)C;c=O;c[nH]c IMPPAT3_PHYID010841 CID_176981 8-Deoxyserratinine 8-deoxyserratinine CID_176981 C[C@H]1CC(O)[C@]23[C@@H](C1)CC(=O)C13CCCN1CCC2 C[C@H]CCO)[C@@][C@@H]C6)CC=O)C5CCCN5CCC%12 InChI=1S/C16H25NO2/c1-11-8-12-10-14(19)16-5-3-7-17(16)6-2-4-15(12,16)13(18)9-11/h11-13,18H,2-10H2,1H3/t11-,12+,13?,15-,16?/m1/s1 CXCPHPDVYZHVON-PRAKJRAUSA-N CC1CC2CCCCC23CCCC2CCCC123 OC1CC2CCCCC23CCCN2CCCC123 O=C1CC2CCCCC23CCCN2CCCC123 CC(=O)C;CO;CN(C)C IMPPAT3_PHYID010842 CID_164947 Serratenediol serratenediol|Serratenediol CID_164947 CHEMBL510572 ZINC000005765422 SCHEMBL5487576 MolPort-028-599-898 O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@H][C@@]C7)C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))C InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1 FMUNNDDBCLRMSL-PIGMOXAFSA-N C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID010843 CID_12309682 (3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol 21-episerratenediol CID_12309682 CHEMBL452770 ZINC000033830992 SCHEMBL5486287 MolPort-035-706-400 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C O[C@@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@H][C@@]C7)C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))C InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1 FMUNNDDBCLRMSL-DRRPMNBXSA-N C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID010844 CID_101667576 Huperserratinine huperserratinine CID_101667576 ZINC000036402498 COc1ccc(cc1)CC(=O)O[C@H]1[C@@H](C)C[C@@H]([C@]23[C@@H]1CC(=O)[C@]13CCCN1CCC2)O COcccccc6))CC=O)O[C@H][C@@H]C)C[C@@H][C@@][C@@H]6CC=O)[C@@]5CCCN5CCC%12))))))))))))O InChI=1S/C25H33NO5/c1-16-13-20(27)24-9-3-11-26-12-4-10-25(24,26)21(28)15-19(24)23(16)31-22(29)14-17-5-7-18(30-2)8-6-17/h5-8,16,19-20,23,27H,3-4,9-15H2,1-2H3/t16-,19+,20-,23-,24+,25-/m0/s1 WGOOPTFIDGLATG-PHMWTQMZSA-N CC(CC1CCCCC1)CC1CCCC23CCCC4CCCC42C(C)CC13 OC(CC1CCCCC1)OC1CCCC23CCCN4CCCC42C(O)CC13 O=C(Cc1ccccc1)OC1CCCC23CCCN4CCCC42C(=O)CC13 cOC;CC(=O)OC;CC(=O)C;CN(C)C;CO IMPPAT3_PHYID010845 CID_5462442 Huperzine b huperzine b CID_5462442 CHEMBL245079 CHEBI:5770 ZINC000003872828 SCHEMBL17272304 MolPort-020-005-695 CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3 CC=C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6))))))ccc=O)[nH]6 InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 YYWGABLTRMRUIT-HWWQOWPSSA-N CC1CCC2C(C1)CC1CCCC23CCCCC13 OC1CCC2C(CC3CCCC24NCCCC34)N1 O=c1ccc2c([nH]1)CC1C=CCC23NCCCC13 CC(=CC)C;CNC;c=O;c[nH]c IMPPAT3_PHYID010846 CID_854026 Huperzine A huperzine a|selagine|Selagine CID_854026 CHEMBL395280 CHEBI:78330 ZINC000009411213 0111871I23 SCHEMBL16789797 MolPort-035-394-938 C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C C/C=C\[C@H]C=CC[C@]\6N)ccC8)[nH]c=O)cc6))))))))C InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1 ZRJBHWIHUMBLCN-YQEJDHNASA-N CC1CCC2C(C1)CC1CCCC2C1C CC1C2CCCC1C1CCC(O)NC1C2 C=C1C2C=CCC1c1ccc(=O)[nH]c1C2 C/C=C(\C)C;CC(C)=CC;CN;c[nH]c;c=O IMPPAT3_PHYID010847 CID_58451233 N,N,-Dimethylhuperzine A n,n-dimethylhuperzine a CID_58451233 SCHEMBL12254051 C/C=C/1\C2C=C(CC1(N(C)C)c1c(C2)[nH]c(=O)cc1)C C/C=C\CC=CCC\6NC)C))ccC8)[nH]c=O)cc6))))))))C InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12H,9-10H2,1-4H3,(H,18,20)/b13-5+ VSGZZLBLFBLCOE-WLRTZDKTSA-N CC1CCC2C(C1)CC1CCCC2C1C CC1C2CCCC1C1CCC(O)NC1C2 C=C1C2C=CCC1c1ccc(=O)[nH]c1C2 C/C=C(\C)C;CC=C(C)C;CN(C)C;c[nH]c;c=O IMPPAT3_PHYID010848 CID_195296 Huperzinine huperzinine CID_195296 CHEMBL470349 C=C[C@@H]1[C@H]2C=C(C[C@]1(N(C)C)c1c(C2)[nH]c(=O)cc1)C C=C[C@@H][C@H]C=CC[C@]6NC)C))ccC8)[nH]c=O)cc6))))))))C InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1 GDGWMBXSNPMXBY-OGHNNQOOSA-N CC1CCC2C3CCCC(C3)CC2C1 OC1CCC2C3CCCC(C3)CC2N1 O=c1ccc2c([nH]1)CC1C=CCC2C1 C=CC;CC(C)=CC;CN(C)C;c[nH]c;c=O IMPPAT3_PHYID010849 CID_21576177 Lucidioline lucidioline|Lucidioline CID_21576177 ZINC000095913340 C[C@@H]1C[C@H]2[C@H](O)[C@H]([C@@H]3[C@@]4(C1)C2=CCCN4CCC3)O C[C@@H]C[C@H][C@H]O)[C@H][C@@H][C@@]C8)C6=CCCN6CCC%10))))))))))O InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/t10-,11-,13-,14+,15+,16-/m1/s1 PGFDCVXTDHLBKG-AJVCXXKOSA-N C1CC2CCCC3C4CCCC23C(C1)CC4 C1CC2CCC3CCCC24C3CCCN4C1 C1=C2C3CCCC24C(CCCN4CC1)CC3 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID010850 CID_12312555 Lycodoline lycodoline CID_12312555 ZINC000071789561 MolPort-020-005-720 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)[C@]2(O)CCCN4CCC3 C[C@@H]C[C@H]CC=O)[C@@H][C@@]C8)[C@]6O)CCCN6CCC%10 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1 DBMXKPOCXQNWOQ-WALBABNVSA-N CC1CC2CCCC34C(CCCC13)CCCC24 OC1CC2CCCC34C1CCCN3CCCC24 O=C1CC2CCCC34C1CCCN3CCCC24 CO;CC(=O)C;CN(C)C IMPPAT3_PHYID010851 CID_5398649 5,7-Dihydroxy-4-phenylcoumarin serratin|Serratin CID_5398649 CHEMBL600635 ZINC000006116679 SCHEMBL3787335 MolPort-000-649-354 Oc1cc(O)c2c(c1)oc(=O)cc2c1ccccc1 OcccO)ccc6)oc=O)cc6cccccc6 InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H HUQKUJNSVHEHIH-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cO;coc;c=O IMPPAT3_PHYID010852 CID_11231303 (1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one serratinine CID_11231303 ZINC000137337467 C[C@H]1C[C@H](O)[C@]23[C@@H]([C@H]1O)CC(=O)[C@]13CCCN1CCC2 C[C@H]C[C@H]O)[C@@][C@@H][C@H]6O))CC=O)[C@@]5CCCN5CCC%12 InChI=1S/C16H25NO3/c1-10-8-12(18)15-4-2-6-17-7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3/t10-,11+,12-,14-,15+,16-/m0/s1 XPIVPCYGYLMOCY-KZQACRCDSA-N CC1CC2CCCCC23CCCC2CCCC123 OC1CC2CCCCC23CCCN2CCCC123 O=C1CC2CCCCC23CCCN2CCCC123 CO;CC(=O)C;CN(C)C IMPPAT3_PHYID010853 CID_118701515 (1R,2R,6S,7S,8R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one huratoxin CID_118701515 CCCCCCCCC/C=C/C=C/C12OC3[C@@](O1)(C[C@H](C1(O2)C3C2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C CCCCCCCCC/C=C/C=C/COC[C@@]O5)C[C@H]CO8)C6CO[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25?,27?,28?,29-,30-,31+,32?,33-,34?/m1/s1 VWGORPXMXKBHER-VTDVAVJTSA-N CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 C/C=C/C=C/C1(OC)OCCO1;CC1O[C@]1(C)C;CC1=CCCC1=O;CO;C=C(C)C IMPPAT3_PHYID010854 CID_12302887 2-Cyclopentene-1-tridecanoic acid chaulmoogric-acid|chaulmoogric acid|chaulmoogric|chaulmoogric CID_12302887 CHEBI:61389 ZINC000003978630 SCHEMBL560850 OC(=O)CCCCCCCCCCCC[C@H]1C=CCC1 OC=O)CCCCCCCCCCCC[C@H]C=CCC5 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1 XMVQWNRDPAAMJB-KRWDZBQOSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;CC=CC IMPPAT3_PHYID010855 CID_5282855 Gorlic acid gorlic acid|gorlic-acid CID_5282855 SCHEMBL3318018 OC(=O)CCCC/C=C/CCCCCCC1CCC=C1 OC=O)CCCC/C=C/CCCCCCCCCC=C5 InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2+ XADKGDBMULSEAC-DUXPYHPUSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;C/C=C/C;CC=CC IMPPAT3_PHYID010856 CID_110680 Hydnocarpic acid hydnocarpic acid|hydnocarpic-acid|hydnocarpic CID_110680 CHEBI:61671 U88T2W388K SCHEMBL580439 OC(=O)CCCCCCCCCCC1CCC=C1 OC=O)CCCCCCCCCCCCCC=C5 InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18) SRELFLQJDOTNLJ-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;CC=CC IMPPAT3_PHYID010857 CID_15820840 13-Cyclopentyltridecanoic acid dihydrochaulmoogric-acid CID_15820840 CHEBI:173132 ZINC000013429831 SCHEMBL6525128 OC(=O)CCCCCCCCCCCCC1CCCC1 OC=O)CCCCCCCCCCCCCCCCC5 InChI=1S/C18H34O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h17H,1-16H2,(H,19,20) GPWJVXHWELIFNF-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC(=O)O IMPPAT3_PHYID010858 CID_534549 Cyclopentaneundecanoic acid dihydrohydnocarpic-acid CID_534549 SCHEMBL3317369 OC(=O)CCCCCCCCCCC1CCCC1 OC=O)CCCCCCCCCCCCCCC5 InChI=1S/C16H30O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h15H,1-14H2,(H,17,18) NYPUDXUXLBGPAZ-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC(=O)O IMPPAT3_PHYID010859 CID_5487008 Neohydnocarpin neohydnocarpin|Neohydnocarpin CID_5487008 COc1cc(ccc1O)[C@H]1c2cc(O)c(cc2-c2c([C@H]1CO)c(=O)c1c(o2)cc(cc1O)O)O COcccccc6O))))[C@H]cccO)ccc6-cc[C@H]%10CO)))c=O)cco6)cccc6O)))O))))))))))O InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-12-7-16(29)17(30)8-13(12)25-22(14(21)9-26)24(32)23-18(31)5-11(27)6-20(23)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21-/m0/s1 MDUXUIQALBEIGB-QKKBWIMNSA-N CC1C2CCCCC2CC2C1CC(C1CCCCC1)C1CCCCC12 OC1C2CCCCC2OC2C1CC(C1CCCCC1)C1CCCCC12 O=c1c2c(oc3ccccc13)-c1ccccc1C(c1ccccc1)C2 cO;cOC;CO;c=O;coc IMPPAT3_PHYID010860 CID_21723008 Hydnowightin hydnowightin CID_21723008 CHEMBL501111 ZINC000049889262 OC[C@H]1Oc2ccc(cc2O[C@@H]1c1cc(OC)c(c(c1)/C(=C/c1ccc(c(c1)OC)O)/CO)O)c1cc(=O)c2c(o1)cc(cc2O)O OC[C@H]Occcccc6O[C@@H]%10cccOC))ccc6)/C=C/cccccc6)OC)))O))))))/CO))))O)))))))))ccc=O)cco6)cccc6O)))O InChI=1S/C35H30O12/c1-43-28-8-17(3-5-23(28)39)7-20(15-36)22-9-19(11-31(44-2)34(22)42)35-32(16-37)45-26-6-4-18(10-29(26)47-35)27-14-25(41)33-24(40)12-21(38)13-30(33)46-27/h3-14,32,35-40,42H,15-16H2,1-2H3/b20-7+/t32-,35-/m1/s1 KMYJDVOGPCWOTR-UDJTZZNJSA-N CC1CC(C2CCC3CCC(C4CCCC(CCC5CCCCC5)C4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OCC(C4CCCC(CCC5CCCCC5)C4)OC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OC(c2cccc(C=Cc4ccccc4)c2)CO3)oc2ccccc12 CO;cO;cOC;c=O;coc;c/C=C(/c)C IMPPAT3_PHYID010861 CID_8882 Cyclopentene cyclopentene CID_8882 CHEMBL1797299 CHEBI:49155 ZINC000001680735 ONM2CKV81Z SCHEMBL9112 MolPort-001-759-289 C1CC=CC1 CCC=CC5 InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 LPIQUOYDBNQMRZ-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=CC IMPPAT3_PHYID010862 CID_5459113 (1S)-4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile epivolkenin CID_5459113 OCC1OC(O[C@]2(C#N)C=CC(C2)O)C(C(C1O)O)O OCCOCO[C@]C#N))C=CCC5)O))))))CCC6O))O))O InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6?,7?,8?,9?,10?,11?,12-/m1/s1 JRCWYCAEAZEYNW-WTVGNPTKSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;COC(OC)C;CC#N;CC=CC IMPPAT3_PHYID010863 CID_54680783 Citrinin citrinin CID_54680783 C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C C[C@H]OC=CC=CC)C=CC6=O))C=O)O)))O)))[C@@H]6C InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1 CBGDIJWINPWWJW-IYSWYEEDSA-N CC1CCCC2CCCCC12 OC1CCCC2CCOCC12 O=C1C=CC=C2CCOC=C12 CC1=C2CCOC=C2C(=O)C(C(=O)O)=C1O IMPPAT3_PHYID010864 CID_21595218 Hydrangenoside A hydrangenoside a CID_21595218 ZINC000095911933 SCHEMBL424547 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1CC(=O)C[C@@H](O1)CC(=O)CCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]CC=O)C[C@@H]O6)CC=O)CCcccccc6))O))))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25+,26+,27-,28+,30-,31-/m0/s1 BAKYVUHOODEWGV-LQIRLRFUSA-N CC(CCC1CCCCC1)CC1CC(C)CC(CC2CCCC(CC3CCCCC3)C2)C1 OC(CCC1CCCCC1)CC1CC(O)CC(CC2CCOC(OC3CCCCO3)C2)O1 O=C(CCc1ccccc1)CC1CC(=O)CC(CC2C=COC(OC3CCCCO3)C2)O1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C;COC;CC(C)=O;cO;CO IMPPAT3_PHYID010865 CID_102403103 methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydrangenoside c CID_102403103 ZINC000238733681 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1CC(=O)C[C@@H](O1)CCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@H]CC=O)C[C@@H]O6)CCcccccc6))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19+,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1 GGNFGJZLCXTJLH-WDAFDEKWSA-N CC1CC(CCC2CCCCC2)CC(CC2CCCC(CC3CCCCC3)C2)C1 OC1CC(CCC2CCCCC2)OC(CC2CCOC(OC3CCCCO3)C2)C1 O=C1CC(CCc2ccccc2)OC(CC2C=COC(OC3CCCCO3)C2)C1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C;COC;cO;CO IMPPAT3_PHYID010866 CID_131884467 Hydrangenoside D hydrangenoside d CID_131884467 ZINC000238772020 C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1CC(=O)C[C@@H](O1)CCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@@H]CC=O)C[C@@H]O6)CCcccccc6))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19-,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1 GGNFGJZLCXTJLH-NUYYRJCGSA-N CC1CC(CCC2CCCCC2)CC(CC2CCCC(CC3CCCCC3)C2)C1 OC1CC(CCC2CCCCC2)OC(CC2CCOC(OC3CCCCO3)C2)C1 O=C1CC(CCc2ccccc2)OC(CC2C=COC(OC3CCCCO3)C2)C1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C;COC;cO;CO IMPPAT3_PHYID010867 CID_146694 Phyllodulcin phyllodulcin|Phyllodulcin CID_146694 CHEMBL303483 CHEBI:8179 ZINC000004098632 9DDW04R41V SCHEMBL92727 MolPort-042-681-563 COc1ccc(cc1O)[C@@H]1OC(=O)c2c(C1)cccc2O COcccccc6O)))[C@@H]OC=O)ccC6)cccc6O InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 PBILBHLAPJTJOT-CQSZACIVSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)CC2CCCCC21 O=C1OC(c2ccccc2)Cc2ccccc21 cOC;cO;cC(=O)OC IMPPAT3_PHYID010868 CID_102095830 cis-Febrifugine cis-febrifugine CID_102095830 O=c1n(cnc2c1cccc2)C[C@@]1(O)C[C@@H]2[C@H](O1)CCCN2 O=cncncc6cccc6))))))))C[C@@]O)C[C@@H][C@H]O5)CCCN6 InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16-/m1/s1 YLYLCQRQSRDSQR-IIAWOOMASA-N CC1C(CC2CC3CCCCC3C2)CCC2CCCCC21 OC1C2CCCCC2NCN1CC1CC2NCCCC2O1 O=c1c2ccccc2ncn1CC1CC2NCCCC2O1 c=O;cn(C)c;cnc;C[C@@](O)(C)OC;CNC IMPPAT3_PHYID010869 CID_119199 Hydrangenol hydrangenol CID_119199 CHEMBL69299 CHEBI:5776 TL8PI7PHV1 SCHEMBL12204955 MolPort-028-750-779 Oc1ccc(cc1)C1OC(=O)c2c(C1)cccc2O Occcccc6))COC=O)ccC6)cccc6O InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 DGKDFNDHPXVXHW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)CC2CCCCC21 O=C1OC(c2ccccc2)Cc2ccccc21 cO;cC(=O)OC IMPPAT3_PHYID010870 CID_334102 3-Phenyl-1H-isochromen-1-one 3-phenylisocoumarin CID_334102 CHEMBL2140153 ZINC000000402011 SCHEMBL6827276 MolPort-002-934-740 O=c1oc(cc2c1cccc2)c1ccccc1 O=cocccc6cccc6)))))))cccccc6 InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H GDHDASZYFUIDMH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)CC2CCCCC21 O=c1oc(-c2ccccc2)cc2ccccc12 c=O;coc IMPPAT3_PHYID010871 CID_10171348 Stilbene-3,4'-diol 3,4-dihydroxystilbene CID_10171348 CHEMBL2230272 ZINC000013833126 SCHEMBL720092 MolPort-046-203-967 Oc1ccc(cc1)/C=C/c1cccc(c1)O Occcccc6))/C=C/cccccc6)O InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+ UFGKEFGYNRJIGO-SNAWJCMRSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID010872 CID_700611 3-Benzylidenephthalide benzylidenephthalide CID_700611 CHEMBL1562463 ZINC000000080734 C9E8S3AGYQ SCHEMBL5433929 MolPort-002-507-944 O=C1O/C(=C/c2ccccc2)/c2c1cccc2 O=CO/C=C/cccccc6)))))))/cc5cccc6 InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+ YRTPZXMEBGTPLM-GXDHUFHOSA-N CC1CC(CC2CCCCC2)C2CCCCC12 OC1OC(CC2CCCCC2)C2CCCCC12 O=C1OC(=Cc2ccccc2)c2ccccc21 c/C=C1\ccC(=O)O1 IMPPAT3_PHYID010873 CID_21595229 Hydrangenoside G hydrangenoside g CID_21595229 ZINC000113803551 SCHEMBL424039 C=C[C@H]1[C@@H](OC=C([C@H]1C/C=C/C(=O)C[C@H](CCc1ccc(cc1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C/C=C/C=O)C[C@H]CCcccccc6))O)))))))O))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C29H38O12/c1-3-20-21(6-4-5-18(32)13-19(33)12-9-16-7-10-17(31)11-8-16)22(27(37)38-2)15-39-28(20)41-29-26(36)25(35)24(34)23(14-30)40-29/h3-5,7-8,10-11,15,19-21,23-26,28-31,33-36H,1,6,9,12-14H2,2H3/b5-4+/t19-,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1 NWLTWEREKLWUDW-GOHUPNRHSA-N CC(CCCCC1CCCCC1)CCCC1CCCC(CC2CCCCC2)C1 OC(CCCCC1CCCCC1)CCCC1CCOC(OC2CCCCO2)C1 O=C(C=CCC1C=COC(OC2CCCCO2)C1)CCCCc1ccccc1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C/C=C/C(C)=O;cO;CO IMPPAT3_PHYID010874 CID_5321948 Thunberginol A thunberginol a CID_5321948 CHEMBL68810 SCHEMBL12680535 Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O Occcccc6O))))cccccccc6c=O)o%10)))O InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H WHZXJVJVGGWZQI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)CC2CCCCC21 O=c1oc(-c2ccccc2)cc2ccccc12 cO;c=O;coc IMPPAT3_PHYID010875 CID_5473310 Thunberginol B thunberginol b CID_5473310 CHEMBL70501 Oc1cc(O)c2c(c1)cc(oc2=O)c1ccc(c(c1)O)O OcccO)ccc6)ccoc6=O)))cccccc6)O))O InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H NHFGEHLUROYMEB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1OC(C2CCCCC2)CC2CCCCC21 O=c1oc(-c2ccccc2)cc2ccccc12 cO;coc;c=O IMPPAT3_PHYID010876 CID_6439493 Thunberginol F thunberginol f CID_6439493 CHEMBL69084 CHEBI:68139 Oc1cc(ccc1O)/C=C/1\OC(=O)c2c1cccc2O Occcccc6O))))/C=C\OC=O)cc\5cccc6O InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7- CFXQRFYFWXTZOJ-QPEQYQDCSA-N CC1CC(CC2CCCCC2)C2CCCCC12 OC1OC(CC2CCCCC2)C2CCCCC12 O=C1OC(=Cc2ccccc2)c2ccccc21 cO;c/C=C1/ccC(=O)O1 IMPPAT3_PHYID010877 CID_85691 3-Methylnonacosane 3-methylnonacosane|3-methyl nonacosane CID_85691 SCHEMBL4406475 CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(3)5-2/h30H,4-29H2,1-3H3 DCKPETUZJQNEBD-UHFFFAOYSA-N IMPPAT3_PHYID010878 CID_121596018 Isoflavone glycoside isoflavone glycoside CID_121596018 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)cc(c(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 ZWSNUPOSLDAWJS-QNDFHXLGSA-N CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1 OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21 O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID010879 CID_135534490 Rizolipase lipase CID_135534490 Oc1ccc(c(c1)O)/N=N/c1ccccn1.[Na+] Occcccc6)O))/N=N/cccccn6.[Na+] InChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,15-16H;/q;+1/b14-13+; KZRPHCQLJZXMJV-IERUDJENSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(NNC2CCCCN2)CC1 c1ccc(N=Nc2ccccn2)cc1 cO;c/N=N/c;cnc;[Na+] IMPPAT3_PHYID010880 CID_3002914 Hemanthidine haemanthidine|pancratine|Pancratine|haemanthidine|Haemanthidine|haemanthidinc CID_3002914 CHEMBL465820 ZINC000004102385 6DB9318OGJ CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)[C@H](c1c3cc2OCOc2c1)O CO[C@@H]C=C[C@][C@H]C6)NC[C@@H]5O)))[C@H]cc6ccOCOc5c9)))))))))O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16+,17+/m1/s1 ZSTPNQLNQBRLQF-UAQFGPKRSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;c[C@H](O)N(C)C;CO;c1cOCO1 IMPPAT3_PHYID010881 CID_441597 Pancratistatin Pancratistatine|pancratistatin|Pancratistatin CID_441597 CHEMBL419335 CHEBI:7906 ZINC000004097654 SCHEMBL93612 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1O O[C@@H][C@@H]O)[C@H]O)[C@H][C@H][C@@H]6O))NC=O)cc6ccOCOc5c9O InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 VREZDOWOLGNDPW-ALTGWBOUSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1NC2CCCCC2C2CC3OCOC3CC12 O=C1NC2CCCCC2c2cc3c(cc21)OCO3 CO;cC(=O)NC;c1cOCO1;cO IMPPAT3_PHYID010882 CID_73065 Lycoricidine 7-deoxynarciclasine CID_73065 CHEMBL487798 CHEBI:6600 SCHEMBL13271851 O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1 O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9 InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1 YYDLFVZOIDOGSO-KKBFJBPOSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1NC2CCCCC2C2CC3OCOC3CC12 O=C1NC2CCCC=C2c2cc3c(cc21)OCO3 CO;cC(=CC)C;cC(=O)NC;c1cOCO1 IMPPAT3_PHYID010883 CID_11768 Anthragallol anthragallol|anthragallol CID_11768 CHEMBL192032 CHEBI:2755 ZINC000004098647 845J3299E1 SCHEMBL555230 MolPort-006-112-034 O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O O=Ccccccc6C=O)cc%10cO)ccc6)O))O InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H AHKDJQYHVWSRLT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID010884 CID_10163 Lucidin lucidin|Lucidin CID_10163 CHEBI:6554 ZINC000004098684 60Q5564O9D SCHEMBL705681 MolPort-003-824-553 OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 OCccO)cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2 AMIDUPFSOUCLQB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID010885 CID_160712 Nordamnacanthal nordamnacanthal|Nordamnacanthal CID_160712 CHEMBL2297225 SCHEMBL16227182 O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 O=CccO)cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H NSGZEHPFOUCUHD-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC=O;cO;cC(=O)c IMPPAT3_PHYID010886 CID_442756 Morindone morindone|Morindone CID_442756 CHEBI:7000 SCHEMBL10909836 Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O Ccccccc6O))C=O)ccC6=O))cO)ccc6))O InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3 BATFHSIVMJJJAF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID010887 CID_630215 2-Benzyl-1,3-dihydroxyanthracene-9,10-dione 2-benzylxanthopurpurin CID_630215 ZINC000013376419 Oc1cc2C(=O)c3ccccc3C(=O)c2c(c1Cc1ccccc1)O OcccC=O)cccccc6C=O)c%10cc%14Ccccccc6))))))))O InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2 FQURQNLGRCILOM-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(CC3CCCCC3)CCC12 O=C1c2ccccc2C(=O)c2cc(Cc3ccccc3)ccc21 cO;cC(=O)c IMPPAT3_PHYID010888 CHEMSPIDER_4477792 6-Methylalizarin 6-methylalizarin|6-methylalizarin Cc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)O Ccccccc6)C=O)ccC6=O))cO)ccc6))O InChI=1S/C15H10O4/c1-7-2-3-8-10(6-7)13(17)9-4-5-11(16)15(19)12(9)14(8)18/h2-6,16,19H,1H3 QBYMXIKOVUNSHE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID010889 CID_71331945 Nonacosane, 2,3-dimethyl- 2,3-dimethylnonacosane CID_71331945 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C))C InChI=1S/C31H64/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(4)30(2)3/h30-31H,5-29H2,1-4H3 MNCPKWPHMGLTCN-UHFFFAOYSA-N IMPPAT3_PHYID010890 CID_101608997 (2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one hyalbidone CID_101608997 ZINC000015204643 CN1CCCC(=O)[C@H]1CC[C@@H]1N(C)CCCC1=O CNCCCC=O)[C@H]6CC[C@@H]NC)CCCC6=O InChI=1S/C14H24N2O2/c1-15-9-3-5-13(17)11(15)7-8-12-14(18)6-4-10-16(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ ROKQWKQASDDNEO-TXEJJXNPSA-N CC1CCCCC1CCC1CCCCC1C OC1CCCNC1CCC1NCCCC1O O=C1CCCNC1CCC1NCCCC1=O CN(C)C;CC(=O)C IMPPAT3_PHYID010891 CID_5312778 15-Hydroxy-heneicosanoic acid 15-hydroxyheneicosanoic acid CID_5312778 SCHEMBL16230447 CCCCCCC(CCCCCCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCCC=O)O)))))))))))))))O InChI=1S/C21H42O3/c1-2-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24) QOHOPIAGXYYWBQ-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID010892 CID_545659 Pentatriacontan-3-one pentatriacontan-3-one|Pentatriacontan-3-one CID_545659 ZINC000085772033 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC InChI=1S/C35H70O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35(36)4-2/h3-34H2,1-2H3 RXWTVGZHEIXVLE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010893 CID_66074 N,N,N',N'-Tetramethyl-1,4-butanediamine tetramethylputrescine|tetramethyldiaminobutane CID_66074 ZINC000002015920 5J7765FHLU SCHEMBL21216 MolPort-003-926-181 CN(CCCCN(C)C)C CNCCCCNC)C))))))C InChI=1S/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3 VEAZEPMQWHPHAG-UHFFFAOYSA-N CN(C)C IMPPAT3_PHYID010894 CID_442383 Lubimin lubimin|Lubimin|phytoalexin (lubimin) CID_442383 CHEMBL2270658 CHEBI:27774 SIC6883O43 SCHEMBL1835086 O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C O=C[C@H]C[C@@H]O)C[C@H][C@@]6CC[C@H]C5)C=C)C))))))C InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 CEVNHRPKRNTGKO-ZSAUSMIDSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 CC=O;CO;C=C(C)C IMPPAT3_PHYID010895 CID_101614998 beta-Belladonnine beta belladonine CID_101614998 CN1C2CCC1CC(C2)OC(=O)[C@@H]1CCC(c2c1cccc2)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 CNCCCC5CCC7)OC=O)[C@@H]CCCcc6cccc6))))))C=O)OCCCCCCC7)N5C))))))))))cccccc6 InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34?/m1/s1 GERIGMSHTUAXSI-KUONIBBMSA-N CC(CC1CC2CCC(C2)C1)C1CCC(C(C)CC2CC3CCC(C3)C2)(C2CCCCC2)C2CCCCC12 OC(OC1CC2CCC(C1)N2)C1CCC(C2CCCCC2)(C(O)OC2CC3CCC(C2)N3)C2CCCCC12 O=C(OC1CC2CCC(C1)N2)C1CCC(C(=O)OC2CC3CCC(C2)N3)(c2ccccc2)c2ccccc21 CN(C)C;COC(C)=O IMPPAT3_PHYID010896 CID_9543729 1,2-Dilinoleoyl-sn-glycerol 1-o-(9z-12z-octadecadienoyl)-2-o-(9z,12z-octadecadienoyl) glycerol CID_9543729 CHEBI:77127 ZINC000040164824 092781L31G SCHEMBL6524506 MolPort-046-426-747 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO CCCCC/C=C\C/C=C\CCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=C\C/C=C\CCCCC)))))))))))))))))))CO InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1 MQGBAQLIFKSMEM-ZHARMHCNSA-N C/C=C\C;CO;COC(C)=O;CC(=O)OC IMPPAT3_PHYID010897 CID_15560610 1-Stearoyl-sn-glycerol 1-o-octadecanoylglycerol|glycerol 1-stearate|1-o-octadecanoyl glycerol CID_15560610 CHEBI:75550 ZINC000032839026 SCHEMBL4386555 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O CCCCCCCCCCCCCCCCCC=O)OC[C@H]CO))O InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 VBICKXHEKHSIBG-FQEVSTJZSA-N COC(C)=O;CO IMPPAT3_PHYID010898 CID_11967021 1,24-Tetracosanediol diferulate 1,24-tetracosanediol diferulate CID_11967021 CHEMBL443415 ZINC000049823113 COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O COccc/C=C/C=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))))))))))))))ccc6O InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+ JVYGWGTXGGTEAZ-WWQQVGJXSA-N CC(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1 cOC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID010899 CID_10438919 Cannabisin G cannabisin g CID_10438919 CHEMBL445810 ZINC000044306670 COc1cc(ccc1O)/C=C(\C(=C/c1ccc(c(c1)OC)O)\C(=O)NCCc1ccc(cc1)O)/C(=O)NCCc1ccc(cc1)O COcccccc6O))))/C=C\C=C/cccccc6)OC)))O))))))\C=O)NCCcccccc6))O))))))))))/C=O)NCCcccccc6))O InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+ FGAVHWSCPSBSMG-CZYCKNNWSA-N CC(CCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)NCCc1ccccc1 cOC;cO;c/C=C(C(=O)NC)\C(=C/c)C(=O)NC IMPPAT3_PHYID010900 CID_5323554 Hyoscyamide hyoscyamide CID_5323554 CHEMBL448491 ZINC000044305386 COc1cc(ccc1O)/C=C(/C(=C/c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O)\C(=O)NCCc1ccc(cc1)O COcccccc6O))))/C=C/C=C/cccccc6)OC)))O))))))/C=O)NCCcccccc6))O))))))))))\C=O)NCCcccccc6))O InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19-,30-20- FGAVHWSCPSBSMG-NAZWXXJZSA-N CC(CCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(C)CCCC1CCCCC1 OC(NCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(O)NCCC1CCCCC1 O=C(NCCc1ccccc1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)NCCc1ccccc1 cOC;cO;c/C=C(C(=O)NC)/C(=C/c)C(=O)NC IMPPAT3_PHYID010901 CID_10473 Dimethylamine hydrochloride bimethylamine CID_10473 CHEMBL569461 7M4CWB6AOK SCHEMBL733 MolPort-003-926-165 CNC.Cl CNC.Cl InChI=1S/C2H7N.ClH/c1-3-2;/h3H,1-2H3;1H IQDGSYLLQPDQDV-UHFFFAOYSA-N CNC;Cl IMPPAT3_PHYID010902 CID_11546423 Hyosgerin hyosgerin CID_11546423 ZINC000013400426 COc1cc(ccc1O)[C@H]1Oc2c(O[C@@H]1COC(=O)C)c(OC)cc1c2oc(=O)cc1 COcccccc6O))))[C@H]OccO[C@@H]6COC=O)C))))))cOC))ccc6oc=O)cc6 InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1 OPHOIUCADFRJAM-IEBWSBKVSA-N CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1 OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1 O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3 cOC;cO;COC(C)=O;coc;c=O IMPPAT3_PHYID010903 CID_129880591 Hyoscyamal hyoscyamal CID_129880591 OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)(N2C)C=O OC[C@H]cccccc6))))))C=O)OCCCCCCC7)N5C))C=O InChI=1S/C18H23NO4/c1-19-14-7-8-18(19,12-21)10-15(9-14)23-17(22)16(11-20)13-5-3-2-4-6-13/h2-6,12,14-16,20H,7-11H2,1H3/t14?,15?,16-,18?/m1/s1 PHYDFSZUNLSCDZ-LMBQMVEXSA-N CC(CC1CCCCC1)CC1CC2CCC(C2)C1 OC(CC1CCCCC1)OC1CC2CCC(C1)N2 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 CO;COC(C)=O;CN(C)C;CC=O IMPPAT3_PHYID010904 CID_23252258 Balanophonin balanophonin CID_23252258 CHEMBL253335 ZINC000028974928 SCHEMBL5972002 MolPort-035-706-040 O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O O=C/C=C/cccccc6)OC)))O[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 GWCSSLSMGCFIFR-LNFBDUAVSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C=O;cOC;CO;cO IMPPAT3_PHYID010905 CID_44258691 Pongamoside C pongamoside c CID_44258691 OCC1O[C@@H](Oc2cc3c(=O)c(OC)c(oc3c3c2occ3)c2ccccc2)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcc=O)cOC))coc6cc%10occ5)))))))cccccc6)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15?,17-,18+,19?,24-/m1/s1 ADILGNQVWRXLRO-QJSLQCFLSA-N CC1CC(C2CCCCC2)CC2C1CC(CC1CCCCC1)C1CCCC12 OC1CC(C2CCCCC2)OC2C1CC(OC1CCCCO1)C1OCCC12 O=c1cc(-c2ccccc2)oc2c1cc(OC1CCCCO1)c1occc12 CO;cO[C@@H](C)OC;c=O;cOC;coc IMPPAT3_PHYID010906 CID_44258684 Pongamoside D pongamoside d CID_44258684 OCC1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)OC)c2ccc3c(c2)OCO3)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6)occc6=O))OC)))cccccc6)OCO5))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H22O11/c1-29-22-17(25)12-4-3-11(32-23-20(28)19(27)18(26)16(8-24)34-23)7-14(12)33-21(22)10-2-5-13-15(6-10)31-9-30-13/h2-7,16,18-20,23-24,26-28H,8-9H2,1H3/t16?,18-,19+,20?,23-/m1/s1 RQSSRCUNGIYPIQ-HKVUYSFSSA-N CC1CC(C2CCC3CCCC3C2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC3OCOC3C2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;c1cOCO1 IMPPAT3_PHYID010907 CID_10530261 16alpha-Acetoxyhyoscyamilactol 16alpha-acetoxyhyoscyamilactol CID_10530261 ZINC000136464083 CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1[C@@H]([C@H]1O[C@@H](O)[C@@]3([C@@](C1)(C)O3)C)C)(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O CC=O)O[C@@H]C[C@@H][C@][C@H]5[C@@H][C@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))C)))C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1 CFDVWBPMGZMVQC-XEYZXMDGSA-N CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)C4CCC3C12 OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 O=C1C=CCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 CC=CC(=O)C;CC(=O)OC;CO;C[C@]12CCO[C@@H](O)[C@@]1(C)O2;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID010908 CID_100942617 Hyoscyamilactol hyoscyamilactol CID_100942617 ZINC000255278859 C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@H]1O[C@@H](O)[C@@]2([C@@](C1)(C)O2)C C[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C InChI=1S/C28H40O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-23,30-31H,8-13H2,1-5H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1 WYDFSSCXUGNICP-ABWLQAJSSA-N CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)C4CCC3C12 OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 O=C1C=CCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12 C[C@]12CCO[C@@H](O)[C@@]1(C)O2;C[C@@H]1O[C@@H]1C;CC=CC(=O)C;CO IMPPAT3_PHYID010909 CID_127491 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one hypecoumine CID_127491 O=C1OC(c2c1c1OCOc1cc2)c1nccc2c1cc1OCOc1c2 O=COCcc5cOCOc5cc9)))))))))cncccc6ccOCOc5c9 InChI=1S/C19H11NO6/c21-19-15-10(1-2-12-18(15)25-8-22-12)17(26-19)16-11-6-14-13(23-7-24-14)5-9(11)3-4-20-16/h1-6,17H,7-8H2 PMPWZNJOVFBHJT-UHFFFAOYSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 O=C1OC(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3 cC(=O)OC;c1cOCO1;cnc IMPPAT3_PHYID010910 CID_180206 Nitrotyrasanguinarine nitrotyrasanguinarine CID_180206 Oc1ccc(cc1)CC(C1c2c3OCOc3ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)[N+](=O)[O-] Occcccc6))CCCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13)))))))))))))))))))))))[N+]=O)[O-] InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3 RKBDQFXCPXWLKG-UHFFFAOYSA-N C1CCC(CCC2CC3C4CC5CCCC5CC4CCC3C3CCC4CCCC4C23)CC1 C1CCC(CCC2NC3C4CC5OCOC5CC4CCC3C3CCC4OCOC4C23)CC1 c1ccc(CCC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccc4c(c32)OCO4)cc1 cO;C[N+](=O)[O-];c1cOCO1;cN(C)C IMPPAT3_PHYID010911 CID_189308 (+)-Oxoturkiyenine (+)-oxoturkiyenine CID_189308 CN1C=Cc2c(C(=O)C31C(=O)Oc1c3ccc3c1OCO3)cc1c(c2)OCO1 CNC=CccC=O)C7C=O)Occ5cccc6OCO5)))))))))))))cccc6)OCO5 InChI=1S/C20H13NO7/c1-21-5-4-10-6-14-15(26-8-25-14)7-11(10)18(22)20(21)12-2-3-13-17(27-9-24-13)16(12)28-19(20)23/h2-7H,8-9H2,1H3 ODZKWJNWPLUOKP-UHFFFAOYSA-N CC1CC2C3CCCC3CCC2C12CCCC1CC3CCCC3CC1C2C OC1OC2C3OCOC3CCC2C12NCCC1CC3OCOC3CC1C2O O=C1Oc2c(ccc3c2OCO3)C12NC=Cc1cc3c(cc1C2=O)OCO3 cC=CN(C)C;cC(=O)C;cOC(=O)C;c1cOCO1 IMPPAT3_PHYID010912 CID_595773 Oxyhydrostinine oxyhydrostinine CID_595773 CC1NCc2c(C1=O)cc1c(c2)OCO1 CCNCccC6=O))cccc6)OCO5 InChI=1S/C11H11NO3/c1-6-11(13)8-3-10-9(14-5-15-10)2-7(8)4-12-6/h2-3,6,12H,4-5H2,1H3 WIZLDKKUCOXANK-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1CNCC2CC3OCOC3CC12 O=C1CNCc2cc3c(cc21)OCO3 CNC;cC(=O)C;c1cOCO1 IMPPAT3_PHYID010913 CID_3015179 2-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, cis- 7-hydroxycalamenene CID_3015179 CC(C1CCC(c2c1cc(C)c(c2)O)C)C CCCCCCcc6ccC)cc6)O))))))C)))))C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3 UTBFITAKBXMXCZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 cO IMPPAT3_PHYID010914 CID_3082648 Saroaspidin A saroaspidin a|Saroaspidin A CID_3082648 CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)O)C CCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CC)C))))O))))))))))C InChI=1S/C24H30O8/c1-9(2)16(25)14-19(28)11(5)18(27)12(20(14)29)8-13-21(30)15(17(26)10(3)4)23(32)24(6,7)22(13)31/h9-10,27-31H,8H2,1-7H3 QNAVIUVOJCTDPT-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 CC(=O)C1=C(O)C(C)=C(O)CC1=O;cO;cC(C)=O IMPPAT3_PHYID010915 CID_3082647 Saroaspidin B saroaspidin b|Saroaspidin B CID_3082647 CCC(C(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C)O)C CCCC=O)ccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C))O))))))C InChI=1S/C25H32O8/c1-8-11(4)18(27)15-20(29)12(5)19(28)13(21(15)30)9-14-22(31)16(17(26)10(2)3)24(33)25(6,7)23(14)32/h10-11,28-32H,8-9H2,1-7H3 XEWUKGNAGYTTTK-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 cC(C)=O;cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O IMPPAT3_PHYID010916 CAS_112663-70-4 Saroaspidin C Saroaspidin C CCC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(CC)C)O)C CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CCC))C))))O))))))))))C InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,29-33H,8-10H2,1-7H3 GOYXOMCJMHZWTD-UHFFFAOYSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O;cC(C)=O IMPPAT3_PHYID010917 CID_101708792 Sarothralen A sarothralen a|Sarothralen A CID_101708792 C/C(=C\Cc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)C(C)C)O)/CCC=C(C)C C/C=C\CccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)CC)C))))O)))))))/CCC=CC)C InChI=1S/C33H44O8/c1-16(2)11-10-12-19(7)13-14-20-27(36)21(29(38)23(28(20)37)25(34)17(3)4)15-22-30(39)24(26(35)18(5)6)32(41)33(8,9)31(22)40/h11,13,17-18,36-40H,10,12,14-15H2,1-9H3/b19-13+ CGZLREDAQUWTBU-CPNJWEJPSA-N CC1CCC(CC2CCCCC2)CC1 OC1CCC(CC2CCCCC2)CC1 O=C1C=CC(Cc2ccccc2)=CC1 C/C=C(\C)C;cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O;cC(C)=O;CC=C(C)C IMPPAT3_PHYID010918 CID_101062551 Sarothralen B sarothralen b|Sarothralen B CID_101062551 CC(=CCC1(C)C=Cc2c(O1)c(C(=O)C(C)C)c(c(c2O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(C)C)O)C CC=CCCC)C=CccO6)cC=O)CC)C)))ccc6O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))O))))))))))C InChI=1S/C32H40O8/c1-15(2)10-12-32(9)13-11-18-25(35)19(26(36)21(28(18)40-32)23(33)16(3)4)14-20-27(37)22(24(34)17(5)6)30(39)31(7,8)29(20)38/h10-11,13,16-17,35-38H,12,14H2,1-9H3 PJXGKVDWZPNGBV-UHFFFAOYSA-N CC1CCC(CC2CCC3CCCCC3C2)CC1 OC1CCC(CC2CCC3OCCCC3C2)CC1 O=C1C=CC(Cc2ccc3c(c2)C=CCO3)=CC1 CC=C(C)C;cC=CC;cOC;cC(C)=O;cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O IMPPAT3_PHYID010919 CID_354448 Sarothralin sarothralin|Sarothralin CID_354448 CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(C)C)C CC=CCOcccO)ccc6C=O)cccccc6))))))))O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))))))))C InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35-37H,13-14H2,1-6H3 CTSAWQOSUXMFIZ-UHFFFAOYSA-N CC1CCC(CC2CCCC(C(C)C3CCCCC3)C2)CC1 OC1CCC(CC2CCCC(C(O)C3CCCCC3)C2)CC1 O=C1C=CC(Cc2cccc(C(=O)c3ccccc3)c2)=CC1 CC(=O)C1=C(O)C(C)=C(O)CC1=O;CC=C(C)C;cOC;cO;cC(c)=O IMPPAT3_PHYID010920 CID_9996463 Isojacareubin isojacareubin|Isojacareubin CID_9996463 ZINC000014560090 Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C Occcccc6O))occc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C18H14O6/c1-18(2)6-5-8-12(24-18)7-11(20)13-14(21)9-3-4-10(19)15(22)17(9)23-16(8)13/h3-7,19-20,22H,1-2H3 FSTNFJKGRSHPBO-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCOC3CCC12 O=c1c2ccccc2oc2c3c(ccc12)OCC=C3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010921 CID_5388708 7,11-Dihydroxy-2,2-dimethylisochromeno[3,4-f]chromen-6-one sarolactone|Sarolactone|sarolactone(2,2-dimethyl-3',7-dihydroxy-6-phenyl-2',5-chromenecarbolactone CID_5388708 ZINC000005734354 Oc1cc2OC(C)(C)C=Cc2c2c1c1cccc(c1c(=O)o2)O OcccOCC)C)C=Cc6cc%10cccccc6c=O)o%10)))O InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-10-4-3-5-11(19)15(10)17(21)22-16(9)14/h3-8,19-20H,1-2H3 OMSIAYZTDAHRCK-UHFFFAOYSA-N CC1CC2C3CCCCC3CCC2C2CCCCC12 OC1OC2C3CCCOC3CCC2C2CCCCC12 O=c1oc2c3c(ccc2c2ccccc12)OCC=C3 cO;cOC;cC=CC;c=O;coc IMPPAT3_PHYID010922 CID_101617523 Saropeptate saropeptate|Saropeptate CID_101617523 CC(=O)OC[C@@H](N(C(=O)c1ccccc1)[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1 CC=O)OC[C@@H]NC=O)cccccc6)))))))[C@H]C=O)N))Ccccccc6)))))))))Ccccccc6 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)29(27(32)23-15-9-4-10-16-23)25(26(28)31)18-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3,(H2,28,31)/t24-,25-/m0/s1 KSZFGHXIMTUCKY-DQEYMECFSA-N CC(C1CCCCC1)C(CCC1CCCCC1)CCC1CCCCC1 OC(C1CCCCC1)N(CCC1CCCCC1)CCC1CCCCC1 O=C(c1ccccc1)N(CCc1ccccc1)CCc1ccccc1 COC(C)=O;cC(=O)N(C)C;CC(N)=O IMPPAT3_PHYID010923 CID_6439304 Sarothralin G sarothralin g|Sarothralin G CID_6439304 C/C(=C\Cc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)c1ccccc1)O)/CCC=C(C)C C/C=C\CccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)cccccc6))))))))O)))))))/CCC=CC)C InChI=1S/C36H42O8/c1-19(2)12-11-13-21(5)16-17-23-30(39)24(32(41)26(31(23)40)29(38)22-14-9-8-10-15-22)18-25-33(42)27(28(37)20(3)4)35(44)36(6,7)34(25)43/h8-10,12,14-16,20,39-43H,11,13,17-18H2,1-7H3/b21-16+ RMSBSMAHNIPYEI-LTGZKZEYSA-N CC1CCC(CC2CCCC(C(C)C3CCCCC3)C2)CC1 OC1CCC(CC2CCCC(C(O)C3CCCCC3)C2)CC1 O=C1C=CC(Cc2cccc(C(=O)c3ccccc3)c2)=CC1 C/C=C(\C)C;cO;CC(=O)C1=C(O)C(C)=C(O)CC1=O;cC(c)=O;CC=C(C)C IMPPAT3_PHYID010924 CID_9977173 Sarothranol sarothranol|Sarothranol|sarothranol [8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b]dipyran-6-one] CID_9977173 ZINC000014691672 COc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6)OCC=C6))C)C)))))))))cccccc6)O))O InChI=1S/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3 PKBDGQRRPFRWSU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 cOC;coc;c=O;cO;cC=CC IMPPAT3_PHYID010925 CID_75189 3-Undecanone 3-Undecanone CID_75189 ZINC000001605988 SCHEMBL888107 CCCCCCCCC(=O)CC CCCCCCCCC=O)CC InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h3-10H2,1-2H3 YNMZZHPSYMOGCI-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010926 CID_69420 1,8-Octanediol 1,8-Octanediol CID_69420 CHEBI:44630 ZINC000001574321 806K32R50Z SCHEMBL22427 MolPort-001-761-199 OCCCCCCCCO OCCCCCCCCO InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 OEIJHBUUFURJLI-UHFFFAOYSA-N CO IMPPAT3_PHYID010927 CID_91753170 1-epi-Cubebol 1-epi-Cubebol CID_91753170 CC([C@H]1CC[C@@H](C23[C@@H]1[C@@H]2[C@@](C)(O)CC3)C)C CC[C@H]CC[C@@H]C[C@@H]6[C@@H]3[C@@]C)O)CC6))))))C)))))C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15?/m0/s1 KONGRWVLXLWGDV-LDVAGVGHSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 CO IMPPAT3_PHYID010928 CID_9582190 Methyl hydrazine-1-carbohydrazono thioate hydroiodide Aliphatics CID_9582190 MolPort-001-763-683 CS/C(=N\N)/NN.I CS/C=N\N))/NN.I InChI=1S/C2H8N4S.HI/c1-7-2(5-3)6-4;/h3-4H2,1H3,(H,5,6);1H XLRAKUURQVHNPJ-UHFFFAOYSA-N CS/C(=N\N)NN;I IMPPAT3_PHYID010929 CID_5315432 8,11-Dihydroxy-3,3-dimethyl-10-[[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one bijaponicaxanthone CID_5315432 Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C(Oc1cc(O)c3c(c1O)oc1c(c3=O)ccc3c1C=CC(O3)(C)C)C(O2)C(O)(C)C Occcccc6O))occc6=O))cO)ccc6COcccO)ccc6O))occc6=O))cccc6C=CCO6)C)C)))))))))))))))))CO5)CO)C)C InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3 GGDORDIKYIGLIO-UHFFFAOYSA-N CC1C2CCC(CC3CCC4CCC5C(C)C6CCCCC6CC5C43)CC2CC2C3CCCCC3CCC12 OC1C2CCC(OC3COC4CCC5C(O)C6CCCCC6OC5C43)CC2OC2C3CCCOC3CCC12 O=c1c2ccc(OC3COc4ccc5c(=O)c6ccccc6oc5c43)cc2oc2c3c(ccc12)OCC=C3 cO;c=O;cC=CC;coc;cOC;CO IMPPAT3_PHYID010930 CID_23242592 7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+/-)- kielcorin CID_23242592 CHEMBL3813904 ZINC000032150798 SCHEMBL7762580 OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O OC[C@@H]OccO[C@H]6cccccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m0/s1 LRBDQYXCSFVISO-FPOVZHCZSA-N CC1C2CCCCC2CC2C3CCC(C4CCCCC4)CC3CCC12 OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12 O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3 CO;cOC;cO;coc;c=O IMPPAT3_PHYID010931 CID_442919 2-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one multifidol|Multifidol|multifidol[(2-methylbutyryl )phloroglucinol CID_442919 CHEMBL280353 CHEBI:134326 SCHEMBL3045939 CCC(C(=O)c1c(O)cc(cc1O)O)C CCCC=O)ccO)cccc6O)))O))))))C InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 ASABIRFQGVWRDC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID010932 CID_10401833 Saropyrone saropyrone CID_10401833 CC1Oc2c(C1(C)C)c(=O)oc(c2)c1ccc(c(c1)O)O CCOccC5C)C))c=O)occ6)cccccc6)O))O InChI=1S/C16H16O5/c1-8-16(2,3)14-13(20-8)7-12(21-15(14)19)9-4-5-10(17)11(18)6-9/h4-8,17-18H,1-3H3 ONBNNXIPKYXCPC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCC12 OC1OC(C2CCCCC2)CC2OCCC12 O=c1oc(-c2ccccc2)cc2c1CCO2 cOC;c=O;coc;cO IMPPAT3_PHYID010933 CID_10411215 Chinesin I chinesin i CID_10411215 ZINC000136672468 CC[C@@H](C(=O)C1=C(O)C(=C([C@@](C1=O)(C)CC=C(C)C)O)C[C@H]1[C@@H](CC[C@@]1(C)O)C(=C)C)C CC[C@@H]C=O)C=CO)C=C[C@@]C6=O))C)CC=CC)C)))))O))C[C@H][C@@H]CC[C@@]5C)O))))C=C)C)))))))))C InChI=1S/C27H40O5/c1-9-17(6)22(28)21-23(29)19(14-20-18(16(4)5)11-13-27(20,8)32)24(30)26(7,25(21)31)12-10-15(2)3/h10,17-18,20,29-30,32H,4,9,11-14H2,1-3,5-8H3/t17-,18-,20-,26+,27+/m0/s1 SEHZNEFMBPPMQP-WRXUSKHFSA-N CC1CCC(CC2CCCC2)CC1 OC1CCC(CC2CCCC2)CC1 O=C1C=CC(CC2CCCC2)=CC1 CC1=C(O)CC(=O)C(C(C)=O)=C1O;CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID010934 CID_12214329 1-Hydroxy-7-methoxyxanthone 1-hydroxy-7-methoxyxanthone|1-hydroxy-7-methoxyxanthone|1-hydroxy-7-methoxy-xanthone CID_12214329 CHEMBL3093490 ZINC000015119030 SCHEMBL20356594 COc1ccc2c(c1)c(=O)c1c(o2)cccc1O COcccccc6)c=O)cco6)cccc6O InChI=1S/C14H10O4/c1-17-8-5-6-11-9(7-8)14(16)13-10(15)3-2-4-12(13)18-11/h2-7,15H,1H3 YYEBGEJSHOBJIB-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID010935 CID_12214327 9H-Xanthen-9-one, 2-hydroxy-3-methoxy- 2-hydroxy-3-methoxyxanthone|2-hydroxy-3-methoxy-xanthone CID_12214327 COc1cc2oc3ccccc3c(=O)c2cc1O COcccocccccc6c=O)c%10cc%14O InChI=1S/C14H10O4/c1-17-13-7-12-9(6-10(13)15)14(16)8-4-2-3-5-11(8)18-12/h2-7,15H,1H3 ZXVAPEXGRPGWCF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID010936 CID_253955 2,3-Dimethoxyxanthen-9-one 2,3-dimethoxyxanthone|2,3-dimethoxy-xanthone|2,3-dimethoxy-xanthones CID_253955 CHEMBL1434162 ZINC000004887682 SCHEMBL7331674 COc1cc2c(cc1OC)oc1c(c2=O)cccc1 COcccccc6OC))))occc6=O))cccc6 InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3 FWCWUPRCWDSQEN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID010937 CID_354049 2-Methoxy-3-(2-methylbut-3-en-2-yl)-6-phenylpyran-4-one hyperenone a CID_354049 ZINC000001608436 C=CC(c1c(OC)oc(cc1=O)c1ccccc1)(C)C C=CCccOC))occc6=O)))cccccc6))))))))))C)C InChI=1S/C17H18O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3 CCCULUWXVWYUFL-UHFFFAOYSA-N CC1CCCC(C2CCCCC2)C1 OC1CCOC(C2CCCCC2)C1 O=c1ccoc(-c2ccccc2)c1 C=CC;cOC;coc;c=O IMPPAT3_PHYID010938 CID_71034 2-Methoxy-9H-xanthen-9-one 2-methoxyxanthone|2-methoxy-xanthone|2-methoxy-xanthones CID_71034 CHEMBL186609 CHEBI:169168 ZINC000003979039 SCHEMBL394209 MolPort-000-004-720 COc1ccc2c(c1)c(=O)c1c(o2)cccc1 COcccccc6)c=O)cco6)cccc6 InChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3 DVZCOQQFPCMIPO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID010939 CID_86134572 Hyperenone B hyperenone b CID_86134572 C=CC(c1c(O)cc(oc1=O)c1ccccc1)(C)C C=CCccO)ccoc6=O)))cccccc6))))))))))C)C InChI=1S/C16H16O3/c1-4-16(2,3)14-12(17)10-13(19-15(14)18)11-8-6-5-7-9-11/h4-10,17H,1H2,2-3H3 XCHJZOGJYTVDCM-UHFFFAOYSA-N CC1CCCC(C2CCCCC2)C1 OC1CCCC(C2CCCCC2)O1 O=c1cccc(-c2ccccc2)o1 C=CC;cO;coc;c=O IMPPAT3_PHYID010940 CID_190366 Cadensin D hypericorin CID_190366 ZINC000013381016 OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O OC[C@H]OccO[C@@H]6cccOC))ccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O InChI=1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1 MIKIHCHUGBZLHD-DENIHFKCSA-N CC1C2CCCCC2CC2C3CCC(C4CCCCC4)CC3CCC12 OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12 O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3 CO;c=O;cOC;cO;coc IMPPAT3_PHYID010941 CID_14189052 2H,10H-[1,3]Dioxolo[4,5-B]xanthen-10-one 2,3-methylenedioxyxanthone|2,3-methylenedioxy-xanthone|2,3-methylenedioxyxanthones CID_14189052 SCHEMBL12608762 O=c1c2cc3OCOc3cc2oc2c1cccc2 O=ccccOCOc5cc9occ%13cccc6 InChI=1S/C14H8O4/c15-14-8-3-1-2-4-10(8)18-11-6-13-12(5-9(11)14)16-7-17-13/h1-6H,7H2 FOINFNBKTYKBJH-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCC3CC21 OC1C2CCCCC2OC2CC3OCOC3CC21 O=c1c2ccccc2oc2cc3c(cc12)OCO3 c=O;c1cOCO1;coc IMPPAT3_PHYID010942 CID_4978 Pseudohypericin hypericin, pseudo|pseudohypericin|Pseudohypericin CID_4978 OCC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c1c3c3c(c2O)c(O)cc(c3c2c1c(c4O)c(O)cc2O)O)C OCC=CC=O)ccc6cC=CC=O)cc6cc%10ccc%14O))cO)ccc6cc%10cc%14O))cO)cc6O))))))))O))))))))))))C InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3 NODGUBIGZKATOM-UHFFFAOYSA-N CC1CCC2C3CCC(C)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43 OC1CCC2C3CCC(O)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43 O=c1ccc2c3ccc(=O)c4cc5cccc6c7cccc8cc1c2c(c87)c(c56)c43 CO;cO;c=O IMPPAT3_PHYID010943 CID_5284419 Methyl hesperidin methylhesperidin CID_5284419 CHEMBL3184988 CHEBI:81056 ZINC000079216850 K324U7386B MolPort-005-909-657 COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6OC))))[C@@H]CC=O)ccO6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 GUMSHIGGVOJLBP-SLRPQMTOSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 cOC;CO;cC(=O)C;cO;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID010944 CID_441298 Hyperforin hyperforin CID_441298 CHEMBL501711 ZINC000100076763 SCHEMBL15557965 CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C2O)CC=C(C)C)CC=C(C)C)C CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@]C=O)[C@]6C=O)CC)C)))C=O)C=C6O))CC=CC)C))))))))CC=CC)C)))))))))))C InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 KGSZHKRKHXOAMG-HQKKAZOISA-N CC1CCC2CCCC1C2C OC1CCC2CCCC1C2O O=C1C=CC2CCCC1C2=O CC=C(C)C;CC(=O)C;CC(C)=O;CC(=C(O)C)C(=O)C IMPPAT3_PHYID010945 CID_100925187 (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione adhyperforin CID_100925187 CCC(C(=O)[C@]12C(=O)C(=C([C@@](C1=O)(CC=C(C)C)C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)CC=C(C)C)C CCCC=O)[C@]C=O)C=C[C@@]C6=O))CC=CC)C))))C[C@H][C@]8C)CCC=CC)C))))))CC=CC)C)))))))O))CC=CC)C))))))))C InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35-,36+/m1/s1 MGKCAFQXBAFOSW-MFGNAIENSA-N CC1CCC2CCCC1C2C OC1CCC2CCCC1C2O O=C1C=CC2CCCC1C2=O CC(=C(O)C)C(=O)C;CC(C)=O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID010946 CID_164660 Protohypericin hypericin,proto|protohypericin|Protohypericin CID_164660 CC1=CC(=O)c2c(=C1)c1c3c(c2O)c(O)cc(c3c2c3c1c1=CC(=CC(=O)c1c(c3c(cc2O)O)O)C)O CC=CC=O)cc=C6)cccc6O))cO)ccc6ccc%10c=CC=CC=O)c6cc%10ccc%14O)))O)))O)))))C))))))))O InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3 DPKVSJZTYNGFAW-UHFFFAOYSA-N CC1CCCC2C1CC1CCCC3C4CCCC5CC6C(C)CCCC6C(C54)C2C13 OC1CCCC2C1CC1CCCC3C4CCCC5CC6C(O)CCCC6C(C54)C2C13 O=c1cccc2c1cc1cccc3c4cccc5cc6c(=O)cccc6c(c54)c2c13 cO;c=O IMPPAT3_PHYID010947 CID_171335 Protopseudohypericin hypericin,proto-pseudo|protopseudohypericin|Protopseudohypericin CID_171335 OCC1=CC(=O)c2c(=C1)c1c3c(c2O)c(O)cc(c3c2c3c1c1=CC(=CC(=O)c1c(c3c(cc2O)O)O)C)O OCC=CC=O)cc=C6)cccc6O))cO)ccc6ccc%10c=CC=CC=O)c6cc%10ccc%14O)))O)))O)))))C))))))))O InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31,34-39H,8H2,1H3 KBECZWWSHDRKOW-UHFFFAOYSA-N CC1CCCC2C1CC1CCCC3C4CCCC5CC6C(C)CCCC6C(C54)C2C13 OC1CCCC2C1CC1CCCC3C4CCCC5CC6C(O)CCCC6C(C54)C2C13 O=c1cccc2c1cc1cccc3c4cccc5cc6c(=O)cccc6c(c54)c2c13 CO;cO;c=O IMPPAT3_PHYID010948 CID_12004528 Miquelianin quercetin-3-o-glucuronide CID_12004528 CHEMBL1506682 SCHEMBL3733460 Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))OCOCC=O)O))CCC6O))O))O)))))))cccccc6)O))O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) DUBCCGAQYVUYEU-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cOC(C)OC;CC(=O)O;CO IMPPAT3_PHYID010949 CID_101153 Pinol pinol CID_101153 CHEBI:171932 SCHEMBL221186 CC1=CCC2CC1OC2(C)C CC=CCCCC6OC5C)C InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3 SKBXVAOMEVOTGJ-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2COC(C1)C2 C1=CC2CC(C1)CO2 CC=C(C)C;COC IMPPAT3_PHYID010950 CID_15825655 2,2-Dimethyl-7-sec-butyl-2H,5H-pyrano[4,3-b]pyran-5-one 2,2-dimethyl-7-sec-(butyl-2h,5h-pyrano[4,3-b]pyran-5-one|2,2-dimethyl-7-sec-butyl-2h,5h-pyrano[4,3-b]pyran-5-one CID_15825655 CCC(c1cc2OC(C)(C)C=Cc2c(=O)o1)C CCCcccOCC)C)C=Cc6c=O)o%10))))))))))C InChI=1S/C14H18O3/c1-5-9(2)11-8-12-10(13(15)16-11)6-7-14(3,4)17-12/h6-9H,5H2,1-4H3 IISWKXFZZSGZJB-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2OCCCC12 O=c1occc2c1C=CCO2 cOC;cC=CC;c=O;coc IMPPAT3_PHYID010951 CID_15825656 2,2-Dimethyl-7-isobutyl-2H,5H-pyrano[4,3-b]pyran-5-one 2,2-dimethyl-7-isobutyl-2h,5h-pyrano[4,3-b]pyran-5-one CID_15825656 CC(Cc1cc2OC(C)(C)C=Cc2c(=O)o1)C CCCcccOCC)C)C=Cc6c=O)o%10)))))))))))C InChI=1S/C14H18O3/c1-9(2)7-10-8-12-11(13(15)16-10)5-6-14(3,4)17-12/h5-6,8-9H,7H2,1-4H3 YPRGBPOJDMIJCQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2OCCCC12 O=c1occc2c1C=CCO2 cOC;cC=CC;c=O;coc IMPPAT3_PHYID010952 CID_572949 2,4-Dimethyl-2,4-heptadiene 2,4-dimethyl-2,4-heptadiene CID_572949 CCC=C(C=C(C)C)C CCC=CC=CC)C)))C InChI=1S/C9H16/c1-5-6-9(4)7-8(2)3/h6-7H,5H2,1-4H3 FFLHUMMPCUSQSJ-UHFFFAOYSA-N CC=C(C)C=C(C)C IMPPAT3_PHYID010953 CID_14069 2,6-Dimethylheptane 2,6-dimethylheptane CID_14069 ZINC000002039982 SCHEMBL42290 CC(CCCC(C)C)C CCCCCCC)C)))))C InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3 KBPCCVWUMVGXGF-UHFFFAOYSA-N IMPPAT3_PHYID010954 CID_522039 2,3,5-Trimethyldecane 2,3,5-trimethyldecane|2,3,5-Trimethyldecane CID_522039 SCHEMBL9596177 CCCCCC(CC(C(C)C)C)C CCCCCCCCCC)C))C)))C InChI=1S/C13H28/c1-6-7-8-9-12(4)10-13(5)11(2)3/h11-13H,6-10H2,1-5H3 AQDNBRMRIRTYIA-UHFFFAOYSA-N IMPPAT3_PHYID010955 CID_535269 Aristolene epoxide aristolene epoxide CID_535269 CHEBI:167351 CC1CCCC23C1(C)C1C(C1(C)C)CC3O2 CCCCCCC6C)CCC3C)C))CC6O7 InChI=1S/C15H24O/c1-9-6-5-7-15-11(16-15)8-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 WDIRTEJWYGLLSB-UHFFFAOYSA-N C1CCC23CC2CC2CC2C3C1 C1CCC23OC2CC2CC2C3C1 C1CCC23OC2CC2CC2C3C1 CC1OC1(C)C IMPPAT3_PHYID010956 CID_17072 Isononyl alcohol iso-nonanol CID_17072 ZINC000002038302 KY36Z95MC2 SCHEMBL61074 OCCCCCCC(C)C OCCCCCCCC)C InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3 QDTDKYHPHANITQ-UHFFFAOYSA-N CO IMPPAT3_PHYID010957 CID_16664 3-Methyloctane 3-methyloctane CID_16664 SCHEMBL56366 MolPort-006-114-033 CCCCCC(CC)C CCCCCCCC))C InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3 SEEOMASXHIJCDV-UHFFFAOYSA-N IMPPAT3_PHYID010958 CID_15270 2-Methyldodecane 2-methyldodecane CID_15270 ZINC000002528314 A6360WD7Y3 SCHEMBL671913 CCCCCCCCCCC(C)C CCCCCCCCCCCC)C InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3 HGEMCUOAMCILCP-UHFFFAOYSA-N IMPPAT3_PHYID010959 CID_545626 2-Methyl-6-propyldodecane 2-methyl-6-propyl-dodecane|2-methyl-6-propyldodecane CID_545626 CCCCCCC(CCCC(C)C)CCC CCCCCCCCCCCC)C)))))CCC InChI=1S/C16H34/c1-5-7-8-9-13-16(11-6-2)14-10-12-15(3)4/h15-16H,5-14H2,1-4H3 IRPVTCCKIFKMEU-UHFFFAOYSA-N IMPPAT3_PHYID010960 CID_6351 Cyclopropane cyclopropane|ciklopropane CID_6351 CHEMBL1796999 CHEBI:30365 99TB643425 SCHEMBL173 C1CC1 CCC3 InChI=1S/C3H6/c1-2-3-1/h1-3H2 LVZWSLJZHVFIQJ-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 IMPPAT3_PHYID010961 CID_12304250 1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)- cuprenene,alpha CID_12304250 CC1=CC=C(CC1)C1(C)CCCC1(C)C CC=CC=CCC6))CC)CCCC5C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3 DYQFFTPJVWEYMH-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 C1=CCCC(C2CCCC2)=C1 CC1=CC=C(C)CC1 IMPPAT3_PHYID010962 CID_15825654 5-Methylheptane-2,4-dione heptane,2-4-dione, 5-methyl CID_15825654 SCHEMBL410004 MolPort-044-791-157 CCC(C(=O)CC(=O)C)C CCCC=O)CC=O)C))))C InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3 VMPZHUZUESBODJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010963 CID_76354 6-Methyl-2,4-heptanedione heptane, 2-4-dione,6-methyl CID_76354 ZINC000004262605 O97VUG08UB SCHEMBL110123 MolPort-000-929-290 CC(CC(=O)CC(=O)C)C CCCC=O)CC=O)C)))))C InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 IGMOYJSFRIASIE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID010964 CID_10800304 1,3,6-Trihydroxyxanthone xanthone,1-3-6-trihydroxy CID_10800304 CHEMBL468353 ZINC000014821941 SCHEMBL9838788 Oc1ccc2c(c1)oc1c(c2=O)c(O)cc(c1)O Occcccc6)occc6=O))cO)ccc6)O InChI=1S/C13H8O5/c14-6-1-2-8-10(4-6)18-11-5-7(15)3-9(16)12(11)13(8)17/h1-5,14-16H WRIILVBYWBDSMT-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID010965 CID_119258 Astilbin astilbin|astilbin|taxifolin 3-o-rhamnoside CID_119258 CHEMBL486017 CHEBI:38200 ZINC000031156118 MolPort-001-740-537 Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H]C6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 ZROGCCBNZBKLEL-MPRHSVQHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 cO;cOC;cC(=O)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID010966 CID_64982 Baicalin baicalein-7-glucuronide|baicalein-7-glucuronide|baicalin|baicalin CID_64982 CHEMBL485818 CHEBI:2981 ZINC000003943903 347Q89U4M5 SCHEMBL285082 MolPort-001-741-407 OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 IKIIZLYTISPENI-ZFORQUDYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;coc;c=O;cO;CO IMPPAT3_PHYID010967 CID_97174 10,10'-Bianthrone dianthrone|dianthrone|dianthrone CID_97174 ZINC000001680138 PBH43F9Y7H SCHEMBL6903914 MolPort-002-939-109 O=C1c2ccccc2C(c2c1cccc2)C1c2ccccc2C(=O)c2c1cccc2 O=Ccccccc6Ccc%10cccc6))))))Ccccccc6C=O)cc%10cccc6 InChI=1S/C28H18O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16,25-26H ZQXZUOJNJXNUEO-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 cC(=O)c IMPPAT3_PHYID010968 CID_122635 Emodin anthrone emodin anthrone|emodinanthranol|Emodin anthrone CID_122635 CHEMBL122192 CHEBI:150013 ZINC000006070245 77C500W1A2 SCHEMBL6046328 Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1)O)O CcccCcccO)ccc6C=O)c%10cc%14)O)))))O InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 LAJSXCAVRQXZIO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 cO;cC(=O)c IMPPAT3_PHYID010969 CID_44427231 (1S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione furohyperforin CID_44427231 CHEMBL397752 CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3OC(C2)C(O)(C)C)CC=C(C)C)C CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@@]C=O)[C@]6C=O)CC)C)))C=O)C=C6OCC9)CO)C)C)))))CC=CC)C)))))))))))))))C InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27?,33+,34-,35-/m0/s1 SUOQGZCCNGMYHT-VJRKKQGXSA-N CC1CC2CCCC23CCCC1C3C OC1CC2OCCC23CCCC1C3O O=C1C=C2OCCC23CCCC1C3=O CC=C(C)C;CC(=O)C;CC(C)=O;COC(=C(C)C(=O)C)C;CO IMPPAT3_PHYID010970 CID_11953368 1,3,5-Trimethoxyxanthone 1,3,5-trimethoxyxanthone CID_11953368 CHEMBL186416 SCHEMBL8484364 COc1cc(OC)c2c(c1)oc1c(c2=O)cccc1OC COcccOC))ccc6)occc6=O))cccc6OC InChI=1S/C16H14O5/c1-18-9-7-12(20-3)14-13(8-9)21-16-10(15(14)17)5-4-6-11(16)19-2/h4-8H,1-3H3 RZTTWIXYIUTQIT-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID010971 CID_193681 3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one adhumulone CID_193681 CHEBI:143242 SCHEMBL12327984 CCC(C(=O)C1=C(O)C(=C(C(C1=O)(O)CC=C(C)C)O)CC=C(C)C)C CCCC=O)C=CO)C=CCC6=O))O)CC=CC)C)))))O))CC=CC)C))))))))C InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3 LDXMPKMQIKGJFN-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CC=CC1 CC(=O)C1=C(O)C(C)=C(O)CC1=O;CO;CC=C(C)C IMPPAT3_PHYID010972 CID_14757909 Hyperxanthone hyperxanthone CID_14757909 ZINC000014514242 Oc1ccc2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C Occcccc6)occc6=O))cC=CCOc6cc%10)O))))C)C InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3 GQAYMLKLFVVQQH-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3OCCCC3C21 O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010973 CID_14886044 toxyloxanthone B toxyloxanthone b|Toxyloxanthone B|toxyloxanthone b CID_14886044 CHEMBL482997 SCHEMBL22704766 Oc1cc(O)c2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C OcccO)ccc6)occc6=O))cC=CCOc6cc%10)O))))C)C InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3 MFKYNKVEQUTJEH-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3OCCCC3C21 O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID010974 CID_493302 2-Hydroxy-3,4-dimethoxyxanthen-9-one 2-hydroxy-3,4-dimethoxyxanthone|2-hydroxy-3,4-dimethoxy-xanthone CID_493302 CHEMBL2029863 COc1c(OC)c(O)cc2c1oc1ccccc1c2=O COccOC))cO)ccc6occcccc6c%10=O InChI=1S/C15H12O5/c1-18-14-10(16)7-9-12(17)8-5-3-4-6-11(8)20-13(9)15(14)19-2/h3-7,16H,1-2H3 QRZSRGUYEIXKQV-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID010975 CID_21636024 Picriside B picriside b|Picriside B CID_21636024 CHEMBL3622768 ZINC000116460758 SCHEMBL1535982 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3CC/C(=C/CC2)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C\[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC\%13)))/C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-11-4-3-5-13(8-15-14(7-6-11)12(2)20(26)28-15)10-27-21-19(25)18(24)17(23)16(9-22)29-21/h4,8,14-19,21-25H,2-3,5-7,9-10H2,1H3/b11-4+,13-8-/t14-,15+,16+,17+,18-,19+,21+/m0/s1 OEDNDLHBXUIYOG-VXBUZGHMSA-N CC1CC2CC(CCC3CCCCC3)CCCCCCC2C1C CC1C(O)OC2CC(COC3CCCCO3)CCCCCCC21 C=C1C(=O)OC2C=C(COC3CCCCO3)CCC=CCCC12 CO;CO[C@@H](C)OC;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(\C)C IMPPAT3_PHYID010976 CID_44258284 Isoetin 2'-xyloside isoetin 2'-xyloside CID_44258284 Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18+,19?,20+/m1/s1 KDJLAZUNMUDLGA-NULQBSDYSA-N CC1CC(C2CCCCC2CC2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12 O=c1cc(-c2ccccc2OC2CCCCO2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID010977 CID_44258286 Isoetin 7-glucoside-2'-xyloside isoetin 7-glucoside-2'-xyloside CID_44258286 OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)c(cc2O[C@@H]2OC[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C26H28O16/c27-6-18-21(34)22(35)24(37)26(42-18)39-8-1-12(30)19-13(31)5-15(40-17(19)2-8)9-3-10(28)11(29)4-16(9)41-25-23(36)20(33)14(32)7-38-25/h1-5,14,18,20-30,32-37H,6-7H2/t14-,18?,20+,21-,22+,23?,24?,25+,26-/m1/s1 AANLEWIAEUDQBM-XDCTWSHFSA-N CC1CC(C2CCCCC2CC2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2OC2CCCCO2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2OC2CCCCO2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID010978 CID_184358 Iriflophenone 3-C-glucoside iriflophenone-3-c-beta-d-glucoside|3,5-di-beta-d-glucopyranosyl-2,4,4',6-tetrahydroxybenzophenone|2,4,4',6-tetrahydroxybenzophenone CID_184358 CHEMBL3358632 ZINC000006092746 MolPort-001-741-529 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)cccccc6))O)))))))O InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1 BZYKNVLTMWYEFA-ZJKJAXBQSA-N CC(C1CCCCC1)C1CCCC(C2CCCCC2)C1 OC(C1CCCCC1)C1CCCC(C2CCCCO2)C1 O=C(c1ccccc1)c1cccc(C2CCCCO2)c1 CO;COC;cO;cC(c)=O IMPPAT3_PHYID010979 CID_101297664 Hypacrone hypacrone CID_101297664 ZINC000085916682 CC(=O)C1(CC1)/C(=C\C1=CC(=O)C(C1)(C)C)/C CC=O)CCC3))/C=C\C=CC=O)CC5)C)C))))))/C InChI=1S/C15H20O2/c1-10(15(5-6-15)11(2)16)7-12-8-13(17)14(3,4)9-12/h7-8H,5-6,9H2,1-4H3/b10-7- QZJJJZCOOVXKLT-YFHOEESVSA-N CC1CCC(CCC2CC2)C1 OC1CCC(CCC2CC2)C1 O=C1C=C(C=CC2CC2)CC1 CC(C)=O;C/C(C)=C\C1=CC(=O)CC1 IMPPAT3_PHYID010980 CID_135029 Pterosin H hypolepin a|pterosin h|Pterosin H CID_135029 CHEBI:169521 ClCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C ClCCccC)cccc6C))C=O)CC5)C)C InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3 CPNGMVOUDSBLOG-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CCl;cC(=O)C IMPPAT3_PHYID010981 CID_14313739 Hypoloside A hypoloside a CID_14313739 ZINC000031430635 OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C OC[C@H]O[C@@H]O[C@]C=CC)C[C@][C@H]6C=O)CC9)C)C))))C)O))CC3)))))))[C@@H][C@H][C@@H]6O))O))OC=O)C InChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17-,19+,21-,23+/m1/s1 RYLFQOVBQSESBN-HOJIOWHPSA-N CC1CCC2(CC3CCCCC3)CCC3(CC3)CC12 OC1CCC2(OC3CCCCO3)CCC3(CC3)CC12 O=C1CCC2(OC3CCCCO3)C=CC3(CC3)CC12 CO;CO[C@@H](C)OC;CC(=CC)C;CC(=O)C;CC(=O)OC IMPPAT3_PHYID010982 CID_6440015 Hypoloside B hypoloside b CID_6440015 OC[C@H]1O[C@@H](OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)C OC[C@H]O[C@@H]OCC=CC)CCC6C=O)CC9)C)C))))C)O))CC3)))))))[C@@H][C@H][C@@H]6OC=O)/C=C\cccccc6))O))))))))))O))OC=O)C InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8-/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1 DVWGIWHUFAGTJO-CZMOEYDCSA-N CC(CCC1CCCCC1)CC1CCC(CC23CCC(C)C2CC2(CC2)CC3)CC1 OC(CCC1CCCCC1)OC1CCC(OC23CCC(O)C2CC2(CC2)CC3)OC1 O=C(C=Cc1ccccc1)OC1CCC(OC23C=CC4(CC4)CC2C(=O)CC3)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)C;c/C=C\C(=O)OC;cO;CC(=O)OC IMPPAT3_PHYID010983 CID_6440016 Hypoloside C hypoloside c CID_6440016 OC[C@H]1O[C@@H](OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C OC[C@H]O[C@@H]OCC=CC)CCC6C=O)CC9)C)C))))C)O))CC3)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))OC=O)C InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1 DVWGIWHUFAGTJO-YBOHLSKRSA-N CC(CCC1CCCCC1)CC1CCC(CC23CCC(C)C2CC2(CC2)CC3)CC1 OC(CCC1CCCCC1)OC1CCC(OC23CCC(O)C2CC2(CC2)CC3)OC1 O=C(C=Cc1ccccc1)OC1CCC(OC23C=CC4(CC4)CC2C(=O)CC3)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)C;c/C=C/C(=O)OC;cO;CC(=O)OC IMPPAT3_PHYID010984 CID_169737 Pteroside Z pteroside z CID_169737 CHEBI:172631 ZINC000006070295 OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)CC5)C)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3/t14-,16-,17+,18-,20-/m1/s1 QFXWNTWJLHHEKX-UVNCQSPWSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID010985 CID_148419 (2S,3S)-6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one pterosin j CID_148419 ZINC000006070273 ClCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C ClCCccC)cccc6C))C=O)[C@H][C@@H]5O))C InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3/t9-,13-/m0/s1 QKHXGZXWZRQICQ-ZANVPECISA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CCl;cC(=O)C;CO IMPPAT3_PHYID010986 CID_134977 Pterosin Z pterosin z|Pterosin Z CID_134977 CHEMBL567819 ZINC000006070275 SCHEMBL1742692 MolPort-035-706-519 OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C OCCccC)cccc6C))C=O)CC5)C)C InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3 YKQBHPHKXJKKAB-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID010987 CID_135017 Pterosin A pterosin a CID_135017 CHEMBL3526691 SCHEMBL13242312 OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO OCCccC)cccc6C))C=O)[C@]C5)C)CO InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1 BDZJLPDYMKPKGC-HNNXBMFYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID010988 CID_161891 Pterosin I pterosin i|Pterosin I CID_161891 SCHEMBL13242318 COCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C COCCccC)cccc6C))C=O)CC5)C)C InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3 OJOSRHYPGDXYOR-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 COC;cC(=O)C IMPPAT3_PHYID010989 CID_147559 Pterosin D pterosin d CID_147559 CHEMBL4070473 ZINC000006070276 SCHEMBL1740399 MolPort-035-706-501 OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O)(C)C OCCccC)cccc6C))C=O)C[C@@H]5O))C)C InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1 FITSCHPIOGIYJY-CYBMUJFWSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID010990 CID_14605533 Hyptadienic acid hyptadienic acid CID_14605533 CHEMBL1164447 ZINC000033830275 MolPort-035-706-436 OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C OCC=CC[C@H][C@@]5C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))))C)C InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 YFLYOZWZPSYMPX-DCLYBNOZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2C(C1)CCC1C3CCC4CCCCC4C3=CCC21 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID010991 CID_71307353 2alpha,3alpha,24-Trihydroxyolean-12-en-28-oic acid 2alpha,3alpha,24-trihydroxyolean-12-en-28-oic acid|2alpha,3alpha,24-trihydroxyolean-12-en-28-oic acids CID_71307353 SCHEMBL18420371 OCC1(C)C(O)C(O)C[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C OCCC)CO)CO)C[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23?,26+,27?,28-,29-,30+/m1/s1 RWNHLTKFBKYDOJ-AIAROCAKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010992 CID_56841146 (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid hyptactic-acid|hyptatic acid a CID_56841146 OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22?,23-,26-,27+,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-VTJHSSKSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID010993 CID_6442294 10-epi-Olguine 10-epi-olguine ( 5,6-dihydro-α-pyrone) CID_6442294 CHEMBL463301 ZINC000033955327 SCHEMBL17616679 CC(=O)O[C@H]([C@H](OC(=O)C)/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)C CC=O)O[C@H][C@H]OC=O)C)))/C=C/[C@@H]O[C@@H]3[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))))))C InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1 WSMOXQBLJXEQNX-GMHYHFCSSA-N CC1CCCC(C2CC2)C1 OC1CCCC(C2CO2)O1 O=C1C=CCC(C2CO2)O1 CC(=O)OC;C/C=C/[C@@H]1O[C@@H]1C;O=C1C=CCCO1 IMPPAT3_PHYID010994 CID_101228910 [(E,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate hyptolide CID_101228910 CC(=O)O[C@@H](C[C@H]([C@@H](OC(=O)C)C)OC(=O)C)/C=C/[C@H]1CC=CC(=O)O1 CC=O)O[C@@H]C[C@H][C@@H]OC=O)C)))C))OC=O)C)))))/C=C/[C@H]CC=CC=O)O6 InChI=1S/C18H24O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)9-8-15-6-5-7-18(22)26-15/h5,7-9,11,15-17H,6,10H2,1-4H3/b9-8+/t11-,15+,16+,17+/m0/s1 GDOLPJAUNWCIIU-FTNCYZKBSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 CC(=O)OC;C/C=C/C;O=C1C=CCCO1 IMPPAT3_PHYID010995 CID_10041041 Pectinolide A pectinolide a|Pectinolide A CID_10041041 CHEMBL519474 ZINC000040939157 CCCC[C@H](OC(=O)C)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C CCCC[C@H]OC=O)C)))/C=C\[C@@H]OC=O)C=C[C@@H]6OC=O)C InChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14-,15-/m0/s1 ALTFKBHIGVQJSX-RTJHIJBXSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 CC(=O)OC;C/C=C\C;O=C1C=CCCO1 IMPPAT3_PHYID010996 CID_10400831 Pectinolide B pectinolide b|Pectinolide B CID_10400831 CHEMBL482600 ZINC000038778374 CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)O CCCC[C@@H]/C=C\[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))O InChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1 ZBODODUGQIYKMF-MGTGEQGZSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 C/C=C\C;O=C1C=CCCO1;CC(=O)OC;CO IMPPAT3_PHYID010997 CID_10038670 Pectinolide C pectinolide c|Pectinolide C CID_10038670 CHEMBL458475 ZINC000040393067 CC(=O)O[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)CCCC CC=O)O[C@H]/C=C\[C@@H]OC=O)C=C[C@@H]6O)))))))))CCCC InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-8-13-12(16)7-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b8-6-/t11-,12-,13-/m0/s1 DYWKRIWLCNEWRY-SHYGTOARSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 CC(=O)OC;C/C=C\C;O=C1C=CCCO1;CO IMPPAT3_PHYID010998 CID_72607 2-[(3r,5s,8r)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol alpha-guaiol CID_72607 SCHEMBL16207769 MolPort-047-585-356 C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(O)(C)C C[C@@H]CC[C@@H]CC=C7CC[C@H]5C)))))))CO)C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1 TWVJWDMOZJXUID-UTUOFQBUSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2=C(CC1)CCC2 CO;CC(=C(C)C)C IMPPAT3_PHYID010999 CID_11051711 (-)-Sabinene l-sabinene CID_11051711 CHEBI:50028 ZINC000001599726 0W0K1SDY3N SCHEMBL23671879 C=C1CC[C@@]2([C@H]1C2)C(C)C C=CCC[C@@][C@H]5C3))CC)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1 NDVASEGYNIMXJL-UWVGGRQHSA-N CC1CCC2CC12 CC1CCC2CC12 C=C1CCC2CC12 C=C(C)C IMPPAT3_PHYID011000 CID_12016585 3beta-Hydroxyurs-12-ene-27-oic acid alpha-peltoboykinolic acid CID_12016585 CHEMBL509107 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27-,28+,29-,30-/m1/s1 RXVRYAUOTRSYDU-XGZOTURZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CC(=O)O;CO IMPPAT3_PHYID011001 CID_547857 2-Heptacosanone heptacosanone CID_547857 SCHEMBL14688495 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C27H54O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28/h3-26H2,1-2H3 MJEFMWGOVVCQIK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID011002 CID_76685109 Suaveolic acid suaveolic acid|Suaveolic acid CID_76685109 ZINC000013303194 CC([C@@H]1CCC2=C([C@H]1O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C CC[C@@H]CCC=C[C@H]6O))CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O)))))))))))))))C InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)/t13-,16+,17-,19+,20+/m0/s1 SXGCIBIVJREBBY-OXFYLXMTSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2=C(C1)CCC1CCCCC21 CC(=C(C)C)C;CO;CC(=O)O IMPPAT3_PHYID011003 CID_11975519 Suaveolol suaveolol|Suaveolol CID_11975519 ZINC000013303186 OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C2CC[C@H]([C@@H]1O)C(C)C)C OC[C@]C)CCC[C@][C@H]6CCC=C6CC[C@H][C@@H]6O))CC)C))))))))))C InChI=1S/C20H34O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h13-14,17-18,21-22H,5-12H2,1-4H3/t14-,17-,18-,19-,20+/m0/s1 HKKHUNILUIYTQR-QOOKETHRSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2=C(C1)CCC1CCCCC21 CO;CC(=C(C)C)C IMPPAT3_PHYID011004 CID_15586718 Dehydroabietinol dehydroabietinol|ar-abietatrienol|dehydroabietol|Dehydroabietinol|dehydro-abietinol|Dehydroabietinol CID_15586718 CHEMBL12799 CHEBI:52486 ZINC000005761646 VAD5Q9VDSM SCHEMBL1210740 MolPort-039-052-594 OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 WSKGRAGZAQRSED-SLFFLAALSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CO IMPPAT3_PHYID011005 CID_11064987 3,7-Dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-2,6-octadiene-1-ol 3,7-dimethyl-1,6-octadien-3-ol CID_11064987 SCHEMBL5745123 OC/C=C(/CC/C=C(/COC1CCCCO1)\C)\C OC/C=C/CC/C=C/COCCCCCO6))))))))\C)))))\C InChI=1S/C15H26O3/c1-13(9-10-16)6-5-7-14(2)12-18-15-8-3-4-11-17-15/h7,9,15-16H,3-6,8,10-12H2,1-2H3/b13-9+,14-7+ YDZGVMBMEMKXNF-BTLVJFLNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C=C(/C)C;COC(C)OC IMPPAT3_PHYID011006 CID_33962 2,5-Dimethylquinoline 2,5-dimethyl-3-methylene-1,5-heptadiene CID_33962 ZINC000002012349 SCHEMBL826491 MolPort-008-422-414 Cc1ccc2c(n1)cccc2C Ccccccn6)cccc6C InChI=1S/C11H11N/c1-8-4-3-5-11-10(8)7-6-9(2)12-11/h3-7H,1-2H3 HQMYTNVPZHJGDX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID011007 CID_91747489 trans-alpha-Bergamotol acetate trans-α-bergamotolacetate CID_91747489 CC(=O)OC/C(=C/CC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)/C CC=O)OC/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6-7,15-16H,5,8-11H2,1-4H3/b12-6+/t15-,16-,17+/m0/s1 BDYQEBZJCFGMCH-WIFJEQQVSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011008 CID_443476 Neoabietinol (neo) abietol|neoabietol CID_443476 CHEBI:29654 OC[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C OC[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 MUBMRBNHMHINMF-LWYYNNOASA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1C=C2CCC3CCCCC3C2CC1 CO;CC(=CC(=C(C)C)C)C IMPPAT3_PHYID011009 CID_86056 4,7,7-Trimethylbicyclo[4.1.0]heptan-3-ol 5-caranol CID_86056 SCHEMBL9370530 CC1CC2C(CC1O)C2(C)C CCCCCCC6O)))C3C)C InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3 WHXOMZVLSNHION-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1CCC2CC2C1 CO IMPPAT3_PHYID011010 CID_21591457 Eremophilone eremophiline|eromophilene|Eremophilone CID_21591457 ZINC000085725409 SCHEMBL408672 CC(=C)[C@@H]1CC(=O)C2=CCC[C@@H]([C@]2(C1)C)C CC=C)[C@@H]CC=O)C=CCC[C@@H][C@]6C%10)C))C InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3/t11-,12+,15+/m0/s1 BSUGIIZTULADOL-YWPYICTPSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCC=C12 C=C(C)C;CC=C(C)C(=O)C IMPPAT3_PHYID011011 CID_64152 1-Adamantanol 1-adamantanol CID_64152 CHEMBL2041310 ZINC000001297856 P9J0B0C8ZB SCHEMBL148421 MolPort-001-766-736 OC12CC3CC(C2)CC(C1)C3 OCCCCCC6)CCC8)C6 InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2 VLLNJDMHDJRNFK-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 CO IMPPAT3_PHYID011012 CID_15756414 (2R,4aS,6aS,8aR,12aS,14aS,14bR)-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid bryononic acid CID_15756414 ZINC000059589111 OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C OC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CCC=C[C@]6CC%10))C))CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33)/t21-,22+,26+,27+,28+,29+,30-/m0/s1 XKLPFWHBIRYSNP-VZJYYLGYSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CC(=O)O;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID011013 CID_25172739 (2e)-1-(2-Hydroxyphenyl) pent-2-en-1-one (2e)-1-(2-hydroxyphenyl)pent-2-en-1-one CID_25172739 CC/C=C/C(=O)c1ccccc1O CC/C=C/C=O)cccccc6O InChI=1S/C11H12O2/c1-2-3-7-10(12)9-6-4-5-8-11(9)13/h3-8,13H,2H2,1H3/b7-3+ WRWGNSMADIXJSF-XVNBXDOJSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)/C=C/C;cO IMPPAT3_PHYID011014 CID_3083252 6-[2-[4-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid 4-o-methyl-glucuronoxylan|l-fuco-4-o-methyl-d-glucurono-d-xylan CID_3083252 COC1C(OC(C(C1O)O)OC1C(OCC(C1O)O)OC1COC(C(C1OC1OCC(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)O)C(=O)O COCCOCCC6O))O))OCCOCCC6O))O))))OCCOCCC6OCOCCCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))O)))))))))))C=O)O InChI=1S/C28H46O23/c1-6-10(31)13(34)15(36)25(46-6)49-21-12(33)8(30)4-45-28(21)48-18-9(5-43-24(41)17(18)38)47-27-20(11(32)7(29)3-44-27)50-26-16(37)14(35)19(42-2)22(51-26)23(39)40/h6-22,24-38,41H,3-5H2,1-2H3,(H,39,40) DZWSEVGKERHGEZ-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCCCC2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCOCC2OC2OCCCC2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2CCOCC2OC2OCCCC2OC2CCCCO2)OC1 COC;COC(OC)C;CO;COC(O)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID011015 CID_719233 cis-Pinonic acid cis-pinonic acid CID_719233 ZINC000000119281 SCHEMBL4905394 MolPort-028-949-905 OC(=O)C[C@H]1C[C@H](C1(C)C)C(=O)C OC=O)C[C@H]C[C@H]C4C)C))C=O)C InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/m1/s1 SIZDUQQDBXJXLQ-SFYZADRCSA-N C1CCC1 C1CCC1 C1CCC1 CC(=O)O;CC(C)=O IMPPAT3_PHYID011016 CID_15775107 Myrtenyl methyl ether myrtenyl methyl ether CID_15775107 SCHEMBL2894649 COCC1=CCC2CC1C2(C)C COCC=CCCCC6C4C)C InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3 GMYAZJHVKQKHSD-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC;CC=C(C)C IMPPAT3_PHYID011017 CID_100215 Glechomafuran glechomafuran CID_100215 CHEMBL1999338 Cc1coc2c1CC1OC1(C)CCC1C(C2)(C)O1 Cccocc5CCOC3C)CCCCC%11)C)O3 InChI=1S/C15H20O3/c1-9-8-16-11-7-15(3)12(17-15)4-5-14(2)13(18-14)6-10(9)11/h8,12-13H,4-7H2,1-3H3 FNQFNSGVMLMZNV-UHFFFAOYSA-N C1CC2CC3CC3CCC3CC3CC2C1 C1CC2CC3OC3CCC3OC3CC2O1 c1cc2c(o1)CC1OC1CCC1OC1C2 coc;CC1OC1(C)C IMPPAT3_PHYID011018 CID_91749466 1beta-Acetoxyfurano-4(15)-eudesmene 1β-acetoxyfurano-4(15)-eudesmene CID_91749466 CC(=O)O[C@H]1CCC(=C)C2[C@@]1(C)CC1OC=C(C1C2)C CC=O)O[C@H]CCC=C)C[C@@]6C)CCOC=CC5C9))C InChI=1S/C17H24O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,13-16H,1,5-8H2,2-4H3/t13?,14?,15?,16-,17+/m0/s1 OXDNGGSXVJGGNR-LSSJBHJESA-N CC1CCCC2CC3CCCC3CC12 CC1CCCC2CC3OCCC3CC12 C=C1CCCC2CC3OC=CC3CC12 CC(=O)OC;C=C(C)C;CC1=COCC1 IMPPAT3_PHYID011019 CID_91749465 1beta-Acetoxyfurano-3-eudesmene 1β-acetoxyfurano-3-eudesmene CID_91749465 CC(=O)O[C@H]1CC=C(C2[C@@]1(C)CC1OC=C(C1C2)C)C CC=O)O[C@H]CC=CC[C@@]6C)CCOC=CC5C9))C))))))))C InChI=1S/C17H24O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h5,9,13-16H,6-8H2,1-4H3/t13?,14?,15?,16-,17+/m0/s1 YXXLPORTKKMOGV-LSSJBHJESA-N C1CCC2CC3CCCC3CC2C1 C1CCC2CC3OCCC3CC2C1 C1=CC2CC3C=COC3CC2CC1 CC(=O)OC;CC=C(C)C;CC1=COCC1 IMPPAT3_PHYID011020 CID_5367615 (E)-1,3-Pentadiene, 2,3-dimethyl- 2,3-dimethyl-1,3-pentadiene CID_5367615 ZINC000002528317 SCHEMBL316428 C/C=C(/C(=C)C)\C C/C=C/C=C)C))\C InChI=1S/C7H12/c1-5-7(4)6(2)3/h5H,2H2,1,3-4H3/b7-5+ PCCCQOGUVCNYOI-FNORWQNLSA-N C=C(C)/C(C)=C/C IMPPAT3_PHYID011021 CID_21457 4-Methyl-3-pentenal 4-methyl-3-pentenal CID_21457 ZINC000002037289 SCHEMBL820041 O=CCC=C(C)C O=CCC=CC)C InChI=1S/C6H10O/c1-6(2)4-3-5-7/h4-5H,3H2,1-2H3 PQTHXJVFTDWEEE-UHFFFAOYSA-N CC=O;CC=C(C)C IMPPAT3_PHYID011022 CID_5316141 Croweacin croweacin CID_5316141 WS97V62VOQ SCHEMBL2416220 C=CCc1ccc2c(c1OC)OCO2 C=CCcccccc6OC)))OCO5 InChI=1S/C11H12O3/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3,5-6H,1,4,7H2,2H3 VGXJTTXSNPYTSK-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;cOC;c1cOCO1 IMPPAT3_PHYID011023 CID_77743 3-Methylthiopropylamine propylamine, 3-methylthio CID_77743 CHEBI:16696 ZINC000001529637 1IAP0CGD5S SCHEMBL22662 MolPort-003-938-062 CSCCCN CSCCCN InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3 KKYSBGWCYXYOHA-UHFFFAOYSA-N CSC;CN IMPPAT3_PHYID011024 CID_101409158 Ilexlactone ilexlactone CID_101409158 OC1C=C2C(C1)OC(=O)C=C2 OCC=CCC5)OC=O)C=C6 InChI=1S/C8H8O3/c9-6-3-5-1-2-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2 OILJPEOTAOIWTL-UHFFFAOYSA-N CC1CCC2CCCC2C1 OC1CCC2CCCC2O1 O=C1C=CC2=CCCC2O1 CO;CC=C1C=CC(=O)OC1 IMPPAT3_PHYID011025 CID_6440400 Menisdaurin menisdaurin|Menisdaurin|menisdaurin [(z)-1-cyanomethylene-4r-hydroxy-6s-(β-d-glucopyranosyloxy-2-cyclohexene] CID_6440400 ZINC000005134835 MolPort-020-005-722 N#C/C=C\1/C=C[C@H](C[C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O N#C/C=C/C=C[C@H]C[C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1 UTHVFIKQCUKKQW-YIVVZXMPSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1OC1CCCCO1 C=C1C=CCCC1OC1CCCCO1 CC=C/C(=C/C#N)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID011026 CID_5459189 27-p-Coumaroyloxy ursolic acid 27-(p-coumaroyloxy) ursolic acid|ursolic acid, 27-p-coumaroyloxy CID_5459189 O=C(OCC12CC[C@@]3([C@H](C1=CCC1[C@@]2(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)C(CC3)C)C(=O)O)/C=C/c1ccc(cc1)O O=COCCCC[C@@][C@H]C6=CCC[C@@]%10C)CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@@H]C)CCC6))C))))C=O)O))))))))/C=C/cccccc6))O InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24?,25-,29?,30?,31-,33-,36-,37+,38-,39?/m0/s1 RZHJGXXCTIXCRI-VZJLLYDTSA-N CC(CCC1CCCCC1)CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12 OC(CCC1CCCCC1)OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12 O=C(C=Cc1ccccc1)OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12 c/C=C/C(=O)OC;CC(=O)O;CC=C(C)C;cO;CO IMPPAT3_PHYID011027 CID_7267 2,5-Dimethylphenol 2,5-xylenol|2,5-dimethylphenol CID_7267 CHEMBL192591 ZINC000001641024 XH3E3564KX SCHEMBL92202 MolPort-001-791-599 Cc1ccc(c(c1)O)C Ccccccc6)O))C InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 NKTOLZVEWDHZMU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID011028 CID_44575759 Matesaponin 1 matesaponin 1 {ursolic acid-3-o-[β-d-glucopyranosyl-(1→3)-α-l-arabinopyranosyl]-(28→1)-β-d-glucopyranosyl ester} CID_44575759 CHEMBL449323 ZINC000253665660 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-41-36(56)34(54)32(52)26(19-49)61-41)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-39-37(57)38(24(50)20-59-39)63-40-35(55)33(53)31(51)25(18-48)60-40/h8,21-22,24-41,48-57H,9-20H2,1-7H3/t21-,22+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44+,45-,46-,47+/m1/s1 CUDUIWIKODVGCF-SMUPBMBFSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID011029 CID_101115 2,6,6-Trimethyl-2-hydroxycyclohexanone 2,6,6-trimethyl-2-hydroxy cyclohexanone CID_101115 CHEBI:171777 MH0UUM21K0 SCHEMBL1244972 O=C1C(C)(C)CCCC1(C)O O=CCC)C)CCCC6C)O InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3 FWCGLHYHGUHPRY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;CO IMPPAT3_PHYID011030 CID_115121 Anisatin anisatin CID_115121 CHEMBL220362 W9K8802FZL SCHEMBL638960 MolPort-047-581-996 O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O O=CO[C@@H]C[C@@][C@H]6O))[C@H]C)C[C@H][C@@]5[C@@][C@@]9C)O))COC4=O)))))O))O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 GEVWHIDSUOMVRI-QWNPAUMXSA-N CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 OC1CC23CCCC2C2(COC2O)CC(C3)O1 O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 COC(=O)C;CO;O=C1CCO1 IMPPAT3_PHYID011031 CID_167309 Neoanisatin neoanisatin|Neoanisatin CID_167309 ZINC000006031160 O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)CC[C@@]3([C@@]1([C@@]2(C)O)COC1=O)O O=CO[C@@H]C[C@@][C@H]6O))[C@H]C)CC[C@@]5[C@@][C@@]9C)O))COC4=O)))))O InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1 OHFIOPJOZFMKFF-HIIDGFEESA-N CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 OC1CC23CCCC2C2(COC2O)CC(C3)O1 O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 COC(=O)C;CO;O=C1CCO1 IMPPAT3_PHYID011032 CID_44566790 Pseudoanisatin pseudoanisatin CID_44566790 CHEMBL504536 ZINC000100734489 O=C1OC[C@@]2([C@@]3([C@@](C1)(CC(=O)[C@]2(C)O)[C@H](C)C[C@@H]3O)O)C O=COC[C@@][C@@][C@@]C7)CC=O)[C@]6C)O))))[C@H]C)C[C@@H]5O)))))O))C InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12+,13+,14-,15+/m1/s1 NOHXYGXFTACADH-LDDBHUEJSA-N CC1CCC2CC(C)CC3(CCCC23)C1 OC1CC2COC(O)CC3(CCCC23)C1 O=C1CC2COC(=O)CC3(CCCC23)C1 COC(=O)C;CC(=O)C;CO IMPPAT3_PHYID011033 CID_95289 Sarisan asaricin|sarisan|Sarisan|sarisan (1-allyl-2-methoxy-4,5-methylenedioxybenzene) CID_95289 CHEBI:9031 ZINC000000899873 CWL14ZQ19X SCHEMBL14552371 MolPort-046-674-131 C=CCc1cc2OCOc2cc1OC C=CCcccOCOc5cc9OC InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3 FYRHTIWFKXZWAD-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;c1cOCO1;cOC IMPPAT3_PHYID011034 CID_45267954 anislactone B anislactone a|anislactone b CID_45267954 CHEMBL561908 ZINC000095909493 O=C1C[C@]23[C@](O1)(C)CC[C@]3(O)[C@]1([C@]([C@H]2O)(C)C(=O)OC1)C O=CC[C@@][C@]O5)C)CC[C@]5O)[C@][C@][C@H]8O))C)C=O)OC5))))C InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13+,14-,15+/m1/s1 QMZMARJPDZSGFF-VSCRVHDNSA-N CC1CC2CCC3C4CCC(C)C4CC23C1 OC1CC23CC4C(O)OCC4C2CCC3O1 O=C1CC23CC4C(=O)OCC4C2CCC3O1 CC(=O)OC;CO;COC(=O)C IMPPAT3_PHYID011035 CID_127870 Veranisatin A veranisatin a|Veranisatin A|veranisatins a CID_127870 CHEBI:175343 COCC1(O)C2OC(=O)C(C3(C2)C(C21COC2=O)(O)CCC3C)O COCCO)COC=O)CCC6)CC8COC4=O)))))O)CCC5C))))))O InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3 LXPKORXZVZPYLY-UHFFFAOYSA-N CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 OC1CC23CCCC2C2(COC2O)CC(C3)O1 O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 COC;CO;COC(=O)C;O=C1CCO1 IMPPAT3_PHYID011036 CID_127871 Veranisatin B veranisatin b|Veranisatin B|veranisatins b CID_127871 CHEBI:175569 COC(=O)C1(O)C2OC(=O)C(C3(C2)C(C21COC2=O)(O)CCC3C)O COC=O)CO)COC=O)CCC6)CC8COC4=O)))))O)CCC5C))))))O InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3 BPDHZCGFGOWILW-UHFFFAOYSA-N CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 OC1CC23CCCC2C2(COC2O)CC(C3)O1 O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 COC(C)=O;CO;COC(=O)C;O=C1CCO1 IMPPAT3_PHYID011037 CID_10643000 Veranisatin C veranisatins c CID_10643000 CHEBI:172602 ZINC000039139774 COC(=O)[C@]1(O)[C@@H]2OC(=O)[C@@H]([C@@]3(C2)[C@]([C@@]21COC2=O)(O)[C@H](O)C[C@H]3C)O COC=O)[C@]O)[C@@H]OC=O)[C@@H][C@@]C6)[C@][C@]8COC4=O)))))O)[C@H]O)C[C@H]5C))))))O InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7-,8-,9+,13+,14+,15-,16-/m1/s1 JTVRXANWSWLMEV-SGRUWRQSSA-N CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 OC1CC23CCCC2C2(COC2O)CC(C3)O1 O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 COC(C)=O;CO;COC(=O)C;O=C1CCO1 IMPPAT3_PHYID011038 CID_5321278 Quercetin 3-xyloside quercetin 3-xyloside|Quercetin 3-xyloside|Quercetin-3-xyloside CID_5321278 OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1 BDCDNTVZSILEOY-WNJKXWAASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID011039 CID_77462 2-Ethyl-4-methylphenol 2-ethyl-4-methylphenol CID_77462 ZINC000005688568 L4679W99NC SCHEMBL1023280 MolPort-006-115-750 CCc1cc(C)ccc1O CCcccC)ccc6O InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3 AVVVXUXMKWPKAJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID011040 CID_536595 4-hydroperoxy-8-methyl-3-methylidene-5-propan-2-yl-2,4,4a,5,8,8a-hexahydro-1H-naphthalene murolan-3,9(11)-diene-10-peroxy CID_536595 OOC1C(=C)CCC2C1C(C=CC2C)C(C)C OOCC=C)CCCC6CC=CC6C))))CC)C InChI=1S/C15H24O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h5,7,9-10,12-16H,4,6,8H2,1-3H3 DFHGJIJFSPSKJV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CC=CCC2C1 COO;C=C(C)C;CC=CC IMPPAT3_PHYID011041 CID_16729375 Illicinole illicinole CID_16729375 ZINC000014680204 C=CCc1cc2OCOc2cc1OCC=C(C)C C=CCcccOCOc5cc9OCC=CC)C InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3 ZVLUSCHAEWICMZ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;c1cOCO1;cOC;CC=C(C)C IMPPAT3_PHYID011042 CID_16091585 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene illiverin a CID_16091585 CHEMBL451017 C/C=C/c1ccc(c(c1)OC)OCC=C(C)C C/C=C/cccccc6)OC)))OCC=CC)C InChI=1S/C15H20O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5-9,11H,10H2,1-4H3/b6-5+ NHYBZTUZLKGJMD-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC;CC=C(C)C IMPPAT3_PHYID011043 CID_16729380 Tashironin tashironin CID_16729380 CHEMBL478799 O=C1CC23[C@H](C)CC[C@@]3(C3(C1(C)[C@@]([C@@H]2O)(OC3)OC(=O)c1ccccc1)C)O O=CCC[C@H]C)CC[C@@]5CC9C)[C@@][C@@H]9O))OC5))OC=O)cccccc6))))))))))C))O InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 BRRTVYWNYBLCAX-JHMPXYSCSA-N CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCCC1 OC1CC23CCCC2C2COC(OC(O)C4CCCCC4)(C3)C12 O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)c1ccccc1 CC(=O)C;cC(=O)O[C@](C)(C)OC;CO IMPPAT3_PHYID011044 CID_16729379 Tashironin A tashironin a CID_16729379 CC1=C(CCC1)C(=O)O[C@@]12OCC3(C2(C)C(=O)CC2([C@H]1O)[C@H](C)CC[C@]32O)C CC=CCCC5)))C=O)O[C@]OCCC5C)C=O)CC[C@H]9O))[C@H]C)CC[C@]95O)))))))))C InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 SGFRFWVBCRSHNZ-JHMPXYSCSA-N CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCC1 OC1CC23CCCC2C2COC(OC(O)C4CCCC4)(C3)C12 O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)C1=CCCC1 CO[C@@](OC(=O)C(=C(C)C)C)(C)C;CC(=O)C;CO IMPPAT3_PHYID011045 CID_21729342 Hosenkol A hosenkol a|hosenkol-a CID_21729342 OC[C@@H]([C@@H]1CC[C@]2(CO1)CC[C@@]1([C@@H]([C@H]2O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O)C)C OC[C@@H][C@@H]CC[C@]CO6))CC[C@@][C@@H][C@H]6O))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C))))))))C InChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1 JPGKBRDEEANKGY-SWMRXHLFSA-N C1CCC2(CC1)CCC1C(CCC3C4CCCCC4CCC13)C2 C1CCC2C(C1)CCC1C3CCC4(CCCOC4)CC3CCC21 C1CCC2C(C1)CCC1C3CCC4(CCCOC4)CC3CCC21 CO;COC IMPPAT3_PHYID011046 CID_102004530 Hosenkoside A hosenkoside a CID_102004530 ZINC000252489585 MolPort-039-052-397 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO))C)))))))))))))C)))))C))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1 JUKFJOYCFLIWIA-MDQYKXRHSA-N C1CCC(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCC5(CCCCC5)CC4CCC23)CC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID011047 CID_102004581 (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol hosenkoside b CID_102004581 ZINC000390835428 MolPort-039-338-324 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H82O20/c1-22(19-62-41-37(59)34(56)31(53)25(16-49)64-41)24-8-13-48(21-63-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,20-52)28(44)9-12-47(29,46)5)67-43-39(36(58)33(55)27(18-51)66-43)68-42-38(60)35(57)32(54)26(17-50)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1 GBXXXUUAOFPGRP-MDQYKXRHSA-N C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC24)C3)CC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID011048 CID_102004879 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol hosenkoside c CID_102004879 ZINC000255260782 MolPort-039-339-185 OC/C(=C\CC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C OC/C=C\CC[C@]CO))CC[C@@][C@@H][C@H]6O))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C))))))))/C InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-/m1/s1 QGMUCGXWCKWHRJ-PFRMLUNBSA-N C1CCC(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;C/C=C(\C)C;CO[C@@H](C)OC IMPPAT3_PHYID011049 CHEMSPIDER_10319199 Hosenkoside D Hosenkoside D OC[C@@H]([C@@H]1CC[C@]2(CO1)CC[C@@]1([C@@H]([C@H]2O)CCC2[C@@]1(C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C OC[C@@H][C@@H]CC[C@]CO6))CC[C@@][C@@H][C@H]6O))CCC[C@@]6C)CCC[C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C))))))))C InChI=1S/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(57-37-34(51)32(49)30(47)25(18-45)56-37)39(3,26(38)9-12-41(27,40)5)19-54-36-33(50)31(48)29(46)24(17-44)55-36/h21-37,43-52H,6-20H2,1-5H3/t21-,22+,23-,24+,25+,26?,27?,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 AKYWEEHCEBAGNO-UVFFIJTKSA-N C1CCC(CCC2C(CC3CCCCC3)CCC3C2CCC2C4CCC5(CCCCC5)CC4CCC23)CC1 C1CCC(OCC2C(OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 C1CCC(OCC2C(OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID011050 CHEMSPIDER_10319207 Hosenkoside E Hosenkoside E OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@@H](OC2)[C@@H](CO)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C[C@]6C)CO)))CC[C@@]C6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@@H]OC6))[C@@H]CO))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(39(3,19-46)26(38)9-12-41(27,40)5)56-37-34(32(50)30(48)25(18-45)55-37)57-36-33(51)31(49)29(47)24(17-44)54-36/h21-37,43-52H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-/m1/s1 QVZJCWCQCUEFLB-PIUNBEHOSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC6(CCCCC6)CC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1 CO;COC;CO[C@@H](C)OC IMPPAT3_PHYID011051 CID_10815442 Balsaminone B balsaminone-b CID_10815442 CHEMBL463739 ZINC000044387644 OC[C@H]1O[C@@H](Oc2c(OC)c3c4C(=O)c5ccccc5C(=O)c4oc3c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))ccC=O)cccccc6C=O)c%10oc%13cc%17cccc6))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H22O10/c1-34-26-17-16-18(29)11-6-2-3-7-12(11)19(30)25(16)36-23(17)13-8-4-5-9-14(13)24(26)37-27-22(33)21(32)20(31)15(10-28)35-27/h2-9,15,20-22,27-28,31-33H,10H2,1H3/t15-,20-,21+,22-,27+/m1/s1 NAVQPSCNRHEZLY-FPISNOLNSA-N CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3C(CC3CCCCC3)CC12 OC1C2CCCCC2C(O)C2C3CC(OC4CCCCO4)C4CCCCC4C3OC12 O=C1c2ccccc2C(=O)c2c1oc1c2cc(OC2CCCCO2)c2ccccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)c;coc IMPPAT3_PHYID011052 CID_16871 2-Methoxy-1,4-naphthoquinone 2-methoxy-1,4-naphthoquinone|2-methoxy-1,4-napthoquinone|2-methoxy-14-naphthoquinone CID_16871 CHEMBL106562 CHEBI:69522 ZINC000002566243 39020BUT1D SCHEMBL571061 MolPort-000-181-399 COC1=CC(=O)c2c(C1=O)cccc2 COC=CC=O)ccC6=O))cccc6 InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3 OBGBGHKYJAOXRR-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=CC(=O)ccC1=O IMPPAT3_PHYID011053 CID_9798203 Balsaminone A balsaminone-a CID_9798203 ZINC000013375526 COc1c(O)c2ccccc2c2c1c1C(=O)c3ccccc3C(=O)c1o2 COccO)cccccc6cc%10cC=O)cccccc6C=O)c%10o%13 InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3 JQFHQCMGGLBEJC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3CCC12 OC1C2CCCCC2C(O)C2C3CCC4CCCCC4C3OC12 O=C1c2ccccc2C(=O)c2c1oc1c2ccc2ccccc21 cOC;cO;cC(=O)c;coc IMPPAT3_PHYID011054 CID_5282838 beta-Parinaric acid parinaric acid CID_5282838 CHEBI:32410 ZINC000033820318 92I37360O0 SCHEMBL42083 CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O CC/C=C/C=C/C=C/C=C/CCCCCCCC=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+ IJTNSXPMYKJZPR-BYFNFPHLSA-N C/C=C/C=C/C=C/C=C/C;CC(=O)O IMPPAT3_PHYID011055 CHEMSPIDER_10430995 2-Hydroxy-1,4-naphthaquinone 2-hydroxy-1,4-naphthaquinone O=C1C=C(O)C(=O)c2c1cccc2 O=CC=CO)C=O)cc6cccc6 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H CSFWPUWCSPOLJW-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 O=C1C=C(O)C(=O)cc1 IMPPAT3_PHYID011056 CID_17756737 1,3-Dihydroxypropan-2-yl formate monoglyceride CID_17756737 O2Q80E9PLL SCHEMBL1109928 OCC(OC=O)CO OCCOC=O)))CO InChI=1S/C4H8O4/c5-1-4(2-6)8-3-7/h3-6H,1-2H2 LDVVTQMJQSCDMK-UHFFFAOYSA-N CO;COC=O IMPPAT3_PHYID011057 CID_125181875 Hosenkoside F hosenkoside f CID_125181875 ZINC000299817872 MolPort-046-683-469 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@@H](OC2)[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@@H]OC6))[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-/m1/s1 XSQFDXNJFMCRGJ-AEXYCVCISA-N C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC24)C3)CC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1 CO;CO[C@@H](C)OC;COC;CO[C@@H](OC)C IMPPAT3_PHYID011058 CID_102004930 Hosenkoside G hosenkoside g CID_102004930 ZINC000299817385 MolPort-039-339-119 OC/C(=C\CC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C OC/C=C\CC[C@]CO))CC[C@@][C@@H][C@H]6O))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C))))))))/C InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-/m1/s1 AJUACYVEKRAXEB-QXJSNOIISA-N C1CCC(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;C/C=C(\C)C;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID011059 CID_102004887 Hosenkoside K hosenkoside k CID_102004887 MolPort-039-339-201 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)35(61)28(18-57)76-48/h23-49,55-70H,6-22H2,1-5H3/t23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54+/m0/s1 JWINIHBXRZXFKL-SGBJXWCQSA-N C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C2CCC2C(CCC5CCCCC5)C(CC5CCCCC5CC5CCCCC5)CCC24)C3)CC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID011060 CID_10396409 Hosenkoside M hosenkoside m CID_10396409 MolPort-039-338-331 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C53H90O24/c1-23(19-69-45-41(66)37(62)34(59)27(16-54)73-45)26-8-13-53(22-71-26)15-14-51(4)24(44(53)68)6-7-31-49(2)11-10-32(76-48-43(39(64)36(61)29(18-56)75-48)77-46-40(65)33(58)25(57)20-70-46)50(3,30(49)9-12-52(31,51)5)21-72-47-42(67)38(63)35(60)28(17-55)74-47/h23-48,54-68H,6-22H2,1-5H3/t23-,24+,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,53+/m0/s1 NACOJBQGIGOFFX-FOFPIWDISA-N C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C2CCC2C(CCC5CCCCC5)C(CC5CCCCC5CC5CCCCC5)CCC24)C3)CC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1 CO;CO[C@@H](C)OC;COC;CO[C@@H](OC)C IMPPAT3_PHYID011061 CID_189045 Cylindrin cylindrin CID_189045 CHEBI:81166 ZINC000006036021 SCHEMBL3679265 CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@H]1C(C)C)C)C)C CO[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@H]5CC)C))))))C)))))C)))))))))C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1 MRNPHCMRIQYRFU-UWAWSDATSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 COC;CC=C(C)C IMPPAT3_PHYID011062 CID_190914 Cylindrene cylindrene|cylindrene|Cylindrene CID_190914 CHEMBL470669 CC(=O)c1cc(C(C)C)c2c(c1)C(C)(O)CC2 CC=O)cccCC)C))ccc6)CC)O)CC5 InChI=1S/C15H20O2/c1-9(2)13-7-11(10(3)16)8-14-12(13)5-6-15(14,4)17/h7-9,17H,5-6H2,1-4H3 QMVDVUGKEIJAKJ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 c1ccc2c(c1)CCC2 cC(C)=O;CO IMPPAT3_PHYID011063 CID_10425993 cylindol A cylindol a|Cylindol A CID_10425993 CHEMBL471083 CHEBI:65709 ZINC000014635103 COC(=O)c1ccc(c(c1)Oc1cc(ccc1O)C(=O)OC)O COC=O)cccccc6)Occcccc6O))))C=O)OC))))))))O InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3 OEYSNLOOZVNLRA-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cC(=O)OC;cOc;cO IMPPAT3_PHYID011064 CID_157798 Cylindol B cylindol b|Cylindol B CID_157798 COC(=O)c1cc(ccc1O)Oc1ccc(c(c1)C(=O)OC)O COC=O)cccccc6O))))Occcccc6)C=O)OC))))O InChI=1S/C16H14O7/c1-21-15(19)11-7-9(3-5-13(11)17)23-10-4-6-14(18)12(8-10)16(20)22-2/h3-8,17-18H,1-2H3 VSXYXFKPDHKDNT-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cC(=O)OC;cO;cOc IMPPAT3_PHYID011065 CID_101915994 Graminone A graminone a CID_101915994 COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)cc(c1)OC COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC InChI=1S/C20H20O7/c1-24-14-5-10(3-12(21)7-14)18-16-9-26-19(17(16)20(23)27-18)11-4-13(22)8-15(6-11)25-2/h3-8,16-19,21-22H,9H2,1-2H3/t16-,17-,18+,19+/m1/s1 SVGACAMOKZGTTJ-YRXWBPOGSA-N CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 cOC;cO;COC;COC(=O)C IMPPAT3_PHYID011066 CID_441964 2-(2-Phenylethyl)chromone 2-2-phenylethylchromone CID_441964 CHEMBL481060 CHEBI:5092 ZINC000000897928 SCHEMBL5826185 MolPort-047-581-969 O=c1cc(CCc2ccccc2)oc2c1cccc2 O=cccCCcccccc6))))))))occ6cccc6 InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2 VNZNWFQJBFLELF-UHFFFAOYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2ccccc12 c=O;coc IMPPAT3_PHYID011067 CID_10999422 Dehydroanhydrolycorine 4,5-dehydroanhydrolycorine CID_10999422 ZINC000012153560 C1Oc2c(O1)cc1c(-c3cccc4c3n(C1)cc4)c2 COccO5)ccc-cccccc6nC%10)cc5)))))))))c6 InChI=1S/C16H11NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-7H,8-9H2 DXWYHCCVRJSZEP-UHFFFAOYSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)ccn3Cc1cc3c(cc1-2)OCO3 c1cOCO1;cn(c)C IMPPAT3_PHYID011068 CID_6293081 2',4-Dihydroxy-4',6'-dimethoxychalcone 4,6-di-me ether-2,4,4,6-tetrahydroxychalcone CID_6293081 CHEMBL251958 CHEBI:157718 ZINC000004100761 SCHEMBL144230 MolPort-003-803-647 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O COcccO)ccc6)OC)))C=O)/C=C/cccccc6))O InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+ UXUFMIJZNYXWDX-VMPITWQZSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID011069 CID_11536299 5-Hydroxy-2-(2-phenylethyl)chromen-4-one 5-hydroxy-2-2-phenylethylchromone CID_11536299 CHEMBL479683 SCHEMBL16972760 Oc1cccc2c1c(=O)cc(o2)CCc1ccccc1 Occcccc6c=O)cco6)CCcccccc6 InChI=1S/C17H14O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2 OLLHYYCQHNBTQC-UHFFFAOYSA-N CC1CC(CCC2CCCCC2)CC2CCCCC12 OC1CC(CCC2CCCCC2)OC2CCCCC12 O=c1cc(CCc2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID011070 CID_10903632 Imperanene imperanene CID_10903632 CHEMBL476080 ZINC000014516504 OC[C@@H](Cc1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O OC[C@@H]Ccccccc6)OC)))O))))))/C=C/cccccc6)OC)))O InChI=1S/C19H22O5/c1-23-18-10-13(5-7-16(18)21)3-4-15(12-20)9-14-6-8-17(22)19(11-14)24-2/h3-8,10-11,15,20-22H,9,12H2,1-2H3/b4-3+/t15-/m1/s1 RCQPYMXHGRTMOZ-NHZBNJEXSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 C(=Cc1ccccc1)CCc1ccccc1 CO;cOC;cO;c/C=C/C IMPPAT3_PHYID011071 CID_3082639 2-(Ethoxymethyl)-3,5-dihydroxypyran-4-one argutone CID_3082639 CCOCc1occ(c(=O)c1O)O CCOCcoccc=O)c6O)))O InChI=1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3 TWAONCHXNZRCCW-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 COC;coc;c=O;cO IMPPAT3_PHYID011072 CID_11944602 Picroside II amphicoside|picroside ii|picroside iis|6-vanilloylcatalpol|6-vanilloylcatalpol (picroside II)|6-vanilloylcatalpol (picroside II)|Picroside II|picroside 2|picrosides ii CID_11944602 CHEMBL510404 ZINC000008382348 XX0PFP9RVI MolPort-001-741-473 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 AKNILCMFRRDTEY-NUGKWEEESA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC;cOC;cO IMPPAT3_PHYID011073 CID_155882 Plantarenaloside plantarenaloside|Plantarenaloside|plantarenaloside (iridoid glucoside) CID_155882 CHEMBL3622814 ZINC000006031158 4N6D873D7C MolPort-027-806-952 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)CC3)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@H]C)CC5))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 QCCRICPXIMDIGF-FHZCTKOVSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C=O)=CO1)C IMPPAT3_PHYID011074 CID_155942 8-Epiiridotrial glucoside boschnaloside CID_155942 CHEMBL3622813 CHEBI:2320 ZINC000004102146 SCHEMBL9058000 O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC=CO[C@H][C@H][C@@H]6CC[C@H]5C))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 MRIFZKMKTDPBHR-XLOWEYQUSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO[C@@H](O[C@H]1CCC(C=O)=CO1)C;CO IMPPAT3_PHYID011075 CID_108010 Indospicine indospicine CID_108010 CHEBI:6253 X29Q4D9671 SCHEMBL1512880 NC(=N)CCCC[C@@H](C(=O)O)N NC=N)CCCC[C@@H]C=O)O))N InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1 SILQDLDAWPQMEL-YFKPBYRVSA-N CC(=N)N;CC(=O)O;CN IMPPAT3_PHYID011076 CID_100274 Karakin karakin|Karakin|karakin (1,2,6-tri-o-(3-nitropropanoyl)-beta-d-glucose) CID_100274 CHEBI:6112 ZINC000008221162 I84581BGZY O=C(OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)OC(=O)CC[N+](=O)[O-])CC[N+](=O)[O-] O=COC[C@H]O[C@@H]OC=O)CC[N+]=O)[O-]))))))[C@@H][C@H][C@@H]6O))O))OC=O)CC[N+]=O)[O-]))))))))))))CC[N+]=O)[O-] InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1 CNURKUNYCXCBEK-WMNSZERYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(C)=O;CC(=O)O[C@@H](C)OC;C[N+](=O)[O-];CO;CC(=O)OC IMPPAT3_PHYID011077 CID_101324818 Louisfieserone louisfieserone|Louisfieserone CID_101324818 ZINC000085997952 O=C1C[C@H](OC2=C1[C@]1(O)[C@@H]3C([C@@]2(C)C(=O)[C@@]1(C)OC3)(C)C)c1ccccc1 O=CC[C@H]OC=C6[C@]O)[C@@H]C[C@@]6C)C=O)[C@@]6C)OC7)))))C)C)))))))cccccc6 InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15-,20+,21+,22+/m0/s1 NZANVYUIDHOMEY-VTKNXMALSA-N CC1CC(C2CCCCC2)CC2C3CC4CCC(C3C)C4C12 OC1CC(C2CCCCC2)OC2C3CC4COC(C3O)C4C12 O=C1CC(c2ccccc2)OC2=C1C1C3COC1C(=O)C2C3 CC1=C(C)C(=O)CCO1;CO;CC(=O)C;COC IMPPAT3_PHYID011078 CID_44257819 Apigenin 7,4'-diglucoside apigenin 7,4'-diglucoside CID_44257819 SCHEMBL3371786 OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@@H]CO))[C@H]CC6O))O))O))))))))))))))))))CC[C@@H]6O))O))O InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-3-1-10(2-4-11)15-7-14(31)19-13(30)5-12(6-16(19)40-15)39-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/t17?,18-,20+,21+,22?,23?,24?,25?,26+,27+/m0/s1 LBSOMIGNTZVUQN-UVIFBZHRSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID011079 CID_3083803 Dehydrodeguelin dehydrodeguelin|Dehydrodeguelin CID_3083803 CHEMBL465673 ZINC000013434200 SCHEMBL16694597 MolPort-039-141-929 COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1C=CC(O2)(C)C COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6C=CCO6)C)C InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3 NGQVFILFHVPLFE-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC=C4)COc1ccccc1-2 cOC;coc;c=O;cC=CC IMPPAT3_PHYID011080 CID_44257420 Rotenol rotenol CID_44257420 SCHEMBL1934355 COc1cc2c(cc1OC)OCCC2C(=O)c1ccc2c(c1O)C[C@@H](O2)C(=C)C COcccccc6OC))))OCCC6C=O)cccccc6O))C[C@@H]O5)C=C)C InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13?,18-/m1/s1 PNGWMVLNWUQYJN-PQJIZZRHSA-N CC(C1CCC2CCCC2C1)C1CCCC2CCCCC21 OC(C1CCC2OCCC2C1)C1CCOC2CCCCC21 O=C(c1ccc2c(c1)CCO2)C1CCOc2ccccc21 cOC;cC(C)=O;cO;C=C(C)C IMPPAT3_PHYID011081 CID_182678 [(12S,15R,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate semigalbrin|semiglabrin|(-)-semiglabrin CID_182678 ZINC000005166463 CC(=O)O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 CC=O)O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1 XTIQPKJOGKMOSY-FCEUIQTBSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 CC(=O)OC;cO[C@H](C)OC;coc;c=O IMPPAT3_PHYID011082 CID_50591 1H-Indol-3-ol 1h-indol-3-ol|indoxyl CID_50591 CHEBI:17840 ZINC000100021178 SCHEMBL155191 MolPort-000-140-005 Oc1c[nH]c2c1cccc2 Occ[nH]cc5cccc6 InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cO;c[nH]c IMPPAT3_PHYID011083 CID_10408186 Pseudosemiglabrin pseudo semiglabrin|(-)-pseudosemiglabrin CID_10408186 CHEMBL517326 ZINC000014695520 CC(=O)O[C@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 CC=O)O[C@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m1/s1 XTIQPKJOGKMOSY-HJNYFJLDSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 CC(=O)OC;cO[C@H](C)OC;coc;c=O IMPPAT3_PHYID011084 CID_25073757 5,7,2',5'-Tetrahydroxyflavanone Flavanone,5,7,2' 5'-tetrahydroxy CID_25073757 Oc1ccc(c(c1)C1CC(=O)c2c(O1)cc(cc2O)O)O Occcccc6)CCC=O)ccO6)cccc6O)))O)))))))))O InChI=1S/C15H12O6/c16-7-1-2-10(18)9(3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2 XVXXIRQXOYAJAF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID011085 CID_12300116 14 hydroxy-(z)-caryophyllene 14 hydroxy-(z)-caryophyllene|14-hydroxy-(z)-caryophyllene|14-hydroxy-z-caryophyllene|14-Hydroxy-cis-caryophyllene CID_12300116 OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C OC/C=C/CCC=C)[C@@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+/t13-,14-/m1/s1 MGIQTXDHQJGPEZ-BARLUBHISA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID011086 CID_91747166 Hydroxygermacrene hydroxygermacrene CID_91747166 OCC([C@H]1C/C=C(\C)/CC/C=C(/CC1)\C)C OCC[C@H]C/C=C\C)/CC/C=C/CC%10))\C)))))))))C InChI=1S/C15H26O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,14-16H,4,6-7,9-11H2,1-3H3/b12-5+,13-8+/t14?,15-/m1/s1 RGQPCXBXPJFJIT-SJOYNVSQSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 CO;C/C=C(\C)C IMPPAT3_PHYID011087 CID_44423080 incaspitolide A incaspitolide a CID_44423080 CHEMBL227387 ZINC000028642811 O=C(C(C)C)O[C@H]1C(=O)[C@H](C)CCC[C@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C(C)C)(C)O O=CCC)C))O[C@H]C=O)[C@H]C)CCC[C@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))OC=O)CC)C)))))C)O InChI=1S/C23H34O8/c1-11(2)20(25)29-17-15-14(6)22(27)30-18(15)19(31-21(26)12(3)4)23(7,28)10-8-9-13(5)16(17)24/h11-13,15,17-19,28H,6,8-10H2,1-5,7H3/t13-,15-,17-,18+,19-,23+/m1/s1 IDYIWKGLGJZZOR-JLTTZLCZSA-N CC1CCCCCCC2CC(C)C(C)C2C1 CC1C(O)OC2CCCCCCC(O)CC21 C=C1C(=O)OC2CCCCCCC(=O)CC12 CC(=O)OC;CC(=O)C;C=C1CCOC1=O;CO IMPPAT3_PHYID011088 CID_102086274 Incaspitolide B incaspitolide b CID_102086274 CCC(C(=O)O[C@H]1C(=O)[C@H](C)CCC[C@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)C CCCC=O)O[C@H]C=O)[C@H]C)CCC[C@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))OC=O)CC)C)))))C)O))))))))))C InChI=1S/C24H36O8/c1-8-13(4)22(27)30-18-16-15(6)23(28)31-19(16)20(32-21(26)12(2)3)24(7,29)11-9-10-14(5)17(18)25/h12-14,16,18-20,29H,6,8-11H2,1-5,7H3/t13?,14-,16-,18-,19+,20-,24+/m1/s1 UGJZEZDIJQDEKW-OIIIOHBWSA-N CC1CCCCCCC2CC(C)C(C)C2C1 CC1C(O)OC2CCCCCCC(O)CC21 C=C1C(=O)OC2CCCCCCC(=O)CC12 CC(=O)OC;CC(=O)C;C=C1CCOC1=O;CO IMPPAT3_PHYID011089 CID_44423088 incaspitolide D incaspitolide d CID_44423088 CHEMBL227462 ZINC000028642971 O=C(C(C)C)O[C@@H]1[C@H](C)CCC(=O)[C@]([C@@H]([C@@H]2[C@@H]([C@H]1O)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O O=CCC)C))O[C@@H][C@H]C)CCC=O)[C@][C@@H][C@@H][C@@H][C@H]%10O))C=C)C=O)O5)))))OC=O)CC)C)))))C)O InChI=1S/C23H34O9/c1-10(2)20(26)30-17-12(5)8-9-14(24)23(7,29)19(32-21(27)11(3)4)18-15(16(17)25)13(6)22(28)31-18/h10-12,15-19,25,29H,6,8-9H2,1-5,7H3/t12-,15-,16-,17-,18+,19-,23+/m1/s1 LEFVAHAOTFBSKA-DQWWWAKVSA-N CC1CCCCCC2C(CC1)CC(C)C2C CC1C(O)OC2CCC(O)CCCCCC21 C=C1C(=O)OC2CCC(=O)CCCCCC12 CC(=O)OC;CC(=O)C;CO;C=C1CCOC1=O IMPPAT3_PHYID011090 CID_10867444 Silfiperfol-6-ene Silphiperfol-6-ene CID_10867444 ZINC000146133093 C[C@@H]1CC[C@@]23[C@H]1CC[C@@]3(C)CC(=C2C)C C[C@@H]CC[C@][C@H]5CC[C@@]5C)CC=C8C))C InChI=1S/C15H24/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h10,13H,5-9H2,1-4H3/t10-,13+,14+,15+/m1/s1 VIXZYZFZHINXMQ-KJEVXHAQSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1=CC23CCCC2CCC3C1 CC(C)=C(C)C IMPPAT3_PHYID011091 CID_91747322 Silphiperfolan-7beta-ol silphiperfolan-7-β-ol CID_91747322 C[C@H]1CCC23C1CC[C@]2(C)C[C@H]([C@@]3(C)O)C C[C@H]CCCC5CC[C@]5C)C[C@H][C@@]8C)O))C InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12?,13+,14+,15?/m0/s1 PEXFPFKCJPWRDJ-ILBOPJSBSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 CO IMPPAT3_PHYID011092 CID_91746522 Silphiperfolan-6beta-ol silphiperfolan-6-β-ol CID_91746522 C[C@@H]1CC[C@@]23C1CC[C@@]3(C)C[C@]([C@H]2C)(C)O C[C@@H]CC[C@]C5CC[C@@]5C)C[C@][C@H]8C))C)O InChI=1S/C15H26O/c1-10-5-8-15-11(2)14(4,16)9-13(15,3)7-6-12(10)15/h10-12,16H,5-9H2,1-4H3/t10-,11-,12?,13+,14+,15+/m1/s1 SNSNYEAITDGGIF-JNFIVRNDSA-N C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 C1CC2CCC3CCCC23C1 CO IMPPAT3_PHYID011093 CID_155224 5-Methyl-2-(isopropyl)phenyl isovalerate thymyl isovalerate CID_155224 SCHEMBL19919418 CC(CC(=O)Oc1cc(C)ccc1C(C)C)C CCCC=O)OcccC)ccc6CC)C)))))))))))C InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 NZIACPHCVAFJBR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID011094 CID_21603602 Ineupatolide ineupatolide CID_21603602 ZINC000095911291 CC[C@H](C(=O)O[C@H]1[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)/C(=C\C)/C)[C@@]2(O[C@H](C[C@@]1(C)O)C[C@@H]2C)O)C CC[C@H]C=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H]OC=O)/C=C\C))/C))))[C@@]O[C@H]C[C@@]%12C)O)))C[C@@H]5C)))))O)))))))))))C InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17-,18-,19+,20+,24-,25-/m1/s1 LYSXXZROYWKWEQ-ZQZQXELWSA-N CC1CC2CCCC3CCC(C3)CC2C1C CC1C(O)OC2CCCC3CCC(CC21)O3 C=C1C(=O)OC2CCCC3CCC(CC12)O3 CO[C@@](O)(C)C;COC(C)=O;C=C1CCOC1=O;C/C=C(/C)C(=O)OC;CO IMPPAT3_PHYID011095 CID_101688205 Ineupatorolide A ineupatorolide a CID_101688205 CC[C@H](C(=O)O[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2CC(=O)[C@@H](CCC[C@]1(C)O)C)C CC[C@H]C=O)O[C@@H][C@H]OC=O)C=C)[C@@H]5CC=O)[C@@H]CCC[C@]%13C)O)))))C))))))))))))C InChI=1S/C20H30O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h11-12,14,16-17,24H,4,6-10H2,1-3,5H3/t11-,12-,14+,16+,17-,20+/m1/s1 OVXUCZUDXTYPCU-DUGSKPGWSA-N CC1CCCCCCC2CC(C)C(C)C2C1 CC1C(O)OC2CCCCCCC(O)CC21 C=C1C(=O)OC2CCCCCCC(=O)CC12 COC(C)=O;C=C1CCOC1=O;CC(=O)C;CO IMPPAT3_PHYID011096 CID_10832599 Ineupatorolide B ineupatorolide b CID_10832599 C/C=C(/C(=O)O[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2CC(=O)[C@@H](CCC[C@]1(C)O)C)\C C/C=C/C=O)O[C@@H][C@H]OC=O)C=C)[C@@H]5CC=O)[C@@H]CCC[C@]%13C)O)))))C))))))))))))\C InChI=1S/C20H28O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h6,12,14,16-17,24H,4,7-10H2,1-3,5H3/b11-6+/t12-,14+,16+,17-,20+/m1/s1 FPXHAHZGQPOGBX-KLOJIELXSA-N CC1CCCCCCC2CC(C)C(C)C2C1 CC1C(O)OC2CCCCCCC(O)CC21 C=C1C(=O)OC2CCCCCCC(=O)CC12 C/C=C(\C)C(=O)OC;C=C1CCOC1=O;CC(=O)C;CO IMPPAT3_PHYID011097 CID_5282248 Cunaniol ichthyothereol CID_5282248 CHEBI:34657 SCHEMBL8685685 CC#CC#CC#C/C=C/C1OCCCC1O CC#CC#CC#C/C=C/COCCCC6O InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+ WFJPISZWZQHNLX-DHZHZOJOSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC#CC#CC#C/C=C/C;COC;CO IMPPAT3_PHYID011098 CID_14861189 Grantioidinin grantioidinin|Grantioidinin CID_14861189 COc1ccc(c(c1)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC)OC COcccccc6)coccOC))cOC))ccc6c=O)c%10OC)))))O))OC)))))))))OC InChI=1S/C21H22O9/c1-24-10-7-8-12(25-2)11(9-10)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3 YLDLSFKRVJHNKM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011099 CID_14861188 Grantionin grantionin|Grantionin CID_14861188 ZINC000014757281 COc1cc(OC)cc(c1)c1cc(=O)c2c(o1)cc(c(c2)OC)O COcccOC))ccc6)ccc=O)cco6)cccc6)OC)))O InChI=1S/C18H16O6/c1-21-11-4-10(5-12(6-11)22-2)16-8-14(19)13-7-18(23-3)15(20)9-17(13)24-16/h4-9,20H,1-3H3 XEVXJBGZWXMMBZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID011100 CID_13829222 1-Pentatriacontene pentatriacontene CID_13829222 J4OTB56YZN SCHEMBL1548257 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-35H2,2H3 NOCIDIARFGFRSA-UHFFFAOYSA-N C=CC IMPPAT3_PHYID011101 CID_73356469 2-Oxoalantolactone 2-oxoalantolactone|2-oxo-alantolactone CID_73356469 CHEMBL2380793 ZINC000096269582 O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C O=CC[C@H]C)C=C[C@H][C@@H]C[C@]6C%10)C)))OC=O)C5=C InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1 DSTJGYCTYZXZNH-DGFVYPATSA-N CC1CCC2CC3C(CC(C)C3C)CC2C1 CC1C(O)OC2CC3CC(O)CCC3CC21 C=C1C(=O)OC2CC3CC(=O)CCC3=CC12 CC(=O)C;CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011102 CID_6451323 Dihydroisoalantolactone dihydroisoalantolactone|11,13-dihydroisoalantolactone CID_6451323 CHEMBL486423 ZINC000005881436 C=C1CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C C=CCCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)[C@H]5C))))))))C InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1 YYJRTJYCOMIDIC-GGAZOKNXSA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2CC3OC(=O)CC3CC12 C=C(C)C;COC(=O)C IMPPAT3_PHYID011103 CID_131751852 8-Epiisoivangustin Epiisoivangustin,8- CID_131751852 CC1=CCC(C2(C1CC1C(C2)OC(=O)C1=C)C)O CC=CCCCC6CCCC6)OC=O)C5=C))))))))C))O InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3 SGRJYGRCAPBLSW-UHFFFAOYSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCC=CC3CC12 CC=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID011104 CID_101316926 4alpha-H-Confertin 4alpha-h-confertin CID_101316926 ZINC000238757567 C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)[C@H](O)CC[C@H]1[C@H](C2)C C=CC=O)O[C@H][C@@H]5C[C@]C)[C@H]O)CC[C@H]5[C@H]C%10)C InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10+,11-,12+,13+,15-/m0/s1 BOPADYWRUULRBD-VFZWUETDSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C=C1CCOC1=O;CO IMPPAT3_PHYID011105 CID_125733 2alpha-Hydroxyalantolactone 2-alpha-hydroxyalantolactone|2 alpha-hydroxyalantolactone|2α-hydroxyalantolactone CID_125733 CHEMBL486020 ZINC000006037959 MolPort-001-742-429 O[C@H]1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C O[C@H]C[C@H]C)C=C[C@H][C@@H]C[C@]6C%10)C)))OC=O)C5=C InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3/t8-,10-,11+,13+,15+/m0/s1 FZSKLHDEGWSLTB-ATYMOLOSSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCCC3=CC12 CO;CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011106 CID_53320574 4-Epiisoinuviscolide Epiisoinuviscolide, 4-|4-epiisoinuviscolide CID_53320574 CHEMBL1644107 CHEBI:69347 ZINC000066100070 MolPort-039-338-370 CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O CC=C[C@@H]OC=O)C=C)[C@H]5C[C@@H][C@H]%10CC[C@]5C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 APMKESKZWHNIDJ-PFFFPCNUSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2C=CC3CCCC3CC12 CC(=CC)C;C=C1CCOC1=O;CO IMPPAT3_PHYID011107 CID_71573444 1beta-Hydroxyalantolactone 1beta-hydroxyalantolactone CID_71573444 CHEMBL4082171 ZINC000095911954 MolPort-039-338-615 O=C1O[C@H]2[C@@H](C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C O=CO[C@H][C@@H]C5=C))C=C[C@]C6)C)[C@H]O)CC[C@@H]6C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1 FRNIMDDQCZHAFA-SCFTVSGOSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCCC3=CC12 C=C1CCOC1=O;CC=C(C)C;CO IMPPAT3_PHYID011108 CID_474521 5Alpha-Epoxyalantolactone 5alpha-epoxyalantolactone CID_474521 CHEMBL2332657 CHEBI:65856 ZINC000004073386 O=C1O[C@H]2[C@@H](C1=C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C O=CO[C@H][C@@H]C5=C))[C@@H]O[C@]3[C@]C7)C)CCC[C@@H]6C InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1 YIQKVCDNUFDAHB-HKKVUVRFSA-N CC1CC2CC3CCCCC34CC4C2C1C CC1C(O)OC2CC3CCCCC34OC4C21 C=C1C(=O)OC2CC3CCCCC34OC4C12 C=C1CCOC1=O;C[C@@H]1O[C@@]1(C)C IMPPAT3_PHYID011109 CID_474518 Alloalantolactone alloalantolactone CID_474518 CHEMBL2332655 CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=C CC=CC[C@H][C@@H]C[C@]6CCC%10)))C)))OC=O)C5=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3/t11-,13-,15-/m1/s1 OTDVFDVEFZSECW-UXIGCNINSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCC=C3CC12 CC(=C(C)C)C;C=C1CCOC1=O IMPPAT3_PHYID011110 CID_90470395 Dihydroinunolide dihydroinunolide CID_90470395 C/C/1=C/CC/C(=C\C[C@H]2[C@@H](C1)OC(=O)[C@H]2C)/C C/C=C/CC/C=C\C[C@H][C@@H]C\%10)OC=O)[C@H]5C))))))))/C InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13+,14+/m0/s1 QJRFOUJEGHRZIU-SEUKEUAPSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CC=CCCC=CCC2O1 C/C=C(/C)C;COC(=O)C IMPPAT3_PHYID011111 CID_101289712 (3aR,5Z,9Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one germaacranolide-inunolide|inunolide CID_101289712 C/C/1=C/CC/C(=C\C[C@H]2[C@@H](C1)OC(=O)C2=C)/C C/C=C/CC/C=C\C[C@H][C@@H]C\%10)OC=O)C5=C))))))))/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7-,11-6-/t13-,14-/m1/s1 BBMLTTOFEBDQIR-REJQPIDNSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2CC=CCCC=CCC12 C/C=C(/C)C;C=C1CCOC1=O IMPPAT3_PHYID011112 CAS_116965-35-6 Isoinunal isoinunal O=CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=C O=CC=CC[C@H][C@@H]C[C@]6CCC%10)))C)))OC=O)C5=C InChI=1S/C15H18O3/c1-9-11-6-12-10(8-16)4-3-5-15(12,2)7-13(11)18-14(9)17/h8,11,13H,1,3-7H2,2H3/t11-,13-,15-/m1/s1 VYLLFUOJMGLWSN-UXIGCNINSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCC=C3CC12 CC(=C(C=O)C)C;C=C1CCOC1=O IMPPAT3_PHYID011113 CAS_66397-38-4 Neoalantolactone neoalantolactone C[C@H]1CCC[C@]2(C1=CC1=C(C)C(=O)O[C@@H]1C2)C C[C@H]CCC[C@]C6=CC=CC)C=O)O[C@@H]5C9))))))))C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,13H,4-6,8H2,1-3H3/t9-,13+,15+/m0/s1 CGVHAHMLYINLQL-JBCWJZNQSA-N CC1CC2CC3CCCCC3CC2C1 OC1CC2CC3CCCCC3CC2O1 O=C1C=C2C=C3CCCCC3CC2O1 CC1=C(C=C(C)C)COC1=O IMPPAT3_PHYID011114 CAS_2721-43-9 Pyrazoline pyrazoline C1CN=NC1 CCN=NC5 InChI=1S/C3H6N2/c1-2-4-5-3-1/h1-3H2 DNXIASIHZYFFRO-UHFFFAOYSA-N C1CCCC1 C1CNNC1 C1CN=NC1 CN=NC IMPPAT3_PHYID011115 CAS_58526-58-2 Tetrahydroalantolactone tetrahydroalantolactone C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@@H](C)CCC[C@@]1(C2)C C[C@@H]C=O)O[C@H][C@@H]5C[C@H][C@@H]C)CCC[C@@]6C%10)C InChI=1S/C15H24O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h9-13H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15+/m0/s1 YFENNIONFLKMQN-GGZSWOCBSA-N CC1CC2CC3CCCCC3CC2C1 OC1CC2CC3CCCCC3CC2O1 O=C1CC2CC3CCCCC3CC2O1 COC(=O)C IMPPAT3_PHYID011116 CID_439800 alpha-Pinene-oxide alpha-pinene oxide|alpha pinene oxide|alpha-pinene epoxide|alpha-pinene oxide|apinene oxide|α- pinene oxide|alpha-Pinene oxide CID_439800,CID_91508 MolPort-002-507-162 CC1(C)[C@@H]2CC3C([C@H]1C2)(C)O3 CCC)[C@@H]CCC[C@H]6C6))C)O3 InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m0/s1 NQFUSWIGRKFAHK-KEMUHUQJSA-N C1C2CC1C1CC1C2 C1C2CC1C1OC1C2 C1C2CC1C1OC1C2 CC1OC1(C)C IMPPAT3_PHYID011117 CID_5352709 (Z,Z)-Heptadeca-1,8,11-triene dihydroaplotaxene CID_5352709 CCCCC/C=C\C/C=C\CCCCCC=C CCCCC/C=C\C/C=C\CCCCCC=C InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3/b14-12-,17-15- XFZBIINLEPBMDY-NERFDCTISA-N C/C=C\C;C=CC IMPPAT3_PHYID011118 CID_182421 Isoalloalantolactone isoalloalantolactone|isoalloatantolactone CID_182421 CC1=CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C)C CC=CCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)C5=C))))))))C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15-/m1/s1 PQRAHHQIYITFCT-QVHKTLOISA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCC=CC3CC12 CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011119 CID_102032677 8-epi-Ivangustin 8-epi-ivangustin CID_102032677 CC1=C2CC3C(C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C CC=CCCCC[C@]6[C@@H]CC%10))O))C)))OC=O)C5=C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3/t10?,12?,13-,15-/m1/s1 BGEGQRAHHFWWJT-PWFNVNMYSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3CCCC=C3CC12 CC(=C(C)C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID011120 CID_442084 Royleanone royleanone|Royleanone CID_442084 O=C1C(=O)C(=C(C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O)C(C)C O=CC=O)C=CC=C6[C@@]C)CCCC[C@@H]6CC%10)))C)C))))))))O))CC)C InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1 XBJOAZYNSZDFSF-RBZFPXEDSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CC1=C(C)C(=O)C(=O)C(C)=C1O IMPPAT3_PHYID011121 CID_15386508 Inuroyleanol inuroyleanol CID_15386508 CHEMBL1813347 ZINC000014774480 COc1c(O)c2c(c(c1C(C)C)O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C COccO)cccc6CC)C)))O))C=O)C[C@@H][C@]6C)CCCC6C)C InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 ACKWWYIXLTYJCG-ZSEKCTLFSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID011122 CID_2751794 6,7-Dehydroroyleanone 6,7-dehydroroyleanone CID_2751794 O=C1C(=O)C(=C(C2=C1[C@@]1(C)CCCC([C@@H]1C=C2)(C)C)O)C(C)C O=CC=O)C=CC=C6[C@@]C)CCCC[C@@H]6C=C%10)))C)C))))))))O))CC)C InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21H,6,9-10H2,1-5H3/t13-,20-/m0/s1 DLSQHYBGHVPMAE-RBZFPXEDSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1C=C2 CC1=C(O)C2=C(CCC=C2)C(=O)C1=O IMPPAT3_PHYID011123 CID_494501 12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate 7α-acetoxyroyleanone CID_494501 CC(=O)OC1CC2C(C)(C)CCCC2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C CC=O)OCCCCC)C)CCCC6C=C%10C=CCC)C))C=O)C6=O))))O))))C InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3 MNEJUZVNGNCLJU-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 COC(C)=O;CC1=C(C)C(O)=C(C)C(=O)C1=O IMPPAT3_PHYID011124 CID_6442877 Dimethoxyipomine dimethoxyipomine CID_6442877 COc1cc(/C=C/C(=O)OCC2OC(Oc3ccc(cc3)C3=C(C)CC4N(C3)CCC4)C(C(C2O)O)O)cc(c1O)OC COccc/C=C/C=O)OCCOCOcccccc6))C=CC)CCNC6)CCC5)))))))))))))CCC6O))O))O))))))))))ccc6O))OC InChI=1S/C32H39NO10/c1-18-13-21-5-4-12-33(21)16-23(18)20-7-9-22(10-8-20)42-32-31(38)30(37)29(36)26(43-32)17-41-27(34)11-6-19-14-24(39-2)28(35)25(15-19)40-3/h6-11,14-15,21,26,29-32,35-38H,4-5,12-13,16-17H2,1-3H3/b11-6+ ORINCJLXWYDTJY-IZZDOVSWSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 cOC;CO;c/C=C/C(=O)OC;cO;cOC(C)OC;cC(=C(C)C)C;CN(C)C IMPPAT3_PHYID011125 CID_161520 4-(7-Methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol ipalbidine CID_161520 SCHEMBL3133193 Oc1ccc(cc1)C1=C(C)CC2N(C1)CCC2 Occcccc6))C=CC)CCNC6)CCC5 InChI=1S/C15H19NO/c1-11-9-13-3-2-8-16(13)10-15(11)12-4-6-14(17)7-5-12/h4-7,13,17H,2-3,8-10H2,1H3 CVQQRWWNQONTMX-UHFFFAOYSA-N C1CCC(C2CCC3CCCC3C2)CC1 C1CCC(C2CCC3CCCN3C2)CC1 C1=C(c2ccccc2)CN2CCCC2C1 cO;cC(=C(C)C)C;CN(C)C IMPPAT3_PHYID011126 CID_101306747 Ipalbine ipalbine|Ipalbine CID_101306747 OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)CC3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H29NO6/c1-12-9-14-3-2-8-22(14)10-16(12)13-4-6-15(7-5-13)27-21-20(26)19(25)18(24)17(11-23)28-21/h4-7,14,17-21,23-26H,2-3,8-11H2,1H3/t14?,17-,18-,19+,20-,21-/m1/s1 QUYDWYUNUYQKBM-XAXWTWDHSA-N C1CCC(CC2CCC(C3CCC4CCCC4C3)CC2)CC1 C1CCC(OC2CCC(C3CCC4CCCN4C3)CC2)OC1 C1=C(c2ccc(OC3CCCCO3)cc2)CN2CCCC2C1 CO;cO[C@@H](C)OC;cC(=C(C)C)C;CN(C)C IMPPAT3_PHYID011127 CID_101593049 Ipomine ipomine|Ipomine CID_101593049 O=C(OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)CC3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=COC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O InChI=1S/C30H35NO8/c1-18-15-21-3-2-14-31(21)16-24(18)20-7-11-23(12-8-20)38-30-29(36)28(35)27(34)25(39-30)17-37-26(33)13-6-19-4-9-22(32)10-5-19/h4-13,21,25,27-30,32,34-36H,2-3,14-17H2,1H3/b13-6+/t21?,25-,27-,28+,29-,30-/m1/s1 FBTXNMRYXWHMAF-ANRLJBPOSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 c/C=C/C(=O)OC;cO[C@@H](C)OC;cO;cC(=C(C)C)C;CN(C)C;CO IMPPAT3_PHYID011128 CID_6442879 Isoipomine isoipomine|Isoipomine CID_6442879 O=C(OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)C[C@H]3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O O=COC[C@H]O[C@@H]Occcccc6))C=CC)C[C@H]NC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C\cccccc6))O InChI=1S/C30H35NO8/c1-18-15-21-3-2-14-31(21)16-24(18)20-7-11-23(12-8-20)38-30-29(36)28(35)27(34)25(39-30)17-37-26(33)13-6-19-4-9-22(32)10-5-19/h4-13,21,25,27-30,32,34-36H,2-3,14-17H2,1H3/b13-6-/t21-,25+,27+,28-,29+,30+/m0/s1 FBTXNMRYXWHMAF-SWEQXGGSSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 c/C=C\C(=O)OC;cO[C@@H](C)OC;cO;cC(=C(C)C)C;CN(C)C;CO IMPPAT3_PHYID011129 CID_6442876 Methoxyipomine methoxyipomine CID_6442876 COc1cc(/C=C/C(=O)OCC2OC(Oc3ccc(cc3)C3=C(C)CC4N(C3)CCC4)C(C(C2O)O)O)ccc1O COccc/C=C/C=O)OCCOCOcccccc6))C=CC)CCNC6)CCC5)))))))))))))CCC6O))O))O))))))))))ccc6O InChI=1S/C31H37NO9/c1-18-14-21-4-3-13-32(21)16-23(18)20-7-9-22(10-8-20)40-31-30(37)29(36)28(35)26(41-31)17-39-27(34)12-6-19-5-11-24(33)25(15-19)38-2/h5-12,15,21,26,28-31,33,35-37H,3-4,13-14,16-17H2,1-2H3/b12-6+ CBZLQXLOZOWNCD-WUXMJOGZSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1 cOC;CO;c/C=C/C(=O)OC;cO;cOC(C)OC;cC(=C(C)C)C;CN(C)C IMPPAT3_PHYID011130 CID_5281987 (1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid Gibberellin GA 34 CID_5281987 CHEBI:29593 ZINC000004102251 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@](C)(C(=O)O3)[C@H]([C@H](C1)O)O C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H][C@@H]9C=O)O)))[C@]C)C=O)O5))[C@H][C@H]C6)O))O InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1 IGZIQAJJXGRAJF-TXZPEUJSSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 C=C(C)C;CC(=O)O;COC(=O)C;CO IMPPAT3_PHYID011131 CID_5460657 gibberellin A17 gibberellin a17|Gibberellin GA17|gibberellin a(ga17) CID_5460657 CHEBI:24236 ZINC000033914447 OC(=O)[C@H]1[C@H]2[C@]([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)(CCC[C@@]2(C)C(=O)O)C(=O)O OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CCC[C@@]6C)C=O)O))))))C=O)O InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1 AUKMHZZVLPQAOX-CDNFTCFOSA-N CC1CC23CC1CCC2C1CCCCC1C3 CC1CC23CC1CCC2C1CCCCC1C3 C=C1CC23CC1CCC2C1CCCCC1C3 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID011132 CID_11066542 Hexadecanoic acid, 11-hydroxy-, ethyl ester Ethyl-11-hydroxyhexadecanoate|ethyl-11-hydroxyhexadecanoate CID_11066542 SCHEMBL5998818 CCCCCC(CCCCCCCCCC(=O)OCC)O CCCCCCCCCCCCCCCC=O)OCC)))))))))))))O InChI=1S/C18H36O3/c1-3-5-11-14-17(19)15-12-9-7-6-8-10-13-16-18(20)21-4-2/h17,19H,3-16H2,1-2H3 SLAOYZSISBHPRR-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID011133 CID_12590282 2,4-Dimethylcyclobutanone 2,4-dimethylcyclobutanone CID_12590282 SCHEMBL2692834 CC1CC(C1=O)C CCCCC4=O))C InChI=1S/C6H10O/c1-4-3-5(2)6(4)7/h4-5H,3H2,1-2H3 DJYHNXPUOPESJN-UHFFFAOYSA-N CC1CCC1 OC1CCC1 O=C1CCC1 CC(=O)C IMPPAT3_PHYID011134 CID_18502 Cyclohexyl isocyanate cyclohexyl isocyanate CID_18502 CHEMBL26886 CHEBI:136604 ZINC000001562082 T699595BLW SCHEMBL8620 MolPort-001-732-517 O=C=NC1CCCCC1 O=C=NCCCCCC6 InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 KQWGXHWJMSMDJJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CN=C=O IMPPAT3_PHYID011135 CID_549926 2-Butyl-1,1,3-trimethylcyclohexane 1,3,3-trimethyl-2-butylcyclohexane CID_549926 SCHEMBL3661700 CCCCC1C(C)CCCC1(C)C CCCCCCC)CCCC6C)C InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3 PUUCZCJOATUHNE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID011136 CID_71342863 5,8-Octadecadiene, 6,8-dimethyl- 6,8-dimethyl-5,8-octadecadiene CID_71342863 CCCCCCCCCC=C(CC(=CCCCC)C)C CCCCCCCCCC=CCC=CCCCC)))))C)))C InChI=1S/C20H38/c1-5-7-9-10-11-12-13-15-17-20(4)18-19(3)16-14-8-6-2/h16-17H,5-15,18H2,1-4H3 VVKIJYQVOCPKMX-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID011137 CID_592857 2,5-Dibutylthiophene 2,5-dibutylthiophene CID_592857 SCHEMBL8564647 CCCCc1ccc(s1)CCCC CCCCccccs5)CCCC InChI=1S/C12H20S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h9-10H,3-8H2,1-2H3 NHLXPPMDOYFYFF-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID011138 CID_554151 Methyl 13-methylpentadecanoate methyl 13-methyl-pentadecanoate CID_554151 MolPort-003-958-714 CCC(CCCCCCCCCCCC(=O)OC)C CCCCCCCCCCCCCCC=O)OC))))))))))))))C InChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 FRGDXZRZDAJTOU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011139 CID_31218 Bis(2-ethylhexyl) sebacate bis(2-ethylhexyl)sebacate CID_31218 CHEMBL3187356 U9LS47Q72Q SCHEMBL37169 MolPort-001-788-457 CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC CCCCCCOC=O)CCCCCCCCC=O)OCCCCCC))))CC)))))))))))))))))CC InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3 VJHINFRRDQUWOJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011140 CID_14165821 7-Hydroxycostal, (+)- 7-hydroxycostal CID_14165821 ZINC000085756936 0UY41B4OKK O=CC(=C)[C@]1(O)CC[C@@]2([C@@H](C1)C(=C)CCC2)C O=CC=C)[C@]O)CC[C@@][C@@H]C6)C=C)CCC6)))))C InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3/t13-,14+,15-/m0/s1 VRDBEJGMTYROKE-ZNMIVQPWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 C=C(C)C=O;CO;C=C(C)C IMPPAT3_PHYID011141 CID_10704987 Petrovin B 7-hydroxycostol CID_10704987 ZINC000039187322 GY36FVC24F OCC(=C)[C@]1(O)CC[C@@]2([C@@H](C1)C(=C)CCC2)C OCC=C)[C@]O)CC[C@@][C@@H]C6)C=C)CCC6)))))C InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3/t13-,14+,15-/m0/s1 SDWGOFYIBUYAQT-ZNMIVQPWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID011142 CID_15139446 4-Hydroxy-trans-cinnamic acid icosyl ester eicosyl p-coumarate|Eicosyl p-coumarate CID_15139446 CHEMBL3588946 ZINC000059045912 SCHEMBL21001200 CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O CCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+ NTXQDNOGQGBPCH-YYDJUVGSSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID011143 CID_20815819 4-Hydroxycinnamic acid hexadecyl ester hexadecyl p-coumarate CID_20815819 SCHEMBL6397875 CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O CCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+ UYRIBRFIGLHCHE-DYTRJAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID011144 CID_54330376 Octadecyl 3-(4-hydroxyphenyl)prop-2-enoate octadecyl p-coumarate CID_54330376 SCHEMBL7771767 CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(cc1)O CCCCCCCCCCCCCCCCCCOC=O)C=Ccccccc6))O InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3 SXXOKKBSVARFFB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC(=O)OC;cO IMPPAT3_PHYID011145 CID_92143153 Dehydroipomeamarone dehydroipomeamarone|Dehydroipomeamarone CID_92143153 ZINC000000898805 T822N232NM CC(=CC(=O)C[C@]1(C)CC[C@@H](O1)c1cocc1)C CC=CC=O)C[C@]C)CC[C@@H]O5)ccocc5))))))))))))C InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m1/s1 QQYXBLIHHIHFCW-CABCVRRESA-N C1CCC(C2CCCC2)C1 C1COC(C2CCOC2)C1 c1cc(C2CCCO2)co1 CC(=O)C=C(C)C;COC;coc IMPPAT3_PHYID011146 CID_99899 Ipomeamarone ipomeamarone|ipomeamarone,(+)- CID_99899 CC(CC(=O)CC1(C)CCC(O1)c1cocc1)C CCCC=O)CCC)CCCO5)ccocc5))))))))))))C InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3 WOFDWNOSFDVCDF-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1COC(C2CCOC2)C1 c1cc(C2CCCO2)co1 CC(C)=O;COC;coc IMPPAT3_PHYID011147 CID_5378823 3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one Flavone,3,5-dihydroxy-4',7-dimethoxy|kaempferol-7,4'-dimethyl ether CID_5378823 CHEMBL3527009 CHEBI:146145 ZINC000005733531 SCHEMBL748643 MolPort-000-165-390 COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)O COcccccc6))cocccOC))ccc6c=O)c%10O))))O InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3 KZBAXKKOXPLOBX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011148 CID_29632 Myoporone myoporone|Myoporone CID_29632 ZINC000005440553 9CU2GMF9T0 C[C@H](CC(=O)CC(C)C)CCC(=O)c1ccoc1 C[C@H]CC=O)CCC)C)))))CCC=O)cccoc5 InChI=1S/C15H22O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1 IUEKVLLAZUXWTL-LBPRGKRZSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(C)=O;cC(C)=O;coc IMPPAT3_PHYID011149 CID_11675006 Isopentenyl-Adenine-9-glucoside purine, 9-beta-d-glucopyranosyl-6-(3-methyl-2-butenylamino- CID_11675006 ZINC000038224592 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCC=C(C)C OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ncncc5ncnc6NCC=CC)C InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 XEHLLUQVSRLWMH-HDNYONAXSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC(N2CNC3CNCNC32)OC1 c1ncc2ncn(C3CCCCO3)c2n1 CO;COC;cn(C)c;cnc;cNC;CC=C(C)C IMPPAT3_PHYID011150 CID_13935024 cis-Zeatin riboside cis-ribosylzeatin|cis-zeatin riboside|zeatin riboside,cis- CID_13935024 CHEBI:20833 ZINC000013524330 OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C OC/C=C\CNcncncc6ncn5[C@@H]O[C@@H][C@H][C@H]5O))O))CO)))))))))))))))))/C InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1 GOSWTRUMMSCNCW-BAJUWZQUSA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;C/C=C(\C)C;cNC;cnc;cn(C)c;COC IMPPAT3_PHYID011151 CID_12300005 (S)-Batatic acid batatic-acid CID_12300005 CHEBI:173968 OC(=O)C(CCC(=O)c1cocc1)C OC=O)CCCC=O)ccocc5))))))))C InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13) IVEUNBPJQOKPGL-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(=O)O;cC(C)=O;coc IMPPAT3_PHYID011152 CID_522537 2-Ethyl-3-hydroxyhexyl 2-methylpropanoate 2-ethyl-3-hydroxyhexyl-2-methylpropanoate CID_522537 SCHEMBL6701143 CCCC(C(COC(=O)C(C)C)CC)O CCCCCCOC=O)CC)C)))))CC)))O InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3 QQRIGCXMIPFTKR-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID011153 CID_5367769 (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one (e)-9-(3-furanyl)-2,6-dimethyl-2,6-nonadien-4-one CID_5367769 C/C(=C\CCc1cocc1)/CC(=O)C=C(C)C C/C=C\CCccocc5))))))))/CC=O)C=CC)C InChI=1S/C15H20O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11H,4,6,10H2,1-3H3/b13-5+ UFGQHNWFUWHNSS-WLRTZDKTSA-N C1CCCC1 C1CCOC1 c1ccoc1 C/C=C(\C)C;coc;CC(=O)C=C(C)C IMPPAT3_PHYID011154 CID_47945 Dihydro-7-hydroxymyoporone 1-(3-furanyl)-6, 7-dihydroxy-4, 8-dimethyl-1-nonanone CID_47945 CHEBI:143032 CC(CC(C(C(C)C)O)O)CCC(=O)c1cocc1 CCCCCCC)C))O))O)))CCC=O)ccocc5 InChI=1S/C15H24O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,14-15,17-18H,4-5,8H2,1-3H3 PRLJTIPWGNRUNG-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;cC(C)=O;coc IMPPAT3_PHYID011155 CID_51551 Dihydromyoporone dihydromyoporone CID_51551 CHEBI:174340 CC(CC(CC(C)C)O)CCC(=O)c1cocc1 CCCCCCC)C)))O)))CCC=O)ccocc5 InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3 BROZQMCDYUJKFQ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;cC(C)=O;coc IMPPAT3_PHYID011156 CID_6440079 Hexadecyl ferulate hexadecyl ester-3-(hydroxy-3-methoxyphenyl)-2-propenoic acid CID_6440079 CHEMBL4060370 SCHEMBL8100540 CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O CCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+ ZISDTRGMDDVTKY-CZIZESTLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID011157 CID_591897 2,3'-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]- ipomeabisfuran CID_591897 Cc1coc(c1)CC1(C)CCC(O1)c1cocc1 Cccocc5)CCC)CCCO5)ccocc5 InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3 LMSPQIDVRZANSJ-UHFFFAOYSA-N C1CCC(CC2CCC(C3CCCC3)C2)C1 C1COC(CC2CCC(C3CCOC3)O2)C1 c1coc(CC2CCC(c3ccoc3)O2)c1 coc;COC IMPPAT3_PHYID011158 CID_101593496 Ipomeamaronolide ipomeamaronolide CID_101593496 CHEBI:174519 ZINC000014556676 CC(CC(=O)C[C@]1(C)CC[C@@H](O1)C1=CCOC1=O)C CCCC=O)C[C@]C)CC[C@@H]O5)C=CCOC5=O)))))))))))))C InChI=1S/C15H22O4/c1-10(2)8-11(16)9-15(3)6-4-13(19-15)12-5-7-18-14(12)17/h5,10,13H,4,6-9H2,1-3H3/t13-,15+/m1/s1 WZUJTFLPWFXBST-HIFRSBDPSA-N CC1CCCC1C1CCCC1 OC1OCCC1C1CCCO1 O=C1OCC=C1C1CCCO1 CC(C)=O;COC;CC1=CCOC1=O IMPPAT3_PHYID011159 CID_3013895 11-Hydroxyhexadecanoic acid 11-hydroxyhexadecanoic acid|jalapinolic acid|11-hydroxy hexadecanoic acid|11-hydroxy-hexadecanoic acid CID_3013895 SCHEMBL316792 CCCCCC(CCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCC=O)O)))))))))))O InChI=1S/C16H32O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19) YNQGVRJFSHTULP-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID011160 CID_688597 cis-Zeatin cis-zeatin|Cis-zeatin CID_688597 CHEBI:46570 ZINC000013523718 SCHEMBL15950878 OC/C(=C\CNc1ncnc2c1[nH]cn2)/C OC/C=C\CNcncncc6[nH]cn5))))))))))))/C InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2- UZKQTCBAMSWPJD-UQCOIBPSSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 CO;C/C=C(\C)C;cNC;cnc;c[nH]c IMPPAT3_PHYID011161 CID_10268 3-Furoic acid furan-3-carboxylic acid CID_10268 CHEBI:30846 ZINC000000158556 88A3S7RG98 SCHEMBL142183 MolPort-000-142-217 OC(=O)c1cocc1 OC=O)ccocc5 InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)O;coc IMPPAT3_PHYID011162 CID_101687866 Luteochrome luteochrome (5,6:5',6'-tetrahydro-β,β-carotene) CID_101687866 C/C(=C\C=C\C=C(\C=C\C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C)/C)/C=C/C=C(/C=C/C12OC2(C)CCCC1(C)C)\C C/C=C\C=C\C=C\C=C\C=C/CC=CCO5)C)CCCC6C)C)))))))))\C)))))/C))))))/C=C/C=C/C=C/COC3C)CCCC7C)C))))))))))\C InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22- HSOIPJLINDKQOV-USSGTKPGSA-N C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(C)OC1(C)C;CC=C(C)C;COC IMPPAT3_PHYID011163 CID_10522005 Dihydrozeatin riboside dihydrozeatin riboside CID_10522005 CHEBI:80498 OCC(CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)C OCCCCNcncncc6ncn5[C@@H]O[C@@H][C@H][C@H]5O))O))CO)))))))))))))))))C InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 DBVVQDGIJAUEAZ-YXYADJKSSA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;cNC;cnc;cn(C)c;COC IMPPAT3_PHYID011164 CID_5280793 Ergocalciferol vitamin d2|vitamin d2 CID_5280793 CHEMBL1536 CHEBI:28934 ZINC000004629876 VS041H42XC SCHEMBL3420 MolPort-001-740-057 O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 O[C@H]CCC=C)/C=C\C=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))/C6 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 MECHNRXZTMCUDQ-RKHKHRCZSA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 CO;C=C(C)/C(=C\C=C(/C)C)C;C/C=C/C IMPPAT3_PHYID011165 CID_5281227 Canthaxanthin canthaxanthin|canthaxanthin CID_5281227 CHEMBL1329004 CHEBI:3362 ZINC000017653971 4C3C6403MU SCHEMBL19618 MolPort-004-964-306 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)C=O)CCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)CCC6C)C)))))))))\C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ FDSDTBUPSURDBL-DKLMTRRASA-N CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1 OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1 O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1 CC(=O)C(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C(=O)C)C)C IMPPAT3_PHYID011166 CID_161819 1-Ipomeanol 1-ipomeanol CID_161819 CHEBI:173765 8V19Z051YG SCHEMBL17393671 CC(=O)CCC(c1cocc1)O CC=O)CCCccocc5)))))O InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3 IGGLYMZTLQKWGT-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CC(C)=O;CO IMPPAT3_PHYID011167 CID_119838 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 2,3-dihydro-3,5-dihydroxy-6-mehyl-4h-pyran-4-one|2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one|2,3-dihydro-3,5-dihydroxy-6-methyl 4h-pyran-4-one CID_119838 RAE1LU40SR SCHEMBL1278394 MolPort-038-942-160 OC1COC(=C(C1=O)O)C OCCOC=CC6=O))O))C InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3 VOLMSPGWNYJHQQ-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=C1C=COCC1 CO;CC1=C(O)C(=O)CCO1 IMPPAT3_PHYID011168 CID_73453 Ergocornine Ergocornine CID_73453 CHEMBL1385840 CHEBI:4820 ZINC000056871297 7W36B25464 SCHEMBL78984 O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@@]O[C@@]NC5=O))[C@@H]CC)C))C=O)N[C@H]6CCC5))))))))O)))CC)C InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 UJYGDMFEEDNVBF-OGGGUQDZSA-N CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 C[C@@]1(NC(C)=O)O[C@@](O)(C)N(C)C1=O;CN(C)C(=O)C;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID011169 CID_31116 Ergocristine Ergocristine|ergocrystine CID_31116 CHEMBL446315 CHEBI:4821 ZINC000053282743 3E58HO2T0U SCHEMBL177877 MolPort-006-111-542 O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@@]O[C@@]NC5=O))[C@@H]Ccccccc6)))))))C=O)N[C@H]6CCC5))))))))O)))CC)C InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 HEFIYUQVAZFDEE-MKTPKCENSA-N CC(CC1CC2C3CCCC3C(C)C(CC3CCCCC3)C2C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)C(CC3CCCCC3)N2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 C[C@@]1(NC(C)=O)O[C@@](O)(C)N(C)C1=O;CN(C)C(=O)C;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID011170 CID_135569 (6aS,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide ergosinine|ergosinine|Ergosinine CID_135569 CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C CCC[C@H]C=O)NCCC[C@H]5[C@]N9C=O)[C@]O5)C)NC=O)[C@H]CNC)[C@@H]C=C6)cccccc6cC%10)c[nH]5)))))))))))))))))))O))))))))))C InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m1/s1 NESVMZOPWPCFAU-UGTZLQJCSA-N CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 CN(C)C(=O)C;c[nH]c;C[C@@]1(NC(C)=O)O[C@@](O)(C)N(C)C1=O;CN(C)C;cC(=CC)C IMPPAT3_PHYID011171 CID_84258 Triacontyl hexacosanoate marsilin|marsilin(1-triacontanol cerotate)|marsiline CID_84258 2CN8UU4ZYY SCHEMBL10881043 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3 OHXVNPLQCLJGEX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011172 CID_150961 11-Hydroxytetradecanoic acid 11-oh-tetradecanoic acid CID_150961 CHEBI:167619 SCHEMBL1884346 CCCC(CCCCCCCCCC(=O)O)O CCCCCCCCCCCCCC=O)O)))))))))))O InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17) DMCZWEUMVOFXBT-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID011173 CID_73484 Agroclavine agroclavine|agroclavine CID_73484 CHEMBL449081 CHEBI:2519 ZINC000001604018 A8SW57GO7T SCHEMBL183368 MolPort-002-513-488 CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1 CC=C[C@H][C@H]NC6)C))Cccc6cccc6[nH]c9 InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1 XJOOMMHNYOJWCZ-UKRRQHHQSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=CC2c3cccc4[nH]cc(c34)CC2NC1 c[nH]c;CC(=CC)C;CN(C)C IMPPAT3_PHYID011174 CID_426000 Ipolearoside ipolearoside CID_426000 CC1OC(O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O.OCC1OC(O)C(C(C1O)O)O.CCCCCC(OC1OC(C)C(C(C1O)O)O)CCCCCCCC(CC(=O)O)O CCOCO)CCC6OCOCC)CCC6O))O))O)))))))O))O.OCCOCO)CCC6O))O))O.CCCCCCOCOCC)CCC6O))O))O))))))CCCCCCCCCC=O)O)))O InChI=1S/C22H42O8.C12H22O9.C6H12O6/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25;1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15;7-1-2-3(8)4(9)5(10)6(11)12-2/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25);3-18H,1-2H3;2-11H,1H2 UFBDGBNOGRHXFT-UHFFFAOYSA-N COC(O)C;COC(C)OC;CO;CC(=O)O IMPPAT3_PHYID011175 CID_102090415 Muricatin muricatin|Muricatin CID_102090415 ZINC000105368812 OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@H]([C@H](C2)O)C OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@H][C@H]C5)O))C InChI=1S/C19H24O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h10,12-17,20-21H,1-2,4-7H2,3H3/t10-,12+,13+,14+,15+,16-,17-/m1/s1 LUUQJBCYJIHGPD-PDGWKQKYSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011176 CID_7479 4-(Dimethylamino)benzaldehyde 4-dimethyl-amino-benzaldehyde|p-dimethylaminobenzaldehyde CID_7479 CHEMBL3188333 CHEBI:91114 ZINC000001686989 V7E88PR1YB SCHEMBL61517 MolPort-000-871-201 O=Cc1ccc(cc1)N(C)C O=Ccccccc6))NC)C InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 BGNGWHSBYQYVRX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cN(C)C IMPPAT3_PHYID011177 CID_73558 2-Hydroxy-2-phenylacetamide mandelamide CID_73558 CHEBI:136824 I5M132OPVN SCHEMBL159419 MolPort-000-156-713 OC(c1ccccc1)C(=O)N OCcccccc6))))))C=O)N InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11) MAGPZHKLEZXLNU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CC(N)=O IMPPAT3_PHYID011178 CID_196528 l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline mb-1|Mb-1 CID_196528 COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c(c(c2)O)O COcccccc6OC)))C=O)O[C@@H]5[C@@H]NC)CCcc6cOC))ccc6)O))O InChI=1S/C21H23NO7/c1-22-8-7-10-9-12(23)17(24)20(28-4)14(10)16(22)18-11-5-6-13(26-2)19(27-3)15(11)21(25)29-18/h5-6,9,16,18,23-24H,7-8H2,1-4H3/t16-,18+/m1/s1 WIDCNZPRZAMWFV-AEFFLSMTSA-N CC1CC(C2CCCC3CCCCC32)C2CCCCC12 OC1OC(C2NCCC3CCCCC32)C2CCCCC12 O=C1OC(C2NCCc3ccccc32)c2ccccc21 cOC;cC(=O)OC;CN(C)C;cO IMPPAT3_PHYID011179 CID_3037646 S-(beta-p-Methoxypropiophenone)thiamine mb-2 CID_3037646 OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SCCC(=O)c1ccc(cc1)OC.Cl OCC/C=C/NCccncnc6N)))C))))))C=O)))\C))/SCCC=O)cccccc6))OC.Cl InChI=1S/C22H28N4O4S.ClH/c1-15(26(14-28)13-18-12-24-16(2)25-22(18)23)21(8-10-27)31-11-9-20(29)17-4-6-19(30-3)7-5-17;/h4-7,12,14,27H,8-11,13H2,1-3H3,(H2,23,24,25);1H/b21-15-; SBMHSEJILCTAHF-XGRJIHFXSA-N CC(CCCCCCCC1CCCCC1)C1CCCCC1 OC(CCSCCNCC1CNCNC1)C1CCCCC1 O=C(CCSC=CNCc1cncnc1)c1ccccc1 CO;CS/C(C)=C(/C)N(C)C=O;cnc;cN;cC(C)=O;cOC;Cl IMPPAT3_PHYID011180 CID_3037648 N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((3-(4-methylphenyl)-3-oxopropyl)thio)-1-butenyl)formamide, monohydrochloride mb-3 CID_3037648 OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SCCC(=O)c1ccc(cc1)C.Cl OCC/C=C/NCccncnc6N)))C))))))C=O)))\C))/SCCC=O)cccccc6))C.Cl InChI=1S/C22H28N4O3S.ClH/c1-15-4-6-18(7-5-15)20(29)9-11-30-21(8-10-27)16(2)26(14-28)13-19-12-24-17(3)25-22(19)23;/h4-7,12,14,27H,8-11,13H2,1-3H3,(H2,23,24,25);1H/b21-16-; ZJZCTCNQTXBBFZ-PLMZOXRSSA-N CC(CCCCCCCC1CCCCC1)C1CCCCC1 OC(CCSCCNCC1CNCNC1)C1CCCCC1 O=C(CCSC=CNCc1cncnc1)c1ccccc1 CO;CS/C(C)=C(/C)N(C)C=O;cnc;cN;cC(C)=O;Cl IMPPAT3_PHYID011181 CID_74766011 5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide mb-4 CID_74766011 CHEMBL3354127 ZINC000098209166 O=C(NS(=O)(=O)c1ccccc1C)Nc1ccc(nc1)S(=O)(=O)N O=CNS=O)=O)cccccc6C)))))))))Nccccnc6))S=O)=O)N InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18) FSPCZTCUVKLQSU-UHFFFAOYSA-N CC(CC1CCCCC1)CC(C)(C)C1CCCCC1 OC(NC1CCCNC1)NS(O)(O)C1CCCCC1 O=C(Nc1cccnc1)NS(=O)(=O)c1ccccc1 cNC(=O)NS(c)(=O)=O;cnc;cS(N)(=O)=O IMPPAT3_PHYID011182 CID_3037650 N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide;hydrochloride mb-5 CID_3037650 OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SCCC(=O)c1ccc(cc1)Cl.Cl OCC/C=C/NCccncnc6N)))C))))))C=O)))\C))/SCCC=O)cccccc6))Cl.Cl InChI=1S/C21H25ClN4O3S.ClH/c1-14(26(13-28)12-17-11-24-15(2)25-21(17)23)20(7-9-27)30-10-8-19(29)16-3-5-18(22)6-4-16;/h3-6,11,13,27H,7-10,12H2,1-2H3,(H2,23,24,25);1H/b20-14-; JGEXGCWUJFSSPR-VSOKSMTPSA-N CC(CCCCCCCC1CCCCC1)C1CCCCC1 OC(CCSCCNCC1CNCNC1)C1CCCCC1 O=C(CCSC=CNCc1cncnc1)c1ccccc1 CO;CS/C(C)=C(/C)N(C)C=O;cnc;cN;cC(C)=O;cCl;Cl IMPPAT3_PHYID011183 CID_102149675 Muricatin B Muricatin B|muricatin b (14-o-biglucoside-y-stearolactone) CID_102149675 CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC1=CC(OC1=O)C)O)O)O)O)O CCCCCCCCCCCCCCCCCCCCCCCO5)CCCCCCCC=CCOC5=O)))C)))))O)))))))))))O))))O))O))O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 FGCDKPLSSBIFSL-UHFFFAOYSA-N CC1CCCC1CCCCCCCC1CCCC1 OC1OCCC1CCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID011184 CHEMSPIDER_10393114 Muricatin I Muricatin I CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)[C@H](CC)C CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@H]CC))C InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-42-35(54)33(52)27(6)60-48(42)64-31)44(41)70-49-43(67-46(59)26(5)12-3)38(57)40(30(9)63-49)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1 YVEUVFQZSKMZMT-JCXWLCRVSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011185 CHEMSPIDER_10393115 Muricatin II Muricatin II CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)C(C)C CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)CC)C InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-40-33(52)27(7)60-49(68-41-34(53)32(51)26(6)59-47(41)63-30)43(40)69-48-42(66-45(58)25(5)11-2)37(56)39(29(9)62-48)67-46-36(55)35(54)38(28(8)61-46)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26+,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46-,47-,48-,49-/m0/s1 YXRHLMJHOAIZRL-UMGYNDGCSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011186 CHEMSPIDER_10393116 Muricatin III Muricatin III CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)[C@H](CC)C CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)[C@H]CC))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@H]CC))C InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-43-35(54)33(52)27(6)60-49(43)64-31)44(41)70-48-38(57)42(67-46(59)26(5)12-3)40(30(9)63-48)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,47-,48-,49-,50-/m0/s1 UXHLTBXNKVSOPS-PZSUQZLWSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011187 CHEMSPIDER_10393117 Muricatin IV Muricatin IV CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)[C@H](CC)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)C(C)C CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)[C@H]CC))C)))))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)CC)C InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-40-33(52)27(7)60-49(68-42-34(53)32(51)26(6)59-48(42)63-30)43(40)69-47-37(56)41(66-45(58)25(5)11-2)39(29(9)62-47)67-46-36(55)35(54)38(28(8)61-46)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26+,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46-,47-,48-,49-/m0/s1 WIJZFFUKBVXMAU-GSNUYVGPSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011188 CHEMSPIDER_10393118 Muricatin V Muricatin V CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O InChI=1S/C45H78O19/c1-8-10-16-19-27-20-17-14-12-11-13-15-18-21-28(46)60-37-31(49)25(6)57-45(63-38-33(51)30(48)24(5)56-43(38)59-27)40(37)64-44-39(61-41(54)22(3)9-2)35(53)36(26(7)58-44)62-42-34(52)32(50)29(47)23(4)55-42/h22-27,29-40,42-45,47-53H,8-21H2,1-7H3/t22-,23+,24+,25+,26-,27+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,42-,43-,44-,45-/m0/s1 MPJBNNHNNFFCIG-HYXNKPAOSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011189 CHEMSPIDER_10393119 Muricatin VI Muricatin VI CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O InChI=1S/C45H78O19/c1-8-10-16-19-27-20-17-14-12-11-13-15-18-21-28(46)60-37-31(49)25(6)57-45(63-38-33(51)30(48)24(5)56-43(38)59-27)40(37)64-44-39(61-41(54)22(3)9-2)35(53)36(26(7)58-44)62-42-34(52)32(50)29(47)23(4)55-42/h22-27,29-40,42-45,47-53H,8-21H2,1-7H3/t22-,23+,24+,25+,26-,27+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,42-,43-,44-,45-/m0/s1 MPJBNNHNNFFCIG-HBWSSFHBSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011190 CHEMSPIDER_10394010 Muricatin VII Muricatin VII CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)[C@@H]([C@H](O)C)C CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@@H][C@H]O)C))C InChI=1S/C50H86O21/c1-10-12-18-21-31-22-19-16-14-13-15-17-20-23-32(52)66-41-34(54)28(7)62-50(70-42-35(55)33(53)27(6)61-48(42)65-31)44(41)71-49-43(68-45(59)24(3)11-2)38(58)40(30(9)64-49)69-47-37(57)36(56)39(29(8)63-47)67-46(60)25(4)26(5)51/h24-31,33-44,47-51,53-58H,10-23H2,1-9H3/t24-,25+,26+,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1 BVIYSIYTWCXMGJ-SUQGKVJTSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011191 CHEMSPIDER_10258899 Muricatin VIII Muricatin VIII CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@@H]3[C@H]([C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](C)[C@H]3O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H](C)[C@H]([C@@H]2O)O CCCCC[C@@H]CCCCCCCCCC=O)O[C@H][C@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%22)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O[C@H]C)[C@H][C@@H]6O))O InChI=1S/C40H70O18/c1-6-7-13-16-23-17-14-11-9-8-10-12-15-18-24(41)55-34-30(47)26(43)21(4)52-39(34)56-33-28(45)22(5)53-40(57-35-31(48)27(44)20(3)51-38(35)54-23)36(33)58-37-32(49)29(46)25(42)19(2)50-37/h19-23,25-40,42-49H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1 PABJBITVWCLTSO-PSQNVYCFSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCCC3C1)C2CC1CCCCC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1 CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID011192 CID_12311156 Isopenniclavine isopenniclavine CID_12311156 ZINC000033832021 957F5HGG0I OC[C@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 OC[C@]O)CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1 KCHBNRCSCHMJFD-GDBMZVCRSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CNC2CC3CNC4CCCC(C2C1)C34 C1=C2c3cccc4[nH]cc(c34)CC2NCC1 CO;CN(C)C;cC(=CC)C;c[nH]c IMPPAT3_PHYID011193 CID_443464 Gibberellin A5 gibberellin a5|Gibberellin A5 CID_443464 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=CC2(C)C(=O)O3 OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CC=CC6C)C=O)O7 InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16?,17+,18+,19-/m1/s1 ZOWHLBOPCIHIHW-LUGKBOQRSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CC=CC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;CC=CC;CC(=O)OC IMPPAT3_PHYID011194 CID_101288416 2-O-beta-Glucosylgibberellenic acid 2-o-β-glucosylgibberellenic acid CID_101288416 ZINC000255270456 OC[C@H]1O[C@@H](O[C@H]2C=CC3=C4[C@]5([C@H]([C@@H]3[C@]2(C)C(=O)O)C(=O)O)CC(=C)[C@@](C5)(CC4)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC=C[C@][C@H][C@@H]5[C@]9C)C=O)O))))C=O)O)))CC=C)[C@@]C5)CC7))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H32O11/c1-10-7-24-9-25(10,34)6-5-12(24)11-3-4-14(23(2,22(32)33)15(11)16(24)20(30)31)36-21-19(29)18(28)17(27)13(8-26)35-21/h3-4,13-19,21,26-29,34H,1,5-9H2,2H3,(H,30,31)(H,32,33)/t13-,14+,15-,16-,17-,18+,19-,21+,23-,24+,25+/m1/s1 TYTGYUGSOKXRLP-XRWXVWKUSA-N CC1CC23CC1CCC2C1CCC(CC2CCCCC2)CC1C3 CC1CC23CC1CCC2C1CCC(OC2CCCCO2)CC1C3 C=C1CC23CC1CCC2=C1C=CC(OC2CCCCO2)CC1C3 CO;CO[C@@H](C)OC;CC(=C(C)C=CC)C;CC(=O)O;C=C(C)C IMPPAT3_PHYID011195 CID_10059997 1,3-Dihydroxypentane-1,3,5-tricarboxylic acid phorbic acid CID_10059997 OC(=O)CCC(C(=O)O)(CC(C(=O)O)O)O OC=O)CCCC=O)O))CCC=O)O))O)))O InChI=1S/C8H12O8/c9-4(6(12)13)3-8(16,7(14)15)2-1-5(10)11/h4,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15) CQBQTNMBPLCAHQ-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID011196 CID_11115326 5-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide hydrolysate CID_11115326 BK2UH2P436 SCHEMBL619944 MolPort-003-844-389 OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)NC(=O)C)I)O OCCCNC=O)ccI)cC=O)NCCCO))O)))))ccc6I))NC=O)C))))I))))))))O InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25) BHCBLTRDEYPMFZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC(=O)NC;cI;cNC(C)=O IMPPAT3_PHYID011197 CID_221122 Coprosterol coprosterol CID_221122 CHEMBL2048325 CHEBI:89519 ZINC000004404494 PPT67I3S74 SCHEMBL28410 MolPort-006-109-252 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 QYIXCDOBOSTCEI-NWKZBHTNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID011198 CID_105137 Ergosine ergosine CID_105137 CHEBI:4823 ZINC000056871298 6WF908487H SCHEMBL260483 CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](O2)(C)NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C CCC[C@H]C=O)NCCC[C@H]5[C@]N9C=O)[C@]O5)C)NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5)))))))))))))))))))O))))))))))C InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 NESVMZOPWPCFAU-ZPRCMDFASA-N CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 CN(C)C(=O)C;c[nH]c;C[C@@]1(NC(C)=O)O[C@@](O)(C)N(C)C1=O;CN(C)C;cC(=CC)C IMPPAT3_PHYID011199 CID_5318459 Ipobscurine B ipobscurine b CID_5318459 ZINC000033831933 OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc2c(c1)c(CCNC(=O)/C=C/c1ccc(cc1)O)c[nH]2 OC[C@@H][C@@H]cccccc6)OC)))O)))))O))Occcccc6)cCCNC=O)/C=C/cccccc6))O)))))))))))c[nH]5 InChI=1S/C29H30N2O7/c1-37-26-14-19(5-10-25(26)34)29(36)27(17-32)38-22-8-9-24-23(15-22)20(16-31-24)12-13-30-28(35)11-4-18-2-6-21(33)7-3-18/h2-11,14-16,27,29,31-34,36H,12-13,17H2,1H3,(H,30,35)/b11-4+/t27-,29+/m0/s1 LMWMSKRQOYZVFO-SWBAOWADSA-N CC(CCCC1CCC2CCC(CCCC3CCCCC3)CC12)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CNC2CCC(OCCC3CCCCC3)CC12 O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12 CO;cO;c[nH]c;cOC;c/C=C/C(=O)NC IMPPAT3_PHYID011200 CID_101243385 Ipobscurine C ipobscurine c|ipobscurine d CID_101243385 OC[C@@H]1Oc2ccc3c(c2)c(CCNC(=O)/C=C\c2ccc(Oc4cc([C@@H]1O)cc(c4O)OC)cc2)c[nH]3 OC[C@@H]Occcccc6)cCCNC=O)/C=C\ccccOccc[C@@H]%23O))ccc6O))OC))))))))cc6))))))))))))c[nH]5 InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33)/b9-4-/t26-,28-/m0/s1 RYKHLLTYMPMIRA-WVNGDECYSA-N CC1CCCC2CCC3CCC(CCCC4CCCC(C4)CC4CCC(CC1)CC4)CC23 OC1CCC2CCC(CC2)OC2CCCC(CCOC3CCC4NCC(CCN1)C4C3)C2 O=C1C=Cc2ccc(cc2)Oc2cccc(c2)CCOc2ccc3[nH]cc(c3c2)CCN1 CO;cOC;c[nH]c;c/C=C\C(=O)NC;cOc;cO IMPPAT3_PHYID011201 CID_114679 (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one (-)-mellein|mellein,(-)- CID_114679 CHEMBL499303 ZINC000004521655 Y30Y67M5SV SCHEMBL13925629 MolPort-028-746-502 C[C@@H]1Cc2cccc(c2C(=O)O1)O C[C@@H]Ccccccc6C=O)O%10)))O InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1 KWILGNNWGSNMPA-ZCFIWIBFSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC(=O)OC;cO IMPPAT3_PHYID011202 CID_21575465 Pescaproside A pescaproside a|Pescaproside A CID_21575465 CHEMBL510033 CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@H](O[C@H](CCCCCCCCCC(=O)OC)CCCCC)O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C CCCCCCCCCCCC=O)O[C@H][C@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H][C@H]O[C@H]CCCCCCCCCC=O)OC))))))))))))CCCCC)))))))O[C@@H][C@@H][C@@H]6O))O))C)))))))))))O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1 MHVINGJQHVKKSE-RVBJTDSWSA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 CC(=O)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011203 CID_10537970 Calvine calvine|calvine CID_10537970 ZINC000014919313 CCCCC[C@H]1CCC[C@H]2N1CCOC(=O)C2 CCCCC[C@H]CCC[C@H]N6CCOC=O)C7 InChI=1S/C14H25NO2/c1-2-3-4-6-12-7-5-8-13-11-14(16)17-10-9-15(12)13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1 RUEUOZBKUCFMFL-QWHCGFSZSA-N CC1CCCC2CCCCC2C1 OC1CC2CCCCN2CCO1 O=C1CC2CCCCN2CCO1 CN(C)C;COC(=O)C IMPPAT3_PHYID011204 CID_97783 2-Hydroxydodecanoic acid hydroxylauric acid CID_97783 CHEMBL4278254 CHEBI:36211 62H8XD5QSU SCHEMBL154529 MolPort-003-916-816 CCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCC=O)O))O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15) YDZIJQXINJLRLL-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID011205 CID_5282923 3,11-Dihydroxy myristoic acid 3,11-dihydroxy myristoic acid|ipurolic acid CID_5282923 SCHEMBL476494 CCCC(CCCCCCCC(CC(=O)O)O)O CCCCCCCCCCCCCC=O)O)))O)))))))))O InChI=1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18) AVKYODWULTZQPQ-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID011206 CID_102004832 7-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4',5-dihydroxy-6-methoxyflavone hispidulin-7-o-neohesperidoside CID_102004832 MolPort-044-754-084 COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O COccO[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))c=O)cco6)cccccc6))O InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3/t10-,17+,19-,20+,22+,23-,24+,25+,27+,28+/m0/s1 HZJDPVVMWCISAC-RDJJTCITSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 c=O;cOC;coc;cO[C@@H](C)OC;CO[C@@H](C)OC;cO;CO IMPPAT3_PHYID011207 CID_14090 Phenylglyoxal phenylglyoxal CID_14090 CHEMBL233632 CHEBI:88868 ZINC000001634211 N45G3015PA SCHEMBL57493 MolPort-001-780-021 O=CC(=O)c1ccccc1 O=CC=O)cccccc6 InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H OJUGVDODNPJEEC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)C=O IMPPAT3_PHYID011208 CID_164479 [(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate tricolorin a|11(s)hydroxyhexadecanonic acid-11-o-alpha-l-rhamnopyranosyl(1-3)-o-alpha-l[2-o-(2s-methyl-butyryl)-4-o-(2s-methylbutyryl)](1-2)-o-beta-d-glucopyranosyl(1-2)-beta-fucopyranoside(1,3''-lactone) CID_164479 CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2C([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@H](CO)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@H](CC)C CCCCC[C@H]CCCCCCCCCC=O)O[C@@H]C[C@H]O[C@H][C@H]O%19)O[C@H]C)[C@@H][C@@H]6O))O)))))))O[C@H]CO))[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)[C@H]CC))C InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43?,44+,47-,48-,49-,50-/m0/s1 DWBKNMQALHFQLC-NAJXRQGXSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCCC(CC2CCCCC2)C1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1 CC(=O)OC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID011209 CID_5281781 Irisolidone irisolidone|Irisolidone|irisolidone (5,7-dihydroxy-6, 4'-dimethoxyisoflavone) CID_5281781 CHEMBL265945 CHEBI:5972 ZINC000006484558 081ORX70ZR SCHEMBL1974327 MolPort-005-944-801 COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3 VOOFPOMXNLNEOF-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011210 CID_165103 Irisolone irisolone|Irisolone CID_165103 CHEMBL486826 076B48W589 SCHEMBL242540 COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(cc1)O COccOCOc5ccc9c=O)cco6))cccccc6))O InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-11(15(14)19)9-2-4-10(18)5-3-9/h2-7,18H,8H2,1H3 RSSZOUXCQUJNKL-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;coc;cO IMPPAT3_PHYID011211 CID_15290942 5-Hydroxy-6,7,3',4'-tetramethoxyisoflavone belamcandin|belamcandin CID_15290942 COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2)OC)OC COcccccc6OC))))ccoccc6=O))cO)ccc6)OC)))OC InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3 CCZHKEJGAJVDRC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011212 CID_6440311 (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal 28-deacetylbelamcandal|28-deacetyl-belamcandal CID_6440311 ZINC000033954820 OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/CO)(C)O OCCC[C@@H]/C=C\C=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=C\C=C\C=C)CCC=CC)C)))))))))/CO)))))))C)O InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1 XVFORSWJIMCHND-ADWNQYOQSA-N CC1CCCC2(CCCC2)C1 CC1CCCC2(CCCC2)C1 C=C1CCCC2(CCCC2)C1 CO;C/C(=C(\C)C=O)C;C=C(C)/C=C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011213 CID_101615675 Belamcandal belamcandal|28-acetoxy-14, 15-dihydro-26-hydroxy-19-methylidene-spiroirida-15,17-dienal (belamcandal)|28-acetoxy-14, 15-dihydro-26-hydroxy-19-methylidene-spiroirida-15,17-dienal (belamcandal) CID_101615675 OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C/C=C/C(=C)CCC=C(C)C)/COC(=O)C)(C)O OCCC[C@@H]/C=C/C=O))\C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=C/C=C/C=C)CCC=CC)C)))))))))/COC=O)C)))))))))C)O InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1 PCXCPWDHJKSSOL-XMQLYFRUSA-N CC1CCCC2(CCCC2)C1 CC1CCCC2(CCCC2)C1 C=C1CCCC2(CCCC2)C1 CO;COC(C)=O;C/C(=C(/C)C=O)C;C=C(C)/C=C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID011214 CID_102276389 Belamcandaquinone A belamcandaquinone a|belamcandoquinone-a|belamcandaquinone a (dimeric 1,4-benzoquinone)|belamcandaquinone a (dimeric 1,4-benzoquinone) CID_102276389 ZINC000214892434 CCCC/C=C\CCCCCCCCCc1cc(O)c(c(c1)OC)C1=C(CCCCCCCCC/C=C\CCCC)C(=O)C(=CC1=O)OC CCCC/C=C\CCCCCCCCCcccO)ccc6)OC)))C=CCCCCCCCCC/C=C\CCCC)))))))))))))))C=O)C=CC6=O)))OC InChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-38(45)43(40(34-36)48-3)42-37(44(47)41(49-4)35-39(42)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12- SPXZFBKTIJJXLL-XSYHWHKQSA-N CC1CCC(C)C(C2CCCCC2)C1 OC1CCC(O)C(C2CCCCC2)C1 O=C1C=CC(=O)C(c2ccccc2)=C1 C/C=C\C;cC1=C(C)C(=O)C(OC)=CC1=O;cO;cOC IMPPAT3_PHYID011215 CID_102276390 Belamcandaquinone B belamcandaquinone b|belamcandoquinone-b|belamcandaquinone b (dimeric 1,4-benzoquinone)|belamcandaquinone b (dimeric 1,4-benzoquinone) CID_102276390 ZINC000214892590 CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)c1c(O)cc(cc1CCCCCCCCC/C=C\CCCC)OC CCCC/C=C\CCCCCCCCCC=CC=O)C=CC6=O))OC)))))ccO)cccc6CCCCCCCCC/C=C\CCCC)))))))))))))))))OC InChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-37(48-3)34-39(45)42(36)43-38(44(47)41(49-4)35-40(43)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12- PMKXEZKSSPNJRF-XSYHWHKQSA-N CC1CCC(C)C(C2CCCCC2)C1 OC1CCC(O)C(C2CCCCC2)C1 O=C1C=CC(=O)C(c2ccccc2)=C1 C/C=C\C;cOC;cC1=C(C)C(=O)C(OC)=CC1=O;cO IMPPAT3_PHYID011216 CID_5321906 Belamcandol A belamcandol a|2,4-dimethoxy-6-[(z)-10'-pentadecenyl] phenol (belamcandol a)|2,4-dimethoxy-6-[(z)-10'-pentadecenyl] phenol (belamcandol a) CID_5321906 ZINC000033833998 CCCC/C=C\CCCCCCCCCc1cc(OC)cc(c1O)OC CCCC/C=C\CCCCCCCCCcccOC))ccc6O))OC InChI=1S/C23H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h7-8,18-19,24H,4-6,9-17H2,1-3H3/b8-7- GBCXPDPXQWPCTG-FPLPWBNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;cOC;cO IMPPAT3_PHYID011217 CID_10969651 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol belamcandol b|1-o-methyl-5-[(z)-10'-pentadecenyl] resorcinol (belamcandol b)|1-o-methyl-5-[(z)-10'-pentadecenyl] resorcinol (belamcandol b) CID_10969651 CCCC/C=C\CCCCCCCCCc1cc(O)cc(c1)OC CCCC/C=C\CCCCCCCCCcccO)ccc6)OC InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h6-7,17-19,23H,3-5,8-16H2,1-2H3/b7-6- NKOPRUNFJQCUCF-SREVYHEPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C/C=C\C;cOC IMPPAT3_PHYID011218 CID_5281777 Iridin iridin|irigenin-7-o-glucoside|Iridin CID_5281777 CHEMBL487014 CHEBI:5963 ZINC000003978463 6NTS007OHQ SCHEMBL243567 MolPort-003-665-855 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccO)ccc6)OC)))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1 LNQCUTNLHUQZLR-OZJWLQQPSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID011219 CID_170569 Irisflorentin irisflorentin|Irisflorentin CID_170569 CHEMBL487216 CHEBI:81410 ZINC000005999015 MolPort-020-005-753 COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 COcccccc6OC)))OC))))ccoccc6=O))cOC))ccc6)OCO5 InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 RISXUTCDCPHJFQ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID011220 CHEMSPIDER_4589977 Iristectorigenin A Iristectorigenin A|iristectorigenin a|Iristectorigenin A COc1ccc(cc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6O)))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3 WRZOUWHPDDOJNR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011221 CID_5491637 5,7-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one iristectorigenin b|Iristectorigenin B CID_5491637 COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6O))))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3 CCRPIWFQMLICCY-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011222 CID_44559084 Isoiridogermanal isoiridogermanal|Isoiridogermanal CID_44559084 CHEMBL463402 ZINC000100159215 OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/[C@@H](C/C=C(/CCC=C(C)C)\C)O)\C)(C)O OCCC[C@@H]/C=C\C=O))/C))/CC[C@][C@@]6C)CC/C=C/[C@@H]C/C=C/CCC=CC)C)))))\C))))O))\C))))))C)O InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1 KVTCHSWVSFQOTP-YFPNSAJKSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C/C(=C(\C)C=O)C;C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011223 CID_252471 Muningin muningin|Muningin CID_252471 CHEMBL484038 COc1c(O)c(OC)cc2c1c(=O)c(co2)c1ccc(cc1)O COccO)cOC))ccc6c=O)cco6))cccccc6))O InChI=1S/C17H14O6/c1-21-13-7-12-14(17(22-2)16(13)20)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 KVSCSPAYYVSPTI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID011224 CID_164648 Androsin androsin|androsin CID_164648 CHEMBL481234 ZINC000005167579 SCHEMBL8977518 MolPort-001-741-470 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 QUOZWMJFTQUXON-UXXRCYHCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;cC(C)=O IMPPAT3_PHYID011225 CID_11817393 2-(3,5-Dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone belamphenone CID_11817393 CHEMBL526549 ZINC000036457154 Oc1ccc(cc1)C(=O)Cc1cc(O)cc(c1)O Occcccc6))C=O)CcccO)ccc6)O InChI=1S/C14H12O4/c15-11-3-1-10(2-4-11)14(18)7-9-5-12(16)8-13(17)6-9/h1-6,8,15-17H,7H2 OQYZHGAYVSAUQG-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(CC1CCCCC1)C1CCCCC1 O=C(Cc1ccccc1)c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID011226 CID_10411004 Betulone betulone CID_10411004 CHEMBL469284 CHEBI:67824 ZINC000038800673 SCHEMBL13910773 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C)))))))))))))C=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 JYDNKGUBLIKNAM-CNRMHUMKSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CO;CC(=O)C;C=C(C)C IMPPAT3_PHYID011227 CID_11311158 Iriflophenone iriflophenone CID_11311158 CHEMBL443689 ZINC000014725518 SCHEMBL9148205 MolPort-035-706-140 Oc1ccc(cc1)C(=O)c1c(O)cc(cc1O)O Occcccc6))C=O)ccO)cccc6O)))O InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H AOJWDTJDEGSHOA-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCCC1 OC(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)c1ccccc1 cO;cC(c)=O IMPPAT3_PHYID011228 CID_10495590 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one irilin d CID_10495590 CHEMBL469927 ZINC000014645991 SCHEMBL571722 COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O COccO)cccc6O))c=O)cco6))cccccc6)O))O InChI=1S/C16H12O7/c1-22-16-11(19)5-12-13(15(16)21)14(20)8(6-23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 VYCWOMOGAIPFPW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID011229 CID_5281779 Irilone irilone|Irilone CID_5281779 CHEMBL3527329 CHEBI:5970 SCHEMBL12073700 MolPort-046-790-424 Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1 Occcccc6))ccoccc6=O))cO)ccc6)OCO5 InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 NUGRQNBDTZWXTP-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID011230 CID_11968629 Iristectorin A iristectorin a CID_11968629 CHEMBL511453 MolPort-046-509-007 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6)O))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1 HFODKTZIQVSGJO-ZTATXHNCSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID011231 CID_5318487 Iristectorin B iristectorin b CID_5318487 CHEMBL476291 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6)OC)))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1 XVNKSNSGLVWSFS-ZTATXHNCSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID011232 CID_5318650 Isorhapontigenin isorhapontigenin|Isorhapontigenin CID_5318650 CHEMBL110370 CHEBI:167830 ZINC000013541228 SCHEMBL13004148 MolPort-001-741-171 COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O COccc/C=C/cccO)ccc6)O))))))))ccc6O InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ ANNNBEZJTNCXHY-NSCUHMNNSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c;cO IMPPAT3_PHYID011233 CID_11969876 2-[(1R,2S,5S,6S,9Z,10R)-1,6-Dihydroxy-6-methyl-10-(3-hydroxypropyl)-2-[(2E,4E)-5,9-dimethyl-1-methylene-2,4,8-decatrienyl]spiro[4.5]decan-9-ylidene]propanal (+)-(6r,10s, 11s,14s, 2r)-26-hydroxy-15-methylidenespiroirid-16-enal CID_11969876 CHEMBL508878 ZINC000005891278 OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@H]2O)C(=C)/C=C/C=C(/CCC=C(C)C)\C)(C)O OCCC[C@@H]/C=C\C=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))C=C)/C=C/C=C/CCC=CC)C)))))\C))))))))))C)O InChI=1S/C30H46O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)26-16-18-30(28(26)33)27(14-9-19-31)25(24(5)20-32)15-17-29(30,6)34/h8,10,12-13,20,26-28,31,33-34H,4,7,9,11,14-19H2,1-3,5-6H3/b13-8+,22-12+,25-24-/t26-,27+,28+,29-,30-/m0/s1 CKYPHBIOFUNLLX-GUUGYBTRSA-N CC1CCCC2(CCCC2)C1 CC1CCCC2(CCCC2)C1 C=C1CCCC2(CCCC2)C1 CO;C/C(=C(\C)C=O)C;C=C(C)/C=C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011234 CID_5316653 Dichotomitin 5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone|5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone CID_5316653 MolPort-044-727-490 COc1c(O)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1 COccO)cccc6OC))))ccoccc6=O))cO)ccc6)OCO5 InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3 PFFOGGCBLWTCPM-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID011235 CID_21155963 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one embinin CID_21155963 ZINC000085504869 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))ccOC))cccc6O))c=O)cco6)cccccc6))OC InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,24+,25-,26+,27-,28+,29-/m0/s1 OXTGLFRGBDFBHI-ZXWKGARDSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;coc;COC;CO[C@@H](C)OC;cOC;cO;c=O IMPPAT3_PHYID011236 CID_101916326 7-O-Methylmangiferin mangiferin,7-o-methyl CID_101916326 ZINC000238769052 MolPort-039-339-100 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)OC)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)OC)))O InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1 INBSFHNHCNZEOY-PQSJUMPYSA-N CC1C2CCCCC2CC2CCC(C3CCCCC3)CC21 OC1C2CCCCC2OC2CCC(C3CCCCO3)CC21 O=c1c2ccccc2oc2ccc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc;cOC IMPPAT3_PHYID011237 CID_5371084 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one ionone|ionone, methyl-|methyl ionone CID_5371084 CHEMBL1371285 CHEBI:172145 SCHEMBL115151 CCC(=O)/C=C/C1C(=CCCC1(C)C)C CCC=O)/C=C/CC=CCCC6C)C)))))C InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+ VPKMGDRERYMTJX-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID011238 CID_5318463 Iridal iridal CID_5318463 CHEMBL1173373 ZINC000033831935 OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(C)O OCCC[C@@H]/C=C\C=O))/C))/CC[C@][C@@]6C)CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C))))))C)O InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,27-26-/t28-,29+,30+/m1/s1 KWHXMASXPBOSRE-JKIIOOKNSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C/C(=C(\C)C=O)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011239 CID_44257366 Homotectoridin homotectoridin CID_44257366 OCC1O[C@@H](Oc2cc(O)c3c(c2OC)occ(c3=O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6OC)))occc6=O))cccccc6)OC)))O))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)10-8-33-22-16(17(10)27)12(26)6-14(21(22)32-2)34-23-20(30)19(29)18(28)15(7-24)35-23/h3-6,8,15,18-20,23-26,28-30H,7H2,1-2H3/t15?,18-,19+,20?,23-/m1/s1 LACQUZXTVNKQKI-QSXUWXSHSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;cOC;coc;c=O IMPPAT3_PHYID011240 CID_5458843 Iridogermanal iridogermanal|Iridogermanal CID_5458843 CHEMBL1980941 SCHEMBL168540 OCCCC1/C(=C(\C=O)/C)/CCC(C1(C)CC/C=C(/CC/C=C(/CC(C=C(C)C)O)\C)\C)(C)O OCCCC/C=C\C=O))/C))/CCCC6C)CC/C=C/CC/C=C/CCC=CC)C)))O)))\C)))))\C))))))C)O InChI=1S/C30H50O4/c1-22(2)19-26(33)20-24(4)12-8-11-23(3)13-9-16-29(6)28(14-10-18-31)27(25(5)21-32)15-17-30(29,7)34/h12-13,19,21,26,28,31,33-34H,8-11,14-18,20H2,1-7H3/b23-13+,24-12+,27-25- CMKAMRUVQONAPO-FALQBROGSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C/C(=C(/C)C=O)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011241 CID_5477835 alpha-Irigermanal irigermanal,alpha- CID_5477835 OCCCC1/C(=C(/C=O)\C)/CCC(C1(C)CC/C=C(/CCC1C(=CCC(C1(C)C)C)C)\C)(C)O OCCCC/C=C/C=O))\C))/CCCC6C)CC/C=C/CCCC=CCCC6C)C))C))))C)))))\C))))))C)O InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+ GJYZRMAFYKGFKM-FLUGPJFHSA-N CC1CCCC(CCCCCCC2CCCCC2)C1 CC1CCCC(CCCCCCC2CCCCC2)C1 C=C1CCCC(CCC=CCCC2C=CCCC2)C1 CO;C/C(=C(\C)C=O)C;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011242 CID_11367750 cis-(-)-gamma-Irone gamma-irone CID_11367750 3E1993GY4L CC(=O)/C=C/[C@@H]1C(=C)CC[C@@H](C1(C)C)C CC=O)/C=C/[C@@H]C=C)CC[C@@H]C6C)C))C InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+/t11-,13+/m0/s1 MVPDTCQYNRKWJA-MDQMCFMNSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC(=O)/C=C/C;C=C(C)C IMPPAT3_PHYID011243 CID_11724915 Iriskashmirianin iriskashmirianin|Iriskashmirianin CID_11724915 ZINC000014646061 COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(c(c1)OC)O COccOCOc5ccc9c=O)cco6))cccccc6)OC)))O InChI=1S/C18H14O7/c1-21-12-5-9(3-4-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3 NENMWHDSDRXUKW-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;coc;cO IMPPAT3_PHYID011244 CID_7147 1-Phenyl-1-propanol alpha-phenylpropyl-alcohol|phenylpropanol CID_7147 CHEMBL1397202 CHEBI:31995 0F897O3O4M SCHEMBL56673 MolPort-001-759-790 CCC(c1ccccc1)O CCCcccccc6))))))O InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 DYUQAZSOFZSPHD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID011245 CID_5281718 Polydatin piceid|piceid (resveratrol-3-o-beta-d-glucoside) CID_5281718 CHEMBL142652 CHEBI:8198 ZINC000004098633 XM261C37CQ SCHEMBL41411 MolPort-003-937-179 OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/cccccc6))O)))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-CUYWLFDKSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/c;cO IMPPAT3_PHYID011246 CID_14539328 Isoiriskashmirianin isoiriskashmirianin|Isoiriskashmirianin CID_14539328 ZINC000014646149 COc1cc(O)cc(c1)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 COcccO)ccc6)ccoccc6=O))cOC))ccc6)OCO5 InChI=1S/C18H14O7/c1-21-11-4-9(3-10(19)5-11)12-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(12)20/h3-7,19H,8H2,1-2H3 DLVQIIYSDXYGEG-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID011247 CID_12310843 Isocladrastin isocladrastin CID_12310843 COc1ccc(cc1OC)c1coc2c(c1=O)cc(c(c2)OC)O COcccccc6OC))))ccoccc6=O))cccc6)OC)))O InChI=1S/C18H16O6/c1-21-14-5-4-10(6-17(14)23-3)12-9-24-15-8-16(22-2)13(19)7-11(15)18(12)20/h4-9,19H,1-3H3 AUOAXJYYZAEGKW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011248 CID_44257359 Iriskumaonin iriskumaonin|Iriskumaonin CID_44257359 ZINC000014646071 COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(c(c1)O)OC COccOCOc5ccc9c=O)cco6))cccccc6)O))OC InChI=1S/C18H14O7/c1-21-12-4-3-9(5-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3 MIBAZEBIDCWHGM-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;coc;cO IMPPAT3_PHYID011249 CID_14507159 Iriskumaonin methyl ether iriskumaonin methyl ether CID_14507159 ZINC000014646073 COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 COcccccc6OC)))))ccoccc6=O))cOC))ccc6)OCO5 InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3 QXGISKPRHNUTQA-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID011250 CID_5488618 4H-1-Benzopyran-4-one, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy- junipegenin a|Junipegenin A CID_5488618 COc1c(O)cc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O COccO)cccc6O)))ccoccc6=O))cO)ccc6)O InChI=1S/C16H12O7/c1-22-16-11(19)2-7(3-12(16)20)9-6-23-13-5-8(17)4-10(18)14(13)15(9)21/h2-6,17-20H,1H3 NZVLHOXXOSELRF-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011251 CID_127797 Irisoquin irisoquin CID_127797 CHEMBL1975424 ZINC000073258138 CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC CCCCCCCCCCCCCCCCCCC=CO)C=O)C=CC6=O))OC InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3 VOJSRSKBOJBZEK-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 COC1=CC(=O)C(O)=C(C)C1=O IMPPAT3_PHYID011252 CID_5318483 Irisquinone irisquinone CID_5318483 CHEMBL461167 ZINC000008214419 GW0P1VS52W SCHEMBL13246144 CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC CCCCCC/C=C\CCCCCCCCCC=CC=O)C=CC6=O))OC InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8- YYCCUFKHCNSRIA-HJWRWDBZSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 C/C=C\C;COC1=CC(=O)C=C(C)C1=O IMPPAT3_PHYID011253 CID_101529308 Isatan B isatan b|isatan b (indoxyl ketogluconate)|isatan b (indoxyl-5-ketogluconate) CID_101529308 ZINC000169692822 OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H](C(=O)[C@@H]1O)O OC[C@H]O[C@@H]Occ[nH]cc5cccc6))))))))))[C@@H]C=O)[C@@H]6O)))O InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1 AHWQTWBZNABQTO-HBJVGIJOSA-N CC1CCCC(CC2CCC3CCCCC32)C1 OC1CCOC(OC2CNC3CCCCC32)C1 O=C1CCOC(Oc2c[nH]c3ccccc23)C1 CO;cO[C@@H](C)OC;c[nH]c;CC(=O)C IMPPAT3_PHYID011254 CID_442611 Isoscoparin isoscoparin|isoscoparine|Isoscoparin|Isoscoparine CID_442611 CHEBI:18200 ZINC000004098551 MolPort-046-509-054 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)OC)))O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 KOMUHHCFAXYRPO-DGHBBABESA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;c=O;coc;cOC IMPPAT3_PHYID011255 CID_141792 Cyclopentyl isothiocyanate cyclopentyl isothiocianate CID_141792 ZINC000000167186 SCHEMBL710256 MolPort-000-146-960 S=C=NC1CCCC1 S=C=NCCCCC5 InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2 PJOODZCPFADLCI-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CN=C=S IMPPAT3_PHYID011256 CID_74170 2,4-Pentadienenitrile 2,4-pentadiene nitrile CID_74170 C=CC=CC#N C=CC=CC#N InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2 STSRVFAXSLNLLI-UHFFFAOYSA-N C=CC=CC#N IMPPAT3_PHYID011257 CID_10994 Glutaronitrile pentanedinitrile CID_10994 ZINC000001672862 01ZI68F3CQ SCHEMBL60384 MolPort-001-779-793 N#CCCCC#N N#CCCCC#N InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 ZTOMUSMDRMJOTH-UHFFFAOYSA-N CC#N IMPPAT3_PHYID011258 CID_12352 Hexanenitrile hexanenitrile CID_12352 ZINC000001587817 S1XKP5498P SCHEMBL21555 CCCCCC#N CCCCCC#N InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 AILKHAQXUAOOFU-UHFFFAOYSA-N CC#N IMPPAT3_PHYID011259 CID_68231 Actinidine (-)-actinidine|(+)-actinidine|(s)-actinidine|actinidine|actinidine CID_68231 CHEBI:2443 SCHEMBL692365 C[C@H]1CCc2c1cncc2C C[C@H]CCcc5cncc6C InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1 ZHQQRIUYLMXDPP-ZETCQYMHSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 cnc IMPPAT3_PHYID011260 CID_10452999 Rabdocoetsin B rabdocoetsin b(ent-1β-acetoxy-7α,14α-dihydroxy-7β,20-epoxykaur-16-en-15-one) or 6-deoxylasiokaurin CID_10452999 CHEMBL460653 ZINC000101569818 CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@](C2)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C CC=O)O[C@H]CCC[C@@H][C@@]6CO[C@@]C6)[C@][C@H]6CC[C@H][C@H]6O))C=C)C7=O))))))))O))))))C)C InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-21(26,22(14,17(11)24)18(13)25)9-15(20)19(3,4)8-7-16(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21-,22-/m0/s1 IPFIJWWAKZBETI-GLMHFDSUSA-N CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 CC(=O)OC;CO[C@@](O)(C)C;CO;C=C(C)C(=O)C IMPPAT3_PHYID011261 CID_352542 Enmein enmein CID_352542 CHEMBL453801 CHEBI:70378 ZINC000004097892 MolPort-039-338-689 O[C@@H]1OC[C@]23[C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O O[C@@H]OC[C@][C@H]5CC)C)[C@H]C[C@@H]6OC=O)[C@][C@H]%10CC[C@H]C6)C=C)C7=O))))))))))))O InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1 MQOJPNKACWKUGI-CDKPERABSA-N CC1C2CCC3C45CCCC4CCCC5CC(C)C3(C2)C1C CC1C2CCC3C45COCC4CCCC5OC(O)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12COCC1CCCC2OC3=O CO[C@@H](O)C;COC(=O)C;C=C(C)C(=O)C;CO IMPPAT3_PHYID011262 CID_14193972 Lophanthoidin B lophanthoidin b|Lophanthoidin B CID_14193972 CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(=C2O)C(COC(=O)C)C)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C CC=O)O[C@H]C=CC=O)C=O)C=C6O))CCOC=O)C))))C)))))[C@@][C@@H][C@@H]6O))CC)C)CCC6)))))C InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1 FOQUQAGAAHKGMV-QSNKTEHGSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CC(=O)OC;CC1=C(O)C(=C(C)C(=O)C1=O)C;COC(C)=O;CO IMPPAT3_PHYID011263 CID_14193978 Lophanthoidin E lophanthoidin e|Lophanthoidin E CID_14193978 CC(=O)OCC(C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC([C@@H]1[C@@H]([C@H]2O)O)(C)C)C CC=O)OCCC=CO)C=CC=O)C6=O)))[C@@]C)CCCC[C@@H]6[C@@H][C@H]%10O))O)))C)C))))))))))C InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1 NHVNNHGOOVAQDU-BGPWKCDQSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 COC(C)=O;CC1=C(O)C(=C(C)C(=O)C1=O)C;CO IMPPAT3_PHYID011264 CID_14193979 Lophanthoidin F lophanthoidin f|Lophanthoidin F CID_14193979 CCO[C@H]1C2=C(C(=O)C(=O)C(=C2O)C(COC(=O)C)C)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C CCO[C@H]C=CC=O)C=O)C=C6O))CCOC=O)C))))C)))))[C@@][C@@H][C@@H]6O))CC)C)CCC6)))))C InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,26,29H,7-11H2,1-6H3/t12?,20-,21+,22+,24-/m1/s1 KAFLKOPTWXVBHC-RTPBUUFMSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 COC;CC1=C(O)C(=C(C)C(=O)C1=O)C;COC(C)=O;CO IMPPAT3_PHYID011265 CID_14164993 16-Acetoxy-7-O-Acetylhorminone 16-acetoxy-7-o-acetylhorminone CID_14164993 CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(COC(=O)C)C)C(=O)C2=O)O)C CC=O)O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCCOC=O)C))))C))C=O)C6=O))))O))))C InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1 DPCAYMPTUWTOLE-IASILQIZSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CC(=O)OC;CC1=C(O)C(=C(C)C(=O)C1=O)C;COC(C)=O IMPPAT3_PHYID011266 CID_3080988 16-Acetoxy-7alpha-methoxyroyleanone 16-acetoxy-7alpha-methoxyroyleanone CID_3080988 COC1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(COC(=O)C)C)C(=O)C2=O)O)C COCC[C@H]CC)C)CCC[C@@]6C=C%10C=CCCOC=O)C))))C))C=O)C6=O))))O))))C InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3/t12?,14?,15-,23-/m0/s1 IFFRMUPHOJDCJS-RXIKFYCZSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 COC;CC1=C(C)C(=O)C(=O)C(C)=C1O;COC(C)=O IMPPAT3_PHYID011267 CID_2751795 Horminone horminone CID_2751795 O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12+,20+/m1/s1 WAZYPYJGZYLHHT-JGRMJRGVSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CO;CC1=C(O)C(=C(C)C(=O)C1=O)C IMPPAT3_PHYID011268 CID_90475307 Fuerstione fuerstione|Fuerstione CID_90475307 ZINC000085967859 OC1=C2C(=CC=C3[C@]2(C)CCCC3(C)C)C=C(C1=O)C(O)(C)C OC=CC=CC=C[C@]6C)CCCC6C)C)))))))))C=CC6=O))CO)C)C InChI=1S/C20H26O3/c1-18(2)9-6-10-20(5)14(18)8-7-12-11-13(19(3,4)23)16(21)17(22)15(12)20/h7-8,11,22-23H,6,9-10H2,1-5H3/t20-/m0/s1 DNBZCESBSWEQIX-FQEVSTJZSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1C=CC2=CC=C3CCCCC3C2=C1 CC1=CC=C2C=C(C)C(=O)C(O)=C2C1;CO IMPPAT3_PHYID011269 CID_101593089 Nilgherron A nilgherron a|Nilgherron A CID_101593089 O=C1C(=C2C(=C[C@H]3[C@@]4([C@]2(C)CCCC4(C)C)Oc2c(O3)c(cc3c2CC2=CCCC([C@@H]2C[C@H]3O)(C)C)C(O)(C)C)C=C1C(O)(C)C)O O=CC=CC=C[C@H][C@@][C@]6C)CCCC6C)C))))))OccO6)cccc6CC=CCCC[C@@H]6C[C@H]%11O))))C)C))))))))))CO)C)C)))))))))C=C6CO)C)C))))))O InChI=1S/C40H52O7/c1-35(2)13-10-12-21-16-24-23(28(41)20-25(21)35)19-27(38(7,8)45)34-33(24)47-40-29(46-34)18-22-17-26(37(5,6)44)31(42)32(43)30(22)39(40,9)15-11-14-36(40,3)4/h12,17-19,25,28-29,41,43-45H,10-11,13-16,20H2,1-9H3/t25-,28-,29+,39-,40-/m1/s1 SKGZCUTVSQBXDR-OFYJQKEPSA-N CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1 OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1 O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5 CC1=CC(=CC)C(=C(O)C1=O)C;CO;cOC;CC=C(C)C IMPPAT3_PHYID011270 CID_101599983 Nilgherron B nilgherron b|Nilgherron B CID_101599983 CC(=O)O[C@H]1CC[C@]2([C@@]3(C1(C)C)Oc1c4CC5=CCCC([C@@H]5C[C@H](c4cc(c1O[C@H]3C=C1C2=C(O)C(=O)C(=C1)C(O)(C)C)C(O)(C)C)O)(C)C)C CC=O)O[C@H]CC[C@][C@@]C6C)C))OccCC=CCCC[C@@H]6C[C@H]c%11ccc%15O[C@H]%19C=CC%23=CO)C=O)C=C6)CO)C)C)))))))))))CO)C)C)))))O))))C)C)))))))))))C InChI=1S/C42H54O9/c1-21(43)49-30-13-15-41(10)32-23(17-27(39(6,7)47)33(45)34(32)46)18-31-42(41,38(30,4)5)51-35-25-16-22-12-11-14-37(2,3)26(22)20-29(44)24(25)19-28(36(35)50-31)40(8,9)48/h12,17-19,26,29-31,44,46-48H,11,13-16,20H2,1-10H3/t26-,29-,30+,31+,41-,42-/m1/s1 ZVJVFNSFORQHNU-SXRPZUBGSA-N CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1 OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1 O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5 CC(=O)OC;cOC;CC=C(C)C;CC1=CC(=CC)C(=C(O)C1=O)C;CO IMPPAT3_PHYID011271 CID_101643020 Plectranthoic acid A plectranthoic acid a|Plectranthoic acid A CID_101643020 ZINC000238774143 OC(=O)[C@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C OC=O)[C@H]CC[C@][C@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19-,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1 PSVZSZBQAZPKNI-VDPXQYEASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID011272 CID_101643021 Plectranthoic acid B plectranthoic acid b|Plectranthoic acid B CID_101643021 C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C C[C@@H]CC[C@][C@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C=O)O)))C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1 RXVRYAUOTRSYDU-ATTFKUDZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CC(=O)O;CO IMPPAT3_PHYID011273 CID_34174831 [(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate effusanin b|Effusanin B CID_34174831 ZINC000026893086 CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)C CC=O)O[C@H]CCC[C@@H][C@@]6CO[C@][C@H]6O))[C@][C@H]6CC[C@H]C6)C=C)C7=O))))))))O))))))C)C InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1 TZECSBJPAFKEQJ-FHEFCECDSA-N CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 CC(=O)OC;CO[C@](O)(C)C;CO;C=C(C)C(=O)C IMPPAT3_PHYID011274 CID_24721137 Effusanin E effusanin e|Effusanin E CID_24721137 C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C)O C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)[C@]O)OC[C@]6[C@@H]O)CCC[C@H]6[C@@H]%10O)))C)C)))))))))))O InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,18+,19+,20-/m1/s1 HLVWYILWVYNUAJ-LBQBBFOZSA-N CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 C=C(C)C(=O)C;CO[C@](O)(C)C;CO IMPPAT3_PHYID011275 CAS_16964-56-0 Isodonal Isodonal O=C[C@@H]1C(C)(C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)OC(=O)C O=C[C@@H]CC)C)CC[C@@H][C@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))OC=O)C InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1 ORDKVFHKMGUXSQ-MVVUPFSZSA-N CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C CC1C2CCC3C4(CCCCC4)COC(O)C3(C2)C1O C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O CC=O;COC(=O)C;CO;C=C(C)C(=O)C;CC(=O)OC IMPPAT3_PHYID011276 CID_158480 Isodonoic acid isodonoic acid|Isodonoic acid CID_158480 ZINC000031459242 CC(=O)O[C@H]1CCC([C@H]([C@]21COC(=O)[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)C(=O)O)(C)C CC=O)O[C@H]CCC[C@H][C@@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))C=O)O)))C)C InChI=1S/C22H28O8/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(28)29-9-22(15)14(30-11(2)23)5-6-20(3,4)16(22)18(26)27/h12-16,24H,1,5-9H2,2-4H3,(H,26,27)/t12-,13+,14+,15-,16-,21+,22+/m1/s1 YYLPICOTWQVMKZ-OWAWIEFQSA-N CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C CC1C2CCC3C4(CCCCC4)COC(O)C3(C2)C1O C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O CC(=O)OC;COC(=O)C;CO;C=C(C)C(=O)C;CC(=O)O IMPPAT3_PHYID011277 CID_102117144 Longikaurin A longikaurin a CID_102117144 CHEMBL3823566 ZINC000085511451 C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C C=C[C@@H]CC[C@@H][C@]C7=O))[C@@H]6O))[C@]O)OC[C@]6CCCC[C@H]6[C@@H]%10O)))C)C InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 PSVHVXLCVSKJGM-MHRDNBEJSA-N CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 C=C(C)C(=O)C;CO;CO[C@](O)(C)C IMPPAT3_PHYID011278 CID_56673383 Longikaurin E longikaurin e|Longikaurin E CID_56673383 CHEMBL1802177 ZINC000005166389 CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@]3(OC1)O)O)(C)C)C(=O)C2=C CC=O)O[C@@H]C[C@@H]C[C@][C@@H]6[C@]CCCC[C@H]6[C@@H][C@]%10OC%10))O))O)))C)C)))))))C=O)C5=C InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1 VLCMAXYGZMNIMT-HFMLIDFKSA-N CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 CC(=O)OC;CO[C@@](O)(C)C;CO;C=C(C)C(=O)C IMPPAT3_PHYID011279 CID_73307 Jacaranone jacaranone|Jacaranone CID_73307 CHEMBL469293 ZINC000001556409 SCHEMBL19624651 COC(=O)CC1(O)C=CC(=O)C=C1 COC=O)CCO)C=CC=O)C=C6 InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3 WJZSKNRPRWCLLK-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 COC(C)=O;CO;O=C1C=CCC=C1 IMPPAT3_PHYID011280 CID_12114129 (3beta,16alpha)-13,28-Epoxyoleanane-3,16-diol protoprimulagenin a|Protoprimulagenin A CID_12114129 CHEMBL496639 CHEBI:70987 ZINC000040425375 O[C@@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O O[C@@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6CC[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O InChI=1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1 LFBHIAAGGTTWAT-DNSXXVLGSA-N C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 CO;COC IMPPAT3_PHYID011281 CID_605587 (5a,5b,8,8,11a-Pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol jasminol|lup-20(29)-en-28-ol CID_605587 OCC12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCCC3(C)C)C(=C)C OCCCCCC5CCCC9))C)CC)CCCCC6CC%10)))C)CCCC6C)C)))))))))))))C=C)C InChI=1S/C30H50O/c1-20(2)21-11-16-30(19-31)18-17-28(6)22(25(21)30)9-10-24-27(5)14-8-13-26(3,4)23(27)12-15-29(24,28)7/h21-25,31H,1,8-19H2,2-7H3 NVGWEOCSOMJZPE-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID011282 CID_101290201 (8Z)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione jasminin CID_101290201 C/C=C/1\C(OC=C2C1CC(=O)OCC1C(C(OC2=O)CC1C(CO)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C\COC=CC\6CC=O)OCCCCOC%11=O)))CC5CCO))C)))))C)))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4-/t11?,12?,14?,15?,16?,18?,19-,21-,22+,23-,25?,26+/m1/s1 NRVMCZSNPIHCNL-QSNNAOSGSA-N CC1CCC2CCC(C2)CC(C)C2CCC(CC3CCCCC3)C(C)C2C1 CC1C(OC2CCCCO2)OCC2C(O)OC3CCC(COC(O)CC12)C3 C=C1C(OC2CCCCO2)OC=C2C(=O)OC3CCC(COC(=O)CC12)C3 C/C=C1/CC(=COC1O[C@@H](C)OC)C(=O)OC;COC(=O)C;CO IMPPAT3_PHYID011283 CID_9638853 (Z)-phenylacetaldoxime (e)-phenylacetaldoxime CID_9638853 CHEBI:47793 ZINC000095628042 SCHEMBL265957 MolPort-001-815-679 O/N=C/Cc1ccccc1 O/N=C/Ccccccc6 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ CXISHLWVCSLKOJ-VQHVLOKHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=N/O IMPPAT3_PHYID011284 CID_539585 (4-Formylphenyl)methyl acetate 4-formylbenzyl acetate CID_539585 SCHEMBL3082528 O=Cc1ccc(cc1)COC(=O)C O=Ccccccc6))COC=O)C InChI=1S/C10H10O3/c1-8(12)13-7-10-4-2-9(6-11)3-5-10/h2-6H,7H2,1H3 JWHGCTVSBCLLCJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;COC(C)=O IMPPAT3_PHYID011285 CID_101942514 Sambacein I sambacein i CID_101942514 ZINC000255208908 O=CC[C@H](/C(=C\C)/C=O)CC(=O)OC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1COC(=O)C[C@@H](/C(=C\C)/C=O)CC=O)C)OC(=O)C[C@H](/C(=C\C)/C=O)CC=O)CO O=CC[C@H]/C=C\C))/C=O)))CC=O)OC[C@@H][C@@H]C[C@H][C@@H][C@H]5COC=O)C[C@@H]/C=C\C))/C=O)))CC=O)))))))))C))OC=O)C[C@H]/C=C\C))/C=O)))CC=O))))))))))CO InChI=1S/C37H50O13/c1-5-25(18-41)28(8-11-38)14-35(45)48-22-31(21-44)32-17-34(50-37(47)16-30(10-13-40)27(7-3)20-43)24(4)33(32)23-49-36(46)15-29(9-12-39)26(6-2)19-42/h5-7,11-13,18-20,24,28-34,44H,8-10,14-17,21-23H2,1-4H3/b25-5-,26-6-,27-7-/t24-,28+,29+,30-,31+,32+,33-,34-/m1/s1 FDCPUIVKFDPIQU-KADFRRPHSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC=O;C/C=C(\C)C=O;COC(C)=O;CC(=O)OC;CO IMPPAT3_PHYID011286 CID_101644265 Jasamplexoside A jasamplexoside a|Jasamplexoside A CID_101644265 OC/C=C/1\[C@@H](OC=C([C@H]1CC(=O)OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C\[C@@H]OC=C[C@H]\6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H54O24/c1-57-37(55)25-17-61-39(65-41-35(53)33(51)31(49)27(15-44)63-41)21(7-10-43)23(25)13-30(48)60-12-9-22-24(14-29(47)59-11-8-19-3-5-20(46)6-4-19)26(38(56)58-2)18-62-40(22)66-42-36(54)34(52)32(50)28(16-45)64-42/h3-7,9,17-18,23-24,27-28,31-36,39-46,49-54H,8,10-16H2,1-2H3/b21-7-,22-9+/t23-,24-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1 KWDIYLNMBHQVAM-DGTFKYKXSA-N CC(CCCC1C(CC(C)CCCC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2C(CC(O)OCCC3CCCCC3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC=C2C(CC(=O)OCCc3ccccc3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 CO;C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;cO IMPPAT3_PHYID011287 CID_101644266 Jasamplexoside B jasamplexoside b|Jasamplexoside B CID_101644266 OC/C=C/1\[C@@H](OC=C([C@H]1CC(=O)OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OC/C=C/1\[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C\[C@@H]OC=C[C@H]\6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OC/C=C\[C@@H]OC=C[C@H]\6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C59H76O35/c1-80-51(77)33-22-86-54(92-57-48(74)45(71)42(68)36(19-61)89-57)27(8-12-60)30(33)16-40(66)84-14-10-29-32(35(53(79)82-3)24-88-56(29)94-59-50(76)47(73)44(70)38(21-63)91-59)18-41(67)85-15-11-28-31(17-39(65)83-13-9-25-4-6-26(64)7-5-25)34(52(78)81-2)23-87-55(28)93-58-49(75)46(72)43(69)37(20-62)90-58/h4-8,10-11,22-24,30-32,36-38,42-50,54-64,68-76H,9,12-21H2,1-3H3/b27-8-,28-11-,29-10+/t30-,31-,32-,36+,37+,38+,42+,43+,44+,45-,46-,47-,48+,49+,50+,54-,55-,56-,57-,58-,59-/m0/s1 OEFOYKOYPALOQZ-WXDWINSRSA-N CC(CCCC1C(CC(C)CCCC2C(CC(C)CCCC3CCCCC3)CCCC2CC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2C(CC(O)OCCC3C(CC(O)OCCC4CCCCC4)CCOC3OC3CCCCO3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC=C2C(CC(=O)OCC=C3C(CC(=O)OCCc4ccccc4)C=COC3OC3CCCCO3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 CO;C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;cO IMPPAT3_PHYID011288 CID_101644267 Jasamplexoside C jasamplexoside c|Jasamplexoside C CID_101644267 OC/C=C/1\[C@@H](OC=C([C@H]1CC(=O)OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C\[C@@H]OC=C[C@H]\6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H54O25/c1-58-37(56)23-16-62-39(66-41-35(54)33(52)31(50)27(14-44)64-41)19(5-8-43)21(23)12-30(49)61-10-7-20-22(13-29(48)60-9-6-18-3-4-25(46)26(47)11-18)24(38(57)59-2)17-63-40(20)67-42-36(55)34(53)32(51)28(15-45)65-42/h3-5,7,11,16-17,21-22,27-28,31-36,39-47,50-55H,6,8-10,12-15H2,1-2H3/b19-5-,20-7+/t21-,22-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1 TWSGITCUZJZFOR-GAUATEHSSA-N CC(CCCC1C(CC(C)CCCC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2C(CC(O)OCCC3CCCCC3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC=C2C(CC(=O)OCCc3ccccc3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1 CO;C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;cO IMPPAT3_PHYID011289 CID_23786444 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid jasminoside|Jasminoside CID_23786444 ZINC000038143799 MolPort-001-742-270 COC(=O)C[C@H]1/C(=C/COC(=O)/C=C/c2ccccc2)/[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O COC=O)C[C@H]/C=C/COC=O)/C=C/cccccc6))))))))))))/[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9-/t16-,18+,21+,22-,23+,25-,26-/m0/s1 JGHUOJAZXGSFRI-HOWDAYCMSA-N CC(CCCC1CCCCC1CC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCC1CCCOC1OC1CCCCO1 O=C(C=Cc1ccccc1)OCC=C1CC=COC1OC1CCCCO1 COC(C)=O;C/C=C1/CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC;c/C=C/C(=O)OC;CO IMPPAT3_PHYID011290 CID_7521 2-Vinylpyridine 2-vinyl-pyridine|2-vinylpyridine|2-vinylpyridine|pyridine, 2 vinyl CID_7521 CHEMBL2134875 ZINC000001769022 DT4UV4NNKX SCHEMBL15193 MolPort-001-767-607 C=Cc1ccccn1 C=Ccccccn6 InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2 KGIGUEBEKRSTEW-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC=C;cnc IMPPAT3_PHYID011291 CID_18684078 Oleacein oleacein CID_18684078 CHEBI:175090 SCHEMBL22068052 O=CCC(/C(=C/C)/C=O)CC(=O)OCCc1ccc(c(c1)O)O O=CCC/C=C/C))/C=O)))CC=O)OCCcccccc6)O))O InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+ XLPXUPOZUYGVPD-XNJYKOPJSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O;C/C=C(/C)C=O;COC(C)=O;cO IMPPAT3_PHYID011292 CID_24721401 methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate oleuropein CID_24721401 OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C/C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=CC/C/6=C/C)))CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14?,18-,20-,21+,22-,24?,25+/m1/s1 RFWGABANNQMHMZ-JUVTZQQOSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1/CC(C(=O)OC)=COC1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID011293 CID_442551 Jasminine jasminine|jasminine(an alkaloid) CID_442551 CHEBI:6083 COC(=O)c1cncc2c1CC(=O)N[C@H]2C COC=O)ccnccc6CC=O)N[C@H]6C InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1 KSMITTDZTTZFML-LURJTMIESA-N CC1CCC2CCCCC2C1 OC1CC2CCNCC2CN1 O=C1Cc2ccncc2CN1 cC(=O)OC;cnc;CC(=O)NC IMPPAT3_PHYID011294 CID_5281129 (3Z,6Z,9Z)-dodecatrienol (z,z,z)-3,6,9-dodecatrien-1-ol CID_5281129 CHEBI:28627 SCHEMBL9155204 OCC/C=C\C/C=C\C/C=C\CC OCC/C=C\C/C=C\C/C=C\CC InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9- OFAUAWIRDOCHFP-PDBXOOCHSA-N CO;C/C=C\C IMPPAT3_PHYID011295 CID_101607413 (16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione isojasminin CID_101607413 C/C=C/1\C(OC=C2C1CC(=O)OCC1C(C)CCC1(C(COC2=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C\COC=CC\6CC=O)OCCCC)CCC5CCOC%15=O))))C))O))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4-/t12?,13?,15?,17?,18-,20-,21+,22-,24?,25+,26?/m1/s1 QYCPHIAOHWROAF-OBUKHQHGSA-N CC1CCC2CCCC2CCCC(C)C2CCC(CC3CCCCC3)C(C)C2C1 CC1C(OC2CCCCO2)OCC2C(O)OCCC3CCCC3COC(O)CC12 C=C1C(OC2CCCCO2)OC=C2C(=O)OCCC3CCCC3COC(=O)CC12 C/C=C1/CC(=COC1O[C@@H](C)OC)C(=O)OC;COC(=O)C;CO IMPPAT3_PHYID011296 CID_101936077 Jasmesoside jasmesoside CID_101936077 C/C=C/1\[C@@H](OC=C([C@H]1CC(=O)OC[C@H]1[C@@H](C[C@H]([C@@H]1C)O)C(CO)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C\[C@@H]OC=C[C@H]\6CC=O)OC[C@H][C@@H]C[C@H][C@@H]5C))O)))CCO))C)))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5-/t12?,13-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1 XNIRCYGLGZSLPW-GENWCYJKSA-N CC(CCC1CCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCCC2)C=COC1OC1CCCCO1 C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;CO IMPPAT3_PHYID011297 CID_74193152 methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate jasmoside CID_74193152 OCC1OC(OC2OC=C3C(C2=CC)CC(=O)OCC2C(C(OC3=O)CC2C(COC(=O)CC2C(=COC(C2=CC)OC2OC(CO)C(C(C2O)O)O)C(=O)OC)C)C)C(C(C1O)O)O OCCOCOCOC=CCC6=CC)))CC=O)OCCCCOC%11=O)))CC5CCOC=O)CCC=COCC6=CC)))OCOCCO))CCC6O))O))O)))))))))C=O)OC)))))))))C)))))C)))))))))))))CCC6O))O))O InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3 GZBCQRQJJVIXDD-UHFFFAOYSA-N CC(CCCC1CC2CC(C)C3CCC(CC4CCCCC4)C(C)C3CC(C)CCC1C2)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CC3CC2COC(O)CC2C(C)C(OC4CCCCO4)OCC2C(O)O3)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCC2CC3CC2COC(=O)CC2C(=C)C(OC4CCCCO4)OC=C2C(=O)O3)C=COC1OC1CCCCO1 CO;CC=C1CC(=COC1OC(C)OC)C(=O)OC;COC(=O)C;COC(C)=O;CC=C1CC(C(=O)OC)=COC1OC(C)OC IMPPAT3_PHYID011298 CID_14335209 9-Hydroxyjasmesoside "9-hydroxyjasmesoside|9""-hydroxyjasmesoside" CID_14335209 ZINC000097971743 MolPort-028-610-207 C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OC[C@H]1[C@@H](C[C@H]([C@@H]1C)O)C(CO)CO)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C/[C@@H]OC=C[C@H]/6CC=O)OC[C@H][C@@H]C[C@H][C@@H]5C))O)))CCO))CO))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H42O14/c1-4-14-16(6-21(32)38-10-17-12(2)19(31)5-15(17)13(7-28)8-29)18(25(36)37-3)11-39-26(14)41-27-24(35)23(34)22(33)20(9-30)40-27/h4,11-13,15-17,19-20,22-24,26-31,33-35H,5-10H2,1-3H3/b14-4+/t12-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1 ZVTBPVGTFNEYQP-IELQCKPUSA-N CC(CCC1CCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCCC2)C=COC1OC1CCCCO1 C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;CO IMPPAT3_PHYID011299 CID_6440747 10-Hydroxyoleuropein 10-hydroxyoleuropein CID_6440747 ZINC000137044412 OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-4,8,11,14,18,20-22,24-29,31-33H,5-7,9-10H2,1H3/b13-4+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 JCWFMPVGIIRRRG-AXPMACIOSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID011300 CID_14488033 Jasmolactone A jasmolactone a|Jasmolactone A CID_14488033 CHEMBL482595 ZINC000040938863 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(=O)OC[C@H]2OCCc1ccc(c(c1)O)O)O COC=O)C=CO[C@H][C@H][C@@H]6CC=O)OC[C@H]7OCCcccccc6)O))O)))))))))))))))O InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1 NPXNCEUATMBJHB-XIANHYIHSA-N CC1CCC(CCCC2CCCCC2)C2CCCCC2C1 OC1CC2CCOCC2C(OCCC2CCCCC2)CO1 O=C1CC2C=COCC2C(OCCc2ccccc2)CO1 COC(=O)C1=CO[C@@H](O)CC1;COC(=O)C;COC;cO IMPPAT3_PHYID011301 CID_11049569 Jasmolactone B jasmolactone d|jasmolactone b|Jasmolactone B CID_11049569 CHEMBL530342 ZINC000042922772 O=C1OC[C@H]([C@@H]2[C@H](C1)C(=CO[C@H]2O)C(=O)OCCc1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O O=COC[C@H][C@@H][C@H]C7)C=CO[C@H]6O))))C=O)OCCcccccc6)O))O))))))))))))OCCcccccc6)O))O InChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-22-13-36-23(31)11-16-17(12-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1 GJLGUDQPCIWEPW-MATHTASDSA-N CC1CCC(CCCC2CCCCC2)C2CCCC(C(C)CCCC3CCCCC3)C2C1 OC1CC2C(C(O)OCCC3CCCCC3)COCC2C(OCCC2CCCCC2)CO1 O=C1CC2C(C(=O)OCCc3ccccc3)=COCC2C(OCCc2ccccc2)CO1 COC(=O)C;cO;COC(=O)C1=CO[C@@H](O)CC1;COC IMPPAT3_PHYID011302 CID_10919492 Multifloroside multifloroside|Multifloroside CID_10919492 ZINC000162063889 MolPort-039-101-207 OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OCCc1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C32H38O16/c33-8-5-18-19(13-26(39)44-9-6-16-1-3-21(35)23(37)11-16)20(30(43)45-10-7-17-2-4-22(36)24(38)12-17)15-46-31(18)48-32-29(42)28(41)27(40)25(14-34)47-32/h1-5,11-12,15,19,25,27-29,31-38,40-42H,6-10,13-14H2/b18-5+/t19-,25+,27+,28-,29+,31-,32-/m0/s1 OEWYUGADRFSLPO-DXEULEDZSA-N CC(CCCC1CCCCC1)CC1C(C)C(CC2CCCCC2)CCC1C(C)CCCC1CCCCC1 CC1C(OC2CCCCO2)OCC(C(O)OCCC2CCCCC2)C1CC(O)OCCC1CCCCC1 C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID011303 CID_6442861 Neooleuropein jasmultiside|Jasmultiside CID_6442861 ZINC000161650635 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=C\C)))CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H38O15/c1-2-18-19(13-26(38)43-9-7-16-3-5-21(34)23(36)11-16)20(30(42)44-10-8-17-4-6-22(35)24(37)12-17)15-45-31(18)47-32-29(41)28(40)27(39)25(14-33)46-32/h2-6,11-12,15,19,25,27-29,31-37,39-41H,7-10,13-14H2,1H3/b18-2+/t19-,25+,27+,28-,29+,31-,32-/m0/s1 JIMGXIXILGGGKF-CNXMPEIMSA-N CC(CCCC1CCCCC1)CC1C(C)C(CC2CCCCC2)CCC1C(C)CCCC1CCCCC1 CC1C(OC2CCCCO2)OCC(C(O)OCCC2CCCCC2)C1CC(O)OCCC1CCCCC1 C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID011304 CHEMSPIDER_4478131 Multiflorin Multiflorin|multiflorin OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,19+,20+,21-,22-,23+,26+,27+/m1/s1 ZCSDEGFPWXFQLB-QFTGFZPQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID011305 CID_14781477 Multiroside multiroside|Multiroside CID_14781477 ZINC000255220708 OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C31H42O19/c1-44-28(43)16-12-46-29(50-31-27(42)25(40)23(38)20(11-34)49-31)14(4-6-32)15(16)9-21(36)45-7-5-13-2-3-18(17(35)8-13)47-30-26(41)24(39)22(37)19(10-33)48-30/h2-4,8,12,15,19-20,22-27,29-35,37-42H,5-7,9-11H2,1H3/b14-4+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1 JBLZDDRRTGNIBO-JNNYOZJSSA-N CC(CCCC1CCC(CC2CCCCC2)CC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCC(OC3CCCCO3)CC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccc(OC3CCCCO3)cc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO;cO[C@@H](C)OC IMPPAT3_PHYID011306 CID_14756316 10-Hydroxyligustroside 10-hydroxy-ligustroside|10-hydroxyligustroside|10-hydroxyligustroside CID_14756316 ZINC000238734459 OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1 AHTRGGWSBFOEEG-HFLHEASMSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID011307 CID_94042 1,5,9,13-Tetramethyl-1-vinyltetradecyl acetate isophytyl acetate CID_94042 C=CC(OC(=O)C)(CCCC(CCCC(CCCC(C)C)C)C)C C=CCOC=O)C)))CCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C22H42O2/c1-8-22(7,24-21(6)23)17-11-16-20(5)15-10-14-19(4)13-9-12-18(2)3/h8,18-20H,1,9-17H2,2-7H3 GKWIQRXSJFOVGL-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID011308 CID_90477594 2-[(Z)-but-2-enyl]-3-methyl-6-oxabicyclo[3.2.0]hept-2-en-7-one gamma-jasmolactone CID_90477594 CC1=C(C/C=C\C)C2C(C1)OC2=O CC=CC/C=C\C))))CCC5)OC4=O InChI=1S/C11H14O2/c1-3-4-5-8-7(2)6-9-10(8)11(12)13-9/h3-4,9-10H,5-6H2,1-2H3/b4-3- ZYOIERVDBAKXBR-ARJAWSKDSA-N CC1CC2CCCC12 OC1OC2CCCC12 O=C1OC2CC=CC12 CC(=C(C)C)C;C/C=C\C;O=C1CCO1 IMPPAT3_PHYID011309 CID_5352539 cis-3-Hexenyl isobutyrate cis-3-hexenyl-isobutyrate|cis-3-hexenyl isobutyrate|cis-hex-3-enyl isobutyrate|(2)-3-hexenylisobutyrate CID_5352539 CHEMBL3183445 ZINC000014438705 R84N0RD251 SCHEMBL112642 MolPort-006-128-533 CC/C=C\CCOC(=O)C(C)C CC/C=C\CCOC=O)CC)C InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5- OSMAJVWUIUORGC-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID011310 CID_7060 2-Methylquinoline 2-methyl-quinoline|quinaldine CID_7060 CHEMBL194931 CHEBI:132813 ZINC000001081286 DVG30M0M87 SCHEMBL19360 MolPort-001-783-872 Cc1ccc2c(n1)cccc2 Ccccccn6)cccc6 InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 SMUQFGGVLNAIOZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID011311 CID_80208 (2-Nitroethyl)benzene 2-phenyl-nitroethane|1-nitro-2-phenyl ethane CID_80208 CHEMBL4572176 ZINC000001608651 SCHEMBL264237 MolPort-006-117-514 [O-][N+](=O)CCc1ccccc1 [O-][N+]=O)CCcccccc6 InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 XAWCLWKTUKMCMO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C[N+](=O)[O-] IMPPAT3_PHYID011312 CID_937 Nicotinate nicotinate CID_937 CHEBI:32544 [O-]C(=O)c1cccnc1 [O-]C=O)ccccnc6 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 PVNIIMVLHYAWGP-UHFFFAOYSA-M C1CCCCC1 C1CCNCC1 c1ccncc1 cC(=O)[O-];cnc IMPPAT3_PHYID011313 CID_131752486 Sambacin sambacin CID_131752486 OC[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@H]1COC(=O)/C=C\1/C(=COC(/C1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O2)C)C OC[C@@H][C@@H]C[C@@H][C@@H][C@H]5COC=O)/C=C/C=COC/C/6=C/C)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))C=O)O%11)))))))))C)))))C InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6+/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1 SIVWXOPASOMQQC-IYVBEFEUSA-N CC1CCC2CCC(C2)CC(C)C2CCC(CC3CCCCC3)C(C)C2C1 CC1C(OC2CCCCO2)OCC2C(O)OC3CCC(COC(O)CC12)C3 C=C1C2=CC(=O)OCC3CCC(C3)OC(=O)C2=COC1OC1CCCCO1 CO;C/C=C1C(=C/C(=O)OC)\C(=COC\1O[C@@H](C)OC)C(=O)OC IMPPAT3_PHYID011314 CID_534587 Methyl octadec-9-ynoate methyl octadec-9-ynoate|Methyl octadec-9-ynoate CID_534587 ZINC000100009921 SCHEMBL3966280 CCCCCCCCC#CCCCCCCCC(=O)OC CCCCCCCCC#CCCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3 VGXHOYHYUMFLPG-UHFFFAOYSA-N CC#CC;COC(C)=O IMPPAT3_PHYID011315 CID_13995443 Sambacolignoside sambacolignoside (a secoiridoid glycoside)|sambacolignoside CID_13995443 OCC1OC(OC2OC=C(C(/C/2=C\C)CC(=O)OCC2OC(OC34COC(C4COC3c3ccc(c(c3)OC)O)c3ccc(c(c3)OC)O)C(C(C2O)O)O)C(=O)OC)C(C(C1O)O)O OCCOCOCOC=CC/C/6=C\C)))CC=O)OCCOCOCCOCC5COC8cccccc6)OC)))O)))))))))cccccc6)OC)))O))))))))))CCC6O))O))O))))))))))C=O)OC))))))))CCC6O))O))O InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+ URBPIXMUXQEKHZ-DENHBWNVSA-N CC(CCC1CCCC(CC23CCC(C4CCCCC4)C2CCC3C2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCCC(OC34COC(C5CCCCC5)C3COC4C3CCCCC3)O2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCCC(OC34COC(c5ccccc5)C3COC4c3ccccc3)O2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=COC1OC(C)OC;COC(C)=O;COC(OC)C;COC;cOC;cO IMPPAT3_PHYID011316 CID_21972060 Butyric acid 1-hexenyl ester hexenyl butyrate CID_21972060 SCHEMBL1027164 CCCC/C=C/OC(=O)CCC CCCC/C=C/OC=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3/b9-7+ OBVWCUHXDSWEJM-VQHVLOKHSA-N C/C=C/OC(C)=O IMPPAT3_PHYID011317 CID_519937 5-Methyltricosane 5-methyltricosane CID_519937 CCCCCCCCCCCCCCCCCCC(CCCC)C CCCCCCCCCCCCCCCCCCCCCCC))))C InChI=1S/C24H50/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(3)22-7-5-2/h24H,4-23H2,1-3H3 MWORWWXTNWRHAD-UHFFFAOYSA-N IMPPAT3_PHYID011318 CID_5364231 cis-3-Hexenyl lactate cis-3-hexenyl lactate CID_5364231 CHEBI:171942 55ET6N4SAG SCHEMBL873161 MolPort-003-960-157 CC/C=C\CCOC(=O)C(O)C CC/C=C\CCOC=O)CO)C InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4- NNLLMULULOBXBY-PLNGDYQASA-N C/C=C\C;COC(C)=O;CO IMPPAT3_PHYID011319 CID_5352601 Hex-3-enyl benzoate 3-hexenyl benzoate CID_5352601 ZINC000002014250 SCHEMBL1771682 CC/C=C/CCOC(=O)c1ccccc1 CC/C=C/CCOC=O)cccccc6 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+ BCOXBEHFBZOJJZ-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C;cC(=O)OC IMPPAT3_PHYID011320 CID_11582 2-Methylhexane 2-methylhexane CID_11582 CHEMBL1797267 ZINC000001615319 YI4679P2SP SCHEMBL38853 MolPort-002-502-023 CCCCC(C)C CCCCCC)C InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 GXDHCNNESPLIKD-UHFFFAOYSA-N IMPPAT3_PHYID011321 CID_556781 6-Octadecynoic acid, methyl ester methyl octadec-6-ynoate CID_556781 CHEMBL454842 SCHEMBL10403786 CCCCCCCCCCCC#CCCCCC(=O)OC CCCCCCCCCCCC#CCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-12,15-18H2,1-2H3 BQMKDXICMFVULI-UHFFFAOYSA-N CC#CC;COC(C)=O IMPPAT3_PHYID011322 CID_7298 Cyclopentanol cyclopentanol CID_7298 CHEMBL288998 CHEBI:16133 ZINC000000901228 1L43Q07TBU SCHEMBL2433 MolPort-001-759-288 OC1CCCC1 OCCCCC5 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 XCIXKGXIYUWCLL-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CO IMPPAT3_PHYID011323 CID_578236 Bicyclo[3.1.0]hexane, 1-methyl-6-(1-methylethylidene)- 1-methyl-6-isopropylidene-bicyclo[3:1:0]hexane|bicyclo (3.1.0) hexane, 6-isopropylidene-1-methyl CID_578236 CC(=C1C2C1(C)CCC2)C CC=CCC3C)CCC5))))))C InChI=1S/C10H16/c1-7(2)9-8-5-4-6-10(8,9)3/h8H,4-6H2,1-3H3 CSIZHOMQBOGEAV-UHFFFAOYSA-N CC1C2CCCC12 CC1C2CCCC12 C=C1C2CCCC12 CC(C)=C1CC1 IMPPAT3_PHYID011324 CID_442012 Chasmanthin chasmanthin|chasmanthin CID_442012 CHEMBL458613 CHEBI:3581 ZINC000004097883 O=C1O[C@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 O=CO[C@H]C[C@@][C@H]6CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1 TXOMRNMZLZXJQP-OQDMGONLSA-N CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21 OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21 O=C1OC(c2ccoc2)CC2C1CCC1C3C(=O)OC(C4OC43)C21 COC(=O)C;CO;C[C@@H]1O[C@@H]1C;coc IMPPAT3_PHYID011325 CID_101306932 Bisjatrorrhizine bisjatrorrhizine CID_101306932 COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=C(C1=O)C1=C2CC[NH+]3C(=C2C=C(C1=O)OC)C=c1c(=C3)c(OC)c(cc1)OC)OC)OC COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O))C=CCC[NH+]C=C6C=CC%10=O))OC)))))C=cc=C6)cOC))ccc6))OC))))))))))))))))))))OC)))OC InChI=1S/C40H36N2O8/c1-45-31-9-7-21-15-29-25-17-33(47-3)37(43)35(23(25)11-13-41(29)19-27(21)39(31)49-5)36-24-12-14-42-20-28-22(8-10-32(46-2)40(28)50-6)16-30(42)26(24)18-34(48-4)38(36)44/h7-10,15-20H,11-14H2,1-6H3/p+2 NHXZRJFEZGSGMU-UHFFFAOYSA-P CC1CCC2C3CC4CCCCC4CC3CCC2C1C1C(C)CCC2C3CC4CCCCC4CC3CCC21 OC1CCC2C(CCN3CC4CCCCC4CC23)C1C1C(O)CCC2C1CCN1CC3CCCCC3CC21 O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1C1=C2CC[NH+]3C=c4ccccc4=CC3=C2C=CC1=O CC1=C2C=C(OC)C(=O)C(C3=C4CC[NH+](C)C(=C4C=C(OC)C3=O)C)=C2CC[NH+]1C;cOC IMPPAT3_PHYID011326 CID_12302878 Jateorin jateorine|jateorin CID_12302878 ZINC000169645214 O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12+,13-,14-,15-,18+,19+,20-/m0/s1 TXOMRNMZLZXJQP-RFRXWKOLSA-N CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21 OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21 O=C1OC(c2ccoc2)CC2C1CCC1C3C(=O)OC(C4OC43)C21 COC(=O)C;CO;C[C@@H]1O[C@@H]1C;coc IMPPAT3_PHYID011327 CID_442068 Palmarin palmarin|tinosporide|tinosporine|Palmarin|Tinosporide CID_442068 CHEBI:7894 ZINC000004097925 O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 O=CO[C@H]C[C@@][C@@H]6CC[C@@][C@H]6[C@@H]OC=O)[C@@]6O)[C@@H][C@H]6O3))))))))C)))))C)))ccocc5 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 TXOMRNMZLZXJQP-ZQTGRHRJSA-N CC1CC(C2CCCC2)CC2C1CCC1C3C(C)CC(C4CC43)C21 OC1OC(C2CCOC2)CC2C1CCC1C3C(O)OC(C4OC43)C21 O=C1OC(c2ccoc2)CC2C1CCC1C3C(=O)OC(C4OC43)C21 COC(=O)C;CO;C[C@@H]1O[C@@H]1C;coc IMPPAT3_PHYID011328 CID_3083876 Palmatine iodide palmatine iodide CID_3083876 CHEMBL510114 REY4ILD57Z COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[I-] COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC.[I-] InChI=1S/C21H22NO4.HI/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1 VUGARESHFWNHTD-UHFFFAOYSA-M C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;[I-] IMPPAT3_PHYID011329 CID_24721165 Isocolumbin Isocolumbin|isocolumbin|Isocolumbin CID_24721165 Molport-016-638-282 O=C1O[C@@H](C[C@@]2([C@@H]1CC[C@@]1([C@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 O=CO[C@@H]C[C@@][C@@H]6CC[C@@][C@H]6[C@@H]C=C[C@@]6O)C=O)O6)))))))C)))))C)))ccocc5 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14+,15+,18-,19-,20-/m1/s1 AALLCALQGXXWNA-UKFLMKJWSA-N CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 O=C1OC2C=CC1C1CCC3C(=O)OC(c4ccoc4)CC3C21 COC(=O)C;CC=CC;CO;coc IMPPAT3_PHYID011330 CID_14059526 Jatropholone A jatropholone a|Jatropholone A|jatropholones a CID_14059526 CHEMBL4214497 MolPort-044-726-570 C[C@H]1Cc2c(C1=O)c1C(=C)CC[C@H]3[C@@H](c1c(c2O)C)C3(C)C C[C@H]CccC5=O))cC=C)CC[C@H][C@@H]c7cc%11O))C)))C3C)C InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m0/s1 BMHPRIPRPDSKRK-SVKFGRERSA-N CC1CCC2CCC3C4CC4CCC(C)C3C12 CC1CCC2CC2C2CCC3CCC(O)C3C12 C=C1CCC2CC2c2ccc3c(c21)C(=O)CC3 cC(=O)C;cC(=C)C;cO IMPPAT3_PHYID011331 CID_46881275 jatropholone B jatropholone b|Jatropholone B|jatropholones b CID_46881275 CHEMBL1087305 ZINC000031759241 C[C@@H]1Cc2c(C1=O)c1C(=C)CC[C@@H]3[C@H](c1c(c2O)C)C3(C)C C[C@@H]CccC5=O))cC=C)CC[C@@H][C@H]c7cc%11O))C)))C3C)C InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m1/s1 BMHPRIPRPDSKRK-OMXAPOSASA-N CC1CCC2CCC3C4CC4CCC(C)C3C12 CC1CCC2CC2C2CCC3CCC(O)C3C12 C=C1CCC2CC2c2ccc3c(c21)C(=O)CC3 cC(=O)C;cC(=C)C;cO IMPPAT3_PHYID011332 CID_8255 Isobutylene isobutylene CID_8255 CHEBI:43907 ZINC000059940055 QA2LMR467H SCHEMBL2815 MolPort-001-783-009 CC(=C)C CC=C)C InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 VQTUBCCKSQIDNK-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID011333 CID_291309 Docosane, 9-butyl- 9-butyl-docosane|9-butyldocosane CID_291309 SCHEMBL18247303 CCCCCCCCCCCCCC(CCCCCCCC)CCCC CCCCCCCCCCCCCCCCCCCCCC))))))))CCCC InChI=1S/C26H54/c1-4-7-10-12-14-15-16-17-18-20-22-25-26(23-9-6-3)24-21-19-13-11-8-5-2/h26H,4-25H2,1-3H3 OIHDCDZZRDGEIB-UHFFFAOYSA-N IMPPAT3_PHYID011334 CID_292293 5,14-Dibutyloctadecane 5,14-dibutyl-octadecane CID_292293 CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC CCCCCCCCC))))CCCCCCCCCCCCC))))CCCC InChI=1S/C26H54/c1-5-9-19-25(20-10-6-2)23-17-15-13-14-16-18-24-26(21-11-7-3)22-12-8-4/h25-26H,5-24H2,1-4H3 VZZCEMBCJSFMMD-UHFFFAOYSA-N IMPPAT3_PHYID011335 CID_292723 8-Methylheptadecane 8-methyl-heptadecane CID_292723 SCHEMBL3242534 CCCCCCCCCC(CCCCCCC)C CCCCCCCCCCCCCCCCC)))))))C InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3 AFKUSTCGONJZHE-UHFFFAOYSA-N IMPPAT3_PHYID011336 CID_545945 7,9-Dimethylhexadecane 7,9-dimethyl- hexadecane|7,9-dimethyl-hexadecane CID_545945 SCHEMBL4276688 CCCCCCCC(CC(CCCCCC)C)C CCCCCCCCCCCCCCCC))))))C)))C InChI=1S/C18H38/c1-5-7-9-11-13-15-18(4)16-17(3)14-12-10-8-6-2/h17-18H,5-16H2,1-4H3 PKDYKLUCVOPIKK-UHFFFAOYSA-N IMPPAT3_PHYID011337 CID_521958 4-Methyldodecane 4-methyl-dodecane CID_521958 SCHEMBL450698 CCCCCCCCC(CCC)C CCCCCCCCCCCC)))C InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3 UZTXSMATBUWDDZ-UHFFFAOYSA-N IMPPAT3_PHYID011338 CID_15264 2-Methyloctadecane 2-methyl octadecane|2-methyl-octadecane|2-methyloctadecane CID_15264 ZINC000100104885 SCHEMBL2449284 CCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCC)C InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3 KVQVGSDBGJXNGV-UHFFFAOYSA-N IMPPAT3_PHYID011339 CID_291311 7-Hexyldocosane 7-hexyl-docosane CID_291311 CCCCCCCCCCCCCCCC(CCCCCC)CCCCCC CCCCCCCCCCCCCCCCCCCCCC))))))CCCCCC InChI=1S/C28H58/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-27-28(25-22-11-8-5-2)26-23-12-9-6-3/h28H,4-27H2,1-3H3 SDYSFWMEHHOBQG-UHFFFAOYSA-N IMPPAT3_PHYID011340 CID_246301 7-n-Propyltridecane 7-propyl-tridecane CID_246301 ZINC000001689501 SCHEMBL2592932 CCCCCCC(CCCCCC)CCC CCCCCCCCCCCCC))))))CCC InChI=1S/C16H34/c1-4-7-9-11-14-16(13-6-3)15-12-10-8-5-2/h16H,4-15H2,1-3H3 VIPXLNQRBDOQFP-UHFFFAOYSA-N IMPPAT3_PHYID011341 CID_10129 Pinane pinane|Pinane CID_10129 CHEMBL1422299 CHEBI:35710 SCHEMBL13011 MolPort-039-138-695 CC1CCC2CC1C2(C)C CCCCCCC6C4C)C InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3 XOKSLPVRUOBDEW-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 IMPPAT3_PHYID011342 CID_521742 2,6,10,14-Tetramethyl-2-hexadecene 2,6,10,14-tetramethyl-2-hexadecene CID_521742 SCHEMBL2844694 CCC(CCCC(CCCC(CCC=C(C)C)C)C)C CCCCCCCCCCCCCC=CC)C)))))C)))))C)))))C InChI=1S/C20H40/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h11,18-20H,7-10,12-16H2,1-6H3 VUODLTHTSSVQSK-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID011343 CID_12396 1-Hexadecyne 1-hexadecyne CID_12396 ZINC000002560577 SCHEMBL514779 MolPort-003-987-051 CCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCC#C InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3 UCIDYSLOTJMRAM-UHFFFAOYSA-N C#CC IMPPAT3_PHYID011344 CID_110905 3-Methyloctadecane 3-methyl-octadecane|3-methyloctadecane CID_110905 CHEBI:88669 SCHEMBL10583127 CCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCC))C InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3 PGZRTPKNSFMAOP-UHFFFAOYSA-N IMPPAT3_PHYID011345 CID_294707 11-Decyltetracosane 11-decyl-tetracosane CID_294707 CCCCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC))))))))))CCCCCCCCCC InChI=1S/C34H70/c1-4-7-10-13-16-19-20-21-24-27-30-33-34(31-28-25-22-17-14-11-8-5-2)32-29-26-23-18-15-12-9-6-3/h34H,4-33H2,1-3H3 BVMGLUHWZZEDRX-UHFFFAOYSA-N IMPPAT3_PHYID011346 CID_6420356 Sulfurous acid, 2-propyl tetradecyl ester 2-propyl tetradecyl ester sulfurous acid|Sulfurous acid, 2-propyl tetradecyl ester CID_6420356 CCCCCCCCCCCCCCOS(=O)OC(C)C CCCCCCCCCCCCCCOS=O)OCC)C InChI=1S/C17H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-21(18)20-17(2)3/h17H,4-16H2,1-3H3 LNIGOFYWRXOUHV-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID011347 CID_560441 Methyl 2,8-dimethylundecanoate 2,8-dimethyl-undecanoic acid methyl ester CID_560441 CCCC(CCCCCC(C(=O)OC)C)C CCCCCCCCCCC=O)OC)))C)))))))C InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3 WNNNNJOPCSUOIZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011348 CID_5362661 2-Isopropyl-5-methylhex-2-enal 2-isopropyl-5-methyl-2-hexenal CID_5362661 ZINC000002009356 FI8O66176J SCHEMBL459467 MolPort-001-793-753 O=C/C(=C/CC(C)C)/C(C)C O=C/C=C/CCC)C))))/CC)C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6- IOLQAHFPDADCHJ-POHAHGRESA-N C/C=C(\C)C=O IMPPAT3_PHYID011349 CID_549953 Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-(2-methylpropyl)- 6,6-dimethyl-2-(2-methylpropyl)-bicyclo(3.1.1) heptan-3-one CID_549953 CC(CC1C(=O)CC2CC1C2(C)C)C CCCCC=O)CCCC6C4C)C)))))))))C InChI=1S/C13H22O/c1-8(2)5-10-11-6-9(7-12(10)14)13(11,3)4/h8-11H,5-7H2,1-4H3 BLQUUSSRJOLJLD-UHFFFAOYSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID011350 CID_558615 Ethyl 7-(2-oxocyclopentyl)heptanoate 2-(6-ethoxycarbonylhexyl)cyclopentanone CID_558615 SCHEMBL10681684 CCOC(=O)CCCCCCC1CCCC1=O CCOC=O)CCCCCCCCCCC5=O InChI=1S/C14H24O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h12H,2-11H2,1H3 FNXKYPCEPBQWRZ-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 COC(C)=O;CC(=O)C IMPPAT3_PHYID011351 CID_524423 3-Cyclohexyldodecane 3-cyclohexyl dodecane CID_524423 SCHEMBL11677036 CCCCCCCCCC(C1CCCCC1)CC CCCCCCCCCCCCCCCC6))))))CC InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3 ZDMYCNLANBQLOI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID011352 CID_225536 Hexadecanehydrazide palmitic acid hydrazide CID_225536 ZINC000059895299 SCHEMBL765585 MolPort-002-507-720 CCCCCCCCCCCCCCCC(=O)NN CCCCCCCCCCCCCCCC=O)NN InChI=1S/C16H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18-17/h2-15,17H2,1H3,(H,18,19) SSVSELJXJJCANX-UHFFFAOYSA-N CC(=O)NN IMPPAT3_PHYID011353 CID_91695604 Lanosta-7,9(11)-diene-3,18,20-triol (20 ξ)-lanosta-7,9(11)-diene-3β,18,20-triol|(20ξ)-lanosta-7,9(11)-diene-3β,18,20-triol CID_91695604 OC[C@@]12CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]2(C)CC[C@@H]1[C@@](CCCC(C)C)(O)C OC[C@]CC=CC=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))[C@]6C)CC[C@@H]9[C@@]CCCCC)C)))))O)C InChI=1S/C30H50O3/c1-20(2)9-8-15-29(7,33)24-13-17-28(6)22-10-11-23-26(3,4)25(32)14-16-27(23,5)21(22)12-18-30(24,28)19-31/h10,12,20,23-25,31-33H,8-9,11,13-19H2,1-7H3/t23-,24+,25-,27+,28-,29+,30-/m0/s1 JOPRVELNJNDZKO-PDAYTSEQSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C(=CCC3CCCCC23)C2CCCC2C1 CO;CC=C(C)C(=CC)C IMPPAT3_PHYID011354 CID_117981 Di-tert-dodecyl disulfide di-tert-dodecyl disulfide|Di-tert-dodecyl disulfide CID_117981 CHEBI:84283 ZINC000100044395 SCHEMBL728106 CCCCCCCCCC(SSC(CCCCCCCCC)(C)C)(C)C CCCCCCCCCCSSCCCCCCCCCC)))))))))C)C))))C)C InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3 LEDIWWJKWAMGLD-UHFFFAOYSA-N CSSC IMPPAT3_PHYID011355 CID_582636 1-Methylindolizine 1-methyl-indolizine CID_582636 SCHEMBL4397520 Cc1ccn2c1cccc2 Ccccnc5cccc6 InChI=1S/C9H9N/c1-8-5-7-10-6-3-2-4-9(8)10/h2-7H,1H3 XETHUYLPOULFPF-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCN2CCCC2C1 c1ccn2cccc2c1 cn(c)c IMPPAT3_PHYID011356 CID_522120 3-Methylheneicosane 3- methyl heneicosane|3-methyl-heneicosane|3-methylhenicosane CID_522120 SCHEMBL11060098 CCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3 OSJUENOXPFOHLF-UHFFFAOYSA-N IMPPAT3_PHYID011357 CID_582638 1-Methoxy-1,2,3,4-tetrahydronaphthalene 1,2,3,4-tertahydro-1-methoxy-napthalene|1,2,3,4-tetrahydro-1-methoxy- naphthalene|1,2,3,4-tetrahydro-1-methoxy-naphthalene CID_582638 SCHEMBL2472307 COC1CCCc2c1cccc2 COCCCCcc6cccc6 InChI=1S/C11H14O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,11H,4,6,8H2,1H3 IBRIMMDNSPFZMB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 COC IMPPAT3_PHYID011358 CID_634455 4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine 4-(-p-methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine CID_634455 COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1nccc(c1)c1ccccc1 COcccccc6))cccncc6)cccccn6))))))))cncccc6)cccccc6 InChI=1S/C28H21N3O/c1-32-24-12-10-21(11-13-24)23-18-27(25-9-5-6-15-29-25)31-28(19-23)26-17-22(14-16-30-26)20-7-3-2-4-8-20/h2-19H,1H3 MBFTWTMHKSEWMJ-UHFFFAOYSA-N C1CCC(C2CCCC(C3CC(C4CCCCC4)CC(C4CCCCC4)C3)C2)CC1 C1CCC(C2CCNC(C3CC(C4CCCCC4)CC(C4CCCCN4)N3)C2)CC1 c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)cc1 cnc;cOC IMPPAT3_PHYID011359 CID_296571 1,7-Dicyclohexyl-4-(3-cyclohexylpropyl)heptane 1,1'-[4-(3-cyclohexylpropyl)-1,7-heptanediyl]bis cyclohexane CID_296571 ZINC000104145433 C(CC1CCCCC1)CC(CCCC1CCCCC1)CCCC1CCCCC1 CCCCCCCC6)))))))CCCCCCCCCCC6)))))))))CCCCCCCCC6 InChI=1S/C28H52/c1-4-13-25(14-5-1)19-10-22-28(23-11-20-26-15-6-2-7-16-26)24-12-21-27-17-8-3-9-18-27/h25-28H,1-24H2 IJBGDXMHVWEWQQ-UHFFFAOYSA-N C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1 C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1 C1CCC(CCCC(CCCC2CCCCC2)CCCC2CCCCC2)CC1 IMPPAT3_PHYID011360 CID_92239 3-Methyldecane 3-methyl-decane CID_92239 SCHEMBL672720 CCCCCCCC(CC)C CCCCCCCCCC))C InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3 JJRUZTXRDDMYGM-UHFFFAOYSA-N IMPPAT3_PHYID011361 CID_179444 4-Methylhexadecane 4-methyl-hexadecane CID_179444 SCHEMBL652603 CCCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCCC)))C InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3 OREPYGSHKSWUCK-UHFFFAOYSA-N IMPPAT3_PHYID011362 CID_98299 2-Bromododecane 2-bromo-dodecane|2-bromododecane CID_98299 SCHEMBL1001129 CCCCCCCCCCC(Br)C CCCCCCCCCCCBr)C InChI=1S/C12H25Br/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3 GIUUCQVKMWBSRT-UHFFFAOYSA-N CBr IMPPAT3_PHYID011363 CID_544162 Tridecanedial tridecanedial CID_544162 SCHEMBL2155121 O=CCCCCCCCCCCCC=O O=CCCCCCCCCCCCC=O InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2 LUUDAJQADHSYHX-UHFFFAOYSA-N CC=O IMPPAT3_PHYID011364 CID_12402 1-Iodooctadecane 1-iodo-octadecane|1-iodooctadecane|1-Iodooctadecane CID_12402 ZINC000006920368 SCHEMBL226201 MolPort-001-791-987 CCCCCCCCCCCCCCCCCCI CCCCCCCCCCCCCCCCCCI InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 ZNJOCVLVYVOUGB-UHFFFAOYSA-N CI IMPPAT3_PHYID011365 CID_300476 5-Butylnonane 5-butyl-nonane|5-Butylnonane CID_300476 ZINC000001716103 SCHEMBL506062 CCCCC(CCCC)CCCC CCCCCCCCC))))CCCC InChI=1S/C13H28/c1-4-7-10-13(11-8-5-2)12-9-6-3/h13H,4-12H2,1-3H3 YXSQPZMAIVSYDV-UHFFFAOYSA-N IMPPAT3_PHYID011366 CID_253217 5-Ethylhydantoin 5-ethyl-hydantoin CID_253217 SCHEMBL191784 MolPort-005-932-447 CCC1NC(=O)NC1=O CCCNC=O)NC5=O InChI=1S/C5H8N2O2/c1-2-3-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9) RSBRXBZGVHQUJK-UHFFFAOYSA-N CC1CCC(C)C1 OC1CNC(O)N1 O=C1CNC(=O)N1 O=C1CNC(=O)N1 IMPPAT3_PHYID011367 CID_5364753 4-Methyl-4-nonadecene 4-methyl-4-nonadecene CID_5364753 CCCCCCCCCCCCCC/C=C(/CCC)\C CCCCCCCCCCCCCC/C=C/CCC)))\C InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)18-5-2/h19H,4-18H2,1-3H3/b20-19+ LPDYVNCVHLCUQH-FMQUCBEESA-N C/C=C(/C)C IMPPAT3_PHYID011368 CID_299550 Cyclohexane, (1-octylnonyl)- (1-octylnonyl)-cyclohexane CID_299550 SCHEMBL16109513 CCCCCCCCC(C1CCCCC1)CCCCCCCC CCCCCCCCCCCCCCC6))))))CCCCCCCC InChI=1S/C23H46/c1-3-5-7-9-11-14-18-22(23-20-16-13-17-21-23)19-15-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3 QQUZVPOZCFYGDY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID011369 CID_41208 10-Methylicosane 10-methyleicosane|10-methyl-eicosane CID_41208 SCHEMBL4830219 CCCCCCCCCCC(CCCCCCCCC)C CCCCCCCCCCCCCCCCCCCC)))))))))C InChI=1S/C21H44/c1-4-6-8-10-12-14-16-18-20-21(3)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3 BFAGLVWBOUDHBS-UHFFFAOYSA-N IMPPAT3_PHYID011370 CID_633611 2-Quinazolinamine, 3,4-dihydro-N,3-diphenyl-4-(phenylimino)- 3,4-dihydro-n,3-diphenyl-4-(phenylimino)-2-quinazolinamine CID_633611 c1ccc(cc1)Nc1c2ccccc2n/c(=N\c2ccccc2)/n1c1ccccc1 cccccc6))Nccccccc6n/c=N\cccccc6)))))))/n%10cccccc6 InChI=1S/C26H20N4/c1-4-12-20(13-5-1)27-25-23-18-10-11-19-24(23)29-26(28-21-14-6-2-7-15-21)30(25)22-16-8-3-9-17-22/h1-19,27H/b28-26+ IQIMLHUCXRFYBP-BYCLXTJYSA-N C1CCC(CC2CC3CCCCC3C(CC3CCCCC3)C2C2CCCCC2)CC1 C1CCC(NC2NC3CCCCC3C(NC3CCCCC3)N2C2CCCCC2)CC1 c1ccc(N=c2nc3ccccc3c(Nc3ccccc3)n2-c2ccccc2)cc1 c/N=c;c-n(c)c;cNc;cnc IMPPAT3_PHYID011371 CID_137081 2-Methylnonadecane 2-methyl-nonadecane CID_137081 ZINC000103600918 AR294KAG3T SCHEMBL453230 CCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCC)C InChI=1S/C20H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h20H,4-19H2,1-3H3 LEEDMQGKBNGPDN-UHFFFAOYSA-N IMPPAT3_PHYID011372 CID_85282 4-Methylindole 4-methyl-indole CID_85282 ZINC000002141018 3338387XEA SCHEMBL65514 MolPort-000-139-474 Cc1cccc2c1cc[nH]2 Ccccccc6cc[nH]5 InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3 PZOUSPYUWWUPPK-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c IMPPAT3_PHYID011373 CID_91745029 4-Pregnene-3,6,20-trione-tri-methyl oxime 4-pregnene-3,6,20-trione-tri-methyl oxime CID_91745029 CO/N=C/1\CC[C@]2(C(=C1)/C(=N/OC)/C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2/C(=N\OC)/C)C)C CO/N=C\CC[C@]C=C\6)/C=N/OC)))/C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5/C=N\OC)))/C))))))C)))))))))C InChI=1S/C24H37N3O3/c1-15(25-28-4)18-7-8-19-17-14-22(27-30-6)21-13-16(26-29-5)9-11-24(21,3)20(17)10-12-23(18,19)2/h13,17-20H,7-12,14H2,1-6H3/b25-15-,26-16+,27-22+/t17-,18+,19-,20-,23+,24+/m0/s1 YWQORUOYVXGVQG-SWPXCMJOSA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 NC1CCC2C(C1)C(N)CC1C3CCCC3CCC21 N=C1C=C2C(=N)CC3C4CCCC4CCC3C2CC1 CO/N=C(\C)C=C(C)/C(=N/OC)C;CO/N=C(/C)C IMPPAT3_PHYID011374 CID_545634 1-Chlorononadecane 1-choloro-nonadecane CID_545634 SCHEMBL5575823 CCCCCCCCCCCCCCCCCCCCl CCCCCCCCCCCCCCCCCCCCl InChI=1S/C19H39Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h2-19H2,1H3 ZPHKHTAJPZOPHM-UHFFFAOYSA-N CCl IMPPAT3_PHYID011375 CID_550559 N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide n-(2-trifluoromethylphenyl)-pyridine-3-carboxamide, oxime|n-(2-trifluromethylphenyl)-pyridine-3-carboxamide oxime|N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide CID_550559 ZINC000004335895 MolPort-001-821-074 ON/C(=N\c1ccccc1C(F)(F)F)/c1cccnc1 ON/C=N\cccccc6CF)F)F)))))))))/ccccnc6 InChI=1S/C13H10F3N3O/c14-13(15,16)10-5-1-2-6-11(10)18-12(19-20)9-4-3-7-17-8-9/h1-8,20H,(H,18,19) QBQQPVCKEDSAHQ-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(NCC2CCCNC2)CC1 C(=Nc1ccccc1)c1cccnc1 c/N=C(/c)NO;CF;cnc IMPPAT3_PHYID011376 CID_68529 1-Butylpyrrole 1-butyl-pyrrole CID_68529 ZINC000001586748 G396OC7TFD SCHEMBL562486 CCCCn1cccc1 CCCCncccc5 InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3 IIYSNNBEZBAQCQ-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cn(C)c IMPPAT3_PHYID011377 CID_87074 1-Ethynylcyclopentanol 1-ethynyl-cyclopentanol CID_87074 ZINC000001075969 SCHEMBL26489 MolPort-001-785-300 C#CC1(O)CCCC1 C#CCO)CCCC5 InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2 LQMDOONLLAJAPZ-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 C#CC;CO IMPPAT3_PHYID011378 CID_5363147 2-Hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexanone 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl) cyclohexanone CID_5363147 CC(=C)/C=C/C1C(C)(C)CCC(=O)C1(C)O CC=C)/C=C/CCC)C)CCC=O)C6C)O InChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3/b7-6+ UGZKYQOKFFIKII-VOTSOKGWSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=C(C)/C=C/C;CC(=O)C;CO IMPPAT3_PHYID011379 CID_21160893 7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene 7r,8r-8-hydroxy-4-isopropylidene-7-methylbicyclo(5.3.1) undec-1-ene CID_21160893 CC(=C1CC=C2CC[C@H]([C@](CC1)(C2)C)O)C CC=CCC=CCC[C@H][C@]CC%10))C6)C))O))))))))C InChI=1S/C15H24O/c1-11(2)13-6-4-12-5-7-14(16)15(3,10-12)9-8-13/h4,14,16H,5-10H2,1-3H3/b12-4-/t14-,15-/m1/s1 KJKNNQHQAHDKSZ-GVEVTVJESA-N CC1CCC2CCCC(CC1)C2 CC1CCC2CCCC(CC1)C2 C=C1CC=C2CCCC(CC1)C2 CC(=C(C)C)C;CC=C(C)C;CO IMPPAT3_PHYID011380 CID_606304 2-Methylisoindole-1,3-dithione 2-methyl-1h-isoindole-1,3(2h)-dithione CID_606304 SCHEMBL12269703 CN1C(=S)c2c(C1=S)cccc2 CNC=S)ccC5=S))cccc6 InChI=1S/C9H7NS2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 DORVZFVQNUHJNY-UHFFFAOYSA-N CC1CC(C)C2CCCCC12 SC1NC(S)C2CCCCC12 S=C1NC(=S)c2ccccc21 CN1C(=S)ccC1=S IMPPAT3_PHYID011381 CID_5375161 Methyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoate (e)-methyl 4-(3-methoxy-3-oxoprop-1-enyl)benzoate CID_5375161 ZINC000033846648 SCHEMBL11332365 MolPort-027-637-542 COC(=O)/C=C/c1ccc(cc1)C(=O)OC COC=O)/C=C/cccccc6))C=O)OC InChI=1S/C12H12O4/c1-15-11(13)8-5-9-3-6-10(7-4-9)12(14)16-2/h3-8H,1-2H3/b8-5+ OHHRWWCYKPUJOW-VMPITWQZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cC(=O)OC IMPPAT3_PHYID011382 CID_231360 Piperazin-2-one piperazin-2-one CID_231360 ZINC000073658704 SCHEMBL5194 MolPort-000-005-917 O=C1CNCCN1 O=CCNCCN6 InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7) IWELDVXSEVIIGI-UHFFFAOYSA-N CC1CCCCC1 OC1CNCCN1 O=C1CNCCN1 CNC(=O)C;CNC IMPPAT3_PHYID011383 CID_86768 Tridecyloxirane tridecyloxirane CID_86768 V2LL9HNF94 SCHEMBL284297 MolPort-006-122-684 CCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCCO3 InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16-15/h15H,2-14H2,1H3 QMIBIXKZPBEGTE-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1CO1 IMPPAT3_PHYID011384 CID_5365642 9Z,12E-Tetradecadienyl acetate (9z,12e)-9,12-tetradecadien-1-yl acetate CID_5365642 CHEMBL3183149 ZINC000013828042 SCHEMBL556184 C/C=C/C/C=C\CCCCCCCCOC(=O)C C/C=C/C/C=C\CCCCCCCCOC=O)C InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6- ZZGJZGSVLNSDPG-FDTUMDBZSA-N C/C=C/C;C/C=C\C;COC(C)=O IMPPAT3_PHYID011385 CID_5356794 (Z)-pentatriacont-17-ene (z)-pentatriacont-17-ene|(Z)-pentatriacont-17-ene CID_5356794 ZINC000100307561 CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33- BLCUZCCTSBVFSV-OAPYJULQSA-N C/C=C\C IMPPAT3_PHYID011386 CID_521082 1-Bromotriacontane 1-bromo-triacontane|1-bromotriacontane CID_521082 SCHEMBL5575813 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr InChI=1S/C30H61Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h2-30H2,1H3 SFVIZKWTUKBDIY-UHFFFAOYSA-N CBr IMPPAT3_PHYID011387 CID_21681001 1-Formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane 1-formyl-2,2-dimethyl-3-trans-(3-methyl-but-2-enyl)-6-methylidene-cyclohexane CID_21681001 O=C[C@H]1C(=C)CC[C@@H](C1(C)C)CC=C(C)C O=C[C@H]C=C)CC[C@@H]C6C)C))CC=CC)C InChI=1S/C15H24O/c1-11(2)6-8-13-9-7-12(3)14(10-16)15(13,4)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3/t13-,14-/m0/s1 IZQBEEISLWNFIO-KBPBESRZSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID011388 CID_518747 10-Methylhenicosane 10 methyl-heneicosane CID_518747 CCCCCCCCCCCC(CCCCCCCCC)C CCCCCCCCCCCCCCCCCCCCC)))))))))C InChI=1S/C22H46/c1-4-6-8-10-12-13-15-17-19-21-22(3)20-18-16-14-11-9-7-5-2/h22H,4-21H2,1-3H3 KTRAVACTWSNSDY-UHFFFAOYSA-N IMPPAT3_PHYID011389 CID_545590 1-Iodo-2-methylundecane 1-iodo-2-methyl-undecane|1-iodo-2-methylundecane CID_545590 CHEBI:84222 SCHEMBL16046820 CCCCCCCCCC(CI)C CCCCCCCCCCCI))C InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3 RTWBFGUVCAVDFO-UHFFFAOYSA-N CI IMPPAT3_PHYID011390 CID_520187 5-Methyldocosane 5-methyl-docosane CID_520187 CCCCCCCCCCCCCCCCCC(CCCC)C CCCCCCCCCCCCCCCCCCCCCC))))C InChI=1S/C23H48/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3)21-7-5-2/h23H,4-22H2,1-3H3 KDLUJNFDZQOZLK-UHFFFAOYSA-N IMPPAT3_PHYID011391 CID_90670 3-Cyanobenzaldehyde 3-cyanobenzaldehyde CID_90670 CHEMBL4561930 ZINC000000165270 SCHEMBL67236 MolPort-000-146-339 O=Cc1cccc(c1)C#N O=Ccccccc6)C#N InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H HGZJJKZPPMFIBU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cC#N IMPPAT3_PHYID011392 CID_94321 3-Methylheptadecane 3-methyl-heptadecane|3-methylheptadecane CID_94321 SCHEMBL1116287 CCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCC))C InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3 HPDKJRSKBCPMIY-UHFFFAOYSA-N IMPPAT3_PHYID011393 CID_626761 Palmitic acid, trimethylene ester 1,3-propanediyl ester bispalmitic acid CID_626761 G3KR7FEV9Y SCHEMBL3504080 CCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)OCCCOC=O)CCCCCCCCCCCCCCC InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(36)38-32-29-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 FBFGIPIHQQUDQF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011394 CID_594594 3-Isopropyl-5-methyl-3,4-dihydro-1(2H)-naphthalenone 1,2,3,4-tetrahydro-3-isopropyl-5-methyl-1-oxonaphthalene CID_594594 CC(C1CC(=O)c2c(C1)c(C)ccc2)C CCCCC=O)ccC6)cC)ccc6)))))))))C InChI=1S/C14H18O/c1-9(2)11-7-13-10(3)5-4-6-12(13)14(15)8-11/h4-6,9,11H,7-8H2,1-3H3 QACLRLKHDUWHTI-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 cC(=O)C IMPPAT3_PHYID011395 CID_584507 Cedr-8-en-15-ol cedr-8-en-15-ol CID_584507 OCC1=CCC23CC1C(C)(C)C2CCC3C OCC=CCCCC6CC)C)C5CCC8C InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3 FUZABTYGEVJEPT-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID011396 CID_549894 Cyclooctane, (1-methylpropyl)- (1-methylpropyl)cyclooctane CID_549894 SCHEMBL1192741 CCC(C1CCCCCCC1)C CCCCCCCCCCC8))))))))C InChI=1S/C12H24/c1-3-11(2)12-9-7-5-4-6-8-10-12/h11-12H,3-10H2,1-2H3 WWQZOWLEGAPJPX-UHFFFAOYSA-N C1CCCCCCC1 C1CCCCCCC1 C1CCCCCCC1 IMPPAT3_PHYID011397 CID_135679867 2,6,8-Trimethylpyrido[3,4-d]pyrimidin-4(1H)-one 2,6,8-trimethylpyrido[3,4-d]pyrimidin-4(3h)-one CID_135679867 Cc1nc(C)c2c(c1)c(=O)[nH]c(n2)C CcncC)ccc6)c=O)[nH]cn6)C InChI=1S/C10H11N3O/c1-5-4-8-9(6(2)11-5)12-7(3)13-10(8)14/h4H,1-3H3,(H,12,13,14) FIDWRZHJVOJWHR-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCNC2CNCCC12 O=c1[nH]cnc2cnccc12 c=O;cnc;c[nH]c IMPPAT3_PHYID011398 CID_562404 8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid khusilic acid CID_562404 C=CC1CCC(=C)C2C1C=C(CC2)C(=O)O C=CCCCC=C)CC6C=CCC6))C=O)O InChI=1S/C14H18O2/c1-3-10-5-4-9(2)12-7-6-11(14(15)16)8-13(10)12/h3,8,10,12-13H,1-2,4-7H2,(H,15,16) OBKSUSLJGNFZDQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=CC;C=C(C)C;CC=C(C(=O)O)C IMPPAT3_PHYID011399 CID_90971 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl- isolongifolen-9-one CID_90971 SCHEMBL20425497 O=C1C=C2C(C)(C)C3CC2(C(C1)(C)C)CC3 O=CC=CCC)C)CCC5CC9)C)C))CC5 InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3 LGSKOQUJWNADCQ-UHFFFAOYSA-N CC1CCC23CCC(CC2C1)C3 OC1CCC23CCC(CC2C1)C3 O=C1C=C2CC3CCC2(CC1)C3 CC(=O)C=C(C)C IMPPAT3_PHYID011400 CID_589741 3,6-Dimethyl-1H-indazole 3,6-dimethyl-1h-indazole CID_589741 ZINC000032189050 SCHEMBL12247 Cc1ccc2c(c1)n[nH]c2C Ccccccc6)n[nH]c5C InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11) YELUYTLFUPWAIQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NNCC2C1 c1ccc2n[nH]cc2c1 cn[nH]c IMPPAT3_PHYID011401 CID_138211 2-Methyl-1-phenyl-2-propen-1-ol 2-methyl-1-phenyl-2-propen-1-ol CID_138211 SCHEMBL2249346 OC(c1ccccc1)C(=C)C OCcccccc6))))))C=C)C InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3 ZGYBYYJGIKPBFD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C=C(C)C IMPPAT3_PHYID011402 CID_594413 Propanoic acid, 2-[4-(1-buten-3-yl)phenyl]-, methyl ester 2-[4-(1-buten-3-yl)phenyl]-,methyl ester propanoic acid CID_594413 COC(=O)C(c1ccc(cc1)C(C=C)C)C COC=O)Ccccccc6))CC=C))C))))))C InChI=1S/C14H18O2/c1-5-10(2)12-6-8-13(9-7-12)11(3)14(15)16-4/h5-11H,1H2,2-4H3 SCGOAOVPDOFCGG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;C=CC IMPPAT3_PHYID011403 CID_7739 5-Diethylamino-2-pentanone 5-diethylamino-2-pentanone CID_7739 ZINC000001693400 SCHEMBL164414 MolPort-001-783-646 CCN(CCCC(=O)C)CC CCNCCCC=O)C)))))CC InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3 GRGNJBKJCVOFEO-UHFFFAOYSA-N CN(C)C;CC(C)=O IMPPAT3_PHYID011404 CID_567606 3,6-Dimethyl-1-(4-morpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione hexahydro-3,6-dimethyl-1-(4-morpholinobutyl)- pyrimidine-2,4 dione CID_567606 ZINC000019855700 MolPort-001-903-733 Cn1c(=O)cc(n(c1=O)CCCCN1CCOCC1)C Cnc=O)ccnc6=O))CCCCNCCOCC6)))))))))))C InChI=1S/C14H23N3O3/c1-12-11-13(18)15(2)14(19)17(12)6-4-3-5-16-7-9-20-10-8-16/h11H,3-10H2,1-2H3 TZCIMTVWDHJLKQ-UHFFFAOYSA-N CC1CCC(CCCCC2CCCCC2)C(C)C1 OC1CCN(CCCCN2CCOCC2)C(O)N1 O=c1ccn(CCCCN2CCOCC2)c(=O)[nH]1 cn(C)c;c=O;CN(C)C;COC IMPPAT3_PHYID011405 CID_523023 1-Formyl-4-hydroxymethylcyclohexane 4-(hydroxymethyl)- cyclohexanecarboxaldehyde CID_523023 SCHEMBL2920338 MolPort-004-765-923 OCC1CCC(CC1)C=O OCCCCCCC6))C=O InChI=1S/C8H14O2/c9-5-7-1-2-8(6-10)4-3-7/h5,7-8,10H,1-4,6H2 ZMVNSYYBXALPII-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;CC=O IMPPAT3_PHYID011406 CID_536377 1-(4-Bromobutyl)-2-piperidinone n-[4-bromo-n-butyl]-2-piperidinone CID_536377 CHEBI:88062 ZINC000036949659 SCHEMBL7625589 BrCCCCN1CCCCC1=O BrCCCCNCCCCC6=O InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2 OBYSASJZICHTJD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCN1 O=C1CCCCN1 CBr;CC(=O)N(C)C IMPPAT3_PHYID011407 CID_38626 Nonahexacontanoic acid nonahexacontanoic acid|Nonahexacontanoic acid CID_38626 SCHEMBL1250108 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C69H138O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69(70)71/h2-68H2,1H3,(H,70,71) KTUPKHQFSAAMEE-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID011408 CID_538089 2-Butanone, 1-(2-furyl)-3-methyl- 1-(2-furanyl)-3-methyl-2-butanone CID_538089 SCHEMBL13546078 O=C(C(C)C)Cc1ccco1 O=CCC)C))Ccccco5 InChI=1S/C9H12O2/c1-7(2)9(10)6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3 RFSKZVYZNCOJCE-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(C)=O;coc IMPPAT3_PHYID011409 CID_68057 1,1,6-Trimethyltetralin ionene|1,1,6-trimethyltetralin CID_68057 CHEBI:87604 ZINC000091356164 B2ZN1K7W3Q SCHEMBL213183 MolPort-006-111-385 Cc1ccc2c(c1)CCCC2(C)C Ccccccc6)CCCC6C)C InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3 LTMQZVLXCLQPCT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID011410 CID_5365087 8-Hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one 8-hydroxy-2,2-dimethyl-8-phenyl-oct-5-en-3-one CID_5365087 OC(c1ccccc1)C/C=C/CC(=O)C(C)(C)C OCcccccc6))))))C/C=C/CC=O)CC)C)C InChI=1S/C16H22O2/c1-16(2,3)15(18)12-8-7-11-14(17)13-9-5-4-6-10-13/h4-10,14,17H,11-12H2,1-3H3/b8-7+ UJSDNXJAIYDNQB-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C/C;CC(C)=O IMPPAT3_PHYID011411 CID_102116911 3-Methoxy-D-homoestra-1,3,5(10),15-tetren-17a-one 3-methoxy-d-homoestra-1,3,5(10),15-tetren-17a-one CID_102116911 COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C=CCC2=O)C COcccccc6)CC[C@@H][C@@H]6CC[C@][C@H]6C=CCC6=O))))))C InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h3-4,7,9,12,16-18H,5-6,8,10-11H2,1-2H3/t16-,17-,18+,20+/m1/s1 PRAPLAVCWXQYIH-XSYGEPLQSA-N CC1CCCC2C1CCC1C3CCCCC3CCC21 OC1CCCC2C1CCC1C3CCCCC3CCC21 O=C1CC=CC2C1CCC1c3ccccc3CCC12 cOC;CC=CC;CC(=O)C IMPPAT3_PHYID011412 CID_5376501 Pyrrolidine-5-thione, 3,3-dimethyl-2-[5-(methylthio)-3,4-dihydro-2,3,3-trimethyl-2(2H)pyrrolyl]methylene- 3,3-dimethyl-2-[5-(methylthio )-3,4-dihydro-2,3,3-trimethyl-2(2h)pyrrolyl]methylene- pyrrolidine-5-thione CID_5376501 CSC1=NC(C(C1)(C)C)(C)/C=C/1\NC(=S)CC1(C)C CSC=NCCC5)C)C))C)/C=C\NC=S)CC\5C)C InChI=1S/C15H24N2S2/c1-13(2)8-11(18)16-10(13)7-15(5)14(3,4)9-12(17-15)19-6/h7H,8-9H2,1-6H3,(H,16,18)/b10-7- DEVKRQMTMRYYMJ-YFHOEESVSA-N CC1CCC(CC2CCCC2)C1 SC1CCC(CC2CCCN2)N1 S=C1CCC(=CC2CCC=N2)N1 CN=C(SC)C;C/C=C1/CCC(=S)N1 IMPPAT3_PHYID011413 CID_73879 Methyldiphenylphosphine methyl-diphenylphosphine CID_73879 ZINC000001606011 SCHEMBL40441 MolPort-003-928-464 CP(c1ccccc1)c1ccccc1 CPcccccc6))))))cccccc6 InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3 UJNZOIKQAUQOCN-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(PC2CCCCC2)CC1 c1ccc(Pc2ccccc2)cc1 cP(c)C IMPPAT3_PHYID011414 CID_563178 1-Benzyl-3,4,5-trimethyl-1H-pyrazole 1-benzyl-3,4,5-trimethyl-1h-pyrazole CID_563178 ZINC000040415117 SCHEMBL12281117 Cc1nn(c(c1C)C)Cc1ccccc1 Ccnncc5C))C))Ccccccc6 InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3 KDGAKYBYIHVBDF-UHFFFAOYSA-N C1CCC(CC2CCCC2)CC1 C1CCC(CN2CCCN2)CC1 c1ccc(Cn2cccn2)cc1 cnn(C)c IMPPAT3_PHYID011415 CID_620001 6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine 6-(2-formylhydrazino)-n,n-bis(isopropyl)-1,3,5-triazine-2,4-diamine CID_620001 O=CNNc1nc(NC(C)C)nc(n1)NC(C)C O=CNNcncNCC)C)))ncn6)NCC)C InChI=1S/C10H19N7O/c1-6(2)12-8-14-9(13-7(3)4)16-10(15-8)17-11-5-18/h5-7H,1-4H3,(H,11,18)(H3,12,13,14,15,16,17) BLEYQQMGXTVTNX-UHFFFAOYSA-N C1CCCCC1 C1NCNCN1 c1ncncn1 cNNC=O;cnc;cNC IMPPAT3_PHYID011416 CID_160254 Cryptotanshinone cryptotanshinone|Cryptotanshinone CID_160254 CHEMBL187460 CHEBI:149838 ZINC000002109876 5E9SXT166N SCHEMBL5940386 MolPort-002-507-503 C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C C[C@H]COC=C5C=O)C=O)cc6cccc6CCCC6C)C InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 GVKKJJOMQCNPGB-JTQLQIEISA-N CC1C(C)C2C3CCCCC3CCC2C2CCCC12 OC1C(O)C2C3CCCCC3CCC2C2OCCC12 O=C1C(=O)c2c(ccc3c2CCCC3)C2=C1CCO2 O=C1ccC2=C(CCO2)C1=O IMPPAT3_PHYID011417 CID_626608 Isocryptotanshinone isocryptotanshinone CID_626608 MolPort-039-339-236 CC1COC2=C1C(=O)c1c(C2=O)c2CCCC(c2cc1)(C)C CCCOC=C5C=O)ccC6=O))cCCCCc6cc%10)))C)C InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3 VUIHARLRBGHPEA-UHFFFAOYSA-N CC1C2CCCC2C(C)C2C3CCCCC3CCC12 OC1C2CCOC2C(O)C2C3CCCCC3CCC12 O=C1C2=C(OCC2)C(=O)c2c1ccc1c2CCCC1 O=C1ccC(=O)C2=C1CCO2 IMPPAT3_PHYID011418 CID_77728 2,6-Di-tert-butyl-4-chlorophenol 2,6-di-tert-butyl-4-chlorophenol CID_77728 ZINC000000395032 1Q5NLT427A SCHEMBL47579 MolPort-001-798-292 Clc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C Clcccccc6)CC)C)C)))O))CC)C)C InChI=1S/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3 WLQMYDWPKCQDPQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cCl;cO IMPPAT3_PHYID011419 CID_9603807 2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole 2-methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole CID_9603807 C=N/N=c/1\sc2c(n1C)cccc2Cl C=N/N=c\sccn\5C))cccc6Cl InChI=1S/C9H8ClN3S/c1-11-12-9-13(2)7-5-3-4-6(10)8(7)14-9/h3-5H,1H2,2H3/b12-9- KBIXAIUNORCLFE-XFXZXTDPSA-N CC1CC2CCCCC2C1 NC1NC2CCCCC2S1 N=c1[nH]c2ccccc2s1 C=N/N=c;csc;cn(C)c;cCl IMPPAT3_PHYID011420 CID_338713 6-Aminobenzo[g]quinoxaline-5,10-dione 6-aminobenzo(g) quinoxaline-5,10-dione CID_338713 SCHEMBL11402335 Nc1cccc2c1C(=O)c1nccnc1C2=O Ncccccc6C=O)cnccnc6C%10=O InChI=1S/C12H7N3O2/c13-7-3-1-2-6-8(7)12(17)10-9(11(6)16)14-4-5-15-10/h1-5H,13H2 KNIQIOWAIMJMLY-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2NCCNC12 O=C1c2ccccc2C(=O)c2nccnc21 cN;cC(=O)c;cnc IMPPAT3_PHYID011421 CID_622319 1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene 1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-tetradecahydrobenzo[b]fluoranthene CID_622319 C1CCC2C(C1)C1CCCc3c1c2cc1c3CCCC1 CCCCCC6)CCCCcc6c9ccc6CCCC6 InChI=1S/C20H26/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h12,15-16,18H,1-11H2 SLLFJULUXKBADI-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3C3CCCC2C31 C1CCC2C(C1)CC1C3CCCCC3C3CCCC2C31 c1c2c(c3c4c1C1CCCCC1C4CCC3)CCCC2 IMPPAT3_PHYID011422 CID_5363273 [(E)-8-methyltetradec-9-enyl] acetate e-8-methyl-9-tetradecen-1-ol acetate CID_5363273 SCHEMBL20506172 CCCC/C=C/C(CCCCCCCOC(=O)C)C CCCC/C=C/CCCCCCCCOC=O)C))))))))))C InChI=1S/C17H32O2/c1-4-5-6-10-13-16(2)14-11-8-7-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10+ XAIYESIBSJPKNQ-JLHYYAGUSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID011423 CID_570480 2,4-Benzylidene-d-glucose 2,4-benzylidene-d-glucose CID_570480 OCC(C1OC(OC(C1O)C=O)c1ccccc1)O OCCCOCOCC6O))C=O))))cccccc6)))))))))O InChI=1S/C13H16O6/c14-6-9(16)12-11(17)10(7-15)18-13(19-12)8-4-2-1-3-5-8/h1-5,7,9-14,16-17H,6H2 ROWVONBICVFYHB-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2OCCCO2)CC1 c1ccc(C2OCCCO2)cc1 CO;cC(OC)OC;CC=O IMPPAT3_PHYID011424 CID_626529 3-(2,6-Dimethoxyphenyl)-2-methyl-4(3H)-quinazolinone 3-(2,6-dimethoxyphenyl)-2-methyl-4(3h)-quinazolinone CID_626529 SCHEMBL1962867 COc1cccc(c1n1c(C)nc2c(c1=O)cccc2)OC COcccccc6ncC)nccc6=O))cccc6))))))))))OC InChI=1S/C17H16N2O3/c1-11-18-13-8-5-4-7-12(13)17(20)19(11)16-14(21-2)9-6-10-15(16)22-3/h4-10H,1-3H3 NYWYOMASDTXBQG-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C2CCCCC2NCN1C1CCCCC1 O=c1c2ccccc2ncn1-c1ccccc1 cOC;c-n(c)c;cnc;c=O IMPPAT3_PHYID011425 CID_137928 6-Methylindole 6-methyl-indole CID_137928 ZINC000002141020 QTM6OJZ56S SCHEMBL11994 MolPort-016-633-519 Cc1ccc2c(c1)[nH]cc2 Ccccccc6)[nH]cc5 InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 ONYNOPPOVKYGRS-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 c[nH]c IMPPAT3_PHYID011426 CID_628931 1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone 1-(2-thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone|1-(2-thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone CID_628931 C#CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1cccs1 C#CC=NNcccccc6[N+]=O)[O-]))))[N+]=O)[O-]))))))))ccccs5 InChI=1S/C13H8N4O4S/c1-2-10(13-4-3-7-22-13)14-15-11-6-5-9(16(18)19)8-12(11)17(20)21/h1,3-8,15H RVKOTONVDSZJBJ-UHFFFAOYSA-N C1CCC(CCCC2CCCC2)CC1 C1CCC(NNCC2CCCS2)CC1 C(=NNc1ccccc1)c1cccs1 C#CC(c)=NNc;c[N+](=O)[O-];csc IMPPAT3_PHYID011427 CID_6420727 Oxalic acid, 3,5-difluorophenyl undecyl ester 3,5-difluorophenyl undecyl ester oxalic acid CID_6420727 CCCCCCCCCCCOC(=O)C(=O)Oc1cc(F)cc(c1)F CCCCCCCCCCCOC=O)C=O)OcccF)ccc6)F InChI=1S/C19H26F2O4/c1-2-3-4-5-6-7-8-9-10-11-24-18(22)19(23)25-17-13-15(20)12-16(21)14-17/h12-14H,2-11H2,1H3 OTFUYBMXDPEDAX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(=O)C(=O)OC;cF IMPPAT3_PHYID011428 CID_17648 Thiocolchicine thiocolchicine CID_17648 CHEMBL18981 ZINC000005203255 47541468FI SCHEMBL43160 MolPort-006-114-646 COc1c2-c3ccc(c(=O)cc3[C@H](CCc2cc(c1OC)OC)NC(=O)C)SC COcc-ccccc=O)cc7[C@H]CCc%12ccc%16OC)))OC)))))))NC=O)C)))))))SC InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 CMEGANPVAXDBPL-INIZCTEOSA-N CC1CCCC2C(CCCC3CCCCC32)C1 OC1CCCC2C(CCCC3CCCCC32)C1 O=c1cccc2c(c1)CCCc1ccccc1-2 cOC;c=O;CC(=O)NC;cSC IMPPAT3_PHYID011429 CID_14779669 Heudelotine heudelotinone CID_14779669 ZINC000012153305 MolPort-035-705-814 Oc1cc2C=C3C=CC(=O)C([C@@H]3CCc2cc1C)(C)C OcccC=CC=CC=O)C[C@@H]6CCc%11cc%15C)))))))C)C InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1 CGDLYSDMNSOBAM-OAHLLOKOSA-N CC1CCC2CC3CCCCC3CCC2C1 OC1CCC2CC3CCCCC3CCC2C1 O=C1C=CC2=Cc3ccccc3CCC2C1 cO;cC=C1C=CC(=O)CC1 IMPPAT3_PHYID011430 CID_18646 2-Methoxyanthraquinone 2-methoxyanthraquinone CID_18646 CHEMBL2332985 ZINC000014442973 SCHEMBL222927 COc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 COcccccc6)C=O)ccC6=O))cccc6 InChI=1S/C15H10O3/c1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 APLQXUAECQNQFE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c IMPPAT3_PHYID011431 CID_175941 Curcusone A curcusone a CID_175941 CC(=C)C1CCC(=C)C2[C@H]1C=C(C)C(=O)C1=C2C(=O)[C@@H](C1)C CC=C)CCCC=C)C[C@H]6C=CC)C=O)C=C7C=O)[C@@H]C5)C InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15+,17?/m1/s1 YTEYTHRWXHJPKG-GJEMEMOUSA-N CC1CCC2CCCC(C)C2C2C(C)CCC12 CC1CCCC2CCC(O)C3CCC(O)C3C12 C=C1CCCC2C=CC(=O)C3=C(C(=O)CC3)C12 C=C(C)C;CC1=CCCC2=C(CCC2=O)C1=O IMPPAT3_PHYID011432 CID_175942 Curcusone C curcusone c CID_175942 CC(=C)C1CCC(=C)C2[C@H]1C=C(C)C(=O)C1=C2C(=O)[C@@](C1)(C)O CC=C)CCCC=C)C[C@H]6C=CC)C=O)C=C7C=O)[C@@]C5)C)O InChI=1S/C20H24O3/c1-10(2)13-7-6-11(3)16-14(13)8-12(4)18(21)15-9-20(5,23)19(22)17(15)16/h8,13-14,16,23H,1,3,6-7,9H2,2,4-5H3/t13?,14-,16?,20-/m0/s1 DBPPEQIYWCILTJ-DNUKQYJSSA-N CC1CCC2CCCC(C)C2C2C(C)CCC12 CC1CCCC2CCC(O)C3CCC(O)C3C12 C=C1CCCC2C=CC(=O)C3=C(C(=O)CC3)C12 C=C(C)C;CC1=CCCC2=C(CCC2=O)C1=O;CO IMPPAT3_PHYID011433 CID_6325446 Jatrophon jatrophone CID_6325446 CHEMBL2402276 CHEBI:6086 ZINC000008234256 C[C@H]1C=C2[C@@]3(C1)OC(=C(C3=O)C)CC(/C=C\C(=O)/C(=C\2)/C)(C)C C[C@H]C=C[C@@]C5)OC=CC5=O))C))CC/C=C\C=O)/C=C\%11)/C)))))C)C InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20+/m0/s1 MJNNONLDVCCGCA-NNFBGVLYSA-N CC1CCCCC2CC(C)C3(CCCC3CC1)C2 OC1CCCCC2CC(O)C3(CCCC3CC1)O2 O=C1C=CCCC2=CC(=O)C3(CCC=C3C=C1)O2 C/C=C\C(=O)/C(C)=C\C(=CC)C;CC1=C(C)C(=O)CO1 IMPPAT3_PHYID011434 CID_5281372 Jatrophatrione jatrophatrione|Jatrophatrione CID_5281372 CHEBI:6085 C[C@H]1C=C2[C@H](C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)/C(=C\2)/C)(C)C C[C@H]C=C[C@H]C5)C=O)[C@]C)C=O)CC[C@H]5CC=O)/C=C\%12)/C)))))C)C InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1 TYBGBKQPLBAYQG-CJIMKZOCSA-N CC1CCC2CCCC2C(C)C2C(C)CCC2C1 OC1CCC2CCCC2C(O)C2C(O)CCC2C1 O=C1C=CC2=CCCC2C(=O)C2C(=O)CCC2C1 CC(=O)/C(C)=C\C(=CC)C;CC(=O)C IMPPAT3_PHYID011435 CID_5476765 Hydroxyjatrophone hydroxyjatrophone|hydroxy jatrophone CID_5476765 C/C/1=C/C2=CC(CC32OC(=C(C3=O)C)CC(/C=C\C1=O)(C)C)(C)O C/C=C/C=CCCC5OC=CC5=O))C))CC/C=C\C\%14=O))))C)C)))))))C)O InChI=1S/C20H24O4/c1-12-8-14-9-19(5,23)11-20(14)17(22)13(2)16(24-20)10-18(3,4)7-6-15(12)21/h6-9,23H,10-11H2,1-5H3/b7-6-,12-8- NJYLTGCMNHNUHS-IJDSZTBYSA-N CC1CCCCC2CC(C)C3(CCCC3CC1)C2 OC1CCCCC2CC(O)C3(CCCC3CC1)O2 O=C1C=CCCC2=CC(=O)C3(CCC=C3C=C1)O2 CC=C(C)/C=C(/C)C(=O)/C=C\C;CC1=C(C)C(=O)CO1;CO IMPPAT3_PHYID011436 CID_100949515 Gadain gadain|Gadain CID_100949515 ZINC000013462926 O=C1OC[C@H](/C/1=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COC[C@H]/C/5=C/cccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6-/t14-/m1/s1 CMJGAYUQSLJSCR-IJENKCAZSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 c/C=C1/CCOC1=O;c1cOCO1 IMPPAT3_PHYID011437 CID_14213835 Prasanthaline prasanthaline|Prasanthaline CID_14213835 COc1cc(ccc1OC)CC(/C(=C/c1ccc2c(c1)OCO2)/COC(=O)C)COC(=O)C COcccccc6OC)))))CC/C=C/cccccc6)OCO5)))))))))/COC=O)C)))))COC=O)C InChI=1S/C25H28O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,10-12,20H,9,13-15H2,1-4H3/b21-10+ QBKCYLIJKLGCQD-UFFVCSGVSA-N C1CCC(CCCCC2CCC3CCCC3C2)CC1 C1CCC(CCCCC2CCC3OCOC3C2)CC1 C(=Cc1ccc2c(c1)OCO2)CCc1ccccc1 cOC;c/C=C(/C)C;c1cOCO1;COC(C)=O IMPPAT3_PHYID011438 CID_98477 Cephalotaxine,11-hydroxy alkaloid b CID_98477 COC1=CC23C(C1O)c1cc4OCOc4cc1C(CN3CCC2)O COC=CCCC5O))cccOCOc5cc9CCN%14CCC%17)))))O InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3 SZCHXNLVRKQEGO-UHFFFAOYSA-N C1CC2CC3CCC4CCCC45CCCC5C3CC2C1 C1CC2C3CC4OCOC4CC3CCN3CCCC23C1 C1=CC23CCCN2CCc2cc4c(cc2C3C1)OCO4 CC=C(OC)C;CO;c1cOCO1;CN(C)C IMPPAT3_PHYID011439 CID_285344 Alkaloid D alkaloid d CID_285344 SCHEMBL16252983 COC12OC3CN4[C@@](C1)([C@@H]([C@@H]2O)c1c3cc2c(c1)OCO2)CCC4 COCOCCN[C@@]C7)[C@@H][C@@H]8O))cc7cccc6)OCO5)))))))))CCC5 InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14?,15-,16+,17+,18?/m1/s1 KYTDBKDWDOVRLJ-FQBRJNOBSA-N C1CC2CC3C4CC5CC(C3CC2C1)C1(CCCC1C4)C5 C1CN2CC3OC4CC(C5CC6OCOC6CC35)C2(C1)C4 c1c2c(cc3c1C1CN4CCCC45CC(CC35)O1)OCO2 COC(C)(C)OC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID011440 CID_15923201 Jatrophenone jatrophenone CID_15923201 CC(=O)O[C@H]1[C@H](C)C[C@H]2/C/1=C/[C@H](C)C(=O)C[C@H](/C=C/[C@H](C2=O)C)C(=C)C CC=O)O[C@H][C@H]C)C[C@H]/C/5=C/[C@H]C)C=O)C[C@H]/C=C/[C@H]C%11=O))C))))C=C)C InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7+,19-9-/t13-,14+,15-,17+,18+,22+/m1/s1 XSEUJTRCOWEKGS-WVOWMOBTSA-N CC1CCCCCC(C)C2CCCC2CC1 OC1CCCCCC(O)C2CCCC2CC1 O=C1CC=C2CCCC2C(=O)CC=CCC1 CC(=O)OC;C/C=C(\C)C;CC(=O)C;C/C=C/C;C=C(C)C IMPPAT3_PHYID011441 CID_101437129 Japodagrone japodagrone CID_101437129 C[C@H]1CCC(C)(C)[C@@H]2CC[C@](/C=C/3\[C@](C1=O)(O)C=C(C3=O)C)(O2)C C[C@H]CCCC)C)[C@@H]CC[C@]/C=C\[C@]C%12=O))O)C=CC\5=O))C))))))O5)C InChI=1S/C20H28O4/c1-12-6-8-18(3,4)15-7-9-19(5,24-15)11-14-16(21)13(2)10-20(14,23)17(12)22/h10-12,15,23H,6-9H2,1-5H3/b14-11-/t12-,15-,19+,20+/m0/s1 DIFCOVWODQVBLT-BESYKYKSSA-N CC1CCCCC2CCC(C2)CC2C(C)CCC12 OC1CCCCC2CCC(CC3C(O)CCC13)O2 O=C1C=CC2C(=O)CCCCC3CCC(C=C12)O3 CC1=CC/C(=C\C)C1=O;CC(=O)C;CO;COC IMPPAT3_PHYID011442 CID_10724 1-Tetralone alpha-tetralone|α-tetralone CID_10724 CHEMBL193373 ZINC000003860775 6VT52A15HY SCHEMBL44545 MolPort-001-759-824 O=C1CCCc2c1cccc2 O=CCCCcc6cccc6 InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2 XHLHPRDBBAGVEG-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 cC(=O)C IMPPAT3_PHYID011443 CID_6398441 magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate chlorophyll a CID_6398441 COC(=O)[C@@H]1C2=c3c(C1=O)c(/c(=C/C1=[NH+]/C(=C\c4[n-]c(/C=C/5\[NH+]=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C)/C(=C1CC)C)/[n-]3)C.[Mg+2] COC=O)[C@@H]C=ccC5=O))c/c=C/C=[NH+]/C=C\c[n-]c/C=C\[NH+]=C%17[C@@H]CCC=O)OC/C=C/CCC[C@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))\C))))))))[C@@H]\5C)))))))cC)c5C=C))))))))/C=C5CC)))C))))))/[n-]5))C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p+1/b34-26+;/t32-,33+,37+,41+,51-;/m1./s1 ATNHDLDRLWWWCB-DEFWCSOQSA-O CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3 OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3 O=C1Cc2c3[nH+]c(cc4ccc(cc5[nH+]c(cc6cc1c2[n-]6)C=C5)[n-]4)CC3 COC(C)=O;cC(=O)C;c[nH+]c;c[n-]c;C/C=C(/C)C;cC=C;cC(C)=C(C)c;[Mg+2] IMPPAT3_PHYID011444 CID_13369486 (4S)-4,8-dihydroxytetralin-1-one (-)-regiolone|regiolone,(-)-|(-)-regiolone(4,8-dihydroxy-1-tetralone) CID_13369486 CHEMBL3318321 ZINC000013460027 SCHEMBL6281138 O[C@H]1CCC(=O)c2c1cccc2O O[C@H]CCC=O)cc6cccc6O InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1 ZXYYTDCENDYKBR-ZETCQYMHSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID011445 CAS_74413-19-7 Beta-hydroplumbagin beta-hydroplumbagin CC1CC(=O)c2c(C1=O)cccc2O CCCC=O)ccC6=O))cccc6O InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3 ALPCEXCHMFUSAN-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1CCC(=O)c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID011446 CID_329584 3,3'-Bisjuglone 3,3'-bisjuglone CID_329584 ZINC000001570586 O=C1C=C(C(=O)c2c1cccc2O)C1=CC(=O)c2c(C1=O)c(O)ccc2 O=CC=CC=O)cc6cccc6O))))))))C=CC=O)ccC6=O))cO)ccc6 InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H YSWLZVWSHJYBPI-UHFFFAOYSA-N CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1;cO IMPPAT3_PHYID011447 CID_5364448 2-Octene (e)-2-octene CID_5364448 CHEBI:88820 ZINC000001693961 G13G1YR8YW SCHEMBL35676 CCCCC/C=C/C CCCCC/C=C/C InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+ ILPBINAXDRFYPL-HWKANZROSA-N C/C=C/C IMPPAT3_PHYID011448 CID_8680 Sec-butylbenzene (1-methylpropyl)benzene CID_8680 CHEMBL27516 CHEBI:35097 B70I0RSX3J SCHEMBL136376 MolPort-003-927-517 CCC(c1ccccc1)C CCCcccccc6))))))C InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 ZJMWRROPUADPEA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID011449 CID_11903 1-Ethyl-2-methylbenzene 1-ethyl-2-methylbenzene CID_11903 CHEMBL364233 CHEBI:34276 ZINC000001598717 DBX00873SV SCHEMBL40576 MolPort-003-925-441 CCc1ccccc1C CCcccccc6C InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 HYFLWBNQFMXCPA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID011450 CID_8864 1,3-Diethylbenzene 1,3-diethylbenzene CID_8864 ZINC000001691006 ZM2X7I1G8Y SCHEMBL166894 MolPort-001-786-117 CCc1cccc(c1)CC CCcccccc6)CC InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 AFZZYIJIWUTJFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID011451 CID_10326 Indan indane CID_10326 CHEMBL370687 CHEBI:37911 ZINC000001680824 H9SCX043IG SCHEMBL9662 MolPort-001-759-960 C1Cc2c(C1)cccc2 CCccC5)cccc6 InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 PQNFLJBBNBOBRQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 c1ccc2c(c1)CCC2 IMPPAT3_PHYID011452 CID_10695 1,2,3,5-Tetramethylbenzene 1,2,3,5-tetramethylbenzene CID_10695 CHEMBL1797133 ZINC000001586393 0JBI5Y5A5Z SCHEMBL28951 Cc1cc(C)c(c(c1)C)C CcccC)ccc6)C))C InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 BFIMMTCNYPIMRN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID011453 CID_6561 Isobutyraldehyde 2-methyl-propanal|2-methylpropanal|isobutyral|Isobutyral|isobutylaldehyde (2-methylpropanal)|2-methyl propanal|isobutanal CID_6561 CHEMBL1404017 CHEBI:48943 ZINC000001866952 C42E28168L SCHEMBL2996 MolPort-001-787-562 O=CC(C)C O=CCC)C InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 AMIMRNSIRUDHCM-UHFFFAOYSA-N CC=O IMPPAT3_PHYID011454 CID_580057 5-Ethylcyclopentene-1-carbaldehyde 5-ethyl-1-formylcyclopentene CID_580057 SCHEMBL20981784 CCC1CCC=C1C=O CCCCCC=C5C=O InChI=1S/C8H12O/c1-2-7-4-3-5-8(7)6-9/h5-7H,2-4H2,1H3 BXRHTYIYAZHIHF-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC=C(C=O)C IMPPAT3_PHYID011455 CID_8452 Cyclopentanone cyclopentanone CID_8452 CHEMBL18620 CHEBI:16486 ZINC000000895304 220W81TN3S SCHEMBL19364 MolPort-000-871-991 O=C1CCCC1 O=CCCCC5 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 BGTOWKSIORTVQH-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C IMPPAT3_PHYID011456 CID_8028 Tetrahydrofuran tetrahydrofuran|tetrahydro furan CID_8028 CHEMBL276521 CHEBI:26911 ZINC000003593622 3N8FZZ6PY4 SCHEMBL479 MolPort-000-871-942 C1CCCO1 CCCCO5 InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 WYURNTSHIVDZCO-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC IMPPAT3_PHYID011457 CID_248934 4,5-Dimethyldihydrofuran-2(3h)-one 4,5-dimethyldihydro-2(3h)-furanone CID_248934 SCHEMBL364043 MolPort-028-750-286 O=C1OC(C(C1)C)C O=COCCC5)C))C InChI=1S/C6H10O2/c1-4-3-6(7)8-5(4)2/h4-5H,3H2,1-2H3 PXIPZIPSDBXFQR-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID011458 CID_92215 1,2-Epoxyheptane pentyloxirane CID_92215 SCHEMBL50924 MolPort-009-684-495 CCCCCC1CO1 CCCCCCCO3 InChI=1S/C7H14O/c1-2-3-4-5-7-6-8-7/h7H,2-6H2,1H3 NMOFYYYCFRVWBK-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1CO1 IMPPAT3_PHYID011459 CID_12489 2-Methyl-1H-pyrrole 2-methylpyrrole CID_12489 ZINC000001574399 486RY4814O SCHEMBL47202 MolPort-001-780-330 Cc1ccc[nH]1 Ccccc[nH]5 InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3 TVCXVUHHCUYLGX-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 c[nH]c IMPPAT3_PHYID011460 CID_90473021 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone cyclotrijuglone CID_90473021 ZINC000085974153 Oc1cccc2c1c(=O)c1c(c2=O)c2c(c3c1c(=O)c1c(c3=O)c(O)ccc1)c(=O)c1c(c2=O)c(O)ccc1 Occcccc6c=O)ccc6=O))cccc6c=O)ccc6=O))cO)ccc6)))))))))c=O)ccc6=O))cO)ccc6 InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H DNGCQXLPUZWYNB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1C1C(C)C3CCCCC3C(C)C1C1C(C)C3CCCCC3C(C)C21 OC1C2CCCCC2C(O)C2C1C1C(O)C3CCCCC3C(O)C1C1C(O)C3CCCCC3C(O)C21 O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 cO;c=O IMPPAT3_PHYID011461 CID_181804 Heterodendrin heterodendrin CID_181804 CHEBI:5687 OC[C@H]1O[C@@H](O[C@@H](C(C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CC)C))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1 CQWWASNOGSDPRL-MPVQUNCYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID011462 CID_101590860 Rugosin C rugosin c CID_101590860 O=C1OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(c(c3)O)O)[C@H]3[C@H]([C@@H]2OC(=O)c2c(-c4c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1-c1c(O3)cc(O)c(c1O)O)O)O O=COC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)cc-cc%15ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccO%13)ccO)cc6O))O)))))))O))O InChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1 YUGQNXZWZNNEHF-XKKQMMHGSA-N CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3CC12)C1CCCCC1 OC(OC1OC2COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3OC12)C1CCCCC1 O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4)ccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3OC12)c1ccccc1 cC(=O)OC;cC(=O)O[C@@H](C)OC;cO;cOc;cC(=O)O;cOC IMPPAT3_PHYID011463 CID_10821969 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone 2,3-dimethyl-5-hydroxy-1,4-naphthoquinone CID_10821969 CHEBI:173556 ZINC000014448051 SCHEMBL5793791 O=C1C(=C(C)C(=O)c2c1cccc2O)C O=CC=CC)C=O)cc6cccc6O)))))))))C InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3 WBPHCLSNRLPSPK-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=C(C)C(=O)ccC1=O;cO IMPPAT3_PHYID011464 CID_100801 5-Ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol effusol CID_100801 CHEMBL205119 ZINC000001588038 S436Y000RU SCHEMBL23268430 MolPort-042-624-482 C=Cc1cc(O)cc2c1-c1ccc(c(c1CC2)C)O C=CcccO)ccc6-cccccc6CC%10)))C))O InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3 GEXAPRXWKRZPCK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cC=C;cO IMPPAT3_PHYID011465 CID_72740 Juncusol juncusol CID_72740 CHEMBL38650 ZINC000001755832 6T481HU7OI SCHEMBL10477036 MolPort-044-562-377 C=Cc1c(C)c(O)cc2c1-c1ccc(c(c1CC2)C)O C=CccC)cO)ccc6-cccccc6CC%10)))C))O InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3 XNVMKPYDOHZJLR-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cC=C;cO IMPPAT3_PHYID011466 CID_70194280 Dihydrodibenzoxepin dihydrodibenzoxepin CID_70194280 SCHEMBL7806949 C1C=CC2=C(C1)c1ccccc1C=CO2 CC=CC=CC6)cccccc6C=CO%11 InChI=1S/C14H12O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-2,4-6,8-10H,3,7H2 ADIKNYZEPZONQL-UHFFFAOYSA-N C1CCC2C(C1)CCCC1CCCCC12 C1CCC2C(C1)CCOC1CCCCC12 C1=CC2=C(CC1)c1ccccc1C=CO2 C1=COC2=C(cc1)CCC=C2 IMPPAT3_PHYID011467 CAS_29050-33-7 Delta4-carene delta4-carene|delta-4-carene CC1C=CC2C(C1)C2(C)C CCC=CCCC6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3 LGNSZMLHOYDATP-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=CC IMPPAT3_PHYID011468 CID_191055 (3s,4r)-4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexanone geijerone|geigerone CID_191055 C=C[C@@]1(C)CCC(=O)C[C@H]1C(=C)C C=C[C@@]C)CCC=O)C[C@H]6C=C)C InChI=1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3/t11-,12-/m0/s1 TYUCDLXRFGFSBR-RYUDHWBXSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=CC;CC(=O)C;C=C(C)C IMPPAT3_PHYID011469 CID_2724705 Levoglucosan glucosan CID_2724705 CHEMBL3138649 CHEBI:30997 ZINC000003881595 5132N17FSD SCHEMBL195289 MolPort-002-507-094 O[C@H]1[C@H](O)[C@H]2CO[C@@H]([C@@H]1O)O2 O[C@H][C@H]O)[C@H]CO[C@@H][C@@H]7O))O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 TWNIBLMWSKIRAT-VFUOTHLCSA-N C1CC2CCC(C1)C2 C1CC2COC(C1)O2 C1CC2COC(C1)O2 CO;C[C@@H]1OCCO1 IMPPAT3_PHYID011470 CID_21589937 Junipercomnoside A junipercomnoside a CID_21589937 OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OCCCccc[C@H]CO))[C@H]Oc5cc9)O))))cccccc6)OC)))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3/t15-,17+,20-,21+,22+,24-/m0/s1 QDWGYCCSJIYJAE-MIUOABQOSA-N C1CCC(CC2CCC(C3CC4CCCCC4C3)CC2)CC1 C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1 c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2 CO;cOC;cO;cO[C@@H](C)OC IMPPAT3_PHYID011471 CID_21589938 Junipercomnoside B junipercomnoside b CID_21589938 ZINC000255287524 OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCcccOC))ccc6)[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H]O5)cccccc6)OC)))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H44O15/c1-14-23(35)25(37)27(39)32(45-14)44-13-18-17-9-15(5-4-8-43-31-28(40)26(38)24(36)22(12-33)46-31)10-21(42-3)30(17)47-29(18)16-6-7-19(34)20(11-16)41-2/h6-7,9-11,14,18,22-29,31-40H,4-5,8,12-13H2,1-3H3/t14-,18-,22+,23-,24+,25+,26-,27+,28+,29+,31+,32+/m0/s1 ZPDRCPKBKAFAQJ-HOUMTNNSSA-N C1CCC(CCCCC2CCC3CC(C4CCCCC4)C(CCC4CCCCC4)C3C2)CC1 C1CCC(C2OC3CCC(CCCOC4CCCCO4)CC3C2COC2CCCCO2)CC1 c1ccc(C2Oc3ccc(CCCOC4CCCCO4)cc3C2COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID011472 CID_3496888 Methyl 16-hydroxyhexadecanoate juniperene CID_3496888 SCHEMBL1245383 OCCCCCCCCCCCCCCCC(=O)OC OCCCCCCCCCCCCCCCC=O)OC InChI=1S/C17H34O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h18H,2-16H2,1H3 AOTMRIXFFOGWDT-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID011473 CAS_82800-42-8 Juniperin juniperin CC=C(C(=O)OC1[C@H]2C(=C)C(=O)O[C@@H]1[C@]([C@H]([C@H]2OC(=O)C(O)(C)C)C(=C)C=O)(C)[C@@H]1CO1)C CC=CC=O)OC[C@H]C=C)C=O)O[C@@H]6[C@][C@H][C@H]8OC=O)CO)C)C)))))C=C)C=O))))C)[C@@H]CO3))))))))))))C InChI=1S/C24H30O9/c1-8-11(2)20(26)31-18-15-13(4)21(27)33-19(18)24(7,14-10-30-14)16(12(3)9-25)17(15)32-22(28)23(5,6)29/h8-9,14-19,29H,3-4,10H2,1-2,5-7H3/t14-,15-,16-,17-,18?,19-,24+/m0/s1 YZLKUFINTXKIJN-RBLCXZGFSA-N CC1CC2CC(CCC2C2CC2)C1C CC1C2CCC(C3CO3)C(C2)OC1O C=C1C(=O)OC2CC1CCC2C1CO1 CC=C(C)C(=O)OC;C=C(C)C(=O)OC;CC(=O)OC;CO;C=C(C)C=O;C[C@@H]1CO1 IMPPAT3_PHYID011474 CID_10425234 (+)-Epigallocatechin (+)-epigallocatechin CID_10425234 CHEMBL130415 CHEBI:71227 ZINC000003870339 SCHEMBL1972938 MolPort-001-740-311 Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O OcccO[C@@H]cccO)ccc6)O))O)))))[C@H]Cc6cc%10)O))))O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1 XMOCLSLCDHWDHP-WFASDCNBSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID011475 CID_65289 4-Acetyl-1,4-dimethyl-1-cyclohexene 1,4-dimethyl-cyclohex-1-yl-methyl-ketone|1,4-dimethyl-cyclohex-3-enyl-methyl-ketone|4-acetyl-1,4-dimethyl-1-cyclohexene|1-(1,4-dimethyl-3-cyclohexen-1-yl) ethanone|4-Acetyl-1,4-dimethyl-1-cyclohexene CID_65289 CHEBI:171953 US73ACJ84D SCHEMBL3505753 CC1=CCC(CC1)(C)C(=O)C CC=CCCCC6))C)C=O)C InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3 BIUSXTISNNLMOR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID011476 CID_16656318 trans-Myrtanyl acetate trans-myrtanol cetate|trans-myrtanyl acetate CID_16656318 ZINC000000388669 CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C CC=O)OC[C@H]CC[C@H]C[C@@H]6C4C)C InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m1/s1 UWHRPSXEBAXLDR-VWYCJHECSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 COC(C)=O IMPPAT3_PHYID011477 CID_524255 Sabinene hydrate acetate sabinene hydrate acetate CID_524255 SCHEMBL4915973 CC(=O)OC1(C)CCC2(C1C2)C(C)C CC=O)OCC)CCCC5C3))CC)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3 MYCFGFMJUUNKBN-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 COC(C)=O IMPPAT3_PHYID011478 CID_11735993 Linalool oxide acetate (trans) Linalool oxide acetate (trans) CID_11735993 C=C[C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C C=C[C@@]C)CC[C@@H]O5)COC=O)C)))C)C InChI=1S/C12H20O3/c1-6-12(5)8-7-10(15-12)11(3,4)14-9(2)13/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1 PZMSWQCFPOWCEC-PWSUYJOCSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;COC(C)=O IMPPAT3_PHYID011479 CID_44258420 Scutellarein 6-xyloside 6-o-beta-d-xylopyranoside-4,5,6,7-tetrahydroxyflavone CID_44258420 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O Occcccc6))ccc=O)cco6)cccc6O))O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18?,20+/m1/s1 SMAOYVRZZNEFSX-GBZRXNQRSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 cO;c=O;coc;cO[C@@H](C)OC;CO IMPPAT3_PHYID011480 CID_9942192 Junionone junionone CID_9942192 CC(=O)/C=C/[C@@H]1CCC1(C)C CC=O)/C=C/[C@@H]CCC4C)C InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+/t9-/m1/s1 HTLAJCAGSLWZJN-XNPJLODASA-N C1CCC1 C1CCC1 C1CCC1 CC(=O)/C=C/C IMPPAT3_PHYID011481 CID_101664401 ent-rosadiene ent-rosadiene|ent-rosadiene CID_101664401 C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCCC1(C)C)C C=C[C@@]C)CC[C@][C@H]C6)CC=C[C@@H]6CCCC6C)C))))))))))C InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19-,20-/m0/s1 BAIWMJSLFJWAQP-UHMOLFJZSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C IMPPAT3_PHYID011482 CID_91741017 (4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one abieta-7,13-dien-3-one|abieta-7,13-diene-3-one CID_91741017 ZINC000034551121 CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC(=O)C3(C)C)C CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))C InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1 BOPYLVIBVAFZAH-ABSDTBQOSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCCC32)C1 O=C1CCC2C(CC=C3C=CCCC32)C1 CC=C(C)C=C(C)C;CC(=O)C IMPPAT3_PHYID011483 CID_44133604 Junipegenin C junipegenin c|Junipegenin C CID_44133604 ZINC000014437438 COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC COcccccc6OC)))OC))))ccoccc6=O))cO)ccc6)O))OC InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)19(13)26-4)10-8-27-12-7-11(20)18(25-3)17(22)15(12)16(10)21/h5-8,20,22H,1-4H3 GNGPPTXVHWEWBQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID011484 CID_22236753 1,3,6,10-Dodecatetraene 1,3,6,10-dodecatetraene CID_22236753 SCHEMBL4929453 C/C=C/CC/C=C/C/C=C/C=C C/C=C/CC/C=C/C/C=C/C=C InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-7,11-12H,1,8-10H2,2H3/b6-4+,7-5+,12-11+ ATGMONWNTWAVCU-SJZBDCFKSA-N C/C=C/C;C=C/C=C/C IMPPAT3_PHYID011485 CID_91748908 1,6-Germacradien-5-ol 1,6-germacradien-5-ol CID_91748908 C/C/1=C/CC(C(C)C)C(/C=C(\CCC1)/C)O C/C=C/CCCC)C))C/C=C\CCC\%10)))/C)))O InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10-11,14-16H,5-7,9H2,1-4H3/b12-8-,13-10- JZGKKDAVPHTIQS-KDVDBFTISA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCC=CCCC1 C/C=C(/C)C;CO IMPPAT3_PHYID011486 CID_13918869 Isocedrolic acid isocedrolic acid|Isocedrolic acid CID_13918869 ZINC000085840229 OC(=O)[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O OC=O)[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)C7C)C)))C)O InChI=1S/C15H24O3/c1-13(2)10-5-4-9(12(16)17)15(10)7-6-14(3,18)11(13)8-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,14+,15-/m0/s1 FRJSLEWOWKLZSF-LNNJMGJISA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CC(=O)O;CO IMPPAT3_PHYID011487 CID_566139 8,14-Cedranoxide 8,14-cedranoxide CID_566139 CC1CCC2C31CCC1(C(C3)C2(C)CO1)C CCCCCC5CCCCC6)C7C)CO5))))C InChI=1S/C15H24O/c1-10-4-5-11-13(2)9-16-14(3)6-7-15(10,11)8-12(13)14/h10-12H,4-9H2,1-3H3 WHMSWWROVUQISG-UHFFFAOYSA-N C1CC2C3CCC4CCC2(C1)CC43 C1CC2C3COC4CCC2(C1)CC43 C1CC2C3COC4CCC2(C1)CC43 COC IMPPAT3_PHYID011488 CID_13648247 beta-Chamigrenic acid beta-chamigrenic acid CID_13648247 OC(=O)C1=CC[C@]2(CC1)C(=C)CCCC2(C)C OC=O)C=CC[C@]CC6))C=C)CCCC6C)C InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)/t15-/m0/s1 TYVCBWCQQAMFRG-HNNXBMFYSA-N CC1CCCCC12CCCCC2 CC1CCCCC12CCCCC2 C=C1CCCCC12CC=CCC2 CC=C(C(=O)O)C;C=C(C)C IMPPAT3_PHYID011489 CID_101593499 Cedrolic acid cedrolic acid CID_101593499 ZINC000238758682 C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)[C@]2(C)C(=O)O)(C)O C[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)[C@]7C)C=O)O))))C)O InChI=1S/C15H24O3/c1-9-4-5-10-14(3,12(16)17)11-8-15(9,10)7-6-13(11,2)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,13-,14-,15+/m1/s1 FCNHCYIIJBAGAO-BIDNSIISSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO;CC(=O)O IMPPAT3_PHYID011490 CID_12310495 Hinokiic acid hinokiic acid CID_12310495 OC(=O)C1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C OC=O)C=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17)/t11-,14-,15-/m0/s1 QATLFHOGPLMQHU-CQDKDKBSSA-N C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 C1=CC2CC23CCCCC3C1 CC=C(C(=O)O)C IMPPAT3_PHYID011491 CID_594578 Procerin procerin CID_594578 GE92PBK71X SCHEMBL5437835 CC(=CCc1ccc(c(=O)cc1C(=C)C)O)C CC=CCccccc=O)cc7C=C)C)))))O)))))))C InChI=1S/C15H18O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9H,3,6H2,1-2,4H3,(H,16,17) JGONUWOERJCFMF-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 CC=C(C)C;c=O;cC(=C)C;cO IMPPAT3_PHYID011492 CID_44566708 8alpha-Acetoxyelemol 8alpha-acetoxyelemol|8α-acetoxyelemol|8-α-acetoxyelemol|8alpha-Acetoxyelemol CID_44566708 CHEMBL500608 ZINC000033952723 C=C[C@@]1(C)C[C@@H](OC(=O)C)[C@@H](C[C@@H]1C(=C)C)C(O)(C)C C=C[C@@]C)C[C@@H]OC=O)C)))[C@@H]C[C@@H]6C=C)C))))CO)C)C InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m1/s1 OVOINWQJBHVFGP-ANQUJSFKSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;CC(=O)OC;C=C(C)C;CO IMPPAT3_PHYID011493 CID_484444 (4aS,10aS)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 7-oxototarol CID_484444 ZINC000005963319 O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c(C(C)C)c(O)cc2)C O=CC[C@H]CC)C)CCC[C@@]6cc%10cCC)C))cO)cc6))))))C InChI=1S/C20H28O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1 AYKJSPZJUSBRBO-OXJNMPFZSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cC(=O)C;cO IMPPAT3_PHYID011494 CID_442929 Vasicine l-peganine|peganine|vasicine|Peganine|vasicine|Vasicine|vasicine (peganine)|vasicine(peganine) CID_442929 CHEMBL1456364 CHEBI:7949 ZINC000018286095 MolPort-002-506-916 O[C@@H]1CCN2C1=Nc1ccccc1C2 O[C@@H]CCNC5=Ncccccc6C%10 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1 YIICVSCAKJMMDJ-SNVBAGLBSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3CCCN3CC2C1 c1ccc2c(c1)CN1CCCC1=N2 CO;cN=C(C)N(C)C IMPPAT3_PHYID011495 CID_442934 Vasicinol vasicinol|Vasicinol|vasicinol (6-hydroxy vasicine) CID_442934 CHEBI:9935 ZINC000100406453 MolPort-039-338-151 Oc1ccc2c(c1)CN1C(=N2)[C@H](CC1)O Occcccc6)CNC=N6)[C@H]CC5))O InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1 WEFMOGRHGUPGMA-JTQLQIEISA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3CCCN3CC2C1 c1ccc2c(c1)CN1CCCC1=N2 cO;cN=C(C)N(C)C;CO IMPPAT3_PHYID011496 CID_157315 2,3-Dihydro-3-hydroxypyrrolo(2,1-b)quinazolin-9(1H)-one hydrochloride vasicinone hydrochloride CID_157315 OC1CCn2c1nc1ccccc1c2=O.Cl OCCCnc5ncccccc6c%10=O.Cl InChI=1S/C11H10N2O2.ClH/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15;/h1-4,9,14H,5-6H2;1H OTGHVLOXEXHAKU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2CCCN21 O=c1c2ccccc2nc2n1CCC2 CO;cn(c)C;cnc;c=O;Cl IMPPAT3_PHYID011497 CID_626005 Benzenamine, N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)- vasicoline|Vasicoline CID_626005 CN(c1ccccc1C1CCN2C1=Nc1ccccc1C2)C CNcccccc6CCCNC5=Ncccccc6C%10)))))))))))))))))))C InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3 SAEPCOKFKLLTED-UHFFFAOYSA-N C1CCC(C2CCC3CC4CCCCC4CC32)CC1 C1CCC(C2CCN3CC4CCCCC4NC23)CC1 c1ccc(C2CCN3Cc4ccccc4N=C23)cc1 cN(C)C;cN=C(C)N(C)C IMPPAT3_PHYID011498 CID_627712 Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro- vasicolinone|Vasicolinone CID_627712 CN(c1ccccc1C1CCn2c1nc1ccccc1c2=O)C CNcccccc6CCCnc5ncccccc6c%10=O))))))))))))))))))))C InChI=1S/C19H19N3O/c1-21(2)17-10-6-4-7-13(17)14-11-12-22-18(14)20-16-9-5-3-8-15(16)19(22)23/h3-10,14H,11-12H2,1-2H3 ADHMTMIOMYKZHH-UHFFFAOYSA-N CC1C2CCCCC2CC2C(C3CCCCC3)CCC12 OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 O=c1c2ccccc2nc2n1CCC2c1ccccc1 cN(C)C;c=O;cn(c)C;cnc IMPPAT3_PHYID011499 CID_68261 Deoxyvasicinone deoxyvascinone|deoxyvasicinone|deoxyvasicinone|Deoxyvasicinone CID_68261 CHEMBL456881 CHEBI:4435 ZINC000000226366 SCHEMBL864139 MolPort-000-489-741 O=c1c2ccccc2nc2n1CCC2 O=ccccccc6ncn%10CCC5 InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2 VARHXCYGZKSOOO-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2CCCN21 O=c1c2ccccc2nc2n1CCC2 c=O;cnc;cn(c)C IMPPAT3_PHYID011500 CID_158720 Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)- vasicinolone|Vasicinolone|vasicinolone CID_158720 CHEMBL4205756 ZINC000014827650 MolPort-023-278-984 Oc1ccc2c(c1)c(=O)n1c(n2)[C@H](CC1)O Occcccc6)c=O)ncn6)[C@H]CC5))O InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1 MKNHUAILAQZBTQ-VIFPVBQESA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2CCCN21 O=c1c2ccccc2nc2n1CCC2 cO;c=O;cn(c)C;cnc;CO IMPPAT3_PHYID011501 CID_92470596 Vasicol vasicol|Vasicol CID_92470596 CHEMBL4214172 O=C1[C@H](O)CCN1Cc1ccccc1N O=C[C@H]O)CCN5Ccccccc6N InChI=1S/C11H14N2O2/c12-9-4-2-1-3-8(9)7-13-6-5-10(14)11(13)15/h1-4,10,14H,5-7,12H2/t10-/m1/s1 RMYSBMSWMABVQT-SNVBAGLBSA-N CC1CCCC1CC1CCCCC1 OC1CCCN1CC1CCCCC1 O=C1CCCN1Cc1ccccc1 CN(C)C(=O)C;CO;cN IMPPAT3_PHYID011502 CID_85683337 29-Methyl-1-triacontanol 29-methyltriacontan-1-ol CID_85683337 ZINC000014593771 OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C31H64O/c1-31(2)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h31-32H,3-30H2,1-2H3 RNWSUAZSSFTLEA-UHFFFAOYSA-N CO IMPPAT3_PHYID011503 CID_5316460 Methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate adhatodine CID_5316460 COC(=O)c1cc(ccc1NC)C1CCN2C1=Nc1ccccc1C2 COC=O)cccccc6NC)))))CCCNC5=Ncccccc6C%10 InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3 UYHHGHQLVKQIQK-UHFFFAOYSA-N C1CCC(C2CCC3CC4CCCCC4CC32)CC1 C1CCC(C2CCN3CC4CCCCC4NC23)CC1 c1ccc(C2CCN3Cc4ccccc4N=C23)cc1 cC(=O)OC;cNC;cN=C(C)N(C)C IMPPAT3_PHYID011504 CID_442884 Anisotine anisotine|anisotine CID_442884 CHEBI:2738 COC(=O)c1cc(ccc1NC)C1CCn2c1nc1ccccc1c2=O COC=O)cccccc6NC)))))CCCnc5ncccccc6c%10=O InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3 FZKRWTVMKFSFSG-UHFFFAOYSA-N CC1C2CCCCC2CC2C(C3CCCCC3)CCC12 OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 O=c1c2ccccc2nc2n1CCC2c1ccccc1 cC(=O)OC;cNC;cn(c)C;cnc;c=O IMPPAT3_PHYID011505 CID_6857762 2',4'-Dihydroxychalcone 4'-glucoside 2',4-dihydroxychalcone-4-glucoside CID_6857762 CHEMBL3039237 OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17-,18-,19+,20-,21-/m1/s1 SYDNPHFWTKACIZ-QXUFBKIYSA-N CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID011506 CID_5372174 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one α-isomethylionone|α-cetone|3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one CID_5372174 CHEMBL3183353 9XP4LC555B SCHEMBL160940 MolPort-000-145-914 CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C CC=CCCCC6/C=C/C=O)C))\C))))C)C InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ JRJBVWJSTHECJK-PKNBQFBNSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C(\C)C(C)=O IMPPAT3_PHYID011507 CID_1449 17-Octadecynoic acid 17-octadecynoic acid CID_1449 CHEMBL182310 CHEBI:142447 ZINC000003870662 SCHEMBL979048 MolPort-003-959-112 C#CCCCCCCCCCCCCCCCC(=O)O C#CCCCCCCCCCCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20) DZIILFGADWDKMF-UHFFFAOYSA-N C#CC;CC(=O)O IMPPAT3_PHYID011508 CID_5365016 5-Octadecenal 5-octadecenal CID_5365016 CCCCCCCCCCCC/C=C/CCCC=O CCCCCCCCCCCC/C=C/CCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h13-14,18H,2-12,15-17H2,1H3/b14-13+ MCCQBYWXEBKFOS-BUHFOSPRSA-N CC=O;C/C=C/C IMPPAT3_PHYID011509 CID_101995827 Desmethoxyaniflorine desmethoxyaniflorine CID_101995827 ZINC000013360819 CN(c1ccccc1[C@]1(O)CCn2c1nc1ccccc1c2=O)C CNcccccc6[C@]O)CCnc5ncccccc6c%10=O))))))))))))))))))))C InChI=1S/C19H19N3O2/c1-21(2)16-10-6-4-8-14(16)19(24)11-12-22-17(23)13-7-3-5-9-15(13)20-18(19)22/h3-10,24H,11-12H2,1-2H3/t19-/m1/s1 MVNPGYCURAKAPD-LJQANCHMSA-N CC1C2CCCCC2CC2C(C3CCCCC3)CCC12 OC1C2CCCCC2NC2C(C3CCCCC3)CCN12 O=c1c2ccccc2nc2n1CCC2c1ccccc1 cN(C)C;CO;cn(c)C;cnc;c=O IMPPAT3_PHYID011510 CID_101995828 7-Methoxyvasicinone 7-methoxyvasicinone CID_101995828 ZINC000146832004 COc1ccc2c(c1)c(=O)n1c(n2)[C@@H](CC1)O COcccccc6)c=O)ncn6)[C@@H]CC5))O InChI=1S/C12H12N2O3/c1-17-7-2-3-9-8(6-7)12(16)14-5-4-10(15)11(14)13-9/h2-3,6,10,15H,4-5H2,1H3/t10-/m1/s1 MLGIKNSFMKMAAB-SNVBAGLBSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2CCCN21 O=c1c2ccccc2nc2n1CCC2 cOC;c=O;cn(c)C;cnc;CO IMPPAT3_PHYID011511 CID_9210 Quinazoline quinazoline|quinazolines CID_9210 CHEMBL301359 CHEBI:36621 ZINC000000160344 UB9QUR18NL SCHEMBL5920 MolPort-001-763-720 c1ccc2c(c1)ncnc2 cccccc6)ncnc6 InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H JWVCLYRUEFBMGU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCNCC2C1 c1ccc2ncncc2c1 cnc IMPPAT3_PHYID011512 CID_9997066 Vasnetine vasnetine CID_9997066 COC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O COC=O)cccccc6NCCCnc5ncccccc6c%10=O InChI=1S/C19H17N3O3/c1-25-19(24)13-7-3-5-9-15(13)20-16-10-11-22-17(16)21-14-8-4-2-6-12(14)18(22)23/h2-9,16,20H,10-11H2,1H3 XROLSYQINIGIQK-UHFFFAOYSA-N CC1C2CCCCC2CC2C(CC3CCCCC3)CCC12 OC1C2CCCCC2NC2C(NC3CCCCC3)CCN12 O=c1c2ccccc2nc2n1CCC2Nc1ccccc1 cC(=O)OC;cNC;cn(c)C;cnc;c=O IMPPAT3_PHYID011513 CID_21576272 Jusbetonin jusbetonin CID_21576272 ZINC000197204536 OC[C@H]1O[C@@H](Oc2cccc3c2[nH]c2c3nc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6[nH]cc5nccc6)cccc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20N2O6/c24-9-15-18(25)19(26)20(27)21(29-15)28-14-7-3-5-11-16-13(23-17(11)14)8-10-4-1-2-6-12(10)22-16/h1-8,15,18-21,23-27H,9H2/t15-,18-,19+,20-,21-/m1/s1 SRDJZKPJNJDIHB-CMWLGVBASA-N C1CCC(CC2CCCC3C4CC5CCCCC5CC4CC23)CC1 C1CCC(OC2CCCC3C4NC5CCCCC5CC4NC23)OC1 c1ccc2nc3c(cc2c1)[nH]c1c(OC2CCCCO2)cccc13 CO;cO[C@@H](C)OC;c[nH]c;cnc IMPPAT3_PHYID011514 CID_443016 Prostalidin A prostalidin a|Prostalidin A|prostalidin-a CID_443016 CHEBI:8522 COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O COccOCOc5ccc9ccC=O)OCc5c9cccOCOc5cc9O InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3 SPDGJRPFXFRCMO-UHFFFAOYSA-N CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 cOC;c1cOCO1;cC(=O)OC;cO IMPPAT3_PHYID011515 CID_122805 Retrochinensin retrochinensin|Retrochinensin CID_122805 CHEMBL440125 FPB7483LCY COc1cc(ccc1OC)c1c2COC(=O)c2cc2c1cc1OCOc1c2 COcccccc6OC)))))ccCOC=O)c5ccc9ccOCOc5c9 InChI=1S/C21H16O6/c1-23-16-4-3-11(6-17(16)24-2)20-13-8-19-18(26-10-27-19)7-12(13)5-14-15(20)9-25-21(14)22/h3-8H,9-10H2,1-2H3 YYPFAIGJJDNPII-UHFFFAOYSA-N CC1CCC2C1CC1CC3CCCC3CC1C2C1CCCCC1 OC1OCC2C1CC1CC3OCOC3CC1C2C1CCCCC1 O=C1OCc2c1cc1cc3c(cc1c2-c1ccccc1)OCO3 cOC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID011516 CID_363128 Justicidin E justicidin e|Justicidin E|justicidin-e CID_363128 CHEMBL304236 ZINC000000005988 B41555M19R SCHEMBL7659399 O=C1OCc2c1cc1cc3OCOc3cc1c2c1ccc2c(c1)OCO2 O=COCcc5ccccOCOc5cc9c%13cccccc6)OCO5 InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2 VSMWRDYVLPCABE-UHFFFAOYSA-N CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 cC(=O)OC;c1cOCO1 IMPPAT3_PHYID011517 CID_133561836 4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol medioresinol CID_133561836 ZINC000238774250 MolPort-047-585-242 COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O COcccccc6O))))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccOC))ccc6)OC)))O InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m1/s1 VJOBNGRIBLNUKN-HANNOOJCSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID011518 CID_101746 Sesamolin (+)-sesamolin|sesamolin|2-(3,4-methylenedioxyphenoxy)-6(3,4-methylenedioxyphenyl)-cis-3 7-dioxabicyclo-(3.3.0)-octane (sesamolin)|2-(3,4-methylenedioxyphenoxy)-6(3,4-methylenedioxyphenyl)-cis-3 7-dioxabicyclo-(3.3.0)-octane (sesamolin)|Sesamolin CID_101746 CHEMBL2059646 CHEBI:175751 ZINC000006094187 7A90TJ149G SCHEMBL163696 MolPort-020-005-858 C1Oc2c(O1)cc(cc2)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COccO5)cccc6))O[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 ZZMNWJVJUKMZJY-AFHBHXEDSA-N C1CC2CCC(CC3CCC4C3CCC4C3CCC4CCCC4C3)CC2C1 C1OC2CCC(OC3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1OC1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 c1cOCO1;cO[C@H](C)OC;COC IMPPAT3_PHYID011519 CID_12334306 2-(Methoxymethyl)aniline 2-amino-benzyl-alcohol-o-methyl-ether CID_12334306 ZINC000013346815 SCHEMBL1720477 MolPort-004-320-147 COCc1ccccc1N COCcccccc6N InChI=1S/C8H11NO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3 ZHERWZMAGGWSIX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cN IMPPAT3_PHYID011520 CID_21439 2-Aminobenzyl alcohol 2-(2'-aminobenzylamino)-benzyl-alcohol|2-amino-benzyl-alcohol|2-aminobenzyl alcohol|2-aminobenzyl alcohol CID_21439 CHEMBL1235999 ZINC000000331680 JK3AH3NG9C SCHEMBL16252 MolPort-001-640-474 OCc1ccccc1N OCcccccc6N InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 VYFOAVADNIHPTR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cN IMPPAT3_PHYID011521 CID_131934 Justiciresinol jusglaucinol|justiciresinol|Jusglaucinol|Justiciresinol CID_131934 CHEMBL519006 ZINC000005999126 MolPort-039-338-674 OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O OC[C@H][C@H]CO[C@@H]5cccccc6)OC)))O))))))))CcccOC))ccc6)OC)))O InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1 LNRXVGSOOWBFAI-VFCRVFHLSA-N C1CCC(CC2CCC(C3CCCCC3)C2)CC1 C1CCC(CC2COC(C3CCCCC3)C2)CC1 c1ccc(CC2COC(c3ccccc3)C2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID011522 CID_10249800 (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol (+)-8-methoxy-isolariciresinol CID_10249800 CHEMBL508302 ZINC000038426330 OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O)))))))OC)))O InChI=1S/C21H26O7/c1-26-16-7-11(4-5-15(16)24)18-14(10-23)13(9-22)6-12-8-17(27-2)20(25)21(28-3)19(12)18/h4-5,7-8,13-14,18,22-25H,6,9-10H2,1-3H3/t13-,14-,18+/m0/s1 ZPRAJLPWRSLALC-SUNYJGFJSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 CO;cOC;cO IMPPAT3_PHYID011523 CID_177023 Helioxanthin helioxanthin|Helioxanthin CID_177023 CHEMBL436474 ZINC000006093906 SCHEMBL2960321 MolPort-046-860-045 O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3 O=COCcc5ccccccc6c%10cccccc6)OCO5))))))))))OCO5 InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2 JUBRYHUFFFYTGR-UHFFFAOYSA-N CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 cC(=O)OC;c1cOCO1 IMPPAT3_PHYID011524 CID_493173 Justicidin C justicidin c|neojusticin b|Justicidin C|Neojusticin B|justicidin-c (neojusticin-b)|neojusticins b CID_493173 CHEMBL455623 X97477NS3D SCHEMBL15920775 COc1cc2c(c3ccc4c(c3)OCO4)c3COC(=O)c3c(c2cc1OC)OC COcccccccccc6)OCO5))))))))cCOC=O)c5cc9cc%13OC)))))OC InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 RHTTTZYNBXNPSZ-UHFFFAOYSA-N CC1CCC2C1CC1CCCCC1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CCCCC1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1ccccc1c2-c1ccc2c(c1)OCO2 cOC;c1cOCO1;cC(=O)OC IMPPAT3_PHYID011525 CID_6440629 (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Justicisaponin I|justicisaponin-i CID_6440629 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O InChI=1S/C46H66O11/c1-41(2)19-21-46(40(52)53)22-20-44(6)27(28(46)24-41)11-13-33-43(5)17-16-34(42(3,4)32(43)15-18-45(33,44)7)56-39-37(51)36(50)38(31(25-47)55-39)57-35(49)14-10-26-9-12-29(48)30(23-26)54-8/h9-12,14,23,28,31-34,36-39,47-48,50-51H,13,15-22,24-25H2,1-8H3,(H,52,53)/b14-10+/t28-,31-,32?,33-,34+,36-,37-,38-,39+,43+,44-,45-,46+/m1/s1 FCPLRYADJZOOHV-DCOKIVPXSA-N CC(CCC1CCCCC1)CC1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 OC(CCC1CCCCC1)OC1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)OC1 CO;CC(=O)O;CO[C@@H](C)OC;c/C=C/C(=O)OC;CC=C(C)C;cOC;cO IMPPAT3_PHYID011526 CID_9799500 Justisolin justisolin CID_9799500 SCHEMBL10752159 Oc1cc2OCOc2cc1C1OCC2C1COC2c1ccc2c(c1)OCO2 OcccOCOc5cc9COCCC5COC5cccccc6)OCO5 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2 KQRXQIPRDKVZPW-UHFFFAOYSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 cO;c1cOCO1;COC IMPPAT3_PHYID011527 CID_443020 Simplexoside simplexoside|Simplexoside CID_443020 CHEMBL2442734 CHEBI:9149 ZINC000004098930 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 USVLFVSHBLNSOC-WMYFGKAISA-N C1CCC(CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2)CC1 C1CCC(OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2)OC1 c1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cOC;COC;c1cOCO1 IMPPAT3_PHYID011528 CID_159982 Justicidin A justicidin a CID_159982 CHEMBL508532 CHEBI:6093 Q58EXN1G4M SCHEMBL168356 COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))OC InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 ANFSXHKDCKWWDB-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 cOC;c1cOCO1;cC(=O)OC IMPPAT3_PHYID011529 CID_5318737 Justicidin D justicidin d|neojusticin a|neojusticin|neojusticins a CID_5318737 CHEMBL455369 64H3QN80N2 SCHEMBL15624855 COc1c2C(=O)OCc2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 COccC=O)OCc5ccc9ccOCOc5c9)))))))))cccccc6)OCO5 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 WOELDRZIQLRDQB-UHFFFAOYSA-N CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 cOC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID011530 CID_71587721 Justicidin G justicidin g CID_71587721 ZINC000014640936 W89XXX2O4Y SCHEMBL15624848 COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1ccc2c(c1)OCO2 COccOCOc5ccc9ccC=O)OCc5c9cccccc6)OCO5 InChI=1S/C21H14O7/c1-23-19-12-5-13-14(7-24-21(13)22)18(11(12)6-17-20(19)28-9-27-17)10-2-3-15-16(4-10)26-8-25-15/h2-6H,7-9H2,1H3 VINGQMQXGDIELG-UHFFFAOYSA-N CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 cOC;c1cOCO1;cC(=O)OC IMPPAT3_PHYID011531 CID_60194680 Justicidin H justicidin h CID_60194680 TE3TZ0U12Z COc1cc2c(cc1OC)cc1c(c2c2cc3OCOc3cc2O)C(=O)OC1 COcccccc6OC))))cccc6cccOCOc5cc9O)))))))))))C=O)OC5 InChI=1S/C21H16O7/c1-24-15-4-10-3-11-8-26-21(23)19(11)20(12(10)5-16(15)25-2)13-6-17-18(7-14(13)22)28-9-27-17/h3-7,22H,8-9H2,1-2H3 NXDFXQJRGLAEKK-UHFFFAOYSA-N CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 cOC;c1cOCO1;cO;cC(=O)OC IMPPAT3_PHYID011532 CID_1471585 naphtho[2,1-b]furan-1(2H)-one naphthofuranones CID_1471585 CHEMBL587020 ZINC000001382841 SCHEMBL86321 MolPort-002-862-742 O=C1COc2c1c1ccccc1cc2 O=CCOcc5cccccc6cc%10 InChI=1S/C12H8O2/c13-10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2 IONYAPWXJUCNPR-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C12 OC1COC2CCC3CCCCC3C12 O=C1COc2ccc3ccccc3c21 cC(=O)C;cOC IMPPAT3_PHYID011533 CAS_1449-60-1 7,22-Ergostadienol 7,22-ergostadienol CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6)CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))))))C InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21+,23-,24-,26+,27-,28-,29-,30+/m0/s1 MXEWOTISHNVRHW-FZUBKCLMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC(=O)OC;CC=C(C)C;C/C=C/C IMPPAT3_PHYID011534 CID_5317799 Gomisin D gomisin d CID_5317799 CHEMBL2386340 ZINC000070454391 MolPort-039-339-121 COc1c(OC)cc2c(-c3c4cc5c(c3OC[C@H]([C@@](C(=O)O[C@@H]2[C@@](C)(O)[C@H](C4)C)(C)O)C)OCO5)c1OC COccOC))ccc-cccccc6OC[C@H][C@@]C=O)O[C@@H]%15[C@@]C)O)[C@H]C%15)C))))))C)O))C)))))OCO5))))))))c6OC InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1 VLLFEMVDMFTBHG-KMIFWYFFSA-N CC1CCCCC2C3CCCC3CC3CCCC(C1)C1CCCCC1C32 OC1CCCOC2C3OCOC3CC3CCCC(O1)C1CCCCC1C32 O=C1CCCOc2c3c(cc4c2-c2ccccc2C(CCC4)O1)OCO3 c1cOCO1;cOC;COC(=O)C;CO IMPPAT3_PHYID011535 CID_26204131 Angeloylgomisin H angeloylgomisin h CID_26204131 CHEMBL1092320 ZINC000014692414 Y16R9MI4T6 SCHEMBL10040207 MolPort-006-668-590 C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C C/C=C\C=O)OccOC))cOC))ccc6-cccccc6OC)))OC)))OC))))C[C@][C@H]C8)C))C)O)))))))))))))/C InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1 ZSAUXCVJDYCLRS-XSIRQHFTSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2CCCCC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1ccccc1-2 cOC(=O)/C(C)=C\C;CO;cOC IMPPAT3_PHYID011536 CID_13844273 Angeloylgomisin P angeloylgomisin p CID_13844273 CHEMBL491342 ZINC000033842432 MolPort-044-754-136 C/C=C(\C(=O)O[C@@H]1c2cc(OC)c(c(c2-c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C C/C=C\C=O)O[C@@H]cccOC))ccc6-ccC[C@@H][C@@]%12C)O))C)))cccc6OC)))OCO5)))))))))OC)))OC)))))))))/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28+/m0/s1 BKGUPIVDQHHVMV-ATODGADHSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;C/C=C(/C)C(=O)OC;CO;c1cOCO1 IMPPAT3_PHYID011537 CID_3001662 Besigomsin gomisin a|wuweizichun b|Gomisin A|Wuweizichun B CID_3001662 CHEMBL403578 ZINC000004212127 L5U70J87J8 SCHEMBL712401 MolPort-006-668-420 COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1 COcccC[C@]C)O)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1 ZWRRJEICIPUPHZ-MYODQAERSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;CO;c1cOCO1 IMPPAT3_PHYID011538 CID_6438572 Schisantherin B gomisin b|Gomisin B CID_6438572 CHEMBL490308 CHEBI:81352 ZINC000021992911 97ZTC185XV MolPort-005-938-575 C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2-c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C C/C=C\C=O)O[C@H]cccOC))ccc6-ccC[C@@H][C@]%12C)O))C)))cccc6OC)))OCO5)))))))))OC)))OC)))))))))/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 BKGUPIVDQHHVMV-RZGKOBFOSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;C/C=C(/C)C(=O)OC;CO;c1cOCO1 IMPPAT3_PHYID011539 CID_44575996 Heteroclitin F heteroclitin f CID_44575996 CHEMBL519496 COC(=O)/C=C/1\C[C@@H](C)[C@@H](C)[C@H](c2c3C1(COc3c1c(c2)OCO1)C(=O)C(=O)OC)OC(=O)/C(=C\C)/C COC=O)/C=C\C[C@@H]C)[C@@H]C)[C@H]ccC\8COc5ccc9)OCO5))))))))C=O)C=O)OC)))))))OC=O)/C=C\C))/C InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9+/t14-,15-,21-,27?/m1/s1 WZHLOZOCPVZWTE-JFKIBXCKSA-N CC1CCCCC2CC3CCCC3C3CCC1C23 CC1CCCCC2CC3OCOC3C3OCC1C23 C=C1CCCCc2cc3c(c4c2C1CO4)OCO3 COC(=O)/C=C(\C)C;cOC;c1cOCO1;COC(=O)C(C)=O;C/C=C(/C)C(=O)OC IMPPAT3_PHYID011540 CID_101630513 (12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one heteroclitin g CID_101630513 COC1=C(OC)C(=O)C23C(=C1)C[C@H]([C@]3(C)Cc1c2c(OC)c2c(c1O)OCO2)C COC=COC))C=O)CC=C6)C[C@H][C@]5C)Ccc8cOC))ccc6O))OCO5))))))))))C InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)16(26-4)20(24)22(11)14-12(8-21(10,22)2)15(23)18-19(17(14)27-5)29-9-28-18/h7,10,23H,6,8-9H2,1-5H3/t10-,21+,22?/m1/s1 NHHDUOLOCUZQIE-FEELHUIYSA-N CC1CCCC2CCC3CC4CC5CCCC5CC4C123 OC1CCCC2CCC3CC4CC5OCOC5CC4C123 O=C1C=CC=C2CCC3Cc4cc5c(cc4C123)OCO5 COC1=C(OC)C(=O)CC(=C1)C;cOC;cO;c1cOCO1 IMPPAT3_PHYID011541 CID_153922 Kadsulactone A kadsulactone a|Kadsulactone A CID_153922 CHEMBL455083 ZINC000044359083 O=C1C=C[C@]23[C@H](C(O1)(C)C)[C@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C O=CC=C[C@@][C@H]CO7)C)C))[C@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1 APOPUTYAPYVYFW-HLNDSBHSSA-N CC1CCC2CCC3C4CCC(CC5CCCC(C)C5)C4CCC34CC24CC1 OC1CCC23CC24CCC2C(CC5CCCC(O)O5)CCC2C4CCC3CO1 O=C1C=CC23CC24CCC2C(CC5CC=CC(=O)O5)CCC2C4CCC3CO1 COC(=O)C=CC;CO;CC1=CCCOC1=O IMPPAT3_PHYID011542 CID_3001664 Schizandrin Wuweizichun A|schisandrin|schizandrin|wuweizichun a|Schisandrin|Schizandrin CID_3001664 CHEMBL253688 ZINC000003799118 G01BQC0879 SCHEMBL568558 MolPort-006-668-564 COc1c(OC)cc2c(-c3c(cc(c(c3OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C)c1OC COccOC))ccc-cccccc6OC)))OC)))OC))))C[C@@H][C@@]C8)C)O))C)))))c6OC InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1 YEFOAORQXAOVJQ-RZFZLAGVSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2CCCCC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1ccccc1-2 cOC;CO IMPPAT3_PHYID011543 CID_131846144 6-[8-(2-Carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid seconeokadsuranic acid a|Seconeokadsuranic acid A CID_131846144 OC(=O)CCC1(C)C(CCC2C1=CC1C2(C)CCC(C1=C)C(CCC=C(C(=O)O)C)C)C(=C)C OC=O)CCCC)CCCCC6=CCC5C)CCCC6=C))CCCC=CC=O)O))C)))))C))))))))))))C=C)C InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34) GXLUGCOZQDLXAJ-UHFFFAOYSA-N CC1CCCC2C1CC1CCCCC12 CC1CCCC2C1CC1CCCCC12 C=C1CCCC2C1C=C1CCCCC12 CC(=O)O;C=C(C)C;CC=C(C)C;CC=C(C)C(=O)O IMPPAT3_PHYID011544 CID_5318785 Tigloylgomisin P tigloylgomisin p|Tigloylgomisin P CID_5318785 CHEMBL253907 2VFX4QAR6A MolPort-046-158-464 C/C=C(/C(=O)O[C@@H]1c2cc(OC)c(c(c2-c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)\C C/C=C/C=O)O[C@@H]cccOC))ccc6-ccC[C@@H][C@@]%12C)O))C)))cccc6OC)))OCO5)))))))))OC)))OC)))))))))\C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1 BKGUPIVDQHHVMV-TWJXSMCESA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;C/C=C(\C)C(=O)OC;CO;c1cOCO1 IMPPAT3_PHYID011545 CID_171064 Kadsurin kadsurin CID_171064 CHEMBL559796 CHEBI:67453 ZINC000015270773 MolPort-044-754-143 COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1)OC(=O)C COcccC[C@@H]C)[C@@H]C)[C@H]cc-c8cc%12OC)))OC))))cOC))ccc6)OCO5))))))))OC=O)C InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1 QUGMSTJBNZWXQS-SQHYZVFZSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;c1cOCO1;CC(=O)OC IMPPAT3_PHYID011546 CID_14755542 Interiorin interiorin CID_14755542 CHEMBL483434 ZINC000040412378 C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C([C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C C/C=C\C=O)O[C@@H][C@H]C)[C@H]C)CC=CC=O)C=C[C@]6cc%12ccOCOc5c9OC%12))))))))))))OC)))OC))))))))))))/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 NACPYYYBTUKNNL-YSKMNHBWSA-N CC1CCC23CCC4C5CCCC5CC(CCCCC2C1)C43 OC1CCC23COC4C5OCOC5CC(CCCCC2C1)C43 O=C1C=CC23COc4c5c(cc(c42)CCCCC3=C1)OCO5 COC1=C(OC)C(=O)C=C(C)C1;C/C=C(/C)C(=O)OC;c1cOCO1;cOC IMPPAT3_PHYID011547 CID_558337 Schisanwilsonin N heteroclitin b|heteroclitin c CID_558337 CC=C(C(=O)OC1C(C)C(C)Cc2c(-c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)C CC=CC=O)OCCC)CC)Ccc-cc8ccOCOc5c9OC)))))))))))cOC))ccc6)OC)))OC))))))))))))C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3 PZUDCPSZWPLXKT-UHFFFAOYSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;CC=C(C)C(=O)OC;c1cOCO1 IMPPAT3_PHYID011548 CID_10367978 Heteroclitin D heteroclitin d CID_10367978 CHEMBL485478 ZINC000038660797 MolPort-039-141-250 C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C C/C=C\C=O)O[C@@H][C@H]C)[C@H]C)CC=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 CGWKMZYZZCWGCK-YSKMNHBWSA-N CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34 OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34 O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4 COC1=C(OC)C(=O)CC(=C1)C;C/C=C(/C)C(=O)OC;c1cOCO1;cOC IMPPAT3_PHYID011549 CID_15929161 Heteroclitin e heteroclitin e|heteroclitin e CID_15929161 C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](O)C2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C C/C=C\C=O)O[C@@H][C@H]C)[C@H]C)[C@@H]O)C=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))/C InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20+,21+,27-/m0/s1 XUIUDMCZUMRZDC-ZHOMHHPZSA-N CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34 OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34 O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4 COC1=C(OC)C(=O)CC(=C1)C;C/C=C(/C)C(=O)OC;CO;c1cOCO1;cOC IMPPAT3_PHYID011550 CID_161314 Crotepoxide (+)-crotepoxide|crotepoxide|crotepoxide CID_161314 CHEMBL1976475 ZINC000004962900 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2O[C@H]2[C@@H]2[C@@]1(COC(=O)c1ccccc1)O2 CC=O)O[C@H][C@H]OC=O)C)))[C@H]O[C@H]3[C@@H][C@@]7COC=O)cccccc6)))))))))O3 InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1 ASAWUXMEXFAFMU-DBDULZNHSA-N CC(CCC12CCC3CC3C1C2)C1CCCCC1 OC(OCC12CCC3OC3C1O2)C1CCCCC1 O=C(OCC12CCC3OC3C1O2)c1ccccc1 CC(=O)OC;C[C@]12CC[C@H]3O[C@H]3[C@H]1O2;cC(=O)OC IMPPAT3_PHYID011551 CID_275617 3-Phenyl-1-butene 1-methyl-2(prop-2-enyl) benzene|1-methyl-2(prop-2-enyl)benzene CID_275617 SCHEMBL132606 C=CC(c1ccccc1)C C=CCcccccc6))))))C InChI=1S/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h3-9H,1H2,2H3 CHPXLAPHLQIKCA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC IMPPAT3_PHYID011552 CID_24117 Allyl phenoxyacetate allyl phenoxyacetate CID_24117 CHEBI:173921 ZINC000001600957 Q3P8UAF9WE SCHEMBL114035 MolPort-003-959-906 C=CCOC(=O)COc1ccccc1 C=CCOC=O)COcccccc6 InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2 VUFZVGQUAVDKMC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;COC(C)=O;cOC IMPPAT3_PHYID011553 CID_1549789 Amiloxate isoamyl p-methoxycinnamate CID_1549789 CHEMBL1476782 ZINC000001600509 376KTP06K8 SCHEMBL15764 MolPort-002-140-550 COc1ccc(cc1)/C=C/C(=O)OCCC(C)C COcccccc6))/C=C/C=O)OCCCC)C InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+ UBNYRXMKIIGMKK-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)OC IMPPAT3_PHYID011554 CID_129864142 17-(Acetyloxy)-kauran-18-al 17-(acetyloxy)-kauran-18-al CID_129864142 O=CC[C@]12CCCC([C@@H]2CC[C@]23[C@H]1CC[C@@H](C2)[C@@H](C3)COC(=O)C)(C)C O=CC[C@@]CCCC[C@@H]6CC[C@][C@H]%10CC[C@@H]C6)[C@@H]C7)COC=O)C)))))))))))))C)C InChI=1S/C23H36O3/c1-16(25)26-15-18-14-22-10-7-19-21(2,3)8-4-9-23(19,11-12-24)20(22)6-5-17(18)13-22/h12,17-20H,4-11,13-15H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 NATXAGARNVQXID-ACXQXYJUSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC=O;COC(C)=O IMPPAT3_PHYID011555 CID_523863 (2-Methylprop-1-enyl)-cyclohexa-1,3-diene 2-(2-methyl-1-propenyl)-1,5-cyclohexadiene CID_523863 CC(=CC1=CC=CCC1)C CC=CC=CC=CCC6)))))))C InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-4,6,8H,5,7H2,1-2H3 UNCYNOVPSNFAMD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC(C)=CC1=CC=CCC1 IMPPAT3_PHYID011556 CID_10224 1,6-Dimethyl-4-isopropyltetralin (-)-calamenene CID_10224 CHEBI:88799 SCHEMBL1920022 CC(C1CCC(c2c1cc(C)cc2)C)C CCCCCCcc6ccC)cc6))))))C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3 PGTJIOWQJWHTJJ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID011557 CID_75249 1-Undecyne 1-undecyne CID_75249 CHEBI:87545 ZINC000001562201 Y07U3Q24US SCHEMBL594216 MolPort-004-947-327 CCCCCCCCCC#C CCCCCCCCCC#C InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3 YVSFLVNWJIEJRV-UHFFFAOYSA-N C#CC IMPPAT3_PHYID011558 CID_13502875 3-Caren-5-one car-3-en-5-one|Car-3-en-5-one CID_13502875 SCHEMBL10505735 CC1=CC(=O)C2C(C1)C2(C)C CC=CC=O)CCC6)C3C)C InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3 WDILKLCBAXJFIA-UHFFFAOYSA-N CC1CCCC2CC12 OC1CCCC2CC12 O=C1C=CCC2CC12 CC(=O)C=C(C)C IMPPAT3_PHYID011559 CID_7094 Bicyclohexyl cyclohexylcyclohexane|Bicyclohexyl CID_7094 CHEMBL1231413 ZINC000001689826 Y77501141O SCHEMBL60387 MolPort-003-926-449 C1CCC(CC1)C1CCCCC1 CCCCCC6))CCCCCC6 InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 WVIIMZNLDWSIRH-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 IMPPAT3_PHYID011560 CID_14130922 Quercetin 3-galactoside 7-rhamnoside quercetin 3-o-glucoside-7-o-rhamnoside|quercetin-3-o-glucoside-7-o-rhamnoside CID_14130922 OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(C)C(C(C2O)O)O)c2ccc(c(c2)O)O)C(C(C1O)O)O OCCOCOccoccc6=O))cO)ccc6)OCOCC)CCC6O))O))O))))))))))))cccccc6)O))O))))))))CCC6O))O))O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 OTUCXMIQUNROBJ-UHFFFAOYSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID011561 CID_441863 Lanceotoxin A lanceotoxin a|Lanceotoxin A CID_441863 CHEBI:6371 ZINC000008234210 O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)OC(=O)[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O O=C[C@]CC[C@@H]C[C@]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))OC=O)C)))))OC=O)[C@@H][C@@H][C@H][C@@H]O)C))O))O))O InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1 IDZGCABQJKWSHL-GSMIIGJLSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 CC=O;COC(C)=O;CO;c=O;coc;CC(=O)OC IMPPAT3_PHYID011562 CID_441864 Lanceotoxin B lanceotoxin b|Lanceotoxin B CID_441864 CHEBI:6372 ZINC000008234211 O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))OC=O)C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1 IKNIMVNUBXHADS-YGGZPGJKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)co1 CC=O;CO[C@@H](C)OC;CO;c=O;coc;CC(=O)OC IMPPAT3_PHYID011563 CID_73754998 kallstroemin D kallstroemin d CID_73754998 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)OC1OC(COC2OC(C)C(C(C2OC2(CC(O)C(C(O2)C)O)OC2OC(C)C(C(C2O)O)O)O)O)C(C(C1O)O)O)C CCCCCOC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6OCCCO)CCO6)C))O))))OCOCC)CCC6O))O))O)))))))))O))O)))))))CCC6O))O))O)))))))))))))))C InChI=1S/C51H82O20/c1-21-10-15-50(63-19-21)22(2)34-32(69-50)17-30-28-9-8-26-16-27(11-13-48(26,6)29(28)12-14-49(30,34)7)66-45-42(60)40(58)38(56)33(67-45)20-62-47-44(41(59)37(55)24(4)65-47)70-51(18-31(52)35(53)25(5)68-51)71-46-43(61)39(57)36(54)23(3)64-46/h8,21-25,27-47,52-61H,9-20H2,1-7H3 JXANHBVHGVNOQZ-UHFFFAOYSA-N C1CCC(CC2(CC3CCCCC3CCC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3)CCCCC2)CC1 C1CCC(OC2(OC3CCCOC3OCC3CCCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)O3)CCCCO2)OC1 C1=C2CC(OC3CCCC(COC4OCCCC4OC4(OC5CCCCO5)CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 COC(C)(C)OC;CC=C(C)C;COC(C)OC;COC(OC(OC)(C)OC)C;CO IMPPAT3_PHYID011564 CID_442686 Kandelin A-1 kandelin a-1|Kandelin A-1 CID_442686 CHEBI:6110 ZINC000008234332 SCHEMBL21825583 O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 NWZBNZUABGSPSN-ZBBQFUFDSA-N CC1CC2CCC3C(C4CCCC5CCC(C6CCCCC6)CC54)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3C(C4CCCC5CCC(C6CCCCC6)OC54)CC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3c2cccc3c2OC(c2ccccc2)CC3)O1 cOC(=O)C;CO;cO;cOC IMPPAT3_PHYID011565 CID_21596309 Mexicanolide mexicanolide|Mexicanolide CID_21596309 CHEMBL1080142 COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C COC=O)C[C@H]CC)C)C=O)[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1 DNFJSIPZGYBGON-JCLAUGGVSA-N CC1CC(C2CCCC2)C2CCC3C4CCC(C)C(CC3C2C1)C4C OC1CC2C3CC4C(O)CCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4C(=O)CCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;CC(=O)C;CC(=C(C)C)C;CC(=O)OC;coc IMPPAT3_PHYID011566 CID_102060446 Compositin compositin CID_102060446 ZINC000255275224 C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)C)C)C)\C C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@@]6[C@@H][C@@H]%10OC%13)))OC=O)/C=C/C))/C)))))C)))C)))))))C)))))))\C InChI=1S/C36H48O7/c1-9-20(3)31(38)42-27-17-26(37)34(6)19-41-28-29(34)36(27,8)25-13-15-33(5)23(22-14-16-40-18-22)11-12-24(33)35(25,7)30(28)43-32(39)21(4)10-2/h9-10,12,14,16,18,23,25-30,37H,11,13,15,17,19H2,1-8H3/b20-9+,21-10+/t23-,25-,26+,27-,28+,29-,30+,33-,34+,35-,36-/m0/s1 WEMFUFMJQFVTSW-PYICGYOTSA-N C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 C/C=C(\C)C(=O)OC;CO;CC=C(C)C;coc;COC IMPPAT3_PHYID011567 CID_91747185 Proisocalamendiol proisocalamendiol CID_91747185 C=C1CCC2[C@@](C1)(C)[C@H](CC[C@]2(C)O)C(C)C C=CCCC[C@@]C6)C)[C@H]CC[C@]6C)O))))CC)C InChI=1S/C16H28O/c1-11(2)13-8-9-16(5,17)14-7-6-12(3)10-15(13,14)4/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14?,15-,16+/m1/s1 SRAIGEKKAALUNZ-WZYMTQMTSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID011568 CID_390665 (1S,16R,18S)-6-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde isopinnatal CID_390665 CHEMBL1991661 O=C[C@@]1(C)C2CC[C@@]3(C2C=C2[C@]1(O3)C(=O)c1c(C2=O)cc(cc1)O)C O=C[C@@]C)CCC[C@@]C5C=C[C@]9O6)C=O)ccC6=O))cccc6))O))))))))))C InChI=1S/C20H18O5/c1-18(9-21)13-5-6-19(2)14(13)8-15-16(23)12-7-10(22)3-4-11(12)17(24)20(15,18)25-19/h3-4,7-9,13-14,22H,5-6H2,1-2H3/t13?,14?,18-,19+,20-/m0/s1 NMLFNFAGOHGLMD-GVFSZWDCSA-N CC1C2CCCCC2C(C)C23CC4CCC(C2)C4CC13 OC1C2CCCCC2C(O)C23CC4CCC(O2)C4CC13 O=C1C2=CC3C4CCC3OC2(C4)C(=O)c2ccccc21 CC=O;cC(=O)C(=CC)C;COC;cC(=O)C;cO IMPPAT3_PHYID011569 CID_22295076 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)- kigelin|Kigelin CID_22295076 ZINC000013480554 COc1cc2C[C@@H](C)OC(=O)c2c(c1OC)O COcccC[C@@H]C)OC=O)c6cc%10OC)))O InChI=1S/C12H14O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h5-6,13H,4H2,1-3H3/t6-/m1/s1 VXWBNPSAWLNEKD-ZCFIWIBFSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cOC;cC(=O)OC;cO IMPPAT3_PHYID011570 CID_6694 Rhodamine B rhodamine b CID_6694 CHEMBL428971 CHEBI:52334 K7G5SCF8IL SCHEMBL16280 MolPort-002-132-048 CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC.[Cl-] CCNcccccc6)oc-cc6cccccc6C=O)O)))))))))ccc=[N+]CC))CC)))c6))))))))))))CC.[Cl-] InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H PYWVYCXTNDRMGF-UHFFFAOYSA-N CC1CCC2C(C1)CC1CCCCC1C2C1CCCCC1 NC1CCC2C(C1)OC1CCCCC1C2C1CCCCC1 [NH2+]=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1 [Cl-];cN(C)C;coc;cC(=O)O;c=[N+](C)C IMPPAT3_PHYID011571 CID_390664 Norviburtinal norviburtinal CID_390664 CHEMBL1996335 ZINC000001651272 SCHEMBL96526 MolPort-004-766-214 O=Cc1ccc2-c1cocc2 O=Ccccc-c5cocc6 InChI=1S/C9H6O2/c10-5-8-2-1-7-3-4-11-6-9(7)8/h1-6H VRMFZTBAWYVGGB-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC=O;coc IMPPAT3_PHYID011572 CID_127683 2,10a-Dihydro-8,10a-dihydroxy-3,11-dimethyl-1H-cyclopent(b)anthracene-5,10-dione kigelinol|Kigelinol CID_127683 CHEMBL485983 Oc1ccc2c(c1)C(=O)C1(C(=CC3=C(CCC3=C1C)C)C2=O)O Occcccc6)C=O)CC=CC=CCCC5=C9C)))))C))))C6=O)))O InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)13-6-4-11(20)7-15(13)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3 KPVZBJKXSXYQCW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC3CCCC3CC12 OC1C2CCCCC2C(O)C2CC3CCCC3CC12 O=C1C2=CC3=CCCC3=CC2C(=O)c2ccccc21 cO;cC(=O)C;cC(=O)C1=CC2=C(C)CCC2=C(C)C1;CO IMPPAT3_PHYID011573 CID_101040422 (10aS)-7,10a-dihydroxy-3,11-dimethyl-1,2-dihydrocyclopenta[b]anthracene-5,10-dione isokigelinol CID_101040422 ZINC000038539144 Oc1ccc2c(c1)C(=O)C1=CC3=C(C)CCC3=C([C@]1(C2=O)O)C Occcccc6)C=O)C=CC=CC)CCC5=C[C@]9C%13=O))O))C InChI=1S/C19H16O4/c1-9-3-5-12-10(2)19(23)16(8-14(9)12)17(21)15-7-11(20)4-6-13(15)18(19)22/h4,6-8,20,23H,3,5H2,1-2H3/t19-/m0/s1 LDRJNHRRFNKXLV-IBGZPJMESA-N CC1C2CCCCC2C(C)C2CC3CCCC3CC12 OC1C2CCCCC2C(O)C2CC3CCCC3CC12 O=C1C2=CC3=CCCC3=CC2C(=O)c2ccccc21 cO;cC(=O)C1=CC2=C(C)CCC2=C(C)C1;cC(=O)C;CO IMPPAT3_PHYID011574 CID_129882944 2-(1-Hydroxyethyl)-2-acetyl-naphtho[2,3-b]furan-4,9-dione 2-(1-hydroxyethyl)-2-acetyl-naphtho(2,3-b)furan-4,9-dione CID_129882944 O=C1C2=C(CC(O2)(C(O)C)C(=O)C)C(=O)c2c1cccc2 O=CC=CCCO5)CO)C))C=O)C))))C=O)cc6cccc6 InChI=1S/C16H14O5/c1-8(17)16(9(2)18)7-12-13(19)10-5-3-4-6-11(10)14(20)15(12)21-16/h3-6,8,17H,7H2,1-2H3 MVQMLPMOPCZXBH-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1C2=C(OCC2)C(=O)c2ccccc21 O=C1ccC(=O)C2=C1CCO2;CO;CC(C)=O IMPPAT3_PHYID011575 CID_10331844 Napabucasin 2-acetyl-naphtho-[2,3-b] furan-4,9-dione|2-acetyl-naphtho(2,3-b)furan-4,9-dione|2-acetylnaphthol[2,3-b]furan-4,9-dione CID_10331844 CHEMBL64130 ZINC000013306865 Z1HHM49K7O SCHEMBL1883845 MolPort-039-101-321 CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1 CC=O)cccco5)C=O)ccC6=O))cccc6 InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3 DPHUWDIXHNQOSY-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1c2ccccc2C(=O)c2occc21 cC(C)=O;coc;cC(=O)c IMPPAT3_PHYID011576 CID_11948661 Specioside specioside|Specioside|6-o-(p-coumaroyl)catalpol CID_11948661 CHEMBL2332355 ZINC000067911244 MolPort-005-945-223 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 SKNVKBJSSSJNCI-UIBFFPKISA-N CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011577 CID_12000883 Verminoside verminoside|Verminoside CID_12000883 CHEBI:69799 ZINC000067912123 MolPort-005-945-817 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)O))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 MZQXNUBTVLKMLP-QOEJBJAYSA-N CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011578 CID_12002015 Minecoside minecoside|Minecoside CID_12002015 CHEMBL2059079 CHEBI:69801 ZINC000038139762 MolPort-001-741-476 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)O))OC)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 LRHHPZILMPIMIY-GGKKSNITSA-N CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC;cO;cOC IMPPAT3_PHYID011579 CID_101281358 Kolavic acid kolavic acid|Kolavic acid CID_101281358 ZINC000238769294 OC(=O)/C=C(/CC[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C(=O)O)C)\C OC=O)/C=C/CC[C@]C)[C@@H]C)CC[C@][C@H]6CCC=C6C=O)O)))))))C))))))))\C InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20+/m0/s1 FMWSHZRIJXQMOO-LCZQYEALSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C/C(C)=C/C(=O)O;CC=C(C(=O)O)C IMPPAT3_PHYID011580 CID_12305526 18-Deoxysagittarol kolavelool|Kolavelool CID_12305526 SCHEMBL16984863 C=CC(CCC1(C)C(C)CCC2(C1CCC=C2C)C)(O)C C=CCCCCC)CC)CCCC6CCC=C6C))))))C))))))))O)C InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3 YBDUXZKWDIUNSG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID011581 CID_14193914 Kolavenolic acid kolavenolic acid|Kolavenolic acid CID_14193914 OC(=O)/C=C(/CCC1(C)C(C)CCC2(C1CCCC2(C)O)C)\C OC=O)/C=C/CCCC)CC)CCCC6CCCC6C)O))))))C))))))))\C InChI=1S/C20H34O3/c1-14(13-17(21)22)8-11-18(3)15(2)9-12-19(4)16(18)7-6-10-20(19,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+ KGKQMWYCRSQMPF-BUHFOSPRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C/C(C)=C/C(=O)O;CO IMPPAT3_PHYID011582 CID_101324816 Kolavonic acid kolavonic acid|Kolavonic acid CID_101324816 ZINC000085647659 CC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C CC=O)CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C InChI=1S/C18H28O3/c1-12-8-10-18(4)14(16(20)21)6-5-7-15(18)17(12,3)11-9-13(2)19/h6,12,15H,5,7-11H2,1-4H3,(H,20,21)/t12-,15-,17+,18+/m1/s1 QWBXOCNPBJFCSB-ZYUBPSHWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(C)=O;CC=C(C(=O)O)C IMPPAT3_PHYID011583 CID_53891100 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one kaempferol 7-o-rhamnoside|kaempferol-7-o-rhamnoside CID_53891100 SCHEMBL1495144 O[C@@H]1C(O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O O[C@@H]CO[C@@H][C@H][C@@H]6O))O))C)))OcccO)ccc6)occc6=O))O))cccccc6))O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21?/m1/s1 HQNOUCSPWAGQND-UIXBWGQISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID011584 CID_21772330 Attenuol attenuol CID_21772330 ZINC000036649201 C[C@@H]1Cc2cc3OCOc3cc2[C@@H]([C@H]1C)c1ccc(cc1)O C[C@@H]CcccOCOc5cc9[C@@H][C@H]%13C))cccccc6))O InChI=1S/C19H20O3/c1-11-7-14-8-17-18(22-10-21-17)9-16(14)19(12(11)2)13-3-5-15(20)6-4-13/h3-6,8-9,11-12,19-20H,7,10H2,1-2H3/t11-,12+,19+/m1/s1 DETVAFXBZLMAEB-UFYHVXEKSA-N C1CCC(C2CCCC3CC4CCCC4CC32)CC1 C1CCC(C2CCCC3CC4OCOC4CC32)CC1 c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 c1cOCO1;cO IMPPAT3_PHYID011585 CID_15559345 Friedelane friedelane CID_15559345 CHEBI:71575 ZINC000059200452 SCHEMBL445015 C[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C C[C@H]CCC[C@@H][C@]6C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C InChI=1S/C30H52/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h21-24H,9-20H2,1-8H3/t21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 KVSNMTUIMXZPLU-XOZXFAFYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 IMPPAT3_PHYID011586 CID_354003 Kokoononol kokoononol|Kokoononol CID_354003 OCC12CC[C@@]3(C([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)C(=O)C2)C)CC[C@]1(C3CCC(=O)[C@@H]1C)C)C OCCCC[C@@]C[C@@]6C)CC[C@@][C@H]%10CCC)C)C=O)C6)))))C)))))CC[C@]C6CCC=O)[C@@H]6C))))))C)))))C InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21?,22?,23+,26-,27+,28-,29+,30?/m0/s1 ZHJWYVRDMOUNPD-VMLBPCRSSA-N CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID011587 CHEMSPIDER_10270936 Kokoonol Kokoonol OC[C@]12CC[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)CC6)))))C)))))CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,5)11-10-23-28(22,6)15-17-30(19-31)24-18-25(2,3)12-13-26(24,4)14-16-29(23,30)7/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1 IKOBLAPERMAFGU-JZYMYGMISA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID011588 CID_44575289 Zeylanol zeylanol|Zeylanol CID_44575289 CHEMBL480270 ZINC000040934476 O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O=CCC[C@@H][C@][C@H]6C))C)[C@H]O)C[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1 XQXFFCSBDOSAPS-KGPBRHCZSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID011589 CID_101324771 Zeylanonol zeylanonol|Zeylanonol CID_101324771 ZINC000238781588 O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C)C O=CCC[C@@H][C@][C@H]6C))C)[C@H]O)C[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)C=O)C6)))))C)))))C InChI=1S/C30H48O3/c1-18-19(31)9-10-20-27(5)12-14-29(7)22-16-25(2,3)24(33)17-26(22,4)11-13-28(29,6)21(27)15-23(32)30(18,20)8/h18,20-23,32H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,26-,27-,28+,29-,30+/m0/s1 UAMUZXLUGLOEBO-WVQJKCMOSA-N CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID011590 CID_101324770 Zeylandiol zeylandiol CID_101324770 ZINC000255263290 O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C)C O=CCC[C@@H][C@][C@H]6C))C)[C@H]O)C[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)[C@H]C6)O)))))C)))))C InChI=1S/C30H50O3/c1-18-19(31)9-10-20-27(5)12-14-29(7)22-16-25(2,3)24(33)17-26(22,4)11-13-28(29,6)21(27)15-23(32)30(18,20)8/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1 RRVIFATWSIDVIC-BWEYFTMRSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID011591 CID_102117205 Kokzeylanol kokzeylanol|Kokzeylanol CID_102117205 ZINC000238758013 OC[C@]12CC[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C[C@H]([C@]1([C@H]3CCC(=O)[C@@H]1C)C)O)C OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)CC6)))))C)))))C[C@H][C@][C@H]6CCC=O)[C@@H]6C))))))C))O))))C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(5)13-15-30(18-31)23-17-25(2,3)10-11-26(23,4)12-14-28(30,6)22(27)16-24(33)29(19,21)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22-,23+,24+,26+,27-,28+,29+,30+/m0/s1 BAVSTNWTZRNSDO-FCLVYVTISA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID011592 CID_102117204 Kokzeylanonol kokzeylanonol|Kokzeylanonol CID_102117204 ZINC000238773006 OC[C@]12CC[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)C(=O)C2)C)C[C@H]([C@]1([C@H]3CCC(=O)[C@@H]1C)C)O)C OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)C=O)C6)))))C)))))C[C@H][C@][C@H]6CCC=O)[C@@H]6C))))))C))O))))C InChI=1S/C30H48O4/c1-18-19(32)8-9-20-27(5)11-13-30(17-31)22-15-25(2,3)24(34)16-26(22,4)10-12-28(30,6)21(27)14-23(33)29(18,20)7/h18,20-23,31,33H,8-17H2,1-7H3/t18-,20-,21-,22+,23+,26-,27-,28+,29+,30+/m0/s1 MYEKPJNJCNGCKS-QQDLNCHVSA-N CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID011593 CID_10322911 Demethylzeylasteral demethylzeylasteral|Demethylzeylasteral CID_10322911 CHEMBL3949551 CHEBI:132314 ZINC000038515687 MolPort-027-720-858 O=Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C O=CccO)cO)ccc6C=O)C=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1 ZDZSFWLPCFRASW-CPISFEQASA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 cC=O;CC(=O)O;cO;cC(=O)C=C(C)C IMPPAT3_PHYID011594 CID_10391130 Demethylzeylasterone demethylzeylasterone|Demethylzeylasterone CID_10391130 CHEMBL465251 ZINC000038749782 O=C1C=C2[C@@](c3c1c(C(=O)O)c(O)c(c3)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C O=CC=C[C@@]cc6cC=O)O))cO)cc6)O))))))C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1 IGEUWSSSLAVCIX-GPQUBRLFSA-N CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12 O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21 cC(=O)C=C(C)C;CC(=O)O;cC(=O)O;cO IMPPAT3_PHYID011595 CID_101927626 23-Nor-6-oxodemethylpristimerol 23-nor-6-oxodemethylpristimerol CID_101927626 Oc1cc2c(cc1O)CC=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C Occcccc6O)))CC=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C InChI=1S/C28H38O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h7,14-15,22,29-30H,6,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1 KDZXFNJLFPSWAZ-BRUCSKOJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)c2ccccc2C1 cO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID011596 CID_14707061 Celastranhydride celastranhydride CID_14707061 COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)OC4=O)[C@]1(CC2)C)C)C COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)OC6=O)))))))))[C@]6CC%10))C)))C))))))C InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3/t20-,24-,25-,26+,27-,28+/m1/s1 AFYNUVCDKLFCAU-PTDFUWQFSA-N CC1CC(C)C2CCC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CC2C(CCC3C4CCC5CCCCC5C4CCC23)C(O)O1 O=C1C=C2C(=CC=C3C2CCC2C3CCC3CCCCC32)C(=O)O1 COC(C)=O;CC1=CC=C2C(=O)OC(=O)C=C2C1 IMPPAT3_PHYID011597 CID_20054949 Kopsine kopsine CID_20054949 ZINC000013814920 9999HLB81M COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15C[C@@]4(O)C(=O)[C@H]2CN([C@H]31)CCC5 COC=O)Ncccccc6[C@][C@]9CC[C@]C[C@@]6O)C=O)[C@H]9CN[C@H]%128)CCC%10 InChI=1S/C22H24N2O4/c1-28-18(26)24-15-6-3-2-5-13(15)22-14-11-23-10-4-7-19(17(22)23)8-9-21(22,24)20(27,12-19)16(14)25/h2-3,5-6,14,17,27H,4,7-12H2,1H3/t14-,17+,19-,20-,21-,22+/m1/s1 YROYAGSZNDUMIF-MQVQQYNVSA-N CC1C2CC34CCCC5CC1C1(C6CCCCC6CC21CC3)C54 OC1C2CC34CCCN5CC1C1(C6CCCCC6NC21CC3)C54 O=C1C2CC34CCCN5CC1C1(c6ccccc6NC21CC3)C54 cN(C(=O)OC)C;CO;CC(=O)C;CN(C)C IMPPAT3_PHYID011598 CID_101297603 Fruticosine fruticosine|Fruticosine CID_101297603 COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15[C@H]([C@H]4O)C(=O)[C@H]2CN([C@H]31)CCC5 COC=O)Ncccccc6[C@][C@]9CC[C@][C@H][C@H]6O))C=O)[C@H]8CN[C@H]%117)CCC9 InChI=1S/C22H24N2O4/c1-28-19(27)24-14-6-3-2-5-12(14)22-13-11-23-10-4-7-20(18(22)23)8-9-21(22,24)17(26)15(20)16(13)25/h2-3,5-6,13,15,17-18,26H,4,7-11H2,1H3/t13-,15+,17-,18+,20-,21-,22+/m1/s1 UOVOJZZNYJYZNZ-NMTZWQNNSA-N CC1C2CC34CCC25CCCC2CC1C3(C1CCCCC1C4)C25 OC1C2CC34CCC25CCCN2CC1C3(C1CCCCC1N4)C25 O=C1C2CC34CCC25CCCN2CC1C3(c1ccccc1N4)C25 cN(C(=O)OC)C;CO;CC(=O)C;CN(C)C IMPPAT3_PHYID011599 CID_23279773 Fruticosamine fruticosamine|Fruticosamine CID_23279773 CHEMBL96904 ZINC000026666427 COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15[C@H]([C@@H]4O)C(=O)[C@H]2CN([C@H]31)CCC5 COC=O)Ncccccc6[C@][C@]9CC[C@][C@H][C@@H]6O))C=O)[C@H]8CN[C@H]%117)CCC9 InChI=1S/C22H24N2O4/c1-28-19(27)24-14-6-3-2-5-12(14)22-13-11-23-10-4-7-20(18(22)23)8-9-21(22,24)17(26)15(20)16(13)25/h2-3,5-6,13,15,17-18,26H,4,7-11H2,1H3/t13-,15+,17+,18+,20-,21-,22+/m1/s1 UOVOJZZNYJYZNZ-MODNEBOESA-N CC1C2CC34CCC25CCCC2CC1C3(C1CCCCC1C4)C25 OC1C2CC34CCC25CCCN2CC1C3(C1CCCCC1N4)C25 O=C1C2CC34CCC25CCCN2CC1C3(c1ccccc1N4)C25 cN(C(=O)OC)C;CO;CC(=O)C;CN(C)C IMPPAT3_PHYID011600 CID_156511 Dtxsid60996152 hibiscoquinone b CID_156511 CC(C1=CC(=O)C(=O)c2c1cc(C)c(c2O)O)C CCC=CC=O)C=O)cc6ccC)cc6O))O))))))))))C InChI=1S/C14H14O4/c1-6(2)8-5-10(15)13(17)11-9(8)4-7(3)12(16)14(11)18/h4-6,16,18H,1-3H3 VDMDXGNTZWPHEP-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC1=CC(=O)C(=O)cc1;cO IMPPAT3_PHYID011601 CID_102283534 11alpha-Hydroxymanoyl oxide 11α-hydroxymanoyl oxide CID_102283534 ZINC000015168613 C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C C=C[C@@]C)C[C@@H]O)[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H34O2/c1-7-18(4)13-14(21)16-19(5)11-8-10-17(2,3)15(19)9-12-20(16,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1 AMGQEODMUQXGFV-FCZHJMSUSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1CCC2C(C1)CCC1OCCCC12 C=CC;COC;CO IMPPAT3_PHYID011602 CID_102283535 1beta-Hydroxymanoyl oxide 1β-hydroxymanoyl oxide CID_102283535 ZINC000238755880 C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)[C@H]O)CCC6C)C InChI=1S/C20H34O2/c1-7-18(4)12-8-15-19(5,22-18)13-9-14-17(2,3)11-10-16(21)20(14,15)6/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15-,16+,18-,19+,20-/m0/s1 UYLPLVBAMRCOAY-XLQBFBSWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1CCC2C(C1)CCC1OCCCC12 COC;CO;C=CC IMPPAT3_PHYID011603 CID_14219445 11-Oxomanoyl oxide 11-oxomanoyl oxide CID_14219445 C=CC1(C)CC(=O)C2C(O1)(C)CCC1C2(C)CCCC1(C)C C=CCC)CC=O)CCO6)C)CCCC6C)CCCC6C)C InChI=1S/C20H32O2/c1-7-18(4)13-14(21)16-19(5)11-8-10-17(2,3)15(19)9-12-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3 ZKHYAMNFKKHLJM-UHFFFAOYSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC IMPPAT3_PHYID011604 CID_91704179 Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aR,7R)- selina-5,11-diene CID_91704179 CC(=C)C1CCC2(C(=C1)C(C)CCC2)C CC=C)CCCCC=C6)CC)CCC6)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12-13H,1,5-9H2,2-4H3 MZWGOWHEHPSPES-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID011605 CID_9842892 trans-Zeatin glucoside glucoside of trans-zeatin|trans-zeatin glucoside CID_9842892 CHEBI:133210 ZINC000012956064 OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C OC/C=C/CNcncncc6ncn5[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))/C InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 VYRAJOITMBSQSE-HNVSNYHQSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC(N2CNC3CNCNC32)OC1 c1ncc2ncn(C3CCCCO3)c2n1 CO;C/C=C(/C)C;cNC;cnc;cn(C)c;COC IMPPAT3_PHYID011606 CID_45109775 (1R,2R,4S,5R)-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol galactinol CID_45109775 OC[C@@H]1O[C@@H](OC2[C@H](O)[C@H](O)C([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O OC[C@@H]O[C@@H]OC[C@H]O)[C@H]O)C[C@@H][C@H]6O))O))O))))))[C@H][C@@H][C@@H]6O))O))O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m0/s1 VCWMRQDBPZKXKG-AELZVTBBSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1CCC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID011607 CID_101608671 (4R,5S,15R)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one dolicholide CID_101608671 O[C@H]([C@H]([C@H]1CCC2C1(C)CCC1C2COC(=O)C2C1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O O[C@H][C@H][C@H]CCCC5C)CCCC6COC=O)CC7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))[C@@H]C=C)CC)C)))O InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17?,18+,19?,20?,21?,22-,23+,24+,25+,27?,28?/m0/s1 PPFRJNLKWADOTL-SSIUHVNYSA-N CC1CCC2C3CCCC3CCC2C2CCCCC12 OC1OCC2C3CCCC3CCC2C2CCCCC12 O=C1OCC2C3CCCC3CCC2C2CCCCC12 CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID011608 CID_14607933 (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one homodolichosterone CID_14607933 ZINC000137473015 C/C=C(/[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)\C(C)C C/C=C/[C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))O))O))\CC)C InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 DXUFRIYNOOTWEO-HPPPSGJZSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 C/C=C(\C)C;CC(=O)C;CO IMPPAT3_PHYID011609 CID_15351062 4H-Pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6-methyl- 2,3-dihydro-2,5-dihydroxy-6-methyl-4h-pyran-4-one(ddmo) CID_15351062 SCHEMBL397103 OC1CC(=O)C(=C(O1)C)O OCCC=O)C=CO6)C))O InChI=1S/C6H8O4/c1-3-6(9)4(7)2-5(8)10-3/h5,8-9H,2H2,1H3 WIURKZVZWYELHL-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=C1C=COCC1 CC1=C(O)C(=O)CC(O)O1 IMPPAT3_PHYID011610 CID_178999 Lettucenin A 13-oxo-1(10),4(15),5,7(11),8-guaiapentaen-12,6-olide|lettucenin a CID_178999 CHEBI:174240 O=Cc1c(=O)oc2-c1ccc(c1c2C(=C)CC1)C O=Ccc=O)oc-c5ccccc7C=C)CC5)))))C InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3 PATCUDSVUMFCMB-UHFFFAOYSA-N CC1CC2CCCC3CCC(C)C3C2C1 CC1CCC2CCCC3CC(O)OC3C12 C=C1CCc2cccc3cc(=O)oc-3c21 cC=O;c=O;coc;cC(=C)C IMPPAT3_PHYID011611 CID_10241 9-Fluorenone 9h-fluoren-9-one CID_10241 CHEMBL571655 CHEBI:17922 ZINC000000968253 AZ9T83S2AQ SCHEMBL31884 MolPort-000-861-019 O=C1c2ccccc2-c2c1cccc2 O=Ccccccc6-cc9cccc6 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H YLQWCDOCJODRMT-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2CCCCC12 O=C1c2ccccc2-c2ccccc21 cC(=O)c IMPPAT3_PHYID011612 CID_73118 Diasesartemin-(+) diasesartemin CID_73118 CHEMBL453301 ZINC000005663092 COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c2c(c1)OCO2 COcccccc6OC)))OC))))[C@@H]OC[C@H][C@@H]5CO[C@H]5cccOC))ccc6)OCO5 InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20-,21-/m0/s1 DHWUVPPRBIJJKS-PBFVBANWSA-N C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;COC;c1cOCO1 IMPPAT3_PHYID011613 CID_5317426 Furanoeremophilane furanoeremophilane CID_5317426 SCHEMBL12652901 Cc1coc2c1CC1(C)C(C)CCCC1C2 Cccocc5CCC)CC)CCCC6C%10 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3 LCYZOSVRKHROOX-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2CC3OCCC3CC2C1 c1cc2c(o1)CC1CCCCC1C2 coc IMPPAT3_PHYID011614 CID_12310340 Grandiflorenic acid grandiflorenic acid CID_12310340 CHEMBL608137 CHEBI:141130 ZINC000006032270 C=C1C[C@@]23C[C@H]1CC=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C C=CC[C@]C[C@H]5CC=C6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1 RJIPNPHMQGDUBW-RFGKEDTNSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2=CCC1C3 C=C(C)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID011615 CID_95152 Phenyl 3-phenylprop-2-enoate phenyl cinnamate CID_95152 SCHEMBL1055161 O=C(Oc1ccccc1)C=Cc1ccccc1 O=COcccccc6)))))))C=Ccccccc6 InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H NBFNGRDFKUJVIN-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)Oc1ccccc1 cC=CC(=O)Oc IMPPAT3_PHYID011616 CID_161388 (4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid polygalacic acid|polygalacic|Polygalacic acid CID_161388 MolPort-023-220-752 OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@@H]O)C[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H]O)[C@@][C@@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20?,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1 KGGGRGBDMBZXKF-KZMOAHQXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID011617 CID_6440616 (2E,4E)-1-(Pyrrolidin-1-yl)deca-2,4-dien-1-one 1-(2,4-decadienoyl)-pyrrolidine|sarmentine|Sarmentine CID_6440616 CHEMBL2205104 CHEBI:70092 ZINC000005819999 69ACA84TFV SCHEMBL988355 MolPort-027-947-863 CCCCC/C=C/C=C/C(=O)N1CCCC1 CCCCC/C=C/C=C/C=O)NCCCC5 InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+ BFZBGTMIBOQWBA-HRCSPUOPSA-N C1CCCC1 C1CCNC1 C1CCNC1 C/C=C/C=C/C(=O)N(C)C IMPPAT3_PHYID011618 CID_442662 Thymonin majoranin|thymonin|Majoranin|majoranin (4',5,7-trihydroxy-3',6,8-trimethoxyflavone) CID_442662 CHEMBL478416 CHEBI:9582 SCHEMBL20530430 COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC COcccccc6O))))ccc=O)cco6)cOC))ccc6O))O))OC InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 BAIRXMVFPKLWSE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID011619 CID_13893667 Lactuside C lactuside c|Lactuside C CID_13893667 ZINC000034182722 OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]3C(=C2C)C(=O)C=C3C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=O)O[C@@H]5[C@@H]C=C%10C))C=O)C=C5C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)12(5-10-8(2)20(27)30-19(10)14(7)15)28-21-18(26)17(25)16(24)13(6-22)29-21/h4,8,10,12-14,16-19,21-22,24-26H,5-6H2,1-3H3/t8-,10-,12+,13+,14-,16+,17-,18+,19-,21+/m0/s1 ZUNQUEPUGDYLCG-NHDJOBCSSA-N CC1CC2CC(CC3CCCCC3)CC3C(C)CCC3C2C1 OC1CC2CC(OC3CCCCO3)CC3C(O)CCC3C2O1 O=C1CC2CC(OC3CCCCO3)C=C3C(=O)C=CC3C2O1 CO;CO[C@@H](C)OC;COC(=O)C;CC1=CC(=O)C(=C(C)C)C1 IMPPAT3_PHYID011620 CID_13893665 Lactuside A lactuside a|Lactuside A CID_13893665 OC[C@H]1O[C@@H](O[C@H]2C/C=C(/C=O)\CC[C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C/C=C/C=O))\CC[C@@H][C@@H]/C=C/%10\C)))OC=O)[C@H]5C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 TZXUUTQEICXCOH-RYGBUWAXSA-N CC1CC2CCCCCC(CC3CCCCC3)CCC2C1 OC1CC2CCCCCC(OC3CCCCO3)CCC2O1 O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1 CO;CO[C@@H](C)OC;C/C=C(/C=O)C;C/C(=C\C)C;COC(=O)C IMPPAT3_PHYID011621 CID_10455028 Macrocliniside A macrocliniside a|Macrocliniside A CID_10455028 CHEMBL3622760 ZINC000137937473 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2C[C@H](C3=C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5C[C@H]C%10=C))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 ARJUJAMZTUUZNZ-NJQUUYHGSA-N CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12 C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12 CO;CO[C@@H](C)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011622 CID_101733495 Jacquilenin jacquilenin CID_101733495 OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@H]([C@@H]12)OC(=O)[C@H]3C OCC=CC=O)C=CC)CC[C@@H][C@H][C@@H]%107)OC=O)[C@H]5C InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14+/m0/s1 SNIFBMIPCYBVSS-UVJIQFMESA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 CO;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID011623 CID_14163574 11beta,13-Dihydro-8-deoxylactucin 8-desoxylactucin and its 11,13-dihydro derivative(jacquinelin) CID_14163574 CHEMBL448636 CHEBI:90279 ZINC000040379019 SCHEMBL14215976 OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C OCC=CC=O)C=CC)CC[C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1 SNIFBMIPCYBVSS-LMVZTGKYSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2CCCC3C(O)CCC3C2O1 O=C1CC2CCC=C3C(=O)C=CC3C2O1 CO;CC1=CC(=O)C(=C(C)C)C1;COC(=O)C IMPPAT3_PHYID011624 CID_14543446 Cucurbitadienol 10-alpha-cucurbita-5-24-dien-3-beta-ol|10alpha-cucurbita-4,24-dien-3beta-ol|cucurbitadienol|10α-cucurbita-5, 24-dien-3β-ol CID_14543446 CHEMBL497823 CHEBI:62456 ZINC000006491681 MolPort-039-338-727 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C)))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 WSPRAEIJBDUDRX-FBJXRMALSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID011625 CID_5474792 22-Deoxoisocucurbitacin D 22-deoxoisocucurbitacin d|22-deoxoisocucurbitacin D CID_5474792 CHEBI:168010 O=C1CC2C(=CCC3C2(C)C(=O)CC2(C3(C)CC(C2C(C/C=C/C(O)(C)C)(O)C)O)C)C(C1O)(C)C O=CCCC=CCCC6C)C=O)CCC6C)CCC5CC/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6O))C)C InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ LTAMPOZNZZLEID-FMIVXFBMSA-N CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 CC(=O)C;CO;CC=C(C)C;C/C=C/C IMPPAT3_PHYID011626 CID_101280199 (2R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 22-deoxocucurbitacin d|22-doxocucurbitacin d|22-deoxocucurbitacin D|Cucurbitacin D,22-deoxo|22-deoxocucurbitacin-d CID_101280199 ZINC000255219615 O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C O[C@@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+/t18-,19-,20-,21+,23+,27+,28-,29+,30+/m1/s1 IJFYQSUPMMVTOA-KUEPKPSOSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;CC(=O)C;CC=C(C)C;C/C=C/C IMPPAT3_PHYID011627 CID_847 Methionine sulfoxide methionine sulphoxide CID_847 CHEBI:49033 O74B4F6OYL SCHEMBL995666 MolPort-000-156-735 CS(=O)CCC(C(=O)O)N CS=O)CCCC=O)O))N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N CS(C)=O;CC(=O)O;CN IMPPAT3_PHYID011628 CID_5281126 Punicic acid oleostearic (trichosanic) acid|trichosanic acid|punicic acid CID_5281126 CHEBI:8638 ZINC000016343346 VFQ03H211O SCHEMBL158967 MolPort-046-683-752 CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O CCCC/C=C\C=C\C=C/CCCCCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9- CUXYLFPMQMFGPL-BGDVVUGTSA-N C/C=C\C=C\C=C/C;CC(=O)O IMPPAT3_PHYID011629 CID_560157 2-O-Methylpentofuranose 2-o-methyl-d-xylose CID_560157 COC1C(O)OC(C1O)CO COCCO)OCC5O))CO InChI=1S/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3 STGXGJRRAJKJRG-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC;COC(O)C;CO IMPPAT3_PHYID011630 CID_472768 Bryonolic acid 20-epibryonolic acid CID_472768 CHEMBL482596 CHEBI:172017 ZINC000032024272 MolPort-035-706-317 O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C)))))))))C InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1 BHVJSLPLFOAMEV-FPLINDMSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=C(C)C)C;CC(=O)O IMPPAT3_PHYID011631 CID_15756408 Bryonolol bryonolol CID_15756408 CHEMBL484238 ZINC000040939324 MolPort-039-339-171 OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OC[C@]C)CC[C@][C@@H]C6)[C@]C)CCC=C[C@]6CC%10))C))CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1 ZTFHGNGMNAIRAI-QWNCWLTKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=C(C)C)C IMPPAT3_PHYID011632 CID_86346375 Methyl-o-D-galacturonate methyl d-galacturonate CID_86346375 X890382180 SCHEMBL933475 MolPort-035-758-134 COC(=O)[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O COC=O)[C@H][C@@H][C@@H][C@H]C=O))O))O))O))O InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h2-6,9-12H,1H3/t3-,4+,5+,6-/m0/s1 UNSKAUSCLTVFGO-KCDKBNATSA-N COC(C)=O;CC=O;CO IMPPAT3_PHYID011633 CID_129824644 Stigmasta-7,22-dien-3beta,4beta-diol stigmasta-7,22-dien-3beta,4beta-diol CID_129824644 CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H]([C@@H]2O)O)C CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h8-10,18-20,22-27,30-31H,7,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25?,26+,27-,28-,29-/m1/s1 RVSUMDCPZDZVRT-FECVESBUSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=CC;CC=C(C)C;CO IMPPAT3_PHYID011634 CID_717531 3,4-Dimethoxycinnamic acid 3,4-di-O-methylcaffeic acid|3,4-di-o-methylcaffeic acid|3,4-di-o-methylcaffeic acid|3,4-dimethoxycinnamic acid|3,4-dimethoxycinnamic-acid CID_717531 CHEMBL320295 CHEBI:86549 ZINC000000116202 BVZ841PVJL SCHEMBL81317 MolPort-000-489-707 COc1cc(/C=C/C(=O)O)ccc1OC COccc/C=C/C=O)O))))ccc6OC InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ HJBWJAPEBGSQPR-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)O IMPPAT3_PHYID011635 CID_7507 Cyclohexanemethanol cyclohexylmethanol CID_7507 ZINC000001680819 4VDR6634UG SCHEMBL20903 MolPort-001-779-796 OCC1CCCCC1 OCCCCCCC6 InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2 VSSAZBXXNIABDN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID011636 CID_534429 2-Pentadecyn-1-ol 2-pentadecyn-1-ol CID_534429 SCHEMBL1537343 CCCCCCCCCCCCC#CCO CCCCCCCCCCCCC#CCO InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-12,15H2,1H3 PFHRFJSUAGQBFE-UHFFFAOYSA-N CC#CC;CO IMPPAT3_PHYID011637 CID_8442 Piperonyl sulfoxide sulphoxide CID_8442 CHEMBL3184866 CHEBI:82267 WOR3CS513R SCHEMBL2716 CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C CCCCCCCCS=O)CCcccccc6)OCO5)))))))))C InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3 ATTZFSUZZUNHBP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 CS(C)=O;c1cOCO1 IMPPAT3_PHYID011638 CAS_28500-03-0 Petunidin-3-arabinoside petunidin-3-arabinoside|Petunidin-3-arabinoside COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O.[Cl-] COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O.[Cl-] InChI=1S/C21H20O11.ClH/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20;/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26);1H/t13-,18-,19+,21-;/m0./s1 DGLWRNZJQCODBU-IMBWBGPSSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 [Cl-];cOC;cO;c[o+]c;cO[C@@H](C)OC;CO IMPPAT3_PHYID011639 CID_101473393 Lagerine lagerine|Lagerine CID_101473393 ZINC000238769949 COc1ccc2c(c1O)Oc1ccc(cc1)CCC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 COcccccc6O))Occcccc6))CCC=O)O[C@@H]C[C@@H]%14NCCCC[C@@H]6C%10 InChI=1S/C25H29NO5/c1-29-22-11-10-20-21-15-19(14-17-4-2-3-13-26(17)21)30-23(27)12-7-16-5-8-18(9-6-16)31-25(20)24(22)28/h5-6,8-11,17,19,21,28H,2-4,7,12-15H2,1H3/t17-,19+,21+/m1/s1 OBHAUUFTXJOWIW-LMNJBCLMSA-N CC1CCC2CCC(CC2)CC2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCC(CC2)OC2CCCCC2C2CC(CC3CCCCN32)O1 O=C1CCc2ccc(cc2)Oc2ccccc2C2CC(CC3CCCCN32)O1 cOC;cO;cOc;CC(=O)OC;CN(C)C IMPPAT3_PHYID011640 CID_91810628 Delphinidin-3-o-arabinoside delphinidin-3-arabinoside CID_91810628 CHEBI:169736 8KIE206XHA MolPort-039-338-989 Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O.[Cl-] OcccO)ccc6)[o+]ccc6)O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)O))O.[Cl-] InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1 BQQCUFJAUJKCKH-GOWHUIJJSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 cO;c[o+]c;cO[C@@H](C)OC;CO;[Cl-] IMPPAT3_PHYID011641 CID_91810654 Malvidin 3-arabinoside malvidin 3-arabinoside|malvidin-3-arabinoside|Malvidin 3-arabinoside CID_91810654 P80A93IF7N MolPort-039-338-984 COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O.[Cl-] COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O.[Cl-] InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21;/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27);1H/t13-,18-,20+,22-;/m0./s1 FXWDXPVECLXGRZ-XIGYXKQDSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 cO;cOC;[Cl-];c[o+]c;cO[C@@H](C)OC;CO IMPPAT3_PHYID011642 CID_5351247 Dequadin decamine CID_5351247 Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[Cl-] NcccC)[n+]cc6cccc6))))))CCCCCCCCCC[n+]cC)cccc6cccc6))))))N.[Cl-] InChI=1S/C30H38N4.ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;1H/p+1 IHLKQCODTQXANL-UHFFFAOYSA-O C(CCCCCC1CCCC2CCCCC12)CCCCC1CCCC2CCCCC12 C(CCCCCN1CCCC2CCCCC21)CCCCN1CCCC2CCCCC21 c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21 cN;[Cl-];c[n+](C)c IMPPAT3_PHYID011643 CID_78385190 Lagerstroemine lagerstroemine|Lagerstroemine CID_78385190 COc1c(OC)ccc2c1-c1cc(CCC(=O)OC3CC2N2CCCCC2C3)ccc1O COccOC))cccc6-cccCCC=O)OCCC%12NCCCCC6C%10))))))))))))))ccc6O InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3 RYMSMTOEKVDTDB-UHFFFAOYSA-N CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 O=C1CCc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 cOC;COC(=O)C;CN(C)C;cO IMPPAT3_PHYID011644 CID_12303641 24-Ethylcholest-5-en-3-ol 24-ethylcholest-5-en-3-ol CID_12303641 SCHEMBL6138901 CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C CCCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23?,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-QPMPSIPTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID011645 CHEMSPIDER_10236744 Decinine decinine COc1cc2-c3cc(CCC(=O)O[C@@H]4C[C@@H](c2cc1OC)N1CCCC[C@H]1C4)ccc3O COccc-cccCCC=O)O[C@@H]C[C@@H]c%12cc%16OC)))))NCCCC[C@H]6C%10))))))))))))))ccc6O InChI=1S/C26H31NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3/t17-,18-,22-/m0/s1 CUPVWBKZXUQNOL-SPEDKVCISA-N CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 O=C1CCc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 cOC;CC(=O)OC;CN(C)C;cO IMPPAT3_PHYID011646 CID_176717 Verticillatine (Rauwolfia) verticillatine CID_176717 OC1OCC2C3C1C1Cc4c(C(C3)[N+]1(C2C)C)[nH]c1c4cc(O)cc1 OCOCCCC6CCccCC8)[N+]6C%10C))C)))[nH]cc5ccO)cc6 InChI=1S/C20H24N2O3/c1-9-14-8-25-20(24)18-12(14)6-17-19-13(7-16(18)22(9,17)2)11-5-10(23)3-4-15(11)21-19/h3-5,9,12,14,16-18,20-21,24H,6-8H2,1-2H3/p+1 FJKICKPAGXMAIN-UHFFFAOYSA-O C1CCC2C(C1)CC1C2CC2C3CCCC4CC2C1CC43 C1CCC2C(C1)NC1C2CC2C3COCC4CN2C1CC43 c1ccc2c3c([nH]c2c1)C1CC2C4COCC2C(C3)[NH+]1C4 COC(O)C;C[N+](C)(C)C;c[nH]c;cO IMPPAT3_PHYID011647 CID_22210 1,1-Dibutoxybutane 1,1-dibutoxybutane|lageracetal CID_22210 ZINC000005514072 SCHEMBL351162 MolPort-001-787-478 CCCC(OCCCC)OCCCC CCCCOCCCC)))))OCCCC InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3 WQRBJFZKPWPIJD-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID011648 CID_13915428 3-O-methylellagic acid 3-o-methylellagic acid|3-O-methylellagic acid CID_13915428 CHEMBL564351 ZINC000012153115 SCHEMBL2355138 MolPort-047-581-997 COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))O InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3 FAARLWTXUUQFSN-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cOC;cO;coc;c=O IMPPAT3_PHYID011649 CID_72993385 6-Hydroxycarvotanacetone 6-h ydroxycarvotanacetone|6-hydroxy!carvotanacetone CID_72993385 CC(C1CC=C(C(=O)C1O)C)C CCCCC=CC=O)C6O)))C)))))C InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,6,8,10,12H,5H2,1-3H3 CSTXLFNLXWTVDQ-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C;CO IMPPAT3_PHYID011650 CID_11064033 Laggerol laggerol|Laggerol CID_11064033 CC(C(CC/C(=C\1/CCC(=CC1)C)/C)O)C CCCCC/C=C/CCC=CC/6))C)))))/C))))O))C InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,15-16H,6-10H2,1-4H3/b14-13+ XOEKQGYKSZKEDE-BUHFOSPRSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 C/C(=C(/C)C)C;CC=C(C)C;CO IMPPAT3_PHYID011651 CID_101618849 Alboside A alboside a CID_101618849 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(C2C(=O)C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CCC6C=O)C)))CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O10/c1-6(18)10-7-2-3-23-14(22)8(7)5-24-15(10)26-16-13(21)12(20)11(19)9(4-17)25-16/h5,7,9-13,15-17,19-21H,2-4H2,1H3/t7?,9-,10?,11-,12+,13-,15+,16+/m1/s1 ONWIFIWSHIQJQH-MQQNBHHUSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(C)=O IMPPAT3_PHYID011652 CID_15726446 Alboside B alboside b CID_15726446 OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)(O)OCC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=CCC6CC)O)OCC6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-17(23)10-7(3-4-26-17)8(14(22)24-2)6-25-15(10)28-16-13(21)12(20)11(19)9(5-18)27-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7?,9-,10?,11-,12+,13-,15?,16+,17?/m1/s1 WHAPPFLYHSDHAN-UDGLQPROSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(OC2OCCC3CCOCC32)OC1 C1=CC2CCOCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=COC(O[C@@H](C)OC)CC1;COC(C)(O)C IMPPAT3_PHYID011653 CID_15726439 Caryoptoside caryoptoside CID_15726439 OC[C@H]1O[C@@H](OC2OC=C(C3C2[C@@](C)(O)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=CCC6[C@@]C)O)[C@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15?,16+,17+/m1/s1 VIXATJMNFXMPDC-FUSKDXJMSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=COC(O[C@@H](C)OC)CC1 IMPPAT3_PHYID011654 CID_91750212 3-alpha-Hydroxy-manool 3- α -hydroxy-manool|3-α-hydroxy-manool|3-alpha-Hydroxy-manool CID_91750212 ZINC000231213035 C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)(O)C C=C[C@]CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))))))O)C InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17+,19+,20+/m0/s1 BPVLHHCARIEPNP-OCBLOMHFSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;C=C(C)C;CO IMPPAT3_PHYID011655 CID_20839507 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate eurostoside CID_20839507 CHEMBL1080020 ZINC000049775277 MolPort-005-944-661 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5O)))COC=O)/C=C/cccccc6))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H28O11/c25-10-17-20(29)21(30)22(31)24(34-17)35-23-19-13(9-16(27)15(19)7-8-32-23)11-33-18(28)6-3-12-1-4-14(26)5-2-12/h1-9,15-17,19-27,29-31H,10-11H2/b6-3+/t15-,16+,17+,19+,20+,21-,22+,23-,24-/m0/s1 DQTBTFHCLVMGBP-WXUDOLSOSA-N CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21 OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21 O=C(C=Cc1ccccc1)OCC1=CCC2C=COC(OC3CCCCO3)C12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;CC(=CC)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011656 CID_21637592 Lamalbid lamalbid CID_21637592 CHEMBL1079619 ZINC000049774719 SCHEMBL9056954 MolPort-019-937-265 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 HHDWDLBSGSYIQQ-GNDDPXJISA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID011657 CID_10042942 Predicentrine predicentrine|Predicentrine CID_10042942 CHEMBL404136 COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1OC)N(C)CC4 COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14OC))))))NC)CC6 InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 OUTYMWDDJORZOH-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID011658 CID_53266 Magnocurarine magnocurarine|Magnocurarine CID_53266 CHEMBL1187634 CHEBI:80846 MolPort-044-727-553 COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C COcccCC[N+][C@@H]c6cc%10O))))Ccccccc6))O)))))))C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 CLWOXNLVWMXBRD-QGZVFWFLSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cOC;cO;C[N+](C)(C)C IMPPAT3_PHYID011659 CID_68635 Sanguinarium Chloride sanguinarine chloride CID_68635 CHEMBL490129 B8Z8J4400H SCHEMBL43290 MolPort-003-939-254 C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2.[Cl-] C[n+]cccOCOc5ccc9cc%13cccOCOc5cc9cc%13.[Cl-] InChI=1S/C20H14NO4.ClH/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;/h2-8H,9-10H2,1H3;1H/q+1;/p-1 GIZKAXHWLRYMLE-UHFFFAOYSA-M C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 c[n+](C)c;c1cOCO1;[Cl-] IMPPAT3_PHYID011660 CID_3083590 Sylvatesmin +-phillygenin|phillygenin|sylvatesmin|Phillygenin|Sylvatesmin CID_3083590 CHEMBL2260010 ZINC000005037520 886IAL08GN SCHEMBL10052265 MolPort-001-741-029 COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O COcccccc6OC)))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1 CPJKKWDCUOOTEW-YJPXFSGGSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC;cO IMPPAT3_PHYID011661 CID_21634995 Lansioside A lansioside a CID_21634995 CHEBI:66545 ZINC000096085625 SCHEMBL7147620 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC(=C)[C@@H]3CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CCC=C)[C@@H]6CC[C@H]C=CC[C@H][C@]6C)CCC=O)O)))))C=C)C)))))C))))))))))C))))))[C@@H][C@H][C@@H]6O))O))NC=O)C InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1 DPUBTAIUQYXFDA-RAWPCXBLSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1 CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1 C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1 CO;CC(=O)O;C=C(C)C;CO[C@@H](C)OC;CC(=O)NC;CC=C(C)C IMPPAT3_PHYID011662 CID_21634997 Lansinoside B lansioside b|Lansioside B|lansinoside b CID_21634997 ZINC000255225726 SCHEMBL9618340 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC(=C)[C@@H]3CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CCC=C)[C@@H]6CC[C@H]C=CC[C@H][C@]6C)CCC=O)O)))))C=C)C)))))C))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39)/t23-,24-,25-,26+,27-,28-,30+,31-,32+,33-,35-,36+/m0/s1 LESZSAQXPRFCAF-LMHKROJUSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1 CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1 C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1 CO;CC(=O)O;C=C(C)C;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID011663 CID_73816952 Lansioside C lansioside c|Lansioside C CID_73816952 OC(=O)CCC1(C)C(CCC2C(=C)CCC3C2(C)CCC(C3(C)C)OC2OCC(C(C2O)O)O)C(=CCC1C(=C)C)C OC=O)CCCC)CCCCC=C)CCCC6C)CCCC6C)C))OCOCCCC6O))O))O)))))))))))))))))C=CCC6C=C)C)))))C InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38) ILGQYZQREAJTIJ-UHFFFAOYSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1 CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1 C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1 CC(=O)O;CO;CC=C(C)C;C=C(C)C;COC(C)OC IMPPAT3_PHYID011664 CID_101289825 3-[(1S,2S,6S)-2-[2-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid lansic acid CID_101289825 ZINC000257547833 OC(=O)CC[C@]1(C)[C@@H](CC[C@@H]2C(=CC[C@@H]([C@@]2(C)CCC(=O)O)C(=C)C)C)C(=C)CC[C@H]1C(=C)C OC=O)CC[C@]C)[C@@H]CC[C@@H]C=CC[C@@H][C@@]6C)CCC=O)O)))))C=C)C)))))C)))))C=C)CC[C@H]6C=C)C InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24+,25-,26+,29-,30+/m0/s1 SYTWWAZKYVYTTQ-KDCFHFQWSA-N CC1CCCCC1CCC1CCCCC1 CC1CCCCC1CCC1CCCCC1 C=C1CCCCC1CCC1C=CCCC1 CC(=O)O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID011665 CID_73820465 Dukunolide A dukunolide a CID_73820465 CHEBI:172707 O=C1OC2(C3(C1O3)C(C)(C)C(=O)C1(C2(O)C2=C3C(=CCCC3(C(OC2=O)c2cocc2)C)C1)O)C O=COCCC5O3))CC)C)C=O)CC6O)C=CC=CCCC6COC%10=O)))ccocc5))))))C)))))C6)))))O)))))C InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3 BATTZJIKLZSIAU-UHFFFAOYSA-N CC1CC23CC2C(C)CC3C2C1CC1CCCC3C(C4CCCC4)CC(C)C2C13 OC1CC23OC2C(O)OC3C2C1CC1CCCC3C(C4CCOC4)OC(O)C2C13 O=C1OC(c2ccoc2)C2CCC=C3CC4C(=O)CC56OC5C(=O)OC6C4C1=C32 CC12COC(=O)C1O2;CO;CC(=O)C;CC=C(C)C1=C(C)C(=O)OCC1;coc IMPPAT3_PHYID011666 CID_73820466 Dukunolide B dukunolide b CID_73820466 O=C1OC2(C3(C1O3)C(C)(C)C(=O)C1(C2(O)C2=C3C4(C1)OC4CCC3(C(OC2=O)c1cocc1)C)O)C O=COCCC5O3))CC)C)C=O)CC6O)C=CCC6)OC3CCC7COC%11=O)))ccocc5))))))C))))))))))O)))))C InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3 CDCHBVSDWNDPOE-UHFFFAOYSA-N CC1CC23CC2C(C)CC3C2C1CC13CC1CCC1C(C4CCCC4)CC(C)C2C13 OC1CC23OC2C(O)OC3C2C1CC13OC1CCC1C(C4CCOC4)OC(O)C2C13 O=C1OC(c2ccoc2)C2CCC3OC34CC3C(=O)CC56OC5C(=O)OC6C3C1=C24 CC12COC(=O)C1O2;CC(=O)C;CO;CC1=C(CCOC1=O)C1(C)OC1C;coc IMPPAT3_PHYID011667 CID_101419918 [(2S,3R,6R,8S,11R,12R,18R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-dien-12-yl] acetate dukunolide c CID_101419918 CC(=O)O[C@@H]1C2=CCCC3(C2=C([C@@]2([C@@]1(O)C(=O)C(C)(C)[C@]14[C@]2(C)OC(=O)[C@@H]4O1)O)C(=O)O[C@H]3c1ccoc1)C CC=O)O[C@@H]C=CCCCC6=C[C@@][C@@]%10O)C=O)CC)C)[C@@][C@]6C)OC=O)[C@@H]5O6)))))))))O))C=O)O[C@H]6cccoc5))))))))))C InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3/t17-,18+,19-,24?,25+,26-,27+,28+/m0/s1 HOJFTRARYIFTJU-KGARTDGWSA-N CC1CC23CC2C(C)CC3C2C1CC1CCCC3C(C4CCCC4)CC(C)C2C13 OC1CC23OC2C(O)OC3C2C1CC1CCCC3C(C4CCOC4)OC(O)C2C13 O=C1OC(c2ccoc2)C2CCC=C3CC4C(=O)CC56OC5C(=O)OC6C4C1=C32 CC(=O)OC;CC=C(C)C1=C(C)C(=O)OCC1;CO;CC(=O)C;C[C@@]12COC(=O)[C@@H]1O2;coc IMPPAT3_PHYID011668 CHEMSPIDER_35014007 Dukunolide D Dukunolide D O=C1CC2C(O1)(C)C1(O)C3=C4C(=CCCC4(C(OC3=O)c3cocc3)C)CC1(C(=O)C2(C)C)O O=CCCCO5)C)CO)C=CC=CCCC6COC%10=O)))ccocc5))))))C)))))CC6C=O)C%10C)C)))O InChI=1S/C26H28O8/c1-22(2)15-10-16(27)34-24(15,4)26(31)18-17-13(11-25(26,30)21(22)29)6-5-8-23(17,3)19(33-20(18)28)14-7-9-32-12-14/h6-7,9,12,15,19,30-31H,5,8,10-11H2,1-4H3 WUQGZJQZKDLECQ-UHFFFAOYSA-N CC1CC2CC(C)C3CC4CCCC5C(C6CCCC6)CC(C)C(C45)C3C2C1 OC1CC2CC(O)C3CC4CCCC5C(C6CCOC6)OC(O)C(C45)C3C2O1 O=C1CC2CC(=O)C3CC4=CCCC5C4=C(C(=O)OC5c4ccoc4)C3C2O1 COC(=O)C;CO;CC=C(C)C1=C(C)C(=O)OCC1;coc;CC(=O)C IMPPAT3_PHYID011669 CID_131751857 Dukunolide E dukunolide e CID_131751857 O=C1CC2C(O1)(C)C1(O)C3=C4C5(CC1(C(=O)C2(C)C)O)OC5CCC4(C(OC3=O)c1cocc1)C O=CCCCO5)C)CO)C=CCCC6C=O)C%10C)C)))O)))OC3CCC7COC%11=O)))ccocc5))))))C InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3 HQKQACOUFFEUAD-UHFFFAOYSA-N CC1CC2CC(C)C3CC45CC4CCC4C(C6CCCC6)CC(C)C(C3C2C1)C45 OC1CC2CC(O)C3CC45OC4CCC4C(C6CCOC6)OC(O)C(C3C2O1)C45 O=C1CC2CC(=O)C3CC45OC4CCC4C5=C(C(=O)OC4c4ccoc4)C3C2O1 COC(=O)C;CO;CC1=C(CCOC1=O)C1(C)OC1C;CC(=O)C;coc IMPPAT3_PHYID011670 CID_77314 Methyl 3-butenoate methyl but-3-enoate CID_77314 ZINC000000389875 SCHEMBL183554 MolPort-001-792-904 COC(=O)CC=C COC=O)CC=C InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3 GITITJADGZYSRL-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID011671 CID_520082 Methyl 5-hexenoate methyl hex-5-enoate CID_520082 ZINC000002567301 SCHEMBL514869 MolPort-028-746-643 C=CCCCC(=O)OC C=CCCCC=O)OC InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3 ASKDFGVMJZMYEM-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID011672 CID_5365738 4-Hexenoic acid, methyl ester methyl (e)-hex-4-enoate CID_5365738 ZINC000033841512 SCHEMBL1759110 C/C=C/CCC(=O)OC C/C=C/CCC=O)OC InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3-4H,5-6H2,1-2H3/b4-3+ MEZYCNMPBPQTLK-ONEGZZNKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID011673 CID_69963 5-Hexen-1-ol hex-5-en-1-ol CID_69963 ZINC000001845660 57PD1RF6G7 SCHEMBL41920 MolPort-001-760-701 OCCCCC=C OCCCCC=C InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2 UIZVMOZAXAMASY-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID011674 CID_70697930 Lansiolic acid lansiolic acid CID_70697930 CHEMBL4214854 CHEBI:67483 ZINC000096085797 OC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C(=CC[C@H]1C(=C)C)C OC=O)CC[C@]C)[C@@H]CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))C=CC[C@H]6C=C)C)))))C InChI=1S/C30H48O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-26,31H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,26-,29-,30+/m0/s1 VEQOUQWWEZDGIO-PIGJLUHJSA-N CC1CCC2CCCCC2C1CCC1CCCCC1 CC1CCC2CCCCC2C1CCC1CCCCC1 C=C1CCC2CCCCC2C1CCC1C=CCCC1 CC(=O)O;C=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID011675 CID_6436598 Rehmannic acid lantadene a|Lantadene A|22β-angeloyloxy-3-oxo-olean-12-en-28-oic acid (lantadene a)|22β-angeloyloxy-3-oxo-olean-12-en-28-oic acid (lantadene a)|lantadenes a CID_6436598 CHEMBL510691 ZINC000042835006 9SK62WCU1W MolPort-039-052-678 C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)/C C/C=C\C=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O))))))))))/C InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 KCLIRHUTOPOHKJ-LSZVMECJSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 C/C=C(/C)C(=O)OC;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011676 CID_15560077 Lantadene B lantadene b|Lantadene B|lantadene b=dimethylacryloyloxy-oleanolic acid|lantadenes b CID_15560077 CHEMBL2413418 ZINC000059200479 A54682CY7G CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C CC=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O)))))))))))C InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 VYPAPFHUHDWCBI-QQAPFUPGSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(C)=CC(=O)OC;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011677 CID_9397 Perfluorotributylamine perfluorotributylamine CID_9397 CHEBI:38854 ZINC000087515293 3702Y1HQ6O SCHEMBL36219 MolPort-000-158-131 FC(C(C(C(F)(F)F)(F)F)(F)F)(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F FCCCCF)F)F))F)F))F)F))NCCCCF)F)F))F)F))F)F))F)F))CCCCF)F)F))F)F))F)F))F)F)))F InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33 RVZRBWKZFJCCIB-UHFFFAOYSA-N CF;CN(C)C IMPPAT3_PHYID011678 CHEMSPIDER_8505619 5-Methoxy-2,2-dimethylindan-1-one 5-methoxy-2,2-dimethylindan-1-one COc1ccc2c(c1)CC(C2=O)(C)C COcccccc6)CCC5=O))C)C InChI=1S/C12H14O2/c1-12(2)7-8-6-9(14-3)4-5-10(8)11(12)13/h4-6H,7H2,1-3H3 ZENPNFPJVPODJW-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 cOC;cC(=O)C IMPPAT3_PHYID011679 CID_6429206 Muurola-4,11-diene muurola-4,11-diene CID_6429206 CC1CCC2C(=C(CCC2C)C(=C)C)C1 CCCCCC=CCCC6C))))C=C)C)))C6 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h11-12,14H,1,5-9H2,2-4H3 BDGCRWMOCSWZSC-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C(=C(C)C)C IMPPAT3_PHYID011680 CID_91747477 Helifolen-15-al helifolen-15-al CID_91747477 O=CC1CCC2C31CCC(C=C3)(C2(C)C)C O=CCCCCC5CCCC=C6))C6C)C))C InChI=1S/C15H22O/c1-13(2)12-5-4-11(10-16)15(12)8-6-14(13,3)7-9-15/h6,8,10-12H,4-5,7,9H2,1-3H3 IHDVAQYHWXGXMH-UHFFFAOYSA-N C1CC2CC3CCC2(C1)CC3 C1CC2CC3CCC2(C1)CC3 C1=CC23CCCC2CC1CC3 CC=O;CC=CC IMPPAT3_PHYID011681 CID_91747469 1,12-Epoxycadina-3,11-diene 1,12-epoxycadina-3,11-diene CID_91747469 CC1=CCC23C(C1)C(CCC3C)C(=C)CO2 CC=CCCCC6)CCCC6C))))C=C)CO6 InChI=1S/C15H22O/c1-10-6-7-15-12(3)4-5-13(14(15)8-10)11(2)9-16-15/h6,12-14H,2,4-5,7-9H2,1,3H3 UVENIXMYKAFBBY-UHFFFAOYSA-N CC1CCC23CCCCC2C1CCC3 CC1COC23CCCCC2C1CCC3 C=C1COC23CC=CCC2C1CCC3 CC=C(C)C;C=C(C)C;COC IMPPAT3_PHYID011682 CHEMSPIDER_4934581 Acorα-2,4(15)-dien-11-ol acorα-2,4(15)-dien-11-ol C=C1CC[C@@]2(C=C1)[C@H](C)CC[C@H]2C(O)(C)C C=CCC[C@@]C=C6))[C@H]C)CC[C@H]5CO)C)C InChI=1S/C15H24O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,9,12-13,16H,1,5-6,8,10H2,2-4H3/t12-,13+,15+/m1/s1 RWWKEKDASZBAER-IPYPFGDCSA-N CC1CCC2(CCCC2)CC1 CC1CCC2(CCCC2)CC1 C=C1C=CC2(CCCC2)CC1 C=C(C)C=CC;CO IMPPAT3_PHYID011683 CID_6429203 10-Epi-acora-3,5-dien-11-ol 10-epi-acora-3,5-dien-11-ol CID_6429203 CC1=CC[C@]2(C=C1)[C@H](C)CC[C@@H]2C(O)(C)C CC=CC[C@]C=C6))[C@H]C)CC[C@@H]5CO)C)C InChI=1S/C15H24O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7-9,12-13,16H,5-6,10H2,1-4H3/t12-,13-,15-/m1/s1 AQVXTKFYDNDQTE-UMVBOHGHSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(C=C1)CCCC2 CC1=CCCC=C1;CO IMPPAT3_PHYID011684 CID_91747475 (E)-sesquithujen-12-al (e)-sesquithujen-12-al CID_91747475 O=C/C(=C/CC[C@@H]([C@@]12CC=C([C@H]2C1)C)C)/C O=C/C=C/CC[C@@H][C@]CC=C[C@H]5C6))C)))))C)))))/C InChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,7,10,13-14H,4,6,8-9H2,1-3H3/b11-5+/t13-,14+,15+/m0/s1 XKPPRLYPVCYPRO-PPUYGKSJSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 C/C=C(\C)C=O;CC=C(C)C IMPPAT3_PHYID011685 CID_91747473 11-Epi-6,10-epoxybisabol-3-en-12-al 11-epi-6,10-epoxybisabol-3-en-12-al CID_91747473 O=CC(C1CC[C@@H](C2C(O1)CC(=CC2)C)C)C O=CCCCC[C@@H]CCO7)CC=CC6))C)))))C)))))C InChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,9,11-15H,5-8H2,1-3H3/t11-,12?,13?,14?,15?/m0/s1 NPSHXIOPYGVQEX-DYQPHDICSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2OC1 C1=CCC2OCCCCC2C1 CC=O;COC;CC=C(C)C IMPPAT3_PHYID011686 CID_91747478 Italicen-15-al (2,11-cycloacor-3-en-15-al) italicen-15-al (2,11-cycloacor-3-en-15-al) CID_91747478 O=C[C@H]1CC[C@H]2[C@]31CCC(=C[C@@H]3C2(C)C)C O=C[C@H]CC[C@H][C@@]5CCC=C[C@@H]6C8C)C))))C InChI=1S/C15H22O/c1-10-6-7-15-11(9-16)4-5-12(15)14(2,3)13(15)8-10/h8-9,11-13H,4-7H2,1-3H3/t11-,12-,13-,15-/m1/s1 XKMOWTLNXQILQC-RGCMKSIDSA-N C1CCC23CCCC2CC3C1 C1CCC23CCCC2CC3C1 C1=CC2CC3CCCC23CC1 CC=O;CC(C)=CC IMPPAT3_PHYID011687 CID_91747472 11-Epi-6,10-epoxybisabol-2-en-12-al 11-epi-6,10-epoxybisabol-2-en-12-al CID_91747472 O=CC(C1CC[C@@H](C2C(O1)CC(C)C=C2)C)C O=CCCCC[C@@H]CCO7)CCC)C=C6))))))C)))))C InChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,6,9-15H,5,7-8H2,1-3H3/t10?,11-,12?,13?,14?,15?/m0/s1 HAICQTPYRLMCFN-ZOHUBXJXSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2OC1 C1=CC2CCCCOC2CC1 CC=O;COC;CC=CC IMPPAT3_PHYID011688 CID_6429179 (Z)-nuciferal (z)-nuciferal CID_6429179 O=C/C(=C\CCCCc1ccc(cc1)C)/C O=C/C=C\CCCCcccccc6))C))))))))))/C InChI=1S/C15H20O/c1-13-8-10-15(11-9-13)7-5-3-4-6-14(2)12-16/h6,8-12H,3-5,7H2,1-2H3/b14-6- IZFSDKNXOMAAQL-NSIKDUERSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(/C)C=O IMPPAT3_PHYID011689 CID_91747476 (E)-trans-alpha-bergamota-2,10-dien-12-al (e)-trans-alpha-bergamota-2,10-dien-12-al|(e)-trans-α-bergamota-2,10-dien-12-al CID_91747476 O=C/C(=C/CC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)/C O=C/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1 QWQJWQIDOZWIKY-MCKJQBSKSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 C/C=C(\C)C=O;CC=C(C)C IMPPAT3_PHYID011690 CID_6429176 (E)-nuciferal (e)-nuciferal CID_6429176 O=C/C(=C/CCCCc1ccc(cc1)C)/C O=C/C=C/CCCCcccccc6))C))))))))))/C InChI=1S/C15H20O/c1-13-8-10-15(11-9-13)7-5-3-4-6-14(2)12-16/h6,8-12H,3-5,7H2,1-2H3/b14-6+ IZFSDKNXOMAAQL-MKMNVTDBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C=O IMPPAT3_PHYID011691 CID_91747467 (-)-gamma-Curcumen-15-al (-)-γ-curcumen-15-al CID_91747467 O=CC1=CC=C(CC1)C(CCC=C(C)C)C O=CC=CC=CCC6))CCCC=CC)C)))))C InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3 IAYOZXCTYXYCHP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C=O)CC1;CC=C(C)C IMPPAT3_PHYID011692 CID_6429178 (E)-nuciferyl formate (e)-nuciferyl formate CID_6429178 O=COC/C(=C/CCCCc1ccc(cc1)C)/C O=COC/C=C/CCCCcccccc6))C))))))))))/C InChI=1S/C16H22O2/c1-14-8-10-16(11-9-14)7-5-3-4-6-15(2)12-18-13-17/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-6+ LIGLXUWLWGOJKZ-GIDUJCDVSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC=O;C/C=C(/C)C IMPPAT3_PHYID011693 CID_91747481 Methyl (E)-trans-alpha-bergamota-2,10-dien-12-oate methyl (e)-trans-α-bergamota-2,10-dien-12-oate CID_91747481 COC(=O)/C(=C/CC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)/C COC=O)/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C InChI=1S/C16H24O2/c1-11-7-8-13-10-14(11)16(13,3)9-5-6-12(2)15(17)18-4/h6-7,13-14H,5,8-10H2,1-4H3/b12-6+/t13-,14-,16+/m0/s1 ZTBCGQOFWCYELA-KDZHCKJRSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 C/C=C(\C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID011694 CID_91747474 7-Epi-10,11-epoxy-ar-curcumen-15-al 10,11-epi- or 7-epi-10,11-epoxy-ar-curcumen-15-al CID_91747474 O=Cc1ccc(cc1)[C@H](CCC1OC1(C)C)C O=Ccccccc6))[C@H]CCCOC3C)C))))))C InChI=1S/C15H20O2/c1-11(4-9-14-15(2,3)17-14)13-7-5-12(10-16)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3/t11-,14?/m0/s1 NLFRNGVJOBYJLR-ZSOXZCCMSA-N C1CCC(CCCC2CC2)CC1 C1CCC(CCCC2CO2)CC1 c1ccc(CCCC2CO2)cc1 cC=O;CC1OC1(C)C IMPPAT3_PHYID011695 CID_6428427 (E)-Nuciferyl acetate (e)-nuciferyl acetate|n-nuciferyl acetate CID_6428427 CC(=O)OC/C(=C/CCCCc1ccc(cc1)C)/C CC=O)OC/C=C/CCCCcccccc6))C))))))))))/C InChI=1S/C17H24O2/c1-14-9-11-17(12-10-14)8-6-4-5-7-15(2)13-19-16(3)18/h7,9-12H,4-6,8,13H2,1-3H3/b15-7+ BWLPFSJVSUPCNH-VIZOYTHASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;C/C=C(/C)C IMPPAT3_PHYID011696 CID_91747480 methyl (E)-trans-alpha-2,3-epoxybergamota-2,10-dien-12-oate methyl (e)-trans-α-2,3-epoxybergamota-2,10-dien-12-oate CID_91747480 COC(=O)/C(=C/CC[C@]1(C)[C@H]2CC3C([C@@H]1C2)(C)O3)/C COC=O)/C=C/CC[C@]C)[C@H]CCC[C@@H]6C6))C)O3)))))))))/C InChI=1S/C16H24O3/c1-10(14(17)18-4)6-5-7-15(2)11-8-12(15)16(3)13(9-11)19-16/h6,11-13H,5,7-9H2,1-4H3/b10-6+/t11-,12-,13?,15-,16?/m1/s1 YNLCLDZXTPYXSM-HICBEHQQSA-N C1C2CC1C1CC1C2 C1C2CC1C1OC1C2 C1C2CC1C1OC1C2 C/C=C(\C)C(=O)OC;CC1OC1(C)C IMPPAT3_PHYID011697 CID_625784 Labd-14-en-2-one, 8,13-epoxy-, (13R)- 2-keto-manoyl oxide CID_625784 C=CC1(C)CCC2C(O1)(C)CCC1C2(C)CC(=O)CC1(C)C C=CCC)CCCCO6)C)CCCC6C)CC=O)CC6C)C InChI=1S/C20H32O2/c1-7-18(4)10-8-16-19(5)13-14(21)12-17(2,3)15(19)9-11-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3 VYNOMUZYZAXYKN-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2C1 O=C1CCC2CCC3OCCCC3C2C1 C=CC;COC;CC(=O)C IMPPAT3_PHYID011698 CHEMSPIDER_67168955 Epoxygeranial epoxygeranial O=C/C=C(/CCC=C1COC1)\C O=C/C=C/CCC=CCOC4)))))))\C InChI=1S/C10H14O2/c1-9(5-6-11)3-2-4-10-7-12-8-10/h4-6H,2-3,7-8H2,1H3/b9-5+ WCLFRIOVCIUIIP-WEVVVXLNSA-N CC1CCC1 CC1COC1 C=C1COC1 C/C(C)=C/C=O;CC=C(C)C;COC IMPPAT3_PHYID011699 CID_91747911 gamma-Curcumenal γ-curcumenal CID_91747911 CC(C1=CC=C(CC1)C)CC/C=C(/C=O)\C CCC=CC=CCC6))C)))))CC/C=C/C=O))\C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,9,11,14H,4,6,8,10H2,1-3H3/b13-5+ ZYTMEMGOUFSSQS-WLRTZDKTSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C)CC1;C/C=C(\C)C=O IMPPAT3_PHYID011700 CID_91747204 (E)-Sesquithujene-12-ol (e)-sesquithujene-12-ol CID_91747204 OC/C(=C/CC[C@@H]([C@@]12CC=C([C@H]2C1)C)C)/C OC/C=C/CC[C@@H][C@]CC=C[C@H]5C6))C)))))C)))))/C InChI=1S/C15H24O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,7,13-14,16H,4,6,8-10H2,1-3H3/b11-5+/t13-,14+,15+/m0/s1 ASCIVPSLEDFVHI-PPUYGKSJSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011701 CID_6495 2,2-Dimethoxypropane 2,2-dimethoxypropane CID_6495 CHEMBL3184215 ZINC000000402867 66P41R0030 SCHEMBL49039 MolPort-002-499-121 COC(OC)(C)C COCOC))C)C InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3 HEWZVZIVELJPQZ-UHFFFAOYSA-N COC(C)(C)OC IMPPAT3_PHYID011702 CID_56924026 Diethyleneglycol diacetate diethyleneglycol diacetate CID_56924026 SCHEMBL9325783 CC(=O)O.CC(=O)O.OCCOCCO CC=O)O.CC=O)O.OCCOCCO InChI=1S/C4H10O3.2C2H4O2/c5-1-3-7-4-2-6;2*1-2(3)4/h5-6H,1-4H2;2*1H3,(H,3,4) NQZIMCQYPKKFAX-UHFFFAOYSA-N CC(=O)O;CO;COC IMPPAT3_PHYID011703 CID_751 Glyceraldehyde glyceraldehyde CID_751 CHEMBL173813 CHEBI:5445 DI19XSG16H SCHEMBL19505 MolPort-001-779-924 OC(C=O)CO OCC=O))CO InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 MNQZXJOMYWMBOU-UHFFFAOYSA-N CO;CC=O IMPPAT3_PHYID011704 CID_82674 2-Hydroxycyclopent-2-en-1-one 2-hydroxylcyclopent-2-en-1-one CID_82674 ZINC000005188135 DQ8L4K1DLJ SCHEMBL1006026 MolPort-006-119-606 O=C1CCC=C1O O=CCCC=C5O InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2 WOPKYMRPOKFYNI-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 O=C1CCC=C1O IMPPAT3_PHYID011705 CID_15560079 Lantanolic acid lantanolic acid|Lantanolic acid|lantanolic CID_15560079 CHEMBL490344 OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@@]54CC[C@](C3(C)C)(OC5)O)[C@@H]2CC(CC1)(C)C)C OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@]C6C)C))OC6))O))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29+,30+/m0/s1 UFVGYQQCHANGSN-XFGDDKMHSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 CC(=O)O;CC=C(C)C;CO[C@@](O)(C)C IMPPAT3_PHYID011706 CID_101297577 (1S,2S,6S,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid lantic acid CID_101297577 ZINC000026268768 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6CC[C@]OC6))C6C)C))O))))))))))))))C=O)O InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23+,26-,27-,28+,29-,30+/m1/s1 WFSVWMKYCNCEAW-MFTKVSCJSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 CC(=O)O;CC=C(C)C;CO[C@@](O)(C)C IMPPAT3_PHYID011707 CID_44584761 (1S,2S,6S,10R,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid Lantanilic acid|lantanilic|lantanilic acid|lantanilic acid (22beta-beta,beta-dimethylacryloyloxy-3,25-epoxy-3alpha-hydroxy-olean-12-ene-28-oic acid CID_44584761 CHEMBL508444 ZINC000101683586 CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@](C1(C)C)(OC3)O)C)C(=O)O)C CC=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@]C6C)C))OC6))O)))))))))))))C))))C=O)O)))))))))))C InChI=1S/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26+,31+,32+,33+,34-,35+/m0/s1 HGMVESCHSMFWDD-FFHSXQEQSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 CO[C@@](O)(C)C;CC(C)=CC(=O)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID011708 CID_134694695 Lantoic acid Lantoic acid|lantoic acid|lantoic acid (3,25-epoxy-3alpha, 22beta-dihydroxy-ursa-12-ene-28-oic acid CID_134694695 C[C@@H]1C[C@@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@@](OC2)(C1(C)C)O)C(=O)O C[C@@H]C[C@@H]O)[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6CC[C@@]OC6))C6C)C))O))))))))))))))C=O)O InChI=1S/C30H46O5/c1-17-15-22(31)29(24(32)33)13-11-26(5)19(23(29)18(17)2)7-8-21-27(26,6)10-9-20-25(3,4)30(34)14-12-28(20,21)16-35-30/h7,17-18,20-23,31,34H,8-16H2,1-6H3,(H,32,33)/t17-,18+,20+,21+,22-,23+,26-,27-,28-,29-,30-/m1/s1 ZRBDAZDHQBZJQT-PWXAMNOYSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 CC(=O)O;CO;CC=C(C)C;CO[C@](O)(C)C IMPPAT3_PHYID011709 CID_20055919 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S)-2-methylbutanoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid lantadene c CID_20055919 ZINC000136036071 CC[C@@H](C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C CC[C@@H]C=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O))))))))))C InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21-,23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 KVXZSWTXYDUXID-INIFWYTLSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 COC(C)=O;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011710 CID_15143722 Lantadene D lantadene d|Lantadene D|22β-isobutyroyloxy-3-oxo-olean-12-en-28-oic acids(lantadene d)|22β-isobutyroyloxy-3-oxo-olean-12-en-28-oic acids(lantadene d) CID_15143722 CHEMBL507802 ZINC000042833784 CC(C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C CCC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O))))))))))C InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38)/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1 JJOWBVSGDGLUKQ-SBFMVFAKSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)OC;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011711 CID_44258471 Lantanoside lantanoside CID_44258471 COc1c(O[C@@H]2OC(COC(=O)C)[C@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC COccO[C@@H]OCCOC=O)C))))[C@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6))OC InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18?,20-,22+,23?,25-/m1/s1 FHBWUJAADRENKL-YYBMTHDGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO[C@@H](C)OC;COC(C)=O;CO;cO;c=O;coc IMPPAT3_PHYID011712 CID_521262 tert-Butyl 1H-imidazole-1-carboxylate n-tert-butoxycarbonylimidazole CID_521262 ZINC000000155862 SCHEMBL217823 MolPort-002-041-700 O=C(n1cncc1)OC(C)(C)C O=Cncncc5)))))OCC)C)C InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3 MTBKGWHHOBJMHJ-UHFFFAOYSA-N C1CCCC1 C1CNCN1 c1c[nH]cn1 cn(C(=O)OC)c;cnc IMPPAT3_PHYID011713 CID_519074 o-Menth-8-ene o-menth-8-ene CID_519074 SCHEMBL16499603 CC(=C)C1CCCCC1C CC=C)CCCCCC6C InChI=1S/C10H18/c1-8(2)10-7-5-4-6-9(10)3/h9-10H,1,4-7H2,2-3H3 FILMMSADAAQBJS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C IMPPAT3_PHYID011714 CID_91895465 (1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid camaric acid CID_91895465 ZINC000026270056 MolPort-035-706-513 C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)/C C/C=C\C=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@@]C6C)C))OC6))O)))))))))))))C))))C=O)O))))))))))/C InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1 RSKOPEQHBSFOLQ-OTHZFUNLSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 CO[C@@](O)(C)C;C/C=C(/C)C(=O)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID011715 CID_12314450 3-Oxopomolic acid pomonic acid CID_12314450 ZINC000095914127 SCHEMBL20530406 MolPort-039-338-623 C[C@@H]1CC[C@]2([C@@H]([C@]1(C)O)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O C[C@@H]CC[C@][C@@H][C@]6C)O))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1 KQTSQSVDAUIWJH-OOPGADJZSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)O;CO;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011716 CID_81724 Bis(2-ethylbutyl) phthalate bis(2-ethylbutyl)phthalate|bis(2-ethylbutyl)phthalate CID_81724 ZINC000001706879 Q298IR7BMM SCHEMBL420283 MolPort-006-118-616 CCC(COC(=O)c1ccccc1C(=O)OCC(CC)CC)CC CCCCOC=O)cccccc6C=O)OCCCC))CC)))))))))))))))CC InChI=1S/C20H30O4/c1-5-15(6-2)13-23-19(21)17-11-9-10-12-18(17)20(22)24-14-16(7-3)8-4/h9-12,15-16H,5-8,13-14H2,1-4H3 RXUXJHZMTDAMFZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID011717 CID_45268134 Icterogenin icterogenin CID_45268134 CHEMBL554122 ZINC000070631571 C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)[C@]1(C)CO)C)C(=O)O)/C C/C=C\C=O)O[C@@H]CCC)C)C[C@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)[C@]6C)CO)))))))))))))))C))))C=O)O))))))))))/C InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9-/t23-,24-,25-,27-,31+,32-,33-,34-,35+/m1/s1 NZQARWYKOBSGNY-GGIHXLTRSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 C/C=C(/C)C(=O)OC;CO;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID011718 CID_441421 Ajugose ajugose|ajugose CID_441421 CHEBI:28554 ZINC000255243022 OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1 NCIHJQNXRKJRMJ-HKJJPIHFSA-N C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CCC5CCCC(CC6CCCC6)C5)C4)C3)C2)CC1 C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1 C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1 CO;C[C@](O[C@H](C)OC)(C)OC;CO[C@H](C)OC IMPPAT3_PHYID011719 CID_102273024 Verbascotetraose verbascotetraose CID_102273024 ZINC000255209874 O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O O=C[C@@H][C@H][C@@H][C@@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))O))O InChI=1S/C24H42O21/c25-1-6(27)11(29)12(30)7(28)3-40-22-20(38)17(35)14(32)9(44-22)5-42-24-21(39)18(36)15(33)10(45-24)4-41-23-19(37)16(34)13(31)8(2-26)43-23/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1 FSJSODMMIYGSTK-GQGJMGAJSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1 CC=O;CO[C@H](C)OC;CO IMPPAT3_PHYID011720 CID_192487 Lantaiursolic acid lantaiursolic acid|lantaiursolic acid CID_192487 CC(CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)C CCCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))))C InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24?,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1 VNSKBPUANWSMPF-NVCZMFLESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC(=O)OC;CC=C(C)C;CO IMPPAT3_PHYID011721 CID_10548420 8-Epiloganin 8-epiloganin|8-epiloganin|Epiloganin, 8- CID_10548420 CHEMBL1081586 ZINC000028538323 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]C)[C@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9+,10-,11-,12-,13+,14-,16+,17+/m1/s1 AMBQHHVBBHTQBF-OZIIXKNCSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID011722 CID_10443215 Isodiodantunezone isodiodantunezone|Isodiodantunezone|8-hydroxy isomer (isodiodantunezone) CID_10443215 ZINC000014492409 Oc1cccc2c1C(=O)c1occc1C2=O Occcccc6C=O)coccc5C9=O InChI=1S/C12H6O4/c13-8-3-1-2-6-9(8)11(15)12-7(10(6)14)4-5-16-12/h1-5,13H SWJGKVQLUWDFRB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1c2ccccc2C(=O)c2occc21 cO;cC(=O)c;coc IMPPAT3_PHYID011723 CID_197521 Lantanose A lantanose a CID_197521 OC[C@H]([C@H]([C@@H]([C@@H](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C=O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H][C@H][C@@H][C@@H]O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))C=O)))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C30H52O26/c31-1-7-13(37)17(41)21(45)27(49-7)53-11(5-35)25(55-29-23(47)19(43)15(39)9(3-33)51-29)26(56-30-24(48)20(44)16(40)10(4-34)52-30)12(6-36)54-28-22(46)18(42)14(38)8(2-32)50-28/h5,7-34,36-48H,1-4,6H2/t7-,8-,9-,10-,11+,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1 ZFGVMMVMFNPHAQ-HMPSZIKNSA-N C1CCC(CCC(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 C1CCC(OCC(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 C1CCC(OCC(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 CO;CO[C@H](C)OC;CC=O IMPPAT3_PHYID011724 CID_3083407 Lantanose B lantanose b CID_3083407 O=C[C@@H]([C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O O=C[C@@H][C@H][C@@H][C@H]O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O))))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C36H62O31/c37-1-8-15(43)20(48)25(53)32(59-8)58-7-14(65-34-27(55)22(50)17(45)10(3-39)61-34)31(67-36-29(57)24(52)19(47)12(5-41)63-36)30(66-35-28(56)23(51)18(46)11(4-40)62-35)13(6-42)64-33-26(54)21(49)16(44)9(2-38)60-33/h6,8-41,43-57H,1-5,7H2/t8-,9-,10-,11-,12-,13+,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-/m1/s1 QOFRQWRQGKHJOD-JVUSUTMOSA-N C1CCC(CCC(CC2CCCCC2)C(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 C1CCC(OCC(OC2CCCCO2)C(OC2CCCCO2)C(COC2CCCCO2)OC2CCCCO2)OC1 CC=O;CO[C@H](C)OC;CO IMPPAT3_PHYID011725 CID_107978 3-Amino-N-(carboxycarbonyl)alanine 3-amino-n-(carboxycarbonyl)alanine|beta-n-oxalylaminoalanine CID_107978 CHEBI:173813 Z314VG22WI NCC(C(=O)O)NC(=O)C(=O)O NCCC=O)O))NC=O)C=O)O InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12) FNXJKVNOUQAQMB-UHFFFAOYSA-N CN;CC(=O)O;CNC(=O)C(=O)O IMPPAT3_PHYID011726 CID_44423569 Polysthicol polysthicol CID_44423569 CHEMBL225868 ZINC000028646764 CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C CC[C@H]C=C)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22-27,33H,2,9-20H2,1,3-8H3/t22-,23+,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 SCZACXVTRCZQAH-MOLANHOLSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID011727 CID_21298950 1-(5-Aminopentyl)guanidine homoagmatine CID_21298950 CHEMBL103489 ZINC000013356431 SCHEMBL5670730 NCCCCCN=C(N)N NCCCCCN=CN)N InChI=1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10) XJHFHPPZQVRVHD-UHFFFAOYSA-N CN;CN=C(N)N IMPPAT3_PHYID011728 CID_44257491 Lathycarpin lathycarpin CID_44257491 COc1cc2OCC3(C(c2cc1OC)Oc1c3cc2c(c1)OCO2)O COcccOCCCc6cc%10OC)))))Occ5cccc6)OCO5))))))))))O InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3 OPUNZSMLSXSMJN-UHFFFAOYSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC;c1cOCO1;CO IMPPAT3_PHYID011729 CID_9085 L-Homoarginine homoarginine|l-homoarginine CID_9085 CHEMBL589752 CHEBI:27747 ZINC000001529320 JF751CK38I SCHEMBL43287 MolPort-006-701-264 NC(=NCCCC[C@@H](C(=O)O)N)N NC=NCCCC[C@@H]C=O)O))N)))))))N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 QUOGESRFPZDMMT-YFKPBYRVSA-N CN=C(N)N;CC(=O)O;CN IMPPAT3_PHYID011730 CID_170745 Isoxazolin-5-one isoxazolin-5-one CID_170745 CHEBI:76851 SCHEMBL145528 O=c1cc[nH]o1 O=ccc[nH]o5 InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H HZVPJXOQDCOJRJ-UHFFFAOYSA-N CC1CCCC1 OC1CCNO1 O=c1cc[nH]o1 c=O;c[nH]oc IMPPAT3_PHYID011731 CID_73715454 alpha-Rhamnorobin kaempferol and their 7-o-α-l-rhamnofuranoside CID_73715454 CHEBI:142253 CC(C1OC(C(C1O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O CCCOCCC5O))O))OcccO)ccc6)occc6=O))O))cccccc6))O))))))))))))))))O InChI=1S/C21H20O10/c1-8(22)19-17(27)18(28)21(31-19)29-11-6-12(24)14-13(7-11)30-20(16(26)15(14)25)9-2-4-10(23)5-3-9/h2-8,17-19,21-24,26-28H,1H3 PMWOCSJXZDDAPR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCO3)ccc12 cOC(C)OC;CO;cO;coc;c=O IMPPAT3_PHYID011732 CID_44258253 Asplenetin asplenetin CID_44258253 ZINC000013373822 CC(CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O)C CCCCccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O)))))))))C InChI=1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3 SHVBBRIPECWRKL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 coc;c=O;cO IMPPAT3_PHYID011733 CID_5378518 2-(3,4-Dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one Flavone, 7-hydroxy-3',4'-dimethoxy|7-hydroxy-3',4'-dimethoxyflavone CID_5378518 CHEMBL345778 ZINC000005640361 5JN0O0F1KZ SCHEMBL4400168 MolPort-047-110-216 COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2)O COcccccc6OC)))))ccc=O)cco6)cccc6))O InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3 MEDOAKSPIIOKFU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID011734 CID_11438278 Cryptodorine (+)-cryptodorine CID_11438278 CHEBI:174959 C1NC2Cc3cc4OCOc4cc3-c3c2c(C1)cc1c3OCO1 CNCCcccOCOc5cc9-cc%13cC%17)ccc6OCO5 InChI=1S/C18H15NO4/c1-2-19-12-3-10-5-13-14(21-7-20-13)6-11(10)17-16(12)9(1)4-15-18(17)23-8-22-15/h4-6,12,19H,1-3,7-8H2 OMIDMWVBRZAVMK-UHFFFAOYSA-N C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 CNC;c1cOCO1 IMPPAT3_PHYID011735 CID_15690954 (12S)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol (+)-isodomesticine|isodomesticine CID_15690954 ZINC000014612198 SCHEMBL14367903 COc1c(O)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C COccO)cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 OGJUMNZGTZWIBO-ZDUSSCGKSA-N C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 cOC;cO;c1cOCO1;CN(C)C IMPPAT3_PHYID011736 CID_14681481 Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)- androstan-17-one-3-ethyl-3-hydroxy|Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)- CID_14681481 SCHEMBL22090606 CCC1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C CCCO)CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C InChI=1S/C21H34O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19-,20-,21?/m0/s1 SPKGPDRGORWGNP-SISSWOJJSA-N CC1CCC2C1CCC1C3CCCCC3CCC21 OC1CCC2C1CCC1C3CCCCC3CCC21 O=C1CCC2C1CCC1C3CCCCC3CCC21 CC(=O)C;CO IMPPAT3_PHYID011737 CID_10038552 Verrucarol verrucarol CID_10038552 CHEMBL504718 ZINC000005767450 4FAZ232G4J C[C@@]12[C@H](O)C[C@H]([C@]32CO3)O[C@H]2[C@]1(CO)CCC(=C2)C C[C@][C@H]O)C[C@H][C@@]5CO3)))O[C@H][C@]7CO))CCC=C6)C InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1 ZSRVBNXAPSQDFY-OJVARPOJSA-N C1CCC2C(C1)CC1CCC2C12CC2 C1CCC2C(C1)OC1CCC2C12CO2 C1=CC2OC3CCC(C2CC1)C31CO1 CO;C[C@@]1(C)CO1;COC;CC(C)=CC IMPPAT3_PHYID011738 CID_100572 Eremanthin eremanthin|Eremanthin CID_100572 CHEMBL451364 CHEBI:4815 SCHEMBL9516039 C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C C=CC=O)O[C@H][C@H]5CC=C[C@H][C@@H]7C=C)CC5)))))C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1 BWRZDLYJNURUHS-XUXIUFHCSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1CCC2CCCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CC=CC1CCC(=C)C12 C=C1CCOC1=O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID011739 CID_14235 Myrcenyl acetate myrcenyl acetate CID_14235 CHEMBL3186281 ZINC000002039900 4BS9397SE5 SCHEMBL1170763 C=CC(=C)CCCC(OC(=O)C)(C)C C=CC=C)CCCCOC=O)C)))C)C InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3 DCXXKSXLKWAZNO-UHFFFAOYSA-N C=CC(=C)C;COC(C)=O IMPPAT3_PHYID011740 CID_6427485 Cedroxide cedroxide|cedranoxide CID_6427485 C[C@@H]1CCC2[C@@]31CC[C@@]1([C@H](C3)[C@H]2CO1)C C[C@@H]CCC[C@]5CC[C@@][C@H]C6)[C@H]7CO5))))C InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1 XTUCGACHIRHVPO-UOHALXPSSA-N C1CC2C3CCC4CCC2(C1)CC43 C1CC2C3COC4CCC2(C1)CC43 C1CC2C3COC4CCC2(C1)CC43 COC IMPPAT3_PHYID011741 CID_520461 epsilon-Muurolene e-muurolene CID_520461 C=C1CCC2C(C1)C(CCC2=C)C(C)C C=CCCCCC6)CCCC6=C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3 NOLWRMQDWRAODO-UHFFFAOYSA-N CC1CCC2C(C)CCCC2C1 CC1CCC2C(C)CCCC2C1 C=C1CCC2C(=C)CCCC2C1 C=C(C)C IMPPAT3_PHYID011742 CID_522214 Isopropyl 2-methylbutyrate isopropyl 2-methyl butanoate|isopropyl 2-methylbutanoate|isopropyl 2-methylbutyrate CID_522214 3429OS9G6T SCHEMBL580557 CCC(C(=O)OC(C)C)C CCCC=O)OCC)C))))C InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3 DIRDKDDFAMNBNY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011743 CID_91750163 Selina-4(15),5-diene selina-4(15),5-diene CID_91750163 CC(C1CC[C@@]2(C(=C1)C(=C)CCC2)C)C CCCCC[C@@]C=C6)C=C)CCC6)))))C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,13H,3,5-9H2,1-2,4H3/t13?,15-/m1/s1 MBANDXQCQFFUAJ-AWKYBWMHSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCC=C12 C=C(C)C(=CC)C IMPPAT3_PHYID011744 CID_5352882 (E)-3-decenyl acetate (e)-3-decenyl acetate CID_5352882 ZINC000002021937 SCHEMBL8634297 CCCCCC/C=C/CCOC(=O)C CCCCCC/C=C/CCOC=O)C InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h8-9H,3-7,10-11H2,1-2H3/b9-8+ HYSSAOQHKOCKIC-CMDGGOBGSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID011745 CID_5281428 Artemorin artemorin CID_5281428 CHEBI:2853 ZINC000030726837 SCHEMBL10307302 MolPort-046-627-157 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)O C/C=C\[C@H]OC=O)C=C)[C@@H]5CCC=C)[C@@H]CC\%13))O InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1 JNHKVMWTQCZYHK-CVZWCJCVSA-N CC1CCCCCC2CC(C)C(C)C2CC1 CC1CCCCCC2OC(O)C(C)C2CC1 C=C1CCCC=CC2OC(=O)C(=C)C2CC1 C/C(=C\C)C;C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID011746 CID_73174 Dehydrocostus lactone dehydrocostus lactone|dehydrocostuslactone|Dehydrocostus lactone|dehydrocostuslactone|Dehydrocostuslactone|costus lactone, dehydro CID_73174 CHEMBL88985 CHEBI:244418 ZINC000000898477 71TRF5K040 SCHEMBL699070 MolPort-006-822-624 C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 C=CC=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 NETSQGRTUNRXEO-XUXIUFHCSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 C=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID011747 CID_44602428 [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate laurenobiolide CID_44602428 CHEBI:6390 CC(=O)O[C@H]1/C=C(\C)/CC/C=C(/CC2C1C(=C)C(=O)O2)\C CC=O)O[C@H]/C=C\C)/CC/C=C/CCC%10C=C)C=O)O5))))))\C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1 ORJVLIMAQARNOU-LXNAOKSISA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2CC=CCCC=CCC12 CC(=O)OC;C/C(=C\C)C;C/C=C(\C)C;C=C1CCOC1=O IMPPAT3_PHYID011748 CID_44602442 Deacetyllaurenobiolide laurenobiolide, deacetyl CID_44602442 CHEBI:55349 C/C/1=C\CC/C(=C/[C@@H](C2C(C1)OC(=O)C2=C)O)/C C/C=C\CC/C=C/[C@@H]CCC\%10)OC=O)C5=C))))))O)))/C InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1 FRDLPOYYWWRSPZ-MCHJIZRYSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2CC=CCCC=CCC12 C/C=C(\C)C;C/C(C)=C/C;C=C1CCOC1=O;CO IMPPAT3_PHYID011749 CID_147299 Procyanidin B4 procyanidin b4|Procyanidin B-4|Procyanidin dimer B4 CID_147299 CHEMBL447373 CHEBI:27589 ZINC000004098620 2OP8987K2X SCHEMBL718738 MolPort-046-861-491 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 XFZJEEAOWLFHDH-VUGKQVTMSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID011750 CID_482788 Reynosin reynosin|Reynosin CID_482788 CHEMBL272178 CHEBI:540787 ZINC000006491310 N26569L9V4 SCHEMBL1683362 MolPort-019-937-239 C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O C=CCC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1 FKBUODICGDOIGB-PFFFPCNUSA-N CC1CC2C(CCC3CCCC(C)C32)C1C CC1CCCC2CCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CCC1CCCC(=C)C12 C=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID011751 CID_5281504 Tulipinolide tulipinolide|Tulipinolide CID_5281504 CHEBI:9776 ZINC000000898685 CC(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C CC=O)O[C@H]C/C=C/CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/C)))))/C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1 UPNVKIZABMRHNR-DUUXJKDPSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CC(=O)OC;C/C=C(\C)C;C/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID011752 CID_13895607 Verlotorin peroxycostunolide|verlotorin|Peroxycostunolide|Verlotorin CID_13895607 CHEBI:55361 ZINC000064633485 OO[C@@H]1CC/C(=C/[C@@H]2[C@@H](CCC1=C)C(=C)C(=O)O2)/C OO[C@@H]CC/C=C/[C@@H][C@@H]CCC%10=C))))C=C)C=O)O5))))))/C InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1 IXRHWRRLTANMPL-CVZWCJCVSA-N CC1CCCCCC2CC(C)C(C)C2CC1 CC1CCCCCC2OC(O)C(C)C2CC1 C=C1CCCC=CC2OC(=O)C(=C)C2CC1 COO;C/C(C)=C/C;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011753 CID_12445012 Zaluzanin D zaluzanin d|Zaluzanin D CID_12445012 CHEMBL371402 CHEBI:66500 ZINC000013585439 96A1V1GV0X CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C CC=O)O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1 GKMFOEIZCLMZDE-QXKUPLGCSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CC(=O)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011754 CID_129650461 d-Gluco-l-glycero-3-octulose d-gluco-l-glycero-3-octulose CID_129650461 OC[C@H]([C@H]([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O)O OC[C@H][C@H][C@@H][C@H]C=O)[C@@H]CO))O)))O))O))O))O InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3-5,7-13,15-16H,1-2H2/t3-,4-,5-,7+,8+/m1/s1 CHYFDITTXCBLJE-FIMRYQIOSA-N CO;CC(C)=O IMPPAT3_PHYID011755 CID_5352540 1-Octenyl acetate 1-octenyl acetate|1- octenyl acetate CID_5352540 SCHEMBL2171343 CCCCCC/C=C/OC(=O)C CCCCCC/C=C/OC=O)C InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ BQZSFXARLMHSGX-CMDGGOBGSA-N C/C=C/OC(C)=O IMPPAT3_PHYID011756 CID_13115241 6-Methylhept-5-en-3-one 6-methyl-5-hepten-3-one CID_13115241 SCHEMBL9445371 CCC(=O)CC=C(C)C CCC=O)CC=CC)C InChI=1S/C8H14O/c1-4-8(9)6-5-7(2)3/h5H,4,6H2,1-3H3 RHAVXGQNJASKJW-UHFFFAOYSA-N CC(C)=O;CC=C(C)C IMPPAT3_PHYID011757 CID_61096 Octyl propionate octyl propanoate CID_61096 ZINC000001732431 68Q7D900TQ SCHEMBL1056018 CCCCCCCCOC(=O)CC CCCCCCCCOC=O)CC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3 CEQGYPPMTKWBIU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011758 CID_5367684 (Z)-3-Hexenyl decanoate cis-3-hexenyldocanoate CID_5367684 SCHEMBL21958204 CCCCCCCCCC(=O)OCC/C=C\CC CCCCCCCCCC=O)OCC/C=C\CC InChI=1S/C16H30O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h6,8H,3-5,7,9-15H2,1-2H3/b8-6- APSRJAGZYONPLL-VURMDHGXSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID011759 CID_140045926 Hex-1-en-3-yl butanoate hex-1-en-3-yl butanoate CID_140045926 CCCC(=O)OC(CCC)C=C CCCC=O)OCCCC)))C=C InChI=1S/C10H18O2/c1-4-7-9(6-3)12-10(11)8-5-2/h6,9H,3-5,7-8H2,1-2H3 NXOUIGADZIQHTM-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID011760 CID_129819800 Lavandulol acetate lavandulol acetate CID_129819800 CC(=CC[C@@H](C(OC(=O)C)O)C(=C)C)C CC=CC[C@@H]COC=O)C)))O))C=C)C)))))C InChI=1S/C12H20O3/c1-8(2)6-7-11(9(3)4)12(14)15-10(5)13/h6,11-12,14H,3,7H2,1-2,4-5H3/t11-,12?/m1/s1 FGCJSUJKWRGUHE-JHJMLUEUSA-N CC=C(C)C;CC(=O)OC(C)O;C=C(C)C IMPPAT3_PHYID011761 CID_240119 Linalyl isovalerate hexanyl ester(syn_linalyl isovalerate)|linalyl isovalerate CID_240119 CHEMBL3183593 1X8S4K3UQ9 SCHEMBL309635 C=CC(OC(=O)CC(C)C)(CCC=C(C)C)C C=CCOC=O)CCC)C)))))CCC=CC)C)))))C InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3 WCDGWAIZRYMVOW-UHFFFAOYSA-N C=CC;COC(C)=O;CC=C(C)C IMPPAT3_PHYID011762 CID_568123 2,4-Dimethyl-4-octanol 2.4-dimethyloctan-4-ol CID_568123 SCHEMBL5464467 CCCCC(CC(C)C)(O)C CCCCCCCC)C)))O)C InChI=1S/C10H22O/c1-5-6-7-10(4,11)8-9(2)3/h9,11H,5-8H2,1-4H3 VRFMFHBPJUSGFK-UHFFFAOYSA-N CO IMPPAT3_PHYID011763 CID_102550 2(3H)-Furanone, 5-ethenyldihydro-5-methyl- lavander lactone|lavender lactone CID_102550 S2GF56OA97 SCHEMBL919332 CC1(CCC(=O)O1)C=C CCCCC=O)O5))))C=C InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3 QESPSAHXYXIGBG-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C;C=CC IMPPAT3_PHYID011764 CID_18680256 Dimethyloctatriene dimethyloctatriene CID_18680256 SCHEMBL1270642 CC/C=C/C=C/C=C(C)C CC/C=C/C=C/C=CC)C InChI=1S/C10H16/c1-4-5-6-7-8-9-10(2)3/h5-9H,4H2,1-3H3/b6-5+,8-7+ NCIGMZODLBFTKN-BSWSSELBSA-N C/C=C/C=C/C=C(C)C IMPPAT3_PHYID011765 CID_550030 7,7-Dimethylbicyclo[2.2.1]heptan-3-one α-fenchocamphorone CID_550030 SCHEMBL83587 O=C1CC2C(C1CC2)(C)C O=CCCCC5CC5)))C)C InChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3 DOCLMTQMWGMALI-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID011766 CID_14809989 2,3,5,5-Tetramethyl-4-methylene-2-cyclopenten-1-one 2,3,5,5-tetramethyl-4-methylene-2-cyclopenten-1-one CID_14809989 CC1=C(C)C(=O)C(C1)(C)C CC=CC)C=O)CC5)C)C InChI=1S/C9H14O/c1-6-5-9(3,4)8(10)7(6)2/h5H2,1-4H3 FYDYTXLWBFWFBW-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID011767 CID_91748887 trans-alpha-Necrodyl acetate trans-a-necrodyl acetate CID_91748887 CC(=O)OC[C@H]1C=C([C@@H](C1(C)C)C)C CC=O)OC[C@H]C=C[C@@H]C5C)C))C))C InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 LZTCNNXHQNNINB-GXSJLCMTSA-N C1CCCC1 C1CCCC1 C1=CCCC1 COC(C)=O;CC(=CC)C IMPPAT3_PHYID011768 CID_69866203 1,3-Dihydroxy-6,7-dimethoxyxanthone 1,3-dihydroxy-6,7-dimethoxyxanthone|laxanthone i|1,3-dihydroxy-6,7-dimethoxy xanthone|1,3-dihydroxy-6,7-dimethoxy-xanthone CID_69866203 CHEMBL3357571 SCHEMBL6687589 COc1cc2oc3cc(O)cc(c3c(=O)c2cc1OC)O COcccocccO)ccc6c=O)c%10cc%14OC)))))))O InChI=1S/C15H12O6/c1-19-11-5-8-10(6-12(11)20-2)21-13-4-7(16)3-9(17)14(13)15(8)18/h3-6,16-17H,1-2H3 LOZIYAQUVDQPDB-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID011769 CAS_64767-74-4 Laxanthone II 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one|laxanthone ii COc1cc2c(cc1OC(=O)C)oc1c(c2=O)c(O)cc(c1)OC(=O)C COcccccc6OC=O)C)))))occc6=O))cO)ccc6)OC=O)C InChI=1S/C18H14O8/c1-8(19)24-10-4-12(21)17-16(5-10)26-13-7-15(25-9(2)20)14(23-3)6-11(13)18(17)22/h4-7,21H,1-3H3 RAWBNUCTHOCPPS-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cOC(C)=O;coc;c=O;cO IMPPAT3_PHYID011770 CAS_69618-06-0 Laxanthone III laxanthone iii COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)OC(=O)C)OC COcccO)ccc6)occc6=O))cccc6)OC=O)C))))OC InChI=1S/C17H14O7/c1-8(18)23-14-7-12-10(6-13(14)22-3)17(20)16-11(19)4-9(21-2)5-15(16)24-12/h4-7,19H,1-3H3 PLYMOHQSBQHXTR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O;cOC(C)=O IMPPAT3_PHYID011771 CID_375105 Isoplumbagin isoplumbagin|naphthsaritone|Isoplumbagin CID_375105 CHEMBL1988478 CHEBI:173524 SCHEMBL4304001 MolPort-046-774-401 O=C1C=C(C)C(=O)c2c1cccc2O O=CC=CC)C=O)cc6cccc6O InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3 ZMOIGGHUSNHCAB-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID011772 CID_102428412 3beta,20-Dihydroxy-30-norlupane 3-beta-hydroxy-20-oxo-30-norlupane CID_102428412 CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)O CC[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))O InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18?,19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1 QZOQRCLOUAWPGS-BLVJHWGASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID011773 CID_8601 1,3-Naphthalenediol 1,3-dihydroxynaphthalene CID_8601 CHEMBL381547 ZINC000000155677 5X457YEW8Y SCHEMBL28681 MolPort-001-780-253 Oc1cc2ccccc2c(c1)O Occcccccc6cc%10)O InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H XOOMNEFVDUTJPP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cO IMPPAT3_PHYID011774 CID_108244 1-(1-Ethoxyethoxy)hexane acetaldehyde ethyl hexyl acetal CID_108244 SCHEMBL873415 CCCCCCOC(OCC)C CCCCCCOCOCC)))C InChI=1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3 YJYLJPSYBMNHTG-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID011775 CID_13654 Isopropyl benzoate isopropyl benzoate CID_13654 CHEMBL2260721 ZINC000002040153 1Q2618834N SCHEMBL96918 MolPort-003-855-298 CC(OC(=O)c1ccccc1)C CCOC=O)cccccc6))))))))C InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 FEXQDZTYJVXMOS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID011776 CID_90960 3,5,5-Trimethylhexanoic acid 3,5,5-trimethylhexanoic acid CID_90960 CHEMBL3182142 AW943Q219O SCHEMBL143938 MolPort-001-792-262 CC(CC(C)(C)C)CC(=O)O CCCCC)C)C)))CC=O)O InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11) OILUAKBAMVLXGF-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID011777 CID_6419835 (-)-Catechin gallate catechin gallate CID_6419835 CHEMBL129451 CHEBI:76131 ZINC000008681494 0KT1FO6VO6 SCHEMBL4639342 MolPort-003-940-604 Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 LSHVYAFMTMFKBA-CTNGQTDRSA-N CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 cO;cOC;cC(=O)OC IMPPAT3_PHYID011778 CID_4788 Phloretin phloretin CID_4788 CHEMBL45068 CHEBI:17276 ZINC000000047553 S5J5OE47MK SCHEMBL38131 MolPort-002-497-754 Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O Occcccc6))CCC=O)ccO)cccc6O)))O InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 VGEREEWJJVICBM-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID011779 CID_189451 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol lawsoniaside(1,2,4-trihydroxynaphthalene-1,4-di-β-d-glucopyranoside) CID_189451 OC[C@H]1O[C@@H](Oc2cc(O)c(c3c2cccc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6cccc6))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H28O13/c23-6-12-14(26)16(28)18(30)21(33-12)32-11-5-10(25)20(9-4-2-1-3-8(9)11)35-22-19(31)17(29)15(27)13(7-24)34-22/h1-5,12-19,21-31H,6-7H2/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 MFKUFDGNYITGPN-WFRIJLMHSA-N C1CCC(CC2CCC(CC3CCCCC3)C3CCCCC23)CC1 C1CCC(OC2CCC(OC3CCCCO3)C3CCCCC23)OC1 c1ccc2c(OC3CCCCO3)ccc(OC3CCCCO3)c2c1 CO;cO[C@@H](C)OC;cO IMPPAT3_PHYID011780 CID_164980 gamma-Hydroxy-L-arginine (2s,3r)-4-hydroxyarginine|2(s),4(r)-4-hydroxyargenine|gamma-hydroxyarginine CID_164980 CHEBI:47815 LT9MLJ6CFA SCHEMBL296234 OC(C[C@@H](C(=O)O)N)CN=C(N)N OCC[C@@H]C=O)O))N)))CN=CN)N InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1 OPCBKDJCJYBGTQ-BKLSDQPFSA-N CO;CC(=O)O;CN;CN=C(N)N IMPPAT3_PHYID011781 CID_5281701 Tricetin tricetin|Tricetin CID_5281701 CHEMBL247484 CHEBI:507499 ZINC000013520048 5627PY99ZO SCHEMBL158384 MolPort-003-665-808 Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O)))cccO)ccc6)O))O InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H ARSRJFRKVXALTF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID011782 CID_54678431 Variabilin variabilin CID_54678431 CHEMBL463244 SCHEMBL4116811 C/C(=C\CC/C(=C/CCc1cocc1)/C)/CCCC(/C=C/1\OC(=O)C(=C1O)C)C C/C=C\CC/C=C/CCccocc5))))))))/C)))))/CCCC/C=C\OC=O)C=C\5O))C))))))C InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16- HPVSJNGZYYDDMU-FECKPXKMSA-N CC1CCC(CCCCCCCCCCCCCC2CCCC2)C1 OC1CCC(CCCCCCCCCCCCCC2CCOC2)O1 O=C1C=CC(=CCCCCC=CCCC=CCCc2ccoc2)O1 C/C=C(\C)C;C/C=C(/C)C;coc;C/C=C1\OC(=O)C(C)=C1O IMPPAT3_PHYID011783 CID_441450 (+)-gamma-Hydroxy-L-homoarginine (+)-gamma-hydroxy-l-homoarginine CID_441450 CHEBI:27429 O[C@@H](C[C@@H](C(=O)O)N)CCN=C(N)N O[C@@H]C[C@@H]C=O)O))N)))CCN=CN)N InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1 UFBPWFODSIJGPL-UHNVWZDZSA-N CO;CC(=O)O;CN;CN=C(N)N IMPPAT3_PHYID011784 CID_21546209 9,12-Dioxo-10-dodecenoic acid 9,12-dioxo-10z-dodecenoic acid CID_21546209 SCHEMBL1374949 O=C/C=C/C(=O)CCCCCCCC(=O)O O=C/C=C/C=O)CCCCCCCC=O)O InChI=1S/C12H18O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h6,8,10H,1-5,7,9H2,(H,15,16)/b8-6+ LVUYNXYHQBRFQF-SOFGYWHQSA-N CC(=O)/C=C/C=O;CC(=O)O IMPPAT3_PHYID011785 CID_25201084 galactopinitol A galactopinitol a CID_25201084 CHEBI:139380 ZINC000095620396 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]2O)OC)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1 WFSVEMFCPALUBB-GDYURJOXSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1CCC(OC2CCCCO2)CC1 CO;CO[C@H](C)OC;COC IMPPAT3_PHYID011786 CID_167983 Isowillardiine isowillardiine CID_167983 CHEBI:6072 N[C@H](C(=O)O)Cn1c(=O)cc[nH]c1=O N[C@H]C=O)O))Cnc=O)cc[nH]c6=O InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1 AZSWUZQIIMMKOZ-BYPYZUCNSA-N CC1CCCC(C)C1 OC1CCNC(O)N1 O=c1cc[nH]c(=O)[nH]1 CN;CC(=O)O;cn(C)c;c=O;c[nH]c IMPPAT3_PHYID011787 CID_19967814 Acetylaminoethanol o-ac-2-aminoethanol CID_19967814 SCHEMBL82871 CC(NC(=O)C)O CCNC=O)C)))O InChI=1S/C4H9NO2/c1-3(6)5-4(2)7/h3,6H,1-2H3,(H,5,7) KOWHWGGCIXBOKF-UHFFFAOYSA-N CC(=O)NC(C)O IMPPAT3_PHYID011788 CID_5458433 Nepetaefolinol Nepetaefolinol|nepetaefolinol CID_5458433 OC1C[C@@H](C)[C@@]2([C@]34C1[C@](C)(CCC3)C(=O)OC4)CCC1(O2)CCOC1=O OCC[C@@H]C)[C@@][C@]C6[C@]C)CCC6)))C=O)OC6))))))CCCO5)CCOC5=O InChI=1S/C20H28O6/c1-12-10-13(21)14-17(2)4-3-5-18(14,11-25-15(17)22)20(12)7-6-19(26-20)8-9-24-16(19)23/h12-14,21H,3-11H2,1-2H3/t12-,13?,14?,17+,18-,19?,20-/m1/s1 BTDGKVYVOVKLMN-JDQJVEPXSA-N CC1CCC23CCCC1C2CCCC31CCC2(CCCC2C)C1 OC1OCC23CCCC1C2CCCC31CCC2(CCOC2O)O1 O=C1OCC23CCCC1C2CCCC31CCC2(CCOC2=O)O1 CO;COC(=O)C;COC IMPPAT3_PHYID011789 CHEMSPIDER_1852 9-Hydroperoxy-10,12-octadecadienoic acid 9-hydroperoxy-10,12-octadecadienoic acid CCCCCC=CC=CC(CCCCCCCC(=O)O)OO CCCCCC=CC=CCCCCCCCCC=O)O)))))))))OO InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20) JGUNZIWGNMQSBM-UHFFFAOYSA-N CC=CC=CC;CC(=O)O;COO IMPPAT3_PHYID011790 CID_101592487 Leonitin leonitin CID_101592487 CC(=O)OC[C@]12CCC[C@]3([C@@H]1[C@H](OC3=O)C[C@H]([C@@]12CC[C@@]2(O1)COC(=O)C2)C)C CC=O)OC[C@]CCC[C@][C@@H]6[C@H]OC5=O)))C[C@H][C@]%10CC[C@@]O5)COC=O)C5))))))))C)))))C InChI=1S/C22H30O7/c1-13-9-15-17-19(3,18(25)28-15)5-4-6-21(17,12-26-14(2)23)22(13)8-7-20(29-22)10-16(24)27-11-20/h13,15,17H,4-12H2,1-3H3/t13-,15-,17+,19+,20+,21-,22-/m1/s1 CDZQQSWVKUGOFL-BOCYPRFXSA-N CC1CCC2(CCC3(CCC4CC(C)C5CCCC3C45)C2)C1 OC1CC2(CCC3(CCC4OC(O)C5CCCC3C45)O2)CO1 O=C1CC2(CCC3(CCC4OC(=O)C5CCCC3C45)O2)CO1 COC(C)=O;COC(=O)C;COC IMPPAT3_PHYID011791 CID_636934 Leonotinin leonotinin|Leonotinin CID_636934 CHEMBL2036989 ZINC000032296446 O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]([C@@]1(C2)CO1)(O)CCc1cocc1 O=CO[C@H][C@H][C@]5C)CCC[C@]6C)[C@@][C@@]C%10)CO3)))O)CCccocc5 InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1 TYPXWADRUZBXSO-FHZWTMRJSA-N CC1CC2CC3(CC3)C(CCC3CCCC3)C3CCCC1C23 OC1OC2CC3(CO3)C(CCC3CCOC3)C3CCCC1C23 O=C1OC2CC3(CO3)C(CCc3ccoc3)C3CCCC1C23 COC(=O)C;C[C@]1(C)CO1;CO;coc IMPPAT3_PHYID011792 CID_11618968 Methoxynepataefolin methoxynepetaefolin CID_11618968 CHEMBL2036988 ZINC000034950870 CO[C@@H]1OC[C@]2(C1)CC[C@@]1(O2)[C@]2(CO2)C[C@H]([C@@H]2[C@@]31CCC[C@@]2(C(=O)OC3)C)OC(=O)C CO[C@@H]OC[C@]C5)CC[C@@]O5)[C@]CO3))C[C@H][C@@H][C@]6CCC[C@@]6C=O)OC8)))C)))))))OC=O)C InChI=1S/C23H32O8/c1-14(24)30-15-9-22(13-29-22)23(8-7-20(31-23)10-16(26-3)27-11-20)21-6-4-5-19(2,17(15)21)18(25)28-12-21/h15-17H,4-13H2,1-3H3/t15-,16-,17+,19+,20-,21-,22-,23+/m1/s1 VBXFGTHKNFHIFR-XXPYTPQDSA-N CC1CCC23CCCC1C2CCC1(CC1)C31CCC2(CCCC2)C1 OC1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 CO[C@@H](C)OC;COC;C[C@]1(C)CO1;COC(=O)C;CC(=O)OC IMPPAT3_PHYID011793 CAS_26549-00-8 Leonotin leonotin O=C1OC2C3C1(C)CCCC3(C)C([C@@](C2)(C)O)(O)CCc1ccoc1 O=COCCC5C)CCCC6C)C[C@@]C%10)C)O))O)CCcccoc5 InChI=1S/C20H28O5/c1-17-7-4-8-18(2)15(17)14(25-16(17)21)11-19(3,22)20(18,23)9-5-13-6-10-24-12-13/h6,10,12,14-15,22-23H,4-5,7-9,11H2,1-3H3/t14?,15?,17?,18?,19-,20?/m0/s1 FJNCXZZQNBKEJT-VSDHMQNDSA-N CC1CC2CCC(CCC3CCCC3)C3CCCC1C23 OC1OC2CCC(CCC3CCOC3)C3CCCC1C23 O=C1OC2CCC(CCc3ccoc3)C3CCCC1C23 COC(=O)C;CO;coc IMPPAT3_PHYID011794 CID_5312471 5,6-Octadecadienoic acid laballenic acid|laballenic-acid|octadeca-5, 6-dienoic acid|octadeca-5,6-dienoic acid CID_5312471 CHEBI:24993 ZINC000038139456 SCHEMBL1665622 CCCCCCCCCCCC=C=CCCCC(=O)O CCCCCCCCCCCC=C=CCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20) YXJXBVWHSBEPDQ-UHFFFAOYSA-N CC=C=CC;CC(=O)O IMPPAT3_PHYID011795 CID_54025699 4,6,7-Trimethoxy-5-methylcoumarin 4,6,7-trimethoxy-5-methyl-chromen-2-one|4,6,7-trimethoxy-5-methylcoumarin CID_54025699 ZINC000014814582 MolPort-023-298-871 COc1cc2oc(=O)cc(c2c(c1OC)C)OC COcccoc=O)ccc6cc%10OC)))C)))OC InChI=1S/C13H14O5/c1-7-12-8(15-2)6-11(14)18-9(12)5-10(16-3)13(7)17-4/h5-6H,1-4H3 LCAADQKZOBZHRD-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID011796 CID_99893 Nepetefolin nepetaefolin|Nepetaefolin CID_99893 CC(=O)OC1CC2(CO2)C2(C34C1C(C)(CCC3)C(=O)OC4)CCC1(O2)C=COC1 CC=O)OCCCCO3))CCC6CC)CCC6)))C=O)OC6))))))CCCO5)C=COC5 InChI=1S/C22H28O7/c1-14(23)28-15-10-21(13-27-21)22(7-6-19(29-22)8-9-25-11-19)20-5-3-4-18(2,16(15)20)17(24)26-12-20/h8-9,15-16H,3-7,10-13H2,1-2H3 ITQNNYKKNNEJKM-UHFFFAOYSA-N CC1CCC23CCCC1C2CCC1(CC1)C31CCC2(CCCC2)C1 OC1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(C=COC2)O1 COC(C)=O;CC1(C)CO1;COC(=O)C;COC;C1=COCC1 IMPPAT3_PHYID011797 CID_179611 [(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate ajugoside CID_179611 OC[C@@]1(O)O[C@H](OC2OC=C[C@@H]3C2C(C)(CC3)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)O[C@H]OCOC=C[C@@H]C6CC)CC5))OC=O)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O10/c1-8(19)26-16(2)5-3-9-4-6-24-14(10(9)16)25-15-12(21)11(20)13(22)17(23,7-18)27-15/h4,6,9-15,18,20-23H,3,5,7H2,1-2H3/t9-,10?,11-,12-,13+,14?,15+,16?,17-/m1/s1 GXCOLULDKUAXJY-BVZVNTKGSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;C[C@](O)(C)O[C@H](OC1CCC=CO1)C;COC(C)=O IMPPAT3_PHYID011798 CID_6452750 (2S,3S,4R,5R,6S)-6-[[(4aS,7S,7aR)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol ajugol CID_6452750 OC[C@]1(O)O[C@H](OC2OC=C[C@H]3[C@@H]2[C@@](C)(O)CC3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@]O)O[C@H]OCOC=C[C@H][C@@H]6[C@@]C)O)CC5))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H24O9/c1-14(20)4-2-7-3-5-22-12(8(7)14)23-13-10(18)9(17)11(19)15(21,6-16)24-13/h3,5,7-13,16-21H,2,4,6H2,1H3/t7-,8-,9+,10+,11-,12?,13-,14-,15-/m0/s1 OUJVIWOUXFHELC-ZDSSIQEISA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;C[C@@](O)(C)O[C@H](OC1CCC=CO1)C IMPPAT3_PHYID011799 CID_161464 Leonurine 4-guanidino-n-butyl syringate|Leonurine|leonurine CID_161464 CHEMBL1290284 CHEBI:80843 ZINC000005998954 09Q5W34QDA SCHEMBL2685302 MolPort-003-986-659 COc1cc(cc(c1O)OC)C(=O)OCCCCN=C(N)N COcccccc6O))OC))))C=O)OCCCCN=CN)N InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) WNGSUWLDMZFYNZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)OC;CN=C(N)N IMPPAT3_PHYID011800 CID_10321984 Cristatin A cristatin a CID_10321984 C=CC(c1[nH]c2c(c1/C=C/1\NC(=O)C(NC1=O)C)ccc(c2CC=C(C)C)CC=C(C)C)(C)C C=CCc[nH]ccc5/C=C\NC=O)CNC\6=O)))C)))))))cccc6CC=CC)C)))))CC=CC)C)))))))))))C)C InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-13-20(12-10-17(2)3)21(25(22)32-26)14-11-18(4)5/h9-11,13,15-16,19,32H,1,12,14H2,2-8H3,(H,30,34)(H,31,33)/b24-16- RERRWNNFPWXUTC-JLPGSUDCSA-N CC1CCC(C)C(CC2CCC3CCCCC32)C1 OC1CNC(O)C(CC2CNC3CCCCC23)N1 O=C1CNC(=O)C(=Cc2c[nH]c3ccccc23)N1 C=CC;c[nH]c;c/C=C1\NC(=O)CNC1=O;CC=C(C)C IMPPAT3_PHYID011801 CID_76639 Benzyl isocyanate benzyl isocyanate CID_76639 ZINC000001708235 8I2LI357GQ SCHEMBL5966 MolPort-001-732-443 O=C=NCc1ccccc1 O=C=NCcccccc6 InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 YDNLNVZZTACNJX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN=C=O IMPPAT3_PHYID011802 CID_21679845 Erysoline erysoline CID_21679845 ZINC000085730523 COc1cc2CCN3[C@@]4(c2cc1O)C[C@@H](O)C=CC4=CC3 COcccCCN[C@@]c6cc%10O))))C[C@@H]O)C=CC6=CC9 InChI=1S/C17H19NO3/c1-21-16-8-11-4-6-18-7-5-12-2-3-13(19)10-17(12,18)14(11)9-15(16)20/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1 HBCNXWUNPXIERK-GUYCJALGSA-N C1CCC2C(C1)CCC1CCC3CCCCC312 C1CCC2C(C1)CCN1CCC3CCCCC321 C1=CC2=CCN3CCc4ccccc4C23CC1 cOC;CN(C)C;cO;CO;CC=C(C)C=CC IMPPAT3_PHYID011803 CID_10285 4-Methylquinoline lepidine CID_10285 CHEMBL9734 CHEBI:48983 ZINC000001666750 116169T3O8 SCHEMBL31559 MolPort-001-781-554 Cc1ccnc2c1cccc2 Ccccncc6cccc6 InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3 MUDSDYNRBDKLGK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID011804 CID_72889 1,3-Dibenzylurea n,n'-dibenzyl urea|n,n’-dibenzyl urea|1,3-dibenzylurea|sym.dibenzylurea CID_72889 CHEMBL504463 ZINC000000084096 SCHEMBL714625 MolPort-000-421-383 O=C(NCc1ccccc1)NCc1ccccc1 O=CNCcccccc6))))))))NCcccccc6 InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) KATOLVAXCGIBLO-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(NCC1CCCCC1)NCC1CCCCC1 O=C(NCc1ccccc1)NCc1ccccc1 CNC(=O)NC IMPPAT3_PHYID011805 CID_838375 N,N'-Dibenzylthiourea n,n'-dibenzylthiourea|n,n’-dibenzylthiourea|dibenzylthiourea|sym.dibenzylthiourea CID_838375 CHEMBL1388908 ZINC000005933373 SCHEMBL1275902 MolPort-000-893-901 S=C(NCc1ccccc1)NCc1ccccc1 S=CNCcccccc6))))))))NCcccccc6 InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) LQZPSWMMTICWHD-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCCCC1 SC(NCC1CCCCC1)NCC1CCCCC1 S=C(NCc1ccccc1)NCc1ccccc1 CNC(=S)NC IMPPAT3_PHYID011806 CID_18170 Benzyl thiocyanate benzyl-thiocyanate CID_18170 CHEMBL2251721 CHEBI:16017 ZINC000001529490 YX8TAO9O90 SCHEMBL129196 MolPort-001-763-946 N#CSCc1ccccc1 N#CSCcccccc6 InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 ABNDFSOIUFLJAH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CSC#N IMPPAT3_PHYID011807 CID_100917396 potassium;4-[(E)-2-carboxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]phenolate potassium lespedezate CID_100917396 CHEMBL406019 OC[C@H]1O[C@@H](O/C(=C/c2ccc(cc2)[O-])/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K+] OC[C@H]O[C@@H]O/C=C/cccccc6))[O-]))))))/C=O)O))))[C@@H][C@H][C@@H]6O))O))O.[K+] InChI=1S/C15H18O9.K/c16-6-10-11(18)12(19)13(20)15(24-10)23-9(14(21)22)5-7-1-3-8(17)4-2-7;/h1-5,10-13,15-20H,6H2,(H,21,22);/q;+1/p-1/b9-5+;/t10-,11-,12+,13-,15-;/m1./s1 BWZRBEWYICIJHU-ZARGHHMKSA-M C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCO2)CC1 C(=Cc1ccccc1)OC1CCCCO1 CO;c/C=C(/O[C@@H](C)OC)C(=O)O;c[O-];[K+] IMPPAT3_PHYID011808 CID_23671477 Potassium isolespedezate potassium isolespedezate CID_23671477 CHEMBL405894 OC[C@H]1O[C@@H](O/C(=C\c2ccc(cc2)O)/C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O.[K+] OC[C@H]O[C@@H]O/C=C\cccccc6))O))))))/C=O)[O-]))))[C@@H][C@H][C@@H]6O))O))O.[K+] InChI=1S/C15H18O9.K/c16-6-10-11(18)12(19)13(20)15(24-10)23-9(14(21)22)5-7-1-3-8(17)4-2-7;/h1-5,10-13,15-20H,6H2,(H,21,22);/q;+1/p-1/b9-5-;/t10-,11-,12+,13-,15-;/m1./s1 BWZRBEWYICIJHU-FNVNLAAPSA-M C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCO2)CC1 C(=Cc1ccccc1)OC1CCCCO1 CO;c/C=C(\O[C@@H](C)OC)C(=O)[O-];cO;[K+] IMPPAT3_PHYID011809 CID_440473 L-mimosine leucenine|leucenol CID_440473 CHEMBL245416 CHEBI:77689 ZINC000000902159 Z46B1LUI5N SCHEMBL41925 MolPort-003-958-613 OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N OC=O)[C@H]Cnccc=O)cc6)O)))))))N InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 WZNJWVWKTVETCG-YFKPBYRVSA-N CC1CCCCC1 OC1CCNCC1 O=c1cc[nH]cc1 CC(=O)O;cn(C)c;c=O;cO;CN IMPPAT3_PHYID011810 CID_3862 Mimosine mimosine CID_3862 CHEMBL251433 CHEBI:95190 X9W047UL80 SCHEMBL41924 MolPort-003-665-665 OC(=O)C(Cn1ccc(=O)c(c1)O)N OC=O)CCnccc=O)cc6)O)))))))N InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14) WZNJWVWKTVETCG-UHFFFAOYSA-N CC1CCCCC1 OC1CCNCC1 O=c1cc[nH]cc1 CC(=O)O;cn(C)c;c=O;cO;CN IMPPAT3_PHYID011811 CID_11843975 leucasperones A leucasperones a CID_11843975 CHEMBL523257 C=CC(CC([C@@]1(C)[C@@H](C)C[C@H](C2=C1CCC(=O)[C@]2(C)COC(=O)C)OC(=O)C)OC(=O)C)(O)C C=CCCC[C@@]C)[C@@H]C)C[C@H]C=C6CCC=O)[C@]6C)COC=O)C))))))))))OC=O)C)))))))OC=O)C)))))O)C InChI=1S/C26H38O8/c1-9-24(6,31)13-22(34-18(5)29)26(8)15(2)12-20(33-17(4)28)23-19(26)10-11-21(30)25(23,7)14-32-16(3)27/h9,15,20,22,31H,1,10-14H2,2-8H3/t15-,20+,22?,24?,25-,26-/m0/s1 MFWAONAGQVIAJO-RZABVCLVSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1CCC2=C(CCCC2)C1 CO;C=CC;CC(=C(C)C)C;CC(=O)C;COC(C)=O;CC(=O)OC IMPPAT3_PHYID011812 CID_12217 Pentyl propionate amyl propionate CID_12217 CHEBI:87373 ZINC000001586315 826P0596UJ SCHEMBL20847 CCCCCOC(=O)CC CCCCCOC=O)CC InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 TWSRVQVEYJNFKQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011813 CID_85675296 28-Hydroxypentatriacontan-7-one 28-hydroxypentatriacontan-7-one CID_85675296 CCCCCCCC(CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCCC)))))))))))))))))))))))))))O InChI=1S/C35H70O2/c1-3-5-7-23-27-31-35(37)33-29-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-24-28-32-34(36)30-26-8-6-4-2/h35,37H,3-33H2,1-2H3 VLWNQJCOTZJFAE-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID011814 CID_5281605 Baicalein baicalein|Baicalein|baicalen|biacalein CID_5281605 CHEMBL8260 CHEBI:2979 ZINC000003871633 49QAH60606 SCHEMBL139617 MolPort-001-741-408 Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 Occcoccc=O)c6cc%10O))O)))))cccccc6 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H FXNFHKRTJBSTCS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID011815 CID_114842 Nonatriacontane nonatriacontane CID_114842 ZINC000086047309 ZOH3A3X6UH SCHEMBL199231 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C39H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 SNXOSZZZNFRFNZ-UHFFFAOYSA-N IMPPAT3_PHYID011816 CID_85655677 1-Hydroxytetratriacontan-4-one 1-hydroxytetra triacontan-4-one CID_85655677 ZINC000085913473 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCO InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34(36)32-30-33-35/h35H,2-33H2,1H3 OFUTUOXRVNXZST-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID011817 CID_12044013 7-Oxostigmasterol 7-oxostigmasterol CID_12044013 CHEMBL2376389 ZINC000039181695 SCHEMBL13833044 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20+,22+,23-,24+,25+,27+,28+,29-/m1/s1 UKMCCFHULJHJNS-MOZWSCHGSA-N CC1CC2CCCCC2C2CCC3CCCC3C12 OC1CC2CCCCC2C2CCC3CCCC3C12 O=C1C=C2CCCCC2C2CCC3CCCC3C12 C/C=C/C;CC(=CC(=O)C)C;CO IMPPAT3_PHYID011818 CID_161816 Hydroxysitosterol 7alpha-hydroxysitosterol|7alpha-Hydroxysitosterol CID_161816 CHEBI:67594 ZINC000005925649 SCHEMBL6360492 MolPort-035-706-291 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20?,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 SXJVFYZNUGGHRG-ZXXZJAAFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=CC)C;CO IMPPAT3_PHYID011819 CID_21769896 7alpha-Hydroxystigmasterol 7alpha-hydroxystigmasterol CID_21769896 ZINC000096023684 MolPort-035-706-295 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@H]O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20+,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 DPNNWDOFSGOYEK-OHUQFRPVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C/C;CO;CC(=CC)C IMPPAT3_PHYID011820 CID_5272653 5-Hydroxy-3',4',7-trimethoxyflavone gonzalitosin i|Flavone,5-hydroxy-3',4',7-trimethoxy|7,3',4'-tri-o-methylluteolin CID_5272653 CHEMBL468876 ZINC000013838615 LXU4UA4TVC SCHEMBL1421382 MolPort-019-937-021 COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC COcccO)ccc6)occc6=O)))cccccc6)OC)))OC InChI=1S/C18H16O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-9,19H,1-3H3 HIXDQWDOVZUNNA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011821 CID_91516665 Leucasdin A eucasdin a|leucasdin a CID_91516665 ZINC000230822230 O=CO[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)[C@H](CC3)OC(=O)C)C)CC[C@]1(O2)CCO[C@H]1OC(=O)C O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CC[C@]O5)CCO[C@H]5OC=O)C InChI=1S/C25H38O8/c1-15-13-18(30-14-26)20-22(4,5)19(31-16(2)27)7-8-23(20,6)25(15)10-9-24(33-25)11-12-29-21(24)32-17(3)28/h14-15,18-21H,7-13H2,1-6H3/t15-,18-,19+,20+,21+,23+,24+,25-/m1/s1 WZISBLRBOQCBRZ-ZFGSYAMDSA-N C1CCC2C(C1)CCCC21CCC2(CCCC2)C1 C1CCC2C(C1)CCCC21CCC2(CCOC2)O1 C1CCC2C(C1)CCCC21CCC2(CCOC2)O1 COC=O;CC(=O)OC;COC;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID011822 CID_101412154 Leucasdin B leucasdin b CID_101412154 ZINC000238766568 O=CO[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)[C@H](CC3)OC(=O)C)C)CCC(=O)O2 O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CCC=O)O5 InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3/t12-,14-,15+,17+,19+,20-/m1/s1 CUTBIBOIOVRFHC-PGYBWPQXSA-N CC1CCC2(CCCC3CCCCC32)C1 OC1CCC2(CCCC3CCCCC32)O1 O=C1CCC2(CCCC3CCCCC32)O1 COC=O;CC(=O)OC IMPPAT3_PHYID011823 CID_101412155 Leucasdin C leucasdin c CID_101412155 CC([C@]1(O)CC2=CC[C@@H]3[C@]([C@H]2C[C@H]1O)(C)CCC[C@@]3(C)C(=O)O)C CC[C@]O)CC=CC[C@@H][C@][C@H]6C[C@H]%10O))))C)CCC[C@@]6C)C=O)O)))))))))))))C InChI=1S/C20H32O4/c1-12(2)20(24)11-13-6-7-15-18(3,14(13)10-16(20)21)8-5-9-19(15,4)17(22)23/h6,12,14-16,21,24H,5,7-11H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+,20+/m0/s1 VSIFYEMLGOJJIH-ZEEKQVTDSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID011824 CID_101412156 Leucastrin A leucastrin a CID_101412156 ZINC000255200703 CC(=C)[C@H](CC[C@@]([C@H]1CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C CC=C)[C@H]CC[C@@][C@H]CC[C@][C@H]5CC[C@@H][C@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C))))C InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23-,24-,25-,26-,28-,29-,30-,31-/m0/s1 BPDZJMCTHRVRNC-UFBXBFJDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID011825 CID_101412157 Leucastrin B leucastrin b CID_101412157 ZINC000255195966 CC(=C)[C@H](CC[C@@]([C@H]1CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)O CC=C)[C@H]CC[C@@][C@H]CC[C@][C@H]5CC[C@@H][C@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C))))O InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,27-,28-,29-,30-/m0/s1 AOXTVVMIAYODJX-ACCIQSHXSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID011826 CID_549336 2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl- 6-ethenyldihydro-2,2,6-trimethyl-2h-pyran-3(4h)-one CID_549336 SCHEMBL20873447 C=CC1(C)CCC(=O)C(O1)(C)C C=CCC)CCC=O)CO6)C)C InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3 ATQPZCOAQSYTPR-UHFFFAOYSA-N CC1CCCCC1 OC1CCCOC1 O=C1CCCOC1 C=CC;CC(=O)C;COC IMPPAT3_PHYID011827 CID_91751351 Isomyrcenone isomyrcenone CID_91751351 C=CC(=C)C(=O)CC=C(C)C C=CC=C)C=O)CC=CC)C InChI=1S/C10H14O/c1-5-9(4)10(11)7-6-8(2)3/h5-6H,1,4,7H2,2-3H3 VOZLDFIRYMGFSU-UHFFFAOYSA-N C=CC(=C)C(C)=O;CC=C(C)C IMPPAT3_PHYID011828 CID_10251869 Anomalin anomalin CID_10251869 CHEMBL1610853 ZINC000008829761 MolPort-046-937-298 C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C\C)/C)(C)C)/C C/C=C\C=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)/C=C\C))/C)))))C)C))))))))/C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1 PNTWXEIQXBRCPS-IOWUNYDSSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 C/C=C(/C)C(=O)OC;coc;c=O;cOC IMPPAT3_PHYID011829 CID_12304886 8-Epikingiside 8-epikingiside CID_12304886 ZINC000238730659 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)OC(=O)C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)OC=O)C6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7-,9-,11-,12-,13+,14-,16+,17+/m1/s1 QZCJFXSHMSZCLH-XICRDADBSA-N CC1CCC2C(CCCC2CC2CCCCC2)C1 OC1CC2CCOC(OC3CCCCO3)C2CO1 O=C1CC2C=COC(OC3CCCCO3)C2CO1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)OC IMPPAT3_PHYID011830 CID_6440999 Nuezhenide nuezhenide CID_6440999 CHEMBL1076818 OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CC/C/6=C\C)))CC=O)OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 STKUCSFEBXPTAY-YTECAPLWSA-N CC(CCC1CCCC(CCCC2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCCC(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCCC(OCCc3ccccc3)O2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;CO[C@@H](C)OC;cO IMPPAT3_PHYID011831 CID_100942527 Ligustaloside A ligustaloside a CID_100942527 O=CCC1[C@@H](CC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CCC[C@@H]CC=C[C@H]6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H34O13/c1-36-25(35)15-3-5-19(38-26-24(34)23(33)22(32)20(12-28)39-26)14(6-8-27)16(15)11-21(31)37-9-7-13-2-4-17(29)18(30)10-13/h2-4,8,10,14,16,19-20,22-24,26,28-30,32-34H,5-7,9,11-12H2,1H3/t14?,16-,19+,20+,22+,23-,24+,26+/m0/s1 BHDCPTKAOOHIQD-NRPDVTHNSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 OC(CC1CCCC(OC2CCCCO2)C1)OCCC1CCCCC1 O=C(CC1C=CCC(OC2CCCCO2)C1)OCCc1ccccc1 CC=O;CC=C(C(=O)OC)C;COC(C)=O;cO;CO[C@@H](C)OC;CO IMPPAT3_PHYID011832 CID_100942528 Ligustaloside B ligustaloside b CID_100942528 O=CCC1[C@@H](CC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CCC[C@@H]CC=C[C@H]6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H34O12/c1-35-25(34)17-6-7-19(37-26-24(33)23(32)22(31)20(13-28)38-26)16(8-10-27)18(17)12-21(30)36-11-9-14-2-4-15(29)5-3-14/h2-6,10,16,18-20,22-24,26,28-29,31-33H,7-9,11-13H2,1H3/t16?,18-,19+,20+,22+,23-,24+,26+/m0/s1 JNXGQXOXYBQOBB-AHCRIMDASA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 OC(CC1CCCC(OC2CCCCO2)C1)OCCC1CCCCC1 O=C(CC1C=CCC(OC2CCCCO2)C1)OCCc1ccccc1 CC=O;CO;CC=C(C(=O)OC)C;COC(C)=O;cO;CO[C@@H](C)OC IMPPAT3_PHYID011833 CID_44256985 Malvidin 3-rutinoside-5-glucoside malvidin-3-rutinoside-5-glucoside CID_44256985 CHEBI:168272 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O))))))c[o+]6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C35H44O21/c1-11-22(38)26(42)29(45)33(51-11)50-10-21-25(41)28(44)31(47)35(56-21)54-19-8-14-15(52-32(19)12-4-17(48-2)23(39)18(5-12)49-3)6-13(37)7-16(14)53-34-30(46)27(43)24(40)20(9-36)55-34/h4-8,11,20-22,24-31,33-36,38,40-47H,9-10H2,1-3H3,(H-,37,39)/p+1/t11?,20?,21?,22-,24+,25+,26-,27-,28?,29?,30?,31?,33+,34+,35+/m0/s1 JCSRMPOVJLVJEB-FECJGFIUSA-O C1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCC(COC3CCCCO3)O2)cc1 CO;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;c[o+]c;cOC IMPPAT3_PHYID011834 CID_139100 3-Oxobutyl acetate 4-acetyloxy-2-butanone CID_139100 CHEBI:87390 ZINC000001719223 5MV6V71NO6 SCHEMBL40578 MolPort-001-793-310 CC(=O)CCOC(=O)C CC=O)CCOC=O)C InChI=1S/C6H10O3/c1-5(7)3-4-9-6(2)8/h3-4H2,1-2H3 NWCYECXHIYEBJE-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID011835 CID_31433 1-Phenyl-1,2-butanediol 1-phenyl-1,2-butanediol CID_31433 SCHEMBL6939841 CCC(C(c1ccccc1)O)O CCCCcccccc6))))))O))O InChI=1S/C10H14O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3 WFSOUGZEVPHHSM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID011836 CID_547724 1-Methyl-1-propylhydrazine 1-methyl-1-propyl-hydrazine CID_547724 SCHEMBL866694 CCCN(N)C CCCNN)C InChI=1S/C4H12N2/c1-3-4-6(2)5/h3-5H2,1-2H3 JOFQXPUKJJQCPW-UHFFFAOYSA-N CN(C)N IMPPAT3_PHYID011837 CID_95447 Hydrobenzoin 1,2-diphenyl-1,2-ethanediol CID_95447 CHEMBL365982 CHEBI:50013 SCHEMBL430516 MolPort-001-767-552 OC(C(c1ccccc1)O)c1ccccc1 OCCcccccc6))))))O))cccccc6 InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H IHPDTPWNFBQHEB-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 CO IMPPAT3_PHYID011838 CID_101001054 3-cis-Coumaroylmaslinic acid 3-o-cis-p-coumaroyl-maslinic acid|3-o-(p-hydroxy-e-cinnamoyl)-(2alpha,3beta)-2,3-dihydroxy-12-oleanen-28-oi+|3-o-cis-p-coumaroyl maslinic acid CID_101001054 ZINC000238766913 MolPort-039-338-857 O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O O=CO[C@H][C@H]O)C[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))/C=C\cccccc6))O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1 KWLOAKAXMOYBRK-JHXZZHGESA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C\C(=O)OC;CC(=O)O;CO;cO;CC=C(C)C IMPPAT3_PHYID011839 CID_102117125 Fouquierol fouquierol CID_102117125 CC(=C)C(CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)O CC=C)CCC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C))))O InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21+,22?,23+,24-,25+,27+,28-,29-,30+/m1/s1 AOXTVVMIAYODJX-GPDZCRDTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID011840 CID_12304884 Kingiside kingiside CID_12304884 ZINC000072320407 MolPort-021-804-726 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)OC(=O)C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]C)OC=O)C6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1 QZCJFXSHMSZCLH-QAPDQXECSA-N CC1CCC2C(CCCC2CC2CCCCC2)C1 OC1CC2CCOC(OC3CCCCO3)C2CO1 O=C1CC2C=COC(OC3CCCCO3)C2CO1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)OC IMPPAT3_PHYID011841 CID_637081 Lucidumoside A lucidumoside a CID_637081 ZINC000085511538 CC[C@H]1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CC[C@H][C@@H]OC=C[C@H]6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H34O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h4-7,12,15-16,18,20-22,24-27,29-31H,3,8-11H2,1-2H3/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1 ZPYDXRKJBFBYGO-UCSVYGSWSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 OC(CC1CCOC(OC2CCCCO2)C1)OCCC1CCCCC1 O=C(CC1C=COC(OC2CCCCO2)C1)OCCc1ccccc1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;COC(C)=O;cO IMPPAT3_PHYID011842 CID_101093178 Lucidumoside B lucidumoside b CID_101093178 ZINC000085511549 CC[C@H]1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CC[C@H][C@@H]OC=C[C@H]6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H34O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,11,13-14,18,20-22,24-28,30-32H,3,6-7,9-10H2,1-2H3/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1 MPELAWXSOZTBPF-ASNPJKIBSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 OC(CC1CCOC(OC2CCCCO2)C1)OCCC1CCCCC1 O=C(CC1C=COC(OC2CCCCO2)C1)OCCc1ccccc1 COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;COC(C)=O;cO;CO IMPPAT3_PHYID011843 CID_101720830 methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate neonuezhenide CID_101720830 ZINC000255220050 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=C\C)))CC=O)OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1 IQOYABZSYGZAAQ-OEUACMKRSA-N CC(CCC1CCCC(CCCC2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCCC(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCCC(OCCc3ccccc3)O2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;CO[C@@H](C)OC;cO IMPPAT3_PHYID011844 CID_11968803 methyl (5E)-5-ethylidene-4-propyl-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate nuezhengalaside CID_11968803 CCCC1/C(=C\C)/C(OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O CCCC/C=C\C))/COC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1 SDKGJLREAMABGO-BSXPSEOHSA-N CC1CCCCC1CC1CCCCC1 CC1CCCOC1OC1CCCCO1 C=C1CC=COC1OC1CCCCO1 C/C=C1\CC(C(=O)OC)=COC1O[C@@H](C)OC;CO IMPPAT3_PHYID011845 CID_6443262 Oleonuezhenide oleonuezhenide CID_6443262 OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)CC2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CC/C/6=C\C)))CC=O)OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)CC/C=C\C))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45+,46+,47+,48-/m1/s1 MFZDFMOKBMJUGB-CWERYYTKSA-N CC(CCC1CCC(CC(C)CC2CCCC(CC3CCCCC3)C2C)C(CCCC2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCC2CCC(OC(O)CC3CCOC(OC4CCCCO4)C3C)C(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCC2CCC(OC(=O)CC3C=COC(OC4CCCCO4)C3=C)C(OCCc3ccccc3)O2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;CO[C@@H](C)OC;cO;CC(=O)OC IMPPAT3_PHYID011846 CID_14038300 Oleoside dimethyl ester oleoside dimethylester CID_14038300 CHEMBL1087778 ZINC000031161343 COC(=O)C[C@H]1/C(=C/C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O COC=O)C[C@H]/C=C/C))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18-/m0/s1 KYVUMEGNMQDSHO-ISEXSMSQSA-N CC1CCCCC1CC1CCCCC1 CC1CCCOC1OC1CCCCO1 C=C1CC=COC1OC1CCCCO1 COC(C)=O;C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;CO IMPPAT3_PHYID011847 CID_192437 Osmanthuside H osmanthuside h CID_192437 ZINC000031154941 MolPort-001-740-211 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 IVRQZYXJBVMHCW-OTCFHACESA-N C1CCC(CCCC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(CCOC2CCCC(COC3CCCO3)O2)CC1 c1ccc(CCOC2CCCC(COC3CCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO IMPPAT3_PHYID011848 CID_14353454 Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside kaempferol 3-o-(6''-o-acetyl)glucoside-7-o-rhamnoside CID_14353454 CC(=O)OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(C)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)O CC=O)OCCOCOccoccc6=O))cO)ccc6)OCOCC)CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))O InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3 GMYLPJSOUAYAGD-UHFFFAOYSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 COC(C)=O;cOC(C)OC;coc;c=O;cO;CO IMPPAT3_PHYID011849 CID_96407 4-Methyleneglutamic acid gamma-methylene glutamic acid CID_96407 CHEMBL38817 CHEBI:48029 SCHEMBL1476505 NC(C(=O)O)CC(=C)C(=O)O NCC=O)O))CC=C)C=O)O InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11) RCCMXKJGURLWPB-UHFFFAOYSA-N CN;CC(=O)O;C=C(C)C(=O)O IMPPAT3_PHYID011850 CID_3080808 Jatropham jatropham|Jatropham CID_3080808 ZINC000013462053 SCHEMBL9930185 O[C@H]1NC(=O)C(=C1)C O[C@H]NC=O)C=C5)C InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m1/s1 DORDKUBCRPNETF-SCSAIBSYSA-N CC1CCCC1 OC1CCCN1 O=C1C=CCN1 CC1=C[C@@H](O)NC1=O IMPPAT3_PHYID011851 CID_102056146 Brownioside brownioside CID_102056146 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)COC(=O)CC(CC(=O)O)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))COC=O)CCCC=O)O)))O)C)))))))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)/t21-,22-,23-,25-,26+,27-,28-,29-,30+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42?,43-,44-,45+/m0/s1 KRFYMPRAIPKTAI-CXYRYEDHSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID011852 CID_5459131 Regaloside A regaloside a|Regaloside A CID_5459131 CHEMBL1991531 OCC1OC(OC[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O OCCOCOC[C@@H]COC=O)/C=C/cccccc6))O))))))))))O))))CCC6O))O))O InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1 PADHSFRQMFRWLS-MUWVXHEGSA-N CC(CCCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCOC1CCCCO1 O=C(C=Cc1ccccc1)OCCCOC1CCCCO1 CO;COC(OC)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011853 CID_5459143 Regaloside B regaloside b|Regaloside B CID_5459143 OCC1OC(O[C@@H](COC(=O)C)COC(=O)/C=C/c2ccc(cc2)O)C(C(C1O)O)O OCCOCO[C@@H]COC=O)C))))COC=O)/C=C/cccccc6))O))))))))))))CCC6O))O))O InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1 YQKQOLPNKNHLBO-KRJCNZRASA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCOC1CCCCO1 O=C(C=Cc1ccccc1)OCCOC1CCCCO1 CO;COC(OC)C;COC(C)=O;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011854 CID_97332 Quercetin pentamethyl ether quercetin pentamethyl ether|quercetin-pentamethyl ether CID_97332 CHEMBL19032 ZINC000001705450 V6J41K636O SCHEMBL2286327 MolPort-002-508-399 COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC COcccOC))ccc6)occc6=O))OC)))cccccc6)OC)))OC InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3 ALGDHWVALRSLBT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID011855 CID_5379563 5,7-Dihydroxy-3,6,3',4'-tetramethoxyflavone 5,7-dihydroxy-3,6,3',4'-tetramethoxyflavone CID_5379563 CHEMBL3407748 COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC COcccccc6OC)))))cocccO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3 SDTFURCSGWUESP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID011856 CID_171488 Hymenoxin hymenoxin|hymenoxin (5,7-dihydroxy-6,8,3’,4’-tetramethoxyflavone)|hymenoxin (5,7-dihydroxy-6,8,3',4'-tetramethoxyflavone) CID_171488 CHEMBL504325 CHEBI:175802 SCHEMBL1764664 COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))OC)))O InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 QCOSAYZZNVASNN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID011857 CID_61007 4-(4-Methoxyphenyl)-2-butanone anisylacetone|Anisyl acetone CID_61007 CHEMBL3184371 CHEBI:169538 ZINC000001235108 GVG47S4S5V SCHEMBL1334 MolPort-001-758-492 COc1ccc(cc1)CCC(=O)C COcccccc6))CCC=O)C InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 PCBSXBYCASFXTM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(C)=O IMPPAT3_PHYID011858 CID_7453 4-sec-Butylphenol 4-(1-methylpropyl)phenol CID_7453 CHEMBL29398 CHEBI:34442 WU4KME5B3X SCHEMBL85692 MolPort-046-926-075 CCC(c1ccc(cc1)O)C CCCcccccc6))O)))))C InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 ZUTYZAFDFLLILI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID011859 CID_169145 1-(4-Methoxyphenyl)propan-2-ol 1-(4-methoxyphenyl)-2-propanol CID_169145 SCHEMBL2428966 MolPort-004-290-891 COc1ccc(cc1)CC(O)C COcccccc6))CCO)C InChI=1S/C10H14O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3 TXIWFQCAXKAOBZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID011860 CID_23617872 2-(1-Methoxypropyl)phenol 2-(1-methoxypropyl)phenol CID_23617872 SCHEMBL2150976 CCC(c1ccccc1O)OC CCCcccccc6O)))))))OC InChI=1S/C10H14O2/c1-3-10(12-2)8-6-4-5-7-9(8)11/h4-7,10-11H,3H2,1-2H3 HNLALQHBUWGCOG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;COC IMPPAT3_PHYID011861 CID_6088 N-Methyltryptamine n(b)-methyltryptamine CID_6088 CHEMBL348588 CHEBI:28136 ZINC000001995685 6FRL4L3Z7V SCHEMBL379409 MolPort-001-784-409 CNCCc1c[nH]c2c1cccc2 CNCCcc[nH]cc5cccc6 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 NCIKQJBVUNUXLW-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CNC;c[nH]c IMPPAT3_PHYID011862 CID_57357311 Tanakine (+)- tanakine CID_57357311 OC(C(O)(C)C)Cc1c[nH]c2c1cccc2 OCCO)C)C))Ccc[nH]cc5cccc6 InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3 JPRWHAIHJJJQTF-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CO;c[nH]c IMPPAT3_PHYID011863 CID_5319406 7-Geranyloxy-6-methoxycoumarin 6 methoxy 7-geranyloxy coumarin CID_5319406 CHEMBL2346913 ZINC000015253754 MolPort-023-298-877 COc1cc2ccc(=O)oc2cc1OC/C=C(/CCC=C(C)C)\C COcccccc=O)oc6cc%10OC/C=C/CCC=CC)C)))))\C InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ NLNMITFNBJXRRP-XNTDXEJSSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011864 CID_101676196 Dihydroxyacidissiminol dihydroxyacidissiminol CID_101676196 CHEMBL4080888 CHEBI:175474 C/C(=C\COc1ccc(cc1)CCNC(=O)c1ccccc1)/C(CC(C(O)(C)C)O)O C/C=C\COcccccc6))CCNC=O)cccccc6)))))))))))))))))/CCCCO)C)C))O)))O InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+ GDCAKUNBXRNADM-NBVRZTHBSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 C/C=C(\C)C;cOC;cC(=O)NC;CO IMPPAT3_PHYID011865 CID_6444291 Linusitamarin linusitamarin|Linusitamarin CID_6444291 CHEBI:172601 ZINC000005607253 OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/C=O)OC)))))ccc6)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1 USFDIQKRDRIDPN-CTYIEIGBSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID011866 CID_119301 Linustatin linustatin|Linustatin CID_119301 CHEBI:6483 ZINC000004097528 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCC#N))C)C)))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1 FERSMFQBWVBKQK-CXTTVELOSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID011867 CID_119533 Neolinustatin neolinustatin|Neolinustatin CID_119533 CHEBI:7506 ZINC000008221001 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@@]C#N))CC))C)))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 WOSYVGNDRYBQCQ-BARGLTKPSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CC#N IMPPAT3_PHYID011868 CID_10581956 Cyclolinopeptide B cyclolinopeptide b CID_10581956 CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)[C@H](CC)C)CCC3)CCC2)C(C)C)[C@H](CC)C CSCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]NC=O)[C@H]NC=O)[C@@H]NC=O)[C@@H]NC%27=O)))CCC)C))))))[C@H]CC))C))))CCC5))))))CCC5)))))))))))))CC)C)))))[C@H]CC))C InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 BRDMGDLQYNAXNM-NGFONASMSA-N CC1CCC(C)CCC(C)CCC(C)C2CCCC2C(C)C2CCCC2C(C)CC(CC2CCCCC2)C(C)CC(CC2CCCCC2)C(C)CCC(C)CC1 OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)C2CCCN2C(O)CNC(O)CN1 O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)CN1 CSC;CNC(=O)C;CN(C)C(=O)C IMPPAT3_PHYID011869 CID_44201989 cyclo[Ile-Ile-Leu-Val-Pro-Pro-Phe-Phe-D-Leu] cyclolinopeptide a CID_44201989 CHEMBL1966626 CC[C@@H]([C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(C)C)C(C)C)CCC2)C CC[C@@H][C@@H]NC=O)[C@@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]CCCN5C=O)[C@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%30=O)))[C@H]CC))C)))))CCC)C))))))CC)C))))CCC5)))))))))))))))))))))))C InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40+,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 TTZALNKZCLGFGS-SPXASUETSA-N CC1CCC(C)CCC(C)CCC(C)C2CCCC2C(C)C2CCCC2C(C)CC(CC2CCCCC2)C(C)CC(CC2CCCCC2)C(C)CCC(C)CC1 OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)C2CCCN2C(O)CNC(O)CN1 O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)CN1 CNC(=O)C;CN(C)C(=O)C IMPPAT3_PHYID011870 CID_160920 Linatine linatine CID_160920 CHEBI:28004 HF0076XF4P SCHEMBL298421 O=C(NN1CCC[C@@H]1C(=O)O)CC[C@@H](C(=O)O)N O=CNNCCC[C@@H]5C=O)O))))))))CC[C@@H]C=O)O))N InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1 KWWHDNLMGLRNRN-NKWVEPMBSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)NN(C)C;CC(=O)O;CN IMPPAT3_PHYID011871 CID_10665247 Orobanchol orobanchol CID_10665247 CHEMBL2270919 ZINC000103279087 SCHEMBL13857704 O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)[C@@H](C1=C2C(C)(C)CCC1)O O=CO[C@H][C@@H]/C/5=C\O[C@@H]OC=O)C=C5)C))))))))[C@@H]C=C5CC)C)CCC6))))))O InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1 CDBBMEYPRMUMTR-RZXXLYMMSA-N CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 CC1=C[C@H](O/C=C2\CCOC2=O)OC1=O;CC(=C(C)C)C;CO IMPPAT3_PHYID011872 CID_9917980 Secoisolariciresinol diglucoside secoisolariciresinol diglucoside CID_9917980 CHEMBL2425486 ZINC000067940726 T9281L29MV SCHEMBL16307898 MolPort-020-006-023 OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H][C@@H]Ccccccc6)OC)))O))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))Ccccccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 SBVBJPHMDABKJV-PGCJWIIOSA-N C1CCC(CCC(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 C1CCC(CC(COC2CCCCO2)C(COC2CCCCO2)CC2CCCCC2)CC1 c1ccc(CC(COC2CCCCO2)C(COC2CCCCO2)Cc2ccccc2)cc1 CO;CO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID011873 CID_11962143 Tachioside tachioside CID_11962143 CHEMBL1077078 ZINC000049051501 SCHEMBL9576060 MolPort-028-599-890 OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)OC)))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O8/c1-19-8-4-6(2-3-7(8)15)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 KWVHACHAQJFTLZ-UJPOAAIJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID011874 CID_12311284 3-[4-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid methyl ester linocinnamarin CID_12311284 CHEMBL1215040 ZINC000058574669 OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+/t11-,13-,14+,15-,16-/m1/s1 KPYQJVYNSWDFQU-ORXIWHNOSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID011875 CID_107561 l-Piperitone l-piperitone CID_107561 CHEMBL2229207 CHEBI:48934 ZINC000014589006 8GZY0Q0N20 SCHEMBL3508682 CC1=CC(=O)[C@H](CC1)C(C)C CC=CC=O)[C@H]CC6))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1 YSTPAHQEHQSRJD-SECBINFHSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=CC(=O)C)C IMPPAT3_PHYID011876 CID_12302231 beta-Cadinol β-cadinol CID_12302231 CC1=CCC2C(C1)C(CCC2(C)O)C(C)C CC=CCCCC6)CCCC6C)O))))CC)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5,10,12-14,16H,6-9H2,1-4H3 INTCVZZCTDGTCB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID011877 CID_59824267 Menthalactone, analytical standard menthalactone CID_59824267 SCHEMBL14026643 CC1CC=C2C(C1)OC(=O)C2C CCCC=CCC6)OC=O)C5C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3 NOSVNHVKMHWUAI-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1CC2=CCCCC2O1 CC=C(C)C;COC(=O)C IMPPAT3_PHYID011878 CID_14140886 Hept-6-en-2-one, 5-methyl 5-methyl hept-6-en-2-one|5-methyl ,hept-6-ene-2-one CID_14140886 CC(C=C)CCC(=O)C CCC=C))CCC=O)C InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4,7H,1,5-6H2,2-3H3 PGDGAJMRMWVTTA-UHFFFAOYSA-N C=CC;CC(C)=O IMPPAT3_PHYID011879 CID_16266 2,6-Dimethylstyrene 2,6-dimethylstyrene CID_16266 ZINC000002012372 SCHEMBL672658 MolPort-006-113-883 C=Cc1c(C)cccc1C C=CccC)cccc6C InChI=1S/C10H12/c1-4-10-8(2)6-5-7-9(10)3/h4-7H,1H2,2-3H3 OWRKXOZFTROHSH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID011880 CID_5368938 (E)-2,6-Dimethylocta-5,7-dien-4-one (E)-tagetone|(E)-Tagetone|trans-tagetone CID_5368938 9V8N4C9UN5 SCHEMBL11018652 C=C/C(=C/C(=O)CC(C)C)/C C=C/C=C/C=O)CCC)C)))))/C InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+ RJXKHBTYHGBOKV-VQHVLOKHSA-N C=C/C(C)=C/C(C)=O IMPPAT3_PHYID011881 CID_122173232 (1R,3aR,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid liquidambaric acid|Liquidambaric acid CID_122173232 ZINC000584567127 CC(=C)[C@@H]1CC[C@@]2([C@H]1[C@@H]1CC[C@@H]3[C@]([C@@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O CC=C)[C@@H]CC[C@@][C@H]5[C@@H]CC[C@@H][C@][C@@]6C)CC%10)))C)CC[C@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,24+,27-,28-,29-,30+/m0/s1 SLJTWDNVZKIDAU-DCFWQFSVSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CC(=O)O;C=C(C)C;CC(=O)C IMPPAT3_PHYID011882 CID_5320530 3-Phenylpropyl cinnamate phenylpropyl-cinnamate|phenylpropyl cinnamate|3-phenylpropyl cinnamate CID_5320530 CHEBI:174491 ZINC000001851016 F0Q8B0FS94 SCHEMBL1532424 MolPort-003-708-258 O=C(/C=C/c1ccccc1)OCCCc1ccccc1 O=C/C=C/cccccc6))))))))OCCCcccccc6 InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+ LYRAHIUDQRJGGZ-BUHFOSPRSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCCCc1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID011883 CID_123212 4-Isobutylphenol 4-(2-methylpropyl)-phenol CID_123212 CHEMBL108850 ZINC000003848654 SCHEMBL36323 MolPort-003-662-697 CC(Cc1ccc(cc1)O)C CCCcccccc6))O))))))C InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3 GDEHXPCZWFXRKC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID011884 CID_108879 Benzenepropanoic acid, 3-phenylpropyl ester 3-phenylpropyl-3-phenylpropanoate CID_108879 ZINC000006096158 SCHEMBL2540241 O=C(CCc1ccccc1)OCCCc1ccccc1 O=CCCcccccc6))))))))OCCCcccccc6 InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2 KLDUFQGXXVNTDL-UHFFFAOYSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(CCc1ccccc1)OCCCc1ccccc1 COC(C)=O IMPPAT3_PHYID011885 CAS_28048-98-8 Cinnamyl-3-phenylpropanoate cinnamyl-3-phenylpropanoate O=C(CCc1ccccc1)OC/C=C/c1ccccc1 O=CCCcccccc6))))))))OC/C=C/cccccc6 InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-12H,13-15H2/b12-7+ SYPODLJMXGVBQI-KPKJPENVSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(CCc1ccccc1)OCC=Cc1ccccc1 COC(C)=O;c/C=C/C IMPPAT3_PHYID011886 CID_78411088 N-Acetylbongaridine (-)n-acetylanonaine CID_78411088 SCHEMBL15800848 CC(=O)N1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1 CC=O)NCCccC6Ccccccc6-c%10ccc%14)OCO5 InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3 XVIHBNVDAPQBRH-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CC(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID011887 CID_23335 (-)-Caaverine caaverine CID_23335 CHEBI:84 ZINC000030726844 COc1cc2CCN[C@H]3c2c(-c2ccccc2C3)c1O COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10O InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 DUSFBAYEYGRYOT-CYBMUJFWSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID011888 CID_398788 Dehydroglaucine dehydroglaucine|Dehydroglaucine CID_398788 CHEMBL1412163 ZINC000001092562 SCHEMBL14029309 MolPort-004-954-691 COc1cc2c(cc1OC)cc1c3c2c(OC)c(OC)cc3CCN1C COcccccc6OC))))cccc6cOC))cOC))cc6CCN%10C InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 RZUHGAKUNBFQJS-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)cc1c3c(cccc32)CCN1 cOC;cN(C)C IMPPAT3_PHYID011889 CID_161899 Dehydroaporheine dehydrooroemerine|dehydroremerine|dehydroroemerine|Dehydroremerine|dehydroroemerine CID_161899 CHEMBL1171263 CN1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1 CNCCccc6ccccccc6c%10ccc%14)OCO5 InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 YUWBTKIVDAWQHK-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 cN(C)C;c1cOCO1 IMPPAT3_PHYID011890 CID_442311 epi-Tulipinolide diepoxide epitulipinolide diepoxide CID_442311 CHEBI:10553 ZINC000004098200 CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C CC=O)O[C@@H]C[C@@]C)O[C@@H]3CC[C@@][C@@H][C@@H][C@@H]%11C=C)C=O)O5)))))O3))C InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1 WVJZWGBZQIZLSZ-KLGRDHRDSA-N CC1CC2C3CC3CCC3CC3CCC2C1C CC1C(O)OC2C1CCC1OC1CCC1OC12 C=C1C(=O)OC2C1CCC1OC1CCC1OC12 CC(=O)OC;C[C@H]1O[C@]1(C)C;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID011891 CID_13895601 [(1S,2S,4R,7Z,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate lipiferolide CID_13895601 ZINC000005410510 CC(=O)O[C@@H]1C/C(=C\CC[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C CC=O)O[C@@H]C/C=C\CC[C@@][C@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6-/t12-,13-,14+,15+,17-/m1/s1 ODYJJNFWFYUXSS-UMCWRFCTSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 CC(=O)OC;C/C=C(/C)C;C[C@]1(C)O[C@H]1C;C=C1CCOC1=O IMPPAT3_PHYID011892 CID_145779 Homomoschatoline liridine|Liridine CID_145779 CHEMBL227533 ZINC000000338128 COc1c(OC)c(OC)c2c3c1-c1ccccc1C(=O)c3ncc2 COccOC))cOC))ccc6-cccccc6C=O)c%10ncc%14 InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3 WXGQWNXTPSGPIX-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2CCCC3CCNC1C32 O=C1c2ccccc2-c2cccc3ccnc1c23 cOC;cC(=O)c;cnc IMPPAT3_PHYID011893 CID_31069 Lirinidine lirinidine|Lirinidine CID_31069 MolPort-046-509-032 COc1cc2CCN([C@@H]3c2c(-c2ccccc2C3)c1O)C COcccCCN[C@@H]c6c-cccccc6C%10)))))))c%10O)))))C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1 YXVXMURDCBMPRH-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID011894 CID_56955843 Lirinine lirinine|Lirinine CID_56955843 COc1c2-c3ccccc3C[C@@H]3c2c(c(c1OC)O)CCN3C COcc-cccccc6C[C@@H]c%10ccc%14OC)))O))CCN6C InChI=1S/C19H21NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)18(22-2)19(23-3)17(13)21/h4-7,14,21H,8-10H2,1-3H3/t14-/m1/s1 LOQQSHSYGZJEPL-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID011895 CID_185837 alpha-Liriodenolide liriodenolide, alpha|α-liriodenolide CID_185837 ZINC000005767297 CC(=O)O[C@@H]1C[C@@]2(C)[C@H](O)CC=C([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)C CC=O)O[C@@H]C[C@@]C)[C@H]O)CC=C[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5))))))C InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h5,11-15,19H,2,6-7H2,1,3-4H3/t11-,12-,13-,14-,15+,17+/m1/s1 AKSKHQQIZQNYLX-MMCSFCSJSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C1CCC1CCC=CC12 CC(=O)OC;CO;CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011896 CID_155340 Naphtho(1,2-b)furan-2(3H)-one, 4-(acetyloxy)decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aR,4R,5aR,6R,9aS,9bR)- liriodenolide, beta-|β-liriodenolide CID_155340 CC(=O)O[C@@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 CC=O)O[C@@H]C[C@@]C)[C@H]O)CCC=C)[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5 InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12-,13-,14-,15+,17+/m1/s1 REKMRDLPINOZME-MMCSFCSJSA-N CC1CC2C(CCC3CCCC(C)C32)C1C CC1CCCC2CCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CCC1CCCC(=C)C12 CC(=O)OC;CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID011897 CID_90474712 Lirionol lirionol|Lirionol CID_90474712 OCC1C2Cc3c(C1c1c(C2=O)cc(c(c1OC)O)OC)cc(c(c3OC)O)OC OCCCCccC6ccC8=O))cccc6OC)))O))OC)))))))cccc6OC)))O))OC InChI=1S/C22H24O8/c1-27-14-6-9-11(21(29-3)19(14)25)5-10-13(8-23)16(9)17-12(18(10)24)7-15(28-2)20(26)22(17)30-4/h6-7,10,13,16,23,25-26H,5,8H2,1-4H3 DWQAZCRWFAOKDV-UHFFFAOYSA-N CC1C2CC3CCCCC3C(C2)C2CCCCC12 OC1C2CC3CCCCC3C(C2)C2CCCCC12 O=C1c2ccccc2C2CC1Cc1ccccc12 CO;cC(=O)C;cOC;cO IMPPAT3_PHYID011898 CID_41169 dl-Nornuciferine dl-nornuciferine|nornuciferine|Nornuciferine|nuciferine, nor CID_41169 CHEMBL325416 ZINC000026980973 COc1cc2CCN[C@@H]3c2c(-c2ccccc2C3)c1OC COcccCCN[C@@H]c6c-cccccc6C%10)))))))c%10OC InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1 QQKAHDMMPBQDAC-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC IMPPAT3_PHYID011899 CID_442290 1-Peroxyferolide peroxyferolide|Peroxyferolide CID_442290 CHEMBL518136 CHEBI:666 ZINC000008234279 OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H](CC1=C)OC(=O)C)C(=C)C(=O)O2 OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H]CC%11=C)))OC=O)C))))C=C)C=O)O5 InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 IHYLMNWQQGXGJT-TYVJZBCKSA-N CC1CCCC2CC2C2CC(C)C(C)C2CC1 CC1CCCC2OC2C2OC(O)C(C)C2CC1 C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1 COO;C[C@]1(C)O[C@@H]1C;C=C(C)C;CC(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID011900 CID_5281505 epi-Tulipinolide Epitulipinolide|epitulipinolide CID_5281505 CHEBI:10552 ZINC000030726924 SCHEMBL16318602 MolPort-035-706-238 CC(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C CC=O)O[C@@H]C/C=C/CC/C=C/[C@@H][C@@H]%10C=C)C=O)O5))))))/C)))))/C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1 UPNVKIZABMRHNR-PWCAFIOLSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CC(=O)OC;C/C=C(\C)C;C/C(C)=C/C;C=C1CCOC1=O IMPPAT3_PHYID011901 CID_11400799 2-C-methyl-D-erythritol 2-c-me-d-erythritol|2-c-methyl-d-erythritol CID_11400799 ZINC000014590537 SCHEMBL346603 OC[C@H]([C@](CO)(O)C)O OC[C@H][C@]CO))O)C))O InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1 HGVJFBSSLICXEM-UHNVWZDZSA-N CO IMPPAT3_PHYID011902 CID_11579 Levulinic acid levulinic acid CID_11579 CHEMBL1235931 CHEBI:45630 ZINC000000586584 RYX5QG61EI SCHEMBL20868 MolPort-000-871-621 CC(=O)CCC(=O)O CC=O)CCC=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N CC(C)=O;CC(=O)O IMPPAT3_PHYID011903 CID_12810 delta-Decalactone Decalactone, delta-|Decalactone,γ-|delta-decalactone CID_12810 CHEMBL3182189 CHEBI:87327 CNA0S5T234 SCHEMBL114875 MolPort-001-769-698 CCCCCC1CCCC(=O)O1 CCCCCCCCCC=O)O6 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 GHBSPIPJMLAMEP-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID011904 CID_14563730 Querspicatin A querspicatin a|Querspicatin A CID_14563730 ZINC000255220456 O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC(=O)[C@@]1([C@]2(O)CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(c(c1)O)O O=CO[C@H]CC[C@][C@H]C6C)C))CC=O)[C@@][C@]6O)CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C))))))/C=C/cccccc6)O))O InChI=1S/C39H54O6/c1-23(2)25-13-16-35(5)19-20-36(6)26(33(25)35)14-18-39(44)37(7)17-15-31(34(3,4)29(37)22-30(42)38(36,39)8)45-32(43)12-10-24-9-11-27(40)28(41)21-24/h9-12,21,25-26,29,31,33,40-41,44H,1,13-20,22H2,2-8H3/b12-10+/t25-,26+,29-,31-,33+,35+,36+,37-,38-,39-/m0/s1 IXNIDNPLPFLRTD-AJOHHVSBSA-N CC(CCC1CCCCC1)CC1CCC2C(C1)CC(C)C1C2CCC2C3CCCC3CCC21 OC(CCC1CCCCC1)OC1CCC2C(C1)CC(O)C1C2CCC2C3CCCC3CCC21 O=C(C=Cc1ccccc1)OC1CCC2C(CC(=O)C3C2CCC2C4CCCC4CCC23)C1 c/C=C/C(=O)OC;cO;CC(=O)C;CO;C=C(C)C IMPPAT3_PHYID011905 CID_14563734 Querspicatin B querspicatin b|Querspicatin B CID_14563734 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@]3([C@@]([C@]1(C)CC2)(C)C(=O)C[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@][C@@][C@]6C)CC%10)))C)C=O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))O))))))C InChI=1S/C30H48O3/c1-18(2)19-9-12-26(5)15-16-27(6)20(24(19)26)10-14-30(33)28(7)13-11-22(31)25(3,4)21(28)17-23(32)29(27,30)8/h19-22,24,31,33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,26+,27+,28-,29-,30-/m0/s1 VMJFDUVUDYSBOF-RENJGVPESA-N CC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 OC1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 O=C1CC2CCCCC2C2CCC3C4CCCC4CCC3C12 C=C(C)C;CC(=O)C;CO IMPPAT3_PHYID011906 CID_6441498 Lithospermic acid lithospermic acid CID_6441498 CHEMBL518243 ZINC000004097774 100IP83JAC SCHEMBL13284084 MolPort-020-005-934 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6[C@H]C=O)O))[C@H]O5)cccccc6)O))O)))))))))O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 UJZQBMQZMKFSRV-RGKBJLTCSA-N CC(CCCC1CCCCC1)CCC1CCCC2CC(C3CCCCC3)CC12 OC(CCC1CCCC2OC(C3CCCCC3)CC12)OCCC1CCCCC1 O=C(C=Cc1cccc2c1CC(c1ccccc1)O2)OCCc1ccccc1 c/C=C/C(=O)OC;cO;CC(=O)O;cOC IMPPAT3_PHYID011907 CID_101674027 Acetyllithosenine acetyllithosenine CID_101674027 ZINC000238777970 O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O O=CCCO)C)C)))O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]OC=O)C)))C))O InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1 RWSVCNGLTCIUJD-RONDGGJASA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CC(=O)OC;CO;CN(C)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID011908 CID_21222 Atheroline Atheroline|atheroline CID_21222 COc1cc2-c3c(OC)c(OC)cc4c3c(C(=O)c2cc1O)ncc4 COccc-ccOC))cOC))ccc6cC=O)c%10cc%14O)))))ncc6 InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3 VITQCDLNBVTCJS-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2CCCC3CCNC1C32 O=C1c2ccccc2-c2cccc3ccnc1c23 cOC;cC(=O)c;cO;cnc IMPPAT3_PHYID011909 CID_85243417 Litcubine litcubine CID_85243417 CHEBI:169824 COc1cc2CC[N+]3(C(c2cc1O)Cc1c3cc(c(c1)OC)O)C COcccCC[N+]Cc6cc%10O))))Ccc5cccc6)OC)))O)))))))C InChI=1S/C19H21NO4/c1-20-5-4-11-7-18(23-2)16(21)9-13(11)15(20)6-12-8-19(24-3)17(22)10-14(12)20/h7-10,15H,4-6H2,1-3H3,(H-,21,22)/p+1 CWKRVCVOEADAEH-UHFFFAOYSA-O C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)CCN1C3CCCCC3CC21 c1ccc2c(c1)CC[NH+]1c3ccccc3CC21 cOC;c[N+](C)(C)C;cO IMPPAT3_PHYID011910 CID_85190560 Litcubinine litcubinine CID_85190560 CHEBI:175041 COc1cc2CC[N+]3(C(c2cc1O)Cc1c3cc(c(c1)O)O)C COcccCC[N+]Cc6cc%10O))))Ccc5cccc6)O))O)))))))C InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1 HVZWFRMKXRRMBK-UHFFFAOYSA-O C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)CCN1C3CCCCC3CC21 c1ccc2c(c1)CC[NH+]1c3ccccc3CC21 cOC;c[N+](C)(C)C;cO IMPPAT3_PHYID011911 CID_14262868 Xanthoplanine xanthoplanine|Xanthoplanine CID_14262868 CHEMBL1180065 CHEBI:175585 ZINC000033829879 MolPort-035-705-709 COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3[N+](CC2)(C)C)O COccOC))cccc6-cccOC))ccc6C[C@@H]%10[N+]CC%14))C)C))))))O InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 FGUCOPALAZXICJ-HNNXBMFYSA-O C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;C[N+](C)(C)C;cO IMPPAT3_PHYID011912 CID_196885 Litebamine litebamine CID_196885 CHEMBL453173 COc1c(O)c2CN(C)CCc2c2c1c1cc(OC)c(cc1cc2)O COccO)cCNC)CCc6cc%10cccOC))ccc6cc%10))))O InChI=1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3 QOWFEPGZJDCIKG-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCNCC3CCC21 c1ccc2c(c1)ccc1c3c(ccc12)CNCC3 cOC;cO;CN(C)C IMPPAT3_PHYID011913 CID_131751584 8-O-Methyloblongine 8-o-methyloblongine CID_131751584 CHEBI:171909 COc1c(OC)ccc2c1C(Cc1ccc(cc1)O)[N+](CC2)(C)C COccOC))cccc6CCcccccc6))O))))))[N+]CC6))C)C InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(23-3)20(24-4)19(15)17(21)13-14-5-8-16(22)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1 QZJMBSSODVCTRD-UHFFFAOYSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cOC;cO;C[N+](C)(C)C IMPPAT3_PHYID011914 CID_157129 Oblongine oblongine CID_157129 CHEMBL457373 CHEBI:175045 COc1ccc2c(c1O)C(Cc1ccc(cc1)O)[N+](CC2)(C)C COcccccc6O))CCcccccc6))O))))))[N+]CC6))C)C InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1 POJZOQWVMMYVBU-UHFFFAOYSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cO;cOC;C[N+](C)(C)C IMPPAT3_PHYID011915 CID_70697931 (+)-N-(methoxycarbonyl)-N-norboldine (+)-n-(methoxycarbonyl)-n-norboldine CID_70697931 CHEBI:66701 ZINC000096085657 COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c(c(c2)O)OC)OC COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14)O))OC))))))OC InChI=1S/C20H21NO6/c1-25-16-9-12-11(8-14(16)22)6-13-17-10(4-5-21(13)20(24)27-3)7-15(23)19(26-2)18(12)17/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1 RYEXLSDOKVGMTN-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 COC(=O)N(C)C;cO;cOC IMPPAT3_PHYID011916 CID_65631 Glaziovine Glaziovine.(+)-|glaziovine CID_65631 CHEMBL1980854 KE7J8A65P6 SCHEMBL554440 COc1cc2CCN(C3c2c(c1O)C1(C=CC(=O)C=C1)C3)C COcccCCNCc6cc%10O))CC=CC=O)C=C6)))))C5)))))C InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3 PNJUPRNTSWJWAX-UHFFFAOYSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(C=C1)CC1NCCc3cccc2c31 cOC;CN(C)C;cO;O=C1C=CCC=C1 IMPPAT3_PHYID011917 CID_5316956 cis-4-Dodecenoic acid cis-dodec-4-enoic acid CID_5316956 18013PJU2H SCHEMBL371504 CCCCCCC/C=C\CCC(=O)O CCCCCCC/C=C\CCC=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8- GCORITRBZMICMI-HJWRWDBZSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID011918 CID_536453 [3-Methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate geranyl acetate,2,3-epoxy|2,3-epoxygeranylacetate CID_536453 CC(=O)OCC1OC1(C)CCC=C(C)C CC=O)OCCOC3C)CCC=CC)C InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3 HUUKHKAFVDAFIX-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 COC(C)=O;CC1OC1(C)C;CC=C(C)C IMPPAT3_PHYID011919 CID_565262 6-Hepten-1-ol, 2-methyl- 6-hepten-1-ol, 2-methyl CID_565262 SCHEMBL3447384 C=CCCCC(CO)C C=CCCCCCO))C InChI=1S/C8H16O/c1-3-4-5-6-8(2)7-9/h3,8-9H,1,4-7H2,2H3 UVGLIWCAMUOQPL-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID011920 CID_5365794 Citral diethyl acetal 2,6-octadiene, 1,1-diethoxy-3,7-dimethyl CID_5365794 ZINC000025720989 2P54T5RT3L SCHEMBL119326 MolPort-003-959-986 CCOC(/C=C(/CCC=C(C)C)\C)OCC CCOC/C=C/CCC=CC)C)))))\C)))OCC InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+ NTXGFKWLJFHGGJ-ACCUITESSA-N COC(/C=C(/C)C)OC;CC=C(C)C IMPPAT3_PHYID011921 CID_6432847 Dihydro-myrcenol acetate dihydro myrcenol acetate|dihydro-myrcenol acetate CID_6432847 ZINC000002391027 CCC(=C)CCCC(OC(=O)C)(C)C CCC=C)CCCCOC=O)C)))C)C InChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h2,6-9H2,1,3-5H3 VHVRYMDFTKNLFA-UHFFFAOYSA-N C=C(C)C;COC(C)=O IMPPAT3_PHYID011922 CID_12642427 p-Menth-1-en-7-ol p-menth-1-en-7-ol CID_12642427 SCHEMBL15013740 OCC1=CCC(CC1)C(C)C OCC=CCCCC6))CC)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,10-11H,4-7H2,1-2H3 FFOYLHBMVUGHSX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID011923 CID_98467 3,7-Dimethyl-6,7-epoxyoctan-1-ol citronellol epoxyde CID_98467 SCHEMBL7977453 OCCC(CCC1OC1(C)C)C OCCCCCCOC3C)C))))))C InChI=1S/C10H20O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3 KCNJNSNPPWXJGM-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CO;CC1OC1(C)C IMPPAT3_PHYID011924 CID_89383 (2-Methyl-5-propan-2-ylcyclohexyl) acetate neoiso-carvomenthyl acetate CID_89383 SCHEMBL6716947 CC(=O)OC1CC(CCC1C)C(C)C CC=O)OCCCCCC6C))))CC)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3 JAKFDYGDDRCJLY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID011925 CID_86785 3-Methylcyclopentanol 3-methyl-cyclopentanol CID_86785 SCHEMBL181737 MolPort-001-793-095 CC1CCC(C1)O CCCCCC5)O InChI=1S/C6H12O/c1-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3 VEALHWXMCIRWGC-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CO IMPPAT3_PHYID011926 CID_5317247 Ethyl geranate ethyl geranate CID_5317247 ZINC000020230614 SCHEMBL756806 CCOC(=O)/C=C(/CCC=C(C)C)\C CCOC=O)/C=C/CCC=CC)C)))))\C InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+ ZPKNTCZTABQJPS-PKNBQFBNSA-N COC(=O)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID011927 CID_91747420 Paradisiol paradisiol CID_91747420 CC(=C)[C@H]1CC[C@H]2[C@@](C1)(C)CCC[C@@]2(C)O CC=C)[C@H]CC[C@H][C@@]C6)C)CCC[C@@]6C)O InChI=1S/C15H26O/c1-11(2)12-6-7-13-14(3,10-12)8-5-9-15(13,4)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15+/m0/s1 OBHWICAVQDBNLQ-ZQDZILKHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID011928 CID_6431132 Linalool propanoate linalool propanoate|linalool propaonaote CID_6431132 CCCC(=O)OC(CCCC(=C)C)(C=C)C CCCC=O)OCCCCC=C)C)))))C=C))C InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7H,2-3,6,8-11H2,1,4-5H3 QBSAYICQMXQGNX-UHFFFAOYSA-N COC(C)=O;C=C(C)C;C=CC IMPPAT3_PHYID011929 CID_520592 2,6-Dimethyl-6-hepten-2-ol 2,6-dimethyl-6-hepten-2-ol CID_520592 ZINC000002386853 SCHEMBL13346194 CC(=C)CCCC(O)(C)C CC=C)CCCCO)C)C InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h10H,1,5-7H2,2-4H3 ICHVSYBMEODCOO-UHFFFAOYSA-N C=C(C)C;CO IMPPAT3_PHYID011930 CID_556998 p-Menthane-3,8-diol p-menthane-3,8-diol CID_556998 CHEBI:48250 6T6Z1Z1NC4 SCHEMBL80731 MolPort-006-128-808 CC1CCC(C(C1)O)C(O)(C)C CCCCCCC6)O))CO)C)C InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3 LMXFTMYMHGYJEI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID011931 CID_3084224 Oxonantenine oxonantenine CID_3084224 CHEMBL1270949 CHEBI:70651 COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C(=O)c3ncc2 COccOC))cccc6-cccOCOc5cc9C=O)c%13ncc%17 InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3 NFDVJYPMLVMXRR-UHFFFAOYSA-N CC1C2CC3CCCC3CC2C2CCCC3CCCC1C32 OC1C2CC3OCOC3CC2C2CCCC3CCNC1C32 O=C1c2cc3c(cc2-c2cccc4ccnc1c24)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID011932 CID_168363 Nordicentrine nordicentrine|Nordicentrine CID_168363 9POY24CU2Y COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc1c3OCO1 COccc-cc[C@H]Cc6cc%10OC))))))NCCc6ccc%10OCO5 InChI=1S/C19H19NO4/c1-21-14-7-11-5-13-17-10(3-4-20-13)6-16-19(24-9-23-16)18(17)12(11)8-15(14)22-2/h6-8,13,20H,3-5,9H2,1-2H3/t13-/m0/s1 YNWJEUJZYKLCJG-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;c1cOCO1 IMPPAT3_PHYID011933 CID_12311315 Litsomentol litsomentol|Litsomentol CID_12311315 ZINC000255261021 CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC[C@@]2([C@H]1CC[C@@H](C2(C)C)O)O)C)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6CC[C@@][C@H]6CC[C@@H]C6C)C))O)))))O)))))C)))))C)))))C)))))C InChI=1S/C30H52O2/c1-20(2)10-9-11-21(3)22-14-16-29(8)23-15-17-30(32)24(12-13-25(31)26(30,4)5)27(23,6)18-19-28(22,29)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m1/s1 QKBAHGVNPYXYNL-PHIZGFGPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID011934 CID_13891936 Litseferine litseferine CID_13891936 ZINC000013451327 COc1cc2C[C@@H]3NCCc4c3c(-c2cc1O)c1OCOc1c4 COcccC[C@@H]NCCcc6c-c%10cc%14O))))cOCOc5c9 InChI=1S/C18H17NO4/c1-21-14-6-10-4-12-16-9(2-3-19-12)5-15-18(23-8-22-15)17(16)11(10)7-13(14)20/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 NWCGFAYLTGJNLQ-LBPRGKRZSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CNC;cO;c1cOCO1 IMPPAT3_PHYID011935 CID_21603999 Pelargonidin 5-glucoside pelargonidin-5-glucoside CID_21603999 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2ccc([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccc[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/p+1/t17-,18-,19+,20-,21-/m1/s1 SRKBASTXQAAMHZ-YMQHIKHWSA-O C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 c1ccc(-c2ccc3c(OC4CCCCO4)cccc3[o+]2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID011936 CID_42607905 Naringerin naringerin|Naringerin CID_42607905 OC1[C@@H](OC([C@@H]([C@@H]1O)O)C)Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O OC[C@@H]OC[C@@H][C@@H]6O))O))C)))OcccOCCC=O)c6cc%10)O)))))cccccc6))O InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3/t9?,15?,18-,19-,20?,21-/m0/s1 LUCQSVLCPJUJRN-YBHSYVBASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID011937 CID_3016336 Nonyl decanoate nonyl decanoate CID_3016336 ZINC000111874792 SCHEMBL333019 MolPort-006-128-681 CCCCCCCCCOC(=O)CCCCCCCCC CCCCCCCCCOC=O)CCCCCCCCC InChI=1S/C19H38O2/c1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 JZHKSJXMXQZMCR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID011938 CID_177744 Dicentrinone dicentrinone CID_177744 CHEMBL463284 K6CE5RM6EI SCHEMBL6685214 COc1cc2-c3c4OCOc4cc4c3c(C(=O)c2cc1OC)ncc4 COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))ncc6 InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 NEQVOBXBOFZEMR-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID011939 CID_14208454 Olean-12-en-28-oic acid olean-12-en-28-oic acid|Olean-12-en-28-oic acid CID_14208454 CHEMBL472896 ZINC000034247937 SCHEMBL178210 OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)(C)C OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))))C)C InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,27-,28+,29+,30-/m0/s1 MXEMKMNFLXVQBW-CDNBJWEZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C IMPPAT3_PHYID011940 CID_442643 Isolobinine isolobinine CID_442643 CHEBI:6023 CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)c1ccccc1)O CCCC[C@H]C=CC[C@H]N6C))CC=O)cccccc6))))))))))))))O InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1 SEUNPTJHBYYPOX-GARXDOFDSA-N CC(CC1CCCCC1)C1CCCCC1 OC(CC1CCCCN1)C1CCCCC1 O=C(CC1CC=CCN1)c1ccccc1 CC=CC;CN(C)C;cC(C)=O;CO IMPPAT3_PHYID011941 CID_442646 Lobelanidine lobelanidine|Lobelanidine CID_442646 CHEMBL122676 CHEBI:6507 ZINC000004098588 J3ZM7K5LNB SCHEMBL893510 O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O O[C@H]cccccc6))))))C[C@@H]CCC[C@@H]N6C))C[C@H]cccccc6))))))O InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+ OWGJQNXIWMMDTH-COPRSSIGSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(CCC2CCCC(CCC3CCCCC3)N2)CC1 c1ccc(CCC2CCCC(CCc3ccccc3)N2)cc1 CO;CN(C)C IMPPAT3_PHYID011942 CID_442647 Lobelanine lobelanine|Lobelanine CID_442647 CHEMBL331161 CHEBI:6508 ZINC000008463982 4XWB84090T SCHEMBL3448367 MolPort-019-998-919 CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)CC(=O)c1ccccc1 CN[C@H]CCC[C@H]6CC=O)cccccc6))))))))))))CC=O)cccccc6 InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+ IDEMKXUAULKYJV-BGYRXZFFSA-N CC(CC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(CC1CCCC(CC(O)C2CCCCC2)N1)C1CCCCC1 O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1 CN(C)C;cC(C)=O IMPPAT3_PHYID011943 CID_101616 Lobeline lobeline|Lobeline CID_101616 CHEMBL122270 CHEBI:48723 ZINC000000001624 D0P25S3P81 SCHEMBL290803 O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 O[C@H]cccccc6))))))C[C@@H]CCC[C@@H]N6C))CC=O)cccccc6 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 MXYUKLILVYORSK-HBMCJLEFSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C1CCCCC1 OC(CC1CCCC(CCC2CCCCC2)N1)C1CCCCC1 O=C(CC1CCCC(CCc2ccccc2)N1)c1ccccc1 CO;cC(C)=O;CN(C)C IMPPAT3_PHYID011944 CID_12311086 Norlobelanine norlobelanine CID_12311086 ZINC000002539690 93749AEP09 SCHEMBL14208954 O=C(c1ccccc1)C[C@@H]1CCC[C@@H](N1)CC(=O)c1ccccc1 O=Ccccccc6))))))C[C@@H]CCC[C@@H]N6)CC=O)cccccc6 InChI=1S/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19+ OMAMGHBETNHQJC-KDURUIRLSA-N CC(CC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(CC1CCCC(CC(O)C2CCCCC2)N1)C1CCCCC1 O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1 cC(C)=O;CNC IMPPAT3_PHYID011945 CID_53486204 Lobetyolin lobetyolin|Lobetyolin CID_53486204 MolPort-020-005-637 OCCC/C=C/C(C(C#CC#C/C=C/C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCCC/C=C/CCC#CC#C/C=C/C)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1 MMMUDYVKKPDZHS-UPPVCQNNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C=C/C;CC#CC#C/C=C/C;CO[C@@H](C)OC IMPPAT3_PHYID011946 CID_5807986 Lobetyol lobetyol|Lobetyol CID_5807986 C/C=C/C#CC#CC(C(/C=C/CCCO)O)O C/C=C/C#CC#CCC/C=C/CCCO))))))O))O InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+ RKOQCMNXJZJWBU-FWTOVJONSA-N CC#CC#C/C=C/C;C/C=C/C;CO IMPPAT3_PHYID011947 CID_5459227 Lobetyolinin lobetyolinin CID_5459227 OCCC/C=C/C(C(C#CC#C/C=C/C)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O OCCC/C=C/CCC#CC#C/C=C/C)))))))O))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+ GDLSOFWVVAOUJI-FWTOVJONSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;C/C=C/C;CC#CC#C/C=C/C;COC(C)OC IMPPAT3_PHYID011948 CID_419029 Lobinaline lobinaline CID_419029 CHEMBL2010381 CN1CCCC2C1CC(c1ccccc1)C(C2c1ccccc1)C1=NCCCC1 CNCCCCC6CCcccccc6))))))CC6cccccc6)))))))C=NCCCC6 InChI=1S/C27H34N2/c1-29-18-10-15-22-25(29)19-23(20-11-4-2-5-12-20)27(24-16-8-9-17-28-24)26(22)21-13-6-3-7-14-21/h2-7,11-14,22-23,25-27H,8-10,15-19H2,1H3 MVIXAPHJOKOOEU-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C1CCC(C2CC3NCCCC3C(C3CCCCC3)C2C2CCCCN2)CC1 c1ccc(C2CC3NCCCC3C(c3ccccc3)C2C2=NCCCC2)cc1 CN=C(C)C;CN(C)C IMPPAT3_PHYID011949 CID_11947793 Lolitrem B Lolitrem B CID_11947793 ZINC000085596987 4M63MT6W6M CC(=C[C@H]1O[C@H]2[C@H]3O[C@]43[C@@H](O[C@@H]2C(O1)(C)C)CC[C@]1([C@@]4(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)c1C[C@@H]2[C@@H](C(=O)c1cc3)C(OC2(C)C)(C)C)C)C CC=C[C@H]O[C@H][C@H]O[C@@]3[C@@H]O[C@@H]7CO%11)C)C))))CC[C@][C@@]6O)CC[C@@H][C@]6C)c[nH]ccc5C8))cC[C@@H][C@@H]C=O)c6cc%10))))COC5C)C)))C)C)))))))))))))))C))))))))))))C InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 HGBZMCXKHKZYBF-WZGHVFPCSA-N CC1C2CCCC2CC2C1CCC1CC3C(CC4CCC5C(CCC6CC7CCCCC7C7CC675)C43)C12 OC1C2COCC2CC2C1CCC1NC3C(CC4CCC5C(CCC6OC7COCOC7C7OC657)C43)C12 O=C1c2ccc3[nH]c4c(c3c2CC2COCC12)CC1CCC2C(CCC3OC5COCOC5C5OC325)C41 CO[C@@H](C=C(C)C)OC;cC(=O)C;C[C@H]1O[C@]1(C)C;COC;CO;c[nH]c IMPPAT3_PHYID011950 CID_5748566 Benzo(c)(2,7)naphthyridin-4(3H)-one perlolidine|Perlolidine CID_5748566 CHEMBL4162200 O=c1[nH]ccc2c1cnc1c2cccc1 O=c[nH]cccc6cncc6cccc6 InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15) ULIAUQBOGQCMQM-UHFFFAOYSA-N CC1CCCC2C1CCC1CCCCC12 OC1NCCC2C1CNC1CCCCC12 O=c1[nH]ccc2c1cnc1ccccc12 c=O;cnc;c[nH]c IMPPAT3_PHYID011951 CID_115025 Perloline perloline|Perloline CID_115025 COc1cc(ccc1OC)[n+]1cc2c(=O)[nH]ccc2c2c1cccc2 COcccccc6OC)))))[n+]ccc=O)[nH]ccc6cc%10cccc6 InChI=1S/C20H16N2O3/c1-24-18-8-7-13(11-19(18)25-2)22-12-16-14(9-10-21-20(16)23)15-5-3-4-6-17(15)22/h3-12H,1-2H3/p+1 OWAVOYPOZCUWDT-UHFFFAOYSA-O CC1CCCC2C1CC(C1CCCCC1)C1CCCCC21 OC1NCCC2C1CN(C1CCCCC1)C1CCCCC21 O=c1[nH]ccc2c1c[n+](-c1ccccc1)c1ccccc21 cOC;c-[n+](c)c;c=O;c[nH]c IMPPAT3_PHYID011952 CID_13858913 1-N-methylalbonoursin 1-n-methylalbonoursin CID_13858913 CHEMBL512794 ZINC000013888110 CC(/C=c/1\c(=O)[nH]/c(=C\c2ccccc2)/c(=O)n1C)C CC/C=c\c=O)[nH]/c=C\cccccc6)))))))/c=O)n\6C))))))))C InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10-,14-9+ CTZGZVHXTTYHAK-QWWBJACISA-N CC1CC(C)C(CC2CCCCC2)CC1C CC1NC(O)C(CC2CCCCC2)NC1O C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O c=O;cn(C)c;c[nH]c IMPPAT3_PHYID011953 CID_67821499 Loline dihydrochloride loline dihydrochloride CID_67821499 4YH4A7JB42 SCHEMBL9300641 CN[C@H]1[C@H]2CN3[C@@H]1[C@@H](O2)CC3.Cl.Cl CN[C@H][C@H]CN[C@@H]5[C@@H]O6)CC5.Cl.Cl InChI=1S/C8H14N2O.2ClH/c1-9-7-6-4-10-3-2-5(11-6)8(7)10;;/h5-9H,2-4H2,1H3;2*1H/t5-,6?,7-,8+;;/m0../s1 KXMCKXCWMVJECG-IOLOFZQNSA-N C1CC2CC3CC1C2C3 C1CN2CC3CC2C1O3 C1CN2CC3CC2C1O3 CNC;CN(C)C;COC;Cl IMPPAT3_PHYID011954 CID_100985848 (7abeta)-N-Acetyl-N-methyl-2alpha,7alpha-epoxyhexahydro-1H-pyrrolizine-1beta-amine n-acetylloline CID_100985848 CC(=O)N([C@H]1[C@H]2CN3[C@@H]1[C@H](O2)CC3)C CC=O)N[C@H][C@H]CN[C@@H]5[C@H]O6)CC5))))))))C InChI=1S/C10H16N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h7-10H,3-5H2,1-2H3/t7-,8?,9+,10-/m1/s1 YIZSKLHCDNIMHK-JOUUOIQHSA-N C1CC2CC3CC1C2C3 C1CN2CC3CC2C1O3 C1CN2CC3CC2C1O3 CC(=O)N(C)C;CN(C)C;COC IMPPAT3_PHYID011955 CID_12018901 N-[(1r,3r,7s,8r)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]acetamide N-[(1R,3R,7S,8R)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]acetamide|n-acetylnorloline CID_12018901 CC(=O)N[C@H]1[C@H]2CN3[C@@H]1[C@@H](O2)CC3 CC=O)N[C@H][C@H]CN[C@@H]5[C@@H]O6)CC5 InChI=1S/C9H14N2O2/c1-5(12)10-8-7-4-11-3-2-6(13-7)9(8)11/h6-9H,2-4H2,1H3,(H,10,12)/t6-,7?,8-,9+/m0/s1 BWGXNGORZPWYGZ-BRDYZLGLSA-N C1CC2CC3CC1C2C3 C1CN2CC3CC2C1O3 C1CN2CC3CC2C1O3 CC(=O)NC;CN(C)C;COC IMPPAT3_PHYID011956 CID_145720536 n-formylloline n-formylloline CID_145720536 O=CN(C1[C@H]2CN3C1[C@@H](O2)CC3)C O=CNC[C@H]CNC5[C@@H]O6)CC5))))))))C InChI=1S/C9H14N2O2/c1-10(5-12)8-7-4-11-3-2-6(13-7)9(8)11/h5-9H,2-4H2,1H3/t6-,7?,8?,9?/m0/s1 YHLKXYXFUCTURZ-JUGFDQIVSA-N C1CC2CC3CC1C2C3 C1CN2CC3CC2C1O3 C1CN2CC3CC2C1O3 CN(C)C=O;CN(C)C;COC IMPPAT3_PHYID011957 CID_101967077 (1R,3R,7S,8R)-N-methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine loline CID_101967077 CN[C@H]1[C@H]2CN3[C@@H]1[C@H](O2)CC3 CN[C@H][C@H]CN[C@@H]5[C@H]O6)CC5 InChI=1S/C8H14N2O/c1-9-7-6-4-10-3-2-5(11-6)8(7)10/h5-9H,2-4H2,1H3/t5-,6?,7+,8-/m1/s1 OPMNROCQHKJDAQ-SNYGBICDSA-N C1CC2CC3CC1C2C3 C1CN2CC3CC2C1O3 C1CN2CC3CC2C1O3 COC;CNC;CN(C)C IMPPAT3_PHYID011958 CID_162868 Secoxyloganin secoxyloganin CID_162868 CHEBI:132712 ZINC000031157290 MolPort-001-740-876 C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6CC=O)O))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1 MQLSOVRLZHTATK-PEYNGXJCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1=COC(OC2CCCCO2)CC1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)O;CO IMPPAT3_PHYID011959 CID_11597 1-Hexene 1-hexene|hex-1-ene CID_11597 CHEMBL1548726 CHEBI:24579 ZINC000001699506 B38ZZ8C206 SCHEMBL2137 MolPort-001-787-074 CCCCC=C CCCCC=C InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 LIKMAJRDDDTEIG-UHFFFAOYSA-N C=CC IMPPAT3_PHYID011960 CHEMSPIDER_67154116 Loniceroside A Loniceroside A O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O.CCCNC=O)ncncc5))))))CCOccCl)cccc6Cl)))Cl InChI=1S/C17H24O10.C15H16Cl3N3O2/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17;1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3;3,5,8-10H,2,4,6-7H2,1H3/t8-,9+,11-,12-,13+,14-,16+,17+;/m1./s1 UBWGVHRULWRZGF-DMYJQGTGSA-N CC=O;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO;cn(C(=O)N(C)C)c;cnc;cOC;cCl IMPPAT3_PHYID011961 CID_10057143 Loniceroside B loniceroside b CID_10057143 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C58H94O25/c1-24-34(62)39(67)43(71)48(77-24)81-45-37(65)29(61)21-75-50(45)80-33-12-13-54(5)31(55(33,6)23-59)11-14-57(8)32(54)10-9-26-27-19-53(3,4)15-17-58(27,18-16-56(26,57)7)52(73)83-51-46(82-49-44(72)40(68)35(63)25(2)78-49)41(69)38(66)30(79-51)22-76-47-42(70)36(64)28(60)20-74-47/h9,24-25,27-51,59-72H,10-23H2,1-8H3/t24-,25-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1 ZAPWQTQNJAINHZ-HITXLQCSSA-N CC(CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID011962 CID_157140 Secologanin dimethyl acetal secologanin dimethyl acetal CID_157140 CHEMBL464473 ZINC000031457890 MolPort-039-052-682 COC(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC COCC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))OC InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1 HUVIXLWRQSMCLN-PXRCHJMLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1=COC(OC2CCCCO2)CC1 COC(C)OC;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID011963 CID_101939796 Vogeloside vogeloside|vogeloside +|Vogeloside CID_101939796 C=CC1C(OC=C2C1CC(OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CCCOC=CC6CCOC))OC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7?,8?,10-,11?,12-,13+,14-,16?,17+/m1/s1 RAYZRCGMIDUTKS-CMVXZMDTSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 C=CC;COC1CC2CC(O[C@@H](C)OC)OC=C2C(=O)O1;CO IMPPAT3_PHYID011964 CID_6476139 Methyl chlorogenate 3-caffeoyl-quinic-acid-methyl-ester CID_6476139 CHEMBL416955 CHEBI:145094 ZINC000006482465 E6GC3KV7JK MolPort-005-945-318 COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O COC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)/C=C/cccccc6)O))O))))))))))O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 MZNIJRAPCCELQX-AWOKGZDASA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 COC(C)=O;CO;c/C=C/C(=O)OC;cO IMPPAT3_PHYID011965 CID_129691162 (7z,10z)-Hexadecadienal (z,z)-hexadeca-7,10-dienal CID_129691162 CCCCCCCCCCC/C=C\C=C/C=O CCCCCCCCCCC/C=C\C=C/C=O InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h12-16H,2-11H2,1H3/b13-12-,15-14- UBSCLHIMTAASFS-ZJQKOVPWSA-N C/C=C\C=C/C=O IMPPAT3_PHYID011966 CID_6430322 (8Z,11Z)-Heptadecadienal (z,z)-heptadeca-8,11-dienal CID_6430322 SCHEMBL10616437 CCCCC/C=C\C/C=C\CCCCCCC=O CCCCC/C=C\C/C=C\CCCCCCC=O InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9- JEBIMSVVDVTZIY-HZJYTTRNSA-N C/C=C\C;CC=O IMPPAT3_PHYID011967 CID_6430107 (8Z,11Z,14Z)-Heptadecatrienal (z,z,z)-heptadeca-8,11,14-trienal CID_6430107 CHEBI:76151 ZINC000030730664 CC/C=C\C/C=C\C/C=C\CCCCCCC=O CC/C=C\C/C=C\C/C=C\CCCCCCC=O InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- NIPNNUONNZABRE-PDBXOOCHSA-N C/C=C\C;CC=O IMPPAT3_PHYID011968 CID_7169 Phenyl benzoate phenyl benzoate CID_7169 CHEMBL1885870 CHEBI:86919 ZINC000000388259 B8A3WVZ590 SCHEMBL31888 MolPort-000-219-449 O=C(c1ccccc1)Oc1ccccc1 O=Ccccccc6))))))Occcccc6 InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H FCJSHPDYVMKCHI-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(Oc1ccccc1)c1ccccc1 cOC(c)=O IMPPAT3_PHYID011969 CID_19800 2-Butyl-1-octanol 2-butyl-1-octanol|1-octanol, 2-butyl-|2-butyl-octanol CID_19800 CHEMBL3183262 CHEBI:84235 N442D9VO79 SCHEMBL15370 MolPort-003-933-842 CCCCCCC(CCCC)CO CCCCCCCCCCC))))CO InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 XMVBHZBLHNOQON-UHFFFAOYSA-N CO IMPPAT3_PHYID011970 CID_24879106 5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate lonijaposide c CID_24879106 CHEMBL515693 OCC[n+]1cc(/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)C(=O)[O-] OCC[n+]cc/C=C/[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))ccc6)C=O)[O-] InChI=1S/C24H29NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-9,11,14-15,17-20,23-24,26-30H,1,5-6,10H2,(H-,31,32,33,34)/b4-3+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 DXFHNEGQVDLRDO-KBCYOOEFSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CC(CCC3CCCNC3)CCO2)OC1 C1=CC(C=Cc2ccc[nH+]c2)CC(OC2CCCCO2)O1 CO;c[n+](C)c;c/C=C/C;C=CC;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;cC(=O)[O-] IMPPAT3_PHYID011971 CID_102004523 methyl (1R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate morroniside CID_102004523 MolPort-039-052-332 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)OC(C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)OCC6)O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9-,10?,11-,12-,13+,14-,16+,17+/m1/s1 YTZSBJLNMIQROD-KKXWVXHZSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(OC2OCCC3CCOCC32)OC1 C1=CC2CCOCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(O)OC IMPPAT3_PHYID011972 CID_5492110 Ochnaflavone ochnaflavone|Ochnaflavone CID_5492110 CHEMBL187504 ZINC000028462577 SCHEMBL13829452 Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O OcccO)ccc6)occc6=O)))cccccc6))Occcccc6O))))ccc=O)cco6)cccc6O)))O InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H NNPGECDACGBKDH-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(Oc3cccc(-c4cc(=O)c5ccccc5o4)c3)cc2)oc2ccccc12 cO;coc;c=O;cOc IMPPAT3_PHYID011973 CID_5280695 Corniculatusin corniculatusin CID_5280695 CHEBI:28018 COc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O COccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3 ZASFHSAGASJGRN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011974 CID_5482101 Geraldol geraldol|Geraldol CID_5482101 CHEMBL509256 ZINC000005732763 2KR35TI2XV SCHEMBL620712 MolPort-003-665-810 COc1cc(ccc1O)c1oc2cc(O)ccc2c(=O)c1O COcccccc6O))))cocccO)ccc6c=O)c%10O InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 WRFQRUBJBPLPAM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID011975 CHEMSPIDER_4478799 Quercetagetin-3-galactoside Quercetagetin-3-galactoside OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))O))))))cccccc6)O))O))))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14+,17-,18-,21+/m1/s1 YUANNBKEZDNSIV-RBQFCYDRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID011976 CID_44259923 Sexangularetin 3-glucoside sexangularetin-3-glucoside CID_44259923 OCC1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3OC)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O OCCO[C@H]Occoccc6=O))cO)ccc6OC)))O)))))))cccccc6))O))))))))CC[C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-19-11(26)6-10(25)13-15(28)21(18(33-20(13)19)8-2-4-9(24)5-3-8)34-22-17(30)16(29)14(27)12(7-23)32-22/h2-6,12,14,16-17,22-27,29-30H,7H2,1H3/t12?,14-,16?,17?,22-/m1/s1 LZSGYESPQHEVBU-LUBREZGKSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID011977 CID_5491408 Myricetin 3-galactoside myricetin 3-o-beta-d-galactopyranoside|myricetin-3-o-galactoside|myricetin-3-galactoside|Myricetin-3-O-galactoside|myricetin 3-o-beta-l-galactopyranoside CID_5491408 CHEMBL462244 CHEBI:75815 ZINC000031155545 SCHEMBL2290443 MolPort-001-740-361 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1 FOHXFLPXBUAOJM-MGMURXEASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID011978 CID_5319518 Methyl brevifolincarboxylate Methyl brevifolin carboxylate|methyl brevifolincarboxylate CID_5319518 CHEMBL567076 CHEBI:66711 COC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O COC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3 JNWDNAASYHRXMG-UHFFFAOYSA-N CC1CC2C(C)CCC2C2CCCCC12 OC1CCC2C3CCCCC3C(O)OC12 O=C1CCc2c1oc(=O)c1ccccc21 COC(C)=O;cC(=O)C;cO;c=O;coc IMPPAT3_PHYID011979 CID_21606142 Acutoside A acutoside a|acutoside A CID_21606142 CHEMBL504527 CHEBI:65370 ZINC000095540775 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1 LEQCLUFJRGKLOA-WLMDKFIXSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC(=O)O;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID011980 CID_3536509 Acutoside B acutoside b|acutoside B CID_3536509 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-49-42(71)38(67)36(65)29(20-59)77-49/h9,24,26-51,59-72H,10-23H2,1-8H3 SNUYYOZIHXZPOM-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID011981 CID_101596470 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate acutoside c CID_101596470 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)[C@H]C6)O)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3/t23-,25-,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,55-,56+,57+,58+/m0/s1 YPIXJXFNNXQYKL-ZASCJZAJSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID011982 CID_4353789 Acutoside D acutoside d CID_4353789 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)OC2OCC(C(C2O)O)O)O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))O))OCOCCCC6O))OCOCCCC6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C63H102O29/c1-25-47(88-52-46(79)48(30(68)24-82-52)89-51-43(76)36(69)28(66)22-81-51)42(75)45(78)53(84-25)90-49-37(70)29(67)23-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50(41(74)39(72)32(21-65)86-56)91-54-44(77)40(73)38(71)31(20-64)85-54/h9,25,27-56,64-79H,10-24H2,1-8H3 GGJRZIMZYBAXEM-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID011983 CID_101596471 Acutoside E acutoside e CID_101596471 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C63H102O29/c1-25-47(88-52-46(79)48(30(68)24-82-52)89-51-43(76)36(69)28(66)22-81-51)42(75)45(78)53(84-25)90-49-37(70)29(67)23-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50(41(74)39(72)32(21-65)86-56)91-54-44(77)40(73)38(71)31(20-64)85-54/h9,25,27-56,64-79H,10-24H2,1-8H3/t25-,27-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,60-,61+,62+,63-/m0/s1 GGJRZIMZYBAXEM-XZGPFUAFSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID011984 CID_101596473 [(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate acutoside f CID_101596473 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C63H102O29/c1-25-47(88-51-43(76)36(69)28(66)22-81-51)48(89-52-44(77)37(70)29(67)23-82-52)46(79)54(84-25)90-49-38(71)30(68)24-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50(42(75)40(73)32(21-65)86-56)91-53-45(78)41(74)39(72)31(20-64)85-53/h9,25,27-56,64-79H,10-24H2,1-8H3/t25-,27-,28+,29+,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,60-,61+,62+,63-/m0/s1 CGMMPQTXKGHQLK-KRDCDRIXSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)C(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID011985 CID_4555947 Acutoside G acutoside g|acutoside G CID_4555947 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)OC2OCC(C(C2O)O)O)OC2OCC(C(C2O)OC2OCC(C(C2O)O)O)O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))OCOCCCC6O))O))O)))))))OCOCCCC6O))OCOCCCC6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3 QWABEDSRNSIDQD-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID011986 CID_101601973 Acutoside H acutoside h CID_101601973 O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)(C)C O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CCCC6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))))))))C)C InChI=1S/C67H106O33/c1-25-47(94-57-44(81)48(32(72)24-90-57)95-54-40(77)36(73)28(68)20-87-54)50(97-56-42(79)38(75)30(70)22-89-56)46(83)58(92-25)99-52-39(76)31(71)23-91-60(52)100-61(86)67-17-15-62(2,3)19-27(67)26-9-10-34-64(6)13-12-35(63(4,5)33(64)11-14-66(34,8)65(26,7)16-18-67)93-59-45(82)49(43(80)51(98-59)53(84)85)96-55-41(78)37(74)29(69)21-88-55/h9,25,27-52,54-60,68-83H,10-24H2,1-8H3,(H,84,85)/t25-,27-,28+,29-,30+,31-,32+,33-,34+,35?,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,54-,55-,56-,57-,58-,59+,60-,64-,65+,66+,67-/m0/s1 AUWIBYQJUPOTCJ-NWUSQOGFSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID011987 CID_101601974 Acutoside I acutoside i CID_101601974 O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)(C)C O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CCCC6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))))))))C)C InChI=1S/C67H106O33/c1-25-47(94-57-44(81)48(32(72)24-90-57)95-54-40(77)36(73)28(68)20-87-54)50(97-56-42(79)38(75)30(70)22-89-56)46(83)58(92-25)99-52-39(76)31(71)23-91-60(52)100-61(86)67-17-15-62(2,3)19-27(67)26-9-10-34-64(6)13-12-35(63(4,5)33(64)11-14-66(34,8)65(26,7)16-18-67)93-59-45(82)49(43(80)51(98-59)53(84)85)96-55-41(78)37(74)29(69)21-88-55/h9,25,27-52,54-60,68-83H,10-24H2,1-8H3,(H,84,85)/t25-,27-,28-,29-,30+,31-,32+,33-,34+,35?,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,54-,55-,56-,57-,58-,59+,60-,64-,65+,66+,67-/m0/s1 AUWIBYQJUPOTCJ-GWAOCZHGSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID011988 CID_27683 4,5-Dimethyl-1-hexene 4,5-dimethyl-1-hexene CID_27683 CHEBI:87517 SCHEMBL4821004 C=CCC(C(C)C)C C=CCCCC)C))C InChI=1S/C8H16/c1-5-6-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3 UFWIBUBEFUNVNI-UHFFFAOYSA-N C=CC IMPPAT3_PHYID011989 CID_5371124 2,4,6-Octatriene, 3,4-dimethyl- 2,4,6-octatriene 3,4-dimethyl|3,4-dimethyl-2,4,6-octatriene CID_5371124 C/C=C/C=C(/C(=C/C)/C)\C C/C=C/C=C/C=C/C))/C))\C InChI=1S/C10H16/c1-5-7-8-10(4)9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+ WGAUMWNVHAMGJF-AGPUZOHGSA-N C/C=C/C=C(C)/C(C)=C/C IMPPAT3_PHYID011990 CID_5312885 (2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid (2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid|la-1 CID_5312885 CC(=O)/C=C/C=C=C/C=C/C(=O)O CC=O)/C=C/C=C=C/C=C/C=O)O InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/b7-5+,8-6+ WLUIOVBNENBQAH-KQQUZDAGSA-N CC(=O)/C=C/C=C=C/C=C/C(=O)O IMPPAT3_PHYID011991 CID_129637545 24-Ethylcholesta-7,25-dienol 24-ethylcholesta-7,25-dienol CID_129637545 CCC(C(=CO)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C CCCC=CO))C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H48O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h13,19-20,22-23,25-27,30H,6-12,14-18H2,1-5H3/t20-,22?,23?,25-,26+,27+,28+,29-/m1/s1 YSTJLLJNLCMULO-QJPZQYOGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC(C)=CO;CC=C(C)C IMPPAT3_PHYID011992 CID_129637539 24-Ethylcholesta-7,22,25-trienol 24-ethylcholesta-7,22,25-trienol CID_129637539 CCC(C(=CO)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C CCCC=CO))C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H46O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h10-11,13,19-20,22-23,25-27,30H,6-9,12,14-18H2,1-5H3/t20-,22?,23?,25-,26+,27+,28+,29-/m1/s1 FFKCOJDDCCXUGK-QJPZQYOGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC(C)=CO;CC=CC;CC=C(C)C IMPPAT3_PHYID011993 CID_122130479 (3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol Ginsenoside Re|ginsenoside re CID_122130479 OC[C@H]1OC(O[C@H]2C[C@]3(C)[C@@H]([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2C3(C)CCC2[C@@](OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O OC[C@H]OCO[C@H]C[C@]C)[C@@H][C@@]C6CC)C)[C@@H]O)CC6)))))C))C[C@H]CC6C)CCC5[C@@]OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))OCO[C@H]C)[C@H][C@@H][C@@H]6O))O))O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23?,24-,25+,26-,27-,28-,29+,30?,31-,32-,33-,34+,35+,36+,37+,38-,39-,40?,41?,42?,43?,45-,46?,47-,48+/m1/s1 PWAOOJDMFUQOKB-BVDLWJFNSA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4CC4CCCCC4)CC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1 CO;COC(C)OC;CC=C(C)C IMPPAT3_PHYID011994 CID_53463576 Lucyin A lucyin a|Lucyin A|21-β-hydroxy-gypsogenin(lucyin a) CID_53463576 O=CC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1)O)(C)C)C(=O)O)C)C O=CCC)CO)CCCC6CCCC6CC=CC6C)CCCC6CCCC6)O))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) MFGKQCGZFKURGT-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC(=O)O;CO;CC=C(C)C IMPPAT3_PHYID011995 CID_188587 Lucyoside I lucyoside i CID_188587 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)C[C@]CC6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)/t20-,21-,22-,23?,24-,25-,26+,27-,28+,29+,32+,33?,34-,35-,36+/m1/s1 ZOUJKJNUAOXJGL-ZHYZEVDTSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID011996 CID_5281115 alpha-Eleostearic acid alpha-eleostearic acid|eleostearic acid, alpha|α-elaeostearic acid|α-elecsteric acid|α-eleostearic acid CID_5281115 CHEBI:10275 ZINC000016343340 934U1Q8QHG SCHEMBL38279 CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O CCCC/C=C/C=C/C=C\CCCCCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9- CUXYLFPMQMFGPL-WPOADVJFSA-N C/C=C\C=C\C=C\C;CC(=O)O IMPPAT3_PHYID011997 CID_13518118 Lucyoside B lucyoside b CID_13518118 ZINC000255287818 MolPort-046-790-386 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@H]([C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 ZUILGDNVKPMVIA-QDZACNFGSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID011998 CID_13518126 Lucyoside E lucyoside e|Lucyoside E CID_13518126 ZINC000095785636 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(19-44)54-35)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1 YEBCEGBBUMGPQI-OLTREEDVSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID011999 CID_13518128 Lucyoside F lucyoside f|Lucyoside F CID_13518128 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)C=O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(19-44)54-35)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-34-32(50)30(48)28(46)23(18-43)53-34/h7,20,22-35,43-44,46-51H,8-19H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1 BGCXWPHYKUIFGP-OLTREEDVSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID012000 CID_13518132 Lucyoside H lucyoside h|Lucyoside H CID_13518132 CHEMBL3343919 ZINC000255226681 SCHEMBL3012957 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(51)55-35-33(50)31(48)29(46)24(20-44)53-35)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-50H,9-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1 LKYABSOYLMWGQR-WLMDKFIXSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID012001 CID_131751191 Lucyoside J lucyoside j|lucyoside j CID_131751191 OCC1OC(OC2CCC3(C(C2(C)C=O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2)O)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)O)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6O))O))O InChI=1S/C42H66O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3 PMVQXJMFSBPEIC-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=O;CC=C(C)C;COC(OC(C)=O)C IMPPAT3_PHYID012002 CID_14020482 Lucyoside K lucyoside k|lucyoside k CID_14020482 OCC1OC(OC2CCC3(C(C2(C)C=O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6O))O))O InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43) CJJIRCAOHRWQEM-UHFFFAOYSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CC(=O)O;COC(OC)C;CC=O;CC=C(C)C IMPPAT3_PHYID012003 CID_131751156 Lucyoside L lucyoside l|lucyoside l CID_131751156 OCC1OC(OC2CCC3(C(C2(C)C=O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C48H76O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,21,23-41,49-51,53-60H,8-20H2,1-6H3 LWMKKJBQNOLSBE-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=O;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID012004 CID_131751578 Lucyoside M lucyoside m|lucyoside m CID_131751578 CHEBI:176325 OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)C=O)OC4OC(COC(=O)C)C(C(C4O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)))OCOCCOC=O)C))))CCC6O))O))O)))))))))))))))))C6CCCC%10))C)C)))))C)))))))CCC6O))O))O InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3 FNSXRAISABPGKU-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC(C)=O)C;CC=C(C)C;CC=O;COC(C)OC;COC(C)=O IMPPAT3_PHYID012005 CID_5281315 Cucurbitacin A cucurbitacin a|Cucurbitacin A CID_5281315 CHEMBL455518 CHEBI:3940 ZINC000004097796 83859MTO77 SCHEMBL10307352 MolPort-039-141-863 OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C OC[C@@]C=O)C[C@][C@@][C@@H]6CC=C[C@H]%10C[C@H]O)C=O)C6C)C))))))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 IHTCCHVMPGDDSL-IVNGUWCNSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 CO;COC(C)=O;CC(=O)C;CC=C(C)C;C/C=C/C(C)=O IMPPAT3_PHYID012006 CID_101596930 2-Epicucurbitacin B 2-epicucurbitacin b CID_101596930 CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@@H]O)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,29+,30-,31+,32+/m1/s1 IXQKXEUSCPEQRD-PBMNGLKCSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;C/C=C/C(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID012007 CID_16129719 Punicalagin Punicalagin|punicalagin CID_16129719 CHEMBL1984101 Molport-020-005-787 O=CC1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c5c(c(-c5c(C(=O)OCC1O)cc(O)c(c5O)O)c(O)c3O)c(=O)o4)O)O)cc(c(c2O)O)O)O)O O=CCOC=O)cccO)ccc6-ccC=O)OC%14COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occ6cc-ccC=O)OCC%27O)))))ccO)cc6O))O))))))cO)c6O))))c=O)o%10))))))))))))))O))O)))))))))))cccc6O))O))O))))))O))O InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2 SKNLUADAGHCXKF-UHFFFAOYSA-N CC1CCC(C2CCCC(C)C3CCCCC3C3CCC4CC(C)C5C(CCC6CC(C)C3C4C65)C3CCCCC3C(C)C2)CC(C)C2CCCCC2C2CCCCC12 OC1OCC(C2CCOC(O)C3CCCCC3C3CCC4OC(O)C5C(CCC6OC(O)C3C4C65)C3CCCCC3C(O)O2)OC(O)C2CCCCC2C2CCCCC12 O=C1OCC(C2CCOC(=O)c3ccccc3-c3ccc4oc(=O)c5c(ccc6oc(=O)c3c4c65)-c3ccccc3C(=O)O2)OC(=O)c2ccccc2-c2ccccc21 CC=O;cC(=O)OC;cO;c=O;coc;CO IMPPAT3_PHYID012008 CID_3080564 (1R,2R,9R,10S)-10-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one angustifoline CID_3080564 C=CC[C@@H]1NC[C@H]2C[C@@H]1CN1[C@@H]2CCCC1=O C=CC[C@@H]NC[C@H]C[C@@H]6CN[C@@H]6CCCC6=O InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11-,12+,13-/m1/s1 VTIPIBIDDZPDAV-FVCCEPFGSA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=C1CCCC2C3CNCC(C3)CN12 C=CC;CNC;CC(=O)N(C)C IMPPAT3_PHYID012009 CID_5281797 Luteone luteone|Luteone CID_5281797 CHEMBL549617 CHEBI:27917 ZINC000005854353 FU3E0232IF SCHEMBL1667408 MolPort-001-740-894 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6O)))O))))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 MMPVAPMCVABQPS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID012010 CID_10001388 Lupalbigenin lupalbigenin CID_10001388 CHEMBL463936 ZINC000014780926 0RZW2IS86C SCHEMBL5614134 MolPort-035-705-991 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))C InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3 HTAZIHDXIUPDQP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID012011 CID_15664151 5,7,2',4'-Tetrahydroxy-6,3'-diprenylisoflavone angustone a|2'-hydroxylupalbigenin CID_15664151 CHEMBL3808919 ZINC000013546400 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 KKFAKKIIFUFASS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID012012 CID_53356679 (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Galactan, beta-|Galactan, beta-D-|beta-galactan CID_53356679 CHEBI:145594 ZINC000087528084 OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@H]O[C@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@H]6O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1 FYGDTMLNYKFZSV-SKJAFLLWSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 CO;CO[C@H](C)OC;CO[C@@H](O)C IMPPAT3_PHYID012013 CID_10383349 Sophoraisoflavone A allolicoisoflavone b|sophoraisoflavone a CID_10383349 CHEMBL4069449 ZINC000014711695 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c2c1OC(C)(C)C=C2)O OcccO)ccc6)occc6=O))cccccc6OCC)C)C=C6))))))O InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3 RIDRQWKYWXHAOD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC2CCCCC21 OC1C2CCCCC2OCC1C1CCCC2CCCOC21 O=c1c(-c2cccc3c2OCC=C3)coc2ccccc12 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID012014 CID_5481235 Angustone B angustone b CID_5481235 CHEMBL4064421 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)C=CC(O2)(C)C)C CC=CCccO)cccc6O))c=O)cco6))cccccc6O))C=CCO6)C)C))))))))))))))))))C InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 QQUXNFZAFOMGTQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID012015 CID_14237658 Angustone C angustone c CID_14237658 ZINC000034255913 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))))C InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3 BUYJDESZDWGXRM-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID012016 CID_15907834 Isochandalone isochandalone|Isochandalone CID_15907834 CHEMBL460441 ZINC000014558326 MolPort-039-338-260 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C CC=CCccO)cccc6O))c=O)cco6))cccccc6)C=CCO6)C)C))))))))))))))))))C InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3 CUDNUXBRPAPDBJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID012017 CID_14237660 Isoderrone isoderrone|Isoderrone CID_14237660 CHEMBL4083295 CHEBI:69748 ZINC000014559467 MolPort-039-338-543 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C OcccO)ccc6)occc6=O))cccccc6)C=CCO6)C)C InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3 WTNXJYOYGPGIJK-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID012018 CID_44260100 Lupinalbin F lupinalbin f|Lupinalbin F|lupinalbin f CID_44260100 ZINC000059778197 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)oc2c1ccc(c2CC=C(C)C)O)C CC=CCccO)cccc6O))c=O)cco6)occ5cccc6CC=CC)C)))))O)))))))))))))))))C InChI=1S/C25H24O6/c1-12(2)5-7-14-18(27)11-19-21(22(14)28)23(29)20-16-9-10-17(26)15(8-6-13(3)4)24(16)31-25(20)30-19/h5-6,9-11,26-28H,7-8H2,1-4H3 WNJJWUYKQKUQED-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID012019 CID_14237661 Lupinisoflavone G lupinisoflavone g|Lupinisoflavone G CID_14237661 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)C CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3 STWKZOLIYPDQRJ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 CC=C(C)C;cO;coc;c=O;cOC;CO IMPPAT3_PHYID012020 CID_14237662 Lupinisoflavone H lupinisoflavone h|Lupinisoflavone H CID_14237662 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)8-7-13(22(14)27)16-11-31-19-10-18-15(23(28)21(19)24(16)29)9-20(32-18)25(3,4)30/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3 BBJBSCHGUMCQQR-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 CC=C(C)C;cO;coc;c=O;cOC;CO IMPPAT3_PHYID012021 CID_14237663 Lupinisoflavone I lupinisoflavone i|Lupinisoflavone I CID_14237663 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)CC(O2)C(O)(C)C)C CC=CCccO)cccc6O))c=O)cco6))cccccc6O))CCO5)CO)C)C))))))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)10-19-21(23(14)28)24(29)16(11-31-19)13-7-8-18-15(22(13)27)9-20(32-18)25(3,4)30/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3 SJURKDVGGXRZLU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cOC;CO IMPPAT3_PHYID012022 CID_14237664 Lupinisoflavone J lupinisoflavone j|Lupinisoflavone J CID_14237664 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C2)C(O)(C)C)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6OCC5)CO)C)C))))))O))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)28)23(29)16(11-31-19)13-7-8-17(26)15-9-20(25(3,4)30)32-24(13)15/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3 AVOHHZOBQWRXGN-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC2CCCC21 OC1C2CCCCC2OCC1C1CCCC2CCOC21 O=c1c(-c2cccc3c2OCC3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cOC;CO IMPPAT3_PHYID012023 CID_14728996 Lupinisoflavone K lupinisoflavone k|Lupinisoflavone K CID_14728996 Oc1c2C=CC(Oc2ccc1c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)(C)C OccC=CCOc6ccc%10ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))C)C InChI=1S/C25H24O7/c1-24(2)8-7-13-16(32-24)6-5-12(21(13)26)15-11-30-18-10-17-14(22(27)20(18)23(15)28)9-19(31-17)25(3,4)29/h5-8,10-11,19,26-27,29H,9H2,1-4H3 SSGWBHWZUDKMNN-UHFFFAOYSA-N CC1C(C2CCC3CCCCC3C2)CCC2CC3CCCC3CC21 OC1C(C2CCC3OCCCC3C2)COC2CC3OCCC3CC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2cc3c(cc12)CCO3 cO;cC=CC;cOC;coc;c=O;CO IMPPAT3_PHYID012024 CID_14728997 Lupinisoflavone L lupinisoflavone l|Lupinisoflavone L CID_14728997 Oc1c2CC(Oc2ccc1c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C(O)(C)C OccCCOc5ccc9ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))CO)C)C InChI=1S/C25H24O7/c1-24(2)8-7-13-17(32-24)10-18-20(22(13)27)23(28)15(11-30-18)12-5-6-16-14(21(12)26)9-19(31-16)25(3,4)29/h5-8,10-11,19,26-27,29H,9H2,1-4H3 KEWUZAKGUIPPDR-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 OC1C(C2CCC3OCCC3C2)COC2CC3OCCCC3CC21 O=c1c(-c2ccc3c(c2)CCO3)coc2cc3c(cc12)C=CCO3 cO;cOC;coc;c=O;cC=CC;CO IMPPAT3_PHYID012025 CID_14728998 Lupinisoflavone M lupinisoflavone m|Lupinisoflavone M CID_14728998 Oc1cc2occ(c(=O)c2c(c1CC(C(O)(C)C)O)O)c1ccc2c(c1)CC(O2)C(O)(C)C Occcoccc=O)c6cc%10CCCO)C)C))O))))O))))cccccc6)CCO5)CO)C)C InChI=1S/C25H28O8/c1-24(2,30)19(27)9-14-16(26)10-18-21(22(14)28)23(29)15(11-32-18)12-5-6-17-13(7-12)8-20(33-17)25(3,4)31/h5-7,10-11,19-20,26-28,30-31H,8-9H2,1-4H3 IXEGNYHOJYAEHW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 cO;coc;c=O;CO;cOC IMPPAT3_PHYID012026 CID_14237668 Lupinisol A lupinisol a|Lupinisol A CID_14237668 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC(C(=C)C)O)C CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)O))CCC=C)C))O)))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-6-16-9-15(7-8-19(16)26)18-12-31-22-11-21(28)17(10-20(27)14(3)4)24(29)23(22)25(18)30/h5,7-9,11-12,20,26-29H,3,6,10H2,1-2,4H3 ALEUBOFIDHNMTA-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID012027 CID_14237669 Lupinisol B lupinisol b|Lupinisol B CID_14237669 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC(C(=C)C)O)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))CCC=C)C))O)))))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3 OFSUVJPCIYIGKX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID012028 CID_14237670 Lupinisol C lupinisol c|Lupinisol C CID_14237670 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1O)CC(C(=C)C)O)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6O))CCC=C)C))O))))O))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-15-20(28)10-21-22(24(15)30)25(31)17(11-32-21)14-7-8-18(26)16(23(14)29)9-19(27)13(3)4/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3 YGIMNZIIYOGVNP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;c=O;coc;C=C(C)C;CO IMPPAT3_PHYID012029 CID_14237665 Lupinisolone A lupinisolone a|Lupinisolone A CID_14237665 CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C(C1)O)(C)C)C CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)OCCC6)O))C)C))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(28)22(20)24(17)29)10-21(27)25(3,4)31-19/h5,7-9,11-12,21,26-28H,6,10H2,1-4H3 CDLIAMHAUSAXIS-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCCO3 CC=C(C)C;cO;coc;c=O;cOC;CO IMPPAT3_PHYID012030 CID_14237666 Lupinisolone B lupinisolone b|Lupinisolone B CID_14237666 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)CC(C(O2)(C)C)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6O))CCCO6)C)C))O)))))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)10-19-21(23(14)29)24(30)16(11-31-19)13-7-8-18-15(22(13)28)9-20(27)25(3,4)32-18/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3 KOEOXESSOFRMKA-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCCO3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cOC;CO IMPPAT3_PHYID012031 CID_14237667 Lupinisolone C lupinisolone c|Lupinisolone C CID_14237667 CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)C(C2)O)O)C CC=CCccO)cccc6O))c=O)cco6))cccccc6OCC)C)CC6)O))))))O))))))))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)29)23(30)16(11-31-19)13-7-8-17(26)15-9-20(28)25(3,4)32-24(13)15/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3 MSUIWRTZOBLKNX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC2CCCCC21 OC1C2CCCCC2OCC1C1CCCC2CCCOC21 O=c1c(-c2cccc3c2OCCC3)coc2ccccc12 CC=C(C)C;cO;c=O;coc;cOC;CO IMPPAT3_PHYID012032 CID_101608758 Lupinol A lupinol a|Lupinol A CID_101608758 CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@]1([C@H](O2)Oc2c1ccc(c2CC=C(C)C)O)O)C CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6CC=CC)C)))))O))))))))O))))))))))C InChI=1S/C25H26O7/c1-12(2)5-7-14-18(27)11-19-20(21(14)28)23(29)25(30)16-9-10-17(26)15(8-6-13(3)4)22(16)32-24(25)31-19/h5-6,9-11,24,26-28,30H,7-8H2,1-4H3/t24-,25+/m1/s1 PZMHPFDAYXPEDT-RPBOFIJWSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=C1c2ccccc2OC2Oc3ccccc3C12 CC=C(C)C;cO;cC(=O)C;cO[C@@H](C)Oc;CO IMPPAT3_PHYID012033 CID_101609099 Lupinol B lupinol b|Lupinol B CID_101609099 CO[C@]12[C@H](Oc3c(C1=O)c(O)c(c(c3)O)CC=C(C)C)Oc1c2ccc(c1)O CO[C@][C@H]OccC6=O))cO)ccc6)O))CC=CC)C)))))))))Occ5cccc6)O InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)21(26-3)13-7-5-11(22)8-15(13)27-20(21)28-16/h4-5,7-9,20,22-24H,6H2,1-3H3/t20-,21-/m0/s1 QCGOUNPNJCPCKS-SFTDATJTSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=C1c2ccccc2OC2Oc3ccccc3C12 COC;cO[C@@H](C)Oc;cC(=O)C;cO;CC=C(C)C IMPPAT3_PHYID012034 CID_24094131 Lupinol C lupinol c|Lupinol C CID_24094131 MolPort-046-153-717 CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@]1([C@H](O2)Oc2c1ccc(c2)O)O)C CC=CCccO)cccc6O))C=O)[C@@][C@H]O6)Occ5cccc6)O))))))))O))))))))))C InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3/t19-,20-/m0/s1 BGGHUJKZYHZOPN-PMACEKPBSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=C1c2ccccc2OC2Oc3ccccc3C12 CC=C(C)C;cO;cC(=O)C;cO[C@@H](C)Oc;CO IMPPAT3_PHYID012035 CID_442936 (1R,2R,9R,12R)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one albine CID_442936 C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2 C=CC[C@H]NC[C@H]C[C@H]6[C@H]CC=O)C=CN6C%10 InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 QJVOZXGJOGJKPT-FMKGYKFTSA-N CC1CCC2CC3CCCC(C3)C2C1 OC1CCN2CC3CNCC(C3)C2C1 O=C1C=CN2CC3CNCC(C3)C2C1 C=CC;CNC;CN1C=CC(=O)CC1 IMPPAT3_PHYID012036 CID_85280874 13-Hydroxymultiflorine 13-hydroxymultiflorone CID_85280874 OC1CCN2C(C1)C1CC(C2)C2N(C1)CCC(=O)C2 OCCCNCC6)CCCC6)CNC6)CCC=O)C6 InChI=1S/C15H24N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h10-12,14-15,18H,1-9H2 XSWCLXUQXOJCGT-UHFFFAOYSA-N CC1CCC2CC3CC(CC4CCCCC43)C2C1 OC1CCN2CC3CC(CN4CCCCC34)C2C1 O=C1CCN2CC3CC(CN4CCCCC34)C2C1 CO;CN(C)C;CC(=O)C IMPPAT3_PHYID012037 CID_632835 Lupinisoflavone B (r)-lupinisoflavone b|lupinisoflavone b|lupinisoflavone b CID_632835 Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C Occcccc6)O))ccoccc6=O))cO)ccc6)OCC5)CO)C)C InChI=1S/C20H18O7/c1-20(2,25)16-6-11-14(27-16)7-15-17(18(11)23)19(24)12(8-26-15)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-23,25H,6H2,1-2H3 MPYLJLHMKWTFTC-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 cO;coc;c=O;cOC;CO IMPPAT3_PHYID012038 CID_14237659 5,7,2',4'-Tetrahydroxy-8,3'-diprenylisoflavone 2-hydroxyisolupalbigenin|2'-hydroxyisolupalbigenin CID_14237659 CHEMBL3810262 ZINC000014727593 CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)C CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6CC=CC)C)))))O))))))))))))))))C InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 VHWHNZUORPFYQI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID012039 CID_101049552 Licoisoflavone A 7-O-glucoside 7-o-beta-d-glucopyranoside-licoisoflavone a CID_101049552 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2O)CC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6O))CC=CC)C)))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28O11/c1-11(2)3-4-13-15(28)6-5-14(22(13)31)18-9-17(30)21-16(29)7-12(8-19(21)36-18)35-26-25(34)24(33)23(32)20(10-27)37-26/h3,5-9,20,23-29,31-34H,4,10H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1 RBHVNJRQJYAUPH-DDLBMNSQSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID012040 CID_101049551 Luteone 7-O-glucoside 7-o-beta-d-glucopyranoside-luteone CID_101049551 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2CC=C(C)C)O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10CC=CC)C)))))O)))))cccccc6O)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28O11/c1-11(2)3-5-14-18(36-26-25(34)24(33)23(32)20(10-27)37-26)9-19-21(22(14)31)16(30)8-17(35-19)13-6-4-12(28)7-15(13)29/h3-4,6-9,20,23-29,31-34H,5,10H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1 YCBKGCTYVKWOSL-DDLBMNSQSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;CC=C(C)C;cO IMPPAT3_PHYID012041 CID_5324349 Lupinalbin A lupinalbin a|lupinalbin a CID_5324349 CHEMBL312186 SCHEMBL7053457 Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc(cc2O)O Occcccc6)occ5c=O)cco6)cccc6O)))O InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H BBBAWACESCACAP-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID012042 CID_14309761 Lupinalbin B lupinalbin b|lupinalbin b CID_14309761 ZINC000059778194 CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)oc2c1ccc(c2)O)C CC=CCccO)cccc6O))c=O)cco6)occ5cccc6)O)))))))))))))))))C InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3 NOYRXEKDLRHOOL-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID012043 CID_14309762 Lupinalbin C lupinalbin c|lupinalbin c CID_14309762 Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc1c(c2O)CC(O1)C(O)(C)C Occcccc6)occ5c=O)cco6)cccc6O))CCO5)CO)C)C InChI=1S/C20H16O7/c1-20(2,24)14-6-10-12(25-14)7-13-16(17(10)22)18(23)15-9-4-3-8(21)5-11(9)26-19(15)27-13/h3-5,7,14,21-22,24H,6H2,1-2H3 OUXVZUSNVCVRFP-UHFFFAOYSA-N CC1C2CC3CCCC3CC2CC2CC3CCCCC3C21 OC1C2CC3CCOC3CC2OC2OC3CCCCC3C21 O=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC3 cO;coc;c=O;cOC;CO IMPPAT3_PHYID012044 CID_44260099 Lupinalbin D lupinalbin d|lupinalbin d CID_44260099 ZINC000059778187 CC(=CCc1c(O)ccc2c1oc1c2c(=O)c2c(o1)cc(cc2O)O)C CC=CCccO)cccc6occ5c=O)cco6)cccc6O)))O)))))))))))))))))C InChI=1S/C20H16O6/c1-9(2)3-4-11-13(22)6-5-12-16-18(24)17-14(23)7-10(21)8-15(17)25-20(16)26-19(11)12/h3,5-8,21-23H,4H2,1-2H3 LYRCFNWWKHICBC-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID012045 CID_44260097 Lupinalbin E lupinalbin e|lupinalbin e CID_44260097 Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(o1)c1CC(Oc1cc2)C(O)(C)C OcccO)ccc6)occc6=O))cco5)cCCOc5cc9))))CO)C)C InChI=1S/C20H16O7/c1-20(2,24)14-7-10-12(25-14)4-3-9-15-17(23)16-11(22)5-8(21)6-13(16)26-19(15)27-18(9)10/h3-6,14,21-22,24H,7H2,1-2H3 YZFMCGFSQWFYCY-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3C4CCCC4CCC3C21 OC1C2CCCCC2OC2OC3C4CCOC4CCC3C21 O=c1c2ccccc2oc2oc3c4c(ccc3c12)OCC4 cO;coc;c=O;cOC;CO IMPPAT3_PHYID012046 CID_5319901 Lupinisoflavone A lupinisoflavone a|lupinisoflavone a CID_5319901 CHEMBL332078 CHEBI:175503 CC(=C)C1Oc2c(C1)c(O)c1c(c2)occ(c1=O)c1ccc(cc1O)O CC=C)COccC5)cO)ccc6)occc6=O))cccccc6O)))O InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3 DOGAHANJPKBCGB-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 C=C(C)C;cOC;cO;coc;c=O IMPPAT3_PHYID012047 CID_44257284 Lupinisoflavone C lupinisoflavone c|lupinisoflavone c CID_44257284 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)CC(O2)C(O)(C)C OcccO)ccc6)occc6=O))cccccc6)CCO5)CO)C)C InChI=1S/C20H18O6/c1-20(2,24)17-6-11-5-10(3-4-15(11)26-17)13-9-25-16-8-12(21)7-14(22)18(16)19(13)23/h3-5,7-9,17,21-22,24H,6H2,1-2H3 ASFWAKDAUOGISP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 cO;coc;c=O;cOC;CO IMPPAT3_PHYID012048 CID_14728999 Lupinisoflavone N lupinisoflavone n CID_14728999 Oc1cc2occ(c(=O)c2c(c1CC(C(O)(C)C)O)O)c1ccc2c(c1O)CC(O2)C(O)(C)C Occcoccc=O)c6cc%10CCCO)C)C))O))))O))))cccccc6O))CCO5)CO)C)C InChI=1S/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3 VWJDUNSQXRTRSD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 cO;coc;c=O;CO;cOC IMPPAT3_PHYID012049 CID_101602348 Lupisoflavone lupisoflavone CID_101602348 ZINC000014763009 0OUB11IT5B COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C COcccccc6O))))ccoccc6=O))cO)ccc6)O))CC=CC)C InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-18-19(20(13)24)21(25)14(10-27-18)12-5-7-15(22)17(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3 XDDUYHWIRGRNAR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID012050 CID_6918763 Multiflorine multiflorine|Multiflorine CID_6918763 CHEMBL517095 ZINC000014610699 70G8C30AVF SCHEMBL4364625 O=C1C=CN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2 O=CC=CN[C@H]C6)[C@H]C[C@@H]C6)[C@H]NC6)CCCC6 InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1 HQSKZPOVBDNEGN-NZBPQXDJSA-N CC1CCC2CC3CC(CC4CCCCC43)C2C1 OC1CCN2CC3CC(CN4CCCCC34)C2C1 O=C1C=CN2CC3CC(CN4CCCCC34)C2C1 CN1C=CC(=O)CC1;CN(C)C IMPPAT3_PHYID012051 CID_14550385 Parvisoflavone B parvisoflavone b CID_14550385 CHEMBL469632 ZINC000014637754 MolPort-019-937-414 Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C Occcccc6)O))ccoccc6=O))cO)ccc6)OCC=C6))C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)8-16-17(18(12)23)19(24)13(9-25-16)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 YKYNYMQDXOWMDT-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID012052 CID_15939900 13-alpha-Hydroxymultiflorine 13α-hydroxy multiflorine CID_15939900 ZINC000034773583 O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C=CC(=O)C2 O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=CC=O)C6 InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/t10-,11-,13-,14+,15-/m0/s1 WADQXAAHRPKPQW-RCZQDCHWSA-N CC1CCC2CC3CC(CC4CCCCC43)C2C1 OC1CCN2CC3CC(CN4CCCCC34)C2C1 O=C1C=CN2CC3CC(CN4CCCCC34)C2C1 CO;CN(C)C;CN1C=CC(=O)CC1 IMPPAT3_PHYID012053 CID_15939852 (+)-11-Isolupanine isolupanine|α-isolupanine CID_15939852 ZINC000034773531 HC999LFL05 O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@@H]6CCCC6 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 JYIJIIVLEOETIQ-IGQOVBAYSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID012054 CID_91749257 13-Isobutyryloxylupanine 13-isobutyryloxylupanine CID_91749257 O=C(C(C)C)OC1CCN2[C@H](C1)[C@H]1C[C@H](C2)C2N(C1)C(=O)CCC2 O=CCC)C))OCCCN[C@H]C6)[C@H]C[C@H]C6)CNC6)C=O)CCC6 InChI=1S/C19H30N2O3/c1-12(2)19(23)24-15-6-7-20-10-13-8-14(17(20)9-15)11-21-16(13)4-3-5-18(21)22/h12-17H,3-11H2,1-2H3/t13-,14+,15?,16?,17-/m1/s1 FOPGUSZPKIVDDA-RNONSGAXSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 COC(C)=O;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID012055 CID_91749258 13-Isovaleroyloxylupanine 13-isovaleroyloxylupanine CID_91749258 CC(CC(=O)OC1CCN2[C@H](C1)[C@H]1C[C@H](C2)C2N(C1)C(=O)CCC2)C CCCC=O)OCCCN[C@H]C6)[C@H]C[C@H]C6)CNC6)C=O)CCC6)))))))))))))))))C InChI=1S/C20H32N2O3/c1-13(2)8-20(24)25-16-6-7-21-11-14-9-15(18(21)10-16)12-22-17(14)4-3-5-19(22)23/h13-18H,3-12H2,1-2H3/t14-,15+,16?,17?,18-/m1/s1 VFLZLHQEIKPJCQ-YFVGIKETSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 COC(C)=O;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID012056 CID_6427211 13-Angeloyloxylupanine 13-angeloyloxylupanine CID_6427211 C/C=C(\C(=O)OC1N2CCCC[C@H]2C2CC1[C@H]1CCCC(=O)N1C2)/C C/C=C\C=O)OCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10)))))))))))))))))))/C InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-19-15-11-14(16-7-4-5-10-21(16)19)12-22-17(15)8-6-9-18(22)23/h3,14-17,19H,4-12H2,1-2H3/b13-3-/t14?,15?,16-,17+,19?/m0/s1 ZCUSRGNNIWPAKJ-QTEIMWBUSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 C/C=C(/C)C(=O)OC(C)N(C)C;CC(=O)N(C)C IMPPAT3_PHYID012057 CID_6427214 13-Tigloyloxylupanine 13-tigloyloxylupanine CID_6427214 C/C=C(/C(=O)OC1N2CCCC[C@H]2C2CC1[C@H]1CCCC(=O)N1C2)\C C/C=C/C=O)OCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10)))))))))))))))))))\C InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-19-15-11-14(16-7-4-5-10-21(16)19)12-22-17(15)8-6-9-18(22)23/h3,14-17,19H,4-12H2,1-2H3/b13-3+/t14?,15?,16-,17+,19?/m0/s1 ZCUSRGNNIWPAKJ-JTIRAAQGSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 C/C=C(\C)C(=O)OC(C)N(C)C;CC(=O)N(C)C IMPPAT3_PHYID012058 CID_5746354 2,3-Dehydrokievitone 2,3-dehydrokiebitone|2,3-dehydrokievitone CID_5746354 CHEMBL4086888 CHEBI:175549 ZINC000014762971 M463PIR1IG MolPort-019-937-098 CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O)C CC=CCccO)cccc6occc6=O))cccccc6O)))O))))))))))O)))))))C InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 RWDSADRZXTYPMY-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID012059 CID_129636354 Hydroxygenistein hydroxygenistein|2'-hydroxygenistin|hydroxygenisten CID_129636354 OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(=O)c(c3O)c2ccc(cc2)O)C(C([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6)oc=O)cc6O))cccccc6))O))))))))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-16(25)18(27)19(28)21(32-13)30-10-5-11(24)15-12(6-10)31-20(29)14(17(15)26)8-1-3-9(23)4-2-8/h1-6,13,16,18-19,21-28H,7H2/t13?,16-,18?,19?,21-/m1/s1 RLWUVXWTTCLDMO-ACTPKOLHSA-N CC1CC2CC(CC3CCCCC3)CCC2CC1C1CCCCC1 OC1OC2CC(OC3CCCCO3)CCC2CC1C1CCCCC1 O=c1oc2cc(OC3CCCCO3)ccc2cc1-c1ccccc1 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID012060 CID_5378771 Lupinisoflavone D lupinisoflavone d|lupinisoflavone d CID_5378771 CHEMBL263445 Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)CC(O2)C(O)(C)C OcccO)ccc6)occc6=O))cccccc6O))CCO5)CO)C)C InChI=1S/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3 FEZXFNWSKGIOKM-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 cO;coc;c=O;cOC;CO IMPPAT3_PHYID012061 CID_5461055 (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid (s)-(e)-lupinic acid CID_5461055 CHEBI:30886 ZINC000013508622 OC/C(=C/CNc1ncnc2c1ncn2C[C@H](C(=O)O)N)/C OC/C=C/CNcncncc6ncn5C[C@H]C=O)O))N)))))))))))))))/C InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1 LJJHXRRUVASJDX-YPNJUMGQSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2nc[nH]c2n1 CO;C/C=C(/C)C;cNC;cnc;cn(C)c;CC(=O)O;CN IMPPAT3_PHYID012062 CID_15511175 Tetrahydrorhombifoline tetrahydrorhombifoline CID_15511175 CHEMBL460224 C=CCCN1C[C@H]2C[C@@H](C1)[C@@H]1N(C2)C(=O)CCC1 C=CCCNC[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 InChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14-/m1/s1 OKTIETCHYDTVGN-HZSPNIEDSA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=C1CCCC2C3CNCC(C3)CN12 C=CC;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID012063 CID_6427219 trans-13-Cinnamoyloxylupanine trans-13-cinnamoyloxylupanine CID_6427219 O=C(OC1N2CCCC[C@H]2C2CC1[C@H]1CCCC(=O)N1C2)/C=C/c1ccccc1 O=COCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10))))))))))))))))))/C=C/cccccc6 InChI=1S/C24H30N2O3/c27-22-11-6-10-21-19-15-18(16-26(21)22)20-9-4-5-14-25(20)24(19)29-23(28)13-12-17-7-2-1-3-8-17/h1-3,7-8,12-13,18-21,24H,4-6,9-11,14-16H2/b13-12+/t18?,19?,20-,21+,24?/m0/s1 MFZPBYKYOUMGKA-RUKNOJSZSA-N CC(CCC1CCCCC1)CC1C2CCCCC2C2CC3C(C)CCCC3C1C2 OC(CCC1CCCCC1)OC1C2CC(CN3C(O)CCCC23)C2CCCCN21 O=C(C=Cc1ccccc1)OC1C2CC(CN3C(=O)CCCC23)C2CCCCN21 c/C=C/C(=O)OC(C)N(C)C;CC(=O)N(C)C IMPPAT3_PHYID012064 CID_91748135 13-Cis-cinnamoyloxylupanine 13-cis-cinnamoyloxylupanine CID_91748135 O=C(OC1CCN2[C@H](C1)C1CC(C2)[C@H]2N(C1)C(=O)CCC2)/C=C\c1ccccc1 O=COCCCN[C@H]C6)CCCC6)[C@H]NC6)C=O)CCC6)))))))))))))))/C=C\cccccc6 InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9-/t18?,19?,20?,21-,22+/m0/s1 PUFYZCKVLOYPHL-CILGEJBISA-N CC(CCC1CCCCC1)CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1 OC(CCC1CCCCC1)OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1 O=C(C=Cc1ccccc1)OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1 c/C=C\C(=O)OC;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID012065 CID_91748137 13-Trans-cinnamoyloxylupanine 13-trans-cinnamoyloxylupanine CID_91748137 O=C(OC1CCN2[C@H](C1)C1CC(C2)[C@H]2N(C1)C(=O)CCC2)/C=C/c1ccccc1 O=COCCCN[C@H]C6)CCCC6)[C@H]NC6)C=O)CCC6)))))))))))))))/C=C/cccccc6 InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18?,19?,20?,21-,22+/m0/s1 PUFYZCKVLOYPHL-MJPSBLOZSA-N CC(CCC1CCCCC1)CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1 OC(CCC1CCCCC1)OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1 O=C(C=Cc1ccccc1)OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1 c/C=C/C(=O)OC;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID012066 CID_5281757 Genistein 8-C-glucoside 8-glucopyranosyl-3,4,7,-trihydroxyisoflavone|genistein-8-c-glucoside CID_5281757 CHEMBL1945734 CHEBI:5304 ZINC000004098718 SCHEMBL15241300 MolPort-046-836-932 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6))O))))))))))O InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1 HIWJJOYYZFELEZ-FFYOZGDPSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID012067 CID_5748551 5-O-Methylgenistein 5-0-methylgenistein CID_5748551 CHEMBL1479463 ZINC000013124366 SCHEMBL2146848 MolPort-001-740-426 COc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O COcccO)ccc6c=O)cco6))cccccc6))O InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 YSINCDVRUMTOPK-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID012068 CID_643006 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester (+)-trans-4'-hydroxy-3'-methoxy-cinnamoyl epilupinine CID_643006 ZINC000032302903 COc1cc(/C=C/C(=O)OC[C@H]2CCCN3[C@@H]2CCCC3)ccc1O COccc/C=C/C=O)OC[C@H]CCCN[C@@H]6CCCC6)))))))))))))))ccc6O InChI=1S/C20H27NO4/c1-24-19-13-15(7-9-18(19)22)8-10-20(23)25-14-16-5-4-12-21-11-3-2-6-17(16)21/h7-10,13,16-17,22H,2-6,11-12,14H2,1H3/b10-8+/t16-,17-/m1/s1 PWEDVDRRTZZEER-WVDJOFFCSA-N CC(CCC1CCCCC1)CCC1CCCC2CCCCC21 OC(CCC1CCCCC1)OCC1CCCN2CCCCC12 O=C(C=Cc1ccccc1)OCC1CCCN2CCCCC12 cOC;c/C=C/C(=O)OC;CN(C)C;cO IMPPAT3_PHYID012069 CID_14756217 2',4'-Dihydroxy-5,7-dimethoxyisoflavone 2',4'-dihydroxy-5,7-dimethoxyisoflavone CID_14756217 ZINC000014759002 COc1cc(OC)cc2c1c(=O)c(co2)c1ccc(cc1O)O COcccOC))ccc6c=O)cco6))cccccc6O)))O InChI=1S/C17H14O6/c1-21-10-6-14(22-2)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-13(11)19/h3-8,18-19H,1-2H3 SKVDVYIZINFQQM-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID012070 CID_3084282 Myricadiol myricardiol|Myricardiol|myricadiol|Myricadiol CID_3084282 ZINC000005424862 89VO0CMD4F SCHEMBL4202103 MolPort-035-706-408 OC[C@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O OC[C@@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1 RJAKLUPHSBOQNU-GCHNNGBASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID012071 CID_12313054 Myricolal myricolal CID_12313054 O=C[C@@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O O=C[C@]CC=C[C@@][C@@H]6CCCC%10))C)C))))C)CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30+/m0/s1 IFVLEXPVJXHCAY-MERAADFYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CC=O;CC=C(C)C;CO IMPPAT3_PHYID012072 CID_11545 Betaine hydrochloride betaine hydrochloride|pluchine CID_11545 CHEMBL1201130 JK8U8K4D6K SCHEMBL59207 MolPort-001-763-650 OC(=O)C[N+](C)(C)C.[Cl-] OC=O)C[N+]C)C)C.[Cl-] InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H HOPSCVCBEOCPJZ-UHFFFAOYSA-N CC(=O)O;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID012073 CID_131751672 1,2-Epoxy-1,2-dihydrolycopene 1,2-epoxy-1,2-dihydrolycopene|lycopene 1,2-epoxide|lycopene-1,2-epoxide CID_131751672 CHEBI:176031 C/C(=C\C=C\C=C(\C=C\C=C(/C=C/C=C(\CCC1OC1(C)C)/C)\C)/C)/C=C\C=C(\C=C\C=C(/CCC=C(C)C)\C)/C C/C=C\C=C\C=C\C=C\C=C/C=C/C=C\CCCOC3C)C))))))/C)))))\C)))))/C))))))/C=C\C=C\C=C\C=C/CCC=CC)C)))))\C)))))/C InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14-,23-15+,27-16+,28-17+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29- GTXHICADEVOUIY-WUEAKHORSA-N C1CC1 C1CO1 C1CO1 C/C(C)=C\C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\C=C(/C)C;CC1OC1(C)C;CC=C(C)C IMPPAT3_PHYID012074 CID_15834788 Lycopene 5,6-epoxide lycopene 5,6-epoxide|lycopene-5,6-epoxide CID_15834788 SCHEMBL2838506 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1OC1(C)CCC=C(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\COC3C)CCC=CC)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+ KAOPTJGOSUTKJR-RGZXCSNFSA-N C1CC1 C1CO1 C1CO1 C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1OC1(C)C;CC=C(C)C IMPPAT3_PHYID012075 CID_4097385 Lycopersiconol lycopersiconol|Lycopersiconol CID_4097385 OC1CCC2(C(C1)CCC1C2CCC2(C1CC(C2C(=O)C)O)C)C OCCCCCC6)CCCC6CCCC6CCC5C=O)C)))O))))C)))))))))C InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3 FGDFFHLIMDMCJI-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;CC(C)=O IMPPAT3_PHYID012076 CID_5462445 Lycopodine lycopodine|Lycopodine CID_5462445 CHEMBL3805710 CHEBI:6597 ZINC000004098396 NTV9A2GW9H SCHEMBL613890 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)[C@@H]2CCCN4CCC3 C[C@@H]C[C@H]CC=O)[C@@H][C@@]C8)[C@@H]6CCCN6CCC%10 InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1 BCZFSDNVXODRAJ-JTTNIQEDSA-N CC1CC2CCCC34C(CCCC13)CCCC24 OC1CC2CCCC34C1CCCN3CCCC24 O=C1CC2CCCC34C1CCCN3CCCC24 CC(=O)C;CN(C)C IMPPAT3_PHYID012077 CID_28523 Tomatine Tomatine|α-tomatine|tomatine|tomatine,alpha-|tomatine, alpha CID_28523 CHEMBL525778 CHEBI:9630 31U6547O08 SCHEMBL239168 MolPort-006-122-232 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-SGXCCWNXSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 CO;CO[C@@H](C)OC;CN[C@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID012078 CID_24211 (+)-Usnic acid usnic acid, d-|Usnic acid, d- CID_24211 CHEMBL242022 CHEBI:38319 0W584PFJ77 SCHEMBL1767536 CC(=O)C1=C(O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O CC=O)C=CO)C=CCC6=O))C)ccO)cC)ccc6O9))C=O)C)))O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3 WEYVVCKOOFYHRW-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3C12 OC1CCCC2OC3CCCCC3C12 O=C1C=CC=C2Oc3ccccc3C12 cOC1=CC(O)=C(C(C)=O)C(=O)C1;cO;cC(C)=O IMPPAT3_PHYID012079 CID_5366636 Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester 2,7-dimethyl-octa-2,4-dienoic-acid CID_5366636 COC(=O)/C=C/C=C/CC(O[Si](C(C)(C)C)(C)C)C COC=O)/C=C/C=C/CCO[Si]CC)C)C))C)C)))C InChI=1S/C15H28O3Si/c1-13(18-19(6,7)15(2,3)4)11-9-8-10-12-14(16)17-5/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+ PNQBEJGOMBNVCW-CDKJVOIVSA-N C/C=C/C=C/C(=O)OC;CO[Si](C)(C)C IMPPAT3_PHYID012080 CID_71332292 Dimethyl 2,7-dimethyloct-4-enedioate 2,7-dimethyl-oct-4-enedioic-acid CID_71332292 COC(=O)C(CC=CCC(C(=O)OC)C)C COC=O)CCC=CCCC=O)OC)))C))))))C InChI=1S/C12H20O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h5-6,9-10H,7-8H2,1-4H3 BVURTTHGMDWYFM-UHFFFAOYSA-N COC(C)=O;CC=CC IMPPAT3_PHYID012081 CID_275196 Noscapine (-)-alpha-narcotine|(1r,9s)-narcotine|alpha narcotine|narcotine|noscapine CID_275196 CHEMBL364713 CHEBI:73237 ZINC000019418974 A4C6WE7BZN SCHEMBL4559 MolPort-000-487-311 COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 COcccccc6OC)))C=O)O[C@@H]5[C@@H]NC)CCcc6cOC))ccc6)OCO5 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 AKNNEGZIBPJZJG-MSOLQXFVSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 cOC;cC(=O)OC;CN(C)C;c1cOCO1 IMPPAT3_PHYID012082 CID_6420999 1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one damascone, beta 3-hydroxy|3-hydroxy-beta-damascone|3-hydroxy-beta-damascone CID_6420999 CHEBI:168043 SCHEMBL11788398 C/C=C/C(=O)C1=C(C)CC(CC1(C)C)O C/C=C/C=O)C=CC)CCCC6C)C)))O InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+ UPRXEFYRIACHQZ-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(=O)C(=C(C)C)C;CO IMPPAT3_PHYID012083 CID_6430825 3-Hydroxy-7,8-didehydro-beta-ionone ionone, beta 3-hydroxy-7-8-dihydro CID_6430825 OC1CC(=C(C(C1)(C)C)C#CC(=O)C)C OCCC=CCC6)C)C))C#CC=O)C)))))C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3 SZKRSYBOEULCED-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(=O)C#CC(=C(C)C)C IMPPAT3_PHYID012084 CID_102179328 31-Norlanosterol lanosterol, 31-nor CID_102179328 84ZJ7MQR7B CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2C)O)C)C)C CC=CCC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@@H]6C))O)))))))))))))C)))))C)))))C InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21-,22-,23+,26+,27+,28-,29+/m1/s1 KLZWTHGLLDRKHD-DQKXXUABSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID012085 CID_101697624 Lycoperoside A lycoperoside a CID_101697624 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)NC[C@H](C[C@H]3OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)NC[C@H]C[C@H]6OC=O)C)))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3/t20-,21-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45+,46-,47+,48-,49-,50-,51-,52+/m0/s1 POWISKNFFRUCCW-LOIYLXHWSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 CO;CO[C@@H](C)OC;CN[C@](C)(C)OC;CC(=O)OC;CO[C@@H](OC)C IMPPAT3_PHYID012086 CID_5280960 Naringenin chalcone naringenin chalcone CID_5280960 CHEMBL338066 CHEBI:15413 ZINC000004097193 SCHEMBL132270 MolPort-001-742-510 Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O Occcccc6))/C=C/C=O)ccO)cccc6O)))O InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ YQHMWTPYORBCMF-ZZXKWVIFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID012087 CID_124402 Pulcherosine pulcherosine CID_124402 OC(=O)C(Cc1cc(Oc2ccc(cc2)CC(C(=O)O)N)c(c(c1)c1cc(ccc1O)CC(C(=O)O)N)O)N OC=O)CCcccOcccccc6))CCC=O)O))N))))))))ccc6)cccccc6O))))CCC=O)O))N)))))))O))))))N InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) YLKSMWKXSSBSNR-UHFFFAOYSA-N C1CCC(CC2CCCC(C3CCCCC3)C2)CC1 C1CCC(OC2CCCC(C3CCCCC3)C2)CC1 c1ccc(Oc2cccc(-c3ccccc3)c2)cc1 CC(=O)O;CN;cO;cOc IMPPAT3_PHYID012088 CID_108064 Rishitin rishitin|Rishitin CID_108064 CHEBI:8870 ZINC000004098296 FQY1K3HR10 SCHEMBL1840048 CC(=C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O CC=C)[C@@H]CCC=CC6)[C@H]C)[C@H][C@@H]C6)O))O InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 XSCYYIVXGBKTOC-GZZJDILISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2=C(C1)CCCC2 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID012089 CID_255997 Soladulcidine Soladulcidine|soladulcidine|soladulcidiine CID_255997 CHEMBL1976775 CHEBI:169816 ZINC000070451129 SCHEMBL1746832 MolPort-002-524-510 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 XYNPYHXGMWJBLV-MFRNJXNGSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 CN[C@@](C)(C)OC;CO IMPPAT3_PHYID012090 CID_57341159 gamma-Tomatine tomatine, gamma CID_57341159 ZINC000255222961 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C39H65NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(47)31(45)34(27(17-42)50-35)51-36-32(46)30(44)29(43)26(16-41)49-36/h18-36,40-47H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-/m0/s1 KNFKROLCBJOHLX-LGOSNWDOSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7CCCCO7)CO6)CC5CCC34)O2)NC1 CO;CO[C@@H](C)OC;CN[C@](C)(C)OC IMPPAT3_PHYID012091 CID_426059 Tomatoside A tomatoside a|Tomatoside A|tomato side a CID_426059 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O)))))))O))O InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3 OFEAYOYKIQKFSK-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCCC6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCCC6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID012092 CID_439631 Dihydrozeatin dihydrozeatin|zeatin, dihydro CID_439631 ZINC000000057291 OC[C@H](CCNc1ncnc2c1[nH]cn2)C OC[C@H]CCNcncncc6[nH]cn5))))))))))))C InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1 XXFACTAYGKKOQB-ZETCQYMHSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 CO;cNC;cnc;c[nH]c IMPPAT3_PHYID012093 CID_5461146 O-beta-D-glucosyl-trans-zeatin zeatin,o-beta-d-glucosyl CID_5461146 CHEBI:38266 OC[C@H]1O[C@@H](OC/C(=C/CNc2ncnc3c2[nH]cn3)/C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/CNcncncc6[nH]cn5))))))))))))/C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 UUPDCCPAOMDMPT-HNVSNYHQSA-N C(CCCC1CCCC2CCCC12)CCC1CCCCC1 C(CCOC1CCCCO1)CNC1NCNC2NCNC12 C(=CCOC1CCCCO1)CNc1ncnc2nc[nH]c12 CO;CO[C@@H](C)OC;C/C=C(/C)C;cNC;cnc;c[nH]c IMPPAT3_PHYID012094 CID_6428792 3,4-Didehydro-beta-ionol dehydro-β-ionol CID_6428792 CC(/C=C/C1=C(C)C=CCC1(C)C)O CC/C=C/C=CC)C=CCC6C)C)))))))))O InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+ SJICFWRZYCWFOK-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C/C=C/C1=C(C)C=CCC1;CO IMPPAT3_PHYID012095 CID_131752073 Phytoene 1,2-epoxide phytoene epoxide(1,2-epoxy-1,2,7,8,11,12,7', 8',11',12'-decahydro-ψ,ψ-carotene) CID_131752073 C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(\CCC1OC1(C)C)/C)\C)/C)/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C C/C=C\C=C\C=C\CC/C=C/CC/C=C\CCCOC3C)C))))))/C)))))\C)))))/C))))))/CC/C=C\CC/C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29- BCPVRLMAESAYCE-AFWJVYGRSA-N C1CC1 C1CO1 C1CO1 C/C(C)=C/C=C/C=C(\C)C;C/C=C(/C)C;C/C=C(\C)C;CC1OC1(C)C;CC=C(C)C IMPPAT3_PHYID012096 CID_131750918 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene phytofluene epoxide (1,2-epoxy-1,2,7,8,11,12,7',8'-octahydro-ψ,ψ-carotene) CID_131750918 CC(CCC/C(=C/CC/C(=C/C=C\C(=C/C=C/C=C(\CC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)/C)\C)/C)/C)C CCCCC/C=C/CC/C=C/C=C\C=C/C=C/C=C\CC/C=C/CC/C=C/CCCOC3C)C))))))\C)))))\C)))))/C))))))\C)))))/C)))))/C)))))C InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+ DAYCXLCMSBTHAA-RVWKVOMOSA-N C1CC1 C1CO1 C1CO1 C/C=C(/C)C;C/C(C)=C\C=C\C=C(C)/C=C\C=C(\C)C;CC1OC1(C)C IMPPAT3_PHYID012097 CID_131750917 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 1,2-epoxy-1,2,7,8,7', 8',11',12'-octahydro-ψ,ψ-cartotene) CID_131750917 C/C(=C/C=C/C=C(\C=C/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C C/C=C/C=C/C=C\C=C/C=C/CC/C=C/CCCOC3C)C))))))\C)))))\C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C InChI=1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+ URWDEZYCMUWBPQ-YOWDSOSNSA-N C1CC1 C1CO1 C1CO1 C/C(C)=C/C=C/C=C(C)\C=C/C=C(/C)C;C/C=C(/C)C;CC1OC1(C)C;CC=C(C)C IMPPAT3_PHYID012098 CID_131752513 Apo-3-lycopenal 8'-apo-lycopenal (8'-apo-ψ-caroten-8'-al) CID_131752513 ZINC000013371267 O=C/C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(/CCC=C(C)C)\C)/C)/C)/C)/C O=C/C=C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C/CCC=CC)C)))))\C)))))/C)))))/C))))))/C)))))/C InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+ AQXFMDSHWVVBIM-CUKPWAEMSA-N C/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C=O;CC=C(C)C IMPPAT3_PHYID012099 CID_11513 4-Heptanol 4-heptanol|4-heptanol CID_11513 CHEBI:165516 ZINC000001648182 YG7B8091BP SCHEMBL22249 MolPort-001-759-308 CCCC(CCC)O CCCCCCC)))O InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3 YVBCULSIZWMTFY-UHFFFAOYSA-N CO IMPPAT3_PHYID012100 CID_442472 Cernuine cernuine CID_442472 CHEBI:3560 C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)CCC3 C[C@@H]C[C@@H]C[C@@H]CCCC=O)N6[C@@H]N%10[C@H]C%14)CCC6 InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1 IWSJXTCXZSUCNS-LXFSFDBISA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3CCCC4CCCC(N12)N43 O=C1CCCC2CC3CCCC4CCCC(N12)N43 CC(=O)N(C)[C@@H](C)N(C)C IMPPAT3_PHYID012101 CID_442481 Lycocernuine lycocernuine|Lycocernuine CID_442481 CHEBI:6589 C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)[C@H](O)CC3 C[C@@H]C[C@@H]C[C@@H]CCCC=O)N6[C@@H]N%10[C@H]C%14)[C@H]O)CC6 InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1 IPJWEZOVCXECOG-FVUFVHQMSA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3CCCC4CCCC(N12)N43 O=C1CCCC2CC3CCCC4CCCC(N12)N43 CC(=O)N(C)[C@@H](C)N(C)C;CO IMPPAT3_PHYID012102 CID_3083634 1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone clavatol CID_3083634 CC(=O)c1cc(C)c(c(c1O)C)O CC=O)cccC)ccc6O))C))O InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3 AMZNYVFIWCPUAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID012103 CID_348154 3-(3,4-Dihydroxyphenyl)propionic acid 3-(3,4-dihydroxyphenyl)propanoic acid|dihydrocaffeic acid|hydrocaffeic acid CID_348154 CHEMBL136927 CHEBI:48400 ZINC000000388044 MSW0228VUB SCHEMBL245530 MolPort-001-790-947 OC(=O)CCc1ccc(c(c1)O)O OC=O)CCcccccc6)O))O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID012104 CID_442486 Lycoflexine lycoflexine|Lycoflexine CID_442486 CHEBI:6593 C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCCN(C4)CCC3 C[C@@H]C[C@H]CC=O)[C@@][C@]5C=O)C9))CCCNC7)CCC9 InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1 SJIMDGIDDDGXLI-OSRSDYAFSA-N CC1CC2CCCC(C)C23CCCC2CCCC13C2 OC1CC2CCCC(O)C23CCCN2CCCC13C2 O=C1CC2CCCC(=O)C23CCCN2CCCC13C2 CC(=O)C;CN(C)C IMPPAT3_PHYID012105 CHEMSPIDER_10254566 Dihydrolycopodine Dihydrolycopodine CC1C[C@H]2C[C@H]([C@@H]3[C@@]4(C1)[C@@H]2CCCN4CCC3)O CCC[C@H]C[C@H][C@@H][C@@]C8)[C@@H]6CCCN6CCC%10))))))))))O InChI=1S/C16H27NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-15,18H,2-10H2,1H3/t11?,12-,13+,14+,15+,16+/m0/s1 ICWQJNDZXVMLCK-RVHJMHKMSA-N C1CC2CCCC3C4CCCC23C(C1)CC4 C1CC2CCC3CCCC24C3CCCN4C1 C1CC2CCC3CCCC24C3CCCN4C1 CO;CN(C)C IMPPAT3_PHYID012106 CID_442473 Fawcettidine fawcettidine|Fawcettidine CID_442473 CHEBI:4988 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42C(=C1)N(CCC3)CCC4 C[C@@H]C[C@H]CC=O)[C@@H][C@@]5C=C9)NCCC7)))CCC6 InChI=1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/t11-,12+,13-,16+/m1/s1 ANHVSCXCALAIQN-IATRGZMQSA-N CC1CC2CCCC3C4CCCC1C23CCC4 OC1CC2CCCC3N4CCCC1C23CCC4 O=C1CC2CCC=C3N4CCCC1C32CCC4 CC(=O)C;CN(C)C(=CC)C IMPPAT3_PHYID012107 CID_442475 Fawcettimine fawcettimine|netural-fawcettimine|Fawcettimine CID_442475 CHEBI:4989 SCHEMBL14554631 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@](C1)(O)N(CCC3)CCC4 C[C@@H]C[C@H]CC=O)[C@@H][C@@]5[C@]C9)O)NCCC7)))CCC6 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1 ZLMYGBDFISIGLH-WALBABNVSA-N CC1CC2CCCC3C4CCCC1C23CCC4 OC1CC2CCCC3N4CCCC1C23CCC4 O=C1CC2CCCC3N4CCCC1C23CCC4 CC(=O)C;CN(C)[C@](O)(C)C IMPPAT3_PHYID012108 CID_101306753 Lycoclavanin lycoclavanin|Lycoclavanin CID_101306753 OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=C1)CC(=O)[C@@H]1[C@]2(C)C[C@@H](O)[C@H](C1(C)C)O)C)C OC[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=C7)CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C30H48O5/c1-26(2)24-19(32)13-17-14-27(3)11-9-22-28(4,12-10-23(34)30(22,6)16-31)21(27)8-7-18(17)29(24,5)15-20(33)25(26)35/h14,18,20-25,31,33-35H,7-13,15-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 HKTRVQKOJIKDSB-AGWHVNJWSA-N CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 O=C1CC2=CC3CCC4CCCCC4C3CCC2C2CCCCC12 CO;CC(=CC)C;CC(=O)C IMPPAT3_PHYID012109 CID_91895419 Lycoclavanol lycoclavanol|lycoclavinol|Lycoclavanol CID_91895419 ZINC000085511731 MolPort-035-706-321 OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C OC[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))C InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 VYUNCIDAMBNEFU-HGUPHKDTSA-N C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID012110 CID_11453544 alpha-Onocerin alpha-onocerin|alpha-onocerol|onocerin, alpha- CID_11453544 CHEBI:138303 ZINC000038605938 MolPort-006-111-540 C=C1CC[C@@H]2[C@]([C@H]1CC[C@H]1C(=C)CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)(C)CC[C@@H](C2(C)C)O C=CCC[C@@H][C@][C@H]6CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)CC[C@@H]C6C)C))O InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 GESZMTVZGWZBPW-IHIDZKKCSA-N CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 C=C1CCC2CCCCC2C1CCC1C(=C)CCC2CCCCC21 C=C(C)C;CO IMPPAT3_PHYID012111 CAS_52998-88-6 Acetylfawcettiine acetylfawcettiine CC(=O)O[C@@H]1[C@@H](C)C[C@]23[C@H]4[C@@H]1C[C@H]([C@H]3CCCN2CCC4)OC(=O)C CC=O)O[C@@H][C@@H]C)C[C@@][C@H][C@@H]6C[C@H][C@H]6CCCN%10CCC%12))))))))OC=O)C InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15-,16+,17+,18+,19+,20+/m0/s1 DTMAAKPCEFYPNL-SNVZJSGSSA-N C1CC2CCCC3C4CCCC23C(C1)CC4 C1CC2CCC3CCCC24C3CCCN4C1 C1CC2CCC3CCCC24C3CCCN4C1 CC(=O)OC;CN(C)C IMPPAT3_PHYID012112 CAS_52998-89-7 Acetyldihydrolycopodine acetyldihydrolycopodine C[C@@H]1C[C@H]2C[C@H]([C@@H]3[C@@]4(C1)[C@@H]2CCCN4CCC3)OC(=O)C C[C@@H]C[C@H]C[C@H][C@@H][C@@]C8)[C@@H]6CCCN6CCC%10))))))))))OC=O)C InChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17-,18-/m1/s1 SZELUKCBWALJTL-PCCLBNHKSA-N C1CC2CCCC3C4CCCC23C(C1)CC4 C1CC2CCC3CCCC24C3CCCN4C1 C1CC2CCC3CCCC24C3CCCN4C1 CC(=O)OC;CN(C)C IMPPAT3_PHYID012113 CID_42608307 16-Oxolycoclavanol 16-oxolycoclavanol CID_42608307 CHEBI:173127 OC[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1(C2CC[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C OC[C@@]C)[C@H]O)CC[C@]C6CC[C@@]C6CC[C@H]C=CC=O)[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))C InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1 QLFHDTVFRVKLCZ-HXYVPTRYSA-N CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 O=C1C=C2CC3CCC4CCCCC4C3CCC2C2CCCCC12 CO;CC(=CC(=O)C)C IMPPAT3_PHYID012114 CID_5326970 Ergosta-5,7-dien-3beta-ol 22-dehydrocampesterol|ergosta-5,7-dien-3beta-ol CID_5326970 CHEBI:66918 ZINC000016051735 SCHEMBL5133206 O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 ZKQRGSXITBHHPC-VVQHAZRASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 CO;CC1=CC=C(C)CC1 IMPPAT3_PHYID012115 CID_91895438 (3S,6R,7S,8S,11R,12S,15S,16R,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol 21-episerratriol CID_91895438 ZINC000033830999 MolPort-035-706-404 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))C InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25-,27-,28+,29+,30+/m0/s1 VYUNCIDAMBNEFU-CLLDTJQCSA-N C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12 C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID012116 CID_5317325 [(11R)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate (-)-fawcettiine CID_5317325 CC(=O)O[C@@H]1CC2C(O)C(CC34C1CCCN4CCCC23)C CC=O)O[C@@H]CCCO)CCCC8CCCN6CCCC%14%10)))))))))))C InChI=1S/C18H29NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-17,21H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17?,18?/m1/s1 DQWOXVBLNUYKHM-SPYVFJBBSA-N C1CC2CCCC3C4CCCC23C(C1)CC4 C1CC2CCC3CCCC24C3CCCN4C1 C1CC2CCC3CCCC24C3CCCN4C1 CC(=O)OC;CO;CN(C)C IMPPAT3_PHYID012117 CID_21589494 3,21-Dihydroxy-14-serraten-16-one (3alpha,21beta)-3,21-dihydroxy-14-serraten-16-one CID_21589494 ZINC000096023614 MolPort-035-706-403 O=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O O=CC=CC[C@]C)CC[C@@H][C@][C@H]6CC[C@@H]%11[C@@][C@@H]%15CC)C)[C@@H]CC6))O))))C))))))C)CC[C@H]C6C)C))O InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1 VNOKAWVKCFUZGK-PLTMNBINSA-N CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12 O=C1C=C2CC3CCC4CCCCC4C3CCC2C2CCCCC12 CC(=CC(=O)C)C;CO IMPPAT3_PHYID012118 CID_5462446 alpha-Obscurine alpha-obscurine CID_5462446 CHEBI:10322 ZINC000004098400 C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCCN4C)CCC(=O)N3 C[C@@H]C[C@H]CC=C[C@@]C8)[C@@H]6CCCN6C)))))))CCC=O)N6 InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 HXJHQEWSHQXRPH-IPJQOSJUSA-N CC1CCC2C(C1)CC1CCCC23CCCCC13 OC1CCC2C(CC3CCCC24NCCCC34)N1 O=C1CCC2=C(CC3CCCC24NCCCC34)N1 CC1=C(C)CCC(=O)N1;CN(C)C IMPPAT3_PHYID012119 CID_101844701 Flabelliformine flabelliformine CID_101844701 COCc1c([nH]c2c1cccc2)C(=C)C1CCN(C/C/1=C/C)C(=O)OC COCcc[nH]cc5cccc6)))))))C=C)CCCNC/C/6=C/C))))C=O)OC InChI=1S/C21H26N2O3/c1-5-15-12-23(21(24)26-4)11-10-16(15)14(2)20-18(13-25-3)17-8-6-7-9-19(17)22-20/h5-9,16,22H,2,10-13H2,1,3-4H3/b15-5- WNPGPJRHDMTHIO-WCSRMQSCSA-N CC1CCCCC1C(C)C1CC2CCCCC2C1 CC1CNCCC1C(C)C1CC2CCCCC2N1 C=C1CNCCC1C(=C)c1cc2ccccc2[nH]1 COC;c[nH]c;cC(=C)C;COC(=O)N(C)C;C/C=C(\C)C IMPPAT3_PHYID012120 CID_11633800 Lyclavatol lyclavatol|Lyclavatol CID_11633800 ZINC000035971781 O[C@H]1CC[C@@H]2[C@]([C@H]1CC[C@H]1[C@@H](O)CC[C@@H]3[C@]1(C)CC[C@H](C3(C)C)O)(C)CC[C@H](C2(C)C)O O[C@H]CC[C@@H][C@][C@H]6CC[C@H][C@@H]O)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)CC[C@H]C6C)C))O InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1 AGTWEFWCYVDEIC-CTUPTTDZSA-N C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21 C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21 C1CCC2C(C1)CCCC2CCC1CCCC2CCCCC21 CO IMPPAT3_PHYID012121 CID_5462443 Lycodine lycodine|Lycodine CID_5462443 CHEBI:6591 7K0NX2M1NN SCHEMBL12487986 C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)cccn3 C[C@@H]C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6))))))cccn6 InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1 JJPMUZRSJKMFRK-OQMKEHIESA-N C1CCC2C(C1)CC1CCCC23CCCCC13 C1CNC23CCCC(CC4NCCCC42)C3C1 c1cnc2c(c1)C13CCCC(C2)C1CCCN3 cnc;CNC IMPPAT3_PHYID012122 CID_46239557 Anhydrolycodoline anhydrolycodoline|natural-anhydrolycodoline CID_46239557 C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)C2=CCCN4CCC3 C[C@@H]C[C@H]CC=O)[C@@H][C@@]C8)C6=CCCN6CCC%10 InChI=1S/C16H23NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h4,11-12,14H,2-3,5-10H2,1H3/t11-,12+,14-,16-/m1/s1 XZMYQBCMWCZCML-FAXLKDOZSA-N CC1CC2CCCC34C(CCCC13)CCCC24 OC1CC2CCCC34C1CCCN3CCCC24 O=C1CC2CCCC34C2=CCCN3CCCC14 CC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID012123 CID_452110 Colfosceril palmitate dipalmitoylphosphatidylcholine CID_452110 CHEMBL1200737 CHEBI:72999 319X2NFW0A SCHEMBL24980 MolPort-006-147-705 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] CCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCCCCCCCCCC)))))))))))))))))COP=O)OCC[N+]C)C)C)))))[O-] InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 KILNVBDSWZSGLL-KXQOOQHDSA-N COP(=O)([O-])OC;C[N+](C)(C)C;COC(C)=O;CC(=O)OC IMPPAT3_PHYID012124 CID_11748698 Galanthamine N-Oxide Galanthamine N-oxide CID_11748698 ZINC000015250761 S6AF61T5WO SCHEMBL3299153 COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CC[N+](C2)([O-])C COcccccc6O[C@@H][C@]5C=C[C@@H]C6)O))))CC[N+]C%10)[O-])C InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1 LROQBKNDGTWXET-FVWDGWMTSA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 C1=CC23CC[NH2+]Cc4cccc(c42)OC3CC1 cOC;CC=CC;CO;C[N+](C)([O-])C IMPPAT3_PHYID012125 CID_15071950 Hippeastrine N-oxide hippeastrine n-oxide CID_15071950 CHEMBL2377309 ZINC000096909154 O[C@H]1C=C2CC[N+]([C@H]2[C@H]2[C@@H]1OC(=O)c1c2cc2c(c1)OCO2)([O-])C O[C@H]C=CCC[N+][C@H]5[C@H][C@@H]9OC=O)cc6cccc6)OCO5)))))))))))))[O-])C InChI=1S/C17H17NO6/c1-18(21)3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(23-7-22-12)6-10(9)17(20)24-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+,18?/m0/s1 MSPKPJXNNSETAB-QEJHCFMCSA-N CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 O=C1OC2CC=C3CC[NH2+]C3C2c2cc3c(cc21)OCO3 CO;CC(=CC)C;C[N+](C)([O-])C;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID012126 CID_14109783 (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one homolycorine n-oxide CID_14109783 ZINC000014583801 COc1cc2c(cc1OC)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N+]2([O-])C COcccccc6OC))))C=O)O[C@H][C@@H]6[C@H]C=CC6))CC[N+]5[O-])C InChI=1S/C18H21NO5/c1-19(21)7-6-10-4-5-13-16(17(10)19)11-8-14(22-2)15(23-3)9-12(11)18(20)24-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-,19?/m1/s1 LAEQLQRWNDLBBU-KNFXUPHZSA-N CC1CC2CCC3CCCC3C2C2CCCCC12 OC1OC2CCC3CCNC3C2C2CCCCC12 O=C1OC2CC=C3CC[NH2+]C3C2c2ccccc21 cOC;cC(=O)OC;CC=C(C)C;C[N+](C)([O-])C IMPPAT3_PHYID012127 CID_443723 Lycoramine lycoramine|Lycoramine CID_443723 CHEMBL469638 CHEBI:31789 ZINC000004102421 TAG8LU84K2 SCHEMBL1395930 MolPort-039-339-049 COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@@H](C1)O)CCN(C2)C COcccccc6O[C@@H][C@]5CC[C@@H]C6)O))))CCNC%10)C InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1 GJRMHIXYLGOZSE-JDFRZJQESA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 c1cc2c3c(c1)OC1CCCCC31CCNC2 cOC;CN(C)C;CO IMPPAT3_PHYID012128 CID_91820194 2-(4-Hydroxybenzyl)-malate 2-(4-hydroxy-benzyl)-malic-acid|malic acid, 2(4-hydroxybenzyl) CID_91820194 [O-]C(=O)[C@](Cc1ccc(cc1)O)(CC(=O)[O-])O [O-]C=O)[C@]Ccccccc6))O))))))CC=O)[O-])))O InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1 XLGKDRSWPCQYAB-NSHDSACASA-L C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)[O-];cO;CO IMPPAT3_PHYID012129 CID_73360 Pretazettine pretazettine|Pretazettine CID_73360 CHEMBL518912 CHEBI:8402 ZINC000053271495 CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)O CO[C@@H]C=C[C@][C@H]C6)NC)C[C@@H]5O[C@H]cc9ccOCOc5c9)))))))))O InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1 KLJOYDMUWKSYBP-YNBLHMCPSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)NCC2OCC1CC2OCOC2CC13 C1=CC23c4cc5c(cc4COC2CNC3CC1)OCO5 COC;CC=CC;CN(C)C;c[C@H](O)OC;c1cOCO1 IMPPAT3_PHYID012130 CID_443693 Vittatine vittatine|Vittatine CID_443693 CHEMBL469648 ZINC000004102401 SCHEMBL9688406 O[C@@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 O[C@@H]C=C[C@][C@H]C6)NCC5))Ccc6ccOCOc5c9 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1 RPAORVSEYNOMBR-RLCCDNCMSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 CO;CC=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID012131 CAS_77754-93-9 Demethyllycoramine demethyllycoramine O[C@H]1CC[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C O[C@H]CC[C@][C@H]C6)Occ5cccc6O))))CNCC%10))C InChI=1S/C16H21NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-3,11,13,18-19H,4-9H2,1H3/t11-,13-,16-/m0/s1 SPGYGGXZMAHIKN-RBOXIYTFSA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 c1cc2c3c(c1)OC1CCCCC31CCNC2 CO;CN(C)C;cO;cOC IMPPAT3_PHYID012132 CID_15582599 Demethylhomolycorine demethylhomolycorine|Demethylhomolycorine CID_15582599 COc1cc2[C@H]3[C@@H](CC=C4[C@H]3NCC4)OC(=O)c2cc1OC COccc[C@H][C@@H]CC=C[C@H]6NCC5)))))))OC=O)c6cc%10OC InChI=1S/C17H19NO4/c1-20-13-7-10-11(8-14(13)21-2)17(19)22-12-4-3-9-5-6-18-16(9)15(10)12/h3,7-8,12,15-16,18H,4-6H2,1-2H3/t12-,15+,16-/m1/s1 CWTPAHZJVRVPEQ-UHOFOFEASA-N CC1CC2CCC3CCCC3C2C2CCCCC12 OC1OC2CCC3CCNC3C2C2CCCCC12 O=C1OC2CC=C3CCNC3C2c2ccccc21 cOC;CC=C(C)C;CNC;cC(=O)OC IMPPAT3_PHYID012133 CID_12313583 Norpluviine norpluviine CID_12313583 CHEMBL584172 ZINC000014660539 COc1cc2c(cc1O)CN1[C@H]3[C@H]2[C@H](O)CC=C3CC1 COcccccc6O)))CN[C@H][C@H]6[C@H]O)CC=C6CC9 InChI=1S/C16H19NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,12,15-16,18-19H,3-5,8H2,1H3/t12-,15-,16-/m1/s1 KYCRETLRESMMIM-DAXOMENPSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCN3Cc4ccccc4C(CC1)C23 cOC;cO;CN(C)C;CO;CC=C(C)C IMPPAT3_PHYID012134 CID_102065728 N-Demethyllycoramine o-demethyllycoramine CID_102065728 COc1ccc2c3c1O[C@@H]1[C@]3(CCNC2)CC[C@@H](C1)O COcccccc6O[C@@H][C@]5CCNC%10))))CC[C@@H]C6)O InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13-,16+/m0/s1 LBIHNERKYNXGRF-DETPVDSQSA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 c1cc2c3c(c1)OC1CCCCC31CCNC2 cOC;CO;CNC IMPPAT3_PHYID012135 CID_443730 O-Methyllycorenine o-methyllycorenine CID_443730 CHEMBL4211661 CHEBI:31928 ZINC000004102431 CO[C@H]1O[C@@H]2CC=C3[C@H]([C@@H]2c2c1cc(OC)c(c2)OC)N(C)CC3 CO[C@H]O[C@@H]CC=C[C@H][C@@H]6cc%10ccOC))cc6)OC))))))))NC)CC5 InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/t14-,17-,18-,19+/m1/s1 ABEASKLJNCROIZ-AXUOBQJMSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)COC1CCC3CCNC3C12 C1=C2CCNC2C2c3ccccc3COC2C1 c[C@@H](OC)OC;CC=C(C)C;cOC;CN(C)C IMPPAT3_PHYID012136 CID_101289753 Pluviine pluviine CID_101289753 COc1cc2c(cc1OC)CN1[C@H]3[C@H]2[C@H](O)CC=C3CC1 COcccccc6OC))))CN[C@H][C@H]6[C@H]O)CC=C6CC9 InChI=1S/C17H21NO3/c1-20-14-7-11-9-18-6-5-10-3-4-13(19)16(17(10)18)12(11)8-15(14)21-2/h3,7-8,13,16-17,19H,4-6,9H2,1-2H3/t13-,16-,17-/m1/s1 PPXDSINXGXMGAE-KBRIMQKVSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCN3Cc4ccccc4C(CC1)C23 cOC;CN(C)C;CO;CC=C(C)C IMPPAT3_PHYID012137 CID_102059585 Lygodinolide lygodinolide|Lygodinolide CID_102059585 ZINC000169669836 C=C1CC[C@H]2[C@@]([C@]31Oc1c(C3)c(=O)oc(c1C)C)(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C C=CCC[C@H][C@@][C@@]6OccC5)c=O)occ6C))C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1 ABBZZTOIFXCLFD-YJHFSHLRSA-N CC1CCC2C(CCC3C2CCC(C)C32CC3CCCC(C)C3C2)C1 CC1CCC2C3CCC(O)CC3CCC2C12CC1C(O)OCCC1O2 C=C1CCC2C3CCC(=O)CC3CCC2C12Cc1c(ccoc1=O)O2 C=C(C)C;cOC;c=O;coc;CC(=O)C IMPPAT3_PHYID012138 CID_20842 Andromedotoxin acetylandromedol|andromedotoxin|grayanotoxin i CID_20842 CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O CC=O)O[C@@H]CCC[C@@H]C6C[C@@H]O)[C@][C@H][C@]7C)O))C[C@@H]C5C)C))O))))O))))C[C@@]7C)O InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13-,14-,15-,16+,17+,19+,20+,21?,22-/m0/s1 NXCYBYJXCJWMRY-RSJQAJMGSA-N C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 CC(=O)OC;CO IMPPAT3_PHYID012139 CID_479957 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 3-ac-betulin|betulin-3-acetate|betulin-3-acetate CID_479957 CHEMBL1087415 ZINC000033829848 SCHEMBL214200 MolPort-044-649-690 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))OC=O)C))))))))))))))C=C)C InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1 XUDTWJGGQFHXCR-VFUWXHBOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C;CC(=O)OC IMPPAT3_PHYID012140 CID_101289791 Lyofoligenic acid lyofoligenic acid|Lyofoligenic acid CID_101289791 ZINC000238749120 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CCC2=C(C1)CC[C@H](C2(C)C)O)C(=O)O)CC[C@H](C(O)(C)C)O C[C@@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CCC=CC7)CC[C@H]C6C)C))O)))))))))))))C=O)O))))))CC[C@H]CO)C)C))O InChI=1S/C30H50O5/c1-18(7-11-25(32)28(4,5)35)21-14-16-30(26(33)34)23-10-9-22-19(8-12-24(31)27(22,2)3)17-20(23)13-15-29(21,30)6/h18,20-21,23-25,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,24-,25-,29-,30+/m1/s1 XPLCNZRNTUXDJC-XDRSMLTOSA-N C1CCC2CC3CCC4CCCC4C3CCC2C1 C1CCC2CC3CCC4CCCC4C3CCC2C1 C1CCC2=C(C1)CCC1C(CCC3CCCC31)C2 CO;CC(=C(C)C)C;CC(=O)O IMPPAT3_PHYID012141 CID_161699 Lyoniol-A lyoniatoxin|lyoniol a|Lyoniatoxin|Lyoniol A CID_161699 ZINC000095753670 CC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@H]([C@]([C@H]3[C@@]41C[C@H]([C@](C4)(C)O)CC3)(C)O)[C@H]1[C@@H](C2(C)C)O1 CC=O)O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H][C@]7C[C@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3 InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1 IONWCZKSTMAXMV-CRRNJOFASA-N C1CC2CC3C(CCC24CCC1C4)CC1CC13 C1CC2CC3C(CCC24CCC1C4)CC1OC13 C1CC2CC3C(CCC24CCC1C4)CC1OC13 CC(=O)OC;CO;C[C@H]1O[C@H]1C IMPPAT3_PHYID012142 CID_168846 Lyoniol B lyoniol b|Lyoniol B CID_168846 O[C@@H]1[C@@H](O)[C@@]2(O)[C@H]([C@]([C@H]3C41C[C@@H]([C@](C4)(C)O)CC3)(C)O)[C@H]1[C@@H](C2(C)C)O1 O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H]C7C[C@@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3 InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1 PEPXNJLMNKYXFN-SUYOHCKESA-N C1CC2CC3C(CCC24CCC1C4)CC1CC13 C1CC2CC3C(CCC24CCC1C4)CC1OC13 C1CC2CC3C(CCC24CCC1C4)CC1OC13 CO;C[C@H]1O[C@H]1C IMPPAT3_PHYID012143 CID_101316992 Lyoniol D lyoniol d|Lyoniol D CID_101316992 ZINC000095913404 CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@H]([C@](C2)(C)O)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H]([C@@H]2O)O)(C)O CC=O)O[C@@H][C@@H]O)[C@]C[C@H][C@]C5)C)O))CC[C@H]6[C@@][C@H][C@@]%11O)CC)C)[C@H][C@@H]5O))O)))))C)O InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(24)15(25)18(2,3)22(14,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,19-,20-,21-,22+/m1/s1 GGKQYJVHMKHZMF-ZLVALDHDSA-N C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 CC(=O)OC;CO IMPPAT3_PHYID012144 CID_14521039 (2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol lyoniside|Lyoniside CID_14521039 CHEMBL583884 ZINC000049723059 MolPort-039-052-659 OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))cccOC))ccc6)OC)))O)))))))OC)))O InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m0/s1 GWDZRGQRNHELQM-VEKSOEEBSA-N C1CCC(CCC2CCC3CCCCC3C2C2CCCCC2)CC1 C1CCC(C2C(COC3CCCCO3)CCC3CCCCC32)CC1 c1ccc(C2c3ccccc3CCC2COC2CCCCO2)cc1 CO;cOC;cO;CO[C@@H](C)OC IMPPAT3_PHYID012145 CID_44258685 Macaflavone I macaflavone i|Macaflavone I CID_44258685 CC(=CCc1c2OC(C)(C)C=Cc2cc2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)C CC=CCccOCC)C)C=Cc6ccc%10occccccc6)O))O)))))cc6=O))O))))))))))))))))C InChI=1S/C25H24O6/c1-13(2)5-7-16-22-15(9-10-25(3,4)31-22)11-17-20(28)21(29)23(30-24(16)17)14-6-8-18(26)19(27)12-14/h5-6,8-12,26-27,29H,7H2,1-4H3 NRGDUDNBWFMMIW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;cO;c=O IMPPAT3_PHYID012146 CID_44258686 Macaflavone II macaflavone ii|Macaflavone II CID_44258686 ZINC000014584383 COc1c(oc2c(c1=O)cc1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O COccoccc6=O))cccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccccc6)O))O InChI=1S/C26H26O6/c1-14(2)6-8-17-22-16(10-11-26(3,4)32-22)12-18-21(29)25(30-5)23(31-24(17)18)15-7-9-19(27)20(28)13-15/h6-7,9-13,27-28H,8H2,1-5H3 TVRDYVMRUJAIJL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 cOC;coc;c=O;CC=C(C)C;cC=CC;cO IMPPAT3_PHYID012147 CID_10056140 Mallotinic acid mallotinic acid|Mallotinic acid CID_10056140 CHEMBL448796 CHEBI:81154 ZINC000095615050 SCHEMBL5381585 O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccOcccccc6O))O))O)))C=O)O)))))cc6O))O)))))))O))O InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1 AJIFASHLGBHDDS-GEFDNOIESA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCC(CC4CCCCC4)CC3C(C)CC(C2)C1)C1CCCCC1 OC(OC1CC2CC(COC(O)C3CCCCC3C3CCC(OC4CCCCC4)CC3C(O)O2)O1)C1CCCCC1 O=C(OC1CC2CC(COC(=O)c3ccccc3-c3ccc(Oc4ccccc4)cc3C(=O)O2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;cOc;cC(=O)O IMPPAT3_PHYID012148 CID_14483070 (3S,4S)-4-[(Z)-1-carboxy-3-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid repandusinic acid a CID_14483070 OC(=O)/C=C(/[C@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O OC=O)/C=C/[C@H][C@H]OC=O)cc6cO)ccc6)O))O)))))))C=O)O))))\C=O)O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)/b12-6-/t18-,23-,31-,32-,33+,34-,41+/m1/s1 WUTXIOAKRFKQHK-IOVBSTNJSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C(C)C1CCC(C)C2CCCCC21)C1CCCCC1 CC(C(O)OC1C2COC(O)C3CCCCC3C3CCCCC3C(O)OC1CC(OC(O)C1CCCCC1)O2)C1COC(O)C2CCCCC21 C=C(C(=O)OC1C2CC(OC(=O)c3ccccc3)OC1COC(=O)c1ccccc1-c1ccccc1C(=O)O2)C1COC(=O)c2ccccc21 COC(=O)/C(C)=C\C(=O)O;cC(=O)OC;cO;CC(=O)O;cC(=O)O[C@@H](C)OC;CO IMPPAT3_PHYID012149 CID_8187 10-Undecenal 10-undecenal CID_8187 CHEMBL3185269 CHEBI:125536 ZINC000001677096 DU1OTA08RY SCHEMBL107549 MolPort-001-784-299 C=CCCCCCCCCC=O C=CCCCCCCCCC=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 OFHHDSQXFXLTKC-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID012150 CID_8185 10-Undecen-1-OL 10-undecenol CID_8185 CHEBI:131344 ZINC000001693210 G63HL09NXK SCHEMBL41157 MolPort-001-760-000 OCCCCCCCCCC=C OCCCCCCCCCC=C InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2 GIEMHYCMBGELGY-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID012151 CID_3016614 Dodec-11-en-1-al 11-dodecenal CID_3016614 SCHEMBL1701705 C=CCCCCCCCCCC=O C=CCCCCCCCCCC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,12H,1,3-11H2 LRLMEXPRIMROMY-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID012152 CID_520725 11-Dodecen-1-ol 11-dodecenol CID_520725 SCHEMBL128745 OCCCCCCCCCCC=C OCCCCCCCCCCC=C InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,13H,1,3-12H2 QNXYZQSFDTZEBK-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID012153 CID_5634 Undecylenic acid 10-undecenoic acid CID_5634 CHEMBL1276010 CHEBI:35045 ZINC000001577120 K3D86KJ24N SCHEMBL17827 MolPort-002-507-392 C=CCCCCCCCCC(=O)O C=CCCCCCCCCC=O)O InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) FRPZMMHWLSIFAZ-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID012154 CID_6429101 7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B 2,6,10-trimethyl-7,10-epoxy-2,11-dodecadien-6-ol|2,6,10-trimethyl-7,10-epoxy-2 , 11-dodecadien-6-ol|7,10-Epoxy-2,6,10-trimethyl-dodeca-2,11-dien-6-ol B CID_6429101 SCHEMBL11251017 C=CC1(C)CCC(O1)C(CCC=C(C)C)(O)C C=CCC)CCCO5)CCCC=CC)C)))))O)C InChI=1S/C15H26O2/c1-6-14(4)11-9-13(17-14)15(5,16)10-7-8-12(2)3/h6,8,13,16H,1,7,9-11H2,2-5H3 OIVTVPOJCWXSIC-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC;CC=C(C)C;CO IMPPAT3_PHYID012155 CID_125207 11-Dodecenoic acid 11-dodecenoic acid CID_125207 CHEBI:38381 ZINC000002566054 49K7IVS77N SCHEMBL465896 C=CCCCCCCCCCC(=O)O C=CCCCCCCCCCC=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14) GZZPOFFXKUVNSW-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID012156 CID_22561416 10-Hydroxy-16-hentriacontanone 10-hydroxypalmitone|n-hentriacontan-10-ol-16-one(10-hydroxypalmitone) CID_22561416 SCHEMBL4624203 CCCCCCCCCCCCCCCC(=O)CCCCCC(CCCCCCCCC)O CCCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCCC)))))))))O InChI=1S/C31H62O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-23-27-31(33)29-25-21-24-28-30(32)26-22-19-17-10-8-6-4-2/h30,32H,3-29H2,1-2H3 QFHNVRXMVIWOFO-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID012157 CID_11121421 Machicendiol machicendiol|Machicendiol CID_11121421 CHEMBL3634693 OCCC(c1cc2cc(oc2c(c1)OC)c1ccc2c(c1)OCO2)O OCCCcccccoc5cc9)OC)))))cccccc6)OCO5)))))))))))))O InChI=1S/C19H18O6/c1-22-18-8-12(14(21)4-5-20)6-13-9-16(25-19(13)18)11-2-3-15-17(7-11)24-10-23-15/h2-3,6-9,14,20-21H,4-5,10H2,1H3 MINVCYFPVPBILB-UHFFFAOYSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1 CO;coc;cOC;c1cOCO1 IMPPAT3_PHYID012158 CID_485186 Egonol egonol|Egonol CID_485186 CHEMBL470981 CHEBI:69558 ZINC000006483721 SCHEMBL4183989 OCCCc1cc2cc(oc2c(c1)OC)c1ccc2c(c1)OCO2 OCCCcccccoc5cc9)OC)))))cccccc6)OCO5 InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3 VOLZBKQSLGCZGC-UHFFFAOYSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1 CO;coc;cOC;c1cOCO1 IMPPAT3_PHYID012159 CID_176929 Homoegonol homoegonol CID_176929 CHEMBL3634694 ZINC000006018694 SCHEMBL15258226 OCCCc1cc2cc(oc2c(c1)OC)c1ccc(c(c1)OC)OC OCCCcccccoc5cc9)OC)))))cccccc6)OC)))OC InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3 PFOARMALXZGCHY-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 CO;coc;cOC IMPPAT3_PHYID012160 CID_14412273 Cudraniaxanthone cudraniaxanthone|Cudraniaxanthone CID_14412273 ZINC000013412061 C=CC(c1c(OC)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O)(C)C C=CCccOC))cccc6O))c=O)cco6)cO)ccc6))O)))))))))))C)C InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11-13(17(14)23)15(21)9-6-7-10(20)16(22)18(9)25-11/h5-8,20,22-23H,1H2,2-4H3 XLXGUDOZKIHQTN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 C=CC;cOC;cO;c=O;coc IMPPAT3_PHYID012161 CID_6427349 Butyrospermol acetate butyrospermol acetate CID_6427349 CC(=CCCC([C@@H]1CC[C@]2([C@@]1(C)CCC1C2=CC[C@@H]2C1(C)CCC(C2(C)C)OC(=O)C)C)C)C CC=CCCC[C@@H]CC[C@][C@@]5C)CCCC6=CC[C@@H]C6C)CCCC6C)C))OC=O)C)))))))))))))))C)))))C)))))C InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22?,24-,25?,27-,28?,30?,31-,32+/m0/s1 LJPRHQWBGLMFJJ-XBUARUJWSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;COC(C)=O IMPPAT3_PHYID012162 CID_5358846 Auriculasin auriculasin|cudraisoflavone a|Cudraisoflavone A CID_5358846 CHEMBL459129 ZINC000005601526 MolPort-005-945-602 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6)O))O))))))))))O)))))))))))C InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3 PSEBCAMYGWGJMH-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID012163 CID_12305823 Alvaxanthone alvaxanthone CID_12305823 CHEMBL478937 ZINC000013312346 C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1CC=C(C)C)O)(C)C C=CCccO)cccc6O))c=O)cco6)cO)ccc6CC=CC)C))))))O)))))))))))C)C InChI=1S/C23H24O6/c1-6-23(4,5)18-13(24)10-15-17(21(18)28)20(27)16-12(8-7-11(2)3)9-14(25)19(26)22(16)29-15/h6-7,9-10,24-26,28H,1,8H2,2-5H3 IXUNODGMZUQIQP-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 C=CC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID012164 CID_6064803 5,8-Dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one osajaxanthone|Osajaxanthone CID_6064803 CHEMBL3314602 ZINC000006257486 Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C Occcccc6)c=O)cco6)cccc6O))C=CCO6)C)C InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3 AQJGDWRSGSISRW-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3CC21 OC1C2CCCCC2OC2CC3OCCCC3CC21 O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 cO;c=O;coc;cC=CC;cOC IMPPAT3_PHYID012165 CID_12444404 Tovoxanthone tovoxanthone|Tovoxanthone CID_12444404 ZINC000014768743 Oc1cc2oc3cccc(c3c(=O)c2c2c1OC(C)(C)C=C2)O Occcocccccc6c=O)c%10cc%14OCC)C)C=C6)))))))))O InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3 XLFLUEOTDUTLCF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2CCC3OCCCC3C21 O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 cO;coc;c=O;cOC;cC=CC IMPPAT3_PHYID012166 CID_4871 Pomiferin pomiferin|Pomiferin CID_4871 CHEMBL393136 CHEBI:8329 ZINC000000899897 74YIS40APM SCHEMBL8059171 CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cco6))cccccc6)O))O))))))))))))))))))C InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 GHCZYXUOYFOXIP-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 CC=C(C)C;cOC;cC=CC;cO;c=O;coc IMPPAT3_PHYID012167 CID_5319924 Cudraflavone C 2',4',5,7-tetrahydroxy-6-(3-methyl-but-3-enyl)-flavone CID_5319924 CHEMBL485777 CHEBI:68023 CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6)O))CC=CC)C)))))))))cccccc6O)))O)))))))))C InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3 MUUDYSFWQUSAOO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID012168 CID_5321884 (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-3-4'-5-tetrahydroxystilbene|2,3,5,4'-tetrahydroxystilbene-2-o-beta-d-glucoside|2,3,5,4'-tetrahydroxystilbene-2-o-β-d-glucoside CID_5321884 CHEMBL460860 CHEBI:140850 ZINC000006092613 54QRI6OKJ5 SCHEMBL2688101 MolPort-008-155-937 OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occ/C=C/cccccc6))O)))))))cccc6O)))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1 JAYVHSBYKLLDJC-DSNJPTTOSA-N C1CCC(CCC2CCCCC2CC2CCCCC2)CC1 C1CCC(CCC2CCCCC2OC2CCCCO2)CC1 C(=Cc1ccccc1OC1CCCCO1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/c;cO IMPPAT3_PHYID012169 CID_6443339 Desmethylxanthohumol 2,2',4,4'-tetrahydroxy-3-(3-methyl-2-butenyl)-chalcone CID_6443339 CHEMBL466143 CHEBI:80489 ZINC000005158935 SCHEMBL1023989 MolPort-039-339-004 CC(=CCc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))O)))))))C InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ FUSADYLVRMROPL-UXBLZVDNSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID012170 CID_5362881 cis-Undec-4-enal (z)-4-undecenal CID_5362881 F6B9B294HC SCHEMBL10629778 CCCCCC/C=C\CCC=O CCCCCC/C=C\CCC=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-8,11H,2-6,9-10H2,1H3/b8-7- QGNDNDFXCNBMKI-FPLPWBNLSA-N CC=O;C/C=C\C IMPPAT3_PHYID012171 CID_37153 1,10-Decanediol 1,10-decanediol CID_37153 ZINC000001758367 5I577UDK52 SCHEMBL27054 MolPort-001-779-926 OCCCCCCCCCCO OCCCCCCCCCCO InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2 FOTKYAAJKYLFFN-UHFFFAOYSA-N CO IMPPAT3_PHYID012172 CHEMSPIDER_23254780 5-Hexadecenal 5-hexadecenal CCCCCCCCCCC=CCCCC=O CCCCCCCCCCC=CCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h11-12,16H,2-10,13-15H2,1H3 XVWSFDAKJCLUGG-UHFFFAOYSA-N CC=O;CC=CC IMPPAT3_PHYID012173 CID_71395781 Dec-4-ene-1,9-diol 4-decene-1,9-diol CID_71395781 OCCCC=CCCCC(O)C OCCCC=CCCCCO)C InChI=1S/C10H20O2/c1-10(12)8-6-4-2-3-5-7-9-11/h2-3,10-12H,4-9H2,1H3 QLOVANJYSPBUGN-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID012174 CID_10997884 2-Allyl-4,5-dimethoxyphenol 4,5-dimethoxy-2-(2-propenyl)-phenol CID_10997884 CHEMBL1163202 ZINC000015119371 SCHEMBL13387030 MolPort-001-784-648 C=CCc1cc(OC)c(cc1O)OC C=CCcccOC))ccc6O)))OC InChI=1S/C11H14O3/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4,6-7,12H,1,5H2,2-3H3 IHAVVJBEVFMSES-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cO IMPPAT3_PHYID012175 CID_91750428 2-Methylene-6-methyl-5,7-octadien-1-ol 2-methylene-6-methyl-5,7-octadien-1-ol CID_91750428 OCC(=C)CC/C=C(/C=C)\C OCC=C)CC/C=C/C=C))\C InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,6,11H,1,3,5,7-8H2,2H3/b9-6+ YJNYPBDCLZOIMT-RMKNXTFCSA-N CO;C=C(C)C;C=C/C(C)=C/C IMPPAT3_PHYID012176 CID_21576541 Protobassic acid protobassic acid|Protobassic acid|protobassic acid(sapogenol) CID_21576541 CHEBI:73086 ZINC000096094925 SCHEMBL1048239 OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@@H]O)C[C@][C@H]6[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1 IDQVFXZQPGAVAM-YPRSBIJBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012177 CID_51136518 Mi-saponin B mi-saponins b CID_51136518 MolPort-019-937-114 OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@]3(C([C@]2(C)CO)C(O)C[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@H]O)C[C@]C[C@]6C)CO)))CO)C[C@@]C6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C63H102O31/c1-24-34(71)37(74)39(76)51(86-24)90-44-31(70)20-83-50(41(44)78)89-43-25(2)87-53(42(79)45(43)91-55-48(80)63(82,22-66)23-85-55)92-46-35(72)30(69)19-84-54(46)94-56(81)62-13-11-57(3,4)15-27(62)26-9-10-33-58(5)16-29(68)49(93-52-40(77)38(75)36(73)32(18-64)88-52)59(6,21-65)47(58)28(67)17-61(33,8)60(26,7)12-14-62/h9,24-25,27-55,64-80,82H,10-23H2,1-8H3/t24-,25+,27+,28?,29-,30+,31-,32-,33?,34-,35+,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47?,48+,49-,50+,51-,52+,53+,54+,55+,58-,59+,60-,61-,62+,63-/m1/s1 CSVOJBHLRRLOJX-WIZCFTSISA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C;CO[C@H](C)OC IMPPAT3_PHYID012178 CID_101088312 Mi-saponin C mi-saponin c|Mi-saponin C|3-o-β-d-glucopyranosyl-28-o- [3-o-α-l-rhamnopyranosyl-4-o-β-d-glucopyranosyl-β-d- xylopyranosyl(1→4)-α-l-rhamnopyranosyl(1→2)-α-l-arabinopyranosyl]-protobassic acid (mi-saponin c) CID_101088312 OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2[C@H](C)O[C@H]([C@H]([C@@H]2O)O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C64H104O32/c1-23-34(71)38(75)42(79)53(87-23)93-48-32(91-55-43(80)39(76)36(73)30(18-65)89-55)21-86-52(46(48)83)92-47-24(2)88-54(45(82)41(47)78)94-49-35(72)29(70)20-85-57(49)96-58(84)64-13-11-59(3,4)15-26(64)25-9-10-33-60(5)16-28(69)51(95-56-44(81)40(77)37(74)31(19-66)90-56)61(6,22-67)50(60)27(68)17-63(33,8)62(25,7)12-14-64/h9,23-24,26-57,65-83H,10-22H2,1-8H3/t23-,24-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,60+,61-,62+,63+,64-/m0/s1 MVARPWMMYRSKND-XBERWTDTSA-N CC(CC1CCCCC1CC1CCC(CC2CCC(CC3CCCCC3)C(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID012179 CID_54714264 Bassianin bassianin|bassianin (yielding bassic acid arabinose,glucose, rhamnose, xylose, protobassic acid)|bassianin (yielding bassic acid arabinose,glucose, rhamnose, xylose, protobassic acid) CID_54714264 CCC(/C=C(/C=C/C=C/C(=O)c1c(O)c(cn(c1=O)O)c1ccc(cc1)O)\C)C CCC/C=C/C=C/C=C/C=O)ccO)ccnc6=O))O)))cccccc6))O)))))))))))))\C)))C InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+ LJUJZTYMRBJWDZ-ZDNNFFFZSA-N CC1CCC(C2CCCCC2)CC1 OC1CCC(C2CCCCC2)CN1 O=c1ccc(-c2ccccc2)c[nH]1 cC(=O)/C=C/C=C/C(C)=C/C;cO;cn(O)c;c=O IMPPAT3_PHYID012180 CHEMSPIDER_10251988 Prosapogenol prosapogenol|Prosapogenol|prosapogenol OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@]3(C)CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@]4(C)CO)O)[C@@H]3CC([C@H]2O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@]C)CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H]%10O))C)C)))))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H68O13/c1-36(2)16-21-20-8-9-25-38(4)12-11-26(45)39(5,19-43)24(38)10-13-41(25,7)40(20,6)15-14-37(21,3)33(32(36)50)54-34-30(49)31(22(44)18-51-34)53-35-29(48)28(47)27(46)23(17-42)52-35/h8,21-35,42-50H,9-19H2,1-7H3/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,37+,38-,39+,40+,41+/m0/s1 QFLRMMVPMLLFFR-DRTCTCRNSA-N C1CCC(CC2CCCC(CC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)CC1 C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CCCCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID012181 CID_10387765 Walsurenol walsurenol|Walsurenol CID_10387765 ZINC000038731452 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22-,23+,24-,27+,28+,29+,30-/m0/s1 QGUINPSMSQXDMY-UBDXAWBSSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID012182 CID_101088311 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate mi-saponin b|3-o-β-d-glucopyranosyl-28-o [3-o-β-d-apio-d-furanosyl-4-o[α-l-rhamnopyranosyl (1→3)-β-d-xylopyranosyl-α-l-rhamnopyranosyl (1→2)-α-l-arabinopyranosyl]- protobassic acid (mi-saponin b)|Mi-saponin B CID_101088311 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)[C@H](O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C63H102O31/c1-24-34(71)37(74)39(76)51(86-24)90-44-31(70)20-83-50(41(44)78)89-43-25(2)87-53(42(79)45(43)91-55-48(80)63(82,22-66)23-85-55)92-46-35(72)30(69)19-84-54(46)94-56(81)62-13-11-57(3,4)15-27(62)26-9-10-33-58(5)16-29(68)49(93-52-40(77)38(75)36(73)32(18-64)88-52)59(6,21-65)47(58)28(67)17-61(33,8)60(26,7)12-14-62/h9,24-25,27-55,64-80,82H,10-23H2,1-8H3/t24-,25-,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,58+,59-,60+,61+,62-,63+/m0/s1 CSVOJBHLRRLOJX-VKRXJKJASA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID012183 CID_290489 2,5-Dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione bhogatin CID_290489 ZINC000001564774 CCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)C CCCCCCCCCC=CO)C=O)C=CC6=O))O))C InChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-10-12-15(19)13(17)11(2)14(18)16(12)20/h17,20H,3-10H2,1-2H3 STCQCMDMLGSSTG-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 CC1=C(O)C(=O)C(C)=C(O)C1=O IMPPAT3_PHYID012184 CAS_132679-85-7 Myricetin-3-arabinoside myricetin-3-arabinoside Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15-,17+,20-/m0/s1 SBEOEJNITMVWLK-KJCLSZHRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID012185 CID_5283475 2,3-Dipalmito-1-olein oleo-dipalmitin CID_5283475 RJG5P4898D SCHEMBL896319 MolPort-003-849-691 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCC))))))))))))))))))COC=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25- YHMDGPZOSGBQRH-QPLCGJKRSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID012186 CID_8981 2,2,4-Trimethyl-1,2-dihydroquinoline 1,2-dihydro-2,2,4-trimethylquinoline CID_8981 CHEMBL294154 ZINC000003874054 0553M374Q3 SCHEMBL44875 MolPort-000-873-486 CC1=CC(C)(C)Nc2c1cccc2 CC=CCC)C)Ncc6cccc6 InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 ZNRLMGFXSPUZNR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 C1=Cc2ccccc2NC1 cC(C)=CC;cNC IMPPAT3_PHYID012187 CID_70697914 Madhucoside B madhucosides b CID_70697914 CHEBI:66653 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@@H]([C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@]([C@H]3O)(O)CO)O)O)O)(C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@][C@H]5O))O)CO))))))))O))O)))))))O))))))))))))))C)C))))))))))O[C@H][C@@H]6O))C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1 GOCQBMDZEDNKSZ-RAJYQNHOSA-N CC(CC1CCCCC1CC1CCCC(CC2CCC(CC3CCCCC3)CC2CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CC(OC2OCC(OC3CCCCO3)CC2OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CC(OC2OCC(OC3CCCCO3)CC2OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID012188 CID_128958 Maesol maesol|Maesol CID_128958 COc1cc(CCCCCCCCCCCCc2cc(O)c(c(c2)OC)C)cc(c1C)O COcccCCCCCCCCCCCCcccO)ccc6)OC)))C)))))))))))))))))ccc6C))O InChI=1S/C28H42O4/c1-21-25(29)17-23(19-27(21)31-3)15-13-11-9-7-5-6-8-10-12-14-16-24-18-26(30)22(2)28(20-24)32-4/h17-20,29-30H,5-16H2,1-4H3 ZERGSFDWJKBKBQ-UHFFFAOYSA-N C(CCCCCCC1CCCCC1)CCCCCC1CCCCC1 C(CCCCCCC1CCCCC1)CCCCCC1CCCCC1 c1ccc(CCCCCCCCCCCCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID012189 CHEMSPIDER_4477537 Macrophyllin Macrophyllin COc1ccc(c(c1)O)Cc1c(OC)c(OC)c(c2c1OC(CC2=O)c1ccccc1)O COcccccc6)O))CccOC))cOC))ccc6OCCC6=O)))cccccc6))))))))))O InChI=1S/C25H24O7/c1-29-16-10-9-15(18(26)12-16)11-17-23-21(22(28)25(31-3)24(17)30-2)19(27)13-20(32-23)14-7-5-4-6-8-14/h4-10,12,20,26,28H,11,13H2,1-3H3 NXQXXNMFWZSKBH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CCCC12 O=C1CC(c2ccccc2)Oc2c(Cc3ccccc3)cccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID012190 CID_161861 4-(2-(Dimethylamino)ethyl)-2-methoxyphenol magnosprengerine|Magnosprengerine CID_161861 QQ6H4OY7CC COc1cc(CCN(C)C)ccc1O COcccCCNC)C))))ccc6O InChI=1S/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3 SQKKYSLRUHVTFX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;CN(C)C IMPPAT3_PHYID012191 CID_160877 Salicifoline salicifoline|Salicifoline CID_160877 CHEBI:80899 ZINC000006068126 COc1ccc(cc1O)CC[N+](C)(C)C COcccccc6O)))CC[N+]C)C)C InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1 REIMFKRWHOKOHQ-UHFFFAOYSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;C[N+](C)(C)C IMPPAT3_PHYID012192 CID_442279 Micheliolide micheliolide CID_442279 CHEMBL449579 CHEBI:6922 ZINC000004098152 SCHEMBL18334099 MolPort-044-559-903 CC1=C2CC[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O CC=CCC[C@@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))C)O InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1 RDJAFOWISVMOJY-PWNZVWSESA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCC=C1CCCC12 CC(=C(C)C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID012193 CID_338659 Sequiterpene lactone 326 mono-and sequiterpenes CID_338659 CHEMBL1998628 CHEBI:173202 C=C1C(=O)OC2C1CC1(C)C(=O)CCC1(C(C2)C)O C=CC=O)OCC5CCC)C=O)CCC5CC%10)C))O InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3 JPWMRQZYTCWJHW-UHFFFAOYSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3CCC(=O)C3CC12 C=C1CCOC1=O;CC(=O)C;CO IMPPAT3_PHYID012194 CID_5380858 Costunolid constunolide|constunolide CID_5380858 ZINC000033848858 MolPort-044-561-229 C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C\CC1)/C C/C=C\[C@H]OC=O)C=C)[C@@H]5CC/C=C\CC\%13)))/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9+/t13-,14+/m0/s1 HRYLQFBHBWLLLL-GRFSRWIASA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 C/C(=C\C)C;C=C1CCOC1=O;C/C=C(/C)C IMPPAT3_PHYID012195 CID_75124192 (1S,2R,4R,7Z,11S,12S)-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one dihydroparthenolide CID_75124192 ZINC000169366793 C/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)[C@H](C)C(=O)O2 C/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC\%11))[C@H]C)C=O)O5 InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5-/t10-,11-,12-,13+,15+/m0/s1 GSVWPONNFJXHJL-MNPLZZEBSA-N CC1CC2CCCCCCC3CC3C2C1 OC1CC2CCCCCCC3OC3C2O1 O=C1CC2CCC=CCCC3OC3C2O1 C/C=C(/C)C;C[C@]1(C)O[C@@H]1C;COC(=O)C IMPPAT3_PHYID012196 CID_27470 3-Methylheptan-4-one 3-methyl-4-heptanone CID_27470 SCHEMBL105901 MolPort-006-121-574 CCCC(=O)C(CC)C CCCC=O)CCC))C InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3 NHIMSNHOEAVUKE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID012197 CID_5462912 9,12-Octadecadien-1-OL 9,12-octadecadienol CID_5462912 ZINC000005510446 SCHEMBL1301347 CCCCC/C=C/C/C=C/CCCCCCCCO CCCCC/C=C/C/C=C/CCCCCCCCO InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6+,10-9+ JXNPEDYJTDQORS-AVQMFFATSA-N C/C=C/C;CO IMPPAT3_PHYID012198 CID_69396 3-Methyl-1-nitrobutane 1-nitro-3-methylbutane|3-methyl-1-nitro-butane CID_69396 ZINC000001845911 2044IXU3WI SCHEMBL265274 MolPort-001-781-904 CC(CC[N+](=O)[O-])C CCCC[N+]=O)[O-]))))C InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 FEJLPMVSVDSKHJ-UHFFFAOYSA-N C[N+](=O)[O-] IMPPAT3_PHYID012199 CID_110664 Cycloionone 2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5h-1-benzopyran CID_110664 9Q35X5W89M SCHEMBL20319945 CC1=CC=C2C(O1)(C)CCCC2(C)C CC=CC=CCO6)C)CCCC6C)C InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3 KYOSLSFHZKIUEM-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=COC2CCCCC2=C1 CC1=CC=C(C)OC1 IMPPAT3_PHYID012200 CID_71341358 Quinoline, 5,6,7,8-tetrahydro-2,5,5-trimethyl- 2,5,5-trimethyl5,6,7,8-tetrahydro- quinoline CID_71341358 Cc1ccc2c(n1)CCCC2(C)C Ccccccn6)CCCC6C)C InChI=1S/C12H17N/c1-9-6-7-10-11(13-9)5-4-8-12(10,2)3/h6-7H,4-5,8H2,1-3H3 OVXXQJSURHNKSG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1cnc2c(c1)CCCC2 cnc IMPPAT3_PHYID012201 CID_90779 6-Methyl-5-hepten-2-one oxime 6-methyl-5-hepten-2-one oxime|6-methyl-5-hepten-2-one oxime (e+z,22) CID_90779 ON=C(CCC=C(C)C)C ON=CCCC=CC)C)))))C InChI=1S/C8H15NO/c1-7(2)5-4-6-8(3)9-10/h5,10H,4,6H2,1-3H3 UUTIAUFCXVFAOM-UHFFFAOYSA-N CC(C)=NO;CC=C(C)C IMPPAT3_PHYID012202 CID_3016055 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole 3-methyl-5-(2,6,6-trimethyl-cyclohex-1 -en-1-yl)-isoxazole CID_3016055 SCHEMBL10645189 Cc1noc(c1)C1=C(C)CCCC1(C)C Ccnocc5)C=CC)CCCC6C)C InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3 QVKQFCMMIVRMCV-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCNO2)CC1 C1=C(c2ccno2)CCCC1 cnoc;cC(=C(C)C)C IMPPAT3_PHYID012203 CID_13097902 Methyl 2-(ethylamino)benzoate methyl n-ethyl anthranilate CID_13097902 ZINC000008703121 SCHEMBL1903514 MolPort-000-877-131 CCNc1ccccc1C(=O)OC CCNcccccc6C=O)OC InChI=1S/C10H13NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h4-7,11H,3H2,1-2H3 BRBHQHMXEKVTRR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cNC IMPPAT3_PHYID012204 CID_539850 Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one 1,3,7,7-tetramethyl-2-oxabicyclo- [4.4.0] decan-9-one CID_539850 CHEBI:174073 O=C1CC(C)(C)C2C(C1)(C)OC(CC2)C O=CCCC)C)CCC6)C)OCCC6))C InChI=1S/C13H22O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h9,11H,5-8H2,1-4H3 VXIZSNZJQJVFMK-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCOC2C1 O=C1CCC2CCCOC2C1 CC(=O)C;COC IMPPAT3_PHYID012205 CID_5370125 6,10-Dimethylundeca-5,9-dien-2-ol (e)-6,10-dimethyl-5,9- undecadien-2-ol CID_5370125 CHEMBL24466 SCHEMBL2495543 MolPort-000-696-427 CC(CC/C=C(/CCC=C(C)C)\C)O CCCC/C=C/CCC=CC)C)))))\C)))))O InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9,13-14H,5-6,8,10H2,1-4H3/b12-9+ LYFDNQZGOHRKNK-FMIVXFBMSA-N C/C=C(/C)C;CC=C(C)C;CO IMPPAT3_PHYID012206 CID_5323652 Methyl tiglate methyl tiglate CID_5323652 CHEMBL55121 ZINC000012358698 SCHEMBL306388 MolPort-003-960-193 COC(=O)/C(=C/C)/C COC=O)/C=C/C))/C InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+ YYJWBYNQJLBIGS-SNAWJCMRSA-N C/C=C(\C)C(=O)OC IMPPAT3_PHYID012207 CID_13026600 Ethyl 2-hydroxy-3-methylpentanoate ethyl 2-hydroxy-3- methylvalerate CID_13026600 CHEBI:173698 B476ID66GF SCHEMBL8065451 CCOC(=O)C(C(CC)C)O CCOC=O)CCCC))C))O InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3 TXLBCYISDOYPIH-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID012208 CID_5352838 (5Z)-Oct-5-EN-1-YL acetate (z)-5-octenyl acetate CID_5352838 ZINC000014616890 Y3L7K2K8JQ SCHEMBL8138710 CC/C=C\CCCCOC(=O)C CC/C=C\CCCCOC=O)C InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h4-5H,3,6-9H2,1-2H3/b5-4- NBYQSRDPBAVRDT-PLNGDYQASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID012209 CID_5363389 cis-6-Nonenyl Acetate (z)-6-nonenyl acetate CID_5363389 ZINC000033839808 F422N6Z0L0 SCHEMBL3754151 CC/C=C\CCCCCOC(=O)C CC/C=C\CCCCCOC=O)C InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5H,3,6-10H2,1-2H3/b5-4- DFRXMRZQBMFKMI-PLNGDYQASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID012210 CID_31219 Benzyl propionate benzyl propanate|benzyl propionate CID_31219 CHEMBL3185609 ZINC000000394884 307DN1208L SCHEMBL111605 MolPort-003-912-931 CCC(=O)OCc1ccccc1 CCC=O)OCcccccc6 InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 VHOMAPWVLKRQAZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID012211 CID_102487517 (Z)-3-Hexenoic acid benzyl ester benzyl (z)-3-hexenoate CID_102487517 CC/C=C\CC(=O)OCc1ccccc1 CC/C=C\CC=O)OCcccccc6 InChI=1S/C13H16O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h3-9H,2,10-11H2,1H3/b5-3- FZMSRPFXFCMZKW-HYXAFXHYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;COC(C)=O IMPPAT3_PHYID012212 CID_61010 3-Phenylpropyl formate phenylpropyl formate CID_61010 ZINC000001687374 6R8500G08Y SCHEMBL27373 O=COCCCc1ccccc1 O=COCCCcccccc6 InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2 AMHRXSOVSAQOKL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC=O IMPPAT3_PHYID012213 CID_5355855 Cinnamyl isovalerate cinnamyl isovalerate CID_5355855 CHEMBL4162391 ZINC000001677811 5JHK9Y2XRM SCHEMBL382511 MolPort-003-959-985 CC(CC(=O)OC/C=C/c1ccccc1)C CCCC=O)OC/C=C/cccccc6))))))))))))C InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+ FOCMOGKCPPTERB-RMKNXTFCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;c/C=C/C IMPPAT3_PHYID012214 CID_5367766 Cinnamyl 2-methylcrotonate cinnamyl tiglate CID_5367766 SCHEMBL873963 C/C=C(/C(=O)OC/C=C/c1ccccc1)\C C/C=C/C=O)OC/C=C/cccccc6)))))))))))\C InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+ KRNURAJANZKGQN-IBIBRXRCSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C(=O)OC;c/C=C/C IMPPAT3_PHYID012215 CID_262942 Methyl 5-phenylvalerate methyl 5-phenylvalerate CID_262942 ZINC000001627112 SCHEMBL117432 MolPort-005-939-570 COC(=O)CCCCc1ccccc1 COC=O)CCCCcccccc6 InChI=1S/C12H16O2/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3 BNNWLDUOVGYRLY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID012216 CID_17623 Methyl N-acetylanthranilate methyl n-acetyl anthranilate CID_17623 CHEBI:165203 ZINC000000144268 738C69YF2O SCHEMBL1640485 MolPort-000-558-609 COC(=O)c1ccccc1NC(=O)C COC=O)cccccc6NC=O)C InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12) UYQKZKVNYKOXHG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cNC(C)=O IMPPAT3_PHYID012217 CID_12801409 2-Methyl-1-nitrobutane 2-methyl-1-nitro-butane CID_12801409 SCHEMBL264872 [O-][N+](=O)CC(CC)C [O-][N+]=O)CCCC))C InChI=1S/C5H11NO2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3 NAURQXSCQKYEIC-UHFFFAOYSA-N C[N+](=O)[O-] IMPPAT3_PHYID012218 CID_138959 N-octan-3-ylidenehydroxylamine 3-octanone oxime CID_138959 CCCCCC(=NO)CC CCCCCC=NO))CC InChI=1S/C8H17NO/c1-3-5-6-7-8(4-2)9-10/h10H,3-7H2,1-2H3 ODXYAIIKLLODAU-UHFFFAOYSA-N CC(C)=NO IMPPAT3_PHYID012219 CID_13085560 2-Nonanone oxime 2-nonanone oxime|2-nonanone oxime CID_13085560 CCCCCCC/C(=N/O)/C CCCCCCC/C=N/O))/C InChI=1S/C9H19NO/c1-3-4-5-6-7-8-9(2)10-11/h11H,3-8H2,1-2H3/b10-9+ HHONKRXRGXJUCW-MDZDMXLPSA-N C/C(C)=N/O IMPPAT3_PHYID012220 CID_31286 Octanenitrile octanonitrile CID_31286 CHEMBL3183772 ZINC000001686986 D6646V87PY SCHEMBL441 MolPort-001-783-812 CCCCCCCC#N CCCCCCCC#N InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3 YSIMAPNUZAVQER-UHFFFAOYSA-N CC#N IMPPAT3_PHYID012221 CID_64678 Tetradecanenitrile tetradecanonitrile CID_64678 ZINC000001587694 SCHEMBL1003191 CCCCCCCCCCCCCC#N CCCCCCCCCCCCCC#N InChI=1S/C14H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3 MLRCLPRHEOPXLL-UHFFFAOYSA-N CC#N IMPPAT3_PHYID012222 CID_12597 Isosorbide isosorbide CID_12597 CHEMBL1200660 CHEBI:6060 ZINC000018284778 WXR179L51S SCHEMBL15495 MolPort-000-812-960 O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O O[C@@H]CO[C@H][C@@H]5OC[C@@H]5O InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 KLDXJTOLSGUMSJ-JGWLITMVSA-N C1CC2CCCC2C1 C1CC2OCCC2O1 C1CC2OCCC2O1 CO;COC IMPPAT3_PHYID012223 CID_18302 1,2,4-Butanetriol 1,2,4-butanetriol CID_18302 CHEMBL1356759 CHEBI:88063 NK798C370H SCHEMBL29798 MolPort-002-501-607 OCCC(CO)O OCCCCO))O InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 ARXKVVRQIIOZGF-UHFFFAOYSA-N CO IMPPAT3_PHYID012224 CID_5319198 Magnograndiolide magnograndiolide|Magnograndiolide CID_5319198 CHEMBL2206436 ZINC000033832388 SCHEMBL18334098 O=C1O[C@H]2[C@H](C1=C)CC[C@@]([C@H]1[C@@H]2[C@](C)(O)CC1)(C)O O=CO[C@H][C@H]C5=C))CC[C@@][C@H][C@@H]7[C@]C)O)CC5)))))C)O InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1 VHFXPBHLQOPQHJ-ABBQYLIMSA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCCC1CCCC12 C=C1CCOC1=O;CO IMPPAT3_PHYID012225 CID_101630461 Melampomagnolide A melampomagnolide a|Melampomagnolide A CID_101630461 OC[C@@]12CC[C@@H]3[C@@H](/C=C(\CC[C@H]2O1)/C)OC(=O)C3=C OC[C@]CC[C@@H][C@@H]/C=C\CC[C@H]%10O%11))))/C)))OC=O)C5=C InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7-/t11-,12+,13+,15+/m0/s1 KDQGMEXTUQAXLS-OHELNNHVSA-N CC1CC2CCCCC3CC3CCC2C1C CC1C(O)OC2CCCCC3OC3CCC21 C=C1C(=O)OC2C=CCCC3OC3CCC12 CO;C[C@H]1O[C@@]1(C)C;C/C(C)=C\C;C=C1CCOC1=O IMPPAT3_PHYID012226 CID_52918137 Melampomagnolide B melampomagnolide b|Melampomagnolide B CID_52918137 CHEMBL1672878 ZINC000169344000 SCHEMBL16229963 OC/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 OC/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H]CC\%11))C=C)C=O)O5 InChI=1S/C15H20O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,11-13,16H,1,3,5-8H2,2H3/b10-4+/t11-,12-,13+,15+/m0/s1 BAURYGOYSLZFPX-ZVSUPFEUSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 CO;C/C=C(/C)C;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID012227 CID_443024 Acanthoside B acanthoside b CID_443024 CHEMBL1077080 CHEBI:28603 ZINC000004098934 SCHEMBL20853420 MolPort-001-740-540 OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1 WEKCEGQSIIQPAQ-IRBNZIFYSA-N C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1 C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1 c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1 CO;cOC;cO;cO[C@@H](C)OC;COC IMPPAT3_PHYID012228 CID_72303 Honokiol honokiol CID_72303 CHEMBL16901 CHEBI:5759 ZINC000000001536 11513CCO0N SCHEMBL133034 MolPort-002-507-432 C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O C=CCcccccc6)cccccc6)CC=C))))O))))))O InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 FVYXIJYOAGAUQK-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 C=CC;cO IMPPAT3_PHYID012229 CID_5319199 [5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone magnolenin c CID_5319199 OCC1C(OCC1C(=O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCCCOCC5C=O)cccOC))ccc6)OC)))O)))))))))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1 KGPZPQVOOMBQIF-RANQGIQDSA-N CC(C1CCCCC1)C1CCC(C2CCC(CC3CCCCC3)CC2)C1 OC(C1CCCCC1)C1COC(C2CCC(OC3CCCCO3)CC2)C1 O=C(c1ccccc1)C1COC(c2ccc(OC3CCCCO3)cc2)C1 CO;cO[C@@H](C)OC;COC;cC(C)=O;cOC;cO IMPPAT3_PHYID012230 CID_5477035 Magnolidin magnolidin|Magnolidin CID_5477035 OC1C(OCCc2ccc(c(c2)O)O)OC(C(C1OC1OC(C)C(C(C1O)O)O)O)COC1OC(C)C(C(C1O)O)O.OC(=O)/C=C/c1ccc(c(c1)O)O OCCOCCcccccc6)O))O))))))))OCCC6OCOCC)CCC6O))O))O)))))))O))COCOCC)CCC6O))O))O.OC=O)/C=C/cccccc6)O))O InChI=1S/C26H40O16.C9H8O4/c1-9-15(29)18(32)20(34)24(39-9)38-8-14-17(31)23(42-26-21(35)19(33)16(30)10(2)40-26)22(36)25(41-14)37-6-5-11-3-4-12(27)13(28)7-11;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h3-4,7,9-10,14-36H,5-6,8H2,1-2H3;1-5,10-11H,(H,12,13)/b;4-2+ NGCYQXCANCVPJY-QGLCECKVSA-N CO;COC(C)OC;cO;c/C=C/C(=O)O IMPPAT3_PHYID012231 CID_101967013 (1S,2R,4R,7R,11S)-7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one peroxyparthenolide CID_101967013 OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CCC1=C)C(=C)C(=O)O2 OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H]CCC%11=C))))C=C)C=O)O5 InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 LVTLWUXRARHGCA-GGAZOKNXSA-N CC1CCCC2CC2C2CC(C)C(C)C2CC1 CC1CCCC2OC2C2OC(O)C(C)C2CC1 C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1 COO;C[C@]1(C)O[C@@H]1C;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID012232 CID_5281847 Rottlerin kamalin ii|rottlerin|Rottlerin|kamalin CID_5281847 CHEMBL34241 CHEBI:8899 ZINC000003874886 E29LP3ZMUH SCHEMBL148175 MolPort-003-959-457 O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1 O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ DEZFNHCVIZBHBI-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 c/C=C/C(c)=O;cO;cC(C)=O;cOC;cC=CC IMPPAT3_PHYID012233 CID_71364384 Methyl tetradeca-2,4-dienoate methyl tetradecadienoate CID_71364384 CCCCCCCCCC=CC=CC(=O)OC CCCCCCCCCC=CC=CC=O)OC InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h11-14H,3-10H2,1-2H3 WBVDAGWICYRIQQ-UHFFFAOYSA-N CC=CC=CC(=O)OC IMPPAT3_PHYID012234 CID_14176610 (2Z)-2-Tetradecenoic acid methyl ester methyl tetradecenoate CID_14176610 SCHEMBL11059752 CCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCC/C=C/C=O)OC InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h13-14H,3-12H2,1-2H3/b14-13+ CKTWGIPZKUEHIY-BUHFOSPRSA-N C/C=C/C(=O)OC IMPPAT3_PHYID012235 CID_229888 Phenethyl octanoate phenylethyl octanoate|2-phenyl ethyl-n-octanoate CID_229888 CHEBI:171699 ZINC000001608733 89J4RI53EZ SCHEMBL873938 CCCCCCCC(=O)OCCc1ccccc1 CCCCCCCC=O)OCCcccccc6 InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 ASETYIALRXDVDF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID012236 CHEMSPIDER_16738154 Michelanugine Michelanugine COc1ccc2-c3c4[C@@H]([C@@H](c2c1)O)NCCc4cc1c3OCO1 COcccc-cc[C@@H][C@@H]c6c%10))O))NCCc6ccc%10OCO5 InChI=1S/C18H17NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-3,6-7,16-17,19-20H,4-5,8H2,1H3/t16-,17+/m0/s1 FNIMTHKEVAWLQL-DLBZAZTESA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CO;CNC;c1cOCO1 IMPPAT3_PHYID012237 CID_101241953 11,13-Dehydrolanuginolide 11,13-dehydrolanuginolide CID_101241953 CC(=O)O[C@H]1C/C(=C\CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C CC=O)O[C@H]C/C=C\CC[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))/C InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6-/t12-,13+,14-,15+,17+/m0/s1 ODYJJNFWFYUXSS-CHUBONQASA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 CC(=O)OC;C/C=C(/C)C;C[C@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID012238 CID_5280802 Sinapaldehyde sinapaldehyde|sinapicaldehyde|sinapyl aldehyde|Sinapaldehyde|sinapic aldehyde CID_5280802 CHEMBL225067 CHEBI:27949 ZINC000001530242 SCHEMBL197270 MolPort-001-741-244 COc1cc(/C=C/C=O)cc(c1O)OC COccc/C=C/C=O))))ccc6O))OC InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ CDICDSOGTRCHMG-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C=O;cO IMPPAT3_PHYID012239 CID_325601 (3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan (-)-eudesmin CID_325601 CHEMBL523743 ZINC000005493040 SCHEMBL167340 MolPort-044-726-385 COc1cc(ccc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)OC COcccccc6OC)))))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OC)))OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1 PEUUVVGQIVMSAW-DJDZNOHASA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID012240 CID_42607682 3'-Prenylrubranine 3’-prenylrubranine|3'-prenylrubranine CID_42607682 ZINC000102943711 CC(=CCc1c(O)c(C(=O)/C=C/c2ccccc2)c2c3c1O[C@]1(C)CC[C@@H]([C@@H]3C1)C(O2)(C)C)C CC=CCccO)cC=O)/C=C/cccccc6)))))))))ccc6O[C@]C)CC[C@@H][C@@H]8C6))CO%10)C)C)))))))))))))))C InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22-,30+/m0/s1 FYCUILMSDSLIGD-NLBJBFNFSA-N CC(CCC1CCCCC1)C1CCC2CC3CCC4CCC1C2C4C3 OC(CCC1CCCCC1)C1CCC2OC3CCC4COC1C2C4C3 O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2 CC=C(C)C;cO;c/C=C/C(c)=O;cOC IMPPAT3_PHYID012241 CHEMSPIDER_24820965 Isoallorottlerin Isoallorottlerin|isoallorottlerin O=C1CC(Oc2c1c(O)c1c(c2Cc2c(O)c(C)c(c(c2O)C(=O)C)O)OC(C=C1)(C)C)c1ccccc1 O=CCCOcc6cO)ccc6CccO)cC)ccc6O))C=O)C)))O)))))))OCC=C6))C)C)))))))))cccccc6 InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-28-17(10-11-30(3,4)38-28)26(35)23-20(32)13-21(37-29(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3 AKTBFFHJRRKAMX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CC1CCCCC1C2CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC1CCCOC1C2CC1CCCCC1 O=C1CC(c2ccccc2)Oc2c1cc1c(c2Cc2ccccc2)OCC=C1 cC(=O)C;cOC;cO;cC(C)=O;cC=CC IMPPAT3_PHYID012242 CID_5318656 6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one isorottlerin|isorottlerin CID_5318656 CHEMBL4450525 O=C1CC(Oc2c1c1OC(C)(C)C=Cc1c(c2Cc1c(O)c(C)c(c(c1O)C(=O)C)O)O)c1ccccc1 O=CCCOcc6cOCC)C)C=Cc6cc%10CccO)cC)ccc6O))C=O)C)))O)))))))O)))))))))))cccccc6 InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3 ZMESDDISZUDKEI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC3CCCCC3C12 OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CC3CCCOC3C12 O=C1CC(c2ccccc2)Oc2c(Cc3ccccc3)cc3c(c21)OCC=C3 cC(=O)C;cOC;cC=CC;cO;cC(C)=O IMPPAT3_PHYID012243 CID_5282915 18-Hydroxyoctadecanoic acid 18-hydroxy stearic acid|18-hydroxy-octadecanoic-acid|18-hydroxy-octadecenoic-acid|18-hydroxy stearic acid|18-hydroxyoctadecanoic acid CID_5282915 CHEBI:79182 CCR5P6ICT2 SCHEMBL16113 MolPort-046-782-722 OCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21) VLHZUYUOEGBBJB-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID012244 CID_5316826 3,4-Dihydroxyrottlerin 3,4-dihydroxy rottlerin CID_5316826 ZINC000059773522 O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6)O))O InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+ LXWIYZXWHIMUOX-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 c/C=C/C(c)=O;cO;cC(C)=O;cOC;cC=CC IMPPAT3_PHYID012245 CID_5318333 4-Hydroxyrottlerin 4-hydroxy-rottlerin CID_5318333 CHEMBL4579571 ZINC000059773470 Oc1ccc(cc1)/C=C/C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O Occcccc6))/C=C/C=O)ccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+ VBFAFCWNQAXIRN-JXMROGBWSA-N CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 cO;cOC;cC=CC;c/C=C/C(c)=O;cC(C)=O IMPPAT3_PHYID012246 CID_14188388 5,7-Dihydroxy-6-methyl-8-prenylflavanone 5,7-dihydroxy-6-methyl-8-prenyl flavanone CID_14188388 CC(=CCc1c2OC(CC(=O)c2c(c(c1O)C)O)c1ccccc1)C CC=CCccOCCC=O)c6ccc%10O))C))O)))))cccccc6))))))))))))C InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)20(24)18-16(22)11-17(25-21(15)18)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3 CVIONCVYSLKMFU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cOC;cC(=O)C;cO IMPPAT3_PHYID012247 CAS_1204607-09-9 Kamalin I kamalin i Fc1ccc(cc1)c1ccc(cn1)NC(=NCCCCN1CCCCC1)O Fcccccc6))cccccn6))NC=NCCCCNCCCCC6)))))))))))O InChI=1S/C21H27FN4O/c22-18-8-6-17(7-9-18)20-11-10-19(16-24-20)25-21(27)23-12-2-5-15-26-13-3-1-4-14-26/h6-11,16H,1-5,12-15H2,(H2,23,25,27) LMGUUVWYFJIKCD-UHFFFAOYSA-N C(CCCC1CCCCC1)CCCC1CCC(C2CCCCC2)CC1 C1CCC(C2CCC(NCNCCCCN3CCCCC3)CN2)CC1 C(=NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1 cF;cnc;cNC(O)=NC;CN(C)C IMPPAT3_PHYID012248 CID_101699634 Coroglaucigenin 3-rhamnoside coroglaucigenin rhamnoside CID_101699634 OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@]CC[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26?,27+,28+,29-/m0/s1 WPVGSIBYLZQSIK-UCOBBHHQSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;COC(C)OC IMPPAT3_PHYID012249 CID_12302397 Corotoxigenin corotoxigenin|corotoxigenin CID_12302397 ZINC000031357251 SCHEMBL21578191 O=C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O O=C[C@]CC[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 JNTNUSUPTSNMNJ-AULARHRYSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID012250 CID_14188384 Mallotus A mallotus-a CID_14188384 ZINC000014585796 O=C(c1c(O)c(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 O=CccO)cO)ccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6 InChI=1S/C20H18O5/c1-20(2)11-10-13-16(22)15(17(23)18(24)19(13)25-20)14(21)9-8-12-6-4-3-5-7-12/h3-11,22-24H,1-2H3/b9-8+ FABXIJPMRMBJEW-CMDGGOBGSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 c/C=C/C(c)=O;cO;cC=CC;cOC IMPPAT3_PHYID012251 CID_14188385 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone 2',4'-dihydroxy-6'-methoxy-3'-prenylchalcone|2',4'-dihydroxy-6'-methoxy-3'-prenylchcone CID_14188385 ZINC000014819175 COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)CC=C(C)C COcccO)ccc6C=O)/C=C/cccccc6))))))))))O))CC=CC)C InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+ GAIPTWIUKUYUNA-ZRDIBKRKSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;CC=C(C)C IMPPAT3_PHYID012252 CID_5282949 18-hydroxy-9Z,11E,13E-octadecatrienoic acid alpha-kamlolenic acid CID_5282949 ZINC000033820367 OCCCC/C=C/C=C/C=C\CCCCCCCC(=O)O OCCCC/C=C/C=C/C=C\CCCCCCCC=O)O InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1-,5-3+,9-7+ YPHQMIRXEFDOQM-ALXQIFAGSA-N CO;C/C=C\C=C\C=C\C;CC(=O)O IMPPAT3_PHYID012253 CID_5282950 beta-Kamlolenic acid beta-kamlolenic acid CID_5282950 SCHEMBL5414634 OCCCC/C=C/C=C/C=C/CCCCCCCC(=O)O OCCCC/C=C/C=C/C=C/CCCCCCCC=O)O InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21)/b2-1+,5-3+,9-7+ YPHQMIRXEFDOQM-KERFEQBRSA-N CO;C/C=C/C=C/C=C/C;CC(=O)O IMPPAT3_PHYID012254 CID_69851 1-Methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile nudiflorine|Nudiflorine|nudiflorine(1-methyl-5-cyano-2-pyridone) CID_69851 ZINC000001845712 SCHEMBL12909926 MolPort-022-365-822 N#Cc1ccc(=O)n(c1)C N#Ccccc=O)nc6)C InChI=1S/C7H6N2O/c1-9-5-6(4-8)2-3-7(9)10/h2-3,5H,1H3 XICDFLICODYZJE-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCN1 O=c1cccc[nH]1 cC#N;c=O;cn(C)c IMPPAT3_PHYID012255 CID_303840 1-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile 1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile|ricinidine CID_303840 ZINC000001733152 SCHEMBL1201357 MolPort-008-750-989 N#Cc1cccn(c1=O)C N#Cccccnc6=O))C InChI=1S/C7H6N2O/c1-9-4-2-3-6(5-8)7(9)10/h2-4H,1H3 FGNXJXOLWUDCCB-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCN1 O=c1cccc[nH]1 cC#N;c=O;cn(C)c IMPPAT3_PHYID012256 CID_21638449 Trewiasine trewiasine|Trewiasine CID_21638449 CHEMBL506955 SCHEMBL2228849 COC1/C(=C/C=C/[C@@H](OC)[C@]2(O)NC(=O)O[C@@H](C2)[C@H]([C@H]2[C@@]([C@H](CC(=O)N(c3cc1cc(OC)c3Cl)C)OC(=O)[C@@H](N(C(=O)C(C)C)C)C)(C)O2)C)/C COC/C=C/C=C/[C@@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccOC))c6Cl)))))))C))))OC=O)[C@@H]NC=O)CC)C)))C))C)))))C)O3)))C)))))))))))/C InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27-,28+,31?,32+,36+,37+/m1/s1 GNTFDQQBHGBGMN-LZRKRAQISA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(C)=C/C=C/C;C[C@@]1(O)CCOC(=O)N1;C[C@@]1(C)O[C@H]1C;cN(C)C(=O)C;cOC;cCl;COC(C)=O;CC(=O)N(C)C IMPPAT3_PHYID012257 CID_44559318 Colubrinol colubrinol CID_44559318 CHEMBL444774 CO[C@@H]1/C=C/C=C(\C)/C(O)c2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)C(C)C)C)C)C)Cl CO[C@@H]/C=C/C=C\C)/CO)cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)[C@@H]NC=O)CC)C)))C))C)))))))C)))Cl InChI=1S/C36H50ClN3O11/c1-18(2)32(43)39(7)21(5)33(44)50-27-16-28(41)40(8)23-14-22(15-24(47-9)29(23)37)30(42)19(3)12-11-13-26(48-10)36(46)17-25(49-34(45)38-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,42,46H,16-17H2,1-10H3,(H,38,45)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30?,31+,35+,36+/m1/s1 CJFMMFRLGXTVGK-CLIJUWRQSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(=C\C=C\C)C;CO;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;COC(C)=O;CC(=O)N(C)C;cCl IMPPAT3_PHYID012258 CID_21638448 Dehydrotrewiasine dehydrotrewiasine|Dehydrotrewiasine CID_21638448 CHEMBL506054 SCHEMBL11125920 COC1/C(=C/C=C/[C@@H](OC)[C@]2(O)NC(=O)O[C@@H](C2)[C@H]([C@H]2[C@@]([C@H](CC(=O)N(c3cc1cc(OC)c3Cl)C)OC(=O)[C@@H](N(C(=O)C(=C)C)C)C)(C)O2)C)/C COC/C=C/C=C/[C@@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccOC))c6Cl)))))))C))))OC=O)[C@@H]NC=O)C=C)C)))C))C)))))C)O3)))C)))))))))))/C InChI=1S/C37H50ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,21-22,26-28,31-32,46H,1,17-18H2,2-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27-,28+,31?,32+,36+,37+/m1/s1 SYEBRFJSVSBINL-LZRKRAQISA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(C)=C/C=C/C;C[C@@]1(O)CCOC(=O)N1;C[C@@]1(C)O[C@H]1C;cN(C)C(=O)C;cOC;cCl;COC(C)=O;C=C(C)C(=O)N(C)C IMPPAT3_PHYID012259 CID_44559312 Demethyltrewiasine demethyltrewiasine CID_44559312 CHEMBL452377 COC1/C(=C/C=C/[C@@H](OC)[C@]2(O)NC(=O)O[C@@H](C2)[C@H]([C@H]2[C@@]([C@H](CC(=O)N(c3cc1cc(OC)c3Cl)C)OC(=O)[C@@H](NC(=O)C(C)C)C)(C)O2)C)/C COC/C=C/C=C/[C@@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccOC))c6Cl)))))))C))))OC=O)[C@@H]NC=O)CC)C))))C)))))C)O3)))C)))))))))))/C InChI=1S/C36H50ClN3O11/c1-18(2)32(42)38-21(5)33(43)50-27-16-28(41)40(7)23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,42)(H,39,44)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30?,31+,35+,36+/m1/s1 ZOEMEKDIPYTCFY-CLIJUWRQSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(C)=C/C=C/C;C[C@@]1(O)CCOC(=O)N1;C[C@@]1(C)O[C@H]1C;cN(C)C(=O)C;cOC;cCl;COC(C)=O;CC(=O)NC IMPPAT3_PHYID012260 CID_44559316 10-Epitrewiasine Epitrewiasine, 10- CID_44559316 CHEMBL510998 COC1/C(=C/C=C/[C@H](OC)[C@]2(O)NC(=O)O[C@@H](C2)[C@H]([C@H]2[C@@]([C@H](CC(=O)N(c3cc1cc(OC)c3Cl)C)OC(=O)[C@@H](N(C(=O)C(C)C)C)C)(C)O2)C)/C COC/C=C/C=C/[C@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccOC))c6Cl)))))))C))))OC=O)[C@@H]NC=O)CC)C)))C))C)))))C)O3)))C)))))))))))/C InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27+,28+,31?,32+,36+,37+/m1/s1 GNTFDQQBHGBGMN-SVKFYDQHSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(C)=C/C=C/C;C[C@@]1(O)CCOC(=O)N1;C[C@@]1(C)O[C@H]1C;cN(C)C(=O)C;cOC;cCl;COC(C)=O;CC(=O)N(C)C IMPPAT3_PHYID012261 CID_5477781 Treflorine, 3'-methyl-6'-oxo n-methyltrenudone CID_5477781 COC1/C=C\C=C(\C)/C(OC)c2cc(OC)c(c(c2)N2C(=O)CC(C3(C(C(C4CC1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)N(C)C(=O)C(C(=O)C2)(C)O)Cl COC/C=C\C=C\C)/COC))cccOC))ccc6)NC=O)CCCCCCCC%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC)C=O)CC=O)C%12))C)O))))))))))))Cl InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11- AAJDLBBDZUKPEN-QGZZTLNLSA-N CC1CCC(C)CC2CC(C)C(CC(C)C1)C1CCCC(CCCCCCC3CC(C)CC(C3)CC3CC23)C1 OC1CC(O)NCC(O)OC2CC(O)N(C1)C1CCCC(CCCCCCC3CC(CC4OC24)OC(O)N3)C1 O=C1CC(=O)NCC(=O)OC2CC(=O)N(C1)c1cccc(c1)CC=CC=CCC1CC(CC3OC23)OC(=O)N1 COC;C/C=C\C=C(\C)C;cOC;cN(C)C(=O)C;CC1OC1(C)C;CC1(O)CCOC(=O)N1;COC(=O)C;CC(=O)N(C)C;CC(=O)C;CO;cCl IMPPAT3_PHYID012262 CID_44559317 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate nortrewiasine CID_44559317 CHEMBL447805 COC1/C(=C/C=C/[C@@H](OC)[C@]2(O)NC(=O)O[C@@H](C2)[C@H]([C@H]2[C@@]([C@H](CC(=O)Nc3cc1cc(c3Cl)OC)OC(=O)[C@@H](N(C(=O)C(C)C)C)C)(C)O2)C)/C COC/C=C/C=C/[C@@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccc6Cl))OC))))))))))OC=O)[C@@H]NC=O)CC)C)))C))C)))))C)O3)))C)))))))))))/C InChI=1S/C36H50ClN3O11/c1-18(2)32(42)40(7)21(5)33(43)50-27-16-28(41)38-23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,41)(H,39,44)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30?,31+,35+,36+/m1/s1 PZDXJLHGUHZVRF-CLIJUWRQSA-N CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 COC;C/C(C)=C/C=C/C;C[C@@]1(O)CCOC(=O)N1;C[C@@]1(C)O[C@H]1C;cNC(=O)C;cCl;cOC;COC(C)=O;CC(=O)N(C)C IMPPAT3_PHYID012263 CID_44559313 Treflorine treflorine CID_44559313 CHEMBL498993 CO[C@@H]1/C=C/C=C(\C)/C(OC)c2cc(OC)c(c(c2)N2C(=O)C[C@@H]([C@]3([C@H]([C@@H]([C@@H]4C[C@@]1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)NC(=O)C(CC2)(C)O)Cl CO[C@@H]/C=C/C=C\C)/COC))cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC=O)CCC%12))C)O))))))))))))Cl InChI=1S/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9+,18-10+/t19-,20?,24+,25-,26+,29?,30+,34?,35+,36+/m1/s1 HJMFGZLTPOZCFX-YPLICZGMSA-N CC1CCCC2C(C)CC(CC(C)CC1)C1CC1CC1CC(C)CC(CCCCCCC3CCCC2C3)C1 OC1CCCN2C(O)CC(OC(O)CN1)C1OC1CC1CC(CCCCCCC3CCCC2C3)NC(O)O1 O=C1CCCN2C(=O)CC(OC(=O)CN1)C1OC1CC1CC(CC=CC=CCc3cccc2c3)NC(=O)O1 COC;C/C(=C\C=C\C)C;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;CC(=O)OC;CNC(=O)C;CO;cCl IMPPAT3_PHYID012264 CID_44559314 (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,24,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone trenudine CID_44559314 CHEMBL502969 CO[C@@H]1/C=C/C=C(\C)/C(OC)c2cc(OC)c(c(c2)N2C(=O)C[C@@H]([C@]3([C@H]([C@@H]([C@@H]4C[C@@]1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)NC(=O)C(C(C2)O)(C)O)Cl CO[C@@H]/C=C/C=C\C)/COC))cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC=O)CCC%12)O))C)O))))))))))))Cl InChI=1S/C36H48ClN3O13/c1-17-10-9-11-25(49-7)36(47)15-23(51-33(45)39-36)18(2)30-35(5,53-30)26-14-27(42)40(21-12-20(29(17)50-8)13-22(48-6)28(21)37)16-24(41)34(4,46)32(44)38-19(3)31(43)52-26/h9-13,18-19,23-26,29-30,41,46-47H,14-16H2,1-8H3,(H,38,44)(H,39,45)/b11-9+,17-10+/t18-,19?,23+,24?,25-,26+,29?,30+,34?,35+,36+/m1/s1 SEGCAWMBEYYQNG-ASTJGFRCSA-N CC1CCCC2C(C)CC(CC(C)CC1)C1CC1CC1CC(C)CC(CCCCCCC3CCCC2C3)C1 OC1CCCN2C(O)CC(OC(O)CN1)C1OC1CC1CC(CCCCCCC3CCCC2C3)NC(O)O1 O=C1CCCN2C(=O)CC(OC(=O)CN1)C1OC1CC1CC(CC=CC=CCc3cccc2c3)NC(=O)O1 COC;C/C(=C\C=C\C)C;cOC;cN(C)C(=O)C;C[C@@]1(C)O[C@H]1C;C[C@@]1(O)CCOC(=O)N1;CC(=O)OC;CNC(=O)C;CO;cCl IMPPAT3_PHYID012265 CID_3084727 (S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one Eriodictyol-7-glucoside CID_3084727 OC[C@H]1O[C@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]OcccOCCC=O)c6cc%10)O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1 RAFHNDRXYHOLSH-MMQMLBMASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID012266 CID_16222514 3-(4-Hydroxyphenyl)Propanamide phloretamide|Phloretamide CID_16222514 ZINC000002556352 SCHEMBL154384 MolPort-001-794-309 NC(=O)CCc1ccc(cc1)O NC=O)CCcccccc6))O InChI=1S/C9H11NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-2,4-5,11H,3,6H2,(H2,10,12) OEHZEBOCZWCVMK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(N)=O;cO IMPPAT3_PHYID012267 CID_90927 1,3-Octanediol octane 1,3-diol CID_90927 SCHEMBL304078 MolPort-023-314-189 CCCCCC(CCO)O CCCCCCCCO)))O InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3 DCTMXCOHGKSXIZ-UHFFFAOYSA-N CO IMPPAT3_PHYID012268 CID_129650791 Stigmastene stigmastene CID_129650791 C=C[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C C=C[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C29H50/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h7,20-27H,1,8-19H2,2-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1 OVPJAKCDDPWMAJ-LWQAOISPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=CC IMPPAT3_PHYID012269 CID_44258568 Isoscutellarein 8-glucuronide isoscutellarein-8-glucuronide CID_44258568 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O[C@@H]1OC(C(=O)O)[C@H]([C@@H](C1O)O)O)c(cc2O)O Occcccc6))ccc=O)cco6)cO[C@@H]OCC=O)O))[C@H][C@@H]C6O))O))O))))))ccc6O)))O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16?,19?,21+/m0/s1 FBDUYUDFMFZSDJ-ZGZLJJHASA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 cO;c=O;coc;cO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID012270 CAS_135010-45-6 Gossypetin-3-glucoside-8-glucuronide gossypetin-3-glucoside-8-glucuronide OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1 YGWFDAMCHDILHX-JQHPUGQPSA-N CC1C2CCCC(CC3CCCCC3)C2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;CC(=O)O IMPPAT3_PHYID012271 CID_44256994 Malvidin 3-glucoside-5-(6''-malonylglucoside) "malvidin 3-(6""-malonylglucoside)-5-glucoside" CID_44256994 OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(=O)CC(=O)C)[C@H]([C@@H](C4O)O)O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OccccO[C@@H]OCCOC=O)CC=O)C))))))[C@H][C@@H]C6O))O))O))))))cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/p+1/t21?,22?,25-,26-,27?,28+,29?,30?,32-,33-/m1/s1 HZAKNKYJKHNQEI-MANFDWTISA-O C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O;CC(C)=O;c[o+]c;cOC;cO IMPPAT3_PHYID012272 CID_69512 Malvidin chloride malvidin chloride CID_69512 CHEMBL592005 GL5KGZ4D8U SCHEMBL308690 MolPort-003-938-578 COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O.[Cl-] COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O))))O.[Cl-] InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H KQIKOUUKQBTQBE-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cOC;cO;c[o+]c;[Cl-] IMPPAT3_PHYID012273 CID_131751483 Furomammea D furomammea d|Furomammea D CID_131751483 CHEBI:175231 CCCc1cc(=O)oc2c1c1OC(Cc1c(c2C(=O)CC(C)C)O)C(OO)(C)C CCCccc=O)occ6cOCCc5cc9C=O)CCC)C)))))O))))COO))C)C InChI=1S/C22H28O7/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)29-26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 KTMGXZPJSXTUNM-UHFFFAOYSA-N CC1CCC2C(CCC3CCCC32)C1 OC1CCC2C(CCC3CCOC32)O1 O=c1ccc2c3c(ccc2o1)CCO3 c=O;coc;cOC;cC(C)=O;cO;COO IMPPAT3_PHYID012274 CID_90472431 Furomammea G furomammea g|Furomammea G CID_90472431 CHEBI:175942 CCCc1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c1c2CC(O1)C(O)(C)C CCCccc=O)occ6cO)cC=O)CCC)C))))cc6CCO5)CO)C)C InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-20-13-10-15(22(4,5)26)27-21(13)18(19(25)17(12)20)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 KYKWIMFWAYVDJI-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 c=O;coc;cO;cC(C)=O;cOC;CO IMPPAT3_PHYID012275 CID_5748528 Isomammein mammea b/aa CID_5748528 CHEMBL1689181 CHEBI:69986 CCCc1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O CCCccc=O)occ6cO)cC=O)CCC)C))))cc6CC=CC)C)))))O InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-15(9-8-12(2)3)20(25)19(21(26)18(14)22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3 VXFHCMCZMKQIMR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO;cC(C)=O;CC=C(C)C IMPPAT3_PHYID012276 CID_71436830 Mammea B/AB mammea b/ab CID_71436830 CHEBI:174950 CCCc1cc(=O)oc2c1c(O)c(C(=O)C(CC)C)c(c2CC=C(C)C)O CCCccc=O)occ6cO)cC=O)CCC))C)))cc6CC=CC)C)))))O InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 PQMOXTJVIYEOQL-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO;cC(C)=O;CC=C(C)C IMPPAT3_PHYID012277 CID_44546134 Mammea B/AC mammea b/ac CID_44546134 CHEMBL453875 CHEBI:174801 ZINC000014586031 CCCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(CCC)cc(=O)o2 CCCC=O)ccO)cCC=CC)C))))ccc6O))cCCC)))cc=O)o6 InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 HDHKEYMZRICGLG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC(C)=O;cO;CC=C(C)C;c=O;coc IMPPAT3_PHYID012278 CID_5319255 Mammeigin mammeigin|Mammeigin CID_5319255 CHEMBL195013 CHEBI:171865 CC(CC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1)C CCCC=O)ccO)cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6))))))))))))C InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3 VSDJRZADBKXDHP-UHFFFAOYSA-N CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3 cC(C)=O;cO;c=O;coc;cOC;cC=CC IMPPAT3_PHYID012279 CID_5489487 Mammea B/BA mammein|Mammein|mammea b/ba CID_5489487 CHEMBL1689183 CHEBI:69988 CCCc1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)CC(C)C)O CCCccc=O)occ6cO)cCC=CC)C))))cc6C=O)CCC)C)))))O InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3 LYJWLIYDNZREPC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO;CC=C(C)C;cC(C)=O IMPPAT3_PHYID012280 CID_5281419 Mammeisin mammeisin|Mammeisin|mammea a/aa CID_5281419 CHEMBL194485 CHEBI:69990 SCHEMBL6913744 CC(CC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1)C CCCC=O)ccO)cccc=O)oc6cc%10O))CC=CC)C)))))))))cccccc6))))))))))))C InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3 JIFOADIANOIMSK-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 cC(C)=O;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID012281 CID_71436829 Pyranomammea C pyranomammca c CID_71436829 CHEBI:175948 CCCc1cc(=O)oc2c1c(O)c1CC(O)C(Oc1c2C(=O)CC(C)C)(C)C CCCccc=O)occ6cO)cCCO)COc6c%10C=O)CCC)C)))))))C)C InChI=1S/C22H28O6/c1-6-7-12-9-16(25)27-21-17(12)19(26)13-10-15(24)22(4,5)28-20(13)18(21)14(23)8-11(2)3/h9,11,15,24,26H,6-8,10H2,1-5H3 IWXVZIMHJKPWIP-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCCC3 c=O;coc;cO;CO;cOC;cC(C)=O IMPPAT3_PHYID012282 CID_131752522 Pyranomammea B pyranomammea b|Pyranomammea B CID_131752522 CHEBI:175950 CCCc1cc(=O)oc2c1c(O)c1CC(O)C(Oc1c2C(=O)C(CC)C)(C)C CCCccc=O)occ6cO)cCCO)COc6c%10C=O)CCC))C))))))C)C InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3 IWAUBOJXTGEZNN-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCCC3 c=O;coc;cO;CO;cOC;cC(C)=O IMPPAT3_PHYID012283 CID_101967071 Cyclomammein cyclomammein CID_101967071 CHEBI:175940 CCCc1cc(=O)oc2c1c1OC(Cc1c(c2C(=O)CC(C)C)O)C(O)(C)C CCCccc=O)occ6cOCCc5cc9C=O)CCC)C)))))O))))CO)C)C InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 TVYLJAPSHFFCMT-UHFFFAOYSA-N CC1CCC2C(CCC3CCCC32)C1 OC1CCC2C(CCC3CCOC32)O1 O=c1ccc2c3c(ccc2o1)CCO3 c=O;coc;cOC;cC(C)=O;cO;CO IMPPAT3_PHYID012284 CID_21592420 Cyclomammeisin cyclomammeisinn CID_21592420 CHEMBL451992 CHEBI:175373 CC(CC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C2)C(O)(C)C)c1ccccc1)C CCCC=O)ccO)cccc=O)oc6cc%10OCC5)CO)C)C))))))))))cccccc6))))))))))))C InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3 PTQKDRQFGLKODH-UHFFFAOYSA-N CC1CC(C2CCCCC2)C2CCC3CCCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OCCC3C2O1 O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CCO3 cC(C)=O;cO;c=O;coc;cOC;CO IMPPAT3_PHYID012285 CID_90472430 Cycloneomammein cycloneomammein CID_90472430 CHEBI:175943 CCCc1cc(=O)oc2c1c1OC(Cc1c(c2C(=O)C(CC)C)O)C(O)(C)C CCCccc=O)occ6cOCCc5cc9C=O)CCC))C))))O))))CO)C)C InChI=1S/C22H28O6/c1-6-8-12-9-15(23)28-21-16(12)20-13(10-14(27-20)22(4,5)26)19(25)17(21)18(24)11(3)7-2/h9,11,14,25-26H,6-8,10H2,1-5H3 YVCSPVUIXKMOLW-UHFFFAOYSA-N CC1CCC2C(CCC3CCCC32)C1 OC1CCC2C(CCC3CCOC32)O1 O=c1ccc2c3c(ccc2o1)CCO3 c=O;coc;cOC;cC(C)=O;cO;CO IMPPAT3_PHYID012286 CID_5321563 Surangin A surangin a|Surangin A CID_5321563 CCCc1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)C(CC)C)O CCCccc=O)occ6cO)cC/C=C/CCC=CC)C)))))\C))))cc6C=O)CCC))C))))O InChI=1S/C27H36O5/c1-7-10-19-15-21(28)32-27-22(19)25(30)20(14-13-17(5)12-9-11-16(3)4)26(31)23(27)24(29)18(6)8-2/h11,13,15,18,30-31H,7-10,12,14H2,1-6H3/b17-13+ HTVCZGDEKPMUHH-GHRIWEEISA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO;C/C=C(/C)C;CC=C(C)C;cC(C)=O IMPPAT3_PHYID012287 CID_5321564 Surangin B surangin b|Surangin B CID_5321564 CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2C(OC(=O)C)CC)O)C CCCC=O)ccO)cC/C=C/CCC=CC)C)))))\C))))ccc6oc=O)cc6COC=O)C)))CC)))))))))O))))))C InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+ UTENTZJIWUVVPY-GHRIWEEISA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cO;cC(C)=O;C/C=C(/C)C;CC=C(C)C;coc;c=O;COC(C)=O IMPPAT3_PHYID012288 CID_5386468 Surangin C surangin c|Surangin C CID_5386468 CHEMBL1974423 CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2C(CC)O)O)C CCCC=O)ccO)cC/C=C/CCC=CC)C)))))\C))))ccc6oc=O)cc6CCC))O))))))))O))))))C InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+ PVNISOOZUQFLJH-FOWTUZBSSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC(C)=O;cO;C/C=C(/C)C;CC=C(C)C;coc;c=O;CO IMPPAT3_PHYID012289 CID_17720 Stearyl stearate stearyl stearate CID_17720 ZINC000059657416 5WX2EGD0DK SCHEMBL42773 CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCC InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 NKBWPOSQERPBFI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012290 CID_5491388 Homomangiferin homomangiferin|2c-β-d-glucopyranosyl-3-methoxy-1,6,7-trihydroxyxanthone(homomangiferin)|2c-β-d-glucopyranosyl-3-methoxy-1,6,7-trihydroxyxanthone(homomangiferin) CID_5491388 CHEMBL3233510 ZINC000136914386 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccc6)O))O InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1 HDPSXKXQSOVYLL-PQSJUMPYSA-N CC1C2CCCCC2CC2CCC(C3CCCCC3)CC21 OC1C2CCCCC2OC2CCC(C3CCCCO3)CC21 O=c1c2ccccc2oc2ccc(C3CCCCO3)cc12 CO;COC;cOC;cO;c=O;coc IMPPAT3_PHYID012291 CID_21672104 (1R,2S,3R,6R,7R,9S,10S,11S,13S,14S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol indicol CID_21672104 ZINC000085643706 SCHEMBL10414689 CC([C@@H]1C[C@@H]2[C@@]3([C@@]1(C)[C@@]1(O)O[C@@H]3[C@H]3[C@]([C@@]2(C1)C)(O)CC[C@H]3C)O)C CC[C@@H]C[C@@H][C@@][C@@]5C)[C@@]O)O[C@@H]5[C@H][C@][C@@]9C7)C))O)CC[C@H]5C))))))))))O)))))C InChI=1S/C20H32O4/c1-10(2)12-8-13-16(4)9-19(22)17(12,5)20(13,23)15(24-19)14-11(3)6-7-18(14,16)21/h10-15,21-23H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18-,19+,20-/m1/s1 YDKWKCQTFWTPEG-FCWXTNMASA-N C1CC2C3CC4CC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C1CC2C3CC4OC(C2C1)C1C4CCC31 C[C@@](O)(C)OC;CO IMPPAT3_PHYID012292 CID_101286241 (2R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid ambolic acid|ambolic-acid|ambolic acid CID_101286241 CHEMBL3926423 ZINC000255208874 C=C([C@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C C=C[C@H]C=O)O))C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1 FCQSIIVNJCMJLB-SRBJWBKWSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID012293 CID_101286242 (2R,6R)-2-methyl-3-methylidene-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid ambonic acid|ambonic-acid|ambonic acid CID_101286242 CHEMBL3953079 ZINC000096334399 C=C([C@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C C=C[C@H]C=O)O))C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))C InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,28-,29+,30-,31+/m1/s1 HTNUCKDQVIZWMJ-AMIGDOOGSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)O;CC(=O)C IMPPAT3_PHYID012294 CID_134694294 9,19-Cyclolanost-24-ene-3,26-diol, (3beta)- cycloart-24-en-3beta,26-diol CID_134694294 ZINC000255222639 9L6D9RUX7B OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C OC/C=C/CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))/C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 KHRXLABAHCIXIJ-VGMYXFKYSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C/C=C(/C)C IMPPAT3_PHYID012295 CID_14060398 Cycloartanyl acetate cycloartanyl acetate|cycloartanol acetate|Cycloartanol acetate|Cycloartanyl acetate CID_14060398 ZINC000034215715 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OC=O)C)))))))))))))))C)))))C)))))C InChI=1S/C32H54O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21-22,24-27H,9-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 RRIPWSLJXZPRIU-OSWLCJEWSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(=O)OC IMPPAT3_PHYID012296 CID_20871246 3,4-Dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid dihydrogallic acid CID_20871246 SCHEMBL13851176 OC(=O)C1CC(=C(C(=O)C1)O)O OC=O)CCC=CC=O)C6))O))O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3,8,10H,1-2H2,(H,11,12) HMTHXCPTLNEEGY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)O;CC(=O)C(O)=C(O)C IMPPAT3_PHYID012297 CID_219833 Pregnanediol diol CID_219833 CHEMBL269897 CHEBI:8387 ZINC000004403043 JR3JD1Y22C SCHEMBL354633 MolPort-006-069-322 O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]O)C))))))C)))))))))C InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 YWYQTGBBEZQBGO-BERLURQNSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID012298 CID_102058640 Indicoside A indicoside a CID_102058640 CO[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OCC(C(C)C)(CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)[C@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)O)CO CO[C@@H][C@@H]O[C@H][C@@H][C@H]5O))O))OCCCC)C))CC[C@H][C@H]C[C@H][C@@H][C@]5C)CC[C@H][C@@]6O)[C@H]O)[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O)))))))))O))))C))))O)))))))CO InChI=1S/C35H62O12/c1-17(2)34(43,16-46-31-27(41)26(40)28(47-31)23(15-36)45-6)12-7-18(3)20-14-22(38)29-33(20,5)11-9-24-32(4)10-8-19(37)13-21(32)25(39)30(42)35(24,29)44/h17-31,36-44H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34?,35+/m1/s1 XRSFADLIOJRIOB-UGMDJPENSA-N C(CCCC1CCC2C1CCC1C3CCCCC3CCC21)CCC1CCCC1 C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21 C(CCOC1CCCO1)CCC1CCC2C1CCC1C3CCCCC3CCC21 COC;CO[C@@H](C)OC;CO IMPPAT3_PHYID012299 CHEMSPIDER_29216095 Indicoside B Indicoside B CO[C@H]1[C@H](COS(=O)(=O)[O-])O[C@H]([C@@H]1O)O[C@H](C(C)C)CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C.[Na+] CO[C@H][C@H]COS=O)=O)[O-]))))O[C@H][C@@H]5O))O[C@H]CC)C))CC[C@H][C@H]C[C@H][C@@H][C@]5C)CC[C@H][C@@]6O)C[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O)))))))))O))))C.[Na+] InChI=1S/C33H58O12S.Na/c1-17(2)24(44-30-27(37)28(42-6)25(45-30)16-43-46(39,40)41)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)38;/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41);/q;+1/p-1/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+;/m1./s1 IBGRVYOSJQYELQ-LKNOIKRKSA-M C(CCC1CCCC1)CCC1CCC2C1CCC1C3CCCCC3CCC21 C(CCC1CCC2C1CCC1C3CCCCC3CCC21)COC1CCCO1 C(CCC1CCC2C1CCC1C3CCCCC3CCC21)COC1CCCO1 CO;COC;COS(=O)(=O)[O-];CO[C@@H](C)OC;[Na+] IMPPAT3_PHYID012300 CID_75253041 Isochinomin isochinomin|Isochinomin CID_75253041 OCC1OC(C(C(C1O)O)O)c1c(OC)cc(c2c1oc1cc(O)c(cc1c2=O)O)O OCCOCCCC6O))O))O))ccOC))cccc6occcO)ccc6c%10=O))))O))))))))O InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3 VXVIYGXUCPLQBI-UHFFFAOYSA-N CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12 OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12 O=c1c2ccccc2oc2c(C3CCCCO3)cccc12 CO;COC;cOC;coc;cO;c=O IMPPAT3_PHYID012301 CID_14034468 Isomangiferolic acid isomangiferolic acid|Isomangiferolic acid CID_14034468 CHEMBL558710 ZINC000072938014 MolPort-039-338-258 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@H]C6C)C))O)))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 CYHOTEDWAOHQLA-AKGXXHIGSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C/C=C(\C)C(=O)O IMPPAT3_PHYID012302 CID_14034474 Mangiferonic acid mangiferonic acid|Mangiferonic acid CID_14034474 CHEMBL490331 CHEBI:172009 ZINC000034212546 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 MZPNVEOVZSHYMZ-NTXGJNAHSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C/C=C(\C)C(=O)O IMPPAT3_PHYID012303 CID_61253 Octyl gallate octyl gallate|n-octyl gallate CID_61253 CHEMBL277346 CHEBI:83631 ZINC000001632635 079IIA2811 SCHEMBL36234 MolPort-001-789-644 CCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O CCCCCCCCOC=O)cccO)ccc6)O))O InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3 NRPKURNSADTHLJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012304 CID_487559 Pentyl 3,4,5-trihydroxybenzoate pentyl gallate|Pentyl gallate CID_487559 CHEMBL494006 ZINC000005973246 SCHEMBL505480 CCCCCOC(=O)c1cc(O)c(c(c1)O)O CCCCCOC=O)cccO)ccc6)O))O InChI=1S/C12H16O5/c1-2-3-4-5-17-12(16)8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,2-5H2,1H3 IIOADSXXVWNOSC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012305 CID_4947 Propyl gallate propyl gallate|Propyl gallate|n-propyl gallate CID_4947 CHEMBL7983 CHEBI:10607 ZINC000001532172 8D4SNN7V92 SCHEMBL22630 MolPort-001-789-639 CCCOC(=O)c1cc(O)c(c(c1)O)O CCCOC=O)cccO)ccc6)O))O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012306 CID_8126 Oct-2-ene 2-octene CID_8126 CHEBI:167529 CCCCCC=CC CCCCCC=CC InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3 ILPBINAXDRFYPL-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID012307 CID_77255 Propyl dodecanoate propyl dodecanoate CID_77255 ZINC000085590383 SCHEMBL332712 MolPort-006-115-605 CCCCCCCCCCCC(=O)OCCC CCCCCCCCCCCC=O)OCCC InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h3-14H2,1-2H3 FTBUKOLPOATXGV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012308 CID_61015 Butyl laurate butyl dodecanoate CID_61015 CHEBI:174365 ZINC000085659450 23985OCM4H SCHEMBL81478 CCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCC=O)OCCCC InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3 NDKYEUQMPZIGFN-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012309 CID_84338 Propyl myristate propyl tetradecanoate CID_84338 CHEMBL207607 ZINC000043523731 SCHEMBL318122 MolPort-006-120-969 CCCCCCCCCCCCCC(=O)OCCC CCCCCCCCCCCCCC=O)OCCC InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16-4-2/h3-16H2,1-2H3 DPBVJRXPSXTHOL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012310 CID_12986 2-Methyl-1-pentene 2-methyl-1-pentene CID_12986 CHEBI:141562 ZINC000001699370 OKC25O38MC SCHEMBL20819 MolPort-003-929-354 CCCC(=C)C CCCC=C)C InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3 WWUVJRULCWHUSA-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID012311 CID_71343261 7-Hexadecenoic acid, ethyl ester, (Z)- ethyl 7-hexadecenoate CID_71343261 CCCCCCCCC=CCCCCCC(=O)OCC CCCCCCCCC=CCCCCCC=O)OCC InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h11-12H,3-10,13-17H2,1-2H3 DOUAMAQITOOBGB-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID012312 CID_21205 Methyl 14-methylpentadecanoate methyl 14-methylpentadecanoate CID_21205 CHEBI:157641 ZINC000004557092 SCHEMBL2259435 MolPort-035-882-144 COC(=O)CCCCCCCCCCCCC(C)C COC=O)CCCCCCCCCCCCCC)C InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 WAKCWJNDXBPEBP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012313 CID_637922 Crotyl alcohol 2-butenol CID_637922 CHEMBL118459 ZINC000001758744 L585TY5908 SCHEMBL2095 MolPort-001-759-965 C/C=C/CO C/C=C/CO InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+ WCASXYBKJHWFMY-NSCUHMNNSA-N C/C=C/C;CO IMPPAT3_PHYID012314 CID_13583 Dodecylamine 1-dodecanamine CID_13583 CHEMBL109904 ZINC000001545438 YWY9OD6A2K SCHEMBL25484 MolPort-001-785-585 CCCCCCCCCCCCN CCCCCCCCCCCCN InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 JRBPAEWTRLWTQC-UHFFFAOYSA-N CN IMPPAT3_PHYID012315 CID_5366240 1,5-Heptadiene-3,4-diol 1,5-heptadien-3,4-diol CID_5366240 SCHEMBL5868406 C/C=C/C(C(C=C)O)O C/C=C/CCC=C))O))O InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-9H,2H2,1H3/b5-3+ ADXMFHMYYFZEGM-HWKANZROSA-N C/C=C/C;C=CC;CO IMPPAT3_PHYID012316 CID_7888 Hydroxycitronellal 7-hydroxy-3,7-dimethyloctanal CID_7888 CHEMBL3186027 CHEBI:53459 8SQ0VA4YUR SCHEMBL94185 MolPort-001-791-921 O=CCC(CCCC(O)(C)C)C O=CCCCCCCO)C)C)))))C InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3 WPFVBOQKRVRMJB-UHFFFAOYSA-N CC=O;CO IMPPAT3_PHYID012317 CHEMSPIDER_4476867 Hydroxymangiferonic acid hydroxymangiferonic acid OC/C(=C/CCC([C@H]1CCC2[C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)/C(=O)O OC/C=C/CCC[C@H]CCC[C@]5C)CC[C@]C6CCC[C@]6C7)CCC=O)C6C)C))))))))))))))))))C)))))/C=O)O InChI=1S/C29H44O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-23,30H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,27-,28+,29-/m1/s1 SIODMRVMIUILPW-XEMWPRARSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CO;C/C=C(/C)C(=O)O;CC(=O)C IMPPAT3_PHYID012318 CID_588355 1,2,3,4-Benzenetetrol 1,2,3,4-tetrahydroxy benzene CID_588355 SCHEMBL338346 Oc1c(O)ccc(c1O)O OccO)cccc6O))O InChI=1S/C6H6O4/c7-3-1-2-4(8)6(10)5(3)9/h1-2,7-10H VERMEZLHWFHDLK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID012319 CID_12 1,2,3,5-Tetrahydroxybenzene 1,2,3,5-tetrahydroxy benzene CID_12 CHEBI:16746 SCHEMBL67497 Oc1cc(O)c(c(c1)O)O OcccO)ccc6)O))O InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H RDJUHLUBPADHNP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID012320 CID_44318898 Gallic acid 6-phenylhexyl ester 6-phenyl-n-hexyl gallate CID_44318898 CHEMBL83943 ZINC000013513672 O=C(c1cc(O)c(c(c1)O)O)OCCCCCCc1ccccc1 O=CcccO)ccc6)O))O)))))OCCCCCCcccccc6 InChI=1S/C19H22O5/c20-16-12-15(13-17(21)18(16)22)19(23)24-11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13,20-22H,1-2,4,7-8,11H2 XPSQLJPYMGXWMB-UHFFFAOYSA-N CC(CCCCCCCC1CCCCC1)C1CCCCC1 OC(OCCCCCCC1CCCCC1)C1CCCCC1 O=C(OCCCCCCc1ccccc1)c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012321 CID_131751009 Manglupenone manglupenone(lup-20(29)-en-3-on-30-ol) CID_131751009 CHEBI:175521 OCC(=C)C1CCC2(C1C1=CCC3C(C1(C)CC2)(C)CCC1C3(C)C=CC(=O)C1(C)C)C OCC=C)CCCCC5C=CCCCC6C)CC%10)))C)CCCC6C)C=CC=O)C6C)C)))))))))))))))C InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3 ZQIULKXWJGSFAC-UHFFFAOYSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1C=CC2C(CCC3C4CCC5CCCC5C4=CCC23)C1 CO;C=C(C)C;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID012322 CID_6439027 Mangiferic acid cis-9,cis-15-octadecadienoic acid CID_6439027 CHEBI:170098 SCHEMBL2941425 CC/C=C/CCCC/C=C/CCCCCCCC(=O)O CC/C=C/CCCC/C=C/CCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,9-10H,2,5-8,11-17H2,1H3,(H,19,20)/b4-3+,10-9+ AWGFYZFANDHELM-SCPMJEMWSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID012323 CID_44448251 yucalexin P-15 yucalexin p15 CID_44448251 CHEMBL257329 ZINC000015114057 C=C[C@@]1(C)C(=O)C=C2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@H](C3(C)C)O)[C@H]1O C=C[C@@]C)C=O)C=CC=CC[C@H][C@@]6C)CC=O)[C@H]C6C)C))O))))))))[C@H]6O InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16-,17-,19+,20+/m1/s1 WNHOOXVMGONUHL-NQAGYIRISA-N CC1CCC2CCC3CCC(C)CC3C2C1 OC1CCC2CCC3CCC(O)CC3C2C1 O=C1C=C2C(=CCC3CCC(=O)CC23)CC1 C=CC;CC=C1CCC(=O)C=C1C;CC(=O)C;CO IMPPAT3_PHYID012324 CID_14191204 Yucalexin P17 yucalexin p17 CID_14191204 C=CC1(C)C=C2CCC3C(C2CC1O)(C)CC(=O)C(C3(C)C)O C=CCC)C=CCCCCC6CC%10O))))C)CC=O)CC6C)C))O InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3 OKNGHMJLXXXEEZ-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1CCC2CCC3=CCCCC3C2C1 C=CC;CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID012325 CID_14191208 Yucalexin P21 yucalexin p21 CID_14191208 CHEBI:170113 C=CC1(C)C=C2CCC3C(C2CC1O)(C)CCC(C3(C)C)O C=CCC)C=CCCCCC6CC%10O))))C)CCCC6C)C))O InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3 BXDBZZUQTQKCEI-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID012326 CID_14191199 Yucalexin P8 yucalexin p8 CID_14191199 C=CC1(C)C(=O)C=C2C3(C1O3)CCC1C2(C)CC(=O)C(C1(C)C)O C=CCC)C=O)C=CCC6O3))CCCC6C)CC=O)CC6C)C))O InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3 OYQREFBZDOJEAT-UHFFFAOYSA-N CC1CCC2CCC34CC3CC(C)CC4C2C1 OC1CCC2CCC34OC3CC(O)CC4C2C1 O=C1C=C2C3CC(=O)CCC3CCC23OC3C1 C=CC;CC1=CC(=O)CC2OC12C;CC(=O)C;CO IMPPAT3_PHYID012327 CID_5471661 alpha-Amyrin cinnamate alpha-amyrin cinnamate|α-amyrin cinnamates CID_5471661 ZINC000136667166 SCHEMBL6444051 O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C)/C=C/c1ccccc1 O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C))))))/C=C/cccccc6 InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,36-,37+,38-,39-/m1/s1 SKSWXHZBFRPYAH-WLTWKNCHSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C/C(=O)OC;CC=C(C)C IMPPAT3_PHYID012328 CID_21160891 beta-Amyrin cinnamate β-amyrin cinnamates CID_21160891 ZINC000138725689 O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)/C=C/c1ccccc1 O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C))))))/C=C/cccccc6 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3/b17-14+/t29-,30-,31+,32-,36+,37-,38+,39+/m0/s1 YRLMHPNEDFFBTK-YKVJZDFESA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C/C(=O)OC;CC=C(C)C IMPPAT3_PHYID012329 CID_101316956 Hexandrin hexandrin|3-oxo-1β-,28-dihydroxy-lup-20(29)-en(hexandrin)|3-oxo-1β-,28-dihydroxy-lup-20(29)-en(hexandrin) CID_101316956 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)CC(=O)C3(C)C)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)[C@H]O)CC=O)C6C)C)))))))))))))C=C)C InChI=1S/C30H48O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-22,24-25,31,33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,24+,25+,27+,28+,29-,30+/m0/s1 HZLHJRUFFHRCQB-GBMGNGSDSA-N CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CO;CC(=O)C;C=C(C)C IMPPAT3_PHYID012330 CID_242 Benzoate benzoate|benzoate CID_242 CHEBI:16150 ZINC000328578076 [O-]C(=O)c1ccccc1 [O-]C=O)cccccc6 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 WPYMKLBDIGXBTP-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)[O-] IMPPAT3_PHYID012331 CID_6429349 Allyl isobutyl sulfide allyl isobutyl sulphide CID_6429349 SCHEMBL3262113 C=CCSCC(C)C C=CCSCCC)C InChI=1S/C7H14S/c1-4-5-8-6-7(2)3/h4,7H,1,5-6H2,2-3H3 PKMCIJWWZAHYQG-UHFFFAOYSA-N C=CC;CSC IMPPAT3_PHYID012332 CID_7509 Benzyl mercaptan benzyl thiol CID_7509 CHEMBL1224557 CHEBI:137674 ZINC000003873647 OS34A21OBZ SCHEMBL205 MolPort-001-756-847 SCc1ccccc1 SCcccccc6 InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 UENWRTRMUIOCKN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CS IMPPAT3_PHYID012333 CID_129675086 trans-Dipropenyl disulfide trans-dipropenyl disulphide CID_129675086 CC=CSS/C=C/C CC=CSS/C=C/C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3+,6-4? FHSDVOJKLYJNCQ-UHMKDZKBSA-N CC=CSS/C=C/C IMPPAT3_PHYID012334 CID_181104 Propenyl propyl trisulfide propenyl propyl trisulphide CID_181104 CCCSSSC=CC CCCSSSC=CC InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3,5H,4,6H2,1-2H3 CKVNYTRYOFXVGM-UHFFFAOYSA-N CC=CSSSC IMPPAT3_PHYID012335 CID_74915 Diisoamyl disulfide diisoamyl disulphide CID_74915 CHEMBL120687 ZINC000001640860 7309LNT30N SCHEMBL2124275 CC(CCSSCCC(C)C)C CCCCSSCCCC)C))))))))C InChI=1S/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3 MPYGLNNTOXLWOB-UHFFFAOYSA-N CSSC IMPPAT3_PHYID012336 CID_14237691 Stearoin 19-hydroxyhexatriacontan-18-one CID_14237691 CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCCCCCC)))))))))))))))))O InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37H,3-34H2,1-2H3 LUPUFBOLZLVYOI-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID012337 CID_168199 Premarrubiin 13(r)-premarrubiin|13(s)-premarrubiin|premarrubiin|marrubium premarrubiin CID_168199 CHEBI:8390 ZINC000004097942 O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2 O=CO[C@H][C@H][C@]5C)CCC[C@]6C)[C@][C@@H]C%10)C))CC[C@]O5)COC=C5 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1 OQLCWZJEAYGVQE-TXWGWWACSA-N CC1CC2CCC3(CCC4(CCCC4)C3)C3CCCC1C23 OC1OC2CCC3(CCC4(CCOC4)O3)C3CCCC1C23 O=C1OC2CCC3(CCC4(C=COC4)O3)C3CCCC1C23 COC(=O)C;COC;C1=COCC1 IMPPAT3_PHYID012338 CAS_126462-89-3 Apigenin-7-lactate apigenin-7-lactate O=C(C(O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O O=CCO)C))OcccO)ccc6)occc6=O)))cccccc6))O InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3 HATNSSGJRODWED-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC(C)=O;CO;cO;coc;c=O IMPPAT3_PHYID012339 CAS_126394-94-3 Apigenin-7-(2-glucosyl-lactate) apigenin-7-(2-glucosyl-lactate) OC[C@H]1O[C@@H](OC(C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=O)OcccO)ccc6)occc6=O)))cccccc6))O))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10?,18-,20-,21+,22-,24-/m1/s1 FOVBAKMOOZZENK-SSZRMYRISA-N CC(CCC1CCCCC1)CC1CCC2C(C)CC(C3CCCCC3)CC2C1 OC(COC1CCCCO1)OC1CCC2C(O)CC(C3CCCCC3)OC2C1 O=C(COC1CCCCO1)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 CO;CO[C@@H](C)OC;cOC(C)=O;cO;coc;c=O IMPPAT3_PHYID012340 CID_44257834 Apigenin 7-(2''-glucuronosyllactate) apigenin-7-(2-glucuronosyl-lactate) CID_44257834 O=C(C(OC1OC(C(=O)O)C(C(C1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O O=CCOCOCC=O)O))CCC6O))O))O))))))C))OcccO)ccc6)occc6=O)))cccccc6))O InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32) RIEOGMJFSBPALR-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1CCC2C(C)CC(C3CCCCC3)CC2C1 OC(COC1CCCCO1)OC1CCC2C(O)CC(C3CCCCC3)OC2C1 O=C(COC1CCCCO1)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 cOC(C)=O;COC(C)OC;cO;CC(=O)O;CO;coc;c=O IMPPAT3_PHYID012341 CID_12314661 Isoascaridole isoascaridole|Isoascaridole CID_12314661 CHEMBL2286983 ZINC000103188480 CC([C@@]12CC[C@@]3([C@H]([C@H]2O1)O3)C)C CC[C@]CC[C@@][C@H][C@H]6O7))O3))C)))))C InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1 LEZWCCRTFNBOBU-SGIHWFKDSA-N C1CC2CC2C2CC12 C1CC2OC2C2OC12 C1CC2OC2C2OC12 C[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2 IMPPAT3_PHYID012342 CID_44584310 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate arenarioside CID_44584310 CHEMBL455827 O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H][C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34?/m0/s1 XPLMUADTACCMDJ-QCKTWRAWSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 c/C=C/C(=O)OC;CO[C@@H](C)OC;CO;COC(C)OC;cO IMPPAT3_PHYID012343 CID_44584314 Ballotetroside ballotetroside CID_44584314 CHEMBL449150 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1 NPVUMVVTBDKDDD-TXEQUVPISA-N CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;COC(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID012344 CID_3084066 Ladanein ladanein CID_3084066 CHEMBL209257 ZINC000013484812 SCHEMBL737069 MolPort-046-153-746 COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC COcccccc6))ccc=O)cco6)cccc6O))O))OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3 UUQJTIHOVGMQIH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID012345 CID_10449689 Marrubenol marrubenol CID_10449689 CHEMBL389065 ZINC000028648780 SCHEMBL4450048 OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C OC[C@@]C)CCC[C@][C@H]6[C@H]O)C[C@H][C@]6O)CCccocc5))))))))C)))))C InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1 NZMHIKFTAXRIDL-FQFOHHTNSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 c1cc(CCC2CCCC3CCCCC32)co1 CO;coc IMPPAT3_PHYID012346 CID_237620 (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid marrubic acid CID_237620 ZINC000004792350 O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1[C@](C)(CCC2)C(=O)O)C)(O)CCc1cocc1 O[C@@H]C[C@@H]C)[C@][C@@][C@@H]6[C@]C)CCC6)))C=O)O))))C))O)CCccocc5 InChI=1S/C20H30O5/c1-13-11-15(21)16-18(2,17(22)23)7-4-8-19(16,3)20(13,24)9-5-14-6-10-25-12-14/h6,10,12-13,15-16,21,24H,4-5,7-9,11H2,1-3H3,(H,22,23)/t13-,15-,16+,18+,19+,20-/m1/s1 XNJHGRHUXRWGMG-OBHOOXMTSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 c1cc(CCC2CCCC3CCCCC32)co1 CO;CC(=O)O;coc IMPPAT3_PHYID012347 CID_102115588 Asclepobiose asclepobiose CID_102115588 O=CC[C@@H]([C@@H]([C@H](O)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)OC O=CC[C@@H][C@@H][C@H]O)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))OC InChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9+,10-,11-,12-,13-,14+/m1/s1 ZCJHHFURBPUVPW-DKGRRDFJSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID012348 CID_102117168 Cissogenin cissogenin CID_102117168 ZINC000255193759 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2[C@@H](O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C InChI=1S/C21H34O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,11,13-18,22-26H,5-10H2,1-3H3/t11-,13-,14+,15+,16+,17-,18+,19-,20-,21-/m0/s1 AKJXQPQKJCNKKM-CQWVVFKTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID012349 CID_101277285 Drevogenin Q drevogenin q CID_101277285 CC(CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1OC(=O)C)(C)[C@H](CC2)C(=O)C)O)C CCCC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6OC=O)C))))C)[C@H]CC5))C=O)C))))O))))))))C InChI=1S/C28H42O7/c1-15(2)13-22(32)35-24-23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(28,6)25(24)34-17(4)30/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1 KTUQOEPNJJMHIM-GJULNNQYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC(=O)OC;CC=C(C)C;CC(C)=O IMPPAT3_PHYID012350 CID_101760032 Isodrevogenin P isodervogenin-p|isodrevogenin p|Isodrevogenin P CID_101760032 ZINC000255204565 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@H]2C(=O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@H]5C=O)C))))))C))))))))C6))C InChI=1S/C21H32O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,13-18,23-26H,5-10H2,1-3H3/t13-,14-,15+,16+,17-,18+,19-,20-,21-/m0/s1 CVHASQAGSWPYGV-VMXORCFCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID012351 CID_15560118 14beta,17alpha-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy- 17alpha-marsdenin|marsdenin, 17alpha- CID_15560118 ZINC000034582515 O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@H]2C(=O)C)C)O)C1)C O[C@H]CC[C@]C=CC[C@@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@H]5C=O)C))))))C)))))O))))C6))C InChI=1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1 LJLXEAWGZFDUAP-ZYEUKROFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID012352 CID_101377895 Tenacigenin A tenacigenin a|Tenacigenin A CID_101377895 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@@H]2O[C@@](O1)(C)[C@H]1[C@@]([C@@H]2O)([C@]3(O)CC1)C)C O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6[C@@H]O[C@@]O6)C)[C@H][C@@][C@@H]6O))[C@]8O)CC5)))C)))))))))))C InChI=1S/C21H32O5/c1-17-7-5-12(22)10-11(17)4-8-20-15(17)14-16(23)18(2)13(6-9-21(18,20)24)19(3,25-14)26-20/h11-16,22-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+/m0/s1 VGMNNBZQBSKEPP-ZQEUBWAKSA-N C1CCC2C(C1)CCC13CC4CC(CC5C4CCC51)C23 C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23 C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23 CO;C[C@](C)(OC)OC IMPPAT3_PHYID012353 CID_12137734 Tenacigenin B tenacigenin b CID_12137734 ZINC000096023888 MolPort-039-052-645 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1 FWXVLSDGEDMLQU-APDNMBNPSA-N C1CCC2C(C1)CCC13CC14CCCC4CCC23 C1CCC2C(C1)CCC13OC14CCCC4CCC23 C1CCC2C(C1)CCC13OC14CCCC4CCC23 CO;C[C@]1(C)O[C@@]1(C)C;CC(C)=O IMPPAT3_PHYID012354 CID_102186880 Tenacissoside A tenacissoside a CID_102186880 ZINC000255277209 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C InChI=1S/C48H74O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h11,23-24,26-41,43-44,49,52-55H,12-20H2,1-10H3/b21-11+/t23-,24-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,43+,44+,45+,46+,47+,48-/m1/s1 WMJWIWLMIOMCKV-ZBEWABELSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC67CC68CCCC8CCC57)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;C/C=C(\C)C(=O)OC;CC(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012355 CID_102186879 Tenacissoside B tenacissoside b CID_102186879 ZINC000255220829 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C InChI=1S/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3/b23-12+,24-13+/t26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1 JDMTZOJCBRPKNH-GIJSANPGSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC67CC68CCCC8CCC57)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;C/C=C(\C)C(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012356 CID_101277354 Tenasogenin tenasogenin|Tenasogenin CID_101277354 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](OC(=O)C=C(C)C)[C@@H](O)[C@]2([C@@]3(O)CC[C@@H]2[C@H](O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C=CC)C)))))[C@@H]O)[C@][C@@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C InChI=1S/C26H40O6/c1-14(2)12-20(29)32-22-21-19(7-6-16-13-17(28)8-10-24(16,21)4)26(31)11-9-18(15(3)27)25(26,5)23(22)30/h6,12,15,17-19,21-23,27-28,30-31H,7-11,13H2,1-5H3/t15-,17+,18-,19-,21-,22+,23-,24+,25+,26-/m1/s1 PVDJUIWLHWTBRV-VDWRPZLESA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=CC(=O)OC IMPPAT3_PHYID012357 CID_101670584 Tinctoramine tinctoramine|Tinctoramine CID_101670584 CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CC=C1[C@]2(C)CCC(=O)C1 CC=O)O[C@@H][C@H]OC=O)ccccnc6))))))))[C@H][C@H][C@H][C@@]6C)[C@H]CC5))C=O)C)))))CC=C[C@]6C)CCC=O)C6 InChI=1S/C29H35NO6/c1-16(31)22-9-10-23-21-8-7-19-14-20(33)11-12-28(19,3)24(21)25(26(29(22,23)4)35-17(2)32)36-27(34)18-6-5-13-30-15-18/h5-7,13,15,21-26H,8-12,14H2,1-4H3/t21-,22+,23-,24+,25+,26+,28-,29+/m0/s1 MUBYQXHYJRTKDY-DQLUCBMKSA-N CC1CCC2C(CCC3C4CCCC4CC(CC(C)C4CCCCC4)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(OC(O)C4CCCNC4)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(OC(=O)c4cccnc4)C23)C1 CC(=O)OC;CC(=O)C;cC(=O)OC;cnc;CC(C)=O;CC=C(C)C IMPPAT3_PHYID012358 CID_12108700 14beta-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy- 17beta-marsdenin CID_12108700 ZINC000038857361 O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C O[C@H]CC[C@]C=CC[C@@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5C=O)C))))))C)))))O))))C6))C InChI=1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14+,15-,16+,17+,18-,19-,20-,21+/m0/s1 LJLXEAWGZFDUAP-IXHWIBSHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID012359 CID_10888063 D-Olivose d-canarose CID_10888063 CHEBI:139377 SCHEMBL9542066 OC1C[C@@H](O)[C@@H]([C@H](O1)C)O OCC[C@@H]O)[C@@H][C@H]O6)C))O InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 FDWRIIDFYSUTDP-DUVQVXGLSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC(O)OC;CO IMPPAT3_PHYID012360 CID_11343196 Marsdenoside F 11alpha,12beta-di-o-acetyltenacigenin b CID_11343196 ZINC000252479733 MolPort-039-052-677 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)C)))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C39H60O14/c1-18(40)25-12-15-39-37(25,7)34(50-22(5)42)32(49-21(4)41)33-36(6)13-11-24(16-23(36)10-14-38(33,39)53-39)51-27-17-26(45-8)30(20(3)47-27)52-35-29(44)31(46-9)28(43)19(2)48-35/h19-20,23-35,43-44H,10-17H2,1-9H3/t19-,20-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1 BLRABBHSPXPECV-IYNXUUSNSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;CC(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012361 CID_14281864 Dresgenin dresgenin CID_14281864 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)C(O)C)C)O)C O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O)))))C InChI=1S/C28H40O7/c1-17(29)26(32)13-14-28(34)25(26,3)22(35-23(31)18-7-5-4-6-8-18)16-21-24(2)11-10-20(30)15-19(24)9-12-27(21,28)33/h4-8,17,19-22,29-30,32-34H,9-16H2,1-3H3/t17?,19-,20-,21+,22+,24-,25+,26+,27-,28+/m0/s1 VFALCBOSCAABGS-SIMXYLHNSA-N CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 O=C(OC1CC2C3CCCCC3CCC2C2CCCC12)c1ccccc1 CO;cC(=O)OC IMPPAT3_PHYID012362 CID_11228220 Marsdenoside A marsdenoside a CID_11228220 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)C(CC)C)[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)CCC))C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C45H70O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h13,22,25-38,41,47-48H,12,14-21H2,1-11H3/b23-13+/t22?,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1 RZEWOQQBEXNIGQ-OOZKSINOSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;CC(=O)OC;C/C=C(\C)C(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012363 CID_101743838 Marsdenoside B marsdenoside b CID_101743838 ZINC000255273565 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1 VQJMXGXETFHHGG-RNHLGJFBSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;C/C=C(\C)C(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012364 CID_11320433 Marsdenoside C marsdenoside c CID_11320433 CCC(C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](CC[C@@]32[C@]2([C@H]1[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)O3)C(=O)C)C CCCC=O)O[C@@H][C@@H]OC=O)cccccc6))))))))[C@]C)[C@@H]CC[C@]5[C@][C@H]9[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))O3)))))C=O)C))))))))C InChI=1S/C47H68O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h11-15,24,26-27,29-40,43,49-50H,10,16-23H2,1-9H3/t24?,26-,27-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1 ZJAGLJQBUBRVHX-BDGQZRFKSA-N CC(CC1CC2C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC23CC32CCCC12)C1CCCCC1 OC(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)C1CCCCC1 O=C(OC1CC2C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC23OC32CCCC12)c1ccccc1 CC(=O)OC;cC(=O)OC;C[C@]1(C)O[C@@]1(C)C;C[C@H](OC)OC;COC;CO[C@@H](C)OC;CO;CC(C)=O IMPPAT3_PHYID012365 CID_101743839 Marsdenoside D marsdenoside d CID_101743839 CCC(C(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@@]2([C@@]1(C)[C@@H](CC2)C(=O)C)O3)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CCCC=O)O[C@@H][C@@H]O)[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@@]%10[C@@][C@@]%14C)[C@@H]CC5))C=O)C))))O3)))))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))))))C InChI=1S/C40H64O13/c1-10-19(2)35(45)52-34-30(44)33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(34,40)7)50-27-18-26(46-8)31(22(5)48-27)51-36-29(43)32(47-9)28(42)21(4)49-36/h19,21-34,36,42-44H,10-18H2,1-9H3/t19?,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34-,36+,37+,38+,39+,40-/m1/s1 CIPJAECZXQZUDT-UFKYZMLUSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 CC(=O)OC;CO;C[C@]1(C)O[C@@]1(C)C;CC(C)=O;C[C@H](OC)OC;COC;CO[C@@H](C)OC IMPPAT3_PHYID012366 CID_11274200 Marsdenoside G marsdenoside g CID_11274200 ZINC000255280927 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](O)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]O)[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C40H62O13/c1-10-19(2)35(45)51-32-33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(40,7)34(32)44)50-27-18-26(46-8)30(22(5)48-27)52-36-29(43)31(47-9)28(42)21(4)49-36/h10,21-34,36,42-44H,11-18H2,1-9H3/b19-10+/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,36+,37+,38+,39+,40-/m1/s1 XMNBXDAHYPHWHB-OFGUMKOSSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;C/C=C(\C)C(=O)OC;CO;CC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID012367 CID_44561398 Tenacissoside G tenacissimoside a|tenacissoside g CID_44561398 CHEMBL464723 ZINC000255253092 MolPort-039-338-297 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C42H64O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h11,22-23,25-36,38,45-46H,12-19H2,1-10H3/b20-11+/t22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1 OHDJGUWKOIBIKY-SGFNNURDSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;C/C=C(\C)C(=O)OC;CC(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012368 CID_75412560 Tenacissoside H tenacissoside h CID_75412560 MolPort-028-754-178 CCC(C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@@H](CC[C@@]32[C@]2([C@H]1[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)O3)C(=O)C)C CCCC=O)O[C@@H][C@@H]OC=O)C)))[C@]C)[C@@H]CC[C@]5[C@][C@H]9[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))O3)))))C=O)C))))))))C InChI=1S/C42H66O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h20,22-23,25-36,38,45-46H,11-19H2,1-10H3/t20?,22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1 HRSFCYYMBMDMOU-ZIAOJATMSA-N C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 CC(=O)OC;C[C@]1(C)O[C@@]1(C)C;C[C@H](OC)OC;COC;CO[C@@H](C)OC;CO;CC(C)=O IMPPAT3_PHYID012369 CID_91973812 Tenacissoside I tenacissoside i CID_91973812 ZINC000255218918 MolPort-039-338-298 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)cccccc6))))))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C InChI=1S/C44H62O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-13,23-24,27-38,40,47-48H,14-21H2,1-8H3/t23-,24-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42+,43+,44-/m1/s1 HXIHLBDNTFYMIC-ROIFRVDESA-N CC(CC1CC2CCCC23CC32CCC3CC(CC4CCC(CC5CCCCC5)CC4)CCC3C12)C1CCCCC1 OC(OC1CC2CCCC23OC32CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C12)C1CCCCC1 O=C(OC1CC2CCCC23OC32CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C12)c1ccccc1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;cC(=O)OC;CC(=O)OC;CC(C)=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID012370 CID_11657939 Tenacissoside L tenacissoside l CID_11657939 ZINC000255248772 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@]3(O)[C@@H](O)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@]5O)[C@@H]O)C))))))C)))))O)))))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C42H72O16/c1-20-32(45)36(52-9)33(46)37(55-20)58-35-22(3)54-31(18-27(35)51-8)57-34-21(2)53-30(17-26(34)50-7)56-25-11-12-38(5)24(16-25)10-13-41(48)28(38)19-29(44)39(6)40(47,23(4)43)14-15-42(39,41)49/h20-37,43-49H,10-19H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-/m1/s1 NTSQICOYYNAVPJ-XDGSDNFLSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 COC;C[C@H](OC)OC;CO;CO[C@@H](C)OC IMPPAT3_PHYID012371 CID_11622059 Tenacissoside M tenacissoside m CID_11622059 ZINC000255197666 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@]3(O)[C@@H](OC(=O)C)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@]5O)[C@@H]OC=O)C)))C))))))C)))))O)))))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O))))))))))))C InChI=1S/C44H74O17/c1-21-34(47)38(54-10)35(48)39(57-21)61-37-23(3)56-33(19-29(37)53-9)60-36-22(2)55-32(18-28(36)52-8)59-27-12-13-40(6)26(17-27)11-14-43(50)30(40)20-31(46)41(7)42(49,15-16-44(41,43)51)24(4)58-25(5)45/h21-24,26-39,46-51H,11-20H2,1-10H3/t21-,22-,23-,24+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1 BBPXSUILPKNQKJ-XVMVROSKSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 COC;C[C@H](OC)OC;CO;CC(=O)OC;CO[C@@H](C)OC IMPPAT3_PHYID012372 CID_101694474 Marstenacigenin A marstenacigenin a CID_101694474 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](C(=O)/C=C/c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)[C@@H](O)C)C)O)C O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]C=O)/C=C/cccccc6)))))))))[C@][C@]6O)CC[C@@]5O)[C@@H]O)C))))))C)))))O)))))C InChI=1S/C30H42O6/c1-19(31)28(34)15-16-30(36)27(28,3)23(24(33)10-9-20-7-5-4-6-8-20)18-25-26(2)13-12-22(32)17-21(26)11-14-29(25,30)35/h4-10,19,21-23,25,31-32,34-36H,11-18H2,1-3H3/b10-9+/t19-,21-,22-,23-,25+,26-,27+,28+,29-,30+/m0/s1 QVZCCVNQRNHWFQ-QVZAOLLMSA-N CC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12 OC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12 O=C(C=Cc1ccccc1)C1CC2C3CCCCC3CCC2C2CCCC12 CO;c/C=C/C(C)=O IMPPAT3_PHYID012373 CID_101694475 Marstenacigenin B marstenacigenin b CID_101694475 ZINC000255246528 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)[C@@H](OC(=O)c1ccccc1)C)C)O)C O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)[C@@H]OC=O)cccccc6))))))))C))))))C)))))O)))))C InChI=1S/C35H44O8/c1-22(42-29(37)23-10-6-4-7-11-23)33(39)18-19-35(41)32(33,3)28(43-30(38)24-12-8-5-9-13-24)21-27-31(2)16-15-26(36)20-25(31)14-17-34(27,35)40/h4-13,22,25-28,36,39-41H,14-21H2,1-3H3/t22-,25-,26-,27+,28+,31-,32+,33+,34-,35+/m0/s1 NKZMHZRTSMJERA-RXXPBTNOSA-N CC(CCC1CCC2C3CCC4CCCCC4C3CC(CC(C)C3CCCCC3)C12)C1CCCCC1 OC(OCC1CCC2C3CCC4CCCCC4C3CC(OC(O)C3CCCCC3)C12)C1CCCCC1 O=C(OCC1CCC2C3CCC4CCCCC4C3CC(OC(=O)c3ccccc3)C12)c1ccccc1 CO;cC(=O)OC IMPPAT3_PHYID012374 CID_44561449 11alpha-O-Benzoyl-12beta-O-acetyltenacigenin B 11alpha-o-benzoyl-12beta- o-acetyltenacigenin b CID_44561449 CHEMBL520090 ZINC000042888250 O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)cccccc6))))))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C InChI=1S/C30H38O7/c1-17(31)22-12-15-30-28(22,4)25(35-18(2)32)23(36-26(34)19-8-6-5-7-9-19)24-27(3)13-11-21(33)16-20(27)10-14-29(24,30)37-30/h5-9,20-25,33H,10-16H2,1-4H3/t20-,21-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1 LOAURWLTTGBJLR-RDDFAFGGSA-N CC(CC1CC2CCCC23CC32CCC3CCCCC3C12)C1CCCCC1 OC(OC1CC2CCCC23OC32CCC3CCCCC3C12)C1CCCCC1 O=C(OC1CC2CCCC23OC32CCC3CCCCC3C12)c1ccccc1 CO;CC(C)=O;C[C@]1(C)O[C@@]1(C)C;cC(=O)OC;CC(=O)OC IMPPAT3_PHYID012375 CID_69570114 Marsileagenin A marsileagenin a|Marsileagenin A CID_69570114 ZINC000255253106 SCHEMBL5797939 OC[C@]12[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([C@@H](C3(C)C)O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C OC[C@@][C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C InChI=1S/C30H50O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(32)22(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-21(33)30(17,15-31)24(36)23(25)35/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18+,19-,20+,21-,22-,23-,24-,27-,28+,29+,30-/m0/s1 OHESFZVJCGEPFC-BJNXWBGPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID012376 CID_5318007 6-Hentriacontanol hentriacontan-6-ol CID_5318007 CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))O InChI=1S/C31H64O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-6-4-2/h31-32H,3-30H2,1-2H3 BTIPNGPHUGUYAR-UHFFFAOYSA-N CO IMPPAT3_PHYID012377 CID_60983 2,3-Heptanedione acetyl valeryl CID_60983 CHEMBL364588 CHEBI:88623 ZINC000001663926 DK55DDE86P SCHEMBL109416 MolPort-002-501-994 CCCCC(=O)C(=O)C CCCCC=O)C=O)C InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 FJPGAMCQJNLTJC-UHFFFAOYSA-N CC(=O)C(C)=O IMPPAT3_PHYID012378 CID_566657 1,2-Cyclopentanedione 1,2-cyclopentane dione CID_566657 ZINC000100626281 SCHEMBL289021 MolPort-029-944-668 O=C1CCCC1=O O=CCCCC5=O InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2 CIISBNCSMVCNIP-UHFFFAOYSA-N CC1CCCC1C OC1CCCC1O O=C1CCCC1=O CC(=O)C(=O)C IMPPAT3_PHYID012379 CID_538757 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone 2,4-dihydroxy-2,5-dimethyl-3(2h)-furan-3-one CID_538757 SCHEMBL17143362 CC1=C(O)C(=O)C(O1)(C)O CC=CO)C=O)CO5)C)O InChI=1S/C6H8O4/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3 GMQUMWVEWMCMOQ-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1C=COC1 CC1=C(O)C(=O)C(C)(O)O1 IMPPAT3_PHYID012380 CID_20124 1,4-Dinitropiperazine n,n-dinitropiperazine CID_20124 ZINC000001705641 SCHEMBL251934 [O-][N+](=O)N1CCN(CC1)[N+](=O)[O-] [O-][N+]=O)NCCNCC6))[N+]=O)[O-] InChI=1S/C4H8N4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H2 GSUMZAMXDRIYCL-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 C1CNCCN1 CN([N+](=O)[O-])C IMPPAT3_PHYID012381 CID_601627 Ethyl N-(o-anisyl)formimidate ethyl n-(o-anisyl) formimidate CID_601627 CCO/C=N/c1ccccc1OC CCO/C=N/cccccc6OC InChI=1S/C10H13NO2/c1-3-13-8-11-9-6-4-5-7-10(9)12-2/h4-8H,3H2,1-2H3/b11-8+ QOTWPVNGSQSOPI-DHZHZOJOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/N=C/OC;cOC IMPPAT3_PHYID012382 CID_568565 Ethyl(dimethyl)ethoxysilane ethyl(dimethyl)ethoxysilane CID_568565 SCHEMBL108748 CCO[Si](CC)(C)C CCO[Si]CC))C)C InChI=1S/C6H16OSi/c1-5-7-8(3,4)6-2/h5-6H2,1-4H3 FKDLBUPSJQZYFZ-UHFFFAOYSA-N CO[Si](C)(C)C IMPPAT3_PHYID012383 CID_69980 Furan-2,5-dicarbaldehyde 2,5-furandicarboxaldehyde CID_69980 CHEBI:83385 ZINC000001613506 L4HT8N2Z72 SCHEMBL51391 MolPort-003-846-712 O=Cc1ccc(o1)C=O O=Ccccco5)C=O InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H PXJJKVNIMAZHCB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC=O;coc IMPPAT3_PHYID012384 CID_3013625 Glycyl-L-proline glycyl-l-proline CID_3013625 CHEMBL80548 CHEBI:73779 ZINC000001637972 BJZ69WB3VD SCHEMBL155067 MolPort-002-499-499 NCC(=O)N1CCC[C@H]1C(=O)O NCC=O)NCCC[C@H]5C=O)O InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 KZNQNBZMBZJQJO-YFKPBYRVSA-N C1CCCC1 C1CCNC1 C1CCNC1 CN;CC(=O)N(C)C;CC(=O)O IMPPAT3_PHYID012385 CID_568041 2-Hydroxy-N,2,3,3-tetramethylbutanamide 2-hydroxy-n,2,3,3-tetramethyl-butanamide CID_568041 CNC(=O)C(C(C)(C)C)(O)C CNC=O)CCC)C)C))O)C InChI=1S/C8H17NO2/c1-7(2,3)8(4,11)6(10)9-5/h11H,1-5H3,(H,9,10) BEJFIPVINMMCAV-UHFFFAOYSA-N CNC(C)=O;CO IMPPAT3_PHYID012386 CID_597971 1-Isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol 1-isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol CID_597971 CC(CC1OCC2(C1C(C)(C)CCC2)O)C CCCCOCCC5CC)C)CCC6)))))O))))))C InChI=1S/C14H26O2/c1-10(2)8-11-12-13(3,4)6-5-7-14(12,15)9-16-11/h10-12,15H,5-9H2,1-4H3 NNNNPTIIXQMRPR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2COCC2C1 C1CCC2COCC2C1 COC;CO IMPPAT3_PHYID012387 CID_22214449 Methyl 4-O-acetyl-2,3-di-O-methyl-alpha-D-xylopyranoside methyl 4-o-acetyl-2,3-di-o-methyl-à-d-xylopyranoside CID_22214449 CO[C@H]1[C@@H](CO[C@@H]([C@@H]1OC)OC)OC(=O)C CO[C@H][C@@H]CO[C@@H][C@@H]6OC)))OC)))))OC=O)C InChI=1S/C10H18O6/c1-6(11)16-7-5-15-10(14-4)9(13-3)8(7)12-2/h7-10H,5H2,1-4H3/t7-,8+,9-,10+/m1/s1 OKSHEFLCAPNCDG-RGOKHQFPSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;CO[C@H](C)OC;CC(=O)OC IMPPAT3_PHYID012388 CID_56650094 methyl 2,4-di-O-methyl-alpha-d-glucopyranoside methyl-2,4-di-o-methyl-à-d-glucopyranoside CID_56650094 ZINC000139013871 SCHEMBL7152330 CO[C@H]1[C@@H](OC)O[C@@H]([C@H]([C@@H]1O)OC)CO CO[C@H][C@@H]OC))O[C@@H][C@H][C@@H]6O))OC)))CO InChI=1S/C9H18O6/c1-12-7-5(4-10)15-9(14-3)8(13-2)6(7)11/h5-11H,4H2,1-3H3/t5-,6+,7-,8-,9+/m1/s1 GIHLORHCSSNTGS-WUNNTHRKSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;CO[C@H](C)OC;CO IMPPAT3_PHYID012389 CID_21206 Methyl 12-methyltetradecanoate methyl ester of 12-methyl tetradecanoic acid|methyl ester of (s)-12-methyl-tetradecanoic acid CID_21206 CHEBI:142658 SCHEMBL2499676 MolPort-003-958-721 CCC(CCCCCCCCCCC(=O)OC)C CCCCCCCCCCCCCC=O)OC)))))))))))))C InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3 BJIUDNXPLSJWKE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012390 CID_5364521 Z,E-2-Methyl-3,13-octadecadien-1-ol z,e-2-methyl-3,13-octadecadien-1-ol CID_5364521 CCCC/C=C/CCCCCCCC/C=C\C(CO)C CCCC/C=C/CCCCCCCC/C=C\CCO))C InChI=1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20/h6-7,16-17,19-20H,3-5,8-15,18H2,1-2H3/b7-6+,17-16- ZIOOKYHAOBSYOH-NGLZPYLXSA-N C/C=C/C;C/C=C\C;CO IMPPAT3_PHYID012391 CID_989 DL-Pantolactone pantolactone CID_989 CHEMBL4066633 IID733HD2M SCHEMBL152955 OC1C(=O)OCC1(C)C OCC=O)OCC5C)C InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3 SERHXTVXHNVDKA-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CO;COC(=O)C IMPPAT3_PHYID012392 CID_82191 1-Formylpiperazine 1-piperazinecarboxaldehyde CID_82191 CHEBI:151031 ZINC000000155418 SCHEMBL8467 MolPort-001-768-828 O=CN1CCNCC1 O=CNCCNCC6 InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2 MSSDTZLYNMFTKN-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 C1CNCCN1 CN(C=O)C;CNC IMPPAT3_PHYID012393 CID_89436 1,2-Tetradecanediol 1,2-tetradecanediol CID_89436 CHEBI:84951 XJ32081WYO SCHEMBL466171 MolPort-001-790-248 CCCCCCCCCCCCC(CO)O CCCCCCCCCCCCCCO))O InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3 DWANEFRJKWXRSG-UHFFFAOYSA-N CO IMPPAT3_PHYID012394 CID_536446 Bicyclo[4.3.0]nonane, 2,2,6,7-tetramethyl-7-hydroxy- 2.2.6,7-tetramethyl-7-hydroxy-bicyclo[4.3.0]nonane CID_536446 CC1(C)CCCC2(C1CCC2(C)O)C CCC)CCCCC6CCC5C)O)))))C InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)10(11)6-9-13(12,4)14/h10,14H,5-9H2,1-4H3 FKJSYGBGLOFDEN-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CO IMPPAT3_PHYID012395 CID_40490600 Luteolin 7-O-beta-D-Glucuronide luteolin 7-o-beta-d-glucuronide|luteolin-7-o-β-d-glucuronide CID_40490600 CHEBI:58385 [O-]C(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O [O-]C=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1 VSUOKLTVXQRUSG-ZFORQUDYSA-M CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)[O-];CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID012396 CID_56842615 Bisabolene oxide bisabolene oxide CID_56842615 CC(=CC1CC(C2(O1)CCC(=CC2)C)C)C CC=CCCCCO5)CCC=CC6))C)))))C)))))C InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3 DEIBHEUILKXZOZ-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCO2 C1=CCC2(CC1)CCCO2 CC=C(C)C;COC IMPPAT3_PHYID012397 CID_5464461 Jaceidin jaceidin|Jaceidin CID_5464461 CHEMBL161878 CHEBI:175610 ZINC000005732760 SCHEMBL13560795 MolPort-001-742-367 COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC COcccccc6O))))cocccO)ccc6c=O)c%10OC)))))O))OC InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 XUWTZJRCCPNNJR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID012398 CID_185766 6-Hydroxyluteolin 7-glucoside 6-hydroxy-luteolin-7-glucoside CID_185766 CHEMBL469621 ZINC000031502638 SCHEMBL6239878 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1 HYPKUHLLPBGDLF-IAAKTDFRSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID012399 CID_85864149 alpha-Bisabolol oxide C alpha-bisabololoxide-c|bisabolol oxide c CID_85864149 CHEBI:173145 CC(=CCCC1(C)OC2(C)CCC1CC2O)C CC=CCCCC)OCC)CCC6CC6O))))))))))))C InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 YXKYEDPZIRLAKN-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1CC2CCC1CO2 CC=C(C)C;CO;COC IMPPAT3_PHYID012400 CID_543400 2-Hydroxycyclopentadecanone exaltoin|2-hydroxycyclopentadecanone CID_543400 SCHEMBL2864371 OC1CCCCCCCCCCCCCC1=O OCCCCCCCCCCCCCCC%15=O InChI=1S/C15H28O2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)17/h14,16H,1-13H2 UCPNHIPCCLLQGA-UHFFFAOYSA-N CC1CCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCC1 O=C1CCCCCCCCCCCCCC1 CO;CC(=O)C IMPPAT3_PHYID012401 CID_91700388 [S-(R*,R*)]-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one bisabolone oxide a CID_91700388 CC1=CC[C@H](CC1)[C@]1(C)CCC(=O)C(O1)(C)C CC=CC[C@H]CC6))[C@]C)CCC=O)CO6)C)C InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1 MJWZYBQLHJQQJJ-DOMZBBRYSA-N CC1CCC(C2CCCCC2)CC1 OC1CCC(C2CCCCC2)OC1 O=C1CCC(C2CC=CCC2)OC1 CC=C(C)C;CC(=O)C;COC IMPPAT3_PHYID012402 CID_129761261 1h-Cycloprop[e]azulen-7-ol 1h-cycloprop[e]azulen-7-ol CID_129761261 SCHEMBL20774455 Oc1ccc2-c1c1Cc1ccc2 Occcc-c5cCc3ccc8 InChI=1S/C11H8O/c12-10-5-4-7-2-1-3-8-6-9(8)11(7)10/h1-5,12H,6H2 OQBSAMYKCXFUSQ-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 c1cc2cccc-2c2c(c1)C2 cO IMPPAT3_PHYID012403 CID_5352496 (E)-Tonghaosu trans-ene-ynedicycloether|(e)-en-yn-dicycloether|en-yn-dicycloether CID_5352496 2G35N7UJFC SCHEMBL3660561 CC#CC#C/C=C/1\C=CC2(O1)CCCO2 CC#CC#C/C=C\C=CCO\5)CCCO5 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ WTRXKCNFPMTAJV-KPKJPENVSA-N CC1CCC2(CCCC2)C1 CC1CCC2(CCCO2)O1 C=C1C=CC2(CCCO2)O1 CC#CC#C/C=C1\C=CC(C)(OC)O1 IMPPAT3_PHYID012404 CID_102095305 Chamomillol chamomillol|chamomillol CID_102095305 ZINC000014918738 CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@]6O)CC)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1 MUROKQYXIPVTGD-QPSCCSFWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC(=CC)C;CO IMPPAT3_PHYID012405 CID_5352495 Hexadec-11-yn-13,15-diene hexadec-11-yn-13,15-diene CID_5352495 CCCCCCCCCCC#C/C=C/C=C CCCCCCCCCCC#C/C=C/C=C InChI=1S/C16H26/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8,10,12-16H2,2H3/b7-5+ FWRSRLMOSLAFAV-FNORWQNLSA-N C=C/C=C/C#CC IMPPAT3_PHYID012406 CID_53324084 4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside 7-o-rutinoside-4,5,7-trihydroxy-3-methoxyflavone CID_53324084 CHEMBL1689264 CHEBI:68350 ZINC000072127627 COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O COccoccc6=O))cO)ccc6)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))cccccc6))O InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1 DDCXRGLXWQTCFL-ZREHCGJISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;coc;c=O;cO;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID012407 CID_91753435 Spiro-ether chamomilla ester i and ii (spiroethers) CID_91753435 CC#CC#CCC1C=CC2(O1)CCCO2 CC#CC#CCCC=CCO5)CCCO5 InChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3 NJLYCNZOTQCQMC-UHFFFAOYSA-N C1CCC2(C1)CCCC2 C1COC2(C1)CCCO2 C1=CC2(CCCO2)OC1 CC#CC#CC;COC1(C)C=CCO1 IMPPAT3_PHYID012408 CID_101306740 Gymnosporol gymnosporol|Gymnosporol CID_101306740 ZINC000238768697 O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1[C@@H](C2)O)(C)C)C)C O=CC=C[C@@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)C[C@@H]6[C@@H]C%10)O)))C)C)))))))C))C InChI=1S/C30H46O3/c1-25(2)11-12-27(5)13-14-29(7)18(19(27)16-25)15-20(31)24-28(6)10-9-22(33)26(3,4)23(28)21(32)17-30(24,29)8/h15,19,21,23-24,32H,9-14,16-17H2,1-8H3/t19-,21+,23-,24+,27+,28-,29+,30+/m0/s1 DEQPUWRVFJBHIM-PAKLJSQCSA-N CC1CCC2C(CCC3C4CCC5CCCCC5C4CC(C)C23)C1 OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1 CC(=O)C=C(C)C;CC(=O)C;CO IMPPAT3_PHYID012409 CID_601058 Papaverrubine E papaverrubin e|papaverrubine e|Papaverrubin E|Papaverrubine E|papaverrubines e CID_601058 COC1OC2c3cc4OCOc4cc3CCNC2c2c1c1OCOc1cc2 COCOCcccOCOc5cc9CCNC%14cc%18cOCOc5cc9 InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3 XXNNKVDBGXCFHP-UHFFFAOYSA-N C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 cC(OC)OC;c1cOCO1;CNC IMPPAT3_PHYID012410 CID_197775 Rhoeadine rhoeadine|Rhoeadine CID_197775 CHEBI:8836 ZINC000030726952 9Q9C65WH3B SCHEMBL673349 CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C CO[C@H]O[C@@H]cccOCOc5cc9CCN[C@@H]%14cc%18cOCOc5cc9))))))))))C InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 XRBIHOLQAKITPP-SBHAEUEKSA-N C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 c[C@@H](OC)OC;c1cOCO1;CN(C)C IMPPAT3_PHYID012411 CID_104361 Caulophyllogenin caulophyllogenin CID_104361 CHEMBL2386968 ZINC000031351476 SCHEMBL2597674 MolPort-006-129-942 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 FABOBEOYNMHSHB-UAWZMHPWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012412 CID_21607812 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid hispidacin CID_21607812 ZINC000255259903 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 PTDAHAWQAGSZDD-NADIDOHQSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012413 CID_188481 Myrsellinol Myrsellinol CID_188481 CC(=CCc1c(OCC(C(O)(C)C)O)ccc2c1oc(=O)cc2)C CC=CCccOCCCO)C)C))O))))cccc6oc=O)cc6))))))))))))C InChI=1S/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3 WCRIXDCUKSRGRM-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CC=C(C)C;cOC;CO;coc;c=O IMPPAT3_PHYID012414 CID_7266 2,4-Diaminophenol 2,4-diaminophenol|Diaminopropane CID_7266 CHEMBL2924225 ZINC000000388490 H691WBT7OS SCHEMBL27284 MolPort-006-110-475 Nc1ccc(c(c1)N)O Ncccccc6)N))O InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2 XIWMTQIUUWJNRP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN;cO IMPPAT3_PHYID012415 CID_78350 N,N'-Bis(3-aminopropyl)-1,3-propanediamine norspermine CID_78350 CHEMBL91193 CHEBI:45718 ZINC000001656877 SCHEMBL181589 MolPort-002-498-922 NCCCNCCCNCCCN NCCCNCCCNCCCN InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2 ZAXCZCOUDLENMH-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID012416 CID_13326387 Azukisaponin II azukisaponin ii CID_13326387 ZINC000255254089 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 OKIHRVKXRCAJFQ-RVAPODRHSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012417 CID_13878151 Cauloside C cauloside c CID_13878151 CHEMBL537960 CHEBI:81174 909OGZ2782 MolPort-046-836-952 OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 RROGHRHLBLVQSG-UUWFFIQNSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012418 CID_656760 Dehydrosoyasaponin I 22-ketone,3-o-[alpha-l-rhamnopyranosyl-(1¡ú2)-beta-d-galactopyranosyl-(1¡+|dehydro-soyasaponin-i|dehydrosoyasaponin i|Dehydrosoyasaponin I CID_656760 CHEBI:34668 ZINC000253390099 SCHEMBL19798149 MolPort-044-754-059 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6=O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 CROUPKILZUPLQA-ITVSDQETSA-N CC1CCCC2C1CCC1C2CCC2C3CCC(CC4CCCCC4CC4CCCCC4CC4CCCCC4)CC3CCC21 OC1CCCC2C1CCC1C2CCC2C3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3CCC21 O=C1CCCC2C3=CCC4C5CCC(OC6OCCCC6OC6OCCCC6OC6CCCCO6)CC5CCC4C3CCC12 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID012419 CID_14779979 Medicoside C medicoside c|Medicoside C CID_14779979 OCC1OC(OC2C(OCC(C2O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOCCOCCC6O))O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57) NMFXQSHZSKXLRM-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC=C(C)C;CC(=O)O;COC(C)OC IMPPAT3_PHYID012420 CID_495195 Medicoside G medicoside g|Medicoside G CID_495195 OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CC(C(C4(C)C(=O)O)OC4OC(CO)C(C(C4O)O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)O)))OCOCCO))CCC6O))O))O)))))))O)))))))))))C6CCCC%10))C)C)))))C)))))))CCC6O))O))O InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53) LFWLYNKBYSIXAH-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC(C)=O)C;CC=C(C)C;CC(=O)O;COC(C)OC IMPPAT3_PHYID012421 CID_101835360 (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid medicoside h CID_101835360 ZINC000255217761 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O)))))))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O19/c1-20-28(51)31(54)33(56)37(62-20)64-35-29(52)24(50)19-61-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(65-38-34(57)32(55)30(53)25(18-48)63-38)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)/t20-,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,43+,44+,45+,46-,47-/m0/s1 HLNPLLKKVMGOKC-AWGCDCPLSA-N CC(CC1CCCCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@H](OC(C)=O)C IMPPAT3_PHYID012422 CID_102058351 (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid medicoside l CID_102058351 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)83-50)15-13-57(23,5)58(30,6)11-10-31(56)59(47,7)53(78)79/h8,22,24-52,61-77H,9-21H2,1-7H3,(H,78,79)/t22-,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,56+,57+,58+,59-,60-/m0/s1 RXOLZUNGPCPEOV-QXHMEWQWSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID012423 CID_5353734 Oleoyl oleoyl CID_5353734 CHEMBL191896 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)[O-])O.[Na+] CCCCCCCC/C=C/CCCCCCCC=O)OCCCOP=O)O)[O-]))))O.[Na+] InChI=1S/C21H41O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26);/q;+1/p-1/b10-9+; XGRLSUFHELJJAB-RRABGKBLSA-M C/C=C/C;COC(C)=O;COP(=O)([O-])O;CO;[Na+] IMPPAT3_PHYID012424 CID_596401 Sativan sativan|sativin CID_596401 COc1cc(OC)ccc1C1COc2c(C1)ccc(c2)O COcccOC))ccc6CCOccC6)cccc6)O InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 TUXCLJQCYVCGDW-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO IMPPAT3_PHYID012425 CID_92797 2-O-beta-D-Glucopyranosyl-D-glucose sophorose CID_92797 ZINC000013522851 ZHQ3C30OP1 SCHEMBL1973631 O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=C[C@@H][C@H][C@@H][C@@H]CO))O))O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1 PZDOWFGHCNHPQD-VNNZMYODSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO;CO[C@@H](C)OC IMPPAT3_PHYID012426 CID_164453 Soyasaponin VI chromosaponin i|soyasaponin vi|Soyasaponin VI|chromosaponin I CID_164453 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@H]2CC(=O)C(=C(O2)C)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O[C@H]CC=O)C=CO6)C))O)))))))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29+,30+,31-,32+,33-,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1 ONAAMCDHQSWPDU-BKUHCKHBSA-N CC1CCCC(CC2CCCC3C2CCC2C3CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC32)C1 OC1CCOC(OC2CCCC3C2CCC2C4CCC5CC(OC6OCCCC6OC6OCCCC6OC6CCCCO6)CCC5C4CCC32)C1 O=C1C=COC(OC2CCCC3C4=CCC5C6CCC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CC6CCC5C4CCC23)C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CC1=C(O)C(=O)C[C@H](OC)O1 IMPPAT3_PHYID012427 CID_5488650 Wairol wairol|Wairol CID_5488650 CHEBI:174247 ZINC000014778678 COc1cc(OC)cc2c1c1c(=O)oc3c(c1o2)ccc(c3)O COcccOC))ccc6cc=O)occc6o9))cccc6)O InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3 GYNHMEBOILXPQT-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;c=O;coc;cO IMPPAT3_PHYID012428 CID_100938719 Zanhic acid zanhic acid|Zanhic acid CID_100938719 O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C O[C@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))C=O)O)))O))))))))C InChI=1S/C30H46O7/c1-25(2)11-12-30(24(36)37)17(13-25)16-7-8-19-26(3)14-18(31)22(33)29(6,23(34)35)20(26)9-10-27(19,4)28(16,5)15-21(30)32/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19+,20+,21-,22-,26+,27+,28+,29-,30+/m0/s1 PLERLWUIYWAWRU-FYJHTGTLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012429 CID_11738939 Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 2-(4-hydroxy-2-methoxy-phenyl)-6-methoxy-benzofuran-3-carboxylic-acid CID_11738939 CHEBI:174407 ZINC000013340678 COC(=O)c1c(oc2c1ccc(c2)OC)c1ccc(cc1OC)O COC=O)ccocc5cccc6)OC))))))))cccccc6OC))))O InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3 FFAIKFRIUGUDRP-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cC(=O)OC;coc;cOC;cO IMPPAT3_PHYID012430 CID_44151023 3'-Methoxycoumestrol 3'-methoxycoumestrol CID_44151023 CHEBI:174832 SCHEMBL5918258 MolPort-028-610-041 COc1cc2c(cc1O)oc1c2c(=O)oc2c1ccc(c2)O COcccccc6O)))occ5c=O)occ6cccc6)O InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3 MQORJFLPGOCLDS-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;cO;coc;c=O IMPPAT3_PHYID012431 CID_5748556 3-Hydroxy-8,9-dimethoxycoumestan 11,12-di-me ether-3,8,9-trihydroxycoumestan CID_5748556 CHEBI:174243 ZINC000014778693 COc1cc2c(cc1OC)oc1c2c(=O)oc2c1ccc(c2)O COcccccc6OC))))occ5c=O)occ6cccc6)O InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3 PKLPURDVDNBFCI-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;coc;c=O;cO IMPPAT3_PHYID012432 CID_10606178 Polygalasaponin XXI 3-o-beta-d-glucopyranoside -(2beta,3beta)-2,3-dihydroxy-12-oleanene-23,28+ CID_10606178 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C53H84O24/c1-21-39(74-42-36(64)30(58)25(57)20-70-42)35(63)38(66)43(71-21)75-40-34(62)32(60)27(19-55)73-45(40)77-47(69)53-14-12-48(2,3)16-23(53)22-8-9-28-49(4)17-24(56)41(76-44-37(65)33(61)31(59)26(18-54)72-44)52(7,46(67)68)29(49)10-11-51(28,6)50(22,5)13-15-53/h8,21,23-45,54-66H,9-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44-,45-,49+,50+,51+,52-,53-/m0/s1 YYKZNHZSXTUOJX-YVJGXEQLSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID012433 CID_10095770 Wistin 4,6-di-me ether,7-o-beta-d-glucopyranoside-4,6,7-trihydroxyisoflavone CID_10095770 CHEMBL464707 ZINC000034208990 OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC))))))cccccc6))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 YLYJXNTZVUEFJZ-DODNOZFWSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC IMPPAT3_PHYID012434 CID_44148106 6-O-alpha-D-Galactopyranosyl-D-mannose 6-o-alpha-d-galactopyranosyl-d-mannose CID_44148106 O=C[C@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O O=C[C@H][C@H][C@@H][C@@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))O))O InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 AYRXSINWFIIFAE-KVOYSHJESA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC=O;CO[C@H](C)OC;CO IMPPAT3_PHYID012435 CID_44258271 Tricin 7-glucuronide 7-o-diglucuronoside-4,5,7-trihydroxy-3,5-dimethoxyflavone CID_44258271 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1OC(C(=O)O)[C@H]([C@@H](C1O)O)O COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@@H]OCC=O)O))[C@H][C@@H]C6O))O))O InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20?,21?,23+/m0/s1 HJWFFBNADKDQPV-GHZYCHRDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;CO;cO;c=O;coc;cO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID012436 CID_12132870 Alfalone alfalone CID_12132870 CHEMBL3982563 CHEBI:174838 ZINC000002563647 MolPort-039-340-753 COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OC)O COcccccc6))ccoccc6=O))cccc6)OC)))O InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3 CQULNEWSZBPFNL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID012437 CID_12600 D-Mannoheptulose d-manno-2-heptulose|l-galacto-2-heptulose|mannoheptulose CID_12600 CHEBI:78363 ZINC000100036265 W19YH62373 SCHEMBL119659 MolPort-044-561-354 OC[C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O OC[C@H][C@H][C@@H][C@@H]C=O)CO)))O))O))O))O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1 HSNZZMHEPUFJNZ-QMTIVRBISA-N CO;CC(C)=O IMPPAT3_PHYID012438 CID_5748586 Lucernol lucernol CID_5748586 CHEBI:171702 Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc(O)c(c2)O Occcccc6)occ5c=O)occ6ccO)cc6)O InChI=1S/C15H8O6/c16-6-1-2-7-11(3-6)20-14-8-4-9(17)10(18)5-12(8)21-15(19)13(7)14/h1-5,16-18H CJPXZAMCIOOMNF-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID012439 CID_23724664 (-)-Medicocarpin medicarpin 3-o-(6-malonylglucoside)-3-hydroxy-9-methoxypterocarpan|medicocarpin CID_23724664 CHEMBL517330 CHEBI:80390 ZINC000015657754 OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 PVEMGMOWXQUWRD-NJAOXFEXSA-N C1CCC(CC2CCC3C(CCC4C5CCCCC5CC34)C2)CC1 C1CCC(OC2CCC3C(C2)OCC2C4CCCCC4OC32)OC1 c1ccc2c(c1)OC1c3ccc(OC4CCCCO4)cc3OCC21 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID012440 CID_74177087 Medicoside I medicoside i|Medicoside I CID_74177087 OCC1OC(OC2C(OCC(C2O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOCCOCCC6O))O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C)))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-43-39(65)36(62)34(60)27(18-53)69-43)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-55)29(48)9-12-51(30,50)6)71-44-40(33(59)26(57)21-68-44)73-45-41(37(63)35(61)28(19-54)70-45)72-42-38(64)32(58)25(56)20-67-42/h7,24-45,53-65H,8-22H2,1-6H3 OKEVWDLMMSVZPI-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID012441 CID_14779974 Medicoside J medicoside j|Medicoside J CID_14779974 OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)O)O)C)C)C(C(C1O)O)O OCCOCOCCO)CCCC6C)C=O)O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))O InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66) VHMKOKUNAPLSBJ-UHFFFAOYSA-N CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID012442 CID_10132 Mesoxalic acid oxopropanedioic acid CID_10132 CHEBI:30842 ZINC000001532759 62R514HE48 SCHEMBL28953 O=C(C(=O)O)C(=O)O O=CC=O)O))C=O)O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N O=C(O)C(=O)C(=O)O IMPPAT3_PHYID012443 CID_6438333 Plastochromanol 8 plastochromanol 8 CID_6438333 C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C C/C=C\CC/C=C/CC/C=C/CC/C=C/CC[C@]C)CCccO6)cC)ccc6)O))C)))))))))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1 PTMZTTPJFDLIOR-HCCCIJMNSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C;cOC;cO IMPPAT3_PHYID012444 CID_3084009 Sativol sativol CID_3084009 CHEBI:174834 ZINC000014778667 COc1ccc2c(c1O)oc(=O)c1c2oc2c1ccc(c2)O COcccccc6O))oc=O)cc6occ5cccc6)O InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3 YLRNDYZYIUVEDH-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;cO;coc;c=O IMPPAT3_PHYID012445 CID_5487671 Trifoliol trifoliol CID_5487671 CHEBI:174836 ZINC000002392256 9SP6AE750W COc1cc(O)c2c(c1)oc1c2c(=O)oc2c1ccc(c2)O COcccO)ccc6)occ5c=O)occ6cccc6)O InChI=1S/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(13)15/h2-6,17-18H,1H3 YFVNQUXNYCREJW-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;cO;coc;c=O IMPPAT3_PHYID012446 CID_46173903 Soyasapogenol D soyasapogenol d|Soyasapogenol D CID_46173903 CHEBI:81077 ZINC000031500845 22HBQ1HBAP MolPort-047-409-076 CO[C@@H]1CC(C)(C)CC2=C3[C@](CC[C@@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CC[C@@H]([C@]2(C)CO)O CO[C@@H]CCC)C)CC=C[C@]CC[C@@]%106C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H][C@]6C)CO)))O InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 JAQZKPHHLRTVCY-ZHRKTGFNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 CO;COC;CC(=C(C)C)C IMPPAT3_PHYID012447 CID_5319733 Methylnissolin 10-methoxymedicarpin CID_5319733 CHEBI:174866 SCHEMBL4779879 COc1ccc2c(c1OC)OC1C2COc2c1ccc(c2)O COcccccc6OC)))OCC5COcc6cccc6)O InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3 UOVGCLXUTLXAEC-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID012448 CID_54100766 7-Hydroxy-2',3',4'-trimethoxyisoflavan 7-hydroxy-2',3',4'-trimethoxyisoflavan CID_54100766 CHEBI:175069 SCHEMBL4726506 COc1c(ccc(c1OC)OC)C1COc2c(C1)ccc(c2)O COcccccc6OC)))OC)))))CCOccC6)cccc6)O InChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3 NAIULWLSYSLHJW-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO IMPPAT3_PHYID012449 CID_131752680 5'-Hydroxy-3'-methoxysativan 7,5'-dihydroxy-2',3',4'-trimethoxyisoflavan CID_131752680 CHEBI:175246 COc1c(cc(c(c1OC)OC)O)C1COc2c(C1)ccc(c2)O COcccccc6OC)))OC)))O)))CCOccC6)cccc6)O InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3 DGDBODTZBJMGDR-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;cO IMPPAT3_PHYID012450 CID_11271 2,4-Dimethyl-3-pentanone isobutyrone|2,4-dimethyi-3-pentanone*|2,4-dimethyl-3-pentanone CID_11271 CHEMBL3560924 CHEBI:87754 ZINC000001653137 7AAP3A50IG SCHEMBL25173 MolPort-001-783-822 CC(C(=O)C(C)C)C CCC=O)CC)C)))C InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 HXVNBWAKAOHACI-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID012451 CID_5312381 Lauroleic acid lauroleic acid CID_5312381 CHEBI:38377 ZINC000015146257 JPV97OJL1C SCHEMBL371618 CC/C=C\CCCCCCCC(=O)O CC/C=C\CCCCCCCC=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3- FKLSONDBCYHMOQ-ARJAWSKDSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID012452 CID_2723897 Cholesteryl acetate cholesteryl acetate|cholesterol acetate CID_2723897 CHEMBL3138728 CHEBI:78242 ZINC000003861169 OTA9A3781T SCHEMBL25655 MolPort-002-501-633 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C)))))C InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 XUGISPSHIFXEHZ-VEVYEIKRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=C(C)C;CC(=O)OC IMPPAT3_PHYID012453 CID_16129739 Nobotanin B nobotanin b|Nobotanin B|nobotanins b CID_16129739 O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O[C@@H]O[C@H]COC=O)cccO)ccc6)O))OC=O)cccO)ccc6)O))O))))))))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O InChI=1S/C82H56O52/c83-26-1-17(2-27(84)47(26)95)72(112)127-64-36(93)5-16(6-37(64)94)71(111)122-14-39-65(67-69(81(121)125-39)132-78(118)23-11-34(91)52(100)59(107)44(23)43-21(76(116)130-67)9-32(89)51(99)58(43)106)129-80(120)25-12-35(92)54(102)62(110)63(25)124-38-13-24-46(61(109)55(38)103)45-22(10-33(90)53(101)60(45)108)77(117)131-68-66-40(126-82(70(68)133-79(24)119)134-73(113)18-3-28(85)48(96)29(86)4-18)15-123-74(114)19-7-30(87)49(97)56(104)41(19)42-20(75(115)128-66)8-31(88)50(98)57(42)105/h1-13,39-40,65-70,81-110,121H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1 UPSJPQLJWPINFL-UUUNESOFSA-N CC(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCC(CC(C)C2CCCCC2)CC1 OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCC(OC(O)C2CCCCC2)CC1 O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccc(OC(=O)c2ccccc2)cc1 CO[C@@H](O)C;cO;cC(=O)OC;cOC(c)=O;cOc;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID012454 CID_16183164 Nobotanin G nobotanin g|Nobotanin G CID_16183164 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O))))))))COC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)109-57-56-34(106-68(58(57)110-65(20)100)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52-,53-,55-,56-,57+,58-,67+,68+/m1/s1 QIMAIZDPMVRNRN-OAYCMOTGSA-N CC(CCC1CC(CC(C)C2CCCCC2)CCC1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)CCC1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)CCC1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cO;cOc IMPPAT3_PHYID012455 CID_101630852 Malabathrin B malabathrin b CID_101630852 O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)20-9-31(84)47(91)54(98)39(20)38-18(69(106)119-61)7-29(82)46(90)53(38)97)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-19(8-30(83)48(92)55(40)99)70(107)120-62-60-35(116-75(64(62)122-72(21)109)123-66(103)15-3-25(78)43(87)26(79)4-15)13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(68(105)117-60)6-28(81)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1 VPBDGZJWXALFDK-QWHYFGCJSA-N CC(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1 OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1 O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO;cOc;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID012456 CID_101630632 Malabathrin C malabathrin c CID_101630632 O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@H]([C@H]5[C@H]4OC(=O)c4cc(O)c(c(c4-c4c(C(=O)O5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccOcccccc6O))O))O)))C=O)O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6)O))O))))))))))))))))ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-13-35-60(62-64(75(116-35)123-66(103)15-3-25(78)43(87)26(79)4-15)122-71(108)20-9-31(84)47(91)54(98)39(20)38-18(70(107)120-62)7-29(82)46(90)53(38)97)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-19(8-30(83)48(92)55(40)99)69(106)119-61-59-34(115-74(111)63(61)121-72(21)109)12-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(68(105)117-59)6-28(81)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1 FLJWXYDFHCAOOP-QWHYFGCJSA-N CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1CCC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1COC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO;cOc;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID012457 CID_101099430 Malabathrin D malabathrin d|Malabathrin D CID_101099430 COC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(c(c4Oc4cc5C(=O)O[C@H]6[C@@H](O[C@H]7[C@H]([C@@H]6OC(=O)c6c(-c5c(c4O)O)c(O)c(c(c6)O)O)OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC7)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)O)O)[C@@H](COC(=O)c4cc(O)c(c(c4)O)O)O[C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O COC=O)cccO)ccc6OcccC=O)O[C@H][C@H]OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O)))))))[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O InChI=1S/C90H62O57/c1-133-81(125)27-12-39(101)58(110)68(120)70(27)136-41-14-25-49(66(118)60(41)112)48-24(11-38(100)57(109)65(48)117)85(129)144-76-75(143-86(25)130)73(43(16-134-78(122)18-2-29(91)51(103)30(92)3-18)138-89(76)146-79(123)19-4-31(93)52(104)32(94)5-19)141-88(132)28-13-40(102)59(111)69(121)71(28)137-42-15-26-50(67(119)61(42)113)47-23(10-37(99)56(108)64(47)116)84(128)142-74-72-44(139-90(77(74)145-87(26)131)147-80(124)20-6-33(95)53(105)34(96)7-20)17-135-82(126)21-8-35(97)54(106)62(114)45(21)46-22(83(127)140-72)9-36(98)55(107)63(46)115/h2-15,43-44,72-77,89-121H,16-17H2,1H3/t43-,44-,72-,73-,74+,75+,76-,77-,89+,90+/m1/s1 JCMYUBOYYXHSQF-JIJLVTKQSA-N CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCC(CC4CCCCC4)CC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4)CC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4)cc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;cOc IMPPAT3_PHYID012458 CID_101965424 [(1S,2S,4R,5R,6R,9R,10S,11R,13R,14R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate isochuanliansu CID_101965424 CC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H]3[C@@]1(C)[C@H](CC3=O)c1ccoc1)(C)[C@H](O)C[C@@H]1[C@]32COC([C@]1([C@@H](C[C@@H]3O)OC(=O)C)C)O CC=O)O[C@H]C=O)[C@H][C@@][C@@H][C@@]6C)[C@H]CC5=O)))cccoc5))))))))C)[C@H]O)C[C@@H][C@@]6COC[C@]6[C@@H]C[C@@H]8O)))OC=O)C))))C))O InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18+,19-,20+,21-,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1 GEHGAWHOBGXBGC-QWPPDVJESA-N CC1CC(C2CCCC2)C2CC(C)C3C(CCC4C5CCCC43CCC5)C12 OC1CC(C2CCOC2)C2CC(O)C3C(CCC4C5CCCC43COC5)C12 O=C1CC(c2ccoc2)C2CC(=O)C3C(CCC4C5CCCC43COC5)C12 CC(=O)OC;CO;CC(=O)C;COC(O)C;coc IMPPAT3_PHYID012459 CID_157022 Meliatoxin A1 meliatoxin a1 CID_157022 CCC(C(=O)OC1OCC23C(C1(C)C(OC(=O)C)C(C2O)OC(=O)C)CC(C1(C3C(=O)CC2(C31OC3CC2c1ccoc1)C)C)O)C CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6OC3CC6cccoc5))))))))))C)))))C))O))))))))))C InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-23(39)33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-24-35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3 PRAMYZIXNOZDQY-UHFFFAOYSA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 COC(OC(C)=O)C;COC(C)=O;CO;CC(=O)C;CC1OC1(C)C;coc IMPPAT3_PHYID012460 CID_174648 Meliatoxin A2 meliatoxin a2|Meliatoxin A2 CID_174648 CC(=O)OC1C(O)C23COC(C(C1OC(=O)C)(C3CC(C1(C2C(=O)CC2(C31OC3CC2c1ccoc1)C)C)O)C)OC(=O)C(C)C CC=O)OCCO)CCOCCC8OC=O)C))))C6CCCC%10C=O)CCC6OC3CC6cccoc5))))))))))C)))))C))O))))C))OC=O)CC)C InChI=1S/C34H44O12/c1-15(2)28(40)45-29-31(6)21-11-22(38)32(7)25(33(21,14-42-29)26(39)24(43-16(3)35)27(31)44-17(4)36)20(37)12-30(5)19(18-8-9-41-13-18)10-23-34(30,32)46-23/h8-9,13,15,19,21-27,29,38-39H,10-12,14H2,1-7H3 RYOHUDAYJZTZOF-UHFFFAOYSA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 COC(C)=O;CO;COC(OC(C)=O)C;CC(=O)C;CC1OC1(C)C;coc IMPPAT3_PHYID012461 CID_174647 Meliatoxin B1 meliatoxin b1|Meliatoxin B1 CID_174647 CCC(C(=O)OC1OCC23C(C1(C)C(OC(=O)C)C(C2O)OC(=O)C)CC(C1(C3C(=O)CC2(C1CC(=O)C2c1ccoc1)C)C)O)C CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))))))))C InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3 PGTAYRVRANEPEM-UHFFFAOYSA-N CC1CC2C(CC(C)C3C2CCC2C4CCCC23CCC4)C1C1CCCC1 OC1CC2C(CC(O)C3C2CCC2C4CCCC23COC4)C1C1CCOC1 O=C1CC2C(CC(=O)C3C2CCC2C4CCCC23COC4)C1c1ccoc1 COC(OC(C)=O)C;CC(=O)C;coc;CO;COC(C)=O IMPPAT3_PHYID012462 CID_174646 Meliatoxin B2 meliatoxin b2|Meliatoxin B2 CID_174646 CC(=O)OC1C(O)C23COC(C(C1OC(=O)C)(C2CC(C1(C3C(=O)CC2(C1CC(=O)C2c1ccoc1)C)C)O)C)OC(=O)C(C)C CC=O)OCCO)CCOCCC8OC=O)C))))C6CCCC%10C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))C))OC=O)CC)C InChI=1S/C34H44O12/c1-15(2)29(41)46-30-33(7)22-11-23(39)32(6)21-10-19(37)24(18-8-9-42-13-18)31(21,5)12-20(38)26(32)34(22,14-43-30)27(40)25(44-16(3)35)28(33)45-17(4)36/h8-9,13,15,21-28,30,39-40H,10-12,14H2,1-7H3 RVDWIBIPETYACU-UHFFFAOYSA-N CC1CC2C(CC(C)C3C2CCC2C4CCCC23CCC4)C1C1CCCC1 OC1CC2C(CC(O)C3C2CCC2C4CCCC23COC4)C1C1CCOC1 O=C1CC2C(CC(=O)C3C2CCC2C4CCCC23COC4)C1c1ccoc1 COC(C)=O;coc;CO;COC(OC(C)=O)C;CC(=O)C IMPPAT3_PHYID012463 CID_21123503 Nimbolidin A nimbolidin a|nimbolidin a CID_21123503 ZINC000255247366 COC(=O)C[C@H]1[C@](C)(C2=C(C)[C@@H](C[C@@H]2OC(=O)C)c2ccoc2)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](OC(=O)C)C[C@H]([C@@]3(C)CO2)OC(=O)C COC=O)C[C@H][C@]C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5))))))))[C@H]OC=O)cccccc6))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)C)))C[C@H][C@@]6C)CO9)))OC=O)C InChI=1S/C40H48O12/c1-21-27(26-14-15-47-19-26)16-28(49-22(2)41)33(21)40(7)29(17-32(44)46-8)39(6)31(51-24(4)43)18-30(50-23(3)42)38(5)20-48-34(35(38)39)36(40)52-37(45)25-12-10-9-11-13-25/h9-15,19,27-31,34-36H,16-18,20H2,1-8H3/t27-,28+,29-,30-,31+,34-,35+,36-,38-,39+,40-/m1/s1 NOANSNPNWFTAEY-WNNCTZNVSA-N CC(CC1C(C2CCC(C3CCCC3)C2)CC2CCCC3CCC1C32)C1CCCCC1 OC(OC1C(C2CCC(C3CCOC3)C2)CC2CCCC3COC1C32)C1CCCCC1 O=C(OC1C(C2=CC(c3ccoc3)CC2)CC2CCCC3COC1C32)c1ccccc1 COC(C)=O;CC(=C(C)C)C;CC(=O)OC;coc;cC(=O)OC;COC IMPPAT3_PHYID012464 CID_12874819 Nimbolidin B nimbolidin b|nimbolidin b CID_12874819 ZINC000255260119 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C COC=O)C[C@@H][C@@]C)[C@@H]OC=O)C)))C[C@H][C@@][C@@H]6[C@H][C@H][C@@]%10C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5)))))))))OC=O)/C=C/C))/C)))))OC5))))C))OC=O)C InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(7,18-46-32)28(48-22(5)40)16-29(49-23(6)41)37(33,8)27(15-30(42)44-10)38(34,9)31-20(3)25(24-12-13-45-17-24)14-26(31)47-21(4)39/h11-13,17,25-29,32-34H,14-16,18H2,1-10H3/b19-11+/t25-,26+,27-,28-,29+,32-,33+,34-,36-,37+,38-/m1/s1 PWNMHYCRLXJKMN-QRBAKXOVSA-N C1CCC(C2CCC(C3CC4CCCC5CCC(C3)C54)C2)C1 C1CC2COC3CC(C4CCC(C5CCOC5)C4)CC(C1)C23 C1=C(C2CC3CCCC4COC(C2)C43)CCC1c1ccoc1 COC(C)=O;CC(=O)OC;CC(=C(C)C)C;coc;C/C=C(\C)C(=O)OC;COC IMPPAT3_PHYID012465 CID_6440564 2-Butenoic acid, 2-methyl-, (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-bis(acetyloxy)-2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-5-hydroxy-1,6b,9a,12a-tetramethyl-2H,5H-cyclopent(a)isobenzofuro(7,1-gh)(3)benzoxepin-12-yl ester, (2E)- nimbolinin b CID_6440564 C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@](C2[C@]1(C)C1=C(C)[C@@H](CC1OC(C2)O)c1ccco1)(C)C(CC3OC(=O)C)OC(=O)C)C)\C C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@]C[C@]9C)C=CC)[C@@H]CC5OCC%10)O)))))cccco5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C))))))))\C InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)15-26(43-20(5)37)34(30,7)24-14-27(38)44-23-13-21(22-11-10-12-40-22)18(3)28(23)35(24,31)8/h9-12,21,23-27,29-31,38H,13-16H2,1-8H3/b17-9+/t21-,23?,24?,25?,26?,27?,29-,30+,31-,33-,34+,35-/m1/s1 AMWGLRNNROPNBO-JKXNYECQSA-N C1CCC(C2CC3CCCC4C(CC5CCC6CCCC4C65)C3C2)C1 C1COC(C2CC3OCCC4C(CC5OCC6CCCC4C65)C3C2)C1 C1=C2C(CC1c1ccco1)OCCC1C2CC2OCC3CCCC1C32 C/C=C(\C)C(=O)OC;COC(C)=O;COC;CC(=C(C)C)C;COC(O)C;coc IMPPAT3_PHYID012466 CID_101665152 [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate trichilin b CID_101665152 CCC(C(=O)OC1OC[C@@]23[C@H]([C@@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C CCCC=O)OCOC[C@@][C@H][C@@]6C)[C@H]OC=O)C)))[C@@H][C@@H]6O))OC=O)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15?,19-,20-,21+,22+,24+,25-,26-,27-,28+,30?,31-,32+,33+,34-,35+/m0/s1 AYBKFVIPPCLFDH-WCNFCXCJSA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 COC(OC(C)=O)C;CC(=O)OC;CO;CC(=O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID012467 CID_102004580 Ohchinin ohchinin CID_102004580 ZINC000252483495 MolPort-039-052-691 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1 FCOMMYNXUJVOPV-VSCMBUAFSA-N CC(CCC1CCCCC1)CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23 OC(CCC1CCCCC1)OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23 O=C(C=Cc1ccccc1)OC1CCC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23 COC(C)=O;COC;coc;c/C=C/C(=O)OC;CO;CC(=C(C)C)C IMPPAT3_PHYID012468 CAS_86160-86-3 Ohchinolal ohchinolal COC(=O)CC1C2(C)C(OC(=O)C(=CC)C)CC(C(C2C(C2C1(C)C1=C(C)C(CC1O2)c1ccoc1)OC(=O)C)(C)C=O)O COC=O)CCCC)COC=O)C=CC))C))))CCCC6CCC%10C)C=CC)CCC5O8)))cccoc5))))))))))OC=O)C)))))C)C=O)))O InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3 JOVDKZRXWAATEG-UHFFFAOYSA-N C1CCC(C2CC3CC4CC5CCCCC5CC4C3C2)C1 C1CCC2CC3C(CC2C1)OC1CC(C2CCOC2)CC13 C1=C2C(CC1c1ccoc1)OC1CC3CCCCC3CC21 COC(C)=O;coc;CC=C(C)C(=O)OC;CC=O;CO;CC(=C(C)C)C;COC IMPPAT3_PHYID012469 CID_44584371 Ohchinolide A ohchinolide a CID_44584371 CHEMBL452907 ZINC000049841416 CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)OC(=O)c1ccccc1)C CC=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6C)[C@H]CC=O)O[C@@H]C=CC)[C@@H]C5)cccoc5)))))))[C@]7C)[C@@H][C@@H]%11OC%14)))OC=O)cccccc6))))))))))))))))))C InChI=1S/C37H42O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-28,31-33H,14-16,18H2,1-6H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1 ASXOZSKFUKLCDP-SDSCJSQRSA-N CC1CC2CC(C3CCCC3)CC2C2C(C1)C1CCCC3CCC(C2CC(C)C2CCCCC2)C31 OC1CC2C3CCCC4COC(C(OC(O)C5CCCCC5)C2C2CC(C5CCOC5)CC2O1)C43 O=C1CC2C3CCCC4COC(C(OC(=O)c5ccccc5)C2C2=CC(c5ccoc5)CC2O1)C43 CC(=O)OC;COC;cC(=O)OC;CC(=C(C)C)C;coc IMPPAT3_PHYID012470 CID_5464491 [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate sendanin CID_5464491 ZINC000255221738 CC(=O)O[C@@H]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)C[C@@H]2O)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O CC=O)O[C@@H]OC[C@@][C@H][C@]6C)[C@H]OC=O)C)))C[C@@H]6O)))))C[C@H][C@@][C@@H]6C=O)[C@H]OC=O)C)))[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O InChI=1S/C32H40O12/c1-14(33)41-22-11-21(37)31-13-40-27(43-16(3)35)28(22,4)19(31)10-20(36)30(6)25(31)24(38)26(42-15(2)34)29(5)18(17-7-8-39-12-17)9-23-32(29,30)44-23/h7-8,12,18-23,25-27,36-37H,9-11,13H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27-,28+,29+,30+,31+,32+/m0/s1 JSPJNBZMTOABAW-AQFIFPCESA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CO[C@@H](OC(C)=O)C;CC(=O)OC;CO;CC(=O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID012471 CID_101967116 Sendanal sendenal CID_101967116 O=C[C@]1(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2C[C@@H]([C@@]2(C1=CC[C@H]2c1ccoc1)C)OC(=O)C)C)C)O O=C[C@]C)[C@H]OC=O)C)))C[C@@H][C@][C@H]6[C@@H]O)[C@@H]O)[C@@][C@@H]6C[C@@H][C@@]C6=CC[C@H]5cccoc5)))))))))C))OC=O)C))))))C)))))C))O InChI=1S/C30H40O9/c1-15(32)38-22-12-21(34)30(6)20-11-23(39-16(2)33)28(4)18(17-9-10-37-13-17)7-8-19(28)29(20,5)26(36)24(35)25(30)27(22,3)14-31/h8-10,13-14,18,20-26,34-36H,7,11-12H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30-/m0/s1 LVCRDBDRGJGTDB-RQZSYWDKSA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C(c2ccoc2)C1 CC=O;CC(=O)OC;CO;CC=C(C)C;coc IMPPAT3_PHYID012472 CID_13770 Cyproheptadine hydrochloride kuline CID_13770 CHEMBL1716 CHEBI:59695 0S9323MCT0 SCHEMBL41842 MolPort-003-940-781 CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.Cl CNCCC=Ccccccc6C=Ccc%11cccc6)))))))))))))))CC6.Cl InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H ZPMVNZLARAEGHB-UHFFFAOYSA-N C1CCC(C2C3CCCCC3CCC3CCCCC32)CC1 C1CCC2C(C1)CCC1CCCCC1C2C1CCNCC1 C1=Cc2ccccc2C(=C2CCNCC2)c2ccccc21 CN(C)C;cC(=C(C)C)c;cC=Cc;Cl IMPPAT3_PHYID012473 CID_15906464 Sendanolactone sendanolactone CID_15906464 ZINC000096023800 MolPort-035-706-363 CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC=O)[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1 TZPDGDWBWUZEAM-LPYLZKPHSA-N CC1CCC2C(C1)C(C)CC1C2CCC2C3CC(C)CC3CC21 OC1CCC2C(C1)C(O)CC1C2CCC2C3CC(O)OC3CC21 O=C1CCC2C(C1)C(=O)C=C1C2CCC2C1CC1OC(=O)CC12 CC=C(C)C;COC(=O)C;CC(=O)C=C(C)C;CC(=O)C IMPPAT3_PHYID012474 CID_91747184 Aristol-9-en-3-ol aristol-9-en-3-ol CID_91747184 OC1CCC2=CC[C@@H]3[C@H]([C@]2([C@@H]1C)C)C3(C)C OCCCC=CC[C@@H][C@H][C@]6[C@@H]%10C))C))C3C)C InChI=1S/C15H24O/c1-9-12(16)8-6-10-5-7-11-13(14(11,2)3)15(9,10)4/h5,9,11-13,16H,6-8H2,1-4H3/t9-,11-,12?,13+,15+/m1/s1 FILZQHSQXIHNEM-WCRMDNNCSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCCCC2C2CC2C1 CO;CC=C(C)C IMPPAT3_PHYID012475 CID_183572 Meliacarpin meliacarpin CID_183572 COC(=O)[C@H]1OCC23[C@@H]1[C@@](C)([C@@H]([C@H]1[C@H]3[C@]([C@@H](C[C@@H]2O)O)(C)CO1)O)[C@@]12O[C@@]2(C)[C@@H]2CC1O[C@H]1[C@]2(O)C=CO1 COC=O)[C@H]OCC[C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10O)))O))C)CO5)))))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5 InChI=1S/C27H36O11/c1-22-9-35-15-17(22)25(13(29)8-12(22)28)10-36-16(20(31)33-4)18(25)23(2,19(15)30)27-14-7-11(24(27,3)38-27)26(32)5-6-34-21(26)37-14/h5-6,11-19,21,28-30,32H,7-10H2,1-4H3/t11-,12+,13-,14?,15+,16-,17-,18-,19+,21-,22+,23-,24-,25?,26-,27-/m0/s1 XZLYOYWLXWDJGK-DHNZWWINSA-N C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 CO[C@H]1CC=CO1;COC(C)=O;CO;COC;C[C@@]1(C)O[C@@]1(C)C IMPPAT3_PHYID012476 CID_10843097 1,3-Dicinnamoyl-11-hydroxymeliacarpin 1,3-dicinnamoyl-11-hydroxymeliacarpin CID_10843097 COC(=O)[C@@]1(O)OC[C@]23[C@@H]1[C@@](C)([C@@H]([C@H]1[C@H]3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)(C)CO1)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1 COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)/C=C/cccccc6)))))))))))C)CO5)))))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 InChI=1S/C45H48O14/c1-39-23-54-33-34(39)42(29(57-32(47)18-16-26-13-9-6-10-14-26)22-28(39)56-31(46)17-15-25-11-7-5-8-12-25)24-55-44(51,37(49)52-4)36(42)40(2,35(33)48)45-30-21-27(41(45,3)59-45)43(50)19-20-53-38(43)58-30/h5-20,27-30,33-36,38,48,50-51H,21-24H2,1-4H3/b17-15+,18-16+/t27-,28-,29+,30+,33-,34+,35-,36+,38+,39-,40-,41+,42+,43+,44+,45+/m1/s1 PNGKXFPGBYNSCI-REPYYYGJSA-N CC(CCC1CCCCC1)CC1CC(CC(C)CCC2CCCCC2)C23CCCC2C(C24CC2C2CC4CC4CCCC42)CC2CCC1C23 OC(CCC1CCCCC1)OC1CC(OC(O)CCC2CCCCC2)C23COCC2C(C24OC2C2CC4OC4OCCC42)CC2OCC1C23 O=C(C=Cc1ccccc1)OC1CC(OC(=O)C=Cc2ccccc2)C23COCC2C(C24OC2C2CC4OC4OC=CC42)CC2OCC1C23 COC(=O)[C@](O)(C)OC;c/C=C/C(=O)OC;COC;CO;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID012477 CID_10818659 1-Cinnamoyl-3-acetyl-11-hydroxymeliacarpin 1-cinnamoyl-3-acetyl-11-hydroxymeliacarpin CID_10818659 COC(=O)[C@@]1(O)OC[C@]23[C@@H]1[C@@](C)([C@H](O)[C@H]1[C@H]3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)C)(C)CO1)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1 COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@H]O)[C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)C))))C)CO5))))))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 InChI=1S/C38H44O14/c1-19(39)49-22-16-23(50-25(40)12-11-20-9-7-6-8-10-20)35-18-48-37(44,30(42)45-5)29(35)33(3,28(41)26-27(35)32(22,2)17-47-26)38-24-15-21(34(38,4)52-38)36(43)13-14-46-31(36)51-24/h6-14,21-24,26-29,31,41,43-44H,15-18H2,1-5H3/b12-11+/t21-,22-,23+,24+,26-,27+,28-,29+,31+,32-,33-,34+,35+,36+,37+,38+/m1/s1 KNVLLSFFGRMTCL-WBTUQHCOSA-N CC(CCC1CCCCC1)CC1CCC2CCC3CC(C45CC4C4CC5CC5CCCC54)C4CCCC14C23 OC(CCC1CCCCC1)OC1CCC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC14C23 O=C(C=Cc1ccccc1)OC1CCC2COC3CC(C45OC4C4CC5OC5OC=CC54)C4COCC14C23 COC(=O)[C@](O)(C)OC;CO;c/C=C/C(=O)OC;CC(=O)OC;COC;C[C@@]1(C)O[C@]1(C)C;CO[C@H]1CC=CO1 IMPPAT3_PHYID012478 CID_21599740 (3S,12S)-3,12-Dihydroxyhexadecanoic acid methyl ester methyl 3,12-dihydroxyhexadecanoate CID_21599740 ZINC000013327122 CCCC[C@@H](CCCCCCCC[C@@H](CC(=O)OC)O)O CCCC[C@@H]CCCCCCCC[C@@H]CC=O)OC))))O))))))))))O InChI=1S/C17H34O4/c1-3-4-11-15(18)12-9-7-5-6-8-10-13-16(19)14-17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16-/m0/s1 QCKVORHYNSSDNT-HOTGVXAUSA-N COC(C)=O;CO IMPPAT3_PHYID012479 CID_70693906 Toosendanic acid A toosendanic acid a CID_70693906 CHEMBL2021468 CC(=CCCC([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C CC=CCCC[C@@H][C@@H]O)C[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C=O)O))))))C InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20-,22-,23-,24-,25+,28+,29-,30+/m0/s1 IOPZFWUTZDYRHQ-AVPNMRHASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID012480 CID_52952322 Ohchinin Acetate ohchinin acetate CID_52952322 CHEMBL1774399 CHEBI:67308 ZINC000072133963 MolPort-039-052-616 COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))OC=O)C InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1 JYFHWXOCTSBEPC-CUNMOGCISA-N CC(CCC1CCCCC1)CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23 OC(CCC1CCCCC1)OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23 O=C(C=Cc1ccccc1)OC1CCC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23 COC(C)=O;COC;coc;c/C=C/C(=O)OC;CC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID012481 CID_9851101 Toosendanin toosendanin CID_9851101 CHEMBL503044 ZINC000008214370 MolPort-020-005-786 CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@H]([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O CC=O)O[C@H]C=O)[C@@H][C@]CO[C@H][C@][C@@H]6C[C@H][C@]%10[C@][C@]%14C)[C@@H]C[C@H]5O6)))cccoc5))))))))C))O))))[C@@H]C[C@@H]8O)))OC=O)C))))C))O InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1 NAHTXVIXCMUDLF-RFNFAWMESA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CC(=O)OC;CO;CC(=O)C;CO[C@@H](O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID012482 CID_177700286 12-Acetyltrichilin b 12-acetyltrichilin b|12-acetyl trichilin b CID_177700286 CCC(C(=O)O[C@@H]1OC[C@@]23[C@H](C1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C CCCC=O)O[C@@H]OC[C@@][C@H]C6C)[C@H]OC=O)C)))[C@@H][C@@H]6O))OC=O)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]OC=O)C)))[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-23(41)35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-24-37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16?,21-,22-,23+,24+,26+,27-,28-,29-,30+,32-,33?,34+,35+,36-,37+/m0/s1 AVSOCPWJWLVCAL-HNIRAYDKSA-N CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 CO[C@@H](OC(C)=O)C;CC(=O)OC;CO;CC(=O)C;C[C@H]1O[C@@]1(C)C;coc IMPPAT3_PHYID012483 CID_196980 Evolitrine evolitrine|Evolitrine CID_196980 CHEMBL401536 MolPort-047-408-826 COc1ccc2c(c1)nc1c(c2OC)cco1 COcccccc6)nccc6OC)))cco5 InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3 TWGHMXOYRUTQOL-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cnc;cOC;coc IMPPAT3_PHYID012484 CID_11128652 1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone isoevodionol|Isoevodionol CID_11128652 SCHEMBL16244979 COc1cc2OC(C)(C)C=Cc2c(c1C(=O)C)O COcccOCC)C)C=Cc6cc%10C=O)C)))O InChI=1S/C14H16O4/c1-8(15)12-11(17-4)7-10-9(13(12)16)5-6-14(2,3)18-10/h5-7,16H,1-4H3 SCSOQELWZNIRDT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cOC;cC=CC;cC(C)=O;cO IMPPAT3_PHYID012485 CID_177139 7-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxyfuro[2,3-b]quinoline Evellerine CID_177139 COc1c2ccc(cc2nc2c1cco2)OCC(C(O)(C)C)O COccccccc6ncc%10cco5))))))))OCCCO)C)C))O InChI=1S/C17H19NO5/c1-17(2,20)14(19)9-23-10-4-5-11-13(8-10)18-16-12(6-7-22-16)15(11)21-3/h4-8,14,19-20H,9H2,1-3H3 HBAURZDCJUZLMR-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 cOC;cnc;coc;CO IMPPAT3_PHYID012486 CID_159650 Pteleine pteleine CID_159650 CHEMBL486165 COc1c2cc(OC)ccc2nc2c1cco2 COccccOC))ccc6ncc%10cco5 InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3 ALLQMEDAYDKMIO-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 coc;cOC;cnc IMPPAT3_PHYID012487 CID_386320 Meliternatin meliternatin CID_386320 CHEMBL465663 ZINC000001647149 SCHEMBL9063713 COc1c2OCOc2cc2c1c(=O)c(c(o2)c1ccc2c(c1)OCO2)OC COccOCOc5ccc9c=O)cco6)cccccc6)OCO5)))))))))OC InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3 FMZYQDFWORSVBZ-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CC3CCCC3CC12 OC1CC(C2CCC3OCOC3C2)OC2CC3OCOC3CC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;coc IMPPAT3_PHYID012488 CID_54676038 Dicumarol dicumarol|dicoumarol CID_54676038 CHEMBL1466 CHEBI:4513 ZINC000003869855 7QID3E7BG7 SCHEMBL33891 MolPort-000-422-589 O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O O=cocccccc6cc%10Ccc=O)occc6O))cccc6)))))))))))O InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 DOBMPNYZJYQDGZ-UHFFFAOYSA-N CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O c=O;coc;cO IMPPAT3_PHYID012489 CID_101997831 Acetylsoyasaponin I acetylsoyasaponin-i CID_101997831 ZINC000255248494 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6OC=O)C))))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C50H80O19/c1-22-31(54)33(56)37(60)42(63-22)68-39-34(57)32(55)26(20-51)65-43(39)69-40-36(59)35(58)38(41(61)62)67-44(40)66-29-13-14-47(6)27(48(29,7)21-52)12-15-50(9)28(47)11-10-24-25-18-45(3,4)19-30(64-23(2)53)46(25,5)16-17-49(24,50)8/h10,22,25-40,42-44,51-52,54-60H,11-21H2,1-9H3,(H,61,62)/t22-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35-,36-,37+,38-,39+,40+,42-,43-,44+,46+,47-,48+,49+,50+/m0/s1 NSSYEACXOHRXGX-KYEUEQJESA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID012490 CID_6430307 (Z)-1,5-octadien-3-ol (z)-1,5-octadien-3-ol CID_6430307 K3WU44ANQ8 SCHEMBL1116443 CC/C=C\CC(C=C)O CC/C=C\CCC=C))O InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5- APFBWMGEGSELQP-WAYWQWQTSA-N C/C=C\C;C=CC;CO IMPPAT3_PHYID012491 CID_80309 Alizarin 1-methyl ether 2-hydroxy-1-methoxy-anthraquinone|alizarin 1-methyl ether|alizarin-1-methyl ether CID_80309 CHEMBL446748 ZINC000005732306 SCHEMBL1426442 MolPort-005-944-751 COc1c(O)ccc2c1C(=O)c1c(C2=O)cccc1 COccO)cccc6C=O)ccC6=O))cccc6 InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3 VRGZEPNGEFBVIZ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID012492 CID_14059503 Yunganogenin K melilotigenin CID_14059503 OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1=O)(C)C(=O)O)C)C)C OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]CC6=O)))C)C=O)O)))))C)))))))))C)))))C InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21+,22-,25-,26+,27-,28+,29+,30+/m0/s1 MVTZJCYINFKILV-RDCHFJTBSA-N CC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 OC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 O=C1CCCC2C3=CCC4C5CCCCC5CCC4C3CCC12 CO;CC=C(C)C;CC(=O)C;CC(=O)O IMPPAT3_PHYID012493 CID_96191 Rubiadin 1-methyl ether rubiadin 1-methyl ether|rubiadin-1-methyl ether|Rubiadin 1-methyl ether|Rubiadin-1-methyl ether|rubiadin-1-methylether|rubiadin, 1-methyl ether CID_96191 CHEMBL3921530 ZINC000004104846 MK2IXH6AUE SCHEMBL16227041 MolPort-020-005-991 COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C)O COccC=O)cccccc6C=O)c%10ccc%14C))O InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 NTBUBTCXACOEEC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID012494 CID_92770 Nepetalactone nepetalactone|epinepetalactone|(2) nepetalactone|(4) nepetalactone|(5) nepetalactone|nepetalactone n1|nepetalactone n2 CID_92770 SCHEMBL4996253 CC1CCC2C1C(=O)OC=C2C CCCCCC5C=O)OC=C6C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3 ZDKZHVNKFOXMND-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OC=CC2CCCC12 CC1=COC(=O)CC1 IMPPAT3_PHYID012495 CID_6429217 (Z)2,(E)4,(E)6-Allofarnesene (2e,4e,63)-allofarnesene|2z,4e,6e-allofarnesene CID_6429217 ZINC000113151302 C/C=C(\C=C\C=C(\CCC=C(C)C)/C)/C C/C=C\C=C\C=C\CCC=CC)C)))))/C)))))/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6-,15-12+ JEKGHHPMLRLCIW-PTXCUWFCSA-N C/C=C(C)\C=C\C=C(\C)C;CC=C(C)C IMPPAT3_PHYID012496 CID_62913 2,5-Diethyltetrahydrofuran 2,5-diethyltetrahydrofuran CID_62913 4L4S1F79CT SCHEMBL872855 CCC1CCC(O1)CC CCCCCCO5)CC InChI=1S/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3 YKWLEIXVUHRKEF-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC IMPPAT3_PHYID012497 CID_556401 6,10-Dimethyl-3-(1-methylethylidene)-1-cyclodecene 6,10-dimethyl-3-(1-methyl-ethylidene)-1-cyclodecene CID_556401 CC1CCCC(C)C=CC(=C(C)C)CC1 CCCCCCC)C=CC=CC)C))CC%10 InChI=1S/C15H26/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h8,10,13-14H,5-7,9,11H2,1-4H3 VZIPPMUKQPXUCG-UHFFFAOYSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1C=CCCCCCCC1 CC=CC(=C(C)C)C IMPPAT3_PHYID012498 CID_567149 4,8,12,16-Tetramethylheptadecan-4-olide 4,8,12,16-tetramethylheptadecan-4-olide|4,8,12,16-tetramethyl-heptadecan-4-olide CID_567149 SCHEMBL22773017 CC(CCCC1(C)CCC(=O)O1)CCCC(CCCC(C)C)C CCCCCCC)CCC=O)O5))))))))CCCCCCCCC)C)))))C InChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3 LGWNRNDWDZHUNP-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID012499 CID_84849 3-Octyne 3-octyne CID_84849 ZINC000002167276 SCHEMBL54934 CCCCC#CCC CCCCC#CCC InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3 UDEISTCPVNLKRJ-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID012500 CID_546286 2,2,8,8-Tetramethyl-5-nonanone 2,2,8,8-tetramethyl-5-nonaanone CID_546286 SCHEMBL8898363 O=C(CCC(C)(C)C)CCC(C)(C)C O=CCCCC)C)C))))CCCC)C)C InChI=1S/C13H26O/c1-12(2,3)9-7-11(14)8-10-13(4,5)6/h7-10H2,1-6H3 IGJHCSFIFSZTTB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID012501 CID_129636358 Methylcitronellal methyl-citronellal CID_129636358 O=CCC(CC/C=C(\CC)/C)C O=CCCCC/C=C\CC))/C)))))C InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3/b10-6- JFFUZMNCDKUJSH-POHAHGRESA-N CC=O;C/C=C(\C)C IMPPAT3_PHYID012502 CID_91749627 Cedr-8(15)-en-10-ol cedr-8(15)-en-10-ol CID_91749627 CC1CC2C3(C1)CC(C2(C)C)C(=C)CC3O CCCCCC5)CCC5C)C))C=C)CC6O InChI=1S/C15H24O/c1-9-5-12-14(3,4)11-8-15(12,7-9)13(16)6-10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3 AMKBQMGYEXAYAA-UHFFFAOYSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 C=C(C)C;CO IMPPAT3_PHYID012503 CID_6440397 Caftaric acid caftaric acid CID_6440397 CHEMBL558557 CHEBI:174975 ZINC000002389524 WCV7W3174L SCHEMBL16426394 MolPort-016-638-371 O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@H][C@H]C=O)O))O))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 SWGKAHCIOQPKFW-JTNORFRNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;CC(=O)O;CO;cO IMPPAT3_PHYID012504 CID_71338299 4-Nonenoic acid, nonacosyl ester nonacosyl non-4-enoate CID_71338299 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC=CCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCC=CCCCC InChI=1S/C38H74O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-40-38(39)36-34-32-10-8-6-4-2/h10,32H,3-9,11-31,33-37H2,1-2H3 WRBFDQBCGUWURS-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID012505 CID_14213362 27-Methyl-1,3-octacosanediol 27-methyloctacosane-1,3-diol CID_14213362 OCCC(CCCCCCCCCCCCCCCCCCCCCCCC(C)C)O OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C)))))))))))))))))))))))))O InChI=1S/C29H60O2/c1-28(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29(31)26-27-30/h28-31H,3-27H2,1-2H3 LNVQHWPPLCJFEL-UHFFFAOYSA-N CO IMPPAT3_PHYID012506 CID_45270592 Franganine franganine|Franganine CID_45270592 CHEMBL550031 ZINC000096902248 CC(C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)CC(C)C)[C@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))CCC)C))))))[C@H]Occcc/C=C\NC%14=O)))))cc6)))))))CC)C))))))))C InChI=1S/C28H44N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-14,17-19,22-25H,15-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/b14-13-/t22-,23-,24-,25+/m0/s1 NZSLQDJARYZBJR-GANKZJCUSA-N CC1CCCC2CCC(CCCC(C)CC1)CC2 OC1CCOC2CCC(CCNC(O)CN1)CC2 O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 CNC(=O)C;CNC(C)=O;CN(C)C;cOC;c/C=C\NC(=O)C IMPPAT3_PHYID012507 CID_11731186 Frangufoline frangufoline|Frangufoline CID_11731186 CHEMBL465983 ZINC000044404763 CC(C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2ccccc2)[C@@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[C@@H]Occcc/C=C\NC%14=O)))))cc6)))))))CC)C))))))))C InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1 TVUQUDJOLFMOKT-SPZUWTHGSA-N CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCCCC2)C(C)CC1 OC1CNC(O)C(NC(O)CCC2CCCCC2)COC2CCC(CCN1)CC2 O=C1CNC(=O)C(NC(=O)CCc2ccccc2)COc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;CNC(C)=O;CN(C)C;cOC IMPPAT3_PHYID012508 CID_5281578 Adouetine Y adouetine y CID_5281578 CHEBI:2493 ZINC000004098480 CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2ccccc2)[C@H](Oc2ccc(/C=C\NC1=O)cc2)c1ccccc1)C CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[C@H]Occcc/C=C\NC%14=O)))))cc6)))))))cccccc6)))))))))))C InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1 GVFKEVFAPIUOAI-ONQAJXPKSA-N CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(CC(C)CCC2CCCCC2)C(C)CC1 OC1CNC(O)C(NC(O)CCC2CCCCC2)C(C2CCCCC2)OC2CCC(CCN1)CC2 O=C1CNC(=O)C(NC(=O)CCc2ccccc2)C(c2ccccc2)Oc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;CNC(C)=O;CN(C)C;cOC IMPPAT3_PHYID012509 CID_11007914 Umbelactone umbelactone|Umbelactone|umbelactone(4-hydroxymethyl-3-methylbut-2-en-4,7-olide) CID_11007914 CC1=CC(=O)O[C@H]1CO CC=CC=O)O[C@H]5CO InChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m0/s1 OUPXLQOHVPEXME-YFKPBYRVSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=CC(=O)OC1;CO IMPPAT3_PHYID012510 CID_94349 Isomintlactone isomintlactone|(+)-isomintlactone|mintlactone CID_94349 SCHEMBL352964 CC1CCC2=C(C(=O)OC2C1)C CCCCC=CC=O)OC5C9))))C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3 VUVQBYIJRDUVHT-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCCCC2O1 CC1=C(C)C(=O)OC1 IMPPAT3_PHYID012511 CID_70247 1-Methoxyoctane methyl octyl ether CID_70247 ZINC000001845535 SCHEMBL92148 CCCCCCCCOC CCCCCCCCOC InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3 RIAWWRJHTAZJSU-UHFFFAOYSA-N COC IMPPAT3_PHYID012512 CID_12216 3-Nonanol 3-nonanol CID_12216 CHEMBL487999 CHEBI:165508 047779Z489 SCHEMBL295320 MolPort-001-759-250 CCCCCCC(CC)O CCCCCCCCC))O InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3 GYSCXPVAKHVAAY-UHFFFAOYSA-N CO IMPPAT3_PHYID012513 CID_520232 Trimethylsilyl-meso-inositol 1,2,3,4,5,6-hexakis-o-(trimethylsilyl) myo-inositol CID_520232 C[Si](OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C(C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)(C)C C[Si]OCCO[Si]C)C)C)))CO[Si]C)C)C)))CCC6O[Si]C)C)C))))O[Si]C)C)C))))O[Si]C)C)C))))))))C)C InChI=1S/C24H60O6Si6/c1-31(2,3)25-19-20(26-32(4,5)6)22(28-34(10,11)12)24(30-36(16,17)18)23(29-35(13,14)15)21(19)27-33(7,8)9/h19-24H,1-18H3 FRTKXRNTVMCAKI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO[Si](C)(C)C IMPPAT3_PHYID012514 CID_585936 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine 2-(2-hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine CID_585936 SCHEMBL9465947 Cc1nc(C)c(nc1CC(c1ccccc1)O)C CcncC)cnc6CCcccccc6))))))O)))))C InChI=1S/C15H18N2O/c1-10-11(2)17-14(12(3)16-10)9-15(18)13-7-5-4-6-8-13/h4-8,15,18H,9H2,1-3H3 LOVSABZZXLEOGD-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CNCCN2)CC1 c1ccc(CCc2cnccn2)cc1 CO;cnc IMPPAT3_PHYID012515 CID_6432045 p-Menthan-3-one, 4,8-epoxy-, cis- cis-pulegone oxide CID_6432045 ZINC000001571664 C[C@@H]1CC[C@@]2(C(=O)C1)OC2(C)C C[C@@H]CC[C@@]C=O)C6))OC3C)C InChI=1S/C10H16O2/c1-7-4-5-10(8(11)6-7)9(2,3)12-10/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 OFUGTKAUAMKFPM-XCBNKYQSSA-N CC1CCCCC12CC2 OC1CCCCC12CO2 O=C1CCCCC12CO2 CC(=O)[C@]1(C)OC1(C)C IMPPAT3_PHYID012516 CAS_25782-25-6 5,6,4'-Trihydroxy-7,3'-dimethoxyflavone 5,6,4'-trihydroxy-7,3'-dimethoxyflavone COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)OC COcccccc6O))))ccc=O)cco6)cccc6O))O))OC InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3 LRUIASUJJNMESX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID012517 CID_26989 4-Methyl-3-heptanol 4-methyl-3-heptanol CID_26989 CHEMBL3184526 L4RU749510 SCHEMBL276456 MolPort-003-958-753 CCCC(C(CC)O)C CCCCCCC))O))C InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3 BKQICAFAUMRYLZ-UHFFFAOYSA-N CO IMPPAT3_PHYID012518 CID_574674 p-Menthan-4-ol p-menthan-4-ol CID_574674 CHEBI:166667 ZINC000014588589 SCHEMBL8084874 CC1CCC(CC1)(O)C(C)C CCCCCCC6))O)CC)C InChI=1S/C10H20O/c1-8(2)10(11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3 LWKGCZOYSGKTLB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID012519 CID_14265 2-Methylcyclopentanone methylcyclopentanone|2-methyl-cyclopentanone CID_14265 SCHEMBL106582 MolPort-001-793-641 O=C1CCCC1C O=CCCCC5C InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 ZIXLDMFVRPABBX-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C IMPPAT3_PHYID012520 CID_519954 [4-(Prop-1-en-2-yl)cyclohexyl]methanol cis-isopulegone CID_519954 SCHEMBL3129182 OCC1CCC(CC1)C(=C)C OCCCCCCC6))C=C)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 GMYHXOPIKMGWOM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID012521 CID_136346 Durohydroquinone durohydroquinone CID_136346 CHEMBL160233 ZINC000001594238 R713G18TVF SCHEMBL69786 MolPort-001-785-702 Cc1c(O)c(C)c(c(c1C)O)C CccO)cC)ccc6C))O))C InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3 SUNVJLYYDZCIIK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID012522 CID_5281793 Salvianolic acid A salvianolic acid|salvianolic acid a|Salvianolic acid A CID_5281793 CHEMBL457077 CHEBI:9017 ZINC000004098737 51622542XO SCHEMBL19235589 MolPort-006-395-922 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6/C=C/cccccc6)O))O))))))))O))O InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1 YMGFTDKNIWPMGF-UCPJVGPRSA-N CC(CCCC1CCCCC1)CCC1CCCCC1CCC1CCCCC1 OC(CCC1CCCCC1CCC1CCCCC1)OCCC1CCCCC1 O=C(C=Cc1ccccc1C=Cc1ccccc1)OCCc1ccccc1 c/C=C/C(=O)OC;cO;CC(=O)O;c/C=C/c IMPPAT3_PHYID012523 CID_22213460 Cholene cholene CID_22213460 C=CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C C=CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C24H40/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h5,17-22H,1,6-16H2,2-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1 UKVFUEBRZQZUSZ-BRPMRXRMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=CC IMPPAT3_PHYID012524 CID_13254473 Eriodictyol-7-O-glucoside eriodictyol-7-o-glucoside|eriodictyol 7-o-glucoside CID_13254473 CHEMBL509624 CHEBI:139458 ZINC000031155036 SCHEMBL292299 MolPort-001-740-233 OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 RAFHNDRXYHOLSH-SFTVRKLSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID012525 CID_14032966 luteolin-7-O-rutinoside luteolin-7-o-rutinoside|Luteolin-7-O-rutinoside|luteolin 7-o-rutinoside CID_14032966 OC[C@@H]1O[C@H](OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O OC[C@@H]O[C@H]OC[C@H]OCOcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@H]C[C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18+,20+,21+,22?,23-,24-,25+,26-,27?/m0/s1 LDTDRTSKWGQBAA-XPKAMZHISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;CO[C@H](C)OC;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID012526 CID_131752174 Menthoside menthoside CID_131752174 O=C(Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)/C=C/c1ccc(c(c1)O)O O=COcccccc6))ccc=O)cco6)cccc6O)))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))/C=C/cccccc6)O))O InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+ VFFCBWDFYBEZAX-YCRREMRBSA-N CC(CCC1CCCCC1)CC1CCC(C2CC(C)C3CCC(CC4CCCC(CCC5CCCCC5)C4)CC3C2)CC1 OC(CCC1CCCCC1)OC1CCC(C2CC(O)C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3O2)CC1 O=C(C=Cc1ccccc1)Oc1ccc(-c2cc(=O)c3ccc(OC4CCCC(COC5CCCCO5)O4)cc3o2)cc1 c/C=C/C(=O)Oc;c=O;coc;cO;cOC(C)OC;COC(C)OC;CO IMPPAT3_PHYID012527 CID_11520 3-Heptanol 3-heptanol CID_11520 CHEMBL452729 12YBT48HMK SCHEMBL26280 MolPort-001-793-645 CCCCC(CC)O CCCCCCC))O InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 RZKSECIXORKHQS-UHFFFAOYSA-N CO IMPPAT3_PHYID012528 CID_632255 Pebrellin 3,4,7,8-tetra-me ether-3,4,5,6,7,8-hexahydroxyflavone CID_632255 CHEBI:169268 ZINC000014437306 SCHEMBL17963714 COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))O))OC InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 AREVFHPDZQHBHI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID012529 CID_5370536 Piperic acid 5-(3,4-methylenedioxyphenyl)2,4-pentadienoic acid CID_5370536 CHEMBL332122 CHEBI:37316 ZINC000001870371 GFG3FLA9UR SCHEMBL447578 MolPort-001-823-244 OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 OC=O)/C=C/C=C/cccccc6)OCO5 InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+ RHBGITBPARBDPH-ZPUQHVIOSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C=C/C(=O)O;c1cOCO1 IMPPAT3_PHYID012530 CID_155493 Sideritoflavone sideritiflavone CID_155493 CHEMBL312790 CHEBI:175612 ZINC000002561270 MolPort-044-727-171 COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O COccOC))cOC))ccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 UWNUJPINKMRKKR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID012531 CID_12443122 Sudachitin sudachitin CID_12443122 CHEMBL479233 CHEBI:175611 ZINC000014821367 SCHEMBL6361479 COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O COcccccc6O))))ccc=O)cco6)cOC))ccc6O))OC)))O InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 XRHHDQSPFPQKMS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID012532 CID_73207 Xanthomicrol 4'5-dihydroxy-6,7,8-trimethoxyflavone|xanthomicrol CID_73207 CHEMBL476121 CHEBI:35047 3IN82Y8CAA SCHEMBL6257160 MolPort-001-742-112 COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O COccOC))cOC))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 SAMBWAJRKKEEOR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID012533 CID_91750425 Methyl isopulegone methyl isopulegone CID_91750425 CC(=C)[C@@H]1CC[C@H](C(C1=O)C)C CC=C)[C@@H]CC[C@H]CC6=O))C))C InChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h8-10H,1,5-6H2,2-4H3/t8-,9?,10+/m1/s1 ONHUVRQTSDXDRU-FIBVVXLUSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;C=C(C)C IMPPAT3_PHYID012534 CID_21030 Benzene, 1-ethyl-3-(1-methylethyl)- m-ethyl cumene CID_21030 ZINC000002037515 SCHEMBL598569 CCc1cccc(c1)C(C)C CCcccccc6)CC)C InChI=1S/C11H16/c1-4-10-6-5-7-11(8-10)9(2)3/h5-9H,4H2,1-3H3 GSLSBTNLESMZTN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID012535 CID_70135 4'-Hydroxy-3'-methylacetophenone 4-hydroxy-3-methylacetophenone CID_70135 CHEMBL375739 CHEBI:166495 ZINC000000164888 YHR7Q24SCD SCHEMBL172723 MolPort-000-146-188 CC(=O)c1ccc(c(c1)C)O CC=O)cccccc6)C))O InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 LXBHHIZIQVZGFN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID012536 CID_263851 1-Phenylbutane-1,4-diol 1-phenyl-1,4-butanediol CID_263851 SCHEMBL2316371 OCCCC(c1ccccc1)O OCCCCcccccc6))))))O InChI=1S/C10H14O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2 OKWLUBCSBVYYTC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID012537 CID_539044 p-Menthane-1,2,3-triol p-menthane-1,2,3-triol CID_539044 CC(C1CCC(C(C1O)O)(C)O)C CCCCCCCC6O))O))C)O)))))C InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3 NVGQNYUHEDOFOJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID012538 CID_85239073 1,2-Epoxymenthyl acetate 1,2-epoxy menthyl acetate CID_85239073 CC(=O)OC1C(CCC2(C1O2)C)C(C)C CC=O)OCCCCCC6O3))C))))CC)C InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3 SSOQZEPUQWJEIF-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 COC(C)=O;CC1OC1(C)C IMPPAT3_PHYID012539 CID_138834 3-Dodecyne 3-dodecyne CID_138834 ZINC000002564127 SCHEMBL9015963 CCCCCCCCC#CCC CCCCCCCCC#CCC InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-5,7,9-12H2,1-2H3 ZFAGQZXKTQFQLE-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID012540 CID_25021690 Furylpropyl ketone furyl propyl ketone+ CID_25021690 O=C(CCCc1ccco1)CCCc1ccco1 O=CCCCcccco5))))))))CCCcccco5 InChI=1S/C15H18O3/c16-13(5-1-7-14-9-3-11-17-14)6-2-8-15-10-4-12-18-15/h3-4,9-12H,1-2,5-8H2 ZBGMIPWQNKUQOU-UHFFFAOYSA-N CC(CCCC1CCCC1)CCCC1CCCC1 OC(CCCC1CCCO1)CCCC1CCCO1 O=C(CCCc1ccco1)CCCc1ccco1 CC(C)=O;coc IMPPAT3_PHYID012541 CID_14355861 Premnaspirodiene premnaspirodiene|Premnaspirodiene CID_14355861 CHEBI:46971 CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C CC=C)[C@@H]CC[C@]C5)[C@H]C)CCC=C6C InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 WEZDOYDDKIHCLM-RBSFLKMASA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(CCC1)CCCC2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID012542 CID_4715095 3-Methoxy-4-methylbenzaldehyde 3-methoxy-4-methylbenzaldehyde CID_4715095 ZINC000002598930 SCHEMBL23043 MolPort-000-861-674 COc1cc(C=O)ccc1C COcccC=O))ccc6C InChI=1S/C9H10O2/c1-7-3-4-8(6-10)5-9(7)11-2/h3-6H,1-2H3 TVDHPUFLDYYBPO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O IMPPAT3_PHYID012543 CID_5320181 Batatifolin 4’,5,6,7-tetrahydroxy-3’-methoxyflavone|batatifolin|nodifloretin|4’,5,6,7-tetrahydroxy-3'-methoxyflavone (nodifloretin)|4’,5,6,7-tetrahydroxy-3'-methoxyflavone (nodifloretin)|Nodifloretin CID_5320181 SCHEMBL6239788 COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O COcccccc6O))))ccc=O)cco6)cccc6O))O))O InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3 OZVBXGBZPZBKJO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID012544 CID_101297685 Dihydrofoliamenthin dihydrofoliamenthin CID_101297685 OC/C=C(/CCCC(C(=O)OC1OC(=O)C2=COC(C(C2C1)C=C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)\C OC/C=C/CCCCC=O)OCOC=O)C=COCCC6C%10))C=C)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))\C InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8+/t14?,15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1 MLZWMRAJMJNMHR-IRRADOKUSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 CO;C/C=C(/C)C;CC(=O)OC1CC2CC(O[C@@H](C)OC)OC=C2C(=O)O1;C=CC IMPPAT3_PHYID012545 CID_76967939 Foliamenthin foliamenthin CID_76967939 4232720J14 OC/C=C(/CC/C=C(/C(=O)OC1OC(=O)C2=COC([C@@H]([C@@H]2C1)C=C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)\C)\C OC/C=C/CC/C=C/C=O)OCOC=O)C=COC[C@@H][C@@H]6C%10))C=C)))O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))\C)))))\C InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8+,14-7+/t15-,16+,18+,19?,20+,21-,22+,25?,26-/m1/s1 BGEODRYTLBLROB-AXCNTMPCSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 CO;C/C=C(/C)C;C/C=C(\C)C(=O)OC1C[C@H]2CC(O[C@H](C)OC)OC=C2C(=O)O1;C=CC IMPPAT3_PHYID012546 CID_101289834 [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate menthiafolin CID_101289834 C=CC1C(OC=C2C1CC(OC(=O)/C(=C/CCC(C=C)(O)C)/C)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CCCOC=CC6CCOC=O)/C=C/CCCC=C))O)C)))))/C))))OC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H36O12/c1-5-14-15-10-18(36-22(31)13(3)8-7-9-26(4,33)6-2)37-23(32)16(15)12-34-24(14)38-25-21(30)20(29)19(28)17(11-27)35-25/h5-6,8,12,14-15,17-21,24-25,27-30,33H,1-2,7,9-11H2,3-4H3/b13-8+/t14?,15?,17-,18?,19-,20+,21-,24?,25+,26?/m1/s1 FPDCQAOWJZHIQX-PXEVUWNTSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1OCCC2CC(OC3CCCCO3)OCC21 O=C1OCCC2CC(OC3CCCCO3)OC=C12 C=CC;C/C=C(\C)C(=O)OC1CC2CC(O[C@@H](C)OC)OC=C2C(=O)O1;CO IMPPAT3_PHYID012547 CID_618370 Braylin 6-methoxyseselin|6-methoxyseselin|braylin CID_618370 CHEMBL529210 ZINC000013379108 MolPort-035-705-768 COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2 COcccccc=O)oc6cc%10OCC)C)C=C6 InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 UOFNVZWWIXXTMZ-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)C=CCO3 cOC;c=O;coc;cC=CC IMPPAT3_PHYID012548 CID_122130085 Methane;1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one Damascone,beta CID_122130085 C=CC(=O)C1=C(C)CCCC1(C)C.C C=CC=O)C=CC)CCCC6C)C.C InChI=1S/C12H18O.CH4/c1-5-10(13)11-9(2)7-6-8-12(11,3)4;/h5H,1,6-8H2,2-4H3;1H4 GDPDFAFLNMAMMG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC(=O)C(=C(C)C)C IMPPAT3_PHYID012549 CID_362908 Gentianidine gentianidine|Gentianidine CID_362908 CHEMBL2007415 ZINC000001618969 35G857GZ2P SCHEMBL4075386 Cc1ncc2c(c1)CCOC2=O Ccncccc6)CCOC6=O InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3 KFJQLAOTTSPBMT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCNCC21 O=C1OCCc2ccncc21 cC(=O)OC;cnc IMPPAT3_PHYID012550 CID_31241 2-Ethylhexanal 2-ethylhexanal CID_31241 CHEMBL1558074 CHEBI:87809 SEN8S34O6U SCHEMBL15760 MolPort-001-794-225 CCCCC(C=O)CC CCCCCC=O))CC InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 LGYNIFWIKSEESD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID012551 CID_56842347 Oleuropein aglycone oleuropein aglycone CID_56842347 CHEMBL4471855 CHEBI:139162 SCHEMBL12642033 COC(=O)C1=CO[C@H](/C(=C/C)/[C@@H]1CC(=O)OCCc1ccc(c(c1)O)O)O COC=O)C=CO[C@H]/C=C/C))/[C@@H]6CC=O)OCCcccccc6)O))O))))))))))))O InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 BIWKXNFEOZXNLX-BBHIFXBUSA-N CC(CCCC1CCCCC1)CC1CCCCC1C CC1COCCC1CC(O)OCCC1CCCCC1 C=C1COC=CC1CC(=O)OCCc1ccccc1 C/C=C1\CC(C(=O)OC)=CO[C@H]1O;COC(C)=O;cO IMPPAT3_PHYID012552 CID_3082731 Merremoside B merremoside b CID_3082731 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC(O1)C(O)C3O)C)OC(C)C2OC1OC(C)C(C(C1OC(=O)C(C)C)O)OC1OC(C)C(C(C1O)O)OC(=O)C(C)C)O CCCCCCCCCCCCCCCC=O)OCCCOCCOCO%21)CO)C6O)))))C))))OCC)C6OCOCC)CCC6OC=O)CC)C)))))O))OCOCC)CCC6O))O))OC=O)CC)C))))))))))))))))))O InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-36(55)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-28(9)40(41)68-48-42(65-44(57)24(4)5)35(54)39(27(8)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3 VTTAWLYKUVJDMQ-UHFFFAOYSA-N CC1CCCCCCCCCCCC2CCC(CC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(C1)C2 OC1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 O=C1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 COC(=O)C;COC(C)OC;CO;COC(C)=O IMPPAT3_PHYID012553 CID_195155 Merremoside D merremoside d CID_195155 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC(O1)C(O)C3O)C)OC(C)C2OC1OC(C)C(C(C1O)OC(=O)C(C)C)OC1OC(C)C(C(C1O)O)OC(=O)C(C)C)O CCCCCCCCCCCCCCCC=O)OCCCOCCOCO%21)CO)C6O)))))C))))OCC)C6OCOCC)CCC6O))OC=O)CC)C)))))OCOCC)CCC6O))O))OC=O)CC)C))))))))))))))))))O InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-35(54)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-27(8)39(41)68-48-36(55)42(65-44(57)24(4)5)40(28(9)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3 VTFUTZVTYIBPGV-UHFFFAOYSA-N CC1CCCCCCCCCCCC2CCC(CC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(C1)C2 OC1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 O=C1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 COC(=O)C;COC(C)OC;CO;COC(C)=O IMPPAT3_PHYID012554 CID_10329109 [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate woodrosin i CID_10329109 CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@@H]4[C@H]([C@H](O[C@H]5[C@H](O1)O[C@H](CO)[C@H]([C@@H]5O)O)O[C@H](CO)[C@H]4O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)OC(=O)[C@H](CC)C)[C@H](O)[C@H]([C@@H]3OC(=O)[C@H](CC)C)OC(=O)[C@H](CC)C)O[C@@H]([C@H]([C@@H]2O)O)CO CCCCC[C@H]CCCCCCCCCC=O)O[C@H][C@H]OC[C@H]O[C@@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%27)O[C@H]CO))[C@H][C@@H]6O))O)))))))O[C@H]CO))[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))OC=O)[C@H]CC))C))))))))))))[C@H]O)[C@H][C@@H]6OC=O)[C@H]CC))C)))))OC=O)[C@H]CC))C)))))))))))O[C@@H][C@H][C@@H]6O))O))CO InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65+,66-/m0/s1 MQNTUHJXSGSICT-CARFNCIOSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 CC(=O)OC;CO[C@@H](C)OC;CO[C@H](C)OC;CO;COC(C)=O IMPPAT3_PHYID012555 CID_3081906 Woodrosin II woodrosin ii|Woodrosin II|woodrosin 2 CID_3081906 CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(C(OC5C(O1)OC(CO)C(C5O)O)OC(CO)C4O)OC1OC(C)C(C(C1OC(=O)C(CC)C)O)OC(=O)C(CC)C)C(O)C(C3OC(=O)C(CC)C)OC(=O)C(C)C)OC(C(C2O)O)CO CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCOCCO%27)OCCO))CC6O))O)))))))OCCO))C6O)))))OCOCC)CCC6OC=O)CCC))C)))))O))OC=O)CCC))C))))))))))))CO)CC6OC=O)CCC))C)))))OC=O)CC)C)))))))))))OCCC6O))O))CO InChI=1S/C65H110O30/c1-11-15-21-24-36-25-22-19-17-16-18-20-23-26-41(69)88-53-45(73)42(70)37(27-66)84-62(53)81-30-40-50(90-59(79)33(8)13-3)52(91-57(77)31(5)6)48(76)61(87-40)93-51-44(72)39(29-68)86-65(94-54-46(74)43(71)38(28-67)85-64(54)83-36)56(51)95-63-55(92-60(80)34(9)14-4)47(75)49(35(10)82-63)89-58(78)32(7)12-2/h31-40,42-56,61-68,70-76H,11-30H2,1-10H3 CYPSJGBZJZVRGM-UHFFFAOYSA-N CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1 OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 COC(=O)C;COC(C)OC;CO;COC(C)=O IMPPAT3_PHYID012556 CID_5319380 Mesuagin mesuagin|Mesuagin CID_5319380 CHEMBL198546 CHEBI:166644 ZINC000014589301 O=c1oc2c3C=CC(Oc3c(c(c2c(c1)c1ccccc1)O)C(=O)C(C)C)(C)C O=coccC=CCOc6ccc%10cc%14)cccccc6))))))))O))C=O)CC)C))))))C)C InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3 SVCPILBFQWTZFW-UHFFFAOYSA-N CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1 OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1 O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3 c=O;coc;cC=CC;cOC;cO;cC(C)=O IMPPAT3_PHYID012557 CID_5277586 Mesuol mesuol|Mesuol|mesuol(5,7-dihydroxy-8-isopentenyl-6-isobutyryl-4-phenylcoumarin) CID_5277586 CHEMBL197069 CC(=CCc1c(O)c(C(=O)C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C CC=CCccO)cC=O)CC)C)))ccc6oc=O)cc6cccccc6))))))))))))O)))))))C InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3 IWUNXYBEJCJQHB-UHFFFAOYSA-N CC1CC2CCCCC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CCCCC2O1 O=c1cc(-c2ccccc2)c2ccccc2o1 CC=C(C)C;cO;cC(C)=O;coc;c=O IMPPAT3_PHYID012558 CID_101324837 Mesuaferrone A mesuaferrone a|Mesuaferrone A CID_101324837 ZINC000086036486 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))ccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-10,23-24,31-36H,11-12H2/t23-,24-/m0/s1 XWGKQXQVQGQJQX-ZEQRLZLVSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC2C(C)CC(C3CCCCC3)CC21 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC2C(O)CC(C3CCCCC3)OC21 O=C1CC(c2ccccc2)Oc2c1cccc2-c1cccc2c1OC(c1ccccc1)CC2=O cO;cC(=O)C;cOC IMPPAT3_PHYID012559 CID_90472563 Mesuaferrone B mesuaferrone b|Mesuaferrone B CID_90472563 CHEMBL4435808 ZINC000086036503 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-11,24,31-36H,12H2/t24-/m0/s1 NGFXXUPZBREFSL-DEOSSOPVSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC2C(C)CC(C3CCCCC3)CC21 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC2C(O)CC(C3CCCCC3)OC21 O=C1CC(c2ccccc2)Oc2c1cccc2-c1cccc2c(=O)cc(-c3ccccc3)oc12 cO;cC(=O)C;cOC;coc;c=O IMPPAT3_PHYID012560 CID_101277421 Mesuanic acid mesuanic acid CID_101277421 CC(CCC(=C(C)C)CC1(CC=C(C)C)C2=C(C(=O)C(C(O2)C)C)C(=C(C1=O)C(c1ccccc1)CC(=O)O)O)C CCCCC=CC)C))CCCC=CC)C))))C=CC=O)CCO6)C))C)))C=CC6=O))Ccccccc6))))))CC=O)O)))))O)))))))))C InChI=1S/C35H46O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,39H,14-15,17-19H2,1-8H3,(H,36,37) NZOISPAPLOZNLH-UHFFFAOYSA-N CC1CC2CCCC(C)C2CC1CC1CCCCC1 OC1CC2OCCC(O)C2CC1CC1CCCCC1 O=C1CC2=C(C=C1Cc1ccccc1)C(=O)CCO2 CC(=O)O;CC1=C(O)C2=C(CC1=O)OCCC2=O;CC(C)=C(C)C;CC=C(C)C IMPPAT3_PHYID012561 CID_5493674 1,6-Dihydroxyxanthone 1,6-dihydroxyxanthone CID_5493674 CHEMBL459695 SCHEMBL2316559 Oc1ccc2c(c1)oc1c(c2=O)c(O)ccc1 Occcccc6)occc6=O))cO)ccc6 InChI=1S/C13H8O4/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16/h1-6,14-15H IUSXGFFUHTXSRD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID012562 CHEMSPIDER_67162970 Ferrxanthone Ferrxanthone O=[Fe]1=C2Cc3ccccc3OC2=CC=C1 O=[Fe]=CCcccccc6OC%10=CC=C%14 InChI=1S/C12H9O.Fe.O/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;;/h1-7H,8H2;;/b2-1?,11-5+;; KPWYBLVSYNWZFQ-AJEOKEHHSA-N CC1CCCC2CC3CCCCC3CC12 O[Fe]1CCCC2OC3CCCCC3CC21 O=[Fe]1=C2Cc3ccccc3OC2=CC=C1 cOC1=CC=C[Fe](=O)=C1C IMPPAT3_PHYID012563 CAS_116446-48-1 Mesuaferrol mesuaferrol CC(=CCC1(CC(=C(C)C)CC=C(C)C)C2OC(C)C(C(=O)C2C(=C(C1=O)C(c1ccccc1)(C(=O)C)O)O)C)C CC=CCCCC=CC)C))CC=CC)C))))))COCC)CC=O)C6C=CC%10=O))Ccccccc6))))))C=O)C))O)))O))))C))))))))C InChI=1S/C35H46O6/c1-20(2)15-16-26(22(5)6)19-34(18-17-21(3)4)32(39)29(35(40,25(9)36)27-13-11-10-12-14-27)31(38)28-30(37)23(7)24(8)41-33(28)34/h10-15,17,23-24,28,33,38,40H,16,18-19H2,1-9H3 IOHVIMQDDPQYKZ-UHFFFAOYSA-N CC1CC2CCCC(C)C2CC1CC1CCCCC1 OC1CC2OCCC(O)C2CC1CC1CCCCC1 O=C1CC2OCCC(=O)C2C=C1Cc1ccccc1 CC=C(C)C;CC(C)=O;CO;CC(=O)C(C)=C(O)C;CC(C)=C(C)C;COC;CC(=O)C IMPPAT3_PHYID012564 CID_42607965 Mesuein mesuein|mesuein(5'-c-methylerodictyol-3'-o-β-d-galactopyranosyl(1→4)-α-l-rhamnopyranose) CID_42607965 OCC1OC(OC2C(C)OC(C(C2O)O)Oc2cc(cc(c2O)C)C2CC(=O)c3c(O2)cc(cc3O)O)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))Occcccc6O))C)))CCC=O)ccO6)cccc6O)))O)))))))))))))))))CCC6O))O))O InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3 FQJQEELCDQKRAJ-UHFFFAOYSA-N CC1CC(C2CCCC(CC3CCC(CC4CCCCC4)CC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCC(OC4CCCCO4)CO3)C2)OC2CCCCC12 O=C1CC(c2cccc(OC3CCC(OC4CCCCO4)CO3)c2)Oc2ccccc21 CO;COC(OC)C;cO;cOC(C)OC;cC(=O)C;cOC IMPPAT3_PHYID012565 CID_12309873 Ferruol A ferruol a CID_12309873 CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2C(CC)C)O)C CCCC=O)ccO)cCC=CC)C))))ccc6oc=O)cc6CCC))C))))))))O))))))C InChI=1S/C23H30O5/c1-7-13(5)16-11-17(24)28-23-18(16)21(26)15(10-9-12(3)4)22(27)19(23)20(25)14(6)8-2/h9,11,13-14,26-27H,7-8,10H2,1-6H3 YYAFOTWMPGOEDC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cC(C)=O;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID012566 CID_11574 1-Methylcyclohexene 1-methylcyclohexene CID_11574 ZINC000057986567 TE4P8Q2044 SCHEMBL3959 MolPort-001-770-056 CC1=CCCCC1 CC=CCCCC6 InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 CTMHWPIWNRWQEG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C IMPPAT3_PHYID012567 CID_7989 5-Hexen-2-one hex-5-en-2-one|5-hexen-2-one CID_7989 ZINC000001867148 XWM6RL9YEI SCHEMBL7498 MolPort-001-792-154 C=CCCC(=O)C C=CCCC=O)C InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3 RNDVGJZUHCKENF-UHFFFAOYSA-N C=CC;CC(C)=O IMPPAT3_PHYID012568 CID_11262 3-Methyl-2-pentanone 3-methyl-2-pentanone CID_11262 CHEMBL3182903 SCHEMBL93407 MolPort-001-793-386 CCC(C(=O)C)C CCCC=O)C))C InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 UIHCLUNTQKBZGK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID012569 CID_53439039 5,6-Dihydroxy-1,3-dimethoxy-9H-xanthen-9-one 1,3-dimethoxy-5,6-dihydroxyxanthone CID_53439039 CHEMBL3093481 ZINC000014764388 COc1cc(OC)c2c(c1)oc1c(c2=O)ccc(c1O)O COcccOC))ccc6)occc6=O))cccc6O))O InChI=1S/C15H12O6/c1-19-7-5-10(20-2)12-11(6-7)21-15-8(13(12)17)3-4-9(16)14(15)18/h3-6,16,18H,1-2H3 UWYJVMLBMYBZSD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID012570 CID_15307925 Pyranojacareubin pyranojacareubin CID_15307925 CHEBI:66302 ZINC000014684034 Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C)(C)C OccC=CCOc6ccc%10c=O)cco6)cO)ccc6)C=CCO6)C)C)))))))))))))))C)C InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3 ZMJXZBDITYZMTK-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2CC3CCCCC3CC21 OC1C2CC3CCCOC3CC2OC2CC3OCCCC3CC21 O=c1c2cc3c(cc2oc2cc4c(cc12)C=CCO4)OCC=C3 cO;cC=CC;cOC;c=O;coc IMPPAT3_PHYID012571 CID_101316779 Hydroxymetasequirin A hydroxymetasequirin a CID_101316779 ZINC000238775104 O[C@@H]1CO[C@@H]([C@H]1c1ccc(c(c1)O)O)[C@H](c1ccc(c(c1)O)O)O O[C@@H]CO[C@@H][C@H]5cccccc6)O))O))))))[C@H]cccccc6)O))O)))))O InChI=1S/C17H18O7/c18-10-3-1-8(5-12(10)20)15-14(22)7-24-17(15)16(23)9-2-4-11(19)13(21)6-9/h1-6,14-23H,7H2/t14-,15+,16+,17+/m1/s1 OVFIRUOQFSGCID-QZWWFDLISA-N C1CCC(CC2CCCC2C2CCCCC2)CC1 C1CCC(CC2OCCC2C2CCCCC2)CC1 c1ccc(CC2OCCC2c2ccccc2)cc1 CO;COC;cO IMPPAT3_PHYID012572 CID_94446 Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl- metaseol|Metaseol CID_94446 ZINC000006069686 SCHEMBL223172 Cc1cc(C)c(c(c1)C(c1cc(C)cc(c1O)C)C(C)C)O CcccC)ccc6)CcccC)ccc6O))C))))))CC)C))))O InChI=1S/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3 SZAQZZKNQILGPU-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cO IMPPAT3_PHYID012573 CID_101324827 Metasequirin A metasequirin a|Metasequirin A CID_101324827 ZINC000238761203 Oc1ccc(cc1)[C@H]1[C@H](O)CO[C@@H]1[C@H](c1ccc(c(c1)O)O)O Occcccc6))[C@H][C@H]O)CO[C@@H]5[C@H]cccccc6)O))O)))))O InChI=1S/C17H18O6/c18-11-4-1-9(2-5-11)15-14(21)8-23-17(15)16(22)10-3-6-12(19)13(20)7-10/h1-7,14-22H,8H2/t14-,15+,16+,17+/m1/s1 IUXYOUYIVWPTJW-QZWWFDLISA-N C1CCC(CC2CCCC2C2CCCCC2)CC1 C1CCC(CC2OCCC2C2CCCCC2)CC1 c1ccc(CC2OCCC2c2ccccc2)cc1 cO;CO;COC IMPPAT3_PHYID012574 CID_101593088 Metasequirin B metasequirin b|Metasequirin B CID_101593088 O[C@@H]1[C@H]2OC[C@H]([C@@H]2c2c(-c3c1cc(O)c(c3)O)cc(c(c2)O)O)O O[C@@H][C@H]OC[C@H][C@@H]5cc-cc%10ccO)cc6)O))))))cccc6)O))O))))))O InChI=1S/C17H16O7/c18-10-1-6-7-2-11(19)13(21)4-9(7)16(23)17-15(14(22)5-24-17)8(6)3-12(10)20/h1-4,14-23H,5H2/t14-,15+,16+,17+/m1/s1 VOTPLSCESBOZLX-QZWWFDLISA-N C1CCC2C(C1)CC1CCCC1C1CCCCC21 C1CCC2C(C1)CC1OCCC1C1CCCCC21 c1ccc2c(c1)CC1OCCC1c1ccccc1-2 CO;COC;cO IMPPAT3_PHYID012575 CID_91750424 Humulene-6,7-oxide humulene-6,7-oxide CID_91750424 C/C/1=C\C2OC2/C(=C/CC(/C=C/C1)(C)C)/C C/C=C\COC3/C=C/CC/C=C/C\%12)))C)C))))/C InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+ CURDSHVMYFYNIX-GQRUBBQQSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC=CC2OC2C=CC1 C/C=C(\C)C1OC1/C=C(\C)C;C/C=C/C IMPPAT3_PHYID012576 CID_188300 Phebalosin phebalosin|Phebalosin|phebalosin [7-methoxy-8-(1,2-epoxy-3-methyl-3-butenyl)coumarin] CID_188300 CHEMBL486409 ZINC000005158373 57637245VY MolPort-035-705-769 COc1ccc2c(c1[C@H]1O[C@@H]1C(=C)C)oc(=O)cc2 COcccccc6[C@H]O[C@@H]3C=C)C))))))oc=O)cc6 InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1 YTDNHMHONBWCBV-UKRRQHHQSA-N CC1CCC2CCCC(C3CC3)C2C1 OC1CCC2CCCC(C3CO3)C2O1 O=c1ccc2cccc(C3CO3)c2o1 cOC;c[C@H]1O[C@@H]1C(=C)C;coc;c=O IMPPAT3_PHYID012577 CID_181514 Minumicrolin Minumicrolin|Murrangatin|(-)-minumicrolin|minumicrolin|murpanidin|murrangatin|Murpanidin|1',2'-dihydroxy-3'-methyl-δ3'-butenyl-(murrangatin)|murrangatin[7-methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)coumarin] CID_181514 CHEMBL3426680 ZINC000001649871 MolPort-035-705-772 COc1ccc2c(c1[C@H]([C@H](C(=C)C)O)O)oc(=O)cc2 COcccccc6[C@H][C@H]C=C)C))O))O)))oc=O)cc6 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1 DKEANOQWICTXTP-UONOGXRCSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C;CO;coc;c=O IMPPAT3_PHYID012578 CID_91884873 Dihydromicromelin B dihydromicromelin b CID_91884873 ZINC000096023634 MolPort-035-705-767 COc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]([C@]2([C@@H]1O2)C)O COcccoc=O)ccc6cc%10[C@H]O[C@H][C@][C@@H]5O3))C))O InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-14,17H,1-2H3/t12-,13-,14-,15-/m1/s1 MBQNFMDTXFFAJQ-KBUPBQIOSA-N CC1CCC2CC(C3CCC4CC43)CCC2C1 OC1CCC2CC(C3OCC4OC43)CCC2O1 O=c1ccc2cc(C3OCC4OC43)ccc2o1 cOC;coc;c=O;C[C@@]12O[C@@H]1CO[C@H]2O IMPPAT3_PHYID012579 CID_91885241 Acetyldihydromicromelin A acetyldihydromicromelin a CID_91885241 ZINC000096023607 MolPort-035-705-763 COc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]([C@]2([C@@H]1O2)C)OC(=O)C COcccoc=O)ccc6cc%10[C@H]O[C@@H][C@][C@@H]5O3))C))OC=O)C InChI=1S/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1 CONQHOKMRSEOCW-WCXIOVBPSA-N CC1CCC2CC(C3CCC4CC43)CCC2C1 OC1CCC2CC(C3OCC4OC43)CCC2O1 O=c1ccc2cc(C3OCC4OC43)ccc2o1 cOC;coc;c=O;CC(=O)O[C@H]1OC[C@H]2O[C@@]12C IMPPAT3_PHYID012580 CID_126009 Yuehchukene yuehchukene|Yuehchukene|yuehchukene CID_126009 ZINC000005767708 CC1=C[C@H]2c3c4ccccc4[nH]c3[C@@H]([C@H]2C(C1)(C)C)c1c[nH]c2c1cccc2 CC=C[C@H]ccccccc6[nH]c9[C@@H][C@H]%12CC%16)C)C)))cc[nH]cc5cccc6 InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1 CZJCZWZKBWLSQX-GLYQVZKVSA-N C1CCC2C(C1)CCC2C1C2CCCCC2C2C3CCCCC3CC21 C1CCC2C(C1)NCC2C1C2CCCCC2C2C3CCCCC3NC21 C1=CC2c3c([nH]c4ccccc34)C(c3c[nH]c4ccccc34)C2CC1 CC(=CC)C;c[nH]c IMPPAT3_PHYID012581 CID_14081913 Deoxymikanolide deoxymikanolide|Deoxymikanolide CID_14081913 ZINC000238756303 O=C1O[C@@H]2C=C1CC[C@@H]1O[C@]1(C[C@H]1[C@H]2C(=C)C(=O)O1)C O=CO[C@@H]C=C5CC[C@@H]O[C@]3C[C@H][C@H]%11C=C)C=O)O5))))))C InChI=1S/C15H16O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,9-12H,1,3-4,6H2,2H3/t9-,10+,11+,12+,15+/m1/s1 XASRCIGCTSZFAS-SQRMYFJTSA-N CC1CC2CC1CCC1CC1CC1CC(C)C(C)C21 CC1C(O)OC2CC3OC3CCC3CC(OC3O)C21 C=C1C(=O)OC2CC3OC3CCC3=CC(OC3=O)C12 CC1=CCOC1=O;C[C@@H]1O[C@@]1(C)C;C=C1CCOC1=O IMPPAT3_PHYID012582 CID_442200 Dihydromikanolide dihydromikanolide CID_442200 CHEMBL554278 CHEBI:4574 ZINC000004098057 O=C1O[C@@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)C(=C1)[C@@H]1[C@H]([C@H]3[C@@](C2)(C)O3)O1 O=CO[C@@H][C@@H][C@H]5C))[C@@H]OC=O)C=C5)[C@@H][C@H][C@H][C@@]C%11)C)O3)))O3 InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1 UOQXZMNXWXQCJU-XMOWUHPBSA-N CC1CC2CC3CC3C3CC3C3CC(CC3C)C2C1 OC1CC2C(CC3OC3C3OC3C3CC2OC3O)O1 O=C1CC2C3C=C(C(=O)O3)C3OC3C3OC3CC2O1 COC(=O)C;C[C@@]1(C)O[C@H]1[C@@H]1O[C@@H]1C1=CCOC1=O IMPPAT3_PHYID012583 CID_442282 Mikanolide mikanolide|Mikanolide CID_442282 CHEBI:6936 ZINC000004098155 O=C1O[C@@H]2C=C1[C@H]1O[C@H]1[C@@H]1O[C@]1(C[C@H]1[C@H]2C(=C)C(=O)O1)C O=CO[C@@H]C=C5[C@H]O[C@H]3[C@@H]O[C@]3C[C@H][C@H]%12C=C)C=O)O5))))))C InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 JRZGAAFGODYEEA-ATNXOXLHSA-N CC1CC2CC3CC3C3CC3C3CC(CC3C)C2C1C CC1C(O)OC2CC3OC3C3OC3C3CC(OC3O)C21 C=C1C(=O)OC2CC3OC3C3OC3C3=CC(OC3=O)C12 C[C@@]1(C)O[C@H]1[C@@H]1O[C@@H]1C1=CCOC1=O;C=C1CCOC1=O IMPPAT3_PHYID012584 CID_101324872 [(1R,2R,6S,8S,10S,12S)-8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate scandenolide CID_101324872 ZINC000238766919 CC(=O)O[C@H]1C[C@@H]2O[C@@]2(C)C[C@H]2[C@H]([C@H]3C=C1C(=O)O3)C(=C)C(=O)O2 CC=O)O[C@H]C[C@@H]O[C@@]3C)C[C@H][C@H][C@H]C=C%11C=O)O5)))))C=C)C=O)O5 InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3/t10-,11+,12-,13-,14-,17-/m0/s1 SLIMCFUYVZKJTC-GQIYNRNISA-N CC1CC2CC1CCC1CC1CC1CC(C)C(C)C21 CC1C(O)OC2CC3OC3CCC3CC(OC3O)C21 C=C1C(=O)OC2CC3OC3CCC3=CC(OC3=O)C12 CC(=O)OC;C[C@@H]1O[C@@]1(C)C;CC1=CCOC1=O;C=C1CCOC1=O IMPPAT3_PHYID012585 CID_101921626 Anhydroscandenolide anhydroscandenolide CID_101921626 ZINC000238751621 O=C1O[C@@H]2C=C1/C=C\[C@@H]1O[C@]1(C[C@H]1[C@H]2C(=C)C(=O)O1)C O=CO[C@@H]C=C5/C=C\[C@@H]O[C@]3C[C@H][C@H]%11C=C)C=O)O5))))))C InChI=1S/C15H14O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h3-5,9-12H,1,6H2,2H3/b4-3-/t9-,10+,11+,12+,15+/m1/s1 DRUYMRSAKYIRAE-ORTLFNGBSA-N CC1CC2CC1CCC1CC1CC1CC(C)C(C)C21 CC1C(O)OC2CC3OC3CCC3CC(OC3O)C21 C=C1C(=O)OC2CC3OC3C=CC3=CC(OC3=O)C12 C[C@@]1(C)O[C@H]1/C=C\C1=CCOC1=O;C=C1CCOC1=O IMPPAT3_PHYID012586 CID_14081915 Dihydroscandenolide dihydroscandenolide CID_14081915 CC(=O)OC1CC2OC2(C)CC2C(C3C=C1C(=O)O3)C(C)C(=O)O2 CC=O)OCCCOC3C)CCCCC=C%11C=O)O5)))))CC)C=O)O5 InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3 ALQWQVLQHXAWBI-UHFFFAOYSA-N CC1CC2CC3CC3CCC3CC(CC3C)C2C1 OC1CC2C(CC3OC3CCC3CC2OC3O)O1 O=C1CC2C3C=C(CCC4OC4CC2O1)C(=O)O3 COC(C)=O;CC1OC1(C)C;CC1=CCOC1=O;COC(=O)C IMPPAT3_PHYID012587 CID_15560536 Mikanin mikanin|Mikanin CID_15560536 CHEMBL554063 COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1O)O)OC COcccccc6))cocccOC))ccc6c=O)c%10O))))O))OC InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3 SGCYGSKAUSOJND-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID012588 CID_86294837 Miscandenin miscandenin|Miscandenin CID_86294837 ZINC000169657092 O=C1O[C@@H]2[C@@H]3C1=COC=C[C@]3(C)C[C@H]1[C@H]2C(=C)C(=O)O1 O=CO[C@@H][C@@H]C5=COC=C[C@]7C)C[C@H][C@H]%11C=C)C=O)O5 InChI=1S/C15H14O5/c1-7-10-9(19-13(7)16)5-15(2)3-4-18-6-8-11(15)12(10)20-14(8)17/h3-4,6,9-12H,1,5H2,2H3/t9-,10+,11-,12-,15+/m0/s1 RDKCUUKYUOOMPS-NKSTYXRASA-N CC1CC2CC3CCCCC4C(C)CC(C2C1C)C34 CC1C(O)OC2CC3CCOCC4C(O)OC(C21)C34 C=C1C(=O)OC2CC3C=COC=C4C(=O)OC(C43)C12 O=C1OC[C@H]2CC=COC=C12;C=C1CCOC1=O IMPPAT3_PHYID012589 CID_14237687 Albafuran B 2-[3,5-dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofur+|albafuran b CID_14237687 CHEBI:174998 ZINC000013309933 C/C(=C\Cc1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)/CCC=C(C)C C/C=C\CccO)cccc6O)))cccco5)cccc6))O)))))))))))))/CCC=CC)C InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ ODASNNUHHLRPEL-FRKPEAEDSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 C/C=C(\C)C;cO;coc;CC=C(C)C IMPPAT3_PHYID012590 CID_5281713 Chlorophorin chlorophorin CID_5281713 CHEMBL2227759 CHEBI:3629 ZINC000001531702 SCHEMBL675663 MolPort-039-338-765 C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCC=C(C)C C/C=C\CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/CCC=CC)C InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+ OEILZVSHVTYHKL-MZYNZGBKSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 C/C=C(\C)C;cO;c/C=C/c;CC=C(C)C IMPPAT3_PHYID012591 CID_102470350 Excelsaoctaphenol excelsaoctaphenol CID_102470350 ZINC000238738018 C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCCC/C(=C/Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/C C/C=C\CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/CCCC/C=C/CccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))/C InChI=1S/C40H42O8/c1-25(7-17-33-37(45)19-27(20-38(33)46)9-11-29-13-15-31(41)23-35(29)43)5-3-4-6-26(2)8-18-34-39(47)21-28(22-40(34)48)10-12-30-14-16-32(42)24-36(30)44/h7-16,19-24,41-48H,3-6,17-18H2,1-2H3/b11-9+,12-10+,25-7+,26-8+ QXZYEWXVQKXLIF-XNGBTHPKSA-N C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1 C(CCCCCC1CCC(CCC2CCCCC2)CC1)CCCCC1CCC(CCC2CCCCC2)CC1 C(=CCc1ccc(C=Cc2ccccc2)cc1)CCCCC=CCc1ccc(C=Cc2ccccc2)cc1 C/C=C(\C)C;cO;c/C=C/c;C/C=C(/C)C IMPPAT3_PHYID012592 CID_15736246 7-[4-(3-Methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one auricularin CID_15736246 ZINC000014811890 CC(=CCOc1ccc(cc1)c1coc2c(c1=O)ccc1c2OCO1)C CC=CCOcccccc6))ccoccc6=O))cccc6OCO5)))))))))))))))))))C InChI=1S/C21H18O5/c1-13(2)9-10-23-15-5-3-14(4-6-15)17-11-24-20-16(19(17)22)7-8-18-21(20)26-12-25-18/h3-9,11H,10,12H2,1-2H3 KDAFLQGRKPXBKJ-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCC3CCC12 OC1C(C2CCCCC2)COC2C1CCC1OCOC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCO3 CC=C(C)C;cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID012593 CID_5358847 Auriculatin auriculatin CID_5358847 CHEMBL4217183 ZINC000005158973 S9EN4D8F6C SCHEMBL3130630 MolPort-019-937-436 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1O)O)O)C CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6O)))O))))))))))O)))))))))))C InChI=1S/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3 IEKQCBVQJGWJRO-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID012594 CID_5491650 Isoauriculatin isoauriculatin|Isoauriculatin CID_5491650 CHEMBL4213050 CC(=CCOc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C CC=CCOcccccc6)O))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))))C InChI=1S/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3 JVMXBCHVJJXDDN-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cO;coc;c=O;cC=CC IMPPAT3_PHYID012595 CID_5491651 Auriculin auriculin CID_5491651 SCHEMBL669210 COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C COcccccc6)O))ccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C InChI=1S/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3 VQGWUEFARIAFPF-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cOC;cO;coc;c=O;CC=C(C)C;cC=CC IMPPAT3_PHYID012596 CID_44257365 Aurmillone aurmillone CID_44257365 ZINC000014759295 MolPort-038-386-097 COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)OCC=C(C)C)O COccO)cccc6occc6=O))cccccc6))OCC=CC)C))))))))))))))O InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-21-18(19(15)24)16(22)10-17(23)20(21)25-3/h4-8,10-11,22-23H,9H2,1-3H3 TVYVWMVAJHMVLX-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID012597 CID_44257351 5,7-Dihydroxy-6-methoxy-4'-prenyloxyisoflavone isoaurmillone|Isoaurmillone CID_44257351 ZINC000014814019 COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OCC=C(C)C COccO)cccc6O))c=O)cco6))cccccc6))OCC=CC)C InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-17-10-16(22)21(25-3)20(24)18(17)19(15)23/h4-8,10-11,22,24H,9H2,1-3H3 LWYWLXANIDATEW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID012598 CID_157189 Millettin millettin|Millettin CID_157189 CHEMBL4549847 ZINC000005158975 SCHEMBL9466678 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1oc3c(c1c2=O)ccc(c3)O)O)C CC=CCccOCC)C)C=Cc6ccc%10ococcc5c9=O)))cccc6)O)))))))))))O)))))))))))C InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3 ZRHZEZGNBCGSBJ-UHFFFAOYSA-N CC1C2CC3CCCCC3CC2CC2CC3CCCCC3C21 OC1C2CC3CCCOC3CC2OC2OC3CCCCC3C21 O=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC=C3 CC=C(C)C;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID012599 CID_14483216 Milletenin C milletenin c|Milletenin C CID_14483216 COc1cc2oc(cc(=O)c2cc1OC)c1ccc2c(c1)OCO2 COcccoccc=O)c6cc%10OC)))))))cccccc6)OCO5 InChI=1S/C18H14O6/c1-20-16-6-11-12(19)7-14(24-15(11)8-17(16)21-2)10-3-4-13-18(5-10)23-9-22-13/h3-8H,9H2,1-2H3 HCZZPIBXVSKNNL-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID012600 CID_10978265 2-Phenylfuro[2,3-h]chromen-4-one lanceolatin b|lanceolatin-b|Lanceolatin B|lanceolatin- b|lanceolatin b CID_10978265 CHEMBL224157 ZINC000028642532 SCHEMBL1161113 MolPort-006-668-657 O=c1cc(oc2c1ccc1c2cco1)c1ccccc1 O=cccocc6cccc6cco5))))))))))cccccc6 InChI=1S/C17H10O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-10H NQNOTBRHBRJKKH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 c=O;coc IMPPAT3_PHYID012601 CID_15160715 Ovalifolin ovalifolin|Ovalifolin CID_15160715 ZINC000014618800 CC(=CCOc1cc2c(=O)cc(oc2c2c1occ2)c1ccccc1)C CC=CCOcccc=O)ccoc6cc%10occ5)))))))cccccc6)))))))))))))))C InChI=1S/C22H18O4/c1-14(2)8-10-24-20-12-17-18(23)13-19(15-6-4-3-5-7-15)26-21(17)16-9-11-25-22(16)20/h3-9,11-13H,10H2,1-2H3 VZSKLDHXYLNZMO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 CC=C(C)C;cOC;c=O;coc IMPPAT3_PHYID012602 CID_42607652 Milletenone milletenone|Milletenone CID_42607652 ZINC000102943589 COc1ccc(c(c1)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O COcccccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))\O InChI=1S/C18H16O6/c1-21-12-4-5-13(17(8-12)22-2)15(20)9-14(19)11-3-6-16-18(7-11)24-10-23-16/h3-9,19H,10H2,1-2H3/b14-9- MFEZQKKSZCXUBX-ZROIWOOFSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(=O)/C=C(/c)O;c1cOCO1 IMPPAT3_PHYID012603 CID_12311091 (-)-Isolonchocarpin (-) isolonchocarpin|(-)-isolonchocarpin|isolonchocarpin|(-) isolonchocarpin|(-)-isolonchocarpene|(-)isolonchocarpin CID_12311091 CHEMBL3401061 O=C1CC(Oc2c1ccc1c2C=CC(O1)(C)C)c1ccccc1 O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6 InChI=1S/C20H18O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3 GJRSGESHUAFWMY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cC(=O)C;cOC;cC=CC IMPPAT3_PHYID012604 CID_689051 1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl- pongamol|Pongamol|pongamol CID_689051 CHEMBL4285296 ZINC000095615313 8Y19QCY6I4 SCHEMBL900826 MolPort-003-927-231 COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccccc1 COcccccc6cco5)))))))C=O)CC=O)cccccc6 InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3 XTLSKKJNOIMMBK-UHFFFAOYSA-N CC(CC(C)C1CCC2CCCC2C1)C1CCCCC1 OC(CC(O)C1CCC2OCCC2C1)C1CCCCC1 O=C(CC(=O)c1ccc2occc2c1)c1ccccc1 cOC;coc;cC(C)=O IMPPAT3_PHYID012605 CID_129973 Hortensin hortensin CID_129973 COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O COcccoccccccc6))O)))))cc=O)c6cc%10OC))))))O InChI=1S/C17H14O6/c1-21-13-7-11-12(8-14(13)22-2)23-17(16(20)15(11)19)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 HJNLHRFLGKGWLI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID012606 CID_164386 Mimonoside A mimonosides a CID_164386 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OC(C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)C1OCC(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCC)CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O InChI=1S/C69H112O33/c1-25-36(74)41(79)46(84)58(92-25)100-55-44(82)40(78)31(21-70)94-62(55)98-52-49(87)54(53-43(81)38(76)29(72)23-90-53)99-60(50(52)88)101-56-48(86)51(97-57-45(83)39(77)30(73)24-91-57)32(22-71)95-61(56)96-35-13-14-66(7)33(65(35,5)6)12-15-68(9)34(66)11-10-27-28-20-64(3,4)16-18-69(28,19-17-67(27,68)8)63(89)102-59-47(85)42(80)37(75)26(2)93-59/h10,25-26,28-62,70-88H,11-24H2,1-9H3 WJARUDQQRKPGCR-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CC(CC6CCCCC6CC6CCCCC6)CC(C6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)CC(C6CCCCO6)O5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC;COC IMPPAT3_PHYID012607 CID_164387 Mimonoside B mimonosides b CID_164387 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OC(C(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)C1OCC(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))COCCCC6O))O))O InChI=1S/C63H102O29/c1-24-34(68)38(72)42(76)53(84-24)91-50-40(74)37(71)29(20-64)85-56(50)89-47-44(78)49(48-39(73)35(69)27(66)22-82-48)90-54(45(47)79)92-51-43(77)46(88-52-41(75)36(70)28(67)23-83-52)30(21-65)86-55(51)87-33-12-13-60(6)31(59(33,4)5)11-14-62(8)32(60)10-9-25-26-19-58(2,3)15-17-63(26,57(80)81)18-16-61(25,62)7/h9,24,26-56,64-79H,10-23H2,1-8H3,(H,80,81) WXICVNMUAGRJND-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CC(CC4CCCCC4CC4CCCCC4)CC(C4CCCCC4)C3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CC(OC4OCCCC4OC4CCCCO4)CC(C4CCCCO4)O3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CC(OC5OCCCC5OC5CCCCO5)CC(C5CCCCO5)O4)CCC3C2C1 CO;COC(OC)C;CC=C(C)C;CC(=O)O;COC(C)OC;COC IMPPAT3_PHYID012608 CID_178435 Mimonoside C mimonosides c CID_178435 OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2)O)C(=O)OC2OC(C)C(C(C2O)O)O)C)C)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OCC(C(C1O)OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)OC1OCC(C(C1O)O)O OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)O)))))C=O)OCOCC)CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCCCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))OCOCCCC6O))O))O InChI=1S/C69H112O34/c1-25-38(75)43(80)48(85)59(93-25)102-54-45(82)42(79)31(20-70)95-62(54)100-53-33(97-56-46(83)40(77)29(72)22-90-56)24-92-58(51(53)88)101-55-50(87)52(99-57-47(84)41(78)30(73)23-91-57)32(21-71)96-61(55)98-37-13-14-66(7)34(65(37,5)6)12-15-68(9)35(66)11-10-27-28-18-64(3,4)36(74)19-69(28,17-16-67(27,68)8)63(89)103-60-49(86)44(81)39(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3 ZAQBIKQZWUKFJU-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5CC5CCC(CC6CCCCC6)C(CC6CCCCC6CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CC(OC6OCCCC6OC6CCCCO6)C(OC6CCCCO6)CO5)CC4CCC3C1CC2 CO;COC(OC)C;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID012609 CID_442990 Turgorin turgorin CID_442990 CHEBI:9780 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-])Oc1c(O)cc(cc1O)C(=O)O O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))COS=O)=O)[O-]))))))OccO)cccc6O)))C=O)O InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1 PCNPDUJUHNLVNS-YANYRWCTSA-M C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COS(=O)(=O)[O-];cO;cC(=O)O IMPPAT3_PHYID012610 CID_5316132 Crocetin dimethyl ester crocetin dimethyl ester|crocetin dimethyl ester CID_5316132 CHEBI:172582 ZINC000033830370 604TT10Y72 SCHEMBL12192819 COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC)))\C)))))\C))))))/C)))))/C InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+ OXNHRKGZZFWUQZ-QORFUXSJSA-N COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC IMPPAT3_PHYID012611 CID_568837 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-N-(2-phenylethyl)acetamide 2-[2-methyl-5-nitro-imidazol-1-yl]-n-phenethyl-acetamide CID_568837 CHEMBL1344940 ZINC000000091423 MolPort-002-712-172 O=C(Cn1c(C)ncc1[N+](=O)[O-])NCCc1ccccc1 O=CCncC)ncc5[N+]=O)[O-]))))))))NCCcccccc6 InChI=1S/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19) ZEXQVJWFSDFLEP-UHFFFAOYSA-N CC(CCCC1CCCCC1)CC1CCCC1 OC(CN1CCNC1)NCCC1CCCCC1 O=C(Cn1ccnc1)NCCc1ccccc1 CNC(C)=O;cn(C)c;cnc;c[N+](=O)[O-] IMPPAT3_PHYID012612 CID_46173848 5-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one bufadienolide CID_46173848 CHEBI:80798 SCHEMBL4984207 O=c1ccc(co1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2 O=ccccco6))[C@H]CC[C@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6 InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1 YBPMPRDOWHIVNA-XTBIJCDISA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 c=O;coc IMPPAT3_PHYID012613 CID_5365674 11,13-Eicosadienoic acid, methyl ester 11,13-eicosadienoic acid methyl ester CID_5365674 CCCCCC/C=C/C=C/CCCCCCCCCC(=O)OC CCCCCC/C=C/C=C/CCCCCCCCCC=O)OC InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-11H,3-7,12-20H2,1-2H3/b9-8+,11-10+ QKVKDCGPQOJFNM-BNFZFUHLSA-N C/C=C/C=C/C;COC(C)=O IMPPAT3_PHYID012614 CID_541846 2-(methylamino)-N-phenylacetamide 2-methylamino-n-phenyl-acetamide CID_541846 ZINC000019277532 SCHEMBL5969586 CNCC(=O)Nc1ccccc1 CNCC=O)Ncccccc6 InChI=1S/C9H12N2O/c1-10-7-9(12)11-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,11,12) GPKJKIOOIVUFMI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC;cNC(C)=O IMPPAT3_PHYID012615 CID_21618 1,3-Dioxolane-4-methanol 1,3-dioxolane-4-methanol CID_21618 Q45U46I791 SCHEMBL24737 MolPort-005-940-711 OCC1COCO1 OCCCOCO5 InChI=1S/C4H8O3/c5-1-4-2-6-3-7-4/h4-5H,1-3H2 BOHGAOWOIJMTPZ-UHFFFAOYSA-N C1CCCC1 C1COCO1 C1COCO1 CO;C1COCO1 IMPPAT3_PHYID012616 CID_6712545 Mimuscopic acid mimuscopic acid|mimusopic acid|Mimusopic acid CID_6712545 CHEMBL2004250 ZINC000005923012 OC[C@]1(C)[C@@H](O)[C@@H](O)CC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@]2([C@H](C1=CC3)CC(CC2)(C)C)C(=O)O OC[C@]C)[C@@H]O)[C@@H]O)CC=C[C@]CC[C@]%106C))))C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C=O)O InChI=1S/C30H46O5/c1-25(2)9-13-30(24(34)35)14-12-27(4)19(21(30)16-25)8-7-18-20-15-22(32)23(33)29(6,17-31)28(20,5)11-10-26(18,27)3/h8,21-23,31-33H,7,9-17H2,1-6H3,(H,34,35)/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1 LCZNLGJYHVTTAT-RALSZBTISA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3=C2C1 CO;CC(=O)O;CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID012617 CID_5362816 Ethyl (E)-hept-4-enoate ethyl (e)-4-heptenoate CID_5362816 5OTH5WMU7R SCHEMBL11467652 CC/C=C/CCC(=O)OCC CC/C=C/CCC=O)OCC InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ GITGIBUELGTBSG-AATRIKPKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID012618 CID_7731 1-Methoxy-4-methylbenzene p-methylanisole CID_7731 CHEMBL154155 CHEBI:89728 ZINC000001693359 10FAI0OR9W SCHEMBL12464 MolPort-001-783-105 COc1ccc(cc1)C COcccccc6))C InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 CHLICZRVGGXEOD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID012619 CID_7761 Diethyl malonate diethyl malonate CID_7761 CHEMBL177114 CHEBI:167785 ZINC000001648281 53A58PA183 SCHEMBL8636 MolPort-000-871-970 CCOC(=O)CC(=O)OCC CCOC=O)CC=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012620 CID_6428984 1-Phenylbutane-2,3-dione 1-phenyl-2,3-butanedione CID_6428984 SCHEMBL106635 O=C(C(=O)C)Cc1ccccc1 O=CC=O)C))Ccccccc6 InChI=1S/C10H10O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 WZLKRAJHCPNZAA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)C(C)=O IMPPAT3_PHYID012621 CID_69705 4-Methoxyphenethyl alcohol 4-methoxyphenethyl alcohol|2-(4-methoxyphenyl)ethanol|2-(4-methoxy-phenyl)-ethanol CID_69705 CHEMBL412890 ZINC000000388333 3MWL5NZE9K SCHEMBL77472 MolPort-000-883-061 OCCc1ccc(cc1)OC OCCcccccc6))OC InChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3 AUWDOZOUJWEPBA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID012622 CID_101630486 Elengin elengin CID_101630486 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)[C@H](O)C[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C64H104O33/c1-22-34(72)38(76)43(81)54(89-22)94-48-29(70)19-86-53(46(48)84)93-47-23(2)90-55(45(83)41(47)79)95-49-35(73)28(69)18-87-57(49)97-58(85)64-12-11-59(3,4)13-25(64)24-9-10-32-60(5)14-27(68)51(61(6,21-66)50(60)26(67)15-63(32,8)62(24,7)16-33(64)71)96-56-44(82)40(78)37(75)31(92-56)20-88-52-42(80)39(77)36(74)30(17-65)91-52/h9,22-23,25-57,65-84H,10-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52+,53-,54-,55-,56-,57-,60+,61-,62+,63+,64+/m0/s1 SSUZWBCHVFWOCW-CAQULIFWSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID012623 CID_101690813 Mimusopsic acid mimusopsic acid CID_101690813 ZINC000238754566 O[C@H]1C[C@@]23OC[C@]([C@H]1O)([C@@]3(C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C O[C@H]C[C@]OC[C@][C@H]7O))[C@@]5C)CC[C@@]C9=CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H44O5/c1-24(2)9-13-29(23(33)34)14-11-25(3)18(19(29)15-24)7-8-21-26(25,4)10-12-28(6)27(5)17-35-30(21,28)16-20(31)22(27)32/h7-8,19-20,22,31-32H,9-17H2,1-6H3,(H,33,34)/t19-,20-,22-,25+,26+,27+,28+,29-,30+/m0/s1 USYXGKNEFILPTL-IBADSESOSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3 C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12OC3 C1=C2C3CCCCC3CCC2C2CCC3C4CCCC3(OC4)C2=C1 CO;CC(=O)O;COC;CC1=CC=C(C)CC1 IMPPAT3_PHYID012624 CID_49857633 Sodium oleanolate sodium salt of ursolic acid CID_49857633 LVB19G8AUT O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C.[Na+] O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)[O-]))))))))))C)))))C.[Na+] InChI=1S/C30H48O3.Na/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7;/h8,20-23,31H,9-18H2,1-7H3,(H,32,33);/q;+1/p-1/t20-,21-,22+,23-,27-,28+,29+,30-;/m0./s1 QNELTPKHJFMSNK-RLFONNADSA-M C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;[Na+];CC=C(C)C;CC(=O)[O-] IMPPAT3_PHYID012625 CID_135438591 Miraxanthin-I miraxanthins i CID_135438591 CS(=O)CCC(C(=O)O)/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O CS=O)CCCC=O)O))/N=C/C=C\CCNC=C\6)C=O)O))))C=O)O InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4+ KRWNKOCPQBHMPM-FKEZDPINSA-N CC1CCCCC1 CC1CCNCC1 C=C1C=CNCC1 CS(C)=O;CC(=O)O;C/N=C/C=C1/C=C(C(=O)O)NCC1 IMPPAT3_PHYID012626 CID_135438592 Miraxanthin-II miraxanthins ii CID_135438592 OC(=O)CC(C(=O)O)/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O OC=O)CCC=O)O))/N=C/C=C\CCNC=C\6)C=O)O))))C=O)O InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2+ YHGOPYILBIAFGW-HSIFCZRMSA-N CC1CCCCC1 CC1CCNCC1 C=C1C=CNCC1 CC(=O)O;C/N=C/C=C1/C=C(C(=O)O)NCC1 IMPPAT3_PHYID012627 CID_6096870 Indicaxanthin Indicaxanthin|indicaxanthin CID_6096870 CHEMBL4453776 SCHEMBL288232 OC(=O)[C@@H]1C/C(=C\C=[N+]/2\CCC[C@H]2C(=O)[O-])/C=C(N1)C(=O)O OC=O)[C@@H]C/C=C\C=[N+]\CCC[C@H]\5C=O)[O-])))))))))/C=CN6)C=O)O InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 RJIIQBYZGJSODH-QWRGUYRKSA-N C1CCC(CCC2CCCC2)CC1 C1CCN(CCC2CCNCC2)C1 C1=CC(=CC=[N+]2CCCC2)CCN1 CC(=O)O;C/[N+](=C/C=C1/C=C(C(=O)O)NCC1)C;CC(=O)[O-] IMPPAT3_PHYID012628 CID_10888 12-Tricosanone tricosan-12-one|Tricosan-12-one CID_10888 ZINC000095863953 5O6EJV7J5M SCHEMBL103222 MolPort-001-781-553 CCCCCCCCCCCC(=O)CCCCCCCCCCC CCCCCCCCCCCC=O)CCCCCCCCCCC InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 VARQGBHBYZTYLJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID012629 CID_11726520 Isomitraphylline isomitraphylline|Isomitraphylline CID_11726520 ZINC000004995171 XKC69MV51V SCHEMBL23259271 COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1 JMIAZDVHNCCPDM-NWQITLLVSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID012630 CID_441983 Angustine angustine CID_441983 CHEBI:2725 ZINC000000897967 SCHEMBL2953015 C=Cc1cncc2c1cc1-c3[nH]c4c(c3CCn1c2=O)cccc4 C=Cccnccc6cc-c[nH]ccc5CCn9c%13=O))))))cccc6 InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 FACXQEOSOVJIPD-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12 O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12 cC=C;cnc;c[nH]c;cn(c)C;c=O IMPPAT3_PHYID012631 CID_12304288 Uncarine F uncarine f|Uncarine F CID_12304288 CHEBI:81206 ZINC000039204652 9968028I8W COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1 JMIAZDVHNCCPDM-PMJXBNNDSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C IMPPAT3_PHYID012632 CID_3039336 Dihydrocorynantheine dihydrocorynantheine CID_3039336 CHEMBL4204335 CHEBI:70074 ZINC000017327678 3O2FX8N0QQ SCHEMBL2955741 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1 NMLUOJBSAYAYEM-XPOGPMDLSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO/C=C(\C)C(=O)OC;CN(C)C;c[nH]c IMPPAT3_PHYID012633 CID_10442928 Hirsutene hirsutene CID_10442928 ZINC000059778886 C=C1CC[C@H]2[C@]1(C)[C@@H]1CC(C[C@@H]1C2)(C)C C=CCC[C@H][C@]5C)[C@@H]CCC[C@@H]5C8)))C)C InChI=1S/C15H24/c1-10-5-6-12-7-11-8-14(2,3)9-13(11)15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1 XEORYLRYWDQOAT-KYEXWDHISA-N CC1CCC2CC3CCCC3C12 CC1CCC2CC3CCCC3C12 C=C1CCC2CC3CCCC3C12 C=C(C)C IMPPAT3_PHYID012634 CID_3037048 Isorhynchophylline isorhynchophylline|Isorhynchophylline CID_3037048 CHEMBL480521 CHEBI:70071 ZINC000012412601 7F4P99KHLJ SCHEMBL23259272 MolPort-020-005-657 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6CC))))CC[C@@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 DAXYUDFNWXHGBE-VKCGGMIFSA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(\C)C(=O)OC;CN(C)C;cNC(=O)C IMPPAT3_PHYID012635 CID_102232176 Isorotundifoline isorotundifoline CID_102232176 ZINC000033833533 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=O)Nc2c1c(O)ccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6CC))))CC[C@]5C=O)Ncc5cO)ccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22-/m0/s1 IXWWTVSMMIIIFZ-JCIDKMOXSA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(\C)C(=O)OC;CN(C)C;cNC(=O)C;cO IMPPAT3_PHYID012636 CID_5281408 Rhynchophylline rhynchophylline|Rhynchophylline CID_5281408 CHEMBL519266 CHEBI:70069 ZINC000004097968 46BQ79VJ8D SCHEMBL2047380 MolPort-003-986-874 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=O)Nc2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6CC))))CC[C@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 DAXYUDFNWXHGBE-KAXDATADSA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(\C)C(=O)OC;CN(C)C;cNC(=O)C IMPPAT3_PHYID012637 CID_101418806 16,17-Dihydro-17beta-hydroxyisomitraphylline 16,17-dihydro-17beta-hydroxyisomitraphylline CID_101418806 COC(=O)C1[C@H](O)O[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cccc1)C COC=O)C[C@H]O)O[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5cccc6))))))))))))))))C InChI=1S/C21H26N2O5/c1-11-13-10-23-8-7-21(14-5-3-4-6-15(14)22-20(21)26)16(23)9-12(13)17(18(24)27-2)19(25)28-11/h3-6,11-13,16-17,19,25H,7-10H2,1-2H3,(H,22,26)/t11-,12-,13+,16-,17?,19+,21-/m0/s1 BZEARLNMWSCOOH-NHZNEJAVSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COCCC3CC12 COC(C)=O;C[C@H](O)OC;CN(C)C;cNC(=O)C IMPPAT3_PHYID012638 CID_101664510 Curculigine curculigine|Curculigine CID_101664510 ZINC000238737666 OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(c(c2)O)O)O)CCC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]cccccc6)O))O)))))O))CCC=O)cccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O12/c24-9-18-20(31)21(32)22(33)23(35-18)34-17(19(30)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-33H,5-6,9H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1 GUFWXAMCZTYXLV-XRWAXFQNSA-N CC(CCC(CC1CCCCC1)CC1CCCCC1)C1CCCCC1 OC(CCC(CC1CCCCC1)OC1CCCCO1)C1CCCCC1 O=C(CCC(Cc1ccccc1)OC1CCCCO1)c1ccccc1 CO;CO[C@@H](C)OC;cO;cC(C)=O IMPPAT3_PHYID012639 CID_101664511 Isocurculigine isocurculigine|Isocurculigine CID_101664511 ZINC000095910246 OC[C@H]1O[C@@H](O[C@@H]([C@H](c2ccc(c(c2)O)O)O)CCC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@H]cccccc6)O))O)))))O))CCC=O)cccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O12/c24-9-18-20(31)21(32)22(33)23(35-18)34-17(19(30)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-33H,5-6,9H2/t17-,18-,19+,20-,21+,22-,23-/m1/s1 GUFWXAMCZTYXLV-XANNLXTESA-N CC(CCC(CC1CCCCC1)CC1CCCCC1)C1CCCCC1 OC(CCC(CC1CCCCC1)OC1CCCCO1)C1CCCCC1 O=C(CCC(Cc1ccccc1)OC1CCCCO1)c1ccccc1 CO;CO[C@@H](C)OC;cO;cC(C)=O IMPPAT3_PHYID012640 CID_10648327 Nyasicoside nyasicoside|Nyasicoside CID_10648327 ZINC000034175396 MolPort-035-706-059 OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(c(c2)O)O)O)CC#Cc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]cccccc6)O))O)))))O))CC#Ccccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1 STEZVHWESYNLGU-XRWAXFQNSA-N C1CCC(CCCC(CC2CCCCC2)CC2CCCCC2)CC1 C1CCC(CCCC(CC2CCCCC2)OC2CCCCO2)CC1 C(#Cc1ccccc1)CC(Cc1ccccc1)OC1CCCCO1 CO;CO[C@@H](C)OC;cO;cC#CC IMPPAT3_PHYID012641 CID_15109 2,6-Dimethoxybenzoic acid 2,6-dimethoxybenzoic acid CID_15109 CHEMBL488609 CHEBI:89493 ZINC000000388567 G6B3P1LO43 SCHEMBL149926 MolPort-000-871-582 COc1cccc(c1C(=O)O)OC COcccccc6C=O)O)))OC InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O IMPPAT3_PHYID012642 CID_44257704 Vitexin 2''-O-glucoside vitexin 2''-o-glucoside|vitexin-2''-o-glucoside|vitexin 2 ́-o-glucosides|vitexin 2''-o-glucosides CID_44257704 OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1 FYTOTHFWELWOCG-MRKHJIBXSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;c=O;COC;CO[C@@H](C)OC;cO;coc IMPPAT3_PHYID012643 CID_44258315 Molludistin molludistin|8-c-alpha-l-arabinopyranosylgenkwanin(molludistin) CID_44258315 COc1cc(O)c2c(c1[C@@H]1OC[C@@H]([C@@H](C1O)O)O)oc(cc2=O)c1ccc(cc1)O COcccO)ccc6[C@@H]OC[C@@H][C@@H]C6O))O))O))))))occc6=O)))cccccc6))O InChI=1S/C21H20O9/c1-28-15-7-12(24)16-11(23)6-14(9-2-4-10(22)5-3-9)30-20(16)17(15)21-19(27)18(26)13(25)8-29-21/h2-7,13,18-19,21-22,24-27H,8H2,1H3/t13-,18-,19?,21-/m0/s1 SENMWXPDXHHPBM-MUUDIHSKSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 cOC;cO;COC;CO;coc;c=O IMPPAT3_PHYID012644 CID_102004719 Momordin II momordin ii|momordin 2 CID_102004719 ZINC000255197591 MolPort-039-338-629 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 BAJBCZHVQXVBMJ-BEXQNKOFSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;CO[C@@H](OC)C IMPPAT3_PHYID012645 CID_57518366 Momordicin-28 momordicin CID_57518366 SCHEMBL21264219 COC[C@@]12CC[C@H]([C@@H]([C@H]2[C@@]2([C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CCC(=O)C3(C)C)O)C)C COC[C@]CC[C@H][C@@H][C@H]6[C@@][C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CCC=O)C6C)C)))))))))))O)))C))C InChI=1S/C31H50O3/c1-20-9-15-30(19-34-8)18-17-29(7)28(6)14-10-22-26(3,4)24(32)12-13-27(22,5)23(28)11-16-31(29,33)25(30)21(20)2/h11,16,20-23,25,33H,9-10,12-15,17-19H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30-,31+/m1/s1 SQYPHCMLIZHTPW-LWIDLGQCSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2C=CC2C4CCCCC4CCC23)C1 COC;CC=CC;CC(=O)C;CO IMPPAT3_PHYID012646 CAS_57126-62-2 Charantin charantin OC(=O)C(=O)O.CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC OC=O)C=O)O.CCNCCOC=O)CCcccccc6cccc6)))))))))))CCCCCO5)))))))))))CC InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6) SSAJNPNVUYMUCI-UHFFFAOYSA-N C1CCC(CCCC2CCCC3CCCCC32)C1 C1COC(CCCC2CCCC3CCCCC32)C1 c1ccc2c(CCCC3CCCO3)cccc2c1 O=C(O)C(=O)O;CN(C)C;COC(C)=O;COC IMPPAT3_PHYID012647 CID_135413566 Vicine Vicine|vicine|Vicine CID_135413566 Molport-046-156-408|Molport-028-720-570 OC[C@H]1O[C@@H](Oc2c(N)nc([nH]c2=O)N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccN)nc[nH]c6=O)))N))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 KGNGTSCIQCLKEH-SYCVNHKBSA-N CC1CCCCC1CC1CCCCC1 OC1NCNCC1OC1CCCCO1 O=c1[nH]cncc1OC1CCCCO1 CO;cO[C@@H](C)OC;cN;cnc;c[nH]c;c=O IMPPAT3_PHYID012648 CID_131861 (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol momorcharaside a|Momorcharaside A CID_131861 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC[C@H]4C(=CCC5[C@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCC[C@H]C=CCC[C@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H][C@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25?,26?,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,40+,41+,42-/m0/s1 WBYJYPOPDKQBQJ-SAWDJCFZSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID012649 CID_131828 (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol momorcharaside b|Momorcharaside B CID_131828 OC[C@H]1O[C@@H](OC2CC[C@H]3C(=CCC4[C@]3(C)CC[C@]3([C@@]4(C)CC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@H]C=CCC[C@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H][C@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19+,21-,22+,23?,24?,25-,26+,27-,28+,29+,30+,31-,34+,35+,36-/m0/s1 BQQVUJRUVFZIJJ-MCUCJKLQSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID012650 CID_101293615 Momordicine I momordicine|momordicine i|Momordicine I|momordicines i CID_101293615 MolPort-039-338-961 O=C[C@]12CC[C@]3([C@@]([C@@H]2[C@H](C=C2[C@H]1CC[C@@H](C2(C)C)O)O)(C)CC[C@@H]3[C@@H](CC(C=C(C)C)O)C)C O=C[C@@]CC[C@][C@@][C@@H]6[C@H]C=C[C@H]%10CC[C@@H]C6C)C))O)))))))O)))C)CC[C@@H]5[C@@H]CCC=CC)C)))O)))C))))))C InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20?,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1 QBXNBPFTVLJTMK-KIAXAHKRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=O;CC(=CC)C;CO;CC=C(C)C IMPPAT3_PHYID012651 CAS_91590-75-9 Momordicine II momordicine ii OC[C@H]1O[C@@H](OC(C[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]2([C@H]3[C@@H](O)C=C3[C@H]2CC[C@@H](C3(C)C)O)C=O)C)C)C=C(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6[C@@H]O)C=C[C@H]6CC[C@@H]C6C)C))O)))))))))C=O))))))C)))))C)))C=CC)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1 WCYLDCDQWJYEPO-RMDIKJGVSA-N C1CCC(CCCCC2CCC3C2CCC2C4CCCCC4CCC32)CC1 C1CCC(OCCCC2CCC3C2CCC2C4CCCCC4CCC32)OC1 C1=C2CCCCC2C2CCC3C(CCCOC4CCCCO4)CCC3C2C1 CO;CC=O;CO[C@@H](C)OC;CC=C(C)C;CC(=CC)C IMPPAT3_PHYID012652 CID_71717038 Momordicoside A momordicoside a|Momordicoside A CID_71717038 CHEMBL2335926 CHEBI:145176 ZINC000255274843 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@@H]C=CC[C@@H][C@@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H][C@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1 WBYJYPOPDKQBQJ-WVMSUIAMSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID012653 CID_101136501 MomordicosideB momordicoside b CID_101136501 OCC1O[C@@H](OCC2O[C@@H](O[C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(C)CC[C@]4([C@]5(C)CC[C@@H]4[C@H](C([C@@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)C(C([C@@H]2O[C@@H]2OC[C@H](C(C2O)O)O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]O[C@H]CC[C@H]C=CC[C@@H][C@@]6C)CC[C@][C@]6C)CC[C@@H]5[C@H]C[C@@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))CC[C@@H]6O[C@@H]OC[C@H]CC6O))O))O)))))))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3/t20-,21-,23+,24-,25?,26?,27-,28+,29?,30?,31-,32?,33?,34+,35?,36?,37?,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1 MOWDSRSBTXORLO-PTDWQRNOSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2OC2CCCCO2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID012654 CID_71717037 Momordicoside C momordicoside c|Momordicoside C CID_71717037 CHEMBL2335921 CHEBI:145191 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@@]4(C)CC[C@]4([C@@]5(C)CC[C@@H]4[C@@H](CC(C(C(O)(C)C)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@@H]C=CC[C@@H][C@@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCCCO)C)C))O))O)))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21-,23-,24?,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35?,36-,37+,40+,41-,42+/m1/s1 MKORKSXRXHAVFX-GAKVBPSZSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID012655 CID_131751649 Momordicoside D momordicoside d CID_131751649 OCC1OC(OCC2OC(OC3CCC4C(=CCC5C4(C)CCC4(C5(C)CCC4C(C(C(C=C(C)C)O)O)C)C)C3(C)C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOCCCCC=CCCC6C)CCCC6C)CCC5CCCC=CC)C)))O))O))C))))))C))))))))C6C)C))))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3 MIVTTWSEHJAYFE-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;COC(OC)C;CC=C(C)C IMPPAT3_PHYID012656 CID_131751850 Momordicoside E momordicoside e|Momordicoside E CID_131751850 O=CC(C1CCC2(C1(C)CCC1(C2CC=C2C1CCC(C2(C)C)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)C)C)C O=CCCCCCC5C)CCCC6CC=CC6CCCC6C)C))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O))))))))))))))C)))))C)))))C InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3 JSJMNXVHBCPZCJ-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CC=O;CO;CC=C(C)C;COC(C)OC IMPPAT3_PHYID012657 CID_44445566 momordicoside F1 momordicoside f1|corresponding 3-o-β-d-glucopyranoside (momordicoside f1)|corresponding 3-o-β-d-glucopyranoside (momordicoside f1)|Momordicoside F1 CID_44445566 CHEMBL255024 ZINC000049949705 MolPort-039-338-779 OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(OC)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/COC))C)C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,36+,37-/m1/s1 MQGABSJZVJOSCX-IYZDVQGMSA-N C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)C2)CC1 C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 CO;COC;CO[C@@H](C)OC;CC=CC;C/C=C/C IMPPAT3_PHYID012658 CID_44445567 momordicoside F2 momordicoside f2|3-o-β-d-allopyranoside of 5,19-epoxy-5β-cucurbita-6,23-dien-3β, 25-diol(momordicoside f2)|3-o-β-d-allopyranoside of 5,19-epoxy-5β-cucurbita-6,23-dien-3β, 25-diol(momordicoside f2)|Momordicoside F2 CID_44445567 CHEMBL245260 ZINC000049946930 OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(O)(C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/CO)C)C)))))C))))))C))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,33-,34+,35+,36-/m1/s1 KJEYALWPYVKAPR-YBZIVOIYSA-N C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)C2)CC1 C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 CO;CO[C@@H](C)OC;CC=CC;COC;C/C=C/C IMPPAT3_PHYID012659 CID_91895422 Momordicoside G momordicoside g|Momordicoside G|3-o-β-d-allopyranoside of 5,19-epoxy-25-methoxy-5β-cucurbita-6,23-dien-3β-ol (momordicoside g)|3-o-β-d-allopyranoside of 5,19-epoxy-25-methoxy-5β-cucurbita-6,23-dien-3β-ol (momordicoside g) CID_91895422 CHEMBL4474342 CHEBI:176261 ZINC000096023788 MolPort-035-706-330 OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(OC)(C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/COC))C)C)))))C))))))C))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,34-,35+,36+,37-/m1/s1 MQGABSJZVJOSCX-JFMWXBCMSA-N C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)C2)CC1 C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 CO;COC;CO[C@@H](C)OC;CC=CC;C/C=C/C IMPPAT3_PHYID012660 CID_71717036 Momordicoside I momordicoside i|Momordicoside I|corresponding 3-o-β-d-glucopyranoside (momordicoside i)|corresponding 3-o-β-d-glucopyranoside (momordicoside i) CID_71717036 CHEMBL2335918 CHEBI:169777 ZINC000095586820 OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/CO)C)C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35+,36-/m1/s1 KJEYALWPYVKAPR-RFIGSTHDSA-N C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)C2)CC1 C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 CO;CO[C@@H](C)OC;CC=CC;COC;C/C=C/C IMPPAT3_PHYID012661 CID_57330180 Momordicoside K momordicoside k|Momordicoside K|7-o-β-d-glucopyranoside of 3β, 7β-dihydroxy-25-methoxy-cucurbita-5,23-dien-19-al (momordicoside k)|7-o-β-d-glucopyranoside of 3β, 7β-dihydroxy-25-methoxy-cucurbita-5,23-dien-19-al (momordicoside k) CID_57330180 CHEMBL4532561 CHEBI:176276 ZINC000255218194 MolPort-039-338-780 OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@]4([C@@H]2[C@]2(C)CC[C@@H]([C@@]2(C)CC4)[C@@H](C/C=C/C(OC)(C)C)C)C=O)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@][C@@H]6[C@]C)CC[C@@H][C@@]5C)CC9)))[C@@H]C/C=C/COC))C)C)))))C)))))))C=O)))CC[C@@H]C6C)C))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m1/s1 HPSVQEWDZSDXRG-ZMMZJDKESA-N C1CCC(CC2CC3CCCCC3C3CCC4CCCC4C23)CC1 C1CCC(OC2CC3CCCCC3C3CCC4CCCC4C23)OC1 C1=C2CCCCC2C2CCC3CCCC3C2C1OC1CCCCO1 CO;CC=O;CO[C@@H](C)OC;CC(=CC)C;C/C=C/C;COC IMPPAT3_PHYID012662 CID_101743788 Momordicoside L momordicoside l|Momordicoside L|7-o-β-d-glucopyranoside of 3β, 7β, 25-trihydroxy-cucurbita-5,23-dien-19-al (momordicoside l)|7-o-β-d-glucopyranoside of 3β, 7β, 25-trihydroxy-cucurbita-5,23-dien-19-al (momordicoside l) CID_101743788 CHEBI:176265 ZINC000067903367 MolPort-039-338-778 OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@]4([C@@H]2[C@]2(C)CC[C@@H]([C@@]2(C)CC4)[C@@H](C/C=C/C(O)(C)C)C)C=O)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@][C@@H]6[C@]C)CC[C@@H][C@@]5C)CC9)))[C@@H]C/C=C/CO)C)C)))))C)))))))C=O)))CC[C@@H]C6C)C))O)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22-,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m1/s1 BOHOBTRHAFBJOW-MLFDEFIASA-N C1CCC(CC2CC3CCCCC3C3CCC4CCCC4C23)CC1 C1CCC(OC2CC3CCCCC3C3CCC4CCCC4C23)OC1 C1=C2CCCCC2C2CCC3CCCC3C2C1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=CC)C;C/C=C/C;CC=O IMPPAT3_PHYID012663 CID_122121 Phytosphingosine phytosphingosine|Phytosphingosine CID_122121 CHEMBL236036 CHEBI:46961 ZINC000008437018 GIN46U9Q2Q SCHEMBL20110 MolPort-003-959-216 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O CCCCCCCCCCCCCC[C@H][C@H][C@H]CO))N))O))O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 AERBNCYCJBRYDG-KSZLIROESA-N CO;CN IMPPAT3_PHYID012664 CID_102491 Methyl 2-ethylhexanoate hexanoic acid,2-ethyl-methyl ester CID_102491 CHEMBL1762665 3100891M19 SCHEMBL49923 MolPort-006-112-426 CCCCC(C(=O)OC)CC CCCCCC=O)OC)))CC InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3 KICUISADAVMYCJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012665 CID_5366856 4-Octenoic acid, methyl ester 4-octenoic acid, methyl ester CID_5366856 CHEBI:171743 SCHEMBL3506096 CCC/C=C/CCC(=O)OC CCC/C=C/CCC=O)OC InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ SSPBQLGVUAXSMH-AATRIKPKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID012666 CID_7427 Trehalose trehalose|α, α-trihalose CID_7427 CHEMBL1236395 CHEBI:16551 ZINC000004095531 B8WCK70T7I SCHEMBL8739 MolPort-003-910-352 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 HDTRYLNUVZCQOY-LIZSDCNHSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)OC1 C1CCC(OC2CCCCO2)OC1 CO;CO[C@H](O[C@H](C)OC)C IMPPAT3_PHYID012667 CID_12529 Pentyl formate amyl formate CID_12529 CHEBI:173428 ZINC000001697401 P46O2510D8 SCHEMBL28169 CCCCCOC=O CCCCCOC=O InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3 DIQMPQMYFZXDAX-UHFFFAOYSA-N COC=O IMPPAT3_PHYID012668 CID_22340683 Pentadecenol pentadecenol CID_22340683 SCHEMBL129257 CCCCCCCCCCCCC/C=C/O CCCCCCCCCCCCC/C=C/O InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h14-16H,2-13H2,1H3/b15-14+ DQHMTJSDCRBKNQ-CCEZHUSRSA-N C/C=C/O IMPPAT3_PHYID012669 CID_3081416 Ascorbigen ascorbigen|ascorbigen CID_3081416 CHEBI:64944 SCHEMBL14163965 O[C@H]1CO[C@]2([C@@H]1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O O[C@H]CO[C@][C@@H]5OC=O)C5O)Ccc[nH]cc5cccc6))))))))))))))O InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1 OMSJCIOTCFHSIT-KNUOEEMSSA-N CC1CC2CCCC2C1CC1CCC2CCCCC21 OC1OC2CCOC2C1CC1CNC2CCCCC12 O=C1OC2CCOC2C1Cc1c[nH]c2ccccc12 CO;CO[C@](O)(C)C;CC(=O)OC;c[nH]c IMPPAT3_PHYID012670 CID_21972762 2-Acetyl-5-chloropyrrole 2-acetyl-5-chloropyrrole|2-acetyl-5-chloropyrrole CID_21972762 SCHEMBL4676785 CC(=O)c1ccc([nH]1)Cl CC=O)cccc[nH]5)Cl InChI=1S/C6H6ClNO/c1-4(9)5-2-3-6(7)8-5/h2-3,8H,1H3 IFULTHBJBKOHFB-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cCl;cC(C)=O;c[nH]c IMPPAT3_PHYID012671 CID_15872109 8-Methyl-3-hentriacontene 8-methylhentriacont-3-ene CID_15872109 CCCCCCCCCCCCCCCCCCCCCCCC(CCC/C=C/CC)C CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC)))))))C InChI=1S/C32H64/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-32(3)30-28-26-9-7-5-2/h7,9,32H,4-6,8,10-31H2,1-3H3/b9-7+ NEIFCRYWKMLIFK-VQHVLOKHSA-N C/C=C/C IMPPAT3_PHYID012672 CID_90694767 Pleuchiol pleuchiol CID_90694767 ZINC000153018141 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C=C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)C=C[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,15,17,19-21,23-27,30H,7-9,11-14,16,18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 VRLUYJWAEHZDHW-FBZNIEFRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2C3CCCCC3=CCC2C2CCCC12 CC=CC;CC=C(C)C;CO IMPPAT3_PHYID012673 CID_131751695 Momodicaursenol momordicaursenol CID_131751695 CC1CCC2(C(=C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C CCCCCC=C6C))C=CCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19,22-24,31H,10-18H2,1-8H3 LGVXVLHBYPSFGC-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3=CCC4C5CCCCC5CCC4C3CCC2CCC1 CC=C(C)C(=C(C)C)C;CO IMPPAT3_PHYID012674 CID_21718552 Methyl alpha-eleostearate methyl alpha-eleostearate CID_21718552 ZINC000005509906 488JU9AX5I SCHEMBL16869366 CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OC CCCC/C=C/C=C/C=C\CCCCCCCC=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10- KOJYENXGDXRGDK-ZUGARUELSA-N C/C=C\C=C\C=C\C;COC(C)=O IMPPAT3_PHYID012675 CID_6439889 Methyl gamma-linolenate gamma-linolenic acid methyl ester CID_6439889 CHEBI:144354 ZINC000004529320 SCHEMBL7170526 MolPort-003-925-045 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC CCCCC/C=C\C/C=C\C/C=C\CCCCC=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13- JFRWATCOFCPIBM-JPFHKJGASA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID012676 CID_177502019 stigmasta-5,22-dien-3beta-yl alpha-d-glucopyranoside stigmasta-5,22-dien-3beta-yl alpha-d-glucopyranoside|stigma-5,22-dien-3-b-d-glucopyranoside +17) CID_177502019 CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 VWDLOXMZIGUBKM-KUENWNPSSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=CC;CC=C(C)C;CO[C@H](C)OC IMPPAT3_PHYID012677 CID_10471056 Chloromycorrhizinol A chloromycorrhizinol a CID_10471056 OC1Cc2c(OC1(C)C)c1oc(c(c1c(c2O)Cl)Cl)C OCCccOC6C)C)))coccc5cc9O))Cl)))Cl))C InChI=1S/C14H14Cl2O4/c1-5-9(15)8-10(16)11(18)6-4-7(17)14(2,3)20-12(6)13(8)19-5/h7,17-18H,4H2,1-3H3 UNADTNZSDVWGIK-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC12 C1COC2C(C1)CCC1CCOC12 c1cc2ccc3c(c2o1)OCCC3 CO;cOC;coc;cO;cCl IMPPAT3_PHYID012678 CID_119025718 Mycorrhizin a mycorrhizin a CID_119025718 ZINC000085551802 O7W86LD6QZ C/C=C(/C1=CC(=O)[C@]23[C@](C1=O)(O)OC([C@@H]3C2)(C)C)\Cl C/C=C/C=CC=O)[C@@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))\Cl InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m0/s1 CQHWXFJMBUFHLX-NMACGQAHSA-N CC1CCC(C)C23CC2CCC13 OC1CCC(O)C23CC2COC13 O=C1C=CC(=O)C23CC2COC13 C/C=C(\Cl)C1=CC(=O)C[C@](O)(OC)C1=O IMPPAT3_PHYID012679 CID_6441902 (1aR,3aS,7aR)-6-chloro-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione chloromycorrhizin a CID_6441902 C/C=C(/C1=C(Cl)C(=O)[C@@]23[C@](C1=O)(O)OC([C@@H]3C2)(C)C)\Cl C/C=C/C=CCl)C=O)[C@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))\Cl InChI=1S/C14H14Cl2O4/c1-4-6(15)8-9(16)11(18)13-5-7(13)12(2,3)20-14(13,19)10(8)17/h4,7,19H,5H2,1-3H3/b6-4-/t7-,13+,14+/m0/s1 AXISNCBNWIBCID-CUEYWHJQSA-N CC1CCC(C)C23CC2CCC13 OC1CCC(O)C23CC2COC13 O=C1C=CC(=O)C23CC2COC13 C/C=C(\Cl)C1=C(Cl)C(=O)C[C@](O)(OC)C1=O IMPPAT3_PHYID012680 CID_11289685 (1S)-1,2,3,4-Tetrahydro-1beta,3alpha,5-trihydroxy-7-methoxy-3-methyl-9,10-anthraquinone 3-5-6-trihydroxy-2-methyl-anthraquinone CID_11289685 COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C[C@@](C[C@@H]1O)(C)O COcccO)ccc6)C=O)C=CC6=O))C[C@@]C[C@@H]6O)))C)O InChI=1S/C16H16O6/c1-16(21)5-9-13(11(18)6-16)14(19)8-3-7(22-2)4-10(17)12(8)15(9)20/h3-4,11,17-18,21H,5-6H2,1-2H3/t11-,16+/m0/s1 KUFKOUPOLWESDW-MEDUHNTESA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1C2=C(CCCC2)C(=O)c2ccccc21 cOC;cO;CC1=C(C)C(=O)ccC1=O;CO IMPPAT3_PHYID012681 CID_20653 2-Methylhexanoic acid 2-methyl-hexanoate|2-methylhexanoic-acid CID_20653 CHEMBL1789229 CHEBI:138489 LUK37N0QM8 SCHEMBL22555 MolPort-001-788-496 CC(C(=O)O)CCCC CCC=O)O))CCCC InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) CVKMFSAVYPAZTQ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID012682 CID_44423073 Nonioside B 2,6-di-o-(beta-d-glucopyranosyl)-1-o-octanoyl-beta-d-glucopyranose CID_44423073 CHEMBL227404 ZINC000049942715 506E4PD858 SCHEMBL6139495 CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O CCCCCCCC=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1 CTKLGODDPZHEHZ-BBENIMTISA-N C1CCC(CCC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)CO2)OC1 CC(=O)O[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID012683 CID_5282826 (8E,11E,14E)-icosa-8,11,14-trienoic acid (z,z,z)-8,11,14-eicosatrienoic-acid CID_5282826 ZINC000033820311 SCHEMBL278573 MolPort-006-148-076 CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O CCCCC/C=C/C/C=C/C/C=C/CCCCCCC=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+ HOBAELRKJCKHQD-YHTMAJSVSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID012684 CID_5853952 Dihydro-5-(2-octenyl)-2(3H)-furanone (e)-6-dodeceno-gamma-lactone|(z)-6-dodeceno-gamma-lactone CID_5853952 CHEBI:172045 SCHEMBL2597399 CCCCC/C=C/CC1CCC(=O)O1 CCCCC/C=C/CCCCC=O)O5 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+ QFXOXDSHNXAFEY-VOTSOKGWSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C/C;COC(=O)C IMPPAT3_PHYID012685 CID_79387 3-(Amidinothio)propionic acid 3-methyl-thiopropanoic-acid CID_79387 CHEMBL20443 ZINC000019818588 SCHEMBL4285415 MolPort-001-786-569 OC(=O)CCSC(=N)N OC=O)CCSC=N)N InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8) ICCLGNPZARKJKF-UHFFFAOYSA-N CC(=O)O;CSC(=N)N IMPPAT3_PHYID012686 CID_73750 S-Methyl thioacetate s-methyl thioacetate CID_73750 CHEBI:51280 ZINC000002004049 PF2D4MWX79 SCHEMBL394702 MolPort-006-113-372 CSC(=O)C CSC=O)C InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 OATSQCXMYKYFQO-UHFFFAOYSA-N CSC(C)=O IMPPAT3_PHYID012687 CID_6429316 3-Methyl-3-butenyl butanoate 3-methylbut-3-en-1-yl butyrate CID_6429316 SCHEMBL3504003 CCCC(=O)OCCC(=C)C CCCC=O)OCCC=C)C InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3 QXWHISNFDZLFAV-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID012688 CID_6429317 3-Methyl-3-butenyl hexanoate 3-methylbut-3-en-1-yl hexanoate CID_6429317 SCHEMBL3503951 CCCCCC(=O)OCCC(=C)C CCCCCC=O)OCCC=C)C InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3 PFKCNOUVNPEGIF-UHFFFAOYSA-N COC(C)=O;C=C(C)C IMPPAT3_PHYID012689 CID_173534 Prenyl caproate prenyl hexanoate‘ CID_173534 CHEBI:172046 ZINC000002384588 44Y3T9J41Z SCHEMBL2418388 CCCCCC(=O)OCC=C(C)C CCCCCC=O)OCC=CC)C InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3 MUVXQQVJNUBWPF-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID012690 CID_531145 Octanoic acid, 3-methylbut-2-enyl ester prenyl octanoate CID_531145 SCHEMBL3503234 CCCCCCCC(=O)OCC=C(C)C CCCCCCCC=O)OCC=CC)C InChI=1S/C13H24O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h10H,4-9,11H2,1-3H3 DZRPNUUIYQUQRM-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID012691 CID_151621 Morindin morindin|Morindin CID_151621 ZINC000140283059 D56N4L816F O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)C O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))Occcccc6O))C=O)ccC6=O))cO)ccc6))C InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1 UVLAQGRQOILFBG-UHCLWRNRSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 CO;cC(=O)c;cO[C@@H](C)OC;cO;CO[C@@H](C)OC IMPPAT3_PHYID012692 CID_86012754 1,3,5,6-Tetrahydroxy-2-methylanthracene-9,10-dione 3-hydroxymorindone|3-hydroxymorindone|morindone, 3-hydroxy CID_86012754 SCHEMBL17867452 MolPort-046-790-362 Oc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(c(c1)O)C Occcccc6O))C=O)ccC6=O))cO)ccc6)O))C InChI=1S/C15H10O6/c1-5-9(17)4-7-11(12(5)18)13(19)6-2-3-8(16)15(21)10(6)14(7)20/h2-4,16-18,21H,1H3 JCZGUFVZKUDRMM-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID012693 CID_21630462 Primeveroside primeveroside CID_21630462 O[C@H]1[C@H](O)[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]1O)O[C@@H](c1ccccc1)C O[C@H][C@H]O)[C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H]6O))O[C@@H]cccccc6))))))C InChI=1S/C19H28O10/c1-9(10-5-3-2-4-6-10)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,9,11-25H,7-8H2,1H3/t9-,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 VXOJXCBBJWLAPR-QNUDGYJQSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC IMPPAT3_PHYID012694 CID_92101 Ruberythric acid ruberythric acid|Ruberythric acid CID_92101 ZINC000095787821 4360A2Y7JD SCHEMBL2135802 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))Occcccc6O))C=O)ccC6=O))cccc6 InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1 GCGGSVAWTYHZBI-CVQRFVFPSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 CO;cC(=O)c;cO[C@@H](C)OC;CO[C@@H](C)OC;cO IMPPAT3_PHYID012695 CID_124063 Soranjidiol soranjidiol|Soranjidiol CID_124063 CHEBI:69532 SCHEMBL10909335 Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)C Occcccc6)C=O)ccC6=O))cO)ccc6))C InChI=1S/C15H10O4/c1-7-2-4-10-12(13(7)17)15(19)9-5-3-8(16)6-11(9)14(10)18/h2-6,16-17H,1H3 BSKQISPKMLYNTK-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID012696 CID_12303212 2-Methyl-3,5,6-trihydroxyanthraquinone 2-methyl-3,5,6-trihydroxyanthraquinone CID_12303212 ZINC000014814097 O=C1c2cc(C)c(cc2C(=O)c2c1ccc(c2O)O)O O=CcccC)ccc6C=O)cc%10cccc6O))O)))))))))O InChI=1S/C15H10O5/c1-6-4-8-9(5-11(6)17)14(19)12-7(13(8)18)2-3-10(16)15(12)20/h2-5,16-17,20H,1H3 TWWUOFUFKOJUOO-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID012697 CID_131751186 Moringyne moringyne CID_131751186 CHEBI:168007 OCC1OC(OC(=O)c2c(C)cccc2C)C(C(C1O)O)O OCCOCOC=O)ccC)cccc6C)))))))))CCC6O))O))O InChI=1S/C15H20O7/c1-7-4-3-5-8(2)10(7)14(20)22-15-13(19)12(18)11(17)9(6-16)21-15/h3-5,9,11-13,15-19H,6H2,1-2H3 QQHRYSLWMCEKRX-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)OC(C)OC IMPPAT3_PHYID012698 CID_10247749 Niazimicin A niazimicin|Niazimicin CID_10247749 ZINC000038422844 CCOC(=S)NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CCOC=S)NCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1 JOSHUAQJVMGTGS-NBUQLFNLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CNC(=S)OC;cO[C@@H](C)OC;CO IMPPAT3_PHYID012699 CID_44559760 niaziminin B niaziminin b CID_44559760 CCOC(=S)/C=N/Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C CCOC=S)/C=N/Ccccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C InChI=1S/C19H25NO7S/c1-4-24-15(28)10-20-9-13-5-7-14(8-6-13)27-19-17(23)16(22)18(11(2)25-19)26-12(3)21/h5-8,10-11,16-19,22-23H,4,9H2,1-3H3/b20-10+/t11-,16-,17+,18-,19-/m0/s1 DRPKGNAZZMOSQF-XKENVVIXSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 C/N=C/C(=S)OC;cO[C@@H](C)OC;CO;CC(=O)OC IMPPAT3_PHYID012700 CID_10088810 Niazinin niazinin a CID_10088810 CHEMBL1223972 ZINC000058582901 COC(=S)NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O COC=S)NCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1 ZOIAMMQYAZSWRX-CNJBRALLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CNC(=S)OC;cO[C@@H](C)OC;CO IMPPAT3_PHYID012701 CID_44445003 4-Hydroxymellein 4-hydroxymellein|4-hydroxymellein CID_44445003 CHEMBL253573 C[C@H]1OC(=O)c2c(C1O)cccc2O C[C@H]OC=O)ccC6O))cccc6O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9?/m1/s1 STSOHAOGZMLWFR-RRPHZQQHSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC(=O)OC;CO;cO IMPPAT3_PHYID012702 CID_72201063 Pterygospermin pterygospermin CID_72201063 ZY5W9G83WU S=C1OC2(N1Cc1ccccc1)C=CC1(C=C2)OC(=S)N1Cc1ccccc1 S=COCN4Ccccccc6))))))))C=CCC=C6))OC=S)N4Ccccccc6 InChI=1S/C22H18N2O2S2/c27-19-23(15-17-7-3-1-4-8-17)21(25-19)11-13-22(14-12-21)24(20(28)26-22)16-18-9-5-2-6-10-18/h1-14H,15-16H2 OGWNPNIRZURLGD-UHFFFAOYSA-N CC1CC2(CCC3(CC2)CC(C)C3CC2CCCCC2)C1CC1CCCCC1 SC1OC2(CCC3(CC2)OC(S)N3CC2CCCCC2)N1CC1CCCCC1 S=C1OC2(C=CC3(C=C2)OC(=S)N3Cc2ccccc2)N1Cc1ccccc1 CN1C(=S)OC12C=CC1(C=C2)OC(=S)N1C IMPPAT3_PHYID012703 CID_91746804 28-Isoavenasterol acetate 28-isoavenasterol CID_91746804 C/C=C(/C(C)C)\CC[C@H]([C@H]1CCC2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C C/C=C/CC)C))\CC[C@H][C@H]CCC[C@]5C)CCCC6=CCC[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))C)))))C InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3/b24-9+/t22-,25?,26+,27-,28?,30+,31-,32?/m1/s1 UKBUAVLRSUYDBZ-AWNLEHAGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C/C=C(/C)C;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID012704 CID_44593339 Roridin E roridin e CID_44593339 CHEMBL509175 ZINC000042835783 98826FBF79 SCHEMBL258643 C/C/1=C/C(=O)OC[C@]23CCC(=C[C@H]2O[C@H]2[C@]4([C@]3(C)[C@H](OC(=O)/C=C\C=C/[C@@H](OCC1)[C@H](O)C)C2)CO4)C C/C=C/C=O)OC[C@]CCC=C[C@H]6O[C@H][C@][C@]%10C)[C@H]OC=O)/C=C\C=C/[C@@H]OCC\%26)))[C@H]O)C)))))))))C5)))CO3)))))))C InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1 KEEQQEKLEZRLDS-QYDMNQLSSA-N CC1CCCCCCCCCCC(C)CC2CC3CC4CCCCC4(CC1)C2C31CC1 OC1CCCCOCCCCCC(O)OC2CC3OC4CCCCC4(CO1)C2C31CO1 O=C1C=CCCOCC=CC=CC(=O)OC2CC3OC4C=CCCC4(CO1)C2C31CO1 COC(=O)/C=C(/C)C;CC(C)=CC;COC;C[C@@]1(C)CO1;C/C=C\C=C/C(=O)OC;CO IMPPAT3_PHYID012705 CID_5284499 Oleyl alcohol ocenol|(2)-9-octadecen-l-01 CID_5284499 CHEMBL2105350 CHEBI:73504 ZINC000008214634 172F2WN8DV SCHEMBL5668 MolPort-003-931-111 CCCCCCCC/C=C\CCCCCCCCO CCCCCCCC/C=C\CCCCCCCCO InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- ALSTYHKOOCGGFT-KTKRTIGZSA-N C/C=C\C;CO IMPPAT3_PHYID012706 CID_90789 1,7-Octadien-3-ol, 2,6-dimethyl- 2,6-dimethyl-1,7-octadiene-3-ol CID_90789 SCHEMBL7937143 C=CC(CCC(C(=C)C)O)C C=CCCCCC=C)C))O))))C InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,9-11H,1-2,6-7H2,3-4H3 TYASLDPXCAROPT-UHFFFAOYSA-N C=CC;C=C(C)C;CO IMPPAT3_PHYID012707 CID_129556 4-(Rhamnosyloxy)phenylacetonitrile niazirin CID_129556 CHEMBL446981 SCHEMBL4652379 N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1 OBJREHLZEIEGDU-CNJBRALLSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CC#N;cO[C@@H](C)OC;CO IMPPAT3_PHYID012708 CID_10426197 Niazirinin niazirinin CID_10426197 CHEMBL507561 CHEBI:168901 ZINC000038820448 N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1 QSGQMXJNFWYWMM-QOYUQHOESA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CC#N;cO[C@@H](C)OC;CO;CC(=O)OC IMPPAT3_PHYID012709 CID_5319886 Moracetin moracetin CID_5319886 CHEBI:136780 ZINC000085530903 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 XXHSUYNZCSBPBG-GZIDCZEMSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CCC3CCCCC3)C2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCC(COC3CCCCO3)O2)O1 O=c1c(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID012710 CID_12773958 8-[(1S,5R,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one albanin f|albanin-f|kuwanon|kuwanon g|Kuwanon G|moracenin b|Moracenin B CID_12773958 ZINC000085567734 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))cccccc6O)))O)))))))))C InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34+/m0/s1 APPXYONGBIXGRO-ITAFUGMPSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C2CCCCC2)C1C(C)C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1 O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 cO;CC=C(C)C;coc;c=O;CC(=CC)C;cC(C)=O IMPPAT3_PHYID012711 CID_5384731 Albanin G albanin g CID_5384731 CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1C(CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)[C@H]CCC=C[C@@H]6ccO)cccc6occccccc6O)))O)))))cc6=O))CC=CC)C)))))))))O)))))))C)))cccccc6O)))O)))))))))))))))C InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31?,32-,38-/m0/s1 DKBPTKFKCCNXNH-IEVFXKOJSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C2CCCCC2)C1C(C)C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1 O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 CC=C(C)C;cO;c=O;cC(C)=O;CC(C)=CC;coc IMPPAT3_PHYID012712 CID_434768 Chalcomoracin chalcomoracin CID_434768 SCHEMBL16363524 CC(=CCc1c(O)ccc(c1O)C(=O)C1C(C=C(CC1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C CC=CCccO)cccc6O))C=O)CCC=CCC6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6)O))))))))))))))))))))))C InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3 SEHVRKPXIDOTRX-UHFFFAOYSA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1 O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1 CC=C(C)C;cO;coc;cC(C)=O IMPPAT3_PHYID012713 CID_821388 Ethyl 2,4-dihydroxybenzoate Ethyl 2, 4-dihydroxybenzoate CID_821388 CHEMBL466810 ZINC000000338209 SCHEMBL2543216 CCOC(=O)c1ccc(cc1O)O CCOC=O)cccccc6O)))O InChI=1S/C9H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,10-11H,2H2,1H3 BRDIPNLKURUXCU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012714 CID_101685339 [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone kuwanol e CID_101685339 ZINC000085991627 CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))))))))))C InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30+,36-/m0/s1 HGFWVFTZYRJFRI-LJBAAKLNSA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1 CC=C(C)C;cO;c/C=C/c;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012715 CID_44258296 Kuwanon A kuwanon a|Kuwanon A CID_44258296 CHEMBL1770312 CHEBI:169841 ZINC000059735702 MolPort-042-624-495 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c2c1OC(C)(C)C=C2)O)C CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6OCC)C)C=C6))))))O)))))))))C InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3 DBUNRZUFILGKHP-UHFFFAOYSA-N CC1CC(C2CCCC3CCCCC32)CC2CCCCC12 OC1CC(C2CCCC3CCCOC32)OC2CCCCC12 O=c1cc(-c2cccc3c2OCC=C3)oc2ccccc12 CC=C(C)C;coc;c=O;cO;cOC;cC=CC IMPPAT3_PHYID012716 CID_44258295 Kuwanon B kuwanon b|Kuwanon B CID_44258295 CHEBI:169849 ZINC000059735698 MolPort-047-585-388 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc2c(c1O)C=CC(O2)(C)C)C CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O))C=CCO6)C)C)))))))))))))C InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 GHYDRKXFHRBWGZ-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCCCC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12 CC=C(C)C;coc;c=O;cO;cC=CC;cOC IMPPAT3_PHYID012717 CID_3081548 Kuwanon D kuwanon d|Kuwanon D CID_3081548 CHEBI:175376 Oc1cc2OC(CC(=O)c2c(c1)O)c1cc2c(cc1O)OC1(C3C2C(C3CC1)(C)C)C OcccOCCC=O)c6cc%10)O)))))cccccc6O)))OCCC6CC4CC7)))C)C))))C InChI=1S/C25H26O6/c1-24(2)14-4-5-25(3)23(14)22(24)13-8-12(15(27)9-19(13)31-25)18-10-17(29)21-16(28)6-11(26)7-20(21)30-18/h6-9,14,18,22-23,26-28H,4-5,10H2,1-3H3 IJVOVAHXZFALHZ-UHFFFAOYSA-N CC1CC(C2CCC3CC4CCC5CC(C3C2)C45)CC2CCCCC12 OC1CC(C2CCC3OC4CCC5CC(C3C2)C54)OC2CCCCC12 O=C1CC(c2ccc3c(c2)C2CC4CCC(O3)C42)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID012718 CID_6440408 4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)- kuwanon e|Kuwanon E CID_6440408 CHEMBL4173326 CHEBI:175402 ZINC000005158610 C/C(=C\Cc1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C C/C=C\Ccccccc6O)))O))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))/CCC=CC)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 GJFHZVPRFLHEBR-KETROQBRSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 C/C=C(\C)C;cO;cC(=O)C;cOC;CC=C(C)C IMPPAT3_PHYID012719 CID_156149 Kuwanon F kuwanon f|Kuwanon F CID_156149 CHEMBL4160223 CHEBI:175377 CC(=CCCC1(C)C=Cc2c(O1)cc(c(c2)C1CC(=O)c2c(O1)cc(cc2O)O)O)C CC=CCCCC)C=CccO6)cccc6)CCC=O)ccO6)cccc6O)))O)))))))))O)))))))))))C InChI=1S/C25H26O6/c1-14(2)5-4-7-25(3)8-6-15-9-17(18(27)12-21(15)31-25)22-13-20(29)24-19(28)10-16(26)11-23(24)30-22/h5-6,8-12,22,26-28H,4,7,13H2,1-3H3 FZAZNGMSARSUNC-UHFFFAOYSA-N CC1CC(C2CCC3CCCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCCCC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)C=CCO3)Oc2ccccc21 CC=C(C)C;cC=CC;cOC;cC(=O)C;cO IMPPAT3_PHYID012720 CHEMSPIDER_4944925 Kuwanon I Kuwanon I CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))))))))))C InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30-,36-/m0/s1 KBAPHKOHTBBCTO-PLGQSUQOSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 CC=C(C)C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012721 CID_184877 Kuwanon L kuwanon l|Kuwanon L CID_184877 CHEMBL377937 Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C Occcccc6)O))[C@@H]CC=C[C@@H][C@H]6C=O)cccccc6O)))O)))))))ccO)cccc6O))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))))C InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1 ZEZOBFSLMMTYFF-HQSFFLIMSA-N CC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)C2)OC2CCCCC12 O=C1CC(c2cccc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)c2)Oc2ccccc21 cO;cC(=O)C;cOC;CC(C)=CC;cC(C)=O IMPPAT3_PHYID012722 CID_6138419 Moracenin a moracenin a CID_6138419 SCHEMBL13233442 CC(=CCc1c(O)ccc(c1O)C(=O)C1C(CC(=CC1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)CCCC=CC6ccO)cccc6occccccc6O)))O)))))cc6=O))CC=CC)C)))))))))O)))))))C)))cccccc6O)))O)))))))))))))))C InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3 DKBPTKFKCCNXNH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C2CCCCC2)C1C(C)C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1 O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 CC=C(C)C;cO;c=O;cC(C)=O;coc IMPPAT3_PHYID012723 CHEMSPIDER_10306022 Moracenin C Moracenin C CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)CCC(O2)(C)C)O)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@@H]6cccccc6O)))O))))))C=O)cccccc6O))CCCO6)C)C))))))))))))))))O)))))))cccccc6O)))O)))))))))C InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3/t30-,31+,37+/m0/s1 UUPCIQMERCEMQB-VJZHPIFNSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C(C)C2CCC3CCCCC3C2)C1C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C(O)C2CCC3OCCCC3C2)C1C1CCCCC1 O=C(c1ccc2c(c1)CCCO2)C1CC=CC(c2cccc3c(=O)cc(-c4ccccc4)oc23)C1c1ccccc1 cC(C)=O;CC=C(C)C;coc;cO;c=O;cOC;CC(=CC)C IMPPAT3_PHYID012724 CHEMSPIDER_4478091 Moracenin D Moracenin D Oc1ccc(c(c1)O)C(=O)[C@H]1C(CC(=CC1c1c(O)ccc2c1oc(c1ccc(cc1O)O)c(c2=O)CCC(O)(C)C)C)Oc1ccc(cc1O)O Occcccc6)O))C=O)[C@H]CCC=CC6ccO)cccc6occccccc6O)))O)))))cc6=O))CCCO)C)C)))))))))))))))C)))Occcccc6O)))O InChI=1S/C40H38O12/c1-19-14-27(35(37(49)23-7-4-20(41)16-29(23)45)33(15-19)51-32-11-6-22(43)18-31(32)47)34-28(44)10-9-25-36(48)26(12-13-40(2,3)50)38(52-39(25)34)24-8-5-21(42)17-30(24)46/h4-11,14,16-18,27,33,35,41-47,50H,12-13,15H2,1-3H3/t27?,33?,35-/m1/s1 MSPUWRUQGRGZBT-HKGLQOOCSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(CC2CCCCC2)C1C(C)C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(OC2CCCCC2)C1C(O)C1CCCCC1 O=C(c1ccccc1)C1C(Oc2ccccc2)CC=CC1c1cccc2c(=O)cc(-c3ccccc3)oc12 cO;c=O;CO;cC(C)=O;cOC;CC=C(C)C;coc IMPPAT3_PHYID012725 CID_155248 Moracin C moracin c|Moracin C CID_155248 CHEMBL2018876 CHEBI:174235 ZINC000005158948 MolPort-035-706-137 CC(=CCc1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C CC=CCccO)cccc6O)))cccco5)cccc6))O)))))))))))))C InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 ZTGHWUWBQNCCOH-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 CC=C(C)C;cO;coc IMPPAT3_PHYID012726 CID_641378 Moracin D moracin d|Moracin D CID_641378 CHEMBL463241 CHEBI:174942 ZINC000014610053 SCHEMBL6822795 MolPort-039-338-369 Oc1ccc2c(c1)oc(c2)c1cc(O)c2c(c1)OC(C=C2)(C)C Occcccc6)occ5)cccO)ccc6)OCC=C6))C)C InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3 CHAAQDMHLLQJRO-UHFFFAOYSA-N C1CCC2CC(C3CC4CCCCC4C3)CCC2C1 C1COC2CC(C3CC4CCCCC4O3)CCC2C1 C1=Cc2ccc(-c3cc4ccccc4o3)cc2OC1 cO;coc;cOC;cC=CC IMPPAT3_PHYID012727 CID_5319888 Moracin E moracin e|Moracin E CID_5319888 CHEMBL3397311 CHEBI:174943 ZINC000014610057 Oc1cc2OC(C)(C)C=Cc2c(c1)c1cc2c(o1)cc(cc2)O OcccOCC)C)C=Cc6cc%10)cccco5)cccc6))O InChI=1S/C19H16O4/c1-19(2)6-5-14-15(8-13(21)10-18(14)23-19)17-7-11-3-4-12(20)9-16(11)22-17/h3-10,20-21H,1-2H3 GDSYWTBPYYYLLE-UHFFFAOYSA-N C1CCC2CC(C3CCCC4CCCCC43)CC2C1 C1CCC2OC(C3CCCC4OCCCC43)CC2C1 C1=Cc2c(cccc2-c2cc3ccccc3o2)OC1 cO;cOC;cC=CC;coc IMPPAT3_PHYID012728 CID_5319889 Moracin F moracin f|Moracin F CID_5319889 CHEMBL3397393 CHEBI:174727 ZINC000013340108 COc1cc2oc(cc2cc1OC)c1cc(O)cc(c1)O COcccoccc5cc9OC))))))cccO)ccc6)O InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3 MQRQKQBOYQLFAI-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;coc;cO IMPPAT3_PHYID012729 CID_5319890 Moracin G moracin g|Moracin G CID_5319890 CHEMBL3397394 CHEBI:174944 ZINC000014610061 CC1=CCc2c(OC1)ccc1c2oc(c1)c1cc(O)cc(c1)O CC=CCccOC7))cccc6occ5)cccO)ccc6)O InChI=1S/C19H16O4/c1-11-2-4-16-17(22-10-11)5-3-12-8-18(23-19(12)16)13-6-14(20)9-15(21)7-13/h2-3,5-9,20-21H,4,10H2,1H3 PRQYZCKJWCQXNM-UHFFFAOYSA-N C1CCC(C2CC3CCC4CCCCCC4C3C2)CC1 C1CCC(C2CC3CCC4OCCCCC4C3O2)CC1 C1=CCc2c(ccc3cc(-c4ccccc4)oc23)OC1 CC=C(C)C;cOC;coc;cO IMPPAT3_PHYID012730 CID_641376 moracin N moracin n|Moracin N|moracin n,?-hydroxy CID_641376 CHEMBL465881 CHEBI:174237 SCHEMBL6822289 CC(=CCc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C CC=CCcccccoc5cc9O)))))cccO)ccc6)O)))))))))))))C InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3 WBSCSIABHGPAMC-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 CC=C(C)C;coc;cO IMPPAT3_PHYID012731 CID_5281671 Morusin morusin|mulberrochromene|Morusin|Mulberrochromene CID_5281671 CHEMBL464006 CHEBI:7005 ZINC000005195808 T4VGD5NP9B SCHEMBL2562778 MolPort-001-741-197 CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6C=CCO6)C)C)))))))))))cccccc6O)))O)))))))))C InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3 XFFOMNJIDRDDLQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 CC=C(C)C;coc;c=O;cO;cC=CC;cOC IMPPAT3_PHYID012732 CID_5481968 Morusinol morusinol|oxydihydromorusin|Morusinol|Oxydihydromorusin CID_5481968 CHEMBL1719948 CHEBI:175531 ZINC000013125764 IA6I4SG21V SCHEMBL5918073 MolPort-039-052-395 Oc1ccc(c(c1)O)c1oc2c3C=CC(Oc3cc(c2c(=O)c1CCC(O)(C)C)O)(C)C Occcccc6)O))coccC=CCOc6ccc%10c=O)c%14CCCO)C)C)))))))O)))))C)C InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 AFOKZNPZDXHDHD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cO;coc;cC=CC;cOC;c=O;CO IMPPAT3_PHYID012733 CID_71438979 Mulberranol mulberranol|Mulberranol CID_71438979 CHEMBL4592493 CHEBI:175532 CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6)OCC5)CO)C)C))))))))))cccccc6O)))O)))))))))C InChI=1S/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3 FMKONXHUEWRDEL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)CCO3 CC=C(C)C;coc;c=O;cO;cOC;CO IMPPAT3_PHYID012734 CID_5281332 Mulberrofuran A mulberrofuran a|Mulberrofuran A CID_5281332 CHEMBL4533557 CHEBI:7017 SCHEMBL4742441 COc1cc(O)cc(c1C/C=C(/CCC=C(C)C)\C)c1oc2c(c1)ccc(c2)O COcccO)ccc6C/C=C/CCC=CC)C)))))\C)))))coccc5)cccc6)O InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+ MQYYTNPXQXSQGM-CAOOACKPSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;cO;C/C=C(/C)C;CC=C(C)C;coc IMPPAT3_PHYID012735 CID_6440635 1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)- mulberrofuran b|Mulberrofuran B CID_6440635 CHEMBL461067 ZINC000005158607 COc1ccc2c(c1C/C=C(/CCC=C(C)C)\C)oc(c2)c1cc(O)cc(c1)O COcccccc6C/C=C/CCC=CC)C)))))\C)))))occ5)cccO)ccc6)O InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+ OZLRLDMVAJOIKX-CAOOACKPSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;C/C=C(/C)C;CC=C(C)C;coc;cO IMPPAT3_PHYID012736 CID_102375662 [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone mulberrofuran t CID_102375662 ZINC000086034679 CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2CC=C(C)C)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6CC=CC)C)))))O))))))))))))))))))))))C InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m0/s1 XMXZFZDVDCIFKB-PZZKLQKOSA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1 O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1 CC=C(C)C;cO;coc;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012737 CID_21594897 Mulberrofuran M mulberrofurans m CID_21594897 Oc1ccc2c(c1)OC1(CC2c2oc3c(c2C1=O)c(cc(c3)c1oc2c(c1)ccc(c2)O)OC(=O)c1ccc(cc1O)O)C Occcccc6)OCCC6coccc5C9=O)))cccc6)coccc5)cccc6)O))))))))))OC=O)cccccc6O)))O))))))))))))))C InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3 UCGIUWUATGREEP-UHFFFAOYSA-N CC(CC1CC(C2CC3CCCCC3C2)CC2CC3C4CC(CC5CCCCC54)C(C)C3C12)C1CCCCC1 OC(OC1CC(C2CC3CCCCC3O2)CC2OC3C4CC(OC5CCCCC54)C(O)C3C12)C1CCCCC1 O=C(Oc1cc(-c2cc3ccccc3o2)cc2oc3c(c12)C(=O)C1CC3c2ccccc2O1)c1ccccc1 cO;cOC(c)=O;cOC;coc;cC(=O)C IMPPAT3_PHYID012738 CID_5319933 Mulberrofuran Q mulberrofuran q|mulberrofurans q CID_5319933 SCHEMBL16558857 Oc1ccc(c(c1)O)C12Oc3cc(cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O)c1oc2c(c1)ccc(c2)O Occcccc6)O))COcccccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O)))coccc5)cccc6)O InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3 MSVXRBNAPJJEDX-UHFFFAOYSA-N CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(C4CC5CCCCC5C4)CCC2C13 OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(C4CC5CCCCC5O4)CCC2C13 O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(-c4cc5ccccc5o4)ccc2C13 cO;coc;cOC1(c)OC1(C)C;CC(=O)C;cOC IMPPAT3_PHYID012739 CHEMSPIDER_8162918 Sanggenone D Sanggenone D CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C CC=CCCOccC5O)OccC9=O))cO)ccc6)O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O))))))))))))))))cccc6)O))))))))))C InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1 SUOXGDJCEWTZIZ-HCEROAJISA-N CC1C2CC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)CCC2CC2C3CCCCC3CC12 OC1C2CC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)CCC2OC2C3CCCCC3OC12 O=C1c2cc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)ccc2OC2c3ccccc3OC12 CC=C(C)C;cOC;cOC(O)(c)C;cC(=O)C;cO;CC(=CC)C;cC(C)=O IMPPAT3_PHYID012740 CID_11273224 (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone albafuran-c|albafuran c CID_11273224 ZINC000135716144 Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C Occcccc6)O))[C@H]CC=C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccoc5cc9O)))))cccO)ccc6)O)))))))))))))C InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1 SEUPIEHHWMMMQG-OEYLZLLESA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2CC(C3CCCCC3)CC2C1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC2OC(C3CCCCC3)CC2C1 O=C(c1ccccc1)C1C(c2ccc3oc(-c4ccccc4)cc3c2)C=CCC1c1ccccc1 cO;CC(C)=CC;cC(C)=O;coc IMPPAT3_PHYID012741 CID_480819 Albanol B albanol b|albanol-b CID_480819 CHEBI:166598 SCHEMBL12484454 Cc1cc2-c3c(O)cc(cc3OC3(c2c(-c2ccc(cc2O3)O)c1)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O Cccc-ccO)cccc6OCc%10c-cccccc6O%10)))O)))))c%14)))cccccc6O)))O)))))))))coccc5)cccc6)O InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3 SMHBZVSVLIBGGO-UHFFFAOYSA-N C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1 C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1 c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1 coc;cO;cOC(c)(c)Oc IMPPAT3_PHYID012742 CID_9959532 Mulberrofuran G albanol a|albanol-a CID_9959532 CHEMBL445265 CHEBI:2544 ZINC000044281738 SCHEMBL14007024 MolPort-039-338-548 CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O CC=C[C@H]ccO)cccc6O[C@@][C@H]%10[C@@H]C%14)cccccc6O%10)))O)))))))cccccc6O)))O)))))))))coccc5)cccc6)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 MJJWBJFYYRAYKU-OPKNDJPNSA-N C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1 C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1 C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC3(c4ccccc4)Oc4ccccc4C(C1)C23 coc;CC(=CC)C;cO;cO[C@](c)(C)Oc IMPPAT3_PHYID012743 CID_151730 5-Hydroxypiperidine-2-carboxylic acid (2s,5r)-5-hydroxy-2-piperidinecarboxylic acid|5-hydroxy-pipecolic-acid CID_151730 CHEBI:74048 0U5R8QIF9U SCHEMBL497510 MolPort-020-014-629 OC1CCC(NC1)C(=O)O OCCCCNC6))C=O)O InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) RKEYKDXXZCICFZ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CO;CNC;CC(=O)O IMPPAT3_PHYID012744 CID_5281297 Albafuran A 2-[3,5-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofur+ CID_5281297 CHEMBL564896 CHEBI:2543 ZINC000001531300 C/C(=C\Cc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C C/C=C\CccO)cccc6coccc5)cccc6)O))))))))))O)))))))/CCC=CC)C InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ KGOOVUKZICPAIZ-FRKPEAEDSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 C/C=C(\C)C;cO;coc;CC=C(C)C IMPPAT3_PHYID012745 CID_5481961 Albanin A albanin a CID_5481961 CHEMBL2164988 CHEBI:175545 ZINC000014762739 MolPort-039-338-763 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1O)O)C CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O)))O)))))))))C InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3 KEIIIPKLVSSAEI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID012746 CID_21591195 Albanin D albanin d CID_21591195 CHEMBL4437819 CHEBI:175261 ZINC000013309939 SCHEMBL3336163 C/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)/CCC=C(C)C C/C=C\CccO)cccc6O))c=O)cco6)cccccc6))O)))))))))))))))/CCC=CC)C InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-27,29H,4,6,12H2,1-3H3/b16-7+ KDUZVQDAWGTXTF-FRKPEAEDSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 C/C=C(\C)C;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID012747 CID_21591197 Albanin E albanin e CID_21591197 CHEBI:175385 C/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)/CCC=C(C)C C/C=C\CccO)cccc6O))c=O)cco6)cccccc6O)))O)))))))))))))))/CCC=CC)C InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+ CNACUOPDTBOMCZ-VIZOYTHASA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 C/C=C(\C)C;cO;c=O;coc;CC=C(C)C IMPPAT3_PHYID012748 CID_10696347 (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol alboctalol CID_10696347 ZINC000039183703 MolPort-039-052-454 Oc1ccc(c(c1)O)[C@H]1Cc2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1O)O)O Occcccc6)O))[C@H]CcccO)ccc6[C@H][C@H]%10cccO)ccc6)O)))))))cccccc6O)))O)))))))O InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1 QQGGCAFWTCETPD-ZEZZXZOMSA-N C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 c1ccc(C2Cc3ccccc3C(c3ccccc3)C2c2ccccc2)cc1 cO IMPPAT3_PHYID012749 CID_102150173 2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol dimoracin CID_102150173 ZINC000238747777 Oc1ccc2c(c1)oc(c2)c1cc(O)c(c(c1)O)[C@H]1Oc2cc(cc(c2[C@H]2[C@@H]1C(C)(C)CC(=C2)C)O)c1cc2c(o1)cc(cc2)O Occcccc6)occ5)cccO)ccc6)O))[C@H]Occcccc6[C@H][C@@H]%10CC)C)CC=C6)C)))))))O)))cccco5)cccc6))O InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3/t25-,36-,37+/m0/s1 GKHRLTCUMXVTAV-YRVPZNQBSA-N C1CCC2CC(C3CCC(C4CC5CC(C6CC7CCCCC7C6)CCC5C5CCCCC45)CC3)CC2C1 C1CCC2OC(C3CCC(C4OC5CC(C6CC7CCCCC7O6)CCC5C5CCCCC54)CC3)CC2C1 C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC(c3ccc(-c4cc5ccccc5o4)cc3)C2CC1 cO;CC(C)=CC;coc;cOC IMPPAT3_PHYID012750 CID_19421331 Glycerol 1,2-dioctacosanoate glycerol 1,2-dioctacosanoate CID_19421331 SCHEMBL11979363 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)CO CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))))))))))))))))))))CO InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3 YFICNBBIYKTBLK-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID012751 CID_14539881 Kuwanol D kuwanol d CID_14539881 ZINC000034316584 SCHEMBL633216 C/C(=C\Cc1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)O)/CCC=C(C)C C/C=C\Cccc/C=C/C=O)cccccc6O)))O))))))))ccc6O)))O)))))))/CCC=CC)C InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+ ARIUOJMONLRTJR-NNVJOTTFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 C/C=C(\C)C;c/C=C/C(c)=O;cO;CC=C(C)C IMPPAT3_PHYID012752 CID_45485201 Kuwanon J kuwanon j CID_45485201 CHEMBL570475 ZINC000049694553 CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O))))))))))))))))))))))C InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s1 BDUDECZOBBDZCJ-CQZGAYFHSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 CC=C(C)C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012753 CID_5491771 (-)-Kuwanon K kuwanon k CID_5491771 CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)C CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))))C InChI=1S/C40H36O11/c1-18(2)4-7-25-39(50)36-32(47)16-22(43)17-33(36)51-40(25)26-10-11-29(44)35(38(26)49)28-13-19(3)12-27(23-8-5-20(41)14-30(23)45)34(28)37(48)24-9-6-21(42)15-31(24)46/h4-6,8-11,13-17,27-28,34,41-47,49H,7,12H2,1-3H3/t27-,28-,34-/m0/s1 FEAIYAOTVUYWQZ-AIQWNVMPSA-N CC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)C2)OC2CCCCC12 O=C(c1ccccc1)C1C(c2cccc(-c3cc(=O)c4ccccc4o3)c2)C=CCC1c1ccccc1 cC(C)=O;CC=C(C)C;coc;cO;c=O;CC(=CC)C IMPPAT3_PHYID012754 CID_21637737 (E)-1-[3-[(1R,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one kuwanon q CID_21637737 ZINC000085991678 CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))))))))))C InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+/t30-,31+,36-/m0/s1 WDCSNUYKXLXPBM-NQPIAKRTSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 CC=C(C)C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012755 CID_45485202 Kuwanon R kuwanon r CID_45485202 CHEMBL570526 ZINC000049694480 CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6))O))))))))))))))))))))))C InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1 PXFKYAIDSYKIJA-DLBCFTNOSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 CC=C(C)C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012756 CID_45485203 (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one kuwanon v CID_45485203 CHEMBL570609 ZINC000049694946 CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6))O))))))))))))))))))))))C InChI=1S/C40H38O8/c1-22(2)4-14-29-35(45)20-26(21-36(29)46)39(47)37-31(25-8-12-28(42)13-9-25)18-23(3)19-32(37)38-34(44)17-15-30(40(38)48)33(43)16-7-24-5-10-27(41)11-6-24/h4-13,15-17,19-21,31-32,37,41-42,44-46,48H,14,18H2,1-3H3/b16-7+/t31-,32+,37-/m1/s1 MYKDNKGHXHALEF-SJIVMEQQSA-N CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 CC=C(C)C;cO;c/C=C/C(c)=O;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012757 CID_14334307 (2,4-dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone kuwanon y CID_14334307 ZINC000230075609 Oc1ccc(c(c1)O)/C=C/c1cc(O)c(c(c1)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O Occcccc6)O))/C=C/cccO)ccc6)O))[C@H]C=CC)C[C@@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26+,32-/m1/s1 YYUHPJKWIHNMSV-UJOAHLBMSA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1 O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1 cO;c/C=C/c;CC(=CC)C;cC(C)=O IMPPAT3_PHYID012758 CID_21594954 4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one kuwanon z CID_21594954 SCHEMBL15430267 Oc1ccc(c(c1)O)C12Oc3cc(/C=C/c4ccc(cc4O)O)cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O Occcccc6)O))COccc/C=C/cccccc6O)))O)))))))ccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2+ HEAKAXOVOXEHND-NSCUHMNNSA-N CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(CCC4CCCCC4)CCC2C13 OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(CCC4CCCCC4)CCC2C13 O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(C=Cc4ccccc4)ccc2C13 cO;CC(=O)C;cOC;cOC1(c)OC1(C)C;c/C=C/c IMPPAT3_PHYID012759 CID_441839 Moracin A moracin a CID_441839 CHEMBL3397309 CHEBI:6994 COc1cc(OC)cc2c1cc(o2)c1cc(O)cc(c1)O COcccOC))ccc6cco5)cccO)ccc6)O InChI=1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3 DCCBMAKQGXCAQH-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;coc;cO IMPPAT3_PHYID012760 CID_5319887 Moracin B moracin b CID_5319887 CHEMBL3397310 CHEBI:174723 COc1cc(O)cc(c1)c1cc2c(o1)cc(c(c2)O)OC COcccO)ccc6)cccco5)cccc6)O))OC InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3 GOUSNRMGQRTROZ-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;cO;coc IMPPAT3_PHYID012761 CID_155976 moracin I moracin i CID_155976 CHEMBL463435 ZINC000005158950 SCHEMBL6823496 COc1cc(O)cc(c1CC=C(C)C)c1cc2c(o1)cc(cc2)O COcccO)ccc6CC=CC)C)))))cccco5)cccc6))O InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-15(22)11-19(16)23-3)20-8-13-5-6-14(21)10-18(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3 MRJQFSZVXAESPR-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;cO;CC=C(C)C;coc IMPPAT3_PHYID012762 CID_14539883 Moracin O moracin o CID_14539883 CHEMBL205924 CHEBI:175160 Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C1)C(O)(C)C OcccO)ccc6)coccc5)cccc6)OCC5)CO)C)C InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 HMTMYIWMPJSCAZ-UHFFFAOYSA-N C1CCC(C2CC3CC4CCCC4CC3C2)CC1 C1CCC(C2CC3CC4CCOC4CC3O2)CC1 c1ccc(-c2cc3cc4c(cc3o2)OCC4)cc1 cO;coc;cOC;CO IMPPAT3_PHYID012763 CID_14539884 Moracin P moracin p CID_14539884 CHEMBL380456 CHEBI:175161 MolPort-039-338-764 Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C(C1)O)(C)C OcccO)ccc6)coccc5)cccc6)OCCC6)O))C)C InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 QFUCSEIKNTUPPA-UHFFFAOYSA-N C1CCC(C2CC3CC4CCCCC4CC3C2)CC1 C1CCC(C2CC3CC4CCCOC4CC3O2)CC1 c1ccc(-c2cc3cc4c(cc3o2)OCCC4)cc1 cO;coc;cOC;CO IMPPAT3_PHYID012764 CID_100930829 [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone mulberrofuran e CID_100930829 ZINC000086034599 CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6))O)))))))C)))ccO)cccc6O)))coccc5)cccc6)O))))))))))))))))))))))C InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3/t29-,30+,36-/m0/s1 RQIKMRKKKIMUNB-BLBFUMABSA-N CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1 OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1 O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1 CC=C(C)C;cO;coc;cC(C)=O;CC(C)=CC IMPPAT3_PHYID012765 CID_5319932 1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol mulberrofuran p CID_5319932 SCHEMBL15400820 Oc1ccc(c(c1)O)C12Oc3cc(cc(c3-c3c2c(-c2c(O1)cc(O)cc2)c(c(c3)C)O)O)c1oc2c(c1)ccc(c2)O Occcccc6)O))COcccccc6-cc%10c-ccO%14)ccO)cc6))))))ccc6)C))O))))))O)))coccc5)cccc6)O InChI=1S/C34H22O9/c1-15-8-22-30-25(39)9-17(26-10-16-2-3-19(36)13-27(16)41-26)11-29(30)43-34(23-7-5-18(35)12-24(23)38)32(22)31(33(15)40)21-6-4-20(37)14-28(21)42-34/h2-14,35-40H,1H3 WZXFDNVWWQJWRC-UHFFFAOYSA-N C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1 C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1 c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1 cO;coc;cOC(c)(c)Oc IMPPAT3_PHYID012766 CID_101421537 Unii-R8BU9J2rpe mulberrofuran s CID_101421537 ZINC000086034654 Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O Occcccc6)O))C=CC=C[C@@][C@H][C@H]6cccccc6O%10)))O))))))O))C)))ccO6)cccc6O)))coccc5)cccc6)O InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1 MINVTMPFZNRNNP-FZCBKRAZSA-N C1CCC(C2CC3CC(C4CC5CCCCC5C4)CCC3C3CC4CC5CCCCC5C(C4)C23)CC1 C1CCC(C2OC3CC(C4CC5CCCCC5O4)CCC3C3CC4CC(C5CCCCC5O4)C32)CC1 C1=C2C(=C(c3ccccc3)Oc3cc(-c4cc5ccccc5o4)ccc32)C2CC1Oc1ccccc12 cO;coc;cC1=C(C)C(=CC)ccO1;cOC;CO IMPPAT3_PHYID012767 CID_6443484 Mulberroside A mulberroside a CID_6443484 CHEMBL455619 ZINC000044359935 OJU5SVA08B SCHEMBL22498775 MolPort-039-052-276 OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)O))/C=C/cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 HPSWAEGGWLOOKT-VUNDNAJOSA-N C1CCC(CC2CCC(CCC3CCCC(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2CCC(CCC3CCCC(OC4CCCCO4)C3)CC2)OC1 C(=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c/C=C/c IMPPAT3_PHYID012768 CID_165340 Calcium dihydrogen dimalate calcium malate CID_165340 60BPR5N52W SCHEMBL1577943 OC(=O)CC(C(=O)[O-])O.OC(=O)CC(C(=O)[O-])O.[Ca+2] OC=O)CCC=O)[O-]))O.OC=O)CCC=O)[O-]))O.[Ca+2] InChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2 NVGFAQTYFPBKGP-UHFFFAOYSA-L CC(=O)O;CC(=O)[O-];CO;[Ca+2] IMPPAT3_PHYID012769 CID_5376026 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole 6-methoxyharman|6-methoxyharman CID_5376026 CHEMBL278193 ZINC000013207947 48GQI7H930 SCHEMBL5035404 MolPort-001-784-401 COc1ccc2c(c1)c1ccnc(c1[nH]2)C COcccccc6)cccncc6[nH]9))C InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3 XYYVPBBISSKKQB-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;cnc;c[nH]c IMPPAT3_PHYID012770 CID_1515876 N-(tert-butyl)-2-cyanoacetamide 2-cyano-n-(1,1-dimethylethyl)acetamide, CID_1515876 ZINC000001438355 SCHEMBL1898376 MolPort-001-500-973 N#CCC(=O)NC(C)(C)C N#CCC=O)NCC)C)C InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10) DVQYNHDOQWPSTR-UHFFFAOYSA-N CC#N;CNC(C)=O IMPPAT3_PHYID012771 CID_71421037 3-Hydroxy-1-oxacyclopentacosan-2-one 2-hydroxytetracosanolide CID_71421037 OC1CCCCCCCCCCCCCCCCCCCCCCOC1=O OCCCCCCCCCCCCCCCCCCCCCCCOC%25=O InChI=1S/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-27-24(23)26/h23,25H,1-22H2 RLZXLDRKPOCJTQ-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCCCCCCCCCCCCO1 CO;COC(=O)C IMPPAT3_PHYID012772 CID_5365964 Z,Z-6,28-Heptatriacontadien-2-one z,z-6,28-heptatriactontadien-2-one CID_5365964 CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC/C=C\CCCC(=O)C CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC/C=C\CCCC=O)C InChI=1S/C37H70O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h10-11,32-33H,3-9,12-31,34-36H2,1-2H3/b11-10-,33-32- CAULISZETWALPH-NINRRXIWSA-N CC(C)=O;C/C=C\C IMPPAT3_PHYID012773 CID_11776 Triphenylphosphine triphenyl phosphine CID_11776 CHEMBL1448331 ZINC000008585891 26D26OA393 SCHEMBL101 MolPort-001-770-774 c1ccc(cc1)P(c1ccccc1)c1ccccc1 cccccc6))Pcccccc6))))))cccccc6 InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H RIOQSEWOXXDEQQ-UHFFFAOYSA-N C1CCC(C(C2CCCCC2)C2CCCCC2)CC1 C1CCC(P(C2CCCCC2)C2CCCCC2)CC1 c1ccc(P(c2ccccc2)c2ccccc2)cc1 cP(c)c IMPPAT3_PHYID012774 CID_5477212 Solanesol solanesol|Solanesol CID_5477212 CHEMBL1567436 CHEBI:26718 ZINC000005273861 FF31XTR2N4 SCHEMBL182776 MolPort-003-665-932 OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C OC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C)))))\C InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ AFPLNGZPBSKHHQ-MEGGAXOGSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID012775 CID_534055 4-Methoxy-2-butyn-1-ol 4-methoxy-2-butyn-1-ol CID_534055 SCHEMBL5534856 COCC#CCO COCC#CCO InChI=1S/C5H8O2/c1-7-5-3-2-4-6/h6H,4-5H2,1H3 HRWVUBRSPSCZAZ-UHFFFAOYSA-N COC;CC#CC;CO IMPPAT3_PHYID012776 CID_589579 2-(Chloromethyl)-2,3-dihydro-4(1H)-quinolinone 2-chloromethyl)-2,3-dihydro-4(1h)-quinolinone CID_589579 ClCC1CC(=O)c2c(N1)cccc2 ClCCCC=O)ccN6)cccc6 InChI=1S/C10H10ClNO/c11-6-7-5-10(13)8-3-1-2-4-9(8)12-7/h1-4,7,12H,5-6H2 XQWCPANZPKIATM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=C1CCNc2ccccc21 CCl;cNC;cC(=O)C IMPPAT3_PHYID012777 CID_44257976 Lutonarin lutonarin|lutonarin (7-o-beta-d-glucopyranosyl-6-c-beta-d-glucopyranosylluteolin) CID_44257976 OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcoccc=O)c6cc%10[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))O)))))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15?,16?,19-,20-,22+,23+,24?,25?,26+,27-/m1/s1 OQKYVRDRDIXQMK-QSKBEBRPSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;coc;c=O;COC IMPPAT3_PHYID012778 CID_4020240 Sericetin sericetin|Sericetin CID_4020240 CHEMBL1495541 CHEBI:92096 CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccccc1)c(c2=O)O)O)C CC=CCccOCC)C)C=Cc6ccc%10occccccc6))))))cc6=O))O))))))O)))))))))))C InChI=1S/C25H24O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,26,28H,11H2,1-4H3 BPGVKIFGOXGHPB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 CC=C(C)C;cOC;cC=CC;coc;c=O;cO IMPPAT3_PHYID012779 CID_42608071 Mundulea flavanone B mundulea flavanone b CID_42608071 CHEMBL521792 ZINC000014819320 COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)O COcccO)ccc6CC=CC)C)))))O[C@@H]CC6=O)))cccccc6))O InChI=1S/C21H22O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,18,22,24H,9-10H2,1-3H3/t18-/m0/s1 OWTSKJPRWFIYHU-SFHVURJKSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;CC=C(C)C;cC(=O)C IMPPAT3_PHYID012780 CID_101289790 Mundulea lactone mundulea lactone|Mundulea lactone CID_101289790 ZINC000005230095 C=CC(c1c(OC)cc(oc1=O)/C=C/c1ccccc1)(C)C C=CCccOC))ccoc6=O)))/C=C/cccccc6))))))))))))C)C InChI=1S/C19H20O3/c1-5-19(2,3)17-16(21-4)13-15(22-18(17)20)12-11-14-9-7-6-8-10-14/h5-13H,1H2,2-4H3/b12-11+ KMDTUENEFAGCES-VAWYXSNFSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=c1cccc(C=Cc2ccccc2)o1 C=CC;cOC;coc;c=O;c/C=C/c IMPPAT3_PHYID012781 CID_4587968 Mundulone mundulone|Mundulone CID_4587968 CHEMBL465339 SCHEMBL3728738 COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C(C1)O)(C)C)(C)C COccC=CCOc6ccc%10ccoccc6=O))cccc6)OCCC6)O))C)C))))))))))))))))C)C InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3 KJTDZAHLWHEULN-UHFFFAOYSA-N CC1C(C2CCC3CCCCC3C2)CCC2CC3CCCCC3CC21 OC1C(C2CCC3OCCCC3C2)COC2CC3OCCCC3CC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2cc3c(cc12)CCCO3 cOC;cC=CC;coc;c=O;CO IMPPAT3_PHYID012782 CID_10403843 Munsericin munsericin|Munsericin CID_10403843 Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc2c(c1)C=CC(O2)(C)C Occcccc6)O))/C=C/C=O)cccccc6)C=CCO6)C)C InChI=1S/C20H18O4/c1-20(2)10-9-15-11-14(5-8-19(15)24-20)17(22)7-4-13-3-6-16(21)12-18(13)23/h3-12,21,23H,1-2H3/b7-4+ CKEDEFCTCYZPGM-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cO;c/C=C/C(c)=O;cC=CC;cOC IMPPAT3_PHYID012783 CID_521355 2-Methyl-4-pentenal 2-methyl-4-pentenal CID_521355 CHEBI:173330 SCHEMBL548844 MolPort-005-939-109 C=CCC(C=O)C C=CCCC=O))C InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3 RCQKLWAPRHHRNN-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID012784 CID_140402 4-Acetyloxybut-2-enyl acetate 2-buten-1,4-diol diacetate CID_140402 CC(=O)OCC=CCOC(=O)C CC=O)OCC=CCOC=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3 VZUAUHWZIKOMFC-UHFFFAOYSA-N COC(C)=O;CC=CC IMPPAT3_PHYID012785 CID_25201364 kaempferol 3-O-beta-D-galactoside(1-) kaempferol 3-o-beta-d-galactoside CID_25201364 CHEBI:76104 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c([O-])cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))c[O-])ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-DTGCRPNFSA-M CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;c[O-];cO IMPPAT3_PHYID012786 CID_278055 Koenigicine koenidine|koenigicine|koenimbidine|Koenidine|Koenigicine CID_278055 CHEMBL3893262 COc1cc2c(cc1OC)[nH]c1c2cc(C)c2c1C=CC(O2)(C)C COcccccc6OC))))[nH]cc5ccC)cc6C=CCO6)C)C InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3 IUZVYLWUISSZCS-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;c[nH]c;cC=CC IMPPAT3_PHYID012787 CID_5318825 Koenigine koenigine|Koenigine CID_5318825 CHEBI:168437 COc1cc2c(cc1O)[nH]c1c2cc(C)c2c1C=CC(O2)(C)C COcccccc6O)))[nH]cc5ccC)cc6C=CCO6)C)C InChI=1S/C19H19NO3/c1-10-7-13-12-8-16(22-4)15(21)9-14(12)20-17(13)11-5-6-19(2,3)23-18(10)11/h5-9,20-21H,1-4H3 CZZZOTXCAIDYOZ-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;cO;c[nH]c;cC=CC IMPPAT3_PHYID012788 CID_97487 Koenimbine koenimbine|Koenimbine|koenimbine CID_97487 CHEMBL2323768 CHEBI:169698 ZINC000001715690 COc1ccc2c(c1)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C COcccccc6)cccC)ccc6[nH]9))C=CCO6)C)C InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 OSERHKINMDLESD-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;c[nH]c;cC=CC IMPPAT3_PHYID012789 CID_3459141 3-methyl-9H-carbazol-2-ol 2-hydroxy-3-methylcarbazole CID_3459141 CHEMBL1927325 CHEBI:173544 ZINC000014489316 SCHEMBL10241710 MolPort-003-811-644 Cc1cc2c(cc1O)[nH]c1c2cccc1 Ccccccc6O)))[nH]cc5cccc6 InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3 ZLOJFAGTWDOURE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 c[nH]c;cO IMPPAT3_PHYID012790 CID_11052947 2-methoxy-3-methyl-9H-carbazole 2-methoxy-3-methylcarbazole CID_11052947 CHEMBL1501672 CHEBI:125206 SCHEMBL4143973 COc1cc2[nH]c3c(c2cc1C)cccc3 COccc[nH]ccc5cc9C))))cccc6 InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3 XYYYPIAQQFQTAN-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c IMPPAT3_PHYID012791 CID_102235879 (1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene bicyclomahanimbicine|bicyclomahanimbicine CID_102235879 ZINC000206058617 Cc1ccc2c(c1)c1ccc3c(c1[nH]2)[C@H]1[C@H]2[C@](O3)(C)CC[C@H]2C1(C)C Ccccccc6)cccccc6[nH]9))[C@H][C@H][C@]O6)C)CC[C@H]5C7C)C InChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3/t15-,19+,20+,23+/m1/s1 YNDNDGLKKJXJED-IVYXGSQZSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC4CC(C34)C21 C1CCC2C(C1)NC1C2CCC2OC3CCC4CC(C43)C21 c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCC2CC3C21 cOC;c[nH]c IMPPAT3_PHYID012792 CID_135507215 Bikoeniquinone a Bikoeniquinone A|bikoeniquinone a CID_135507215 COc1cc(C)/c(=c\2/c(C)c(O)c3=c4c(=Nc3c2O)cccc4)/c2=c3c(=Nc12)cccc3 COcccC)/c=c/cC)cO)c=cc=Nc5c/9O))))cccc6))))))))))/c=cc=Nc95))cccc6 InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,30-31H,1-3H3/b21-20+ DDBOQXQMTZIAFR-QZQOTICOSA-N C1CCC2C(C1)CC1CC(C3CCCC4CC5CCCCC5C43)CCC12 C1CCC2C(C1)NC1CC(C3CCCC4NC5CCCCC5C43)CCC12 c1ccc2c(c1)=Nc1cc(=c3cccc4c3=c3ccccc3=N4)ccc1=2 cOC;cO;cN=c IMPPAT3_PHYID012793 CID_10327320 Bismahanine bismahanine CID_10327320 CHEBI:168805 CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cc(c(c2)O)c1c(O)ccc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)CCC=C(C)C)C)C CC=CCCCC)C=CccO6)cC)ccc6[nH]cc5cccc6)O))ccO)cccc6[nH]cc5cccc6C=CCO6)C)CCC=CC)C))))))))))C)))))))))))))))))))))))))))))C InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3 DUWZYYIUQUHQBX-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CC(C4CCCC5C4CC4C6CCCCC6CCC45)CCC3CC21 C1COC2CCC3C4CC(C5CCCC6C7CCC8OCCCC8C7NC56)CCC4NC3C2C1 C1=Cc2c(ccc3c2[nH]c2ccc(-c4cccc5c4[nH]c4c6c(ccc45)OCC=C6)cc23)OC1 c[nH]c;CC=C(C)C;cC=CC;cOC;cO IMPPAT3_PHYID012794 CID_10364815 Bismurrayaquinone A bismurrayaquinone a CID_10364815 ZINC000085853404 CC1=C(C2=C(C)C(=O)c3c(C2=O)[nH]c2c3cccc2)C(=O)c2c(C1=O)c1ccccc1[nH]2 CC=CC=CC)C=O)ccC6=O))[nH]cc5cccc6))))))))))))C=O)ccC6=O))cccccc6[nH]9 InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3 FKJFKIPTKQPIFB-UHFFFAOYSA-N CC1CC(C2CC(C)C3C4CCCCC4CC3C2C)C(C)C2CC3CCCCC3C12 OC1CC(C2CC(O)C3C4CCCCC4NC3C2O)C(O)C2NC3CCCCC3C12 O=C1C(C2=CC(=O)c3c([nH]c4ccccc34)C2=O)=CC(=O)c2c1[nH]c1ccccc21 CC1=C(C2=C(C)C(=O)ccC2=O)C(=O)ccC1=O;c[nH]c IMPPAT3_PHYID012795 CID_21770913 Murrayazoline curryangine|mahanimbidine|curryangine|Curryangine|Mahanimbidine|murrayazoline|Murrayazoline CID_21770913 CHEMBL524719 ZINC000005553014 Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@@H]2C1)C3(C)C Cccccccccc6nc9cc%13O[C@@]C)CC[C@H][C@@H]8C6))C%10C)C InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m0/s1 YPSWCORASQDCJM-MFEFFIJZSA-N C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4 C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4 c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3 cn(c)C;cOC IMPPAT3_PHYID012796 CID_375144 Currayanine curryanine|cyclomahanimbine|murrayazolidine|curryanine|Curryanine|Cyclomahanimbine|Murrayazolidine|murrayazolidine (cyclomahanimbine) CID_375144 CHEMBL1973644 CC(=C)C1CCC2(CC1c1c(O2)c(C)cc2c1[nH]c1c2cccc1)C CC=C)CCCCCC6ccO6)cC)ccc6[nH]cc5cccc6)))))))))))))))C InChI=1S/C23H25NO/c1-13(2)15-9-10-23(4)12-18(15)20-21-17(11-14(3)22(20)25-23)16-7-5-6-8-19(16)24-21/h5-8,11,15,18,24H,1,9-10,12H2,2-4H3 KXNHNLQCCJZSEK-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCCC(C3)C21 C1CC2CC(C1)C1C(CCC3C4CCCCC4NC31)O2 c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCCC3C1 c[nH]c;C=C(C)C;cOC IMPPAT3_PHYID012797 CID_5209 Mukoenine A girinimbilol|Girinimbilol|mukoenine a CID_5209 CHEMBL4104856 ZINC000003874958 CC(=CCc1c(O)c(C)cc2c1[nH]c1c2cccc1)C CC=CCccO)cC)ccc6[nH]cc5cccc6)))))))))))))))C InChI=1S/C18H19NO/c1-11(2)8-9-14-17-15(10-12(3)18(14)20)13-6-4-5-7-16(13)19-17/h4-8,10,19-20H,9H2,1-3H3 PURITTXNCHNYEP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 CC=C(C)C;c[nH]c;cO IMPPAT3_PHYID012798 CID_4072580 (+)-Mahanimbicine isomahanimbine|mahanimbicine|Isomahanimbine|Mahanimbicine CID_4072580 CHEMBL2323762 MolPort-039-338-863 CC(=CCCC1(C)C=Cc2c(O1)ccc1c2[nH]c2c1cc(cc2)C)C CC=CCCCC)C=CccO6)cccc6[nH]cc5cccc6))C))))))))))))))))))C InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3 YZBKHDJPIAYXQH-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 CC=C(C)C;cC=CC;cOC;c[nH]c IMPPAT3_PHYID012799 CID_375148 3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol isomahanine|Isomahanine CID_375148 CHEMBL498436 SCHEMBL13142235 MolPort-001-740-435 CC(=CCCC1(C)C=Cc2c(O1)ccc1c2[nH]c2c1cc(c(c2)O)C)C CC=CCCCC)C=CccO6)cccc6[nH]cc5cccc6)O))C))))))))))))))))))C InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3 WWXYBSVWYPHUPZ-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 CC=C(C)C;cC=CC;cOC;c[nH]c;cO IMPPAT3_PHYID012800 CID_131750989 Isomurrayazoline isomurrayazoline|Isomurrayazoline CID_131750989 Cc1ccc2c(c1)c1ccc3c4c1n2C(C)(C)C1C4CC(O3)(CC1)C Ccccccc6)cccccc6n9CC)C)CC6CCO%10)CC6))C InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3 SCQKOFCBSCEEQG-UHFFFAOYSA-N C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4 C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4 c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3 cOC;cn(c)C IMPPAT3_PHYID012801 CID_511359 Isosaxalin isosaxalin|Isosaxalin CID_511359 O=c1ccc2c(o1)c(OCC(C(Cl)(C)C)O)c1c(c2)cco1 O=ccccco6)cOCCCCl)C)C))O))))ccc6)cco5 InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3 VNNTVHKCIBWHDR-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;CCl;CO IMPPAT3_PHYID012802 CID_5318827 Koenine koenine|Koenine CID_5318827 CHEBI:173980 ZINC000015257184 Oc1ccc2c(c1)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C Occcccc6)cccC)ccc6[nH]9))C=CCO6)C)C InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 VISKLVOLGCYFCW-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cO;c[nH]c;cC=CC;cOC IMPPAT3_PHYID012803 CID_375152 (1-methoxy-9H-carbazol-3-yl)methanol koenoline|Koenoline CID_375152 CHEMBL503498 CHEBI:171730 SCHEMBL6052281 COc1cc(CO)cc2c1[nH]c1c2cccc1 COcccCO))ccc6[nH]cc5cccc6 InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3 KNKVHLASDDREQS-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c;CO IMPPAT3_PHYID012804 CID_5353739 Mahanimbinol mahanimbilol|Mahanimbilol CID_5353739 CHEMBL497101 CHEBI:174523 ZINC000003873194 C/C(=C\Cc1c(O)c(C)cc2c1[nH]c1c2cccc1)/CCC=C(C)C C/C=C\CccO)cC)ccc6[nH]cc5cccc6)))))))))))))))/CCC=CC)C InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+ JSSIAXXILAGJKE-FOWTUZBSSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 C/C=C(\C)C;cO;c[nH]c;CC=C(C)C IMPPAT3_PHYID012805 CID_131753005 1-(3,7-Dimethyl-octa-2,6-dienyl)-3-methyl-9H-carbazol-2-ol mahanimbinol|Mahanimbinol|mahanimbinok CID_131753005 ZINC000015206027 C/C(=C/Cc1c(O)c(C)cc2c1[nH]c1c2cccc1)/CCC=C(C)C C/C=C/CccO)cC)ccc6[nH]cc5cccc6)))))))))))))))/CCC=CC)C InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12- JSSIAXXILAGJKE-VBKFSLOCSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 C/C=C(/C)C;cO;c[nH]c;CC=C(C)C IMPPAT3_PHYID012806 CID_36689305 (R)-3,5-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol mahanine CID_36689305 ZINC000001634347 SCHEMBL18317471 CC(=CCC[C@]1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1ccc(c2)O)C CC=CCC[C@]C)C=CccO6)cC)ccc6[nH]cc5cccc6)O)))))))))))))))))))C InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3/t23-/m1/s1 DWMBXHWBPZZCTN-HSZRJFAPSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 CC=C(C)C;cC=CC;cOC;c[nH]c;cO IMPPAT3_PHYID012807 CID_375142 1-methoxy-9H-carbazole-3-carboxylic acid mukoeic acid CID_375142 CHEMBL498081 COc1cc(cc2c1[nH]c1c2cccc1)C(=O)O COcccccc6[nH]cc5cccc6))))))))))C=O)O InChI=1S/C14H11NO3/c1-18-12-7-8(14(16)17)6-10-9-4-2-3-5-11(9)15-13(10)12/h2-7,15H,1H3,(H,16,17) VZOALRHIINZPKX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c;cC(=O)O IMPPAT3_PHYID012808 CID_53465568 Mukolidine mukolidine|Mukolidine CID_53465568 ZINC000014445246 O=Cc1ccc2c(c1)c1cccc(c1[nH]2)OC O=Ccccccc6)cccccc6[nH]9))OC InChI=1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3 KSTPFEFAPRYLOZ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;c[nH]c;cOC IMPPAT3_PHYID012809 CID_53465569 Mukoline mukoline|Mukoline CID_53465569 CHEBI:171732 ZINC000014610482 OCc1ccc2c(c1)c1cccc(c1[nH]2)OC OCcccccc6)cccccc6[nH]9))OC InChI=1S/C14H13NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-7,15-16H,8H2,1H3 SGZIASPZRSVPDJ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 CO;c[nH]c;cOC IMPPAT3_PHYID012810 CID_504068 Mukonal mukonal|Mukonal CID_504068 CHEMBL1077147 CHEBI:172452 O=Cc1cc2c(cc1O)[nH]c1c2cccc1 O=Ccccccc6O)))[nH]cc5cccc6 InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H NEAHWGSQUXSRNW-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cO;c[nH]c IMPPAT3_PHYID012811 CID_10999153 Mukonidine mukonidine|Mukonidine CID_10999153 CHEMBL1088190 CHEBI:173737 ZINC000014445254 SCHEMBL6052452 COC(=O)c1cc2c(cc1O)[nH]c1c2cccc1 COC=O)cccccc6O)))[nH]cc5cccc6 InChI=1S/C14H11NO3/c1-18-14(17)10-6-9-8-4-2-3-5-11(8)15-12(9)7-13(10)16/h2-7,15-16H,1H3 SJVKEEPWQLIYIJ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC(=O)OC;cO;c[nH]c IMPPAT3_PHYID012812 CID_5319913 Mukonine mukonine|Mukonine CID_5319913 CHEMBL236143 CHEBI:173804 ZINC000014445252 SCHEMBL17817163 COC(=O)c1cc(OC)c2c(c1)c1ccccc1[nH]2 COC=O)cccOC))ccc6)cccccc6[nH]9 InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3 GIKICDROPGNERQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC(=O)OC;cOC;c[nH]c IMPPAT3_PHYID012813 CID_10432278 Murrastifoline F murrastifoline f|Murrastifoline F CID_10432278 CHEBI:169887 ZINC000014611150 COc1cc(C)cc2c1n(c1c(C)cc(c3c1c1ccccc1[nH]3)OC)c1c2cccc1 COcccC)ccc6nccC)cccc6cccccc6[nH]9)))))))))OC))))))cc5cccc6 InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3 OBQIZMYFDVTSTF-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC(C3C4CCCCC4C4CCCCC43)C12 C1CCC2C(C1)NC1CCCC(N3C4CCCCC4C4CCCCC43)C12 c1ccc2c(c1)[nH]c1cccc(-n3c4ccccc4c4ccccc43)c12 cOC;c-n(c)c;c[nH]c IMPPAT3_PHYID012814 CID_102219164 Murrayacinine murrayacinine|Murrayacinine CID_102219164 CHEBI:168925 O=Cc1cc2c(c3c1OC(C)(CCC=C(C)C)C=C3)[nH]c1c2cccc1 O=Ccccccc6OCC)CCC=CC)C)))))C=C6))))))[nH]cc5cccc6 InChI=1S/C23H23NO2/c1-15(2)7-6-11-23(3)12-10-18-21-19(13-16(14-25)22(18)26-23)17-8-4-5-9-20(17)24-21/h4-5,7-10,12-14,24H,6,11H2,1-3H3 VEZSSHVWEILOAM-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cC=O;cOC;CC=C(C)C;cC=CC;c[nH]c IMPPAT3_PHYID012815 CID_9975970 Murrayanol murrayanol|Murrayanol CID_9975970 CHEBI:174857 ZINC000015206004 MolPort-039-338-862 COc1cc2[nH]c3c(c2cc1C)ccc(c3C/C=C(/CCC=C(C)C)\C)O COccc[nH]ccc5cc9C))))cccc6C/C=C/CCC=CC)C)))))\C)))))O InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+ RTEIBQDXHHQYRJ-CXUHLZMHSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c;C/C=C(/C)C;CC=C(C)C;cO IMPPAT3_PHYID012816 CID_180314 Murrayazolinol murrayazolinol|Murrayazolinol CID_180314 Cc1cc2c3ccccc3n3c2c2c1OC1(C)CC2C(C3(C)C)CC1O Cccccccccc6nc9cc%13OCC)CC6CC%10C)C))CC6O InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3 SIYXICWJEWHFMI-UHFFFAOYSA-N C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4 C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4 c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3 CO;cn(c)C;cOC IMPPAT3_PHYID012817 CID_14133592 7-(1,1-Dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one 3-(1,1-dimethylallyl)-xanthyletin|3-(1',1'-dimethylallyl)-8-(3',3'-dimethylallyl)-xanthyletin CID_14133592 CHEMBL3596581 ZINC000015119414 C=CC(c1cc2cc3C=CC(Oc3cc2oc1=O)(C)C)(C)C C=CCcccccC=CCOc6cc%10oc%14=O)))))))C)C)))))))))C)C InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3 DWYNSYAYGXNRPD-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC=C3 C=CC;cC=CC;cOC;coc;c=O IMPPAT3_PHYID012818 CID_15317 1-Allyl-2-methylbenzene 1-methyl-2-(2-propenyl)-benzene CID_15317 ZINC000001699435 SCHEMBL87998 MolPort-001-756-683 C=CCc1ccccc1C C=CCcccccc6C InChI=1S/C10H12/c1-3-6-10-8-5-4-7-9(10)2/h3-5,7-8H,1,6H2,2H3 SVIHJJUMPAUQNO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC IMPPAT3_PHYID012819 CID_76552389 Hexenyl 2-methylbutanoate hexenyl-2-methyl butanoate CID_76552389 CCCCC=COC(=O)C(CC)C CCCCC=COC=O)CCC))C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h8-10H,4-7H2,1-3H3 UYOWSPACKJLYKD-UHFFFAOYSA-N CC=COC(C)=O IMPPAT3_PHYID012820 CID_7758 Sec-butyl acetate sec-butyl acetate|2-butyl acetate CID_7758 UVH2QII6CG SCHEMBL26183 CCC(OC(=O)C)C CCCOC=O)C)))C InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 DCKVNWZUADLDEH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012821 CID_14015996 Hept-1-EN-2-OL 1-hepten-2-ol CID_14015996 SCHEMBL1908236 CCCCCC(=C)O CCCCCC=C)O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h8H,2-6H2,1H3 XXYOEHRZCDHOOF-UHFFFAOYSA-N C=C(C)O IMPPAT3_PHYID012822 CID_86751 2,6-Dimethyloctan-2-ol tetrahydromyrcenol CID_86751 CHEMBL3188990 EKV1VX27WR SCHEMBL112618 MolPort-002-507-360 CCC(CCCC(O)(C)C)C CCCCCCCO)C)C)))))C InChI=1S/C10H22O/c1-5-9(2)7-6-8-10(3,4)11/h9,11H,5-8H2,1-4H3 WRFXXJKURVTLSY-UHFFFAOYSA-N CO IMPPAT3_PHYID012823 CID_39801 9-Decenyl acetate 9-decenyl acetate|9-decen-1-yl acetate CID_39801 CHEMBL3185404 ZINC000002005649 I999R8F793 SCHEMBL585734 C=CCCCCCCCCOC(=O)C C=CCCCCCCCCOC=O)C InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-11H2,2H3 PIQXMYAEJSMANF-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID012824 CID_101604 Nopyl acetate nopyl acetate CID_101604 CHEMBL257347 SCHEMBL132597 MolPort-002-568-054 CC(=O)OCCC1=CCC2CC1C2(C)C CC=O)OCCC=CCCCC6C4C)C InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 AWNOGHRWORTNEI-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID012825 CID_69389 3-Buten-1-ol 3-butenol CID_69389 ZINC000001530356 3DB2KRM1I9 SCHEMBL1836 MolPort-003-927-454 OCCC=C OCCC=C InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2 ZSPTYLOMNJNZNG-UHFFFAOYSA-N CO;C=CC IMPPAT3_PHYID012826 CID_5315364 Bicyclomahanimbine bicyclomahanimbine CID_5315364 Cc1cc2c3ccccc3[nH]c2c2c1OC1(C)CCC3C1C2C3(C)C Cccccccccc6[nH]c9cc%13OCC)CCCC5C9C4C)C InChI=1S/C23H25NO/c1-12-11-14-13-7-5-6-8-16(13)24-20(14)17-19-18-15(22(19,2)3)9-10-23(18,4)25-21(12)17/h5-8,11,15,18-19,24H,9-10H2,1-4H3 CUSONBTUCOAEMV-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC4CC(C34)C21 C1CCC2C(C1)NC1C2CCC2OC3CCC4CC(C43)C21 c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCC2CC3C21 c[nH]c;cOC IMPPAT3_PHYID012827 CID_131750980 Mahanimbinine mahanimbinine CID_131750980 Cc1cc2c(c3c1OC(C)(CCCC(O)(C)C)C=C3)[nH]c1c2cccc1 Ccccccc6OCC)CCCCO)C)C)))))C=C6))))))[nH]cc5cccc6 InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3 ZMSFODUWJLWJOE-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;CO;cC=CC;c[nH]c IMPPAT3_PHYID012828 CID_86242003 Mukonicine mukonicine CID_86242003 ZINC000015257211 COc1cc(OC)cc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)C)C COcccOC))ccc6[nH]cc5cccc6C=CCO6)C)C))))))C InChI=1S/C20H21NO3/c1-11-8-14-15-9-12(22-4)10-16(23-5)18(15)21-17(14)13-6-7-20(2,3)24-19(11)13/h6-10,21H,1-5H3 APZRRMFSHXMDTQ-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cOC;c[nH]c;cC=CC IMPPAT3_PHYID012829 CID_101856126 Murrayazolinine murrayazolinine CID_101856126 Cc1cc2c(c3c1OC1(C)CCC(C3C1)C(O)(C)C)[nH]c1c2cccc1 Ccccccc6OCC)CCCC8C6))CO)C)C)))))))))[nH]cc5cccc6 InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,26-21(13)19)10-9-17(16)22(2,3)25/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3 VAFPWCIGDGFJNB-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCCC(C3)C21 C1CC2CC(C1)C1C(CCC3C4CCCCC4NC31)O2 c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCCC3C1 CO;c[nH]c;cOC IMPPAT3_PHYID012830 CID_10058925 3-Methyl-9H-carbazole-9-carbaldehyde 9-formyl-3-methylcarbazole CID_10058925 ZINC000014590817 O=Cn1c2ccc(cc2c2c1cccc2)C O=Cncccccc6cc9cccc6))))))))C InChI=1S/C14H11NO/c1-10-6-7-14-12(8-10)11-4-2-3-5-13(11)15(14)9-16/h2-9H,1H3 ODQBPNZNDIOBFN-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cn(C=O)c IMPPAT3_PHYID012831 CID_375143 Curryangine curryangin CID_375143 CHEMBL1971508 Cc1cc2c3ccccc3n3c2c2c1OC1(C)CCC(C2C1)C3(C)C Cccccccccc6nc9cc%13OCC)CCCC8C6))C%10C)C InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3 YPSWCORASQDCJM-UHFFFAOYSA-N C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4 C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4 c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3 cn(c)C;cOC IMPPAT3_PHYID012832 CID_11264975 Koeniginequinone A koeniginequinone a CID_11264975 CHEMBL496241 CHEBI:173738 COc1ccc2c(c1)[nH]c1c2C(=O)C(=CC1=O)C COcccccc6)[nH]cc5C=O)C=CC6=O)))C InChI=1S/C14H11NO3/c1-7-5-11(16)13-12(14(7)17)9-4-3-8(18-2)6-10(9)15-13/h3-6,15H,1-2H3 FBXPHUZRLGTRFW-UHFFFAOYSA-N CC1CCC(C)C2C1CC1CCCCC12 OC1CCC(O)C2C3CCCCC3NC12 O=C1C=CC(=O)c2c1[nH]c1ccccc21 cOC;c[nH]c;CC1=CC(=O)ccC1=O IMPPAT3_PHYID012833 CID_11184822 Koeniginequinone B koeniginequinone b CID_11184822 CHEMBL4575424 ZINC000038340569 SCHEMBL17817043 COc1cc2[nH]c3c(c2cc1OC)C(=O)C(=CC3=O)C COccc[nH]ccc5cc9OC)))))C=O)C=CC6=O)))C InChI=1S/C15H13NO4/c1-7-4-10(17)14-13(15(7)18)8-5-11(19-2)12(20-3)6-9(8)16-14/h4-6,16H,1-3H3 NIRRSVHUEHTZSM-UHFFFAOYSA-N CC1CCC(C)C2C1CC1CCCCC12 OC1CCC(O)C2C3CCCCC3NC12 O=C1C=CC(=O)c2c1[nH]c1ccccc21 cOC;c[nH]c;CC1=CC(=O)ccC1=O IMPPAT3_PHYID012834 CID_73086673 Murrayenol murrayenol CID_73086673 CHEBI:169189 OC1OC(CC1C1CCC2(C1(C)CCC1C2=CCC2C1(C)C=CC(C2(C)C)O)C)C1OC1(C)C OCOCCC5CCCCC5C)CCCC6=CCCC6C)C=CCC6C)C))O)))))))))))))C)))))))COC3C)C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3 IXMBCIFWOAKVNY-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21 C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21 C1=CC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)CC1 COC(O)C;CC=C(C)C;CC=CC;CO;CC1OC1(C)C IMPPAT3_PHYID012835 CID_8047 Butyl myristate butyl myristate CID_8047 CHEMBL206900 ZINC000043523929 O061W4C37H SCHEMBL43540 MolPort-006-110-648 CCCCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCCCC=O)OCCCC InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h3-17H2,1-2H3 DHAZIUXMHRHVMP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012836 CID_88254595 (Z)-hex-3-en-1-ol;(Z)-hex-4-en-1-ol z-hex-3-en-1-ol CID_88254595 SCHEMBL8145496 OCC/C=C\CC.C/C=C\CCCO OCC/C=C\CC.C/C=C\CCCO InChI=1S/2C6H12O/c2*1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3;2-3,7H,4-6H2,1H3/b4-3-;3-2- RKRUWQOCWAOLOL-DLEFDPBHSA-N CO;C/C=C\C IMPPAT3_PHYID012837 CID_140750 2-Octyn-1-ol 2-octyn-1-ol CID_140750 ZINC000001737432 SCHEMBL329713 MolPort-001-787-196 CCCCCC#CCO CCCCCC#CCO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3 TTWYFVOMGMBZCF-UHFFFAOYSA-N CO;CC#CC IMPPAT3_PHYID012838 CID_557 1-Methylpyrrolidine-2-carboxylic acid 1-methylpyrrolidine-2-carboxylic acid CID_557 SCHEMBL145545 MolPort-008-511-963 CN1CCCC1C(=O)O CNCCCC5C=O)O InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9) CWLQUGTUXBXTLF-UHFFFAOYSA-N C1CCCC1 C1CCNC1 C1CCNC1 CC(=O)O;CN(C)C IMPPAT3_PHYID012839 CID_131752937 Clausenatine A mukoenine b CID_131752937 ZINC000014610478 O=Cc1cc2c(c(c1O)C/C=C(\CCC=C(C)C)/C)[nH]c1c2cccc1 O=Ccccccc6O))C/C=C\CCC=CC)C)))))/C)))))[nH]cc5cccc6 InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11- HYKYGURKMDNXGG-WJDWOHSUSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cC=O;cO;C/C=C(\C)C;CC=C(C)C;c[nH]c IMPPAT3_PHYID012840 CID_10085008 Murrayamine A mukoenine c CID_10085008 CHEBI:173988 ZINC000015257187 Oc1ccc2c(c1)[nH]c1c2cc(c2c1C=CC(O2)(C)C)C Occcccc6)[nH]cc5cccc6C=CCO6)C)C))))))C InChI=1S/C18H17NO2/c1-10-8-14-12-5-4-11(20)9-15(12)19-16(14)13-6-7-18(2,3)21-17(10)13/h4-9,19-20H,1-3H3 RIEXGJSQJLHVLX-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C3CCCOC3CCC21 C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 cO;c[nH]c;cC=CC;cOC IMPPAT3_PHYID012841 CID_59053143 1,2,8-Trimethoxy-6-methyl-9H-carbazole murrayastine CID_59053143 CHEMBL4076427 ZINC000014822167 COc1ccc2c(c1OC)[nH]c1c2cc(cc1OC)C COcccccc6OC)))[nH]cc5cccc6OC))))C InChI=1S/C16H17NO3/c1-9-7-11-10-5-6-12(18-2)16(20-4)15(10)17-14(11)13(8-9)19-3/h5-8,17H,1-4H3 OLQWUZUMRBBFFC-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CCCCC12 c1ccc2c(c1)[nH]c1ccccc12 cOC;c[nH]c IMPPAT3_PHYID012842 CID_71447337 10-Bromo-5,12-dihydroindolo[2,3-g]carbazole-2,3-diol asteropusazole a|bis-indole alkaloid CID_71447337 CHEMBL2431343 Brc1ccc2c(c1)[nH]c1c2ccc2c1c1cc(O)c(cc1[nH]2)O Brcccccc6)[nH]cc5cccc6cccO)ccc6[nH]9)))O InChI=1S/C18H11BrN2O2/c19-8-1-2-9-10-3-4-12-17(18(10)21-13(9)5-8)11-6-15(22)16(23)7-14(11)20-12/h1-7,20-23H TYGUTURXHKSOBP-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCCCC3C21 C1CCC2C(C1)NC1C2CCC2NC3CCCCC3C21 c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21 cBr;c[nH]c;cO IMPPAT3_PHYID012843 CID_54598332 Mexolide mexolide|Mexolide CID_54598332 COc1cc(OC)c2c(c1/C=C\C1(C)CCC(=CC1c1c(OC)cc(c3c1oc(=O)cc3)OC)C)oc(=O)cc2 COcccOC))ccc6/C=C\CC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC))))))))C))))))))oc=O)cc6 InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12- CAOMNZCNDRTZRQ-OWBHPGMISA-N CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 cOC;coc;c=O;c/C=C\C;CC=C(C)C IMPPAT3_PHYID012844 CID_183084 8-(1-Chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxycoumarin chloculol CID_183084 COc1ccc2c(c1C(C(C(=C)C)O)Cl)oc(=O)cc2 COcccccc6CCC=C)C))O))Cl)))oc=O)cc6 InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3 HROGOCUMIJWOHN-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C;CO;CCl;coc;c=O IMPPAT3_PHYID012845 CID_13917397 cis-Dehydroosthol cis-dehydroosthol CID_13917397 ZINC000101379579 MolPort-039-338-277 COc1ccc2c(c1/C=C\C(=C)C)oc(=O)cc2 COcccccc6/C=C\C=C)C)))))oc=O)cc6 InChI=1S/C15H14O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-9H,1H2,2-3H3/b7-4- PJCYDTKNZVGNGP-DAXSKMNVSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c/C=C\C(=C)C;coc;c=O IMPPAT3_PHYID012846 CID_101603220 Colensenone colensenone CID_101603220 ZINC000015169855 C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CC(=O)C1(C)C C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CC=O)C5C)C InChI=1S/C19H30O2/c1-7-17(4)10-8-14-18(5)12-15(20)16(2,3)13(18)9-11-19(14,6)21-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17-,18-,19+/m0/s1 FJWOJBDVJXUBLL-AQQQZIQISA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2CCC3OCCCC3C2C1 O=C1CC2CCC3OCCCC3C2C1 C=CC;COC;CC(=O)C IMPPAT3_PHYID012847 CID_176911 Coumurrayin coumurrayin CID_176911 CHEMBL3235998 ZINC000005158947 SCHEMBL16341040 MolPort-035-705-770 COc1cc(OC)c2c(c1CC=C(C)C)oc(=O)cc2 COcccOC))ccc6CC=CC)C)))))oc=O)cc6 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3 CPXPWRXPEOMRNV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID012848 CID_118987271 3-Epicyclolaudenol Cyclolaudenol, 3-epi- CID_118987271 ZINC000031502330 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@H]C6C)C))O)))))))))))))C)))))C))))C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26+,28+,29-,30+,31-/m0/s1 IXHACUTUTOCSJE-HXYFHKJLSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID012849 CID_826073 Edulitine edulitine|Edulitine CID_826073 CHEMBL256497 ZINC000000345844 SCHEMBL3188973 COc1cccc2c1[nH]c(=O)cc2OC COcccccc6[nH]c=O)cc6OC InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) HPPSTURWGYFXQN-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 c[nH]c;cOC;c=O IMPPAT3_PHYID012850 CID_389000 Exoticin exoticin CID_389000 ZINC000001649869 SCHEMBL8418523 MolPort-009-015-209 COc1c(OC)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC COccOC))cccc6OC))))coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3 XOMNGQLSQXRGSF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID012851 CID_821399 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one mexoticin|Mexoticin|mexoticin [5,7-dimethoxy-8-(2',3'-dihydroxy-3'-methylbutyl)-coumarin]|isomexoticin|Isomexoticin CID_821399 ZINC000000338233 MolPort-044-723-214 COc1cc(OC)c2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2 COcccOC))ccc6C[C@@H]CO)C)C))O))))oc=O)cc6 InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1 JVCJUTNJQMKKCK-ZDUSSCGKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CO;coc;c=O IMPPAT3_PHYID012852 CID_13917402 Isomurralonginol acetate isomurralonginol acetate CID_13917402 MolPort-039-142-063 COc1ccc2c(c1C(C(=C)C)COC(=O)C)oc(=O)cc2 COcccccc6CC=C)C))COC=O)C))))))oc=O)cc6 InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3 KJRYZFDEVYMOEY-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C;COC(C)=O;coc;c=O IMPPAT3_PHYID012853 CID_45359775 Isomurralonginol isovalerate isomurralonginol isovalerate|Isomurralonginol isovalerate CID_45359775 COc1ccc2c(c1C(C(=C)C)COC(=O)CC(C)C)oc(=O)cc2 COcccccc6CC=C)C))COC=O)CCC)C))))))))oc=O)cc6 InChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3 CSGAUVGJICYHPH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C;COC(C)=O;coc;c=O IMPPAT3_PHYID012854 CHEMSPIDER_4478147 Murranganon Murpaniculol|Murranganon COc1ccc2c(c1C(C(=O)C(C)C)O)oc(=O)cc2 COcccccc6CC=O)CC)C)))O)))oc=O)cc6 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3 QPXQLCIYAJVXPH-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC(C)=O;CO;coc;c=O IMPPAT3_PHYID012855 CID_14102500 Murracarpin murracarpin|Murracarpin CID_14102500 ZINC000014611105 CO[C@@H](c1c(OC)ccc2c1oc(=O)cc2)[C@@H](C(=C)C)O CO[C@@H]ccOC))cccc6oc=O)cc6))))))))))[C@@H]C=C)C))O InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3/t14-,16+/m1/s1 DBPWCIPDCMVUFT-ZBFHGGJFSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 COC;cOC;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID012856 CHEMSPIDER_4476615 Murrangatin acetate Murrangatin acetate COc1ccc2c(c1C(C(=O)C(C)C)OC(=O)C)oc(=O)cc2 COcccccc6CC=O)CC)C)))OC=O)C)))))oc=O)cc6 InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3 VLHOVPZUSXEINR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC(C)=O;COC(C)=O;coc;c=O IMPPAT3_PHYID012857 CHEMSPIDER_4478499 Murrangatin isovalerate Murrangatin isovalerate COc1ccc2c(c1C(C(=O)C(C)C)OC(=O)CC(C)C)oc(=O)cc2 COcccccc6CC=O)CC)C)))OC=O)CCC)C)))))))oc=O)cc6 InChI=1S/C20H24O6/c1-11(2)10-16(22)26-20(18(23)12(3)4)17-14(24-5)8-6-13-7-9-15(21)25-19(13)17/h6-9,11-12,20H,10H2,1-5H3 OBHRYPZHQYYDFI-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC(C)=O;COC(C)=O;coc;c=O IMPPAT3_PHYID012858 CHEMSPIDER_4478151 Murraxonin Murraxonin COc1c(O)oc2c1cc(/C=C/C(=O)C)cc2 COccO)occ5cc/C=C/C=O)C))))cc6 InChI=1S/C13H12O4/c1-8(14)3-4-9-5-6-11-10(7-9)12(16-2)13(15)17-11/h3-7,15H,1-2H3/b4-3+ NGLQPPQDBIMYKL-ONEGZZNKSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 cOC;cO;coc;c/C=C/C(C)=O IMPPAT3_PHYID012859 CID_11977126 Murrayacarine murrayacarine|Murrayacarine CID_11977126 COC(=O)/C(=C\C(=O)c1c[nH]c2c1cccc2)/C COC=O)/C=C\C=O)cc[nH]cc5cccc6)))))))))))/C InChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7- DOTJZAALWJYBRD-CLFYSBASSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC(=O)/C=C(/C)C(=O)OC;c[nH]c IMPPAT3_PHYID012860 CID_13917412 Murrayatin murrayatin|2'-isovaleryloxy-3'-hydroxy-3'-methylbutenyl(murrayatin)|2'-isovaleryloxy-3'-hydroxy-3'-methylbutenyl(murrayatin)|Murrayatin CID_13917412 ZINC000013334685 COc1ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)CC(C)C)oc(=O)cc2 COcccccc6C[C@@H]CO)C)C))OC=O)CCC)C))))))))oc=O)cc6 InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3/t16-/m0/s1 XAKVHDMPRFGESG-INIZCTEOSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CO;CC(=O)OC;coc;c=O IMPPAT3_PHYID012861 CID_5319964 Murrayone murrayone|Murrayone|murrayone [7-methoxy-8-(3-butenyl-3-methyl-2-oxo)coumarin] CID_5319964 ZINC000013374379 MolPort-020-005-752 COc1ccc2c(c1CC(=O)C(=C)C)oc(=O)cc2 COcccccc6CC=O)C=C)C)))))oc=O)cc6 InChI=1S/C15H14O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7H,1,8H2,2-3H3 IISMOXLSZASLDD-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;C=C(C)C(C)=O;coc;c=O IMPPAT3_PHYID012862 CID_14166403 Methyl (2r)-4-(1h-indol-3-yl)-2-methylbutanoate paniculidine a CID_14166403 ZINC000014517491 MolPort-035-705-642 COC(=O)[C@@H](CCc1c[nH]c2c1cccc2)C COC=O)[C@@H]CCcc[nH]cc5cccc6)))))))))))C InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m1/s1 OSINFMIOMWBGDS-SNVBAGLBSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 COC(C)=O;c[nH]c IMPPAT3_PHYID012863 CID_14070748 (2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol paniculidine b|Paniculidine B|paniculidines b CID_14070748 ZINC000014517484 MolPort-035-705-646 OC[C@@H](CCc1cn(c2c1cccc2)OC)C OC[C@@H]CCccncc5cccc6))))))OC)))))))C InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1 FGYVMFMFZWJGDY-LLVKDONJSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CO;cn(OC)c IMPPAT3_PHYID012864 CID_11264158 Paniculidine C paniculidine c|paniculidines c CID_11264158 OCC(CCc1c[nH]c2c1cccc2)C OCCCCcc[nH]cc5cccc6)))))))))))C InChI=1S/C13H17NO/c1-10(9-15)6-7-11-8-14-13-5-3-2-4-12(11)13/h2-5,8,10,14-15H,6-7,9H2,1H3 OJDRKMFRRDQIRV-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CO;c[nH]c IMPPAT3_PHYID012865 CID_73656901 6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione semi-alpha-carotenone CID_73656901 CC(=CC=CC=C(C=CC=C(C=CC1C(=CCCC1(C)C)C)C)C)C=CC=C(C=CC(=O)C(CCCC(=O)C)(C)C)C CC=CC=CC=CC=CC=CC=CCC=CCCC6C)C)))))C)))))C)))))C))))))C=CC=CC=CC=O)CCCCC=O)C)))))C)C)))))C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3 OPGDFUSKKYCZKS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O;CC=C(C)C;CC(C)=O IMPPAT3_PHYID012866 CID_12315527 8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one sibiricin|Sibiricin CID_12315527 ZINC000014708565 MolPort-035-705-775 COc1cc(OC)c2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2 COcccOC))ccc6C[C@@H]OC3C)C))))))oc=O)cc6 InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-12(19-4)8-11(18-3)9-5-6-14(17)20-15(9)10/h5-6,8,13H,7H2,1-4H3/t13-/m0/s1 UOEQXGRDVIMHFZ-ZDUSSCGKSA-N CC1CCC2CCCC(CC3CC3)C2C1 OC1CCC2CCCC(CC3CO3)C2O1 O=c1ccc2cccc(CC3CO3)c2o1 cOC;C[C@@H]1OC1(C)C;coc;c=O IMPPAT3_PHYID012867 CID_5319451 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one yuehgesin c|Yuehgesin C CID_5319451 MolPort-023-298-874 CCOC(C(Cc1c(OC)ccc2c1oc(=O)cc2)O)(C)C CCOCCCccOC))cccc6oc=O)cc6)))))))))))O))C)C InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3 ZEJUDJOXRYEYKX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 COC;cOC;coc;c=O;CO IMPPAT3_PHYID012868 CID_91748903 Muurola-4(14),5-diene muurola-4(14),5-diene CID_91748903 C=C1CCC2C(=C1)[C@H](CCC2C)C(C)C C=CCCCC=C6)[C@H]CCC6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12?,13-,14?/m1/s1 RNDFUOKDULDZPR-ROKHWSDSSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1C=C2CCCCC2CC1 C=C(C)C=C(C)C IMPPAT3_PHYID012869 CID_91749707 Isogermacrene isogermacrene CID_91749707 C/C/1=C\[C@@H](CCC/C(=C/CC1)/C)C(=C)C C/C=C\[C@@H]CCC/C=C/CC\%10)))/C)))))C=C)C InChI=1S/C15H24/c1-12(2)15-10-6-8-13(3)7-5-9-14(4)11-15/h7,11,15H,1,5-6,8-10H2,2-4H3/b13-7+,14-11+/t15-/m1/s1 YSOYXLPARMWZFY-GFIAIGKSSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 C/C(=C\C)C;C/C=C(\C)C;C=C(C)C IMPPAT3_PHYID012870 CID_11023516 Methyl pimarate methyl pimarate CID_11023516 ZINC000111333372 86E2ZX520X COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@](CC[C@H]21)(C)C=C)C COC=O)[C@]C)CCC[C@][C@H]6CCC=C[C@]CC[C@H]%106)))C)C=C))))))))C InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17+,19+,20+,21+/m0/s1 BGCXKCIPDDNDEV-MIGBRYPXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 COC(C)=O;CC(=CC)C;C=CC IMPPAT3_PHYID012871 CID_101324894 Exozoline exozoline|Exozoline|Exozoline CID_101324894 CC(C1CCC2(CC1c1c(O2)c(C)cc2c1[nH]c1c2cccc1)C)C CCCCCCCC6ccO6)cC)ccc6[nH]cc5cccc6)))))))))))))))C)))))C InChI=1S/C23H27NO/c1-13(2)15-9-10-23(4)12-18(15)20-21-17(11-14(3)22(20)25-23)16-7-5-6-8-19(16)24-21/h5-8,11,13,15,18,24H,9-10,12H2,1-4H3 GERWGWCJTWPXEG-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCCC(C3)C21 C1CC2CC(C1)C1C(CCC3C4CCCCC4NC31)O2 c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCCC3C1 c[nH]c;cOC IMPPAT3_PHYID012872 CID_62332 Phenethyl salicylate phenylethyl salicylate CID_62332 CHEMBL3730787 CHEBI:173744 ZINC000000397608 6LDP0U8UB0 SCHEMBL112400 MolPort-001-797-721 O=C(c1ccccc1O)OCCc1ccccc1 O=Ccccccc6O)))))))OCCcccccc6 InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2 YNMSDIQQNIRGDP-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(OCCC1CCCCC1)C1CCCCC1 O=C(OCCc1ccccc1)c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID012873 CID_519756 Phenyl isobutyrate phenyl isobutyrate CID_519756 ZINC000000402171 SCHEMBL514357 MolPort-003-922-565 CC(C(=O)Oc1ccccc1)C CCC=O)Occcccc6))))))))C InChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3 PIZOACXKIKXRDJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID012874 CID_11127403 alpha-Zingiberene alpha-zingiberene|ent-zingiberene|α-zingiberne|alpha-zingiberene CID_11127403 CHEMBL479020 CHEBI:583099 ZINC000044431718 CC(=CCC[C@H]([C@@H]1CC=C(C=C1)C)C)C CC=CCC[C@H][C@@H]CC=CC=C6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1 KKOXKGNSUHTUBV-CABCVRRESA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC=C(C)C;CC1=CCCC=C1 IMPPAT3_PHYID012875 CID_131752519 beta-Carotenone β-carotenone CID_131752519 ZINC000085882899 C/C(=C/C=C\C=C(\C=C\C=C(\C=C\C(=O)C(CCCC(=O)C)(C)C)/C)/C)/C=C/C=C(/C=C\C(=O)C(CCCC(=O)C)(C)C)\C C/C=C/C=C\C=C\C=C\C=C\C=C\C=O)CCCCC=O)C)))))C)C)))))/C)))))/C))))))/C=C/C=C/C=C\C=O)CCCCC=O)C)))))C)C)))))\C InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25-,28-26+,31-17-,32-18+,33-21+,34-22+ UQKVQNUNGXYNOJ-KQXPAGOKSA-N CC(=O)/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C(C)=O;CC(C)=O IMPPAT3_PHYID012876 CID_14409605 Semi-beta-carotenone semi-beta-carotenone|semi-α- and β-carotenone CID_14409605 CHEBI:53215 ZINC000064633400 SCHEMBL39383 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C C/C=C\C=C\C=C\C=C\C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)CCCCC=O)C)))))C)C)))))\C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ PDBIWYOLPQXSTF-JLTXGRSLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=C(C)C)C;CC(C)=O IMPPAT3_PHYID012877 CID_5318050 Hibiscetin heptamethyl ether hibiscetin heptamethyl ether CID_5318050 ZINC000002585423 SCHEMBL16894627 MolPort-005-945-034 COc1cc(cc(c1OC)OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC COcccccc6OC)))OC))))coccOC))cOC))ccc6c=O)c%10OC)))))OC InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3 AFQWYRUBZJYCIF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID012878 CHEMSPIDER_4477152 8-Isopentenyllimettin 8-isopentenyllimettin|8-isopentenyllimettin COc1cc(OC)c2c(c1/C=C\C(C)C)oc(=O)cc2 COcccOC))ccc6/C=C\CC)C)))))oc=O)cc6 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5- FFNZQIVNQOWUPG-WAYWQWQTSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c/C=C\C;coc;c=O IMPPAT3_PHYID012879 CID_13917413 Sibiricol sibiricol|Sibiricol CID_13917413 COc1cc(O)c2c(c1CC=C(C)C)oc(=O)cc2 COcccO)ccc6CC=CC)C)))))oc=O)cc6 InChI=1S/C15H16O4/c1-9(2)4-5-11-13(18-3)8-12(16)10-6-7-14(17)19-15(10)11/h4,6-8,16H,5H2,1-3H3 MKGYIKJRURRPKS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID012880 CID_131752422 Musabalbisiane A musabalbisiane a|Musabalbisiane A CID_131752422 CHEBI:169153 ZINC000095619969 OC[C@@H]1C[C@@H](O)[C@]2([C@]([C@]31C[C@H](O[C@H]3O)c1cocc1)(C=O)CC[C@H]([C@@]2(CC(=O)O)C(=O)O)O)C=O OC[C@@H]C[C@@H]O)[C@][C@][C@@]6C[C@H]O[C@H]5O)))ccocc5))))))))C=O))CC[C@H][C@@]6CC=O)O)))C=O)O)))O)))))C=O InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1 OCCSGWHBAQZQOW-ZUKDTQBBSA-N C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1 C1CCC2C(C1)CCCC21COC(C2CCOC2)C1 c1cc(C2CC3(CCCC4CCCCC43)CO2)co1 CO;CC=O;CO[C@@H](O)C;coc;CC(=O)O IMPPAT3_PHYID012881 CID_131752423 Musabalbisiane B musabalbisiane b|Musabalbisiane B CID_131752423 ZINC000095619970 OC[C@@H]1C[C@@H](O)[C@]2([C@]([C@]31C[C@H](O[C@H]3O)c1cocc1)(CO)CC[C@H]([C@]2(C=O)CC(=O)O)O)C(=O)O OC[C@@H]C[C@@H]O)[C@][C@][C@@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))CC[C@H][C@]6C=O))CC=O)O))))O)))))C=O)O InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1 DGMXGJQMPUKDQN-VLGBJMDQSA-N C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1 C1CCC2C(C1)CCCC21COC(C2CCOC2)C1 c1cc(C2CC3(CCCC4CCCCC43)CO2)co1 CO;CC(=O)O;CO[C@@H](O)C;coc;CC=O IMPPAT3_PHYID012882 CID_131752424 Musabalbisiane C musabalbisiane c|Musabalbisiane C CID_131752424 ZINC000095619971 C/C=C(/C(=O)O[C@@H]1CC[C@]2([C@]([C@@]1(CO)CC(=O)O)(CO)[C@H](O)C[C@H]([C@@]12C[C@H](O[C@H]1O)c1cocc1)CO)CO)\C C/C=C/C=O)O[C@@H]CC[C@][C@][C@@]6CO))CC=O)O))))CO))[C@H]O)C[C@H][C@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))))))CO))))))))\C InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 CPJNTZBFGMGXON-DFBMNNFESA-N C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1 C1CCC2C(C1)CCCC21COC(C2CCOC2)C1 c1cc(C2CC3(CCCC4CCCCC43)CO2)co1 coc;C/C=C(\C)C(=O)OC;CO;CC(=O)O;CO[C@@H](O)C IMPPAT3_PHYID012883 CID_127197 Sitoindoside IV sitoindoside iv|Sitoindoside IV|sitoindoside 4|sitoindosides iv CID_127197 CCCCCCCCCCCCCCCC(=O)OC1C(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CCC4C(CCC(C(C)C)CC)C)C)C3)C)C(C(C2O)O)O)C(O)C(C(C1O)O)O CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))C))))))CCC6O))O))O)))))))CO)CCC6O))O))O InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3 IWPRSBXDWFAINE-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)CC1 C1=C2CC(OC3CCCC(COC4CCCCC4)O3)CCC2C2CCC3CCCC3C2C1 CO;COC(C)=O;COC;CC=C(C)C;COC(OC)C IMPPAT3_PHYID012884 CID_91886690 (1S,3R,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one cyclomusalenone|Cyclomusalenone|cyclomusalenone CID_91886690 ZINC000096023924 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@H]2C)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@H]6C))))))))))))))C)))))C))))C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,26-,27+,28-,29+,30-/m0/s1 RCXORQWZHHYMBR-WMHPZHBYSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID012885 CID_243670 2-Hexanol butanoate hexan-2-yl butanoate CID_243670 SCHEMBL10900230 CCCCC(OC(=O)CCC)C CCCCCOC=O)CCC)))))C InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3 LRUMZDICEGQZIB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012886 CID_6438482 Sitoindoside II sitoindoside ii|sitoindosides ii CID_6438482 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O CCCCCCCC/C=C\CCCCCCCC=O)OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@@H]CC)C))CC)))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39+,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 MEEONOMPSMYAQO-JXJRCNQOSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 C/C=C\C;COC(C)=O;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID012887 CID_9832350 Sitoindoside I sitoindoside i|sterylac-ylglucosides-sitoindoside i|stioindoside i|Sitoindoside I|sitoindosides i CID_9832350 CHEMBL4452244 CHEBI:67595 ZINC000095876436 MolPort-035-706-296 CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O CCCCCCCCCCCCCCCC=O)OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1 JCLYMCVRBRHEHI-TWDDPRSNSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 COC(C)=O;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID012888 CID_44423599 24-Methylenepollinastanone 24-methylenepollinastanone CID_44423599 CHEMBL226241 ZINC000013546960 O=C1CC[C@]23[C@H](C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C O=CCC[C@@][C@H]C6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-22,24-25H,3,7-18H2,1-2,4-6H3/t21-,22+,24-,25+,26-,27+,28-,29+/m1/s1 KPHSEIXOJZXLJE-UCWKWJRUSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID012889 CID_102121397 (1S,3R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one 28-norcyclomusalenone CID_102121397 ZINC000255272306 O=C1CC[C@]23[C@H](C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C O=CCC[C@@][C@H]C6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@H]C=C)C))C))))C))))))C InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-22,24-25H,1,7-18H2,2-6H3/t20-,21+,22-,24+,25-,26+,27-,28+,29-/m0/s1 UWHKELQKZGZXIE-MHERODDWSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID012890 CID_44423592 3-epi-Cyclomusalenol 3-epicyclomusalenol CID_44423592 CHEMBL224809 ZINC000043552924 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H]([C@H]2C)O)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@H][C@H]6C))O)))))))))))))C)))))C))))C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-26,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-/m0/s1 QCGMIFBWAQSUQY-SMDMFZACSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID012891 CID_10574364 4-Epicycloeucalenone 4-epicycloeucalenone CID_10574364 CHEMBL427441 ZINC000028646956 C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@@H]2C)C)C C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@@H]6C))))))))))))))C)))))C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22-,23-,24+,26+,27-,28+,29-,30+/m1/s1 NFRXSIOHGADFRG-RHTLGCLQSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID012892 CID_10598443 4-Epicyclomusalenone 4-epicyclomusalenone CID_10598443 CHEMBL390964 ZINC000028646961 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@@H]2C)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)[C@@H]6C))))))))))))))C)))))C))))C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,26-,27+,28-,29+,30-/m0/s1 RCXORQWZHHYMBR-QLNNECQSSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID012893 CID_8052 Isopentyl formate isoamyl formate|isopentyl formate CID_8052 CHEBI:31726 ZINC000001693578 50L53EN043 SCHEMBL93241 O=COCCC(C)C O=COCCCC)C InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 XKYICAQFSCFURC-UHFFFAOYSA-N COC=O IMPPAT3_PHYID012894 CID_5352825 (E)-Hept-4-en-2-ol hept-4-en-2-ol|(e)-4-hepten-2-ol CID_5352825 SCHEMBL1658878 CC/C=C/CC(O)C CC/C=C/CCO)C InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4+ KZUFTCBJDQXWOJ-SNAWJCMRSA-N C/C=C/C;CO IMPPAT3_PHYID012895 CID_6431043 cis-2-Hepten-4-one (z)-2-hepten-4-one CID_6431043 1RS7CN1HHP SCHEMBL6138662 CCCC(=O)/C=C\C CCCC=O)/C=C\C InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3- TXVAOITYBBWKMG-HYXAFXHYSA-N C/C=C\C(C)=O IMPPAT3_PHYID012896 CID_110740 1-Methylpentyl acetate 2-hexyl acetate CID_110740 SCHEMBL181003 CCCCC(OC(=O)C)C CCCCCOC=O)C)))C InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3 RXTNIJMLAQNTEG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012897 CID_13174 sec-Butyl butyrate sec-butyl butyrate CID_13174 CHEBI:87318 F3V310161P SCHEMBL1585214 CCCC(=O)OC(CC)C CCCC=O)OCCC))C InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3 QJHDFBAAFGELLO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012898 CID_238498 Ethyl 3-oxohexanoate ethyl 3-oxohexanoate CID_238498 CHEBI:18119 ZINC000005977893 8Q1AHG710E SCHEMBL21832 MolPort-000-881-462 CCCC(=O)CC(=O)OCC CCCC=O)CC=O)OCC InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 KQWWVLVLVYYYDT-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID012899 CID_592450 5-Methoxy-2,3-dimethylphenol 5-methoxy-2,3-dimethylphenol CID_592450 ZINC000003472101 SCHEMBL12586702 COc1cc(C)c(c(c1)O)C COcccC)ccc6)O))C InChI=1S/C9H12O2/c1-6-4-8(11-3)5-9(10)7(6)2/h4-5,10H,1-3H3 HVDFMKSCPKILEQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID012900 CID_97987 1-Methylheptyl acetate 2-octyl acetate|sec-octyl acetate CID_97987 SCHEMBL30342 MolPort-006-113-932 CCCCCCC(OC(=O)C)C CCCCCCCOC=O)C)))C InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3 SJFUDWKNZGXSLV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012901 CID_110975 Ethyl 3-hydroxyoctanoate ethyl 3-hydroxyoctanoate CID_110975 6RC31Z1JXT SCHEMBL1242948 MolPort-006-118-689 CCCCCC(CC(=O)OCC)O CCCCCCCC=O)OCC)))))O InChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3 VGWUJHSTGYCXQQ-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID012902 CID_97881 Hexanoic acid, 1-methylhexyl ester 2-heptyl hexanoate CID_97881 8KIQ67GW3S SCHEMBL9958885 CCCCCC(OC(=O)CCCCC)C CCCCCCOC=O)CCCCC)))))))C InChI=1S/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3 PPQPRIGCIRJGJH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID012903 CID_101651627 2-Hydroxy-5-(4-hydroxyphenyl)phenalen-1-one emenolone CID_101651627 ZINC000238744224 Oc1ccc(cc1)c1cc2C=C(O)C(=O)c3c2c(c1)ccc3 Occcccc6))cccC=CO)C=O)cc6cc%10)ccc6 InChI=1S/C19H12O3/c20-15-6-4-11(5-7-15)13-8-12-2-1-3-16-18(12)14(9-13)10-17(21)19(16)22/h1-10,20-21H OWLCEBLKTSXXFA-UHFFFAOYSA-N CC1CCC2CC(C3CCCCC3)CC3CCCC1C32 OC1CCC2CC(C3CCCCC3)CC3CCCC1C32 O=C1C=Cc2cc(-c3ccccc3)cc3cccc1c23 cO;cC=C(O)C(=O)c IMPPAT3_PHYID012904 CID_11471752 Hydroxyanigorufone hydroxyanigorufone CID_11471752 CHEMBL1165215 ZINC000014504316 SCHEMBL20983238 Oc1ccc(cc1)c1ccc2c3c1C(=O)C(=Cc3ccc2)O Occcccc6))cccccc6C=O)C=Cc6ccc%10)))))O InChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H HTELDEYOMOTOBI-UHFFFAOYSA-N CC1CCC2CCCC3CCC(C4CCCCC4)C1C23 OC1CCC2CCCC3CCC(C4CCCCC4)C1C23 O=C1C=Cc2cccc3ccc(-c4ccccc4)c1c23 cO;cC=C(O)C(=O)c IMPPAT3_PHYID012905 CID_2754650 Irenolone irenolone CID_2754650 CHEMBL1164175 ZINC000004293351 Oc1ccc(cc1)c1ccc2c3c1C=C(O)C(=O)c3ccc2 Occcccc6))cccccc6C=CO)C=O)c6ccc%10 InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H UQMKPTIDKHEGFW-UHFFFAOYSA-N CC1CCC2C(C3CCCCC3)CCC3CCCC1C32 OC1CCC2C(C3CCCCC3)CCC3CCCC1C32 O=C1C=Cc2c(-c3ccccc3)ccc3cccc1c23 cO;cC=C(O)C(=O)c IMPPAT3_PHYID012906 CID_101293621 (24r)-4alpha,14alpha,24-Trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol (24r)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol CID_101293621 ZINC000255287398 C[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C C[C@@H]C=C)C))CC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 ZNGUCFLTOCTQKJ-XIEKADKWSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID012907 CID_6427335 31-Norcyclolaudenol acetate 31-norcyclolaudenol CID_6427335 CC(=O)OC1CCC23[C@H](C1(C)C)CCC1C3(C2)CCC2(C1CCC2C(CCC(C(=C)C)C)C)C CC=O)OCCCC[C@H]C6C)C))CCCC6C7)CCCC6CCC5CCCCC=C)C))C))))C))))))C InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)24-11-12-25-26-13-14-27-29(6,7)28(34-23(5)33)15-16-32(27)19-31(26,32)18-17-30(24,25)8/h21-22,24-28H,1,9-19H2,2-8H3/t21?,22?,24?,25?,26?,27-,28?,30?,31?,32?/m0/s1 QIUMNCOQNZKHEF-JBRXSQPKSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 COC(C)=O;C=C(C)C IMPPAT3_PHYID012908 CID_128853 3,3',4',5,5',7-Hexahydroxyflavylium delphindin CID_128853 CHEMBL276780 CHEBI:28436 ZINC000003777403 031A4BN94T SCHEMBL22370 Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)[o+]ccc6)O))cccO)ccc6)O))O InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 JKHRCGUTYDNCLE-UHFFFAOYSA-O C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c IMPPAT3_PHYID012909 CID_3587356 Isovalerate 3-methylbutanoate CID_3587356 CHEBI:48942 CC(CC(=O)[O-])C CCCC=O)[O-])))C InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 GWYFCOCPABKNJV-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID012910 CID_5352837 cis-5-Octen-1-ol oct-5(z)-en-1-ol CID_5352837 CHEMBL3184730 CHEBI:168644 ZINC000005225126 JR85B4MH49 SCHEMBL466612 MolPort-003-960-163 OCCCC/C=C\CC OCCCC/C=C\CC InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3- VDHRTASWKDTLER-ARJAWSKDSA-N CO;C/C=C\C IMPPAT3_PHYID012911 CID_534246 2-Methoxydecalin decahydro-2-methoxynaphthalene CID_534246 SCHEMBL96511 COC1CCC2C(C1)CCCC2 COCCCCCC6)CCCC6 InChI=1S/C11H20O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h9-11H,2-8H2,1H3 VAZPVBLNVHSTHM-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 COC IMPPAT3_PHYID012912 CID_12309056 beta-Sitosterol-3-beta-d-glucoside beta-sitosterol-3-beta-d-glucoside CID_12309056 CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CCCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@@H]6CC=C[C@@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22?,24+,25-,26-,27+,28+,29-,30-,31+,32-,33-,34-,35-/m1/s1 NPJICTMALKLTFW-UBHZQOMUSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID012913 CID_161779 Myricanol myricanol|Myricanol CID_161779 CHEMBL2152654 ZINC000005998680 SCHEMBL433314 MolPort-039-052-623 COc1c2-c3cc(CC[C@@H](CCCCc(c2)c(c1OC)O)O)ccc3O COcc-cccCC[C@@H]CCCCcc%13)cc%15OC)))O)))))))O))))ccc6O InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1 SBGBAZQAEOWGFT-OAHLLOKOSA-N C1CCCC2CCCC(C2)C2CCCC(CCC1)C2 C1CCCC2CCCC(C2)C2CCCC(CCC1)C2 c1cc2cc(c1)-c1cccc(c1)CCCCCCC2 cOC;cO;CO IMPPAT3_PHYID012914 CID_14059610 (+)-S-Myricanol glucoside myricanol glucoside|Myricanol glucoside CID_14059610 CHEBI:169120 OCC1OC(Oc2c3CCCCC(O)CCc4cc(-c(c3)c(c2OC)OC)c(O)cc4)C(C(C1O)O)O OCCOCOccCCCCCO)CCccc-cc%13)cc%15OC)))OC))))cO)cc6))))))))))))))))CCC6O))O))O InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3 NPSYWDNXSMBWKP-UHFFFAOYSA-N C1CCCC2CCCC(C2)C2CCC(CC3CCCCC3)C(CCC1)C2 C1CCCC2CCCC(C2)C2CCC(OC3CCCCO3)C(CCC1)C2 c1cc2cc(c1)-c1ccc(OC3CCCCO3)c(c1)CCCCCCC2 CO;cOC(C)OC;cOC;cO IMPPAT3_PHYID012915 CID_161748 Myricanone myricanone|Myricanone CID_161748 CHEMBL2152655 CHEBI:141540 ZINC000005998679 SCHEMBL432252 MolPort-039-052-629 COc1c2-c3cc(CCC(=O)CCCCc(c2)c(c1OC)O)ccc3O COcc-cccCCC=O)CCCCcc%13)cc%15OC)))O))))))))))ccc6O InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3 ZTSNTUQTNQSIDC-UHFFFAOYSA-N CC1CCCCC2CCCC(C2)C2CCCC(CC1)C2 OC1CCCCC2CCCC(C2)C2CCCC(CC1)C2 O=C1CCCCc2cccc(c2)-c2cccc(c2)CC1 cOC;CC(=O)C;cO IMPPAT3_PHYID012916 CID_44257402 Myriconol myriconol|Myriconol CID_44257402 C=CC/C=C/c1cc2c(cc1O)OC1C(C2=O)c2cc(OC)c(cc2OC1)OC C=CC/C=C/cccccc6O)))OCCC6=O))cccOC))ccc6OC%10))))OC InChI=1S/C23H22O6/c1-4-5-6-7-13-8-15-18(10-16(13)24)29-21-12-28-17-11-20(27-3)19(26-2)9-14(17)22(21)23(15)25/h4,6-11,21-22,24H,1,5,12H2,2-3H3/b7-6+ IWBCQVBHUFYGAK-VOTSOKGWSA-N CC1C2CCCCC2CC2CCC3CCCCC3C21 OC1C2CCCCC2OC2COC3CCCCC3C21 O=C1c2ccccc2OC2COc3ccccc3C12 C=CC;c/C=C/C;cO;cOC;cC(=O)C IMPPAT3_PHYID012917 CID_463087 (1R,4bR,7R,9R,10aR)-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol triterpenediol CID_463087 C=C[C@@]1(C)CC[C@H]2C(=C1)[C@H](O)C[C@@H]1C2(C)CCC[C@@]1(C)CO C=C[C@@]C)CC[C@H]C=C6)[C@H]O)C[C@@H]C6C)CCC[C@@]6C)CO InChI=1S/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20?/m0/s1 FQRUMNRVRNVNSI-VBROXRQCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID012918 CID_101609249 Isomyricanone isomyricanone|Isomyricanone CID_101609249 COc1c(O)cc2c(-c3cc(CCC(=O)CCCC2)ccc3O)c1OC COccO)ccc-cccCCC=O)CCCC%12)))))))ccc6O)))))))c6OC InChI=1S/C21H24O5/c1-25-20-18(24)12-14-5-3-4-6-15(22)9-7-13-8-10-17(23)16(11-13)19(14)21(20)26-2/h8,10-12,23-24H,3-7,9H2,1-2H3 SWUJYGKPQHJGOA-UHFFFAOYSA-N CC1CCCCC2CCCCC2C2CCCC(CC1)C2 OC1CCCCC2CCCCC2C2CCCC(CC1)C2 O=C1CCCCc2ccccc2-c2cccc(c2)CC1 cOC;cO;CC(=O)C IMPPAT3_PHYID012919 CID_163001 Malabaricone B malabaricone b|Malabaricone B CID_163001 CHEMBL489354 MolPort-046-857-333 Oc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1O Occcccc6))CCCCCCCCC=O)ccO)cccc6O InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 KOAPDMKKECXPHX-UHFFFAOYSA-N CC(CCCCCCCCC1CCCCC1)C1CCCCC1 OC(CCCCCCCCC1CCCCC1)C1CCCCC1 O=C(CCCCCCCCc1ccccc1)c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID012920 CID_100313 Malabaricone C malabaricone c CID_100313 CHEMBL524100 CHEBI:69015 SCHEMBL7784918 MolPort-001-740-555 Oc1cc(CCCCCCCCC(=O)c2c(O)cccc2O)ccc1O OcccCCCCCCCCC=O)ccO)cccc6O))))))))))))))))ccc6O InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 HCOZRFYGIFMIEX-UHFFFAOYSA-N CC(CCCCCCCCC1CCCCC1)C1CCCCC1 OC(CCCCCCCCC1CCCCC1)C1CCCCC1 O=C(CCCCCCCCc1ccccc1)c1ccccc1 cO;cC(C)=O IMPPAT3_PHYID012921 CID_5281836 Licarin A Dehydrodiisoeugenol|dehydrodiisoeugenol|licarin a|dehydro diisoeugenol CID_5281836 CHEMBL463526 CHEBI:6451 ZINC000004098822 SCHEMBL2871101 MolPort-035-706-055 C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O C/C=C/cccccc6)OC)))O[C@@H][C@H]5C))cccccc6)OC)))O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 ITDOFWOJEDZPCF-FNINDUDTSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C/C;cOC;cO IMPPAT3_PHYID012922 CID_6441061 Licarin B Licarin B|licarin b|licarin-b CID_6441061 CHEMBL259386 ZINC000001587485 SCHEMBL12604783 MolPort-029-887-133 C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2 C/C=C/cccccc6)OC)))O[C@H][C@@H]5C))cccccc6)OCO5 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1 DMMQXURQRMNSBM-YZAYTREXSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 c/C=C/C;cOC;c1cOCO1 IMPPAT3_PHYID012923 CID_45273558 Austrobailignan-7 austrobailignan-7 CID_45273558 CHEMBL558516 ZINC000096903612 COc1ccc(cc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 COcccccc6O)))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OCO5 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1 NCDUCYPQLGABJF-UAFHBQARSA-N C1CCC(C2CCC(C3CCC4CCCC4C3)C2)CC1 C1CCC(C2CCC(C3CCC4OCOC4C3)O2)CC1 c1ccc(C2CCC(c3ccc4c(c3)OCO4)O2)cc1 cOC;cO;COC;c1cOCO1 IMPPAT3_PHYID012924 CID_129668758 Dehydro-isoeugenol Dehydroisoeugenol|dehydroisoeugenol|dehydroisoeugenol|isoeugenol dehydro CID_129668758 C/C=C/C1=CC(=C(C#C1)O)OC C/C=C/C=CC=CC#C6))O))OC InChI=1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-4,7,11H,1-2H3/b4-3+ ZXZXBGGFZKIQHC-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc#1 cO;cOC;c/C=C/C IMPPAT3_PHYID012925 CID_14015411 Fragransol A fragransol a CID_14015411 CHEBI:175816 COc1cc(cc2c1OC(C2C)c1ccc(c(c1)OC)O)C(C(O)C)OC COcccccc6OCC5C))cccccc6)OC)))O))))))))))CCO)C))OC InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3 DHRVKFSLKMAPEL-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 cOC;cO;CO;COC IMPPAT3_PHYID012926 CID_14015413 Fragransol B fragransol b CID_14015413 CHEBI:175216 OCCc1cc2c(c(c1)OC)OC(C2C)c1ccc(c(c1)OC)O OCCcccccc6)OC)))OCC5C))cccccc6)OC)))O InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3 NBJKTAQUPAAPLZ-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 CO;cOC;cO IMPPAT3_PHYID012927 CID_14018335 Fragransol C fragransol c CID_14018335 CHEBI:175581 OC/C=C/c1cc2c(c(c1)OC)OC(C2C)c1ccc(c(c1)OC)OC OC/C=C/cccccc6)OC)))OCC5C))cccccc6)OC)))OC InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+ JRYJEMVPVZEOPW-AATRIKPKSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 CO;c/C=C/C;cOC IMPPAT3_PHYID012928 CID_14018337 Fragransol D fragransol d CID_14018337 CHEBI:175759 OC/C=C/c1cc(OC)c2c(c1)C(C)C(O2)c1cc(OC)c2c(c1)OCO2 OC/C=C/cccOC))ccc6)CC)CO5)cccOC))ccc6)OCO5 InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+ ALMMZKOPVITQNK-SNAWJCMRSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 CO;c/C=C/C;cOC;c1cOCO1 IMPPAT3_PHYID012929 CID_11724027 Guaiacin guaiacin CID_11724027 CHEMBL1080351 CHEBI:68173 ZINC000034646124 O8S88V2539 MolPort-039-338-380 COc1cc2C[C@@H](C)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)C COcccC[C@@H]C)[C@@H][C@H]c6cc%10O))))cccccc6)OC)))O))))))C InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1 TZAAYUCUPIYQBR-JGRMJRGVSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 cOC;cO IMPPAT3_PHYID012930 CID_10404245 Macelignan macelignan|Macelignan CID_10404245 CHEMBL254071 CHEBI:94153 ZINC000013108863 8PP3614Z43 SCHEMBL1783132 MolPort-020-005-700 COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C COcccccc6O))))C[C@@H][C@@H]Ccccccc6)OCO5)))))))))C))C InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 QDDILOVMGWUNGD-UONOGXRCSA-N C1CCC(CCCCC2CCC3CCCC3C2)CC1 C1CCC(CCCCC2CCC3OCOC3C2)CC1 c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 cOC;cO;c1cOCO1 IMPPAT3_PHYID012931 CID_300085 trans-p-Menth-2-ene-1,4-diol menth-2-ene-1,4-diol,trans-p-|p-menth-2-ene-1,4-diol CID_300085 SCHEMBL11680562 CC(C1(O)CCC(C=C1)(C)O)C CCCO)CCCC=C6))C)O)))))C InChI=1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3 WHOYVNZMAORLBI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC;CO IMPPAT3_PHYID012932 CID_131753104 Myristicanol A myristicanol a|Myristicanol A CID_131753104 CHEBI:176118 OC/C=C\c1cc(OC)c(c(c1)OC)OC(C(c1cc(OC)c(c(c1)OC)OC)O)C OC/C=C\cccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC))))))O))C InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7- QHYPOKHWZKVCEW-FPLPWBNLSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 CO;c/C=C\C;cOC IMPPAT3_PHYID012933 CID_131753105 Myristicanol B myristicanol b|Myristicanol B CID_131753105 CHEBI:175237 OC/C=C\c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)OC)O)C OC/C=C\cccOC))ccc6)OC)))OCCcccccc6)OC)))OC))))))O))C InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6- JTUBQGXAXOEMNN-SREVYHEPSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 CO;c/C=C\C;cOC IMPPAT3_PHYID012934 CID_156517 nectandrin-B nectandrin b|Malabaricanol|malabaricano|malabaricanol|fragransin a2 CID_156517 CHEMBL228326 ZINC000006067050 SCHEMBL893437 COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O COcccccc6O))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccccc6)OC)))O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ GMXMKSFJQLFOSO-JARDSOJUSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;cO;COC IMPPAT3_PHYID012935 CID_10736226 (+)-Verrucosin verrucosin|verrucosin CID_10736226 CHEMBL3601519 ZINC000018061098 SCHEMBL893163 COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O COcccccc6O))))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OC)))O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20+/m0/s1 GMXMKSFJQLFOSO-HKKFXGGESA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;cO;COC IMPPAT3_PHYID012936 CID_14655081 (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol (+)-myrisfragransin CID_14655081 COc1cc2C=C(C)C(C(c2cc1O)c1ccc(c(c1)OC)O)C COcccC=CC)CCc6cc%10O))))cccccc6)OC)))O))))))C InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,12,20-22H,1-4H3 XPWUEOIRZVEGJK-UHFFFAOYSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 C1=Cc2ccccc2C(c2ccccc2)C1 cOC;cC=C(C)C;cO IMPPAT3_PHYID012937 CID_6428572 3-Methyldec-4-en-1-ol dec-4-en-1-ol 3-methyl CID_6428572 CCCCC/C=C/C(CCO)C CCCCC/C=C/CCCO)))C InChI=1S/C11H22O/c1-3-4-5-6-7-8-11(2)9-10-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+ JDCKKTBNCHNHRR-BQYQJAHWSA-N CO;C/C=C/C IMPPAT3_PHYID012938 CID_44575339 1-(3,4,5-Trimethoxyphenyl)propan-1-ol propan-1-ol,1-(3,4,5-trimethoxy phenyl) CID_44575339 CHEMBL500053 SCHEMBL2007010 MolPort-008-660-173 CCC(c1cc(OC)c(c(c1)OC)OC)O CCCcccOC))ccc6)OC)))OC))))))O InChI=1S/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3 FLYMDKWKEGXJLA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID012939 CID_2858607 1-(3,4-Dimethoxyphenyl)propan-1-ol propan-1-ol,1-(3,4-dimethoxy phenyl) CID_2858607 CHEMBL454239 SCHEMBL6055371 MolPort-002-117-275 CCC(c1ccc(c(c1)OC)OC)O CCCcccccc6)OC)))OC))))))O InChI=1S/C11H16O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7,9,12H,4H2,1-3H3 NMYXSFKGIICIIM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID012940 CID_13870579 4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol fragransin c1 CID_13870579 ZINC000034173088 COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O COcccccc6O))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccOC))ccc6)OC)))O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1 KBIHHHDCLJQNHG-DGWQTREISA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;cO;COC IMPPAT3_PHYID012941 CID_234441 5-[5-(1,3-Benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole galbacin CID_234441 MolPort-005-945-609 CC1C(OC(C1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 CCCOCC5C))cccccc6)OCO5))))))))))cccccc6)OCO5 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 QFUXQRHAJWXPGP-UHFFFAOYSA-N C1CC2CCC(C3CCC(C4CCC5CCCC5C4)C3)CC2C1 C1OC2CCC(C3CCC(C4CCC5OCOC5C4)O3)CC2O1 c1cc2c(cc1C1CCC(c3ccc4c(c3)OCO4)O1)OCO2 COC;c1cOCO1 IMPPAT3_PHYID012942 CID_10359012 Machilin A machilin a CID_10359012 CHEMBL261367 C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2 C[C@H][C@@H]Ccccccc6)OCO5)))))))))C))Ccccccc6)OCO5 InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+ QEFJURUMSHPMTC-OKILXGFUSA-N C(CCC1CCC2CCCC2C1)CC1CCC2CCCC2C1 C(CCC1CCC2OCOC2C1)CC1CCC2OCOC2C1 c1cc2c(cc1CCCCc1ccc3c(c1)OCO3)OCO2 c1cOCO1 IMPPAT3_PHYID012943 CID_476856 Meso-dihydroguaiaretic acid meso-dihydroguaiaretic acid CID_476856 CHEMBL430464 CHEBI:68169 ZINC000015052537 S81Z40PSJ4 SCHEMBL974725 COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C COcccccc6O))))C[C@H][C@H]Ccccccc6)OC)))O))))))C))C InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+ ADFOLUXMYYCTRR-OKILXGFUSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 c1ccc(CCCCc2ccccc2)cc1 cO;cOC IMPPAT3_PHYID012944 CID_13939326 nectandrin A nectandrin a CID_13939326 CHEMBL444025 ZINC000033832943 SCHEMBL893331 COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccccc6)OC)))O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20-,21+/m0/s1 YPQNDHHCUQGPFN-WVGOSAFVSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;COC;cO IMPPAT3_PHYID012945 CID_3084590 Otobanone otobanone CID_3084590 C[C@@H]1C(=O)c2ccc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3 C[C@@H]C=O)cccccc6[C@@H][C@H]%10C))cccccc6)OCO5))))))))))OCO5 InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11-,17-/m0/s1 ZTOORMQTJNUZOQ-DINDLPBHSA-N CC1CCC(C2CCC3CCCC3C2)C2C1CCC1CCCC12 OC1CCC(C2CCC3OCOC3C2)C2C1CCC1OCOC12 O=C1CCC(c2ccc3c(c2)OCO3)c2c1ccc1c2OCO1 cC(=O)C;c1cOCO1 IMPPAT3_PHYID012946 CID_101289780 (6R,7S,8S)-8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol otobaphenol CID_101289780 ZINC000014618724 COc1cc2C[C@@H](C)[C@@H]([C@H](c2cc1O)c1ccc2c(c1)OCO2)C COcccC[C@@H]C)[C@@H][C@H]c6cc%10O))))cccccc6)OCO5)))))))))C InChI=1S/C20H22O4/c1-11-6-14-8-18(22-3)16(21)9-15(14)20(12(11)2)13-4-5-17-19(7-13)24-10-23-17/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1 TVALHGLZOXCNTD-JGRMJRGVSA-N C1CC2CCC(C3CCCC4CCCCC43)CC2C1 C1CCC2C(C1)CCCC2C1CCC2OCOC2C1 c1ccc2c(c1)CCCC2c1ccc2c(c1)OCO2 cOC;cO;c1cOCO1 IMPPAT3_PHYID012947 CID_10067873 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 2-(4-allyl-2,6-dimethoxyphenoxy)-1 -(3 ,4-methylenedioxyphenyl)-1-propanol CID_10067873 CHEBI:175784 C=CCc1cc(OC)c(c(c1)OC)OC(C(c1ccc2c(c1)OCO2)O)C C=CCcccOC))ccc6)OC)))OCCcccccc6)OCO5))))))))O))C InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3 RRMZKOOCNBRGQT-UHFFFAOYSA-N C1CCC(CCCC2CCC3CCCC3C2)CC1 C1CCC(OCCC2CCC3OCOC3C2)CC1 c1ccc(OCCc2ccc3c(c2)OCO3)cc1 C=CC;cOC;c1cOCO1;CO IMPPAT3_PHYID012948 CID_10477119 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(3,4,5 -trimethoxyphenyl)-1-propanol CID_10477119 CHEBI:175340 MolPort-001-740-554 C=CCc1cc(OC)c(c(c1)OC)OC(C(c1cc(OC)c(c(c1)OC)OC)O)C C=CCcccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC))))))O))C InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 KKEKLEUWEJUCRA-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 C=CC;cOC;CO IMPPAT3_PHYID012949 CID_14015408 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 2-(4-allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)- 1-propanol CID_14015408 CHEBI:168785 SCHEMBL15004053 C=CCc1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)C C=CCcccccc6)OC)))OCCcccccc6)OC)))O)))))O))C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3 PDALBPBLFWHDRD-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 C=CC;cOC;cO;CO IMPPAT3_PHYID012950 CID_78457 O-benzyl-L-serine o-benzyl-l-serine CID_78457 ZINC000000086010 SCHEMBL185608 MolPort-002-915-554 N[C@H](C(=O)O)COCc1ccccc1 N[C@H]C=O)O))COCcccccc6 InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 IDGQXGPQOGUGIX-VIFPVBQESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;CC(=O)O;COC IMPPAT3_PHYID012951 CID_11446520 1,3-Difluoroazulene 1,3-difluoroazulene CID_11446520 Fc1cc(c2-c1ccccc2)F Fcccc-c5ccccc7)))))))F InChI=1S/C10H6F2/c11-9-6-10(12)8-5-3-1-2-4-7(8)9/h1-6H QRLFAXXSBBEEED-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 cF IMPPAT3_PHYID012952 CID_131751072 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 2,3-dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)-benzofuran CID_131751072 CHEBI:175555 C/C=C\c1cc(OC)c2c(c1)C(C)C(O2)c1cc(OC)c2c(c1)OCO2 C/C=C\cccOC))ccc6)CC)CO5)cccOC))ccc6)OCO5 InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5- UIWUAELYQAENKN-WAYWQWQTSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 c/C=C\C;cOC;c1cOCO1 IMPPAT3_PHYID012953 CID_131751451 Fragransin D3 fragransin d3 CID_131751451 CHEBI:175947 COc1cc(ccc1OC)C1OC(C(C1C)C)c1cc(OC)c(c(c1)OC)O COcccccc6OC)))))COCCC5C))C))cccOC))ccc6)OC)))O InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 AGYZMBXYRZJNNA-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;COC;cO IMPPAT3_PHYID012954 CID_131751410 Licarin C licarin c CID_131751410 CHEBI:175771 C/C=C\c1cc(OC)c2c(c1)C(C)C(O2)c1cc(OC)c(c(c1)OC)OC C/C=C\cccOC))ccc6)CC)CO5)cccOC))ccc6)OC)))OC InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7- GPTWTKZDAAYJRN-FPLPWBNLSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 c/C=C\C;cOC IMPPAT3_PHYID012955 CID_31721 4-Methoxyamphetamine p-methoxyamphetamine CID_31721 CHEMBL278663 OVB8F8P39Q SCHEMBL264634 COc1ccc(cc1)CC(N)C COcccccc6))CCN)C InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3 NEGYEDYHPHMHGK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CN IMPPAT3_PHYID012956 CID_4913356 2-Methyl-1,10-phenanthroline 2-methyl-1,10-phenanthroline CID_4913356 CHEMBL1728912 ZINC000004228177 SCHEMBL3193864 MolPort-000-478-129 Cc1ccc2c(n1)c1ncccc1cc2 Ccccccn6)cncccc6cc%10 InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3 LQZDYPHFVGRHKD-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CNC2C(C1)CCC1CCCNC12 c1cnc2c(c1)ccc1cccnc12 cnc IMPPAT3_PHYID012957 CID_21636106 Myrislignan myrislignan [erythro-(1r,2s)-2-(4-allyl-2,6-dimethoxyphenoxyl)-1-(4-hydroxy-3-methoxyphenyl)-propan-1-ol] CID_21636106 CHEMBL4085435 ZINC000013311346 MolPort-027-720-892 C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C C=CCcccOC))ccc6)OC)))O[C@H][C@@H]cccccc6)OC)))O)))))O))C InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1 ULZFTGWWPHYLGI-RBZFPXEDSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 C=CC;cOC;cO;CO IMPPAT3_PHYID012958 CID_578566 Anisole, p-pentyl- p-pentylanisole|p-pentyl anisole CID_578566 ZINC000026893356 SCHEMBL581719 CCCCCc1ccc(cc1)OC CCCCCcccccc6))OC InChI=1S/C12H18O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7-10H,3-6H2,1-2H3 GLWHNBIQKCPVTP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID012959 CID_12855 2-Phenylbenzimidazole 2-phenyl-1h-benzimidazole CID_12855 CHEMBL153535 ZINC000000001932 CB9ZJ140SB SCHEMBL105095 MolPort-000-475-937 c1ccc(cc1)c1nc2c([nH]1)cccc2 cccccc6))cncc[nH]5)cccc6 InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) DWYHDSLIWMUSOO-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2NC3CCCCC3N2)CC1 c1ccc(-c2nc3ccccc3[nH]2)cc1 c[nH]c;cnc IMPPAT3_PHYID012960 CID_5281868 Surinamensin surinamensin CID_5281868 CHEMBL2313009 CHEBI:9365 C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C C/C=C/cccccc6)OC)))O[C@@H][C@@H]cccOC))ccc6)OC)))OC))))))O))C InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 LNEPYGTUEWFPKT-BUNWUOFNSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 c/C=C/C;cOC;CO IMPPAT3_PHYID012961 CID_21722171 Virolane virolane CID_21722171 CHEMBL4086047 ZINC000013340322 COc1ccc(c(c1)O)CCCc1ccc2c(c1)OCO2 COcccccc6)O))CCCcccccc6)OCO5 InChI=1S/C17H18O4/c1-19-14-7-6-13(15(18)10-14)4-2-3-12-5-8-16-17(9-12)21-11-20-16/h5-10,18H,2-4,11H2,1H3 NJMMBJPOBWRSGZ-UHFFFAOYSA-N C1CCC(CCCC2CCC3CCCC3C2)CC1 C1CCC(CCCC2CCC3OCOC3C2)CC1 c1ccc(CCCc2ccc3c(c2)OCO3)cc1 cOC;cO;c1cOCO1 IMPPAT3_PHYID012962 CID_153910 Virolongin B virolongin b CID_153910 CHEBI:175219 MolPort-046-153-177 C=CCc1cc(OC)c(c(c1)OC)OC(Cc1cc(OC)c(c(c1)OC)OC)C C=CCcccOC))ccc6)OC)))OCCcccOC))ccc6)OC)))OC)))))))C InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 ZOPUPXKPXCSWAE-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 C=CC;cOC IMPPAT3_PHYID012963 CID_71437670 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 1-(3,4-dimethoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)-propan-1-ol CID_71437670 CHEBI:175945 C=CCc1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)OC)O)C C=CCcccOC))ccc6)OC)))OCCcccccc6)OC)))OC))))))O))C InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3 IQBXVNSNERBTIG-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 C=CC;cOC;CO IMPPAT3_PHYID012964 CID_13870574 Fragransin B2 fragransin b2|fragransin b1 CID_13870574 CHEBI:175232 COc1cc(cc(c1O)OC)C1OC(C(C1C)C)c1cc(OC)c(c(c1)OC)O COcccccc6O))OC))))COCCC5C))C))cccOC))ccc6)OC)))O InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 CAUANPLJFMVCHO-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;cO;COC IMPPAT3_PHYID012965 CID_324062 Malabaricone A malabaricone a CID_324062 CHEMBL1254269 SCHEMBL9117944 MolPort-006-668-404 O=C(c1c(O)cccc1O)CCCCCCCCc1ccccc1 O=CccO)cccc6O)))))))CCCCCCCCcccccc6 InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2 IAXIHKJASWPASP-UHFFFAOYSA-N CC(CCCCCCCCC1CCCCC1)C1CCCCC1 OC(CCCCCCCCC1CCCCC1)C1CCCCC1 O=C(CCCCCCCCc1ccccc1)c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID012966 CID_14151009 Benzyl isoferulate benzyl isoferulate CID_14151009 SCHEMBL16155888 COc1ccc(cc1O)/C=C/C(=O)OCc1ccccc1 COcccccc6O)))/C=C/C=O)OCcccccc6 InChI=1S/C17H16O4/c1-20-16-9-7-13(11-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ URLDLSRJTIJNGH-CSKARUKUSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCC1CCCCC1 O=C(C=Cc1ccccc1)OCc1ccccc1 cOC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID012967 CID_442759 2-Hydroxychrysophanol 2-hydroxychrysophanol CID_442759 CHEMBL190245 CHEBI:7635 ZINC000004098690 SCHEMBL3192604 Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)O)C Occcccc6C=O)ccC6=O))cccc6O))O))C InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3 CQNVSNFEXPKHGW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID012968 CID_9888014 Myrtucommulone B myrtucommulone b|myrtucommulone a and b(acylphloroglucinols) CID_9888014 MolPort-019-937-412 CC(C1c2c(O)cc(c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)C(=O)C(C)C)O)C CCCccO)cccc6OC=C%10C=O)CC=O)C6C)C)))C)C)))))))C=O)CC)C))))O))))))C InChI=1S/C24H30O6/c1-10(2)14-15-12(25)9-13(26)16(18(27)11(3)4)19(15)30-21-17(14)20(28)23(5,6)22(29)24(21,7)8/h9-11,14,25-26H,1-8H3 AYAUOXWJIWVPSO-UHFFFAOYSA-N CC1CC(C)C2CC3CCCCC3CC2C1 OC1CC(O)C2CC3CCCCC3OC2C1 O=C1CC(=O)C2=C(C1)Oc1ccccc1C2 cO;cOC(=C(C)C(=O)C)C;CC(=O)C;cC(C)=O IMPPAT3_PHYID012969 CID_44259420 Myricetin 3,3'-digalactoside myricetin-3,3'-digalactoside CID_44259420 SCHEMBL22023068 OCC1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(CO)[C@@H](C(C2O)O)O)O)C([C@H]([C@H]1O)O)O OCCO[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O[C@@H]OCCO))[C@@H]CC6O))O))O)))))))))O))))))))))))C[C@H][C@H]6O))O))O InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13?,14?,17-,18-,20-,21?,22?,23?,26+,27-/m0/s1 FEWRYXXFMHQZRI-LKQQUFGMSA-N CC1C2CCCCC2CC(C2CCCC(CC3CCCCC3)C2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCC(OC3CCCCO3)C2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID012970 CID_51136394 Myrtucommulone C myrtucommulone c|Myrtucommulone C CID_51136394 SCHEMBL20100601 CC(C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)c1c(O)c2c(c(c1O)C(=O)C(C)C)OC1=C(C2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C)C CCCC=CO)CC)C)C=O)CC6=O))C)C))))))ccO)cccc6O))C=O)CC)C))))OC=CC6CC)C)))C=O)CC=O)C6C)C)))C)C)))))))))))C InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3 KVTUJCVXNLQMJG-UHFFFAOYSA-N CC1CCC(CC2CCC3CC4CC(C)CC(C)C4CC3C2)C(C)C1 OC1CCC(CC2CCC3OC4CC(O)CC(O)C4CC3C2)C(O)C1 O=C1CC=C(Cc2ccc3c(c2)CC2=C(CC(=O)CC2=O)O3)C(=O)C1 CC(=O)C(C)=C(O)C;cOC(=C(C)C(=O)C)C;CC(=O)C;cO;cC(C)=O IMPPAT3_PHYID012971 CID_90424408 (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 2-methylbutanoate myrtenyl 2-methyl butyrate CID_90424408 SCHEMBL16057055 CCC(C(=O)OCC1=CCC2CC1C2(C)C)C CCCC=O)OCC=CCCCC6C4C)C)))))))))))C InChI=1S/C15H24O2/c1-5-10(2)14(16)17-9-11-6-7-12-8-13(11)15(12,3)4/h6,10,12-13H,5,7-9H2,1-4H3 NMVOOLZURJHGKQ-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID012972 CID_6366591 2,6-Octadien-1-ol 2,6-octadien-1-ol CID_6366591 SCHEMBL531232 C/C=C/CC/C=C/CO C/C=C/CC/C=C/CO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3/b3-2+,7-6+ ONYJRUXYOCZIAW-BLWKUPHCSA-N C/C=C/C;CO IMPPAT3_PHYID012973 CID_11194392 Cyclopentanone, 2-(acetyloxy)- acetoxycyclopentanone CID_11194392 SCHEMBL3830715 CC(=O)OC1CCCC1=O CC=O)OCCCCC5=O InChI=1S/C7H10O3/c1-5(8)10-7-4-2-3-6(7)9/h7H,2-4H2,1H3 RBEIPUMJEQUKIW-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 COC(C)=O;CC(=O)C IMPPAT3_PHYID012974 CID_90993214 2,3-Dihydro-2,2,5,5,7,7-hexamethylbenzofuran-4,6(5H,7H)-dione 3,3,5,5,8,8 hexamethyl 7 oxabicyclo[4.3.0] non 1(6)ene 2,4 dione (= dione a)|3,3,5,5,8,8-hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione CID_90993214 O=C1C2=C(OC(C2)(C)C)C(C(=O)C1(C)C)(C)C O=CC=COCC5)C)C)))CC=O)C6C)C)))C)C InChI=1S/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3 JOXDTKBBPPGKAL-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1CC(O)C2CCOC2C1 O=C1CC(=O)C2=C(C1)OCC2 CC(=O)C1=C(C)OCC1;CC(=O)C IMPPAT3_PHYID012975 CID_14040251 2-Ethenyl-2-methyl-5-propan-2-yloxolane 5-isopropyl-2-methyl-2-vinyltetrahydrofuran CID_14040251 SCHEMBL12486206 C=CC1(C)CCC(O1)C(C)C C=CCC)CCCO5)CC)C InChI=1S/C10H18O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,8-9H,1,6-7H2,2-4H3 GPVKUNYYWAKDRY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;COC IMPPAT3_PHYID012976 CID_7137 Isoeugenol acetate isoeugenyl acetate CID_7137 CC=Cc1ccc(c(c1)OC)OC(=O)C CC=Ccccccc6)OC)))OC=O)C InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3 IUSBVFZKQJGVEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC;cOC;cOC(C)=O IMPPAT3_PHYID012977 CID_56597779 Thymyl formate thymol formate CID_56597779 7ZJP3FVN4I SCHEMBL19919396 O=COc1cc(C)ccc1C(C)C O=COcccC)ccc6CC)C InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3 IWAIRWGSZFYSES-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC=O IMPPAT3_PHYID012978 CID_12314613 Terminolic acid terminolic acid|Terminolic acid CID_12314613 CHEMBL518567 ZINC000038143879 9Z1542R0IT SCHEMBL2099327 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6[C@H]O)C[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1 IDQVFXZQPGAVAM-GGVBUJAJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID012979 CID_101593067 (1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione inumakilactone b CID_101593067 ZINC000085509015 C=C[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)C C=C[C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)[C@H]O[C@H]3[C@@H]7O)))))))C InChI=1S/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7-,9+,10+,11-,12+,13+,14-,16-,17-,18-/m1/s1 VLRYBJQMQSJMHB-TXKOSJJRSA-N CC1CCC23CC2C2CC(C)C4CC5CC5C(C42)C3C1 OC1CC2C3C4OC4CC4C(O)OC(C43)C3OC23CO1 O=C1C=C2C3C4OC4CC4C(=O)OC(C43)C3OC23CO1 C=CC;CC1=CC(=O)OC[C@]12O[C@@H]2C;COC(=O)C;C[C@@H]1O[C@@H]1C;CO IMPPAT3_PHYID012980 CID_12312651 Macrophyllic acid macrophyllic acid|Macrophyllic acid CID_12312651 OC(=O)C1(C)CCCC2(C1CCc1c2cc(c(c1C(C)C)O)c1cc2c(c(c1O)C(C)C)CCC1C2(C)CCCC1(C)C(=O)O)C OC=O)CC)CCCCC6CCcc6cccc6CC)C)))O))cccccc6O))CC)C)))CCCC6C)CCCC6C)C=O)O)))))))))))))))))))))C InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46) ITNCNPITYLLMNG-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 c1cc2c(cc1-c1ccc3c(c1)C1CCCCC1CC3)C1CCCCC1CC2 CC(=O)O;cO IMPPAT3_PHYID012981 CID_151328 Dehydronantenine dehydronantenine|Dehydronantenine CID_151328 COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C COccOC))cccc6cccOCOc5cc9cc%13NCC%17))C InChI=1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 WJGFWJOXVNVISL-UHFFFAOYSA-N C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 c1cc2c3c(cc4cc5c(cc4c3c1)OCO5)NCC2 cOC;c1cOCO1;cN(C)C IMPPAT3_PHYID012982 CID_12309694 Episyringaresinol episyringaresinol|Episyringaresinol CID_12309694 CHEMBL4088700 ZINC000005665087 COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O COcccccc6O))OC))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m0/s1 KOWMJRJXZMEZLD-GKHNXXNSSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID012983 CID_3084902 Nandazurine nandazurine|Nandazurine CID_3084902 COc1cc2cc[n+](c3c2c(-c2cc4OCOc4cc2C3=O)c1O)C COccccc[n+]cc6c-cccOCOc5cc9C%13=O)))))))))))c%10O)))))C InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3/p+1 QOWCORXRCGDPJH-UHFFFAOYSA-O CC1C2CC3CCCC3CC2C2CCCC3CCCC1C32 OC1C2CC3OCOC3CC2C2CCCC3CCNC1C32 O=C1c2cc3c(cc2-c2cccc4cc[nH+]c1c24)OCO3 cOC;c[n+](C)c;c1cOCO1;cC(=O)c;cO IMPPAT3_PHYID012984 CID_6442984 Nandinin nandinin CID_6442984 OC[C@H]1O[C@@H](Oc2ccc(cc2)C(C#N)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O OC[C@H]O[C@@H]Occcccc6))CC#N))O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1 OTBWOFBYEYFNNC-YDWCALSJSA-N CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1 CO;cO[C@@H](C)OC;CC#N;c/C=C/C(=O)OC;cO IMPPAT3_PHYID012985 CID_132599877 Nantenoside A nantenoside a|Nantenoside A CID_132599877 OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O InChI=1S/C22H22O9/c23-11-14-3-8-16(9-4-14)29-22-20(28)19(27)21(17(12-24)30-22)31-18(26)10-5-13-1-6-15(25)7-2-13/h1-11,17,19-22,24-25,27-28H,12H2/b10-5+/t17-,19-,20-,21-,22-/m1/s1 UUSUOYGDBHFQCH-MJFMRVSTSA-N CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1 CO;cO[C@@H](C)OC;cC=O;c/C=C/C(=O)OC;cO IMPPAT3_PHYID012986 CID_122194515 Nantenoside B nantenoside b|Nantenoside B CID_122194515 CHEMBL3629700 ZINC000473145625 OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O InChI=1S/C22H22O10/c23-10-13-1-5-14(6-2-13)30-22-20(29)19(28)21(17(11-24)31-22)32-18(27)8-4-12-3-7-15(25)16(26)9-12/h1-10,17,19-22,24-26,28-29H,11H2/b8-4+/t17-,19-,20-,21-,22-/m1/s1 BKWKAIUBTKATHZ-NDHXDJGDSA-N CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1 CO;cO[C@@H](C)OC;cC=O;c/C=C/C(=O)OC;cO IMPPAT3_PHYID012987 CID_821366 Sinoacutine sinoacutine|Sinoacutine CID_821366 CHEMBL402782 ZINC000019913251 7UOY4F98SF SCHEMBL563454 MolPort-035-705-636 COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cO)ccc6))OC))))))))C InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1 GVTRUVGBZQJVTF-ORAYPTAESA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cO;cOC IMPPAT3_PHYID012988 CID_182406 Pseudocolumbamine pseudocolumbamine CID_182406 CHEMBL1197451 CHEBI:70644 COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)cc(c(c1)OC)OC COcccCC[n+]c-c6cc%10O))))cccc6)cccc6)OC)))OC InChI=1S/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h6-11H,4-5H2,1-3H3/p+1 VYHHIAOOSMWHKX-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID012989 CID_44258438 Pectolinarigenin 7-rhamnoside pectolinarigenin 7-rhamnoside|pectolinarigenin and its 7-rhamnoside CID_44258438 COc1c(O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC COccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6))OC InChI=1S/C23H24O10/c1-10-18(25)20(27)21(28)23(31-10)33-16-9-15-17(19(26)22(16)30-3)13(24)8-14(32-15)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23,25-28H,1-3H3/t10?,18-,20-,21?,23-/m0/s1 WKCLNKNXMSVMEW-CVQWCXGPSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO[C@@H](C)OC;CO;cO;c=O;coc IMPPAT3_PHYID012990 CID_97315 9,10-Secolycoran-1alpha-ol, 3,3a-didehydro-2beta-methoxy-O9-methyl- galanthine|Galanthine CID_97315 COC1C=C2CCN3C2C(C1O)c1cc(OC)c(cc1C3)OC COCC=CCCNC5CC9O))cccOC))ccc6C%10)))OC InChI=1S/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3 VOIMPDXOQJYVDI-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCN3Cc4ccccc4C(CC1)C23 COC;CC=C(C)C;CN(C)C;CO;cOC IMPPAT3_PHYID012991 CID_101134 1-Phenylpropyl acetate alpha-phenylpropyl-acetate CID_101134 CHEBI:81260 SCHEMBL664962 CCC(c1ccccc1)OC(=O)C CCCcccccc6))))))OC=O)C InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 KPUCACGWLYWKKD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID012992 CID_11185307 Maritidine (+)-maritidine|3-o-maritidine|maritidine|Maritidine CID_11185307 ZINC000038341256 COc1cc2c(cc1OC)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1 COcccccc6OC))))CN[C@@H][C@@]6C=C[C@H]C6)O))))CC5 InChI=1S/C17H21NO3/c1-20-14-7-11-10-18-6-5-17(13(11)9-15(14)21-2)4-3-12(19)8-16(17)18/h3-4,7,9,12,16,19H,5-6,8,10H2,1-2H3/t12-,16+,17+/m1/s1 XABKULUGCCNEKX-DQYPLSBCSA-N C1CCC2C(C1)CC1CCC23CCCCC13 C1CCC2C(C1)CN1CCC23CCCCC13 C1=CC23CCN(Cc4ccccc42)C3CC1 cOC;CN(C)C;CC=CC;CO IMPPAT3_PHYID012993 CID_676392 Epigalantamine epigalanthamine CID_676392 CHEMBL1565544 ZINC000000039435 P5ATS8V989 SCHEMBL5359499 COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@H](C1)O COcccccc6O[C@@H][C@@]5CCNC%10)C))))C=C[C@H]C6)O InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1 ASUTZQLVASHGKV-IFIJOSMWSA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 C1=CC23CCNCc4cccc(c42)OC3CC1 cOC;CN(C)C;CC=CC;CO IMPPAT3_PHYID012994 CID_443682 Sekisanin (+)-tazettine CID_443682 CO[C@@H]1C=C[C@@]23[C@H](C1)N(C)C[C@]3(O)OCc1c2cc2OCOc2c1 CO[C@@H]C=C[C@][C@H]C6)NC)C[C@]5O)OCcc9ccOCOc5c9 InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1 YLWAQARRNQVEHD-IEGACIPQSA-N C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 C1CCC23C(C1)NCC2OCC1CC2OCOC2CC13 C1=CC23c4cc5c(cc4COC2CNC3CC1)OCO5 COC;CC=CC;CN(C)C;CO[C@@](O)(C)C;c1cOCO1 IMPPAT3_PHYID012995 CID_21123109 4-O-beta-D-Glucopyranosyl-D-mannose 4-o-beta-d-glucopyranosyl-d-mannose CID_21123109 CHEBI:47939 ZINC000100066122 37556WZ8OH SCHEMBL619538 OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H][C@H][C@@H][C@@H]C=O))O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1 DKXNBNKWCZZMJT-VOXHDCLVSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC=O;CO[C@@H](C)OC IMPPAT3_PHYID012996 CID_101711019 O-Methylmaritidine o-methylmaritidine CID_101711019 ZINC000014587205 CO[C@@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc(OC)c(c1)OC CO[C@@H]C=C[C@][C@H]C6)NCC5))Ccc6ccOC))cc6)OC InChI=1S/C18H23NO3/c1-20-13-4-5-18-6-7-19(17(18)9-13)11-12-8-15(21-2)16(22-3)10-14(12)18/h4-5,8,10,13,17H,6-7,9,11H2,1-3H3/t13-,17+,18+/m1/s1 WFMPBYKDVOTCEI-BVGQSLNGSA-N C1CCC2C(C1)CC1CCC23CCCCC13 C1CCC2C(C1)CN1CCC23CCCCC13 C1=CC23CCN(Cc4ccccc42)C3CC1 COC;CC=CC;CN(C)C;cOC IMPPAT3_PHYID012997 CID_10466564 (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one kanshone a CID_10466564 ZINC000014492457 MolPort-046-790-351 O=C1C=C[C@H]([C@@]2(C1=CCC[C@H]2C)C)C(O)(C)C O=CC=C[C@H][C@@]C6=CCC[C@H]6C))))))C))CO)C)C InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1 CSSWGHXLDCLRSF-DGFSRKRXSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1C=CCC2CCCC=C12 CC=C1CCC=CC1=O;CO IMPPAT3_PHYID012998 CID_134715257 Nardosinonediol nardosinonediol CID_134715257 O[C@@H]1CC(=O)C2=CCC[C@H]([C@@]2(C1C(O)(C)C)C)C O[C@@H]CC=O)C=CCC[C@H][C@@]6C%10CO)C)C)))C))C InChI=1S/C15H24O3/c1-9-6-5-7-10-11(16)8-12(17)13(14(2,3)18)15(9,10)4/h7,9,12-13,17-18H,5-6,8H2,1-4H3/t9-,12-,13?,15+/m1/s1 DBDGFZLAYDIKSV-ZGEJAQKFSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCC=C12 CO;CC=C(C)C(=O)C IMPPAT3_PHYID012999 CID_168136 Nardosinone nardosinone CID_168136 CHEMBL1933702 ZINC000070454234 MolPort-027-720-894 O=C1C[C@H]2OOC([C@H]2[C@@]2(C1=CCC[C@H]2C)C)(C)C O=CC[C@H]OOC[C@H]5[C@@]C9=CCC[C@H]6C))))))C)))C)C InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 KXGHHSIMRWPVQM-JWFUOXDNSA-N CC1CC2CCCC2C2CCCCC12 OC1CC2OOCC2C2CCCCC12 O=C1CC2OOCC2C2CCCC=C12 CC=C(C)C(=O)C;COOC IMPPAT3_PHYID013000 CAS_54928-04-0 Jatamansic acid jatamansic acid|jatamansic-acid CC(C1=CC=C([C@@H]2[C@H](C1)[C@H](C)CC2)C(=O)O)C CCC=CC=C[C@@H][C@H]C7)[C@H]C)CC5)))))C=O)O))))))C InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17)/t10-,12-,14-/m1/s1 BYNOGUXCVFZVPZ-MPKXVKKWSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2C=C1 CC(=CC=C(C(=O)O)C)C IMPPAT3_PHYID013001 CID_101618010 Jatamol A jatamol a|Jatamol A CID_101618010 ZINC000015207063 O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C O[C@H]CC=C)[C@H][C@@]C6)C)CC[C@H]C6)C=C)C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14+,15+/m1/s1 OFAYIAUICPXDBC-QPSCCSFWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID013002 CID_101618011 Jatamol B jatamol b|Jatamol B CID_101618011 ZINC000015207073 O=C(CC(O)(C)C)O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C O=CCCO)C)C)))O[C@H]CC=C)[C@H][C@@]C6)C)CC[C@H]C6)C=C)C InChI=1S/C20H32O3/c1-13(2)15-7-8-20(6)11-16(9-14(3)17(20)10-15)23-18(21)12-19(4,5)22/h15-17,22H,1,3,7-12H2,2,4-6H3/t15-,16+,17+,20+/m1/s1 SXCVPGXYCJAUPB-YLAKUSLOSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CC(=O)OC;CO;C=C(C)C IMPPAT3_PHYID013003 CID_101286216 Nardol nardol|Nardol CID_101286216 CC([C@@H]1CCC(=C)[C@H]2[C@@H](C1)[C@](C)(O)CC2)C CC[C@@H]CCC=C)[C@H][C@@H]C7)[C@]C)O)CC5)))))))))C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15-/m1/s1 PFCPFINCEOMQFY-LXTVHRRPSA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCCCC2CCCC12 CO;C=C(C)C IMPPAT3_PHYID013004 CID_609798 Norseychellanon norseychelanone CID_609798 CC1CCC2(C3(C1CC(C2=O)CC3)C)C CCCCCCC6CCC6=O))CC6)))))C))C InChI=1S/C14H22O/c1-9-4-6-14(3)12(15)10-5-7-13(14,2)11(9)8-10/h9-11H,4-8H2,1-3H3 OJDLRKGCSPMGQW-UHFFFAOYSA-N CC1C2CCC3C(CCCC13)C2 OC1C2CCC3C(CCCC13)C2 O=C1C2CCC3C(CCCC13)C2 CC(=O)C IMPPAT3_PHYID013005 CID_160600 8-(2-Hydroxypropan-2-yl)furo[2,3-h]chromen-2-one oroselol CID_160600 ZINC000005357577 MolPort-019-936-899 O=c1ccc2c(o1)c1cc(oc1cc2)C(O)(C)C O=ccccco6)cccoc5cc9))))CO)C)C InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3 KDJVHSVOXOZBDR-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 c=O;coc;CO IMPPAT3_PHYID013006 CID_14587119 (1S,5S,9R)-9-Isopropyl-1-methyl-6-methylenespiro[4.5]decan-1-ol spirojatamol|Spirojatamol CID_14587119 CC(C1CCC(=C)C2(C1)CCCC2(C)O)C CCCCCC=C)CC6)CCCC5C)O))))))))))C InChI=1S/C15H26O/c1-11(2)13-7-6-12(3)15(10-13)9-5-8-14(15,4)16/h11,13,16H,3,5-10H2,1-2,4H3 AEUBOEQPIBOTGP-UHFFFAOYSA-N CC1CCCCC12CCCC2 CC1CCCCC12CCCC2 C=C1CCCCC12CCCC2 C=C(C)C;CO IMPPAT3_PHYID013007 CID_6440407 Virolin virolin|Virolin CID_6440407 CHEMBL464725 C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C C/C=C/cccccc6)OC)))O[C@H][C@H]cccccc6)OC)))OC))))))O))C InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 NUDWCJJMQATDKB-NPNYKPOCSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 c/C=C/C;cOC;CO IMPPAT3_PHYID013008 CID_11002035 (S)-8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 2-methylbutanoate dihydrojatamansin CID_11002035 CCC(C(=O)OC1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)C CCCC=O)OCCccOC6C)C)))cccc6oc=O)cc6))))))))))))))C InChI=1S/C19H22O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h6-9,11,15H,5,10H2,1-4H3 SNISDAOCVKRKNG-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 COC(C)=O;cOC;coc;c=O IMPPAT3_PHYID013009 CID_759294 8,8-dimethyl-2H,8H-pyrano[2,3-f]chromene-2,9(10H)-dione jutamansinone CID_759294 CHEMBL1553601 ZINC000000225561 MolPort-001-913-424 O=c1ccc2c(o1)c1CC(=O)C(Oc1cc2)(C)C O=ccccco6)cCC=O)COc6cc%10))))C)C InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3 UKSKSIFYCHCZDG-UHFFFAOYSA-N CC1CCC2CCC3CCC(C)CC3C2C1 OC1COC2CCC3CCC(O)OC3C2C1 O=C1COc2ccc3ccc(=O)oc3c2C1 c=O;coc;CC(=O)C;cOC IMPPAT3_PHYID013010 CID_5320089 (1aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol 9-aristolen-1-alpha-ol CID_5320089 OC1CCC(C2(C1=CC[C@@H]1[C@H]2C1(C)C)C)C OCCCCCC6=CC[C@@H][C@H]6C3C)C)))))))C))C InChI=1S/C15H24O/c1-9-5-8-12(16)10-6-7-11-13(14(11,2)3)15(9,10)4/h6,9,11-13,16H,5,7-8H2,1-4H3/t9?,11-,12?,13+,15?/m1/s1 CSUIUQRZISBPSM-BFFWXLLSSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCCCC2C2CC2C1 CO;CC=C(C)C IMPPAT3_PHYID013011 CID_6324867 (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol calarenol CID_6324867 CC1(C)[C@H]2[C@@H]1C1(C)C(=CCC[C@]1(C)O)CC2 CCC)[C@H][C@@H]3CC)C=CCC[C@]6C)O)))))CC6 InChI=1S/C15H24O/c1-13(2)11-8-7-10-6-5-9-14(3,16)15(10,4)12(11)13/h6,11-12,16H,5,7-9H2,1-4H3/t11-,12+,14+,15?/m1/s1 KNXZVLCOUSPZJD-JNZNFYPTSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCC3CC3C2CCC1 CC=C(C)C;CO IMPPAT3_PHYID013012 CID_5318034 n-Hexacosanyl isovalerate n-hexacosanyl isovalerate CID_5318034 ZINC000085508105 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-31(32)29-30(2)3/h30H,4-29H2,1-3H3 MFXZZHIZDYBJQM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013013 CID_5352264 7-Hexadecene 7-hexadecene CID_5352264 F6QV85LZTW SCHEMBL1000911 CCCCCCCC/C=C/CCCCCC CCCCCCCC/C=C/CCCCCC InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b15-13+ JZPUSPPFVAJNGY-FYWRMAATSA-N C/C=C/C IMPPAT3_PHYID013014 CHEMSPIDER_4478195 Nardostachone nardostachone|Nardostachone O=C1C=C(C)C2(C(=C1)C=C[C@H](C2)C(C)C)C O=CC=CC)CC=C6)C=C[C@H]C6)CC)C))))))C InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-8,10,12H,9H2,1-4H3/t12-,15?/m1/s1 YKYFDKNMHUSVIH-KEKZHRQWSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCC=CC2=C1 CC1=CC(=O)C=C(C=CC)C1 IMPPAT3_PHYID013015 CID_668081 Jatamansin jatamansin|Jatamansin CID_668081 CHEMBL457257 ZINC000000028040 SCHEMBL12062120 MolPort-003-665-745 C/C=C(\C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C C/C=C\C=O)O[C@@H]CccOC6C)C)))cccc6oc=O)cc6))))))))))))))/C InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1 RRHCDWLSHIIIIT-NVWZYQMFSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 C/C=C(/C)C(=O)OC;cOC;coc;c=O IMPPAT3_PHYID013016 CID_10598736 Nardostachysin nardostachysin CID_10598736 ZINC000039065397 C[C@@H]1CC[C@H]2[C@@H]1CC(=CC=C2C(=O)OC[C@]1(O)[C@@H](O)C[C@@H]2[C@H]1C(=O)OCC2=C)C(C)C C[C@@H]CC[C@H][C@@H]5CC=CC=C7C=O)OC[C@]O)[C@@H]O)C[C@@H][C@H]5C=O)OCC6=C))))))))))))))))CC)C InChI=1S/C25H34O6/c1-13(2)16-6-8-18(17-7-5-14(3)19(17)9-16)23(27)31-12-25(29)21(26)10-20-15(4)11-30-24(28)22(20)25/h6,8,13-14,17,19-22,26,29H,4-5,7,9-12H2,1-3H3/t14-,17-,19-,20+,21+,22+,25+/m1/s1 AHBAQZQLKMGGRP-QAUKJAHTSA-N CC(CCC1CCC2C(C)CCC(C)C12)C1CCCCC2CCCC21 CC1COC(O)C2C(COC(O)C3CCCCC4CCCC43)CCC12 C=C1COC(=O)C2C(COC(=O)C3=CC=CCC4CCCC34)CCC12 COC(=O)C(=CC=C(C)C)C;CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID013017 CID_13908822 Icosanoic acid hexacosyl ester n-hexacosanylarachidate CID_13908822 ZINC000062239094 SCHEMBL21044685 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-48-46(47)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3 OHKNJNVJDAVZRL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013018 CID_78161 Octyl isothiocyanate octyl isothiocyanate CID_78161 CHEMBL2285740 ZINC000002168504 SCHEMBL331051 MolPort-000-146-976 CCCCCCCCN=C=S CCCCCCCCN=C=S InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3 YEZHGQZHWKJPCM-UHFFFAOYSA-N CN=C=S IMPPAT3_PHYID013019 CID_124881 4-Phenylbutyl isothiocyanate 4-phenylbutyl isothiocyanate CID_124881 CHEMBL446473 ZINC000002169273 SCHEMBL1526828 MolPort-000-146-935 S=C=NCCCCc1ccccc1 S=C=NCCCCcccccc6 InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 CCBQOLFAKKAMLD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN=C=S IMPPAT3_PHYID013020 CID_70675008 10-Hydroxystrictosamide 10-hydroxystrictosamide CID_70675008 CHEMBL4450691 ZINC000205603046 C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H]1N(C2=O)CCc2c1[nH]c1c2cc(cc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=C[C@H][C@@H]OC=C[C@H]6C[C@@H]NC6=O))CCcc6[nH]cc5cccc6))O)))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H30N2O9/c1-2-12-14-8-18-20-13(15-7-11(30)3-4-17(15)27-20)5-6-28(18)24(34)16(14)10-35-25(12)37-26-23(33)22(32)21(31)19(9-29)36-26/h2-4,7,10,12,14,18-19,21-23,25-27,29-33H,1,5-6,8-9H2/t12-,14+,18+,19-,21-,22+,23-,25+,26+/m1/s1 ZDYTVCFDZWEYRR-KDLXYAJASA-N CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3CC12 OC1C2COC(OC3CCCCO3)CC2CC2C3NC4CCCCC4C3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3[nH]c4ccccc4c3CCN12 C=CC;CO;CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c[nH]c;cO IMPPAT3_PHYID013021 CID_10163855 (1R,18S,19R,20S)-19-Ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one vincosamide CID_10163855 CHEMBL4447303 CHEBI:141963 ZINC000038139549 MolPort-035-705-744 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@H]NC6=O))CCcc6[nH]cc5cccc6))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 LBRPLJCNRZUXLS-AZVRXDBZSA-N CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3CC12 OC1C2COC(OC3CCCCO3)CC2CC2C3NC4CCCCC4C3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3[nH]c4ccccc4c3CCN12 CO;CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;c[nH]c IMPPAT3_PHYID013022 CID_1539 2-Aminofluorene 2-aminofluorene CID_1539 CHEMBL84472 ZINC000001516303 3A69OS195N SCHEMBL225901 MolPort-000-151-058 Nc1ccc2-c3c(Cc2c1)cccc3 Ncccc-ccCc5c9)))cccc6 InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2 CFRFHWQYWJMEJN-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)CC1CCCCC12 c1ccc2c(c1)Cc1ccccc1-2 cN IMPPAT3_PHYID013023 CID_442169 (-)-Armepavine armepavine CID_442169 CHEMBL1186510 CHEBI:2826 ZINC000000044851 RE6Z59021R MolPort-001-728-132 COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)O)C COcccccc6OC))))CCN[C@@H]6Ccccccc6))O)))))))C InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 ZBKFZIUKXTWQTP-QGZVFWFLSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID013024 CID_5274591 Isoliensinine isoliensinine|Isoliensinine|liensinine, iso CID_5274591 CHEMBL502370 ZINC000042806008 SCHEMBL12807696 MolPort-020-005-793 COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))cc6)OC InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 AJPXZTKPPINUKN-FIRIVFDPSA-N C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1 C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1 c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID013025 CID_160644 Liensinine liensinine|linensinine|Liensinine CID_160644 ZINC000070455321 SCHEMBL12807599 MolPort-006-069-378 COc1cc2CCN([C@@H](c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)Cc1ccc(cc1)O)C COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))Ccccccc6))O)))))))C InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 XCUCMLUTCAKSOZ-FIRIVFDPSA-N C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1 C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1 c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID013026 CID_5274587 Lotusine lotusine|Lotusine CID_5274587 CHEBI:81190 ZINC000014439259 COc1cc2c(cc1O)CC[N+]([C@@H]2Cc1ccc(cc1)O)(C)C COcccccc6O)))CC[N+][C@@H]6Ccccccc6))O)))))))C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 ZKTMLINFIQCERN-QGZVFWFLSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cO;cOC;C[N+](C)(C)C IMPPAT3_PHYID013027 CID_12313579 N-Nornuciferine n-nornuciferine|nornuciferine, n-|nuciferine, n-nor CID_12313579 CHEMBL1164391 ZINC000029321809 MolPort-044-723-196 COc1cc2CCN[C@H]3c2c(-c2ccccc2C3)c1OC COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10OC InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1 QQKAHDMMPBQDAC-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CNC IMPPAT3_PHYID013028 CID_159654 Neferine neferine|Neferine CID_159654 CHEMBL455560 CHEBI:176257 ZINC000006017976 SCHEMBL12807595 MolPort-003-804-322 COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(OC)c(c3)OC)c(c2)OC COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccOC))cc6)OC))))))))))))))))cc6)OC InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 MIBATSHDJRIUJK-ROJLCIKYSA-N C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1 C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1 c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID013029 CID_197017 O-Nornuciferine n-methylasimilobine|o-nornuciferine|asimilobine, n-methyl|nuciferine, nor (-) CID_197017 CHEMBL2316499 ZINC000003644819 MolPort-046-158-431 COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C COccO)cccc6-cccccc6C[C@H]%10NCC%14))C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 AKXOIHNFHOEPHN-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID013030 CID_85821358 Dehydroanonaine dehydroanonaine|dehydroanonaine CID_85821358 ZINC000013434451 SCHEMBL17904709 C1Nc2cc3ccccc3c3c2c(C1)cc1c3OCO1 CNcccccccc6cc%10cC%14)ccc6OCO5 InChI=1S/C17H13NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,7-8,18H,5-6,9H2 VNNKFCMTGJUPOQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 cNC;c1cOCO1 IMPPAT3_PHYID013031 CID_821347 Dehydronuciferine dehydronuciferine|dehydronuciferine CID_821347 CHEMBL2316501 CHEBI:174097 ZINC000000338143 MolPort-046-426-924 COc1c(OC)cc2c3c1c1ccccc1cc3N(CC2)C COccOC))cccc6cccccc6cc%10NCC%14))C InChI=1S/C19H19NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,10-11H,8-9H2,1-3H3 JBGSWIBJAGBGOP-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)cc1c3c(cccc32)CCN1 cOC;cN(C)C IMPPAT3_PHYID013032 CID_21817819 (+)-N-Methylisococlaurine n-methylisococlaurine CID_21817819 CHEMBL3828751 SCHEMBL12807694 COc1cc2c(cc1O)CCN(C2Cc1ccc(cc1)O)C COcccccc6O)))CCNC6Ccccccc6))O)))))))C InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 HTSOYRHMEMWMRT-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cO;cOC;CN(C)C IMPPAT3_PHYID013033 CID_317405 Norarmepavine n-norarmepavine CID_317405 CHEMBL510363 SCHEMBL13184886 COc1cc2C(NCCc2cc1OC)Cc1ccc(cc1)O COcccCNCCc6cc%10OC))))))))Ccccccc6))O InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3 NKBBUUNAVOMVER-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CNC IMPPAT3_PHYID013034 CAS_19879-50-6 4'Methyl-n-methylcoclaurine 4'methyl-n-methylcoclaurine COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC COcccccc6))C[C@H]NC)CCcc6ccO)cc6)OC InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 DLDZDBDYUZLISX-QGZVFWFLSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID013035 CID_217213 10-Hydroxy-11-methoxyaporphine hydrochloride 2-hydroxy-1-methoxyaporphine CID_217213 COc1c(O)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3.Cl COccO)cccc6-cccccc6[C@@H]C%10)NC)CC6.Cl InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13;/h3-7,14,20H,8-10H2,1-2H3;1H/t14-;/m1./s1 DDUUROFDEOZAKA-PFEQFJNWSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;Cl;CN(C)C IMPPAT3_PHYID013036 CID_3016864 n-Heptadecadiene n-heptadecadiene CID_3016864 CCCCCCCCCCCCCC=CC=C CCCCCCCCCCCCCC=CC=C InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8-17H2,2H3 PEUHBSAKNWEJHZ-UHFFFAOYSA-N C=CC=CC IMPPAT3_PHYID013037 CID_75519 Methyl tricosanoate methyl tricosanoate CID_75519 CHEBI:143589 ZINC000070455480 4V3POB2675 SCHEMBL891927 MolPort-003-939-690 CCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-2/h3-23H2,1-2H3 VORKGRIRMPBCCZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013038 CID_564550 Linalyl hexanoate linalyl hexanoate CID_564550 70M593F8B8 SCHEMBL874024 CCCCCC(=O)OC(CCC=C(C)C)(C=C)C CCCCCC=O)OCCCC=CC)C)))))C=C))C InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3 ALKCLFLTXBBMMP-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID013039 CID_111664 2,6,6-Trimethylcyclohexene-1-methanol beta-cyclogeraniol CID_111664 CHEBI:167402 ZINC000005766353 SCHEMBL4666701 MolPort-003-846-086 OCC1=C(C)CCCC1(C)C OCC=CC)CCCC6C)C InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3 QWNGCDQJLXENDZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(=C(C)C)C IMPPAT3_PHYID013040 CID_51106 Daurisoline daurisoline CID_51106 CHEMBL2216904 ZINC000085492224 MolPort-020-005-909 COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C COcccccc6OC))))CCN[C@@H]6Ccccccc6))Occcccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))))))C InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 BURJAQFYNVMZDV-FIRIVFDPSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID013041 CID_8434 Ethylparaben ethyl 4-hydroxybenzoate|ethylparaben CID_8434 CHEMBL15841 CHEBI:31575 ZINC000000001392 14255EXE39 SCHEMBL28368 MolPort-000-869-422 CCOC(=O)c1ccc(cc1)O CCOC=O)cccccc6))O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID013042 CID_101229399 Lotusine A lotusine a CID_101229399 CCC([C@@H]1NC(=O)C2[C@H](CCN2C(=O)[C@@H](N(C)C)Cc2ccccc2)Oc2ccc(/C=C\NC1=O)cc2)C CCC[C@@H]NC=O)C[C@H]CCN5C=O)[C@@H]NC)C))Ccccccc6))))))))))))Occcc/C=C\NC%14=O)))))cc6))))))))))))C InChI=1S/C30H38N4O4/c1-5-20(2)26-28(35)31-17-15-21-11-13-23(14-12-21)38-25-16-18-34(27(25)29(36)32-26)30(37)24(33(3)4)19-22-9-7-6-8-10-22/h6-15,17,20,24-27H,5,16,18-19H2,1-4H3,(H,31,35)(H,32,36)/b17-15-/t20?,24-,25-,26-,27?/m0/s1 NHZHWPDWUVLKIB-OFSZBOEISA-N CC1CCCC2CCC(CC2)CC2CCC(C(C)CCC3CCCCC3)C2C(C)CC1 OC1CNC(O)C2C(CCN2C(O)CCC2CCCCC2)OC2CCC(CCN1)CC2 O=C1CNC(=O)C2C(CCN2C(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CC(=O)NC;CN(C(C)=O)C;CN(C)C;cOC IMPPAT3_PHYID013043 CID_5487413 Myricetin 3-O-glucuronide myricetin 3-o-beta-d-glucuronide|myricetin 3-o-glucuronide CID_5487413 CHEMBL458470 CHEBI:75807 ZINC000028538752 SCHEMBL9163753 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 MBWOCQLTCWTIJE-ZUGPOPFOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID013044 CID_27694 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline o-methylcorypalline CID_27694 CHEMBL1196025 ZINC000000391550 SCHEMBL5525085 MolPort-001-832-917 COc1cc2CN(C)CCc2cc1OC COcccCNC)CCc6cc%10OC InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 TXPPKWZEHFNZOE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c(c1)CCNC2 cOC;CN(C)C IMPPAT3_PHYID013045 CID_543579 Pentadecyl acrylate pentadecyl acrylate CID_543579 SCHEMBL77888 CCCCCCCCCCCCCCCOC(=O)C=C CCCCCCCCCCCCCCCOC=O)C=C InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2/h4H,2-3,5-17H2,1H3 GOZDOXXUTWHSKU-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID013046 CID_44577222 Vanilloloside vanilloloside CID_44577222 CHEMBL468568 CHEBI:68967 ZINC000040880628 UU9VCO3B28 SCHEMBL15345361 MolPort-019-936-976 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))CO)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 SIMPNXWTAVEOTO-RKQHYHRCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID013047 CID_12309073 3beta-(alpha-D-Glucopyranosyloxy)stigmasta-5-ene beta-sitosterol 3-o-beta-d-glucoside CID_12309073 ZINC000085645655 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 NPJICTMALKLTFW-KUENWNPSSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@H](C)OC IMPPAT3_PHYID013048 CID_2752274 N-Methylcoclaurine methyl-coclaurine CID_2752274 CHEMBL453292 SCHEMBL12807819 COc1cc2CCN(C(c2cc1O)Cc1ccc(cc1)O)C COcccCCNCc6cc%10O))))Ccccccc6))O)))))))C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 BOKVLBSSPUTWLV-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID013049 CID_188431 3beta-Isodihydrocadambine 3alpha-isodihydrocadambine CID_188431 CHEMBL4566667 ZINC000141142380 SCHEMBL17088392 OC[C@H]1[C@H]2[C@@H](OC=C([C@H]2C[C@H]2N1CCc1c2[nH]c2c1cccc2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H][C@H][C@@H]OC=C[C@H]6C[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1 FCECVXQMCZMWDG-QLIJHQAKSA-N C1CCC(CC2CCCC3CC4C(CCC5C6CCCCC6CC45)CC23)CC1 C1CCC(OC2OCCC3CC4C5NC6CCCCC6C5CCN4CC32)OC1 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CN(C)C;c[nH]c IMPPAT3_PHYID013050 CID_162138 3-Dihydrocadambine 3alpha-dihydrocadambine|3beta-dihydrocadambine|3α-dihydrocadambine|3α-dihydrocadambine CID_162138 CHEMBL4467154 ZINC000095784521 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](O)CN2[C@@H](C3)c3[nH]c4c(c3CC2)cccc4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]O)CN[C@@H]C7)c[nH]ccc5CC9)))cccc6))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1 HNZGKRAKJFZQAY-SBAWYOAKSA-N C1CCC(CC2CCCC3CC4C(CCC23)CCC2C3CCCCC3CC42)CC1 C1CCC(OC2OCCC3CC4C5NC6CCCCC6C5CCN4CCC32)OC1 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CN(C)C;c[nH]c IMPPAT3_PHYID013051 CID_102239771 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid cadambagenic acid|cadambagenic acid CID_102239771 ZINC000238746497 OC(=O)[C@@]12CC[C@@]3([C@@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O OC=O)[C@@]CC[C@@][C@@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))CCCC6))C)C))))C=O)O InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21-,22+,27+,28-,29+,30-/m1/s1 NGAUATZUWHZXEK-PPCDOUCGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID013052 CID_73657079 Cadamine cadamine|cadamine CID_73657079 OCC1c2cncc(c2CC2N1CCc1c2[nH]c2c1cccc2)C(=O)OC OCCccnccc6CCN%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC InChI=1S/C21H21N3O3/c1-27-21(26)16-10-22-9-15-14(16)8-18-20-13(6-7-24(18)19(15)11-25)12-4-2-3-5-17(12)23-20/h2-5,9-10,18-19,23,25H,6-8,11H2,1H3 SIZFHMVDXZLUER-UHFFFAOYSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3CNCCC3CC12 c1ccc2c3c([nH]c2c1)C1Cc2ccncc2CN1CC3 CO;cnc;CN(C)C;c[nH]c;cC(=O)OC IMPPAT3_PHYID013053 CID_11630759 (1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(quinolin-4-yl)methanol dihydrocinchonine CID_11630759 CHEMBL548921 CHEBI:174145 ZINC000013826669 ZPF9J31NM8 SCHEMBL192607 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O CC[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6cccc6))))))))))O InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14-,18+,19-/m0/s1 WFJNHVWTKZUUTR-QAMTZSDWSA-N C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 CN(C)C;CO;cnc IMPPAT3_PHYID013054 CID_12310852 Isococamine isocadamine CID_12310852 COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)[C@@H]1[C@H](C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)[C@@H]([C@@H]1c1ccccc1)c1ccccc1 COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)[C@@H][C@H]C=O)O[C@H]C[C@@H]CC[C@H][C@H]7C=O)OC))))N5C))))))))))[C@@H][C@@H]4cccccc6)))))))cccccc6 InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)30(22-13-9-6-10-14-22)34(33)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+/m0/s1 SYSWFFZJNZSEIZ-VTPKLBEBSA-N CC(CC1CC2CCC(C2)C1)C1C(C(C)CC2CC3CCC(C3)C2)C(C2CCCCC2)C1C1CCCCC1 OC(OC1CC2CCC(C1)N2)C1C(C2CCCCC2)C(C2CCCCC2)C1C(O)OC1CC2CCC(C1)N2 O=C(OC1CC2CCC(C1)N2)C1C(C(=O)OC2CC3CCC(C2)N3)C(c2ccccc2)C1c1ccccc1 CN(C)C;COC(C)=O IMPPAT3_PHYID013055 CID_10552637 Kelampayoside A kelampayoside a CID_10552637 CHEMBL1923077 CHEBI:68963 ZINC000038322012 MolPort-035-706-125 COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC COcccO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6OC)))OC InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1 CKGKQISENBKOCA-FHXQZXMCSA-N C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCO3)O2)cc1 cOC;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID013056 CID_10841818 Kelampayoside B kelampayoside b CID_10841818 ZINC000195949118 COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC COcccO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)COC=O)/C=C/cccccc6)O))O))))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6OC)))OC InChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/b7-5+/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1 CKCXDLPHBUFZPH-YVQWANQJSA-N CC(CCC1CCCCC1)CCC1CCC(CCC2CCCC(CC3CCCCC3)C2)C1 OC(CCC1CCCCC1)OCC1COC(OCC2CCCC(OC3CCCCC3)O2)C1 O=C(C=Cc1ccccc1)OCC1COC(OCC2CCCC(Oc3ccccc3)O2)C1 cOC;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013057 CID_24121289 Picroside III 6-feruloylcatalpol|picroside iii|6-feruloylcatalpol|6’-(4-hydroxy-3-methoxycinnamoyl) catalpol (picroside III)|6’-(4-hydroxy-3-methoxycinnamoyl) catalpol (picroside iii)|Picroside III|picroside 3|picrosides iii CID_24121289 CHEMBL2332349 CHEBI:69800 ZINC000038139690 MolPort-001-741-475 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 RMSKZOXJAHOIER-GGKKSNITSA-N CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID013058 CID_23928135 Picroside IV picroside iv CID_23928135 ZINC000038139738 MolPort-001-741-471 OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@]O[C@H]3[C@H][C@H][C@@H]6[C@@H]OC=C6)))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C24H28O12/c25-10-24-16-13(17(28)21(24)36-24)7-8-32-22(16)35-23-20(31)19(30)18(29)14(34-23)9-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 AKYYFSOMEOHPPO-LQQBYVAQSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CC4CC4C23)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CC4OC4C32)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CC4OC4C32)O1 CO;C[C@]1(C)O[C@H]1C;CO[C@@H](O[C@H]1CCC=CO1)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013059 CID_5281788 Plantamajoside plantamajoside|plantamajoside (3,4-dihydroxy-β-phenethyl-o-β-d-glucopyranosyl (1→3)-4-o-caffeoyl-β-d-glucopyranoside) CID_5281788 CHEBI:8256 ZINC000008234348 MolPort-027-720-902 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 KFEFLPDKISUVNR-QJEHNBJNSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID013060 CID_102316527 Scroside A scroside a CID_102316527 ZINC000255286520 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-35-32(49)33(28(45)24(56-35)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2)57-37-34(30(47)27(44)23(14-39)55-37)58-36-31(48)29(46)26(43)22(13-38)54-36/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1 YZESEXGNLJTMTQ-UTHVASKGSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2OCCCC2OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2OCCCC2OC2CCCCO2)CC(OCCc2ccccc2)O1 CO;CO[C@@H](C)OC;c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID013061 CID_9831187 Scroside B scroside b CID_9831187 ZINC000255237342 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)[C@@H]COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H][C@@H]6O))OCCcccccc6)O))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1 MTKGYCQUEWGDQW-CRVIUCGDSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 CO;CO[C@@H](C)OC;c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID013062 CID_102316528 Scroside C scroside c CID_102316528 ZINC000255280298 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-35-31(49)33(32(24(15-40)55-35)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2)57-37-34(29(47)27(45)23(14-39)54-37)58-36-30(48)28(46)26(44)22(13-38)53-36/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+/m1/s1 XFAHTHMYMDTOTE-ZRIBVGOASA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;cOC;c/C=C/C(=O)OC IMPPAT3_PHYID013063 CID_519465 Dihydronepetalactone dihydronepetalactone|dihydronepetalactone 7|dihydro nepetalactone|dihydronepetalactone n3 CID_519465 SCHEMBL4636087 CC1COC(=O)C2C1CCC2C CCCOC=O)CC6CCC5C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3 LSRNBGXEEKNZHN-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OCCC2CCCC12 COC(=O)C IMPPAT3_PHYID013064 CID_11073784 (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one neonepetalactone CID_11073784 ZINC000014613108 C[C@@H]1COC(=O)C2=C(CC[C@H]12)C C[C@@H]COC=O)C=CCC[C@H]95)))C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1 BDXDSAWGUGHUQP-HTQZYQBOSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OCCC2CCC=C12 COC(=O)C(=C(C)C)C IMPPAT3_PHYID013065 CID_5486616 Nepetalic acid nepetalic acid|Nepetalic acid|nepetalic acid [l]|nepetolactone [2]|nepetolactone [3] CID_5486616 O=C[C@@H]([C@H]1CC[C@@H]([C@H]1C(=O)O)C)C O=C[C@@H][C@H]CC[C@@H][C@H]5C=O)O)))C)))))C InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1 RGTMAXSVLBZNEL-RBXMUDONSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC=O;CC(=O)O IMPPAT3_PHYID013066 CID_131752511 Nepetariaside nepetariaside|Nepetariaside CID_131752511 CHEBI:175434 OCC1OC(OCC(C2CCC(C2C(=O)O)C)C)C(C(C1O)O)O OCCOCOCCCCCCC5C=O)O)))C)))))C))))CCC6O))O))O InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22) NCBSGBLITRBNGW-UHFFFAOYSA-N C1CCC(CCCC2CCCC2)CC1 C1CCC(OCCC2CCCC2)OC1 C1CCC(OCCC2CCCC2)OC1 CO;COC(OC)C;CC(=O)O IMPPAT3_PHYID013067 CID_14020067 Nepetaside nepetaside|Nepetaside CID_14020067 OCC1OC(OC2CC3C(C2C)C(=O)OCC3C)C(C(C1O)O)O OCCOCOCCCCC5C))C=O)OCC6C))))))))))CCC6O))O))O InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3 CUIDBUWFCFYEPL-UHFFFAOYSA-N CC1CCCC2CC(CC3CCCCC3)CC12 OC1OCCC2CC(OC3CCCCO3)CC21 O=C1OCCC2CC(OC3CCCCO3)CC12 CO;COC(OC)C;COC(=O)C IMPPAT3_PHYID013068 CID_528332 Dehydronepetalactone 5,9-dehydronepetalactone CID_528332 CC1CCc2c1c(=O)occ2C CCCCcc5c=O)occ6C InChI=1S/C10H12O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6H,3-4H2,1-2H3 JRMIDKPHJPTJMM-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=c1occc2c1CCC2 coc;c=O IMPPAT3_PHYID013069 CID_10438 Phorone 2,6-dimethyl-2,5-heptadien-4-one|phorone CID_10438 CHEMBL2766015 CHEBI:35572 ZINC000005158492 8F20OEI0MV SCHEMBL157728 MolPort-003-926-596 O=C(C=C(C)C)C=C(C)C O=CC=CC)C)))C=CC)C InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3 MTZWHHIREPJPTG-UHFFFAOYSA-N CC(C)=CC(=O)C=C(C)C IMPPAT3_PHYID013070 CID_120743 Isoiridomyrmecin iridolactone|isoiridomyrmecin|Iridolactone|Isoiridomyrmecin|iridomyrmecin/isoiridomyrmecin|Isoiridomyrmecin CID_120743 C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C C[C@@H]CC[C@@H][C@H]5COC=O)[C@H]6C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m1/s1 LYEFRAMOOLOUKA-XGEHTFHBSA-N CC1CCC2CCCC2C1 OC1CC2CCCC2CO1 O=C1CC2CCCC2CO1 COC(=O)C IMPPAT3_PHYID013071 CID_14133657 Nepetalactam nepetalactam CID_14133657 CHEBI:173445 CC1CCC2C1C(=O)NC=C2C CCCCCC5C=O)NC=C6C InChI=1S/C10H15NO/c1-6-3-4-8-7(2)5-11-10(12)9(6)8/h5-6,8-9H,3-4H2,1-2H3,(H,11,12) UFGRADREDASLJW-UHFFFAOYSA-N CC1CCCC2CCCC12 OC1NCCC2CCCC21 O=C1NC=CC2CCCC12 CC1=CNC(=O)CC1 IMPPAT3_PHYID013072 CID_61527 3-Acetyl-2,5-dimethylfuran 3-acetyl-2,5-dimethyl furan CID_61527 CHEMBL1894194 CHEBI:167367 ZINC000001602945 798V2T7ZBV SCHEMBL873084 MolPort-001-769-614 Cc1oc(c(c1)C(=O)C)C Ccoccc5)C=O)C)))C InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 KBSVBCHYXYXDAG-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(C)=O IMPPAT3_PHYID013073 CID_13612 1-Acetylcyclohexene 1-cyclohexen-1-yl-methyl ketone|1-acetyl cyclohexene CID_13612 ZINC000003860149 7539U6WQBL SCHEMBL310711 MolPort-001-781-465 CC(=O)C1=CCCCC1 CC=O)C=CCCCC6 InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3 LTYLUDGDHUEBGX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C(C)=O)C IMPPAT3_PHYID013074 CID_5318609 (4S)-4,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1-ol isoneomatatabiol CID_5318609 C[C@@H]1COC(C2C1CCC2C)O C[C@@H]COCCC6CCC5C))))))O InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6?,7-,8?,9?,10?/m1/s1 DUQRVHURUWMFMN-ZKMBLSCDSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1CC2CCOCC2C1 COC(O)C IMPPAT3_PHYID013075 CID_442429 (+)-Neomatatabiol neomatatabiol CID_442429 CHEBI:33 C[C@@H]1CO[C@@H]([C@H]2[C@@H]1CC[C@@H]2C)O C[C@@H]CO[C@@H][C@H][C@@H]6CC[C@@H]5C))))))O InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1 DUQRVHURUWMFMN-CHHOWFRJSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1CC2CCOCC2C1 CO[C@H](O)C IMPPAT3_PHYID013076 CID_16062094 Teupolioside teupolioside CID_16062094 ZINC000255264267 88458S9198 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C35H46O20/c1-14-24(43)27(46)32(55-34-28(47)26(45)25(44)21(12-36)51-34)35(50-14)54-31-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(31)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1 SDRRSTAVRUERNC-GUTOYVNHSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID013077 CID_4490284 Deoxyloganic acid 1,5,9-epideoxyloganic acid CID_4490284 CHEBI:167915 OCC1OC(OC2OC=C(C3C2C(C)CC3)C(=O)O)C(C(C1O)O)O OCCOCOCOC=CCC6CC)CC5)))))C=O)O)))))))CCC6O))O))O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22) DSXFHNSGLYXPNG-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(OC1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID013078 CID_129660911 Caffeoyltartronic acid caffeoyltartronic acid CID_129660911 OC(=O)C(C(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)O)O OC=O)CC=O)/C=C/cccccc6)O))O))))))))C=O)O))O InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)12(20,10(16)17)11(18)19/h1-5,13-14,20H,(H,16,17)(H,18,19)/b4-2+ YVUYIEJFBANVBK-DUXPYHPUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;c/C=C/C(C)=O;cO;CO IMPPAT3_PHYID013079 CID_442471 Evodone evodone CID_442471 CHEBI:4949 ZINC000004098382 SCHEMBL351647 C[C@@H]1CC(=O)c2c(C1)occ2C C[C@@H]CC=O)ccC6)occ5C InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1 SMUXTLISYBPIAU-ZCFIWIBFSA-N CC1CCCC2CCCC12 OC1CCCC2OCCC12 O=C1CCCc2occc21 coc;cC(=O)C IMPPAT3_PHYID013080 CID_21672621 3-Epicorosolic acid methyl ester 2alpha,3alpha-dihydroxyurs-12-en-28-oic acid methyl ester CID_21672621 CHEMBL604538 ZINC000049766748 COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)C)C COC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@H]C6C)C))O))O)))))))))))))C))C InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,28+,29-,30-,31+/m1/s1 BRZWXKGDPAZBLF-ZLSCOBDWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID013081 CID_81844 2-Octadecanone 2-octadecanone CID_81844 CHEMBL3273576 ZINC000086050996 SCHEMBL29092 CCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCC=O)C InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3 PJLJQAWUAPNCJC-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013082 CID_12444466 Stigmasta-3,5-dien-7-one β-saccharostenone|stigmasta-3,5-dien-7-one CID_12444466 ZINC000096327921 SCHEMBL4321442 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCC=C2)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=O)C=C[C@]6C)CCC=C6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1 LCFUUGFUQQAYMY-CJAQKTMASA-N CC1CC2CCCCC2C2CCC3CCCC3C12 OC1CC2CCCCC2C2CCC3CCCC3C12 O=C1C=C2C=CCCC2C2CCC3CCCC3C12 CC=CC(=CC(=O)C)C IMPPAT3_PHYID013083 CID_190749 Nepedinol nepedinol CID_190749 ZINC000255262338 OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C OCC=C)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O4/c1-17(16-31)18-8-10-27(4)12-13-28(5)19(24(18)27)14-20(32)25-29(28,6)11-9-21-26(2,3)22(33)15-23(34)30(21,25)7/h18-25,31-34H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 RGQISYCPICNWAQ-AMZTXIEOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID013084 CID_101656239 Nepehinal nepehinal|Nepehinal CID_101656239 ZINC000255281500 O=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C O=CC=C)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O4/c1-17(16-31)18-8-10-27(4)12-13-28(5)19(24(18)27)14-20(32)25-29(28,6)11-9-21-26(2,3)22(33)15-23(34)30(21,25)7/h16,18-25,32-34H,1,8-15H2,2-7H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 XQHQIRVSHQEBJY-AMZTXIEOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C=O;CO IMPPAT3_PHYID013085 CID_21672691 Nepetidone nepetidone|Nepetidone CID_21672691 ZINC000255201911 CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C CC=O)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C InChI=1S/C29H48O4/c1-16(30)17-8-10-26(4)12-13-27(5)18(23(17)26)14-19(31)24-28(27,6)11-9-20-25(2,3)21(32)15-22(33)29(20,24)7/h17-24,31-33H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28+,29+/m0/s1 CEXMUXAEKDKLDQ-KTBZBUBOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(C)=O;CO IMPPAT3_PHYID013086 CID_101289704 (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one nehipetol|Nehipetol CID_101289704 CC1=C2C(=O)c3c(C[C@@]2([C@H](CC1)O)C)occ3C CC=CC=O)ccC[C@@]6[C@H]CC%10))O))C)))occ5C InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1 PFIXJSCFTAVWBW-XHDPSFHLSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2CC2OCCC21 O=C1C2=CCCCC2Cc2occc21 cC(=O)C(=C(C)C)C;CO;coc IMPPAT3_PHYID013087 CHEMSPIDER_10283632 Nepeticin Nepeticin CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24+,25+,27+,28-,29+,30+/m0/s1 CTSXUIWIOTUWDC-HWCYQCNYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C;CO IMPPAT3_PHYID013088 CID_5320439 Pedaliin Pedalin|pedaliin|pedalitin glucoside (pedaliin) CID_5320439 CHEMBL1272196 ZINC000033833252 SCHEMBL9063808 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1 WLDSVYQTJXGHOT-GSVZXUNASA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cOC;cO;c=O;coc IMPPAT3_PHYID013089 CID_12309402 Dustanin dustanin CID_12309402 CHEMBL1928585 CHEBI:69637 ZINC000033495853 O[C@H]1C[C@H]2[C@H](CC[C@@]2([C@@H]2[C@]1(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C)C)C(O)(C)C O[C@H]C[C@H][C@H]CC[C@@]5[C@@H][C@]9C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C))))CO)C)C InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30-/m0/s1 YARKUPNYWCQHFO-ZUXTZSAESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID013090 CID_165219 Solanoside odoroside CID_165219 ZINC000095827457 CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 VPUNMTHWNSJUOG-OHIZAEECSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013091 CID_102093778 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 3-methylbutanoate adigoside CID_102093778 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)CC(C)C)C)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)CCC)C))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C35H54O9/c1-19(2)13-29(37)44-27-17-35(39)25-8-7-22-15-23(43-30-16-26(40-6)32(38)20(3)42-30)9-11-33(22,4)24(25)10-12-34(35,5)31(27)21-14-28(36)41-18-21/h14,19-20,22-27,30-32,38-39H,7-13,15-18H2,1-6H3/t20-,22-,23+,24+,25-,26-,27+,30+,31+,32+,33+,34-,35+/m1/s1 UHDLSEIMWUMGBH-FYGYTTHQSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013092 CID_441840 Adynerin adynerin|adynerin CID_441840 CHEMBL375720 CHEBI:2497 ZINC000008234192 2197H7M23Y MolPort-039-052-725 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 BYZQVAOKDQTHHP-QFUJVLJYSA-N CC1CCC(C2CCC34CC35CCC3CC(CC6CCCCC6)CCC3C5CCC24)C1 OC1CC(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1 O=C1C=C(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1 C[C@H](OC)OC;COC;CO;C[C@]1(C)O[C@@]1(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013093 CID_76962086 Desacetyloleandrin deacetyloleandrin|deacetyl oleandrin|Deacetyl oleandrin CID_76962086 CHEMBL4292704 ZINC000070454691 EBI62AI90G CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1 ROKXRURUBUVHBD-QSHOECCGSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013094 CID_183863 Kaneric acid kaneric acid|Kaneric acid CID_183863 C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CCC[C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1 IONFWKSMWBHQIK-IIJUFBHKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID013095 CID_12313293 Neriantin neriantin|Neriantin CID_12313293 OC[C@H]1OC(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3(C2C(O)C=C3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCO[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6CO)C=C5C=CC=O)OC5)))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18+,20?,21-,23?,24-,25+,26-,27?,28+,29-/m1/s1 RAYDSAOBFLQKKD-BHFSEWEZSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2=CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)CO1 CO;COC(C)OC;CC=C(C1=CC(=O)OC1)C IMPPAT3_PHYID013096 CID_101324843 Neriaside 14-seco-cardenolide|neriaside|Neriaside CID_101324843 ZINC000255224125 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]2(C)[C@@H](O)CC[C@@H]2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CCC=O)[C@@H]6CC[C@@]C)[C@@H]O)CC[C@@H]5C=CC=O)OC5)))))))))))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H46O8/c1-17-28(34)24(35-4)15-27(37-17)38-20-9-11-29(2)19(14-20)5-7-23(31)22(29)10-12-30(3)21(6-8-25(30)32)18-13-26(33)36-16-18/h13,17,19-22,24-25,27-28,32,34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,24-,25+,27+,28+,29+,30-/m1/s1 KUTOHRFWBGRRJP-HKOCHUGDSA-N CC1CCC(C2CCCC2CCC2C(C)CCC3CC(CC4CCCCC4)CCC32)C1 OC1CC(C2CCCC2CCC2C(O)CCC3CC(OC4CCCCO4)CCC32)CO1 O=C1C=C(C2CCCC2CCC2C(=O)CCC3CC(OC4CCCCO4)CCC32)CO1 COC;C[C@H](OC)OC;CO;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013097 CID_10100394 Isoneriucoumaric acid Neriucoumaric acid|isonericoumaric acid CID_10100394 ZINC000255227477 O=C(O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)/C=C/c1ccc(cc1)O O=CO[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O))))))))))C)))))))))/C=C/cccccc6))O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40,42H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1 LPLNPAQMNWFTAI-SVRRIJHPSA-N CC(CCC1CCCCC1)CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 OC(CCC1CCCCC1)OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 O=C(C=Cc1ccccc1)OC1CCC2CCC3C4CCC5CCCCC5C4=CCC3C2C1 c/C=C/C(=O)OC;CC(=O)O;CO;cO;CC=C(C)C IMPPAT3_PHYID013098 CID_44425145 Odoroside A odoroside a|Odoroside A|odoroside a CID_44425145 CHEMBL229259 ZINC000043562143 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 YBZZSZQZDODUAA-FNFYTULRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 C[C@H](OC)OC;COC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013099 CID_101632315 Odoroside K odoroside k|Odoroside K CID_101632315 ZINC000255225509 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 LBCSKUSUYQVKDB-PWPRZKDRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013100 CID_101967000 Oleagenin oleagenin|Oleagenin CID_101967000 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@](C3=O)(C)[C@H](CC1)C1=CC(=O)OC1)C O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C InChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,21+,22-,23+/m1/s1 WLKITKZNBMSWFH-PWJYONHCSA-N CC1CCC(C2CCC34CCC5CCCCC5C3CCC2C4C)C1 OC1CC(C2CCC34CCC5CCCCC5C3CCC2C4O)CO1 O=C1C=C(C2CCC34CCC5CCCCC5C3CCC2C4=O)CO1 CO;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013101 CID_12302949 Urs-12(13)-ene Oleanderene|urs-12-ene|Urs-12-ene CID_12302949 ZINC000138048739 SCHEMBL22273466 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H50/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h10,20-21,23-25H,9,11-19H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1 DGXIUFDVYPIXCI-XRBCGWODSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C IMPPAT3_PHYID013102 CID_189260 Oleanderol Oleanderol CID_189260 SCHEMBL4668413 OC[C@@]12CC[C@@]3([C@@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](CC3)C(=C)C)CO OC[C@@]CC[C@@][C@@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@@H]CC5))C=C)C))))CO InChI=1S/C30H48O3/c1-19(2)20-9-14-29(17-31)15-16-30(18-32)21(25(20)29)7-8-23-27(5)12-11-24(33)26(3,4)22(27)10-13-28(23,30)6/h7,20,22-25,31-33H,1,8-18H2,2-6H3/t20-,22-,23+,24-,25+,27-,28+,29+,30-/m0/s1 MGVRARFPKYMFHG-ZFTKPFTMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID013103 CID_4630 Oxotremorine oxotremorine CID_4630 CHEMBL7634 CHEBI:7851 ZINC000001530795 5RY0UWH1JL SCHEMBL2128 O=C1CCCN1CC#CCN1CCCC1 O=CCCCN5CC#CCNCCCC5 InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2 RSDOPYMFZBJHRL-UHFFFAOYSA-N CC1CCCC1CCCCC1CCCC1 OC1CCCN1CCCCN1CCCC1 O=C1CCCN1CC#CCN1CCCC1 CC(=O)N(C)C;CC#CC;CN(C)C IMPPAT3_PHYID013104 CID_171542 Urechitoxin urechitoxin|Urechitoxin CID_171542 ZINC000095803601 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22-,23-,24+,25-,26-,27+,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-/m0/s1 ITYAEKHTQKSNBZ-LZDXGJHISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;CC(=O)OC;CO[C@@H](C)OC IMPPAT3_PHYID013105 CAS_52628-62-3 16-Dehydroadynerigenin-beta-d-diginoside 16-dehydroadynerigenin-beta-d-diginoside|16-dehydroadynerigenin-beta-d-digitaloside CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC=C5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1 VCVUOYGJEFVXDV-YBQUAYIVSA-N CC1CCC(C2CCC34CC35CCC3CC(CC6CCCCC6)CCC3C5CCC24)C1 OC1CC(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1 O=C1C=C(C2=CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1 COC;CO[C@@H](C)OC;CO;C[C@]1(C)O[C@@]1(C)C;CC=C(C1=CC(=O)OC1)C IMPPAT3_PHYID013106 CID_91886678 Adynerigenin beta-neritrioside adynerigenin-beta-neritrioside CID_91886678 ZINC000252483707 MolPort-039-052-696 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-/m1/s1 FHDXJOXIIORNFS-HRQGBTQPSA-N CC1CCC(C2CCC34CC35CCC3CC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CCC3C5CCC24)C1 OC1CC(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 O=C1C=C(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 COC;C[C@H](OC)OC;C[C@]1(C)O[C@@]1(C)C;CC1=CC(=O)OC1;CO[C@@H](C)OC;CO IMPPAT3_PHYID013107 CID_101630857 Adynerigenin beta-odorotrioside adynerigenin-beta-odorotrioside CID_101630857 ZINC000255245005 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H64O18/c1-18-34(59-37-32(50)30(48)28(46)24(58-37)17-54-36-31(49)29(47)27(45)23(15-43)57-36)35(52-4)33(51)38(55-18)56-21-6-9-39(2)20(14-21)5-11-41-25(39)8-10-40(3)22(7-12-42(40,41)60-41)19-13-26(44)53-16-19/h13,18,20-25,27-38,43,45-51H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-/m1/s1 NHKSOXLLXSSPRN-BVPVVMNGSA-N CC1CCC(C2CCC34CC35CCC3CC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CCC3C5CCC24)C1 OC1CC(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 O=C1C=C(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 COC;CO;CO[C@@H](C)OC;C[C@]1(C)O[C@@]1(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013108 CID_54396466 Methyl 8,16-dihydroxyhexadecanoate methyl 8,16-dihydroxyhexadecanoate CID_54396466 OCCCCCCCCC(CCCCCCC(=O)OC)O OCCCCCCCCCCCCCCCC=O)OC)))))))))O InChI=1S/C17H34O4/c1-21-17(20)14-10-6-5-9-13-16(19)12-8-4-2-3-7-11-15-18/h16,18-19H,2-15H2,1H3 VKHWETGILILUMN-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID013109 CID_100630 Neridienone A neridienone a|Neridienone A CID_100630 CHEMBL375572 SCHEMBL13833038 O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C O=CCC[C@]C=C6)C=C[C@@H][C@@H]6C[C@@H]O)[C@][C@H]6CC=C5C=O)C))))))C)))))))))C InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 UYGZZVKOVWATFR-GGLFOPPFSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2C=CC3C4CC=CC4CCC3C2CC1 CC(=O)C=C(C)C=CC;CO;CC=C(C(C)=O)C IMPPAT3_PHYID013110 CID_44418781 Neridienone B neridienone b|Neridienone B CID_44418781 CHEMBL219812 ZINC000040576706 MolPort-035-706-289 OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O OC[C@H][C@H]CC[C@@H][C@]5C)C=O)C[C@H][C@H]6C=CC=CC=O)CC[C@]%106C))))))))))))))))))O InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1 NCBLKWGLSQARQJ-BJSXQCTJSA-N CC1CCC2C(CCC3C4CCCC4C(C)CC23)C1 OC1CCC2C(CCC3C4CCCC4C(O)CC23)C1 O=C1C=C2C=CC3C4CCCC4C(=O)CC3C2CC1 CO;CC(=O)C;CC(=O)C=C(C)C=CC IMPPAT3_PHYID013111 CID_101994 6-Dehydroprogesterone 12 beta-hydroxypregna-4,6-dien-3,20-dione (v) CID_101994 CHEMBL4101936 ZINC000005167143 EF38VA583P SCHEMBL606817 MolPort-005-940-383 O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C O=CCC[C@]C=C6)C=C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C)))))))))C InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 JGMOKGBVKVMRFX-LEKSSAKUSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2C=CC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C=CC;CC(C)=O IMPPAT3_PHYID013112 CID_7551 Barban karabin CID_7551 CHEMBL1570161 CHEBI:33421 ZINC000001652009 33306K781F SCHEMBL59626 ClCC#CCOC(=O)Nc1cccc(c1)Cl ClCC#CCOC=O)Ncccccc6)Cl InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) MCOQHIWZJUDQIC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CCl;CC#CC;cNC(=O)OC;cCl IMPPAT3_PHYID013113 CID_16083124 (20S,28S)-28-Methoxy-20,28-epoxytaraxasterane-3beta-ol 20beta28-epoxy-28alpha-methoxytaraxasteran-3beta-ol CID_16083124 CHEMBL500910 ZINC000042808074 CO[C@H]1O[C@@]2(C)CC[C@]31CC[C@@]1([C@@H]([C@H]3[C@@H]2C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C CO[C@H]O[C@@]C)CC[C@@]6CC[C@@][C@@H][C@H]6[C@@H]%10C)))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C31H52O3/c1-19-24-20-9-10-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,6)28(20,5)15-17-31(24)18-16-30(19,7)34-25(31)33-8/h19-25,32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30-,31+/m0/s1 KODHIHGBCAPDKG-GCWNOTCBSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC1)CC23 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3 CO;CO[C@H](C)OC IMPPAT3_PHYID013114 CID_16083125 (20S)-20,28-Epoxytaraxastera-21-ene-3beta-ol 20beta28-epoxytaraxaster-21-en-3beta-ol CID_16083125 CHEMBL524438 ZINC000042889287 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@H](C)[C@@](C)(OC1)C=C3)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)[C@@]C)OC6))C=C6)))))))))))))C)))))C InChI=1S/C30H48O2/c1-19-24-20-8-9-22-26(4)12-11-23(31)25(2,3)21(26)10-13-28(22,6)27(20,5)14-16-30(24)17-15-29(19,7)32-18-30/h15,17,19-24,31H,8-14,16,18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-,30-/m0/s1 DNRPRCNFCIXWMI-RWENRCFFSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC1)CC23 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3 C1=CC23CCC4C5CCC6CCCCC6C5CCC4C2CC1OC3 CO;COC;CC=CC IMPPAT3_PHYID013115 CID_21580512 28-Norurs-12-ene-3beta,17beta-diol 28-nor-urs-12-ene-3beta17beta-diol CID_21580512 CHEMBL497269 ZINC000040973560 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))O InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,26+,27-,28-,29+/m1/s1 OHURLQYFJBUGGV-SQPCZADNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID013116 CID_44583863 28-Norurs-12-ene-3beta-ol 28-norurs-12-en-3beta-ol CID_44583863 CHEMBL498255 ZINC000040974686 SCHEMBL4913280 C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O C[C@@H]CC[C@H][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1 PGJJEFIRPZZQMS-CJKXXWDTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID013117 CID_44583866 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetaldehyde 3beta-hydroxyurs-12-en-28-aldehyde CID_44583866 CHEMBL497040 ZINC000040424989 O=CC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C O=CC[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C InChI=1S/C31H50O2/c1-20-10-15-31(18-19-32)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(33)27(3,4)23(28)11-14-30(24,29)7/h8,19-21,23-26,33H,9-18H2,1-7H3/t20-,21+,23+,24-,25+,26+,28+,29-,30-,31-/m1/s1 XVYNHNJCVHARPC-JFEQRZBLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC=C(C)C;CO IMPPAT3_PHYID013118 CID_11113483 Oleanderolide 3beta12alpha-dihydroxyoleanan-2813beta-olide CID_11113483 CHEMBL498230 ZINC000013558218 O[C@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@@]31OC(=O)[C@]1([C@H]3CC(C)(C)CC1)CC2)C)C)(C)C)O O[C@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@]%14OC=O)[C@][C@H]5CCC)C)CC6)))))CC7))))))C))C)))))C)C))O InChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1 CXELEGXSGVFEND-NVTHVPAHSA-N CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 CO;COC(=O)C IMPPAT3_PHYID013119 CID_44583862 3beta,13-Dihydroxyurs-11-en-28-oic acid 3beta13beta-dihydroxyurs-11-en-28-oic acid CID_44583862 CHEMBL498254 ZINC000049888746 SCHEMBL4908094 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))[C@@]O)C=C[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-18-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(29)19(18)2/h10,15,18-23,31,34H,8-9,11-14,16-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 APGMOSJLBDURNK-RUOWOPRNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)O;CO;CC=CC IMPPAT3_PHYID013120 CID_44583857 (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid 3beta20alpha-dihydroxyurs-21-en-28-oic acid CID_44583857 CHEMBL524527 ZINC000042891316 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@](C)(O)CC1)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@]C)O)CC6)))))C=O)O))))))))))C)))))C InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1 WJCIWKNYROGCFD-XOVAVQBPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO;CC(=O)O IMPPAT3_PHYID013121 CID_12001894 (3beta)-3,27-Dihydroxyolean-12-en-28-oic acid 3beta27-dihydroxy-12-oleanen-28-oic acid CID_12001894 CHEMBL498636 CHEBI:71171 ZINC000032022921 SCHEMBL4668032 OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O OC[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))CCCC6))C)C))))C=O)O InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1 ADBMMSFXIFGNAX-MDAIVZGXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID013122 CID_44583858 3beta,27-Dihydroxyurs-12-ene-28-oic acid 3beta27-dihydroxy-12-ursen-28-oic acid CID_44583858 CHEMBL524080 ZINC000040976192 SCHEMBL19858817 OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O OC[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O InChI=1S/C30H48O4/c1-18-9-14-29(25(33)34)15-16-30(17-31)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21+,22-,23+,24+,27+,28-,29+,30+/m1/s1 YBQHMGFOAOJZCG-PDGODTHUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID013123 CID_547749 2-Cyclobutyl-2-propanol 2-cyclobutyl-2-propanol CID_547749 ZINC000002564190 SCHEMBL3145985 CC(C1CCC1)(O)C CCCCCC4))))O)C InChI=1S/C7H14O/c1-7(2,8)6-4-3-5-6/h6,8H,3-5H2,1-2H3 XVOCZBPSPXMFPW-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 CO IMPPAT3_PHYID013124 CID_10949 6-Methyl-1,3,5-triazine-2,4-diamine 2,4-diamino-6-methyl-1,3,5-triazine CID_10949 CHEMBL1738722 CHEBI:72475 ZINC000001555389 SCHEMBL36733 MolPort-046-861-144 Cc1nc(N)nc(n1)N CcncN)ncn6)N InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) NJYZCEFQAIUHSD-UHFFFAOYSA-N C1CCCCC1 C1NCNCN1 c1ncncn1 cnc;cN IMPPAT3_PHYID013125 CID_91699070 2,6-Di-O-methyl-d-galactopyranose 2,6-di-o-methyl-d-galactopyranose CID_91699070 COC[C@@H]1OC(O)[C@H]([C@H]([C@H]1O)O)OC COC[C@@H]OCO)[C@H][C@H][C@H]6O))O))OC InChI=1S/C8H16O6/c1-12-3-4-5(9)6(10)7(13-2)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7-,8?/m0/s1 CJUQCEZPMNQPIV-CGRSDTJUSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;COC(O)C;CO IMPPAT3_PHYID013126 CID_3516 Guaifenesin guaifenesin CID_3516 CHEMBL980 CHEBI:5551 495W7451VQ SCHEMBL4321 MolPort-001-759-987 OCC(COc1ccccc1OC)O OCCCOcccccc6OC))))))))))O InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 HSRJKNPTNIJEKV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID013127 CID_566112 1,2-Ethanediol, 1-(2-furanyl)- hydroxymethylfurfurol CID_566112 SCHEMBL371100 OCC(c1ccco1)O OCCcccco5)))))O InChI=1S/C6H8O3/c7-4-5(8)6-2-1-3-9-6/h1-3,5,7-8H,4H2 YOSOKWRRCVPEJS-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;coc IMPPAT3_PHYID013128 CID_44258131 5-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one luteolin-5-o-rutinoside CID_44258131 OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)Oc1cc(O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))OcccO)ccc6c=O)cco6)cccccc6)O))O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-17-6-11(28)5-16-19(17)14(31)7-15(40-16)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9?,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1 VMSNOYODYWRTOP-IWBIYOEOSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 CO;coc;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;c=O IMPPAT3_PHYID013129 CID_14392981 Dimethyl 4-O-methylhexopyranosiduronate methyl(4-o-methyl-alpha-d-mannopyranoside)uronate CID_14392981 CO[C@H]1O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)OC CO[C@H]O[C@H]C=O)OC)))[C@H][C@@H][C@H]6O))O))OC InChI=1S/C9H16O7/c1-13-6-4(10)5(11)9(15-3)16-7(6)8(12)14-2/h4-7,9-11H,1-3H3/t4-,5-,6+,7+,9+/m1/s1 VRQGSFPALWCJBE-RQYWWVFRSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@H](C)OC;COC(C)=O;CO;COC IMPPAT3_PHYID013130 CID_5365667 9,17-Octadecadienal, (Z)- 9, 17-octadecadienal (z)|(z)-9,17-octadecadienal|9,17-Octadecadienal, (Z)- CID_5365667 SCHEMBL3966133 C=CCCCCCC/C=C\CCCCCCCC=O C=CCCCCCC/C=C\CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9- RXORHYFDDNAOQS-KTKRTIGZSA-N C=CC;C/C=C\C;CC=O IMPPAT3_PHYID013131 CID_541755 2-Propyl-tetrahydropyran-3-ol 2-propyltetrahydropyran-3-ol|2-Propyl-tetrahydropyran-3-ol CID_541755 CCCC1OCCCC1O CCCCOCCCC6O InChI=1S/C8H16O2/c1-2-4-8-7(9)5-3-6-10-8/h7-9H,2-6H2,1H3 SMMBPJGNKCWQPY-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC IMPPAT3_PHYID013132 CID_95347 Abietan-18-oic acid tetrahydroabietic acid CID_95347 SCHEMBL12547269 CC(C1CCC2C(C1)CCC1C2(C)CCCC1(C)C(=O)O)C CCCCCCCC6)CCCC6C)CCCC6C)C=O)O)))))))))))))))C InChI=1S/C20H34O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-17H,5-12H2,1-4H3,(H,21,22) YPGLTKHJEQHKSS-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 CC(=O)O IMPPAT3_PHYID013133 CID_98673 4-Tridecanone 4-tridecanone CID_98673 CHEMBL1922860 ZINC000001606024 SCHEMBL11782997 CCCCCCCCCC(=O)CCC CCCCCCCCCC=O)CCC InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3 JWSRUPAFLPWLNO-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013134 CID_556196 7,10,13-Hexadecatrienoic acid methyl ester methyl ester of 7,10,13 hexadecatrienoic acid CID_556196 CCC=CCC=CCC=CCCCCCC(=O)OC CCC=CCC=CCC=CCCCCCC=O)OC InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3 DUOCBVNCDAEWTB-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID013135 CID_5319737 8,11-Octadecadienoic acid, methyl ester methyl ester of 8,11-octadecadienoic acid CID_5319737 ZINC000070454263 SCHEMBL2272748 CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC CCCCCC/C=C/C/C=C/CCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+ IQTMIKSIMGHIIR-MVKOLZDDSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID013136 CID_543418 Methyl 13-octadecenoate methyl ester of trans-13 octadecenoic acid CID_543418 CCCCC=CCCCCCCCCCCCC(=O)OC CCCCC=CCCCCCCCCCCCC=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3 OPLQDSJPOHPOSZ-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID013137 CID_101042548 Oleoside oleoside|Oleoside CID_101042548 CHEMBL4174698 ZINC000096023830 MolPort-039-052-603 C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C/C=C/[C@@H]OC=C[C@H]/6CC=O)O))))C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1 PNMNSRMFRJNZFD-IPEIANHJSA-N CC1CCCCC1CC1CCCCC1 CC1CCCOC1OC1CCCCO1 C=C1CC=COC1OC1CCCCO1 C/C=C1\CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID013138 CID_15558417 Adynerigenine adynerigenin CID_15558417 O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H32O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1 NPQJYTKOLRTWRO-BGKNSHFJSA-N CC1CCC(C2CCC34CC35CCC3CCCCC3C5CCC24)C1 OC1CC(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1 O=C1C=C(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1 CO;C[C@]1(C)O[C@@]1(C)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013139 CID_434211 Oleaside A oleaside a CID_434211 CHEMBL1966393 COC1CC(OC2CCC3(C(C2)CCC24C3CCC(C4=O)(C)C(CC2)C2=CC(=O)OC2)C)OC(C1O)C COCCCOCCCCCC6)CCCC6CCCC6=O))C)CCC8))C=CC=O)OC5))))))))))))))C))))))OCC6O))C InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3 DFDVWAJDFYYBAC-UHFFFAOYSA-N CC1CCC(C2CCC34CCC5CC(CC6CCCCC6)CCC5C3CCC2C4C)C1 OC1CC(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4O)CO1 O=C1C=C(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4=O)CO1 COC(C)OC;COC;CO;CC(=O)C;CC1=CC(=O)OC1 IMPPAT3_PHYID013140 CID_11701599 Phenyl glucoside phenyl glucoside CID_11701599 SCHEMBL187907 OC[C@H]1OC(Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOcccccc6)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12?/m1/s1 NEZJDVYDSZTRFS-OZRWLHRGSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC IMPPAT3_PHYID013141 CID_11305849 (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one Nic-1|nicandrenone|Nicandrenone CID_11305849 ZINC000044404823 SCHEMBL17241083 C[C@H]([C@@H]1O[C@@H](O)[C@@]2([C@@](C1)(C)O2)C)c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O C[C@H][C@@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))cccccc6)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m0/s1 PWHVEHULNLETOV-MVFMJHTJSA-N CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)CC4CCC3C12 OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)CC4CCC3C12 O=C1C=CCC2C3OC3C3c4ccc(CC5CC6OC6CO5)cc4CCC3C12 CO;C[C@]12CCO[C@@H](O)[C@@]1(C)O2;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID013142 CID_68488 2,4'-Bipyridine 2,4'-dipyridyl CID_68488 CHEMBL1867574 ZINC000001846500 C6SN6RU851 SCHEMBL169510 MolPort-006-111-879 n1ccc(cc1)c1ccccn1 nccccc6))cccccn6 InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H RMHQDKYZXJVCME-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCNCC2)NC1 c1ccc(-c2ccncc2)nc1 cnc IMPPAT3_PHYID013143 CID_6428985 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one 8,9-dehydrotheaspirone CID_6428985 O=C1CC2(OC1C)C(=CC=CC2(C)C)C O=CCCOC5C)))C=CC=CC6C)C)))))C InChI=1S/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3 XGVYEIAYIQAWHE-UHFFFAOYSA-N CC1CCC2(CCCCC2)C1 OC1COC2(CCCCC2)C1 O=C1COC2(C=CC=CC2)C1 CC(=O)C;COC;CC1=CC=CCC1 IMPPAT3_PHYID013144 CID_11388 Anatabine anatabine|anatabine CID_11388 CHEMBL3640772 CHEBI:2705 ZINC000002555297 5PP654XB7D SCHEMBL229515 MolPort-047-134-012 C1=CC[C@H](NC1)c1cccnc1 C=CC[C@H]NC6))ccccnc6 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1 SOPPBXUYQGUQHE-JTQLQIEISA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)NC1 C1=CCC(c2cccnc2)NC1 CC=CC;cnc;CNC IMPPAT3_PHYID013145 CID_12300193 Bombiprenone bombiprenone|6,10,14,18,22,26, 30,34- octamethyl-5,9,13,17,21,25,29,33,-pentatri- acontaoctaen-2-one (bombiprenone)|6,10,14,18,22,26, 30,34- octamethyl-5,9,13,17,21,25,29,33,-pentatri- acontaoctaen-2-one (bombiprenone) CID_12300193 ZINC000096023586 SCHEMBL7944381 C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C C/C=C\CC/C=C/CC/C=C/CC/C=C/CCC=O)C)))))/C)))))/C)))))/C)))))/CC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))\C)))))\C)))))\C InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ RPUKUBKVRRNJDI-WDXILIIOSA-N C/C=C(\C)C;C/C=C(/C)C;CC=C(C)C;CC(C)=O IMPPAT3_PHYID013146 CID_15241251 1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol driman-8-ol CID_15241251 SCHEMBL12794160 CC1C(C)(O)CCC2C1(C)CCCC2(C)C CCCC)O)CCCC6C)CCCC6C)C InChI=1S/C15H28O/c1-11-14(4)9-6-8-13(2,3)12(14)7-10-15(11,5)16/h11-12,16H,6-10H2,1-5H3 XSGDPVPUQBOYGK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID013147 CID_10879261 (1S,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol driman-8,11-diol CID_10879261 ZINC000004854762 SCHEMBL385019 OC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C OC[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C15H28O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4,17)12(14)10-16/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15+/m0/s1 MLWFPIRGSGERCY-MYZSUADSSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID013148 CID_442371 Glutinosone glutinosone|Glutinosone CID_442371 CHEBI:5440 ZINC000015261693 CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@H]6C%10))C))O InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1 AUWWCTMETLOZSD-HEQLZXTPSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 C=C(C)C;CC(=CC(=O)C)C;CO IMPPAT3_PHYID013149 CID_11019783 (6S,7aS)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one isololiolide|Isololiolide CID_11019783 ZINC000001565392 SCHEMBL16057196 MolPort-046-790-415 O[C@@H]1C[C@]2(C)OC(=O)C=C2C(C1)(C)C O[C@@H]C[C@]C)OC=O)C=C5CC9)C)C InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m0/s1 XEVQXKKKAVVSMW-CPCISQLKSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCCCC2O1 CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013150 CID_441561 Cucumopine mikimopine|Mikimopine CID_441561 CHEBI:3937 MolPort-046-196-580 OC(=O)CC[C@@]1(N[C@@H](Cc2c1nc[nH]2)C(=O)O)C(=O)O OC=O)CC[C@@]N[C@@H]Ccc6nc[nH]5))))))C=O)O))))C=O)O InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1 XGCZNSAJOHDWQS-KGFZYKRKSA-N C1CCC2CCCC2C1 C1CC2NCNC2CN1 c1nc2c([nH]1)CCNC2 CC(=O)O;CNC;cnc;c[nH]c IMPPAT3_PHYID013151 CID_10249 Nicotyrine nicotyrine|Nicotyrine CID_10249 CHEMBL1522291 CHEBI:7564 ZINC000000899046 XN4R1LH79Y SCHEMBL2996756 MolPort-000-004-736 Cn1cccc1c1cccnc1 Cncccc5ccccnc6 InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 RYFOJXFXERAMLS-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(-c2ccc[nH]2)c1 cn(C)c;cnc IMPPAT3_PHYID013152 CID_528367 1-(2-(Pyridin-3-yl)pyrrolidin-1-yl)ethanone nornicotine, n-acetyl|Nornicotine, N-acetyl CID_528367 MolPort-020-251-155 CC(=O)N1CCCC1c1cccnc1 CC=O)NCCCC5ccccnc6 InChI=1S/C11H14N2O/c1-9(14)13-7-3-5-11(13)10-4-2-6-12-8-10/h2,4,6,8,11H,3,5,7H2,1H3 SSABMTSCLQGWBB-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2CCCN2)c1 CC(=O)N(C)C;cnc IMPPAT3_PHYID013153 CID_528369 Nornicotine, N-formyl nornicotine, n-formyl|Nornicotine, N-formyl CID_528369 MolPort-003-847-498 O=CN1CCCC1c1cccnc1 O=CNCCCC5ccccnc6 InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2 GQLSEYOOXBRDFZ-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2CCCN2)c1 CN(C=O)C;cnc IMPPAT3_PHYID013154 CID_101324914 Oxyglutinosone oxyglutinosone|Oxyglutinosone CID_101324914 ZINC000238748827 CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@]2(C1)O)C)O CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@]6C%10)O))C))O InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3/t9-,10-,13-,14-/m1/s1 WTKMNNYAWXFDHL-DMTCVQMQSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 C=C(C)C;CC(=CC(=O)C)C;CO IMPPAT3_PHYID013155 CID_442387 Phytuberin phytuberin|Phytuberin CID_442387 CHEBI:8196 RR00OUQ5B6 SCHEMBL5912276 CC(=O)OC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(C)C CC=O)OC[C@@H]CC[C@@][C@@]C6)OC=C[C@@]5C)OC8)))))))C)))))C)C InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 YARAJYKHRCCDLG-XLNGHYISSA-N C1CCC23CCCC2CCC3C1 C1CCC23OCCC2OCC3C1 C1=CC2OCC3CCCCC32O1 COC(C)=O;C1=COCC1;COC IMPPAT3_PHYID013156 CID_15601426 Phytuberol phytuberol|Phytuberol CID_15601426 Z77VOK36QF SCHEMBL5912203 CC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(O)C CC[C@@H]CC[C@@][C@@]C6)OC=C[C@@]5C)OC8)))))))C)))))O)C InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1 ZOEXGOVAOFIZLY-FAAHXZRKSA-N C1CCC23CCCC2CCC3C1 C1CCC23OCCC2OCC3C1 C1=CC2OCC3CCCCC32O1 C1=COCC1;COC;CO IMPPAT3_PHYID013157 CID_14454061 Solanofuran solanofuran|Solanofuran CID_14454061 SCHEMBL11884802 CC(=O)CCC(c1occ(c1)C)C(C)C CC=O)CCCcoccc5)C)))))CC)C InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 NCBKUTILUODENZ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC(C)=O;coc IMPPAT3_PHYID013158 CID_101683063 11-Nor-8-hydroxy-9-drimenone 11-nor-8-hydroxy-9-drimenone CID_101683063 O=C1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C O=C[C@]C)O)CCC[C@]6C)CCCC6C)C InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10?,13-,14+/m0/s1 KXQDMRUVBISRKM-INPHSSGZSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCCC12 CC(=O)C;CO IMPPAT3_PHYID013159 CID_6451337 Solanone (+)-solanone|solanone CID_6451337 233MY0C8V7 SCHEMBL322675 CC(=O)CC[C@H](C(C)C)/C=C/C(=C)C CC=O)CC[C@H]CC)C))/C=C/C=C)C InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+ PQDRXUSSKFWCFA-SOFGYWHQSA-N CC(C)=O;C=C(C)/C=C/C IMPPAT3_PHYID013160 CID_7670 N-Ethylaniline 0-ethylaniline CID_7670 CHEMBL455541 CHEBI:34870 ZINC000012358766 7E45L4I2PS SCHEMBL7709 MolPort-001-770-224 CCNc1ccccc1 CCNcccccc6 InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 OJGMBLNIHDZDGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC IMPPAT3_PHYID013161 CID_13194822 Unii-VB9QK4ixw4 norsolanadione CID_13194822 VB9QK4IXW4 CC(=O)CC[C@H](C(C)C)/C=C/C(=O)C CC=O)CC[C@H]CC)C))/C=C/C=O)C InChI=1S/C12H20O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9,12H,6,8H2,1-4H3/b7-5+ LMQNNMSEZLHCKT-FNORWQNLSA-N CC(C)=O;CC(=O)/C=C/C IMPPAT3_PHYID013162 CID_27919 N'-Nitrosonornicotine n'-nitrosonornicotine CID_27919 CHEMBL434108 CHEBI:80502 SCHEMBL12894032 MolPort-006-395-451 O=NN1CCCC1c1cccnc1 O=NNCCCC5ccccnc6 InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 XKABJYQDMJTNGQ-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CNCC(C2CCCN2)C1 c1cncc(C2CCCN2)c1 CN(N=O)C;cnc IMPPAT3_PHYID013163 CID_91749226 4-Hydroxy-beta-damascone 4-hydroxy-β-damascone|4-hydroxy-β-damascone CID_91749226 C/C=C/C(=O)C1=CCC(CC1(C)C)O C/C=C/C=O)C=CCCCC6C)C)))O InChI=1S/C12H18O2/c1-4-5-11(14)10-7-6-9(13)8-12(10,2)3/h4-5,7,9,13H,6,8H2,1-3H3/b5-4+ ZFOVDQCWKGLFBS-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C(=O)/C=C/C)C;CO IMPPAT3_PHYID013164 CID_5280559 N-Caffeoylputrescine caffeoylputrescine|caffeoylputrescine CID_5280559 CHEBI:17417 ZINC000001529571 ZE5I4Z92IW SCHEMBL1675934 MolPort-044-727-315 NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O NCCCCNC=O)/C=C/cccccc6)O))O InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+ KTZNZCYTXQYEHT-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;c/C=C/C(=O)NC;cO IMPPAT3_PHYID013165 CID_528365 Anatabine, N-formyl n'-formylanatabine CID_528365 O=CN1CC=CCC1c1cccnc1 O=CNCC=CCC6ccccnc6 InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2 IIXFXMGADSMCLR-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCNC2)NC1 C1=CCC(c2cccnc2)NC1 CN(C=O)C;CC=CC;cnc IMPPAT3_PHYID013166 CID_68123 Nicotelline nicotelline CID_68123 CHEMBL3640784 ZINC000013208892 7AO144V8IZ SCHEMBL1760672 c1ccc(cn1)c1ccnc(c1)c1cccnc1 cccccn6))cccncc6)ccccnc6 InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H OILSPHJMIPYURT-UHFFFAOYSA-N C1CCC(C2CCCC(C3CCCCC3)C2)CC1 C1CNCC(C2CCNC(C3CCCNC3)C2)C1 c1cncc(-c2ccnc(-c3cccnc3)c2)c1 cnc IMPPAT3_PHYID013167 CID_5460362 D-alanyl-D-alanine d-alanyl-d-alanine CID_5460362 CHEMBL299420 CHEBI:57822 ZINC000001532807 1BVK9QMW8G SCHEMBL476353 MolPort-004-813-921 C[C@H](C(=O)O)NC(=O)[C@H](N)C C[C@H]C=O)O))NC=O)[C@H]N)C InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1 DEFJQIDDEAULHB-QWWZWVQMSA-N CC(=O)O;CNC(C)=O;CN IMPPAT3_PHYID013168 CID_91748581 12,15-Epoxy-12,14-labdadien-8-ol 12,15-epoxy-12,14-labdadien-8-ol CID_91748581 Cc1ccoc1C[C@@H]1C(C)(O)CCC2[C@@]1(C)CCCC2(C)C Ccccoc5C[C@@H]CC)O)CCC[C@@]6C)CCCC6C)C InChI=1S/C20H32O2/c1-14-8-12-22-15(14)13-17-19(4)10-6-9-18(2,3)16(19)7-11-20(17,5)21/h8,12,16-17,21H,6-7,9-11,13H2,1-5H3/t16?,17-,19+,20?/m0/s1 GWTHBPSLWRXRSF-OWODTTCDSA-N C1CCC(CC2CCCC3CCCCC32)C1 C1COC(CC2CCCC3CCCCC32)C1 c1coc(CC2CCCC3CCCCC32)c1 CO;coc IMPPAT3_PHYID013169 CID_21368 Damascenine damascenine|Damascenine CID_21368 CHEBI:4311 ZINC000000900009 2TU4DLG5R3 SCHEMBL2684575 COC(=O)c1cccc(c1NC)OC COC=O)cccccc6NC)))OC InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 ZRWJIZYZTLTXJI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cNC;cOC IMPPAT3_PHYID013170 CID_11171084 Methyl Benzenecarboperoxoate methoxyl benzoate CID_11171084 SCHEMBL22832 COOC(=O)c1ccccc1 COOC=O)cccccc6 InChI=1S/C8H8O3/c1-10-11-8(9)7-5-3-2-4-6-7/h2-6H,1H3 IZYBEMGNIUSSAX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OOC IMPPAT3_PHYID013171 CID_69199 2,4-Dihydroxyphenylacetic acid 24-dihydroxyphenylacetic acid CID_69199 ZINC000001845974 LHB7I6AA5X SCHEMBL156238 MolPort-006-112-075 OC(=O)Cc1ccc(cc1O)O OC=O)Ccccccc6O)))O InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12) FSQDURCMBCGCIK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO IMPPAT3_PHYID013172 CID_11402337 Nigellicine nigellicine|Nigellicine CID_11402337 CHEBI:168947 ZINC000195853999 Cc1cc(=O)c2-c(c1)n1CCCCn1c2C(=O)O Cccc=O)c-cc6)nCCCCn6c9C=O)O InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18) FEJTUHSIRAJLOJ-UHFFFAOYSA-N CC1CCCC2C1CC1CCCCC12 OC1CCCC2C1CN1CCCCN21 O=c1cccc2n3n(cc1-2)CCCC3 c=O;cn(n(c)C)C;cC(=O)O IMPPAT3_PHYID013173 CID_20725 6,7-Dimethoxy-1-methylisoquinoline nigellimine|Nigellimine CID_20725 ZINC000001705987 SCHEMBL3974591 COc1cc2c(C)nccc2cc1OC COccccC)nccc6cc%10OC InChI=1S/C12H13NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h4-7H,1-3H3 VBMZFACBWDZUSM-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2cnccc2c1 cOC;cnc IMPPAT3_PHYID013174 CHEMSPIDER_28713621 Nigellimine n-oxide Nigellimine N-oxide COc1cc2c(cc1OC)cc[n+](c2C)[O-] COcccccc6OC))))cc[n+]c6C))[O-] InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3 GVQWAJKTFATJEW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CNCCC2C1 c1ccc2c[nH+]ccc2c1 cOC;c[n+]([O-])c IMPPAT3_PHYID013175 CID_136828302 Nigellidine Nigellidine|nigellidine CID_136828302 Cc1cc(=O)c2-c(c1)n1CCCCn1c2c1ccc(cc1)O Cccc=O)c-cc6)nCCCCn6c9cccccc6))O InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3 HJKNBAAMIKPHJF-UHFFFAOYSA-N CC1CCCC2C3CCCCC3C(C3CCCCC3)C12 OC1CCCC2C1C(C1CCCCC1)N1CCCCN21 O=c1cccc2n3n(c(-c4ccccc4)c1-2)CCCC3 cn(n(c)C)C;cO;c=O IMPPAT3_PHYID013176 CID_101850207 (1R,4S,5R)-4-methoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane cis-4-methoxythujane CID_101850207 CO[C@@]1(C)CC[C@]2([C@H]1C2)C(C)C CO[C@@]C)CC[C@][C@H]5C3))CC)C InChI=1S/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3/t9-,10-,11+/m0/s1 SCWGDYORLGVQND-GARJFASQSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 COC IMPPAT3_PHYID013177 CID_129845680 trans-4-Methoxythujane trans-4-methoxythujane CID_129845680 CHEBI:167333 COC1(C)CC[C@]2([C@H]1C2)C(C)C COCC)CC[C@][C@H]5C3))CC)C InChI=1S/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3/t9-,10?,11+/m0/s1 SCWGDYORLGVQND-KHUXNXPUSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 COC IMPPAT3_PHYID013178 CID_5371122 3-Buten-2-one, 4-(1,2,6,6-tetramethyl-2-cyclohexen-1-yl)- 6-methyl-α-(e)-ionone CID_5371122 SCHEMBL10766972 CC(=O)/C=C/C1(C)C(=CCCC1(C)C)C CC=O)/C=C/CC)C=CCCC6C)C)))))C InChI=1S/C14H22O/c1-11-7-6-9-13(3,4)14(11,5)10-8-12(2)15/h7-8,10H,6,9H2,1-5H3/b10-8+ MOLZHSROFREFLG-CSKARUKUSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID013179 CID_522033 Hexadecyl butyrate butyric acid hexadecyl ester CID_522033 K61DJ5AI3N SCHEMBL334051 CCCCCCCCCCCCCCCCOC(=O)CCC CCCCCCCCCCCCCCCCOC=O)CCC InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3 NJVKAQGGBANCKG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013180 CID_12315149 trans-4-Thujanol trans-thujan-4-01|trans-thujan-4-ol CID_12315149 CC([C@@]12CCC([C@@H]2C1)(C)O)C CC[C@]CCC[C@@H]5C6))C)O)))))C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9?,10+/m0/s1 KXSDPILWMGFJMM-DJBFQZMMSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID013181 CID_1268122 Alloisolongifolene allo-isolongifolene CID_1268122 ZINC000001081291 CC(=C)[C@]12CCC[C@]3([C@@H]2CC[C@]3(C1)C)C CC=C)[C@@]CCC[C@][C@@H]6CC[C@]5C%10)C)))))C InChI=1S/C15H24/c1-11(2)15-8-5-7-14(4)12(15)6-9-13(14,3)10-15/h12H,1,5-10H2,2-4H3/t12-,13-,14?,15-/m0/s1 MTBNHGFRLZSOTC-NZATWWQASA-N C1CC2CC3CCC2C3C1 C1CC2CC3CCC2C3C1 C1CC2CC3CCC2C3C1 C=C(C)C IMPPAT3_PHYID013182 CID_340 3-Methylcatechol 3-methylcatechol CID_340 CHEMBL1173328 CHEBI:18404 ZINC000013512198 0HUZ4Q9R8C SCHEMBL67369 MolPort-001-766-712 Oc1c(C)cccc1O OccC)cccc6O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013183 CID_91752502 Longiborneol acetate longiborneol acetate|Longiborneol acetate CID_91752502 CC(=O)O[C@H]1[C@@H]2C3C([C@]1(C)CC3)(C)CCCC2(C)C CC=O)O[C@H][C@@H]CC[C@]5C)CC5)))C)CCCC7C)C InChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14-,16?,17+/m0/s1 NVBYJWWRRWURRN-FHOXXKOASA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 CC(=O)OC IMPPAT3_PHYID013184 CID_13621 1-Ethyl-2,3-dimethylbenzene 1-ethyl-2,3-dimethylbenzene|1-ethyl-2.3-dimethylbenzene CID_13621 ZINC000002011564 SCHEMBL140570 CCc1cccc(c1C)C CCcccccc6C))C InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3 QUBBAXISAHIDNM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID013185 CID_24873804 methyl (15E,17E)-nonadeca-15,17-dienoate methyl nonadeca-15,17-dienoate CID_24873804 C/C=C/C=C/CCCCCCCCCCCCCC(=O)OC C/C=C/C=C/CCCCCCCCCCCCCC=O)OC InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-6H,7-19H2,1-2H3/b4-3+,6-5+ BDWYJHVGEIPXSA-VNKDHWASSA-N C/C=C/C=C/C;COC(C)=O IMPPAT3_PHYID013186 CID_11630737 methyl (14Z,16Z)-octadeca-14,16-dienoate methyl octadeca-14,16-dienoate CID_11630737 ZINC000035964274 C/C=C\C=C/CCCCCCCCCCCCC(=O)OC C/C=C\C=C/CCCCCCCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-6H,7-18H2,1-2H3/b4-3-,6-5- ZILRQSBQUHWCBR-OUPQRBNQSA-N C/C=C\C=C/C;COC(C)=O IMPPAT3_PHYID013187 CID_14092 1-Methyl-3-propylbenzene 1-methyl-3-propylbenzene CID_14092 ZINC000001699437 I0ZJ4I1KOV SCHEMBL168757 MolPort-006-112-891 CCCc1cccc(c1)C CCCcccccc6)C InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3 QUEBYVKXYIKVSO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID013188 CID_12446728 Naphthalen-1(2h)-one naphthalenone CID_12446728 ZINC000102237844 SCHEMBL249997 O=C1CC=Cc2c1cccc2 O=CCC=Ccc6cccc6 InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-6H,7H2 RZPFVRFSYMUDJO-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CC=Cc2ccccc21 cC(=O)C;cC=CC IMPPAT3_PHYID013189 CID_11400841 1,2-Dihydronaphthalen-2-one 2(1h)-naphthalenone CID_11400841 SCHEMBL461295 O=C1C=Cc2c(C1)cccc2 O=CC=CccC6)cccc6 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-6H,7H2 WZCKOKPKQZIGNU-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=Cc2ccccc2C1 cC=CC(=O)C IMPPAT3_PHYID013190 CID_24873803 pentyl (E)-hexadec-12-enoate pentyl hexadec-12-enoate CID_24873803 CCCCCOC(=O)CCCCCCCCCC/C=C/CCC CCCCCOC=O)CCCCCCCCCC/C=C/CCC InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(22)23-20-18-6-4-2/h7-8H,3-6,9-20H2,1-2H3/b8-7+ IGGCZPGKDZKTPZ-BQYQJAHWSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID013191 CID_24873805 pentyl (E)-pentadec-11-enoate pentyl pentadec-11-enoate CID_24873805 CCCCCOC(=O)CCCCCCCCC/C=C/CCC CCCCCOC=O)CCCCCCCCC/C=C/CCC InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20(21)22-19-17-6-4-2/h7-8H,3-6,9-19H2,1-2H3/b8-7+ OCNJRUIKKDPVLN-BQYQJAHWSA-N COC(C)=O;C/C=C/C IMPPAT3_PHYID013192 CID_11594069 Pentyl Undecanoate pentyl undecanoate CID_11594069 SCHEMBL2396791 CCCCCCCCCCC(=O)OCCCCC CCCCCCCCCCC=O)OCCCCC InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-14-16(17)18-15-13-6-4-2/h3-15H2,1-2H3 RDOSVFWJFQNBEL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013193 CID_24360 Camptothecin camptothecin|camptothecin|camptothecine CID_24360 CHEMBL65 CHEBI:27656 ZINC000000105309 XT3Z54Z28A SCHEMBL6038 MolPort-001-738-745 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O CC[C@@]O)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 VSJKWCGYPAHWDS-FQEVSTJZSA-N CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1 O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 CO;COC(=O)C;cnc;cn(c)C;c=O IMPPAT3_PHYID013194 CID_123617 9-Methoxycamptothecin 9-methoxycamptothecin|9-methoxy camptothecin|camptothecin, 9-methoxy CID_123617 CHEMBL522112 ZINC000005011446 SCHEMBL1004508 MolPort-002-493-748 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(c4cc3Cn1c2=O)OC CC[C@@]O)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O)))))))OC InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1 XVMZDZFTCKLZTF-NRFANRHFSA-N CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1 O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 CO;COC(=O)C;cnc;cn(c)C;c=O;cOC IMPPAT3_PHYID013195 CID_189144 Mappicine mappicine|Mappicine CID_189144 ZINC000005140015 CC[C@@H](c1cc2-c3nc4ccccc4cc3Cn2c(=O)c1C)O CC[C@@H]ccc-cncccccc6cc%10Cn%13c=O)c%17C))))))))))))))))))O InChI=1S/C19H18N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9,17,22H,3,10H2,1-2H3/t17-/m0/s1 WSXJPXFVULHYMX-KRWDZBQOSA-N CC1CCCC2C1CC1CC3CCCCC3CC12 OC1CCCC2C3NC4CCCCC4CC3CN12 O=c1cccc2n1Cc1cc3ccccc3nc1-2 cn(c)C;c=O;CO;cnc IMPPAT3_PHYID013196 CID_194006 8-Methyl-7-propanoylindolizino[1,2-b]quinolin-9(11h)-one nothapodytin b (mappicine ketone) CID_194006 ZINC000000016249 SCHEMBL5862656 CCC(=O)c1cc2-c3nc4ccccc4cc3Cn2c(=O)c1C CCC=O)ccc-cncccccc6cc%10Cn%13c=O)c%17C InChI=1S/C19H16N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9H,3,10H2,1-2H3 QHTFEANXLNNBOX-UHFFFAOYSA-N CC1CCCC2C1CC1CC3CCCCC3CC12 OC1CCCC2C3NC4CCCCC4CC3CN12 O=c1cccc2n1Cc1cc3ccccc3nc1-2 cC(C)=O;cnc;cn(c)C;c=O IMPPAT3_PHYID013197 CID_12313631 Nyctanthic acid nyctanthic acid|Nyctanthic acid CID_12313631 ZINC000039205822 OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)C(=C)C OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C))))C=C)C InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,21,23-24H,1,10-19H2,2-8H3,(H,31,32)/t21-,23-,24+,27+,28-,29+,30+/m0/s1 SRPLWSLPCHPUKL-BIEDGCQKSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCCC2C1 CC(=O)O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID013198 CID_182902 Arborside A arborside a CID_182902 ZINC000255235002 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3OC(=O)c2ccccc2)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5OC=O)cccccc6)))))))))OC=O)cccccc6))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C31H34O13/c1-15-20-21(18(29(38)39-2)14-40-30(20)44-31-24(35)23(34)22(33)19(13-32)41-31)26(43-28(37)17-11-7-4-8-12-17)25(15)42-27(36)16-9-5-3-6-10-16/h3-12,14-15,19-26,30-35H,13H2,1-2H3/t15-,19-,20-,21-,22-,23+,24-,25-,26+,30+,31+/m1/s1 MLCOOYQKNSDMRD-HRNXZSIZSA-N CC(CC1CC2C(CC3CCCCC3)CCCC2C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CC2C(OC3CCCCO3)OCCC2C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CC2C(OC3CCCCO3)OC=CC2C1OC(=O)c1ccccc1)c1ccccc1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cC(=O)OC IMPPAT3_PHYID013199 CID_182903 Arborside B arborside b CID_182903 ZINC000140900689 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)OC=O)cccccc6))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O11/c1-11-15(33-21(29)12-6-4-3-5-7-12)8-13-14(22(30)31-2)10-32-23(17(11)13)35-24-20(28)19(27)18(26)16(9-25)34-24/h3-7,10-11,13,15-20,23-28H,8-9H2,1-2H3/t11-,13+,15-,16+,17+,18+,19-,20+,23-,24-/m0/s1 SRHCEINKSBRPGZ-YDAJUWBCSA-N CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1 OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1 O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cC(=O)OC IMPPAT3_PHYID013200 CID_15747848 methyl (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate arborside c CID_15747848 ZINC000140900893 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))OC=O)cccccc6))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O12/c1-10-14-15(17(27)20(10)35-21(30)11-6-4-3-5-7-11)12(22(31)32-2)9-33-23(14)36-24-19(29)18(28)16(26)13(8-25)34-24/h3-7,9-10,13-20,23-29H,8H2,1-2H3/t10-,13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m1/s1 CKHOFHNVFXPKRY-BTFZNIMDSA-N CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1 OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1 O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cC(=O)OC IMPPAT3_PHYID013201 CHEMSPIDER_24709967 Arbortristoside A arbortristoside A OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)OC(=O)/C=C/c2ccc(cc2)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))OC=O)/C=C/cccccc6))OC))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O13/c1-12-18-19(21(31)24(12)39-17(29)9-6-13-4-7-14(35-2)8-5-13)15(25(34)36-3)11-37-26(18)40-27-23(33)22(32)20(30)16(10-28)38-27/h4-9,11-12,16,18-24,26-28,30-33H,10H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21+,22+,23-,24-,26+,27+/m1/s1 PSOYNZJMRVQTDR-OVEXURONSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID013202 CID_6442163 Arbortristoside B arbortristoside b CID_6442163 OCC1C(O)C([C@H]2C1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O OCCCO)C[C@H]C5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))OC=O)/C=C/cccccc6)O))O InChI=1S/C26H32O15/c1-37-24(36)12-9-38-25(41-26-22(35)21(34)20(33)15(8-28)39-26)18-11(7-27)19(32)23(17(12)18)40-16(31)5-3-10-2-4-13(29)14(30)6-10/h2-6,9,11,15,17-23,25-30,32-35H,7-8H2,1H3/b5-3+/t11?,15-,17-,18?,19?,20-,21+,22-,23?,25+,26+/m1/s1 JVFPKSJJCQBJRO-ZIGVIQCPSA-N CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12 O=C(C=Cc1ccccc1)OC1CCC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013203 CID_23955893 arbortristoside C 7-o-trans-cinnamoyl-6-beta-hydroxyloganin|arbortristoside c CID_23955893 CHEMBL505478 ZINC000038143744 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)OC(=O)/C=C/c2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))OC=O)/C=C/cccccc6))O)))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O13/c1-11-17-18(20(31)23(11)38-16(29)8-5-12-3-6-13(28)7-4-12)14(24(34)35-2)10-36-25(17)39-26-22(33)21(32)19(30)15(9-27)37-26/h3-8,10-11,15,17-23,25-28,30-33H,9H2,1-2H3/b8-5+/t11-,15-,17-,18-,19-,20+,21+,22-,23-,25+,26+/m1/s1 OJZQWQZTFYKVNT-KBLKYLEWSA-N CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1 OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1 O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013204 CID_14632886 Arbortristoside D arbortristoside d CID_14632886 ZINC000255234235 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O15/c1-37-24(36)12-9-39-25(41-26-23(35)22(34)20(32)15(7-27)40-26)18-11(19(31)21(33)17(12)18)8-38-16(30)5-3-10-2-4-13(28)14(29)6-10/h2-6,9,11,15,17-23,25-29,31-35H,7-8H2,1H3/b5-3+/t11-,15-,17-,18-,19-,20-,21+,22+,23-,25+,26+/m1/s1 MHNHQOVNRYKGDF-WBDXUMFHSA-N CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21 OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21 O=C(C=Cc1ccccc1)OCC1CCC2C=COC(OC3CCCCO3)C21 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013205 CID_14632884 Arbortristoside E arbortristoside e CID_14632884 ZINC000255198717 COc1ccc(cc1)/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O COcccccc6))/C=C/C=O)OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O13/c1-12-18-19(22(31)20(12)29)15(25(34)36-3)10-38-26(18)40-27-24(33)23(32)21(30)16(39-27)11-37-17(28)9-6-13-4-7-14(35-2)8-5-13/h4-10,12,16,18-24,26-27,29-33H,11H2,1-3H3/b9-6+/t12-,16-,18-,19-,20-,21-,22+,23+,24-,26+,27+/m1/s1 BFVPQNASGKMXJQ-WBDYHHAWSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CCCC32)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CCCC32)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CCCC32)O1 cOC;c/C=C/C(=O)OC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO IMPPAT3_PHYID013206 CID_95224501 Nyctanthoside nyctanthoside|Nyctanthoside CID_95224501 ZINC000067912141 OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H][C@@H]O)[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12+,13+,14-,16+,17+/m1/s1 JDBBFQGXBSMMHP-AZPIFPLPSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID013207 CID_19775 2,6,10-Trimethylpentadecane 2,6,10-trimethylpentadecane|pentadecane, 2,6,10-trimethyl CID_19775 8A641H3BNB SCHEMBL149832 CCCCCC(CCCC(CCCC(C)C)C)C CCCCCCCCCCCCCCC)C)))))C)))))C InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3 LBWPYRZGHYVSEL-UHFFFAOYSA-N IMPPAT3_PHYID013208 CID_5375218 beta-Methylionone beta.-methylionone CID_5375218 CHEBI:88921 ZINC000016997539 54PXU8D4R5 SCHEMBL1404271 CCC(=O)/C=C/C1=C(C)CCCC1(C)C CCC=O)/C=C/C=CC)CCCC6C)C InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+ LMWNGLDCJDIIBR-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID013209 CID_519145 2-Methyldocosane 2-methyldocosane CID_519145 ZINC000100104883 SCHEMBL3469394 CCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C23H48/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3/h23H,4-22H2,1-3H3 AISQJRLSHDWVGU-UHFFFAOYSA-N IMPPAT3_PHYID013210 CID_161829 2,6-Bis(tert-butyl)-4-(1-methyl-1-phenylethyl)phenol phenol,2,6-bis(1,1-dimethylethyl)-4-(1-methyl-1-phenylethyl) CID_161829 CHEMBL2205137 ZINC000003106321 6YSV3CF74W SCHEMBL3235680 CC(c1ccccc1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C CCcccccc6))))))cccccc6)CC)C)C)))O))CC)C)C)))))C InChI=1S/C23H32O/c1-21(2,3)18-14-17(15-19(20(18)24)22(4,5)6)23(7,8)16-12-10-9-11-13-16/h9-15,24H,1-8H3 ROEHFIIRMUXFRR-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cO IMPPAT3_PHYID013211 CID_5370615 1,6-Diphenyl-1,5-hexadiene benzene,1,1’-(1,5-hexadiene-1,6-diyl)bis CID_5370615 ZINC000068564396 SCHEMBL7568412 C(/C=C/c1ccccc1)C/C=C/c1ccccc1 C/C=C/cccccc6))))))))C/C=C/cccccc6 InChI=1S/C18H18/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h3-16H,1-2H2/b11-5+,12-6+ GXBNHFMSIXKWHZ-YDWXAUTNSA-N C(CCCC1CCCCC1)CCC1CCCCC1 C(CCCC1CCCCC1)CCC1CCCCC1 C(=Cc1ccccc1)CCC=Cc1ccccc1 c/C=C/C IMPPAT3_PHYID013212 CID_559104 3-(Hydroxy-phenyl-methyl)-2,3-dimethyl-octan-4-one 3-(hydroxy-phenyl-methyl)-2,3-dimethyl-octan-4-one CID_559104 CCCCC(=O)C(C(c1ccccc1)O)(C(C)C)C CCCCC=O)CCcccccc6))))))O))CC)C))C InChI=1S/C17H26O2/c1-5-6-12-15(18)17(4,13(2)3)16(19)14-10-8-7-9-11-14/h7-11,13,16,19H,5-6,12H2,1-4H3 AFTFRXZRXLDFGT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;CO IMPPAT3_PHYID013213 CID_8437 Diethylene glycol dibenzoate diethylene glycol dibenzoate CID_8437 CHEMBL2130591 ZINC000002041023 YAI66YDY1C SCHEMBL148713 O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1 O=Ccccccc6))))))OCCOCCOC=O)cccccc6 InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 NXQMCAOPTPLPRL-UHFFFAOYSA-N CC(CCCCCCCC(C)C1CCCCC1)C1CCCCC1 OC(OCCOCCOC(O)C1CCCCC1)C1CCCCC1 O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1 cC(=O)OC;COC IMPPAT3_PHYID013214 CID_6325610 Melanin melanin CID_6325610 CHEMBL4283875 CHEBI:89634 MolPort-046-195-992 Cc1c2[nH]cc3c2c(c(=O)c1=O)c1c[nH]c2c1c3c(=O)c(=O)c2C Ccc[nH]ccc5cc=O)c9=O)))cc[nH]cc5c9c=O)c=O)c6C InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 XUMBMVFBXHLACL-UHFFFAOYSA-N CC1CC2CCC3C2C(C1C)C1CCC2CC(C)C(C)C3C21 OC1CC2NCC3C2C(C1O)C1CNC2CC(O)C(O)C3C21 O=c1cc2[nH]cc3c4c(=O)c(=O)cc5[nH]cc(c(c1=O)c23)c54 c[nH]c;c=O IMPPAT3_PHYID013215 CID_101685135 Arborside D arborside d CID_101685135 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](COC(=O)c2ccccc2)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]COC=O)cccccc6)))))))))[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O13/c1-33-22(32)12-9-35-23(37-24-20(30)19(29)17(27)13(7-25)36-24)15-11(16(26)18(28)14(12)15)8-34-21(31)10-5-3-2-4-6-10/h2-6,9,11,13-20,23-30H,7-8H2,1H3/t11-,13-,14-,15-,16-,17-,18+,19+,20-,23+,24+/m1/s1 RLPKXOJGDCPDQA-GJBXJWLOSA-N CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 O=C(OCC1CCC2C=COC(OC3CCCCO3)C21)c1ccccc1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;cC(=O)OC IMPPAT3_PHYID013216 CID_443344 Loganin pentaacetate loganin pentaacetate CID_443344 CHEBI:6514 ZINC000004102158 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H][C@@H]5C))OC=O)C)))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1 AEJMLRVPTZEQEF-HISSRJBZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)OC;COC(C)=O IMPPAT3_PHYID013217 CID_152109 4-O-beta-D-Mannopyranosyl-D-mannopyranose 4-O-β-D-mannopyranosyl-D-mannopyranose|4-o-β-d-mannopyranosyl-d-mannopyranose CID_152109 CHEBI:25164 SCHEMBL162205 OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O OC[C@H]OCO)[C@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O))O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 GUBGYTABKSRVRQ-KWCWEWCRSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;COC(O)C;CO[C@@H](C)OC IMPPAT3_PHYID013218 CID_158641 6beta-Hydroxyloganin 6β-hydroxyloganin|6β-hydroxyloganin CID_158641 CHEMBL492202 ZINC000049878546 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12+,13+,14-,16+,17+/m1/s1 QDEYKGKBMCIYCT-AZPIFPLPSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID013219 CID_22212995 2,3,6-Tri-o-methyl-d-glucose 2,3,6-tri-o-methyl-d-glucose CID_22212995 ZINC000138256905 60HFA1PEK0 SCHEMBL5414118 COC[C@H]([C@H]([C@@H]([C@H](C=O)OC)OC)O)O COC[C@H][C@H][C@@H][C@H]C=O))OC)))OC)))O))O InChI=1S/C9H18O6/c1-13-5-6(11)8(12)9(15-3)7(4-10)14-2/h4,6-9,11-12H,5H2,1-3H3/t6-,7+,8-,9-/m1/s1 PWBXSZOZBWBLEW-BZNPZCIMSA-N COC;CC=O;CO IMPPAT3_PHYID013220 CID_54211230 2,3,6-Tri-O-methyl-D-mannose 2,3,6-tri-o-methyl-d-mannose CID_54211230 ZINC000115010430 92OK4MZ27H SCHEMBL1004823 COC[C@H]([C@H]([C@@H]([C@@H](C=O)OC)OC)O)O COC[C@H][C@H][C@@H][C@@H]C=O))OC)))OC)))O))O InChI=1S/C9H18O6/c1-13-5-6(11)8(12)9(15-3)7(4-10)14-2/h4,6-9,11-12H,5H2,1-3H3/t6-,7-,8-,9-/m1/s1 PWBXSZOZBWBLEW-FNCVBFRFSA-N COC;CC=O;CO IMPPAT3_PHYID013221 CID_129698394 2,3-di-O-methyl-d-mannose 2,3-di-o-methyl-d-mannose CID_129698394 [2H]CO[C@@H]([C@@H]([C@@H](CO)O)O)[C@H](OC[2H])C=O [2H]CO[C@@H][C@@H][C@@H]CO))O))O))[C@H]OC[2H])))C=O InChI=1S/C8H16O6/c1-13-6(4-10)8(14-2)7(12)5(11)3-9/h4-9,11-12H,3H2,1-2H3/t5-,6-,7-,8-/m1/s1/i1D,2D CPALRJNELRTQTO-LMGRHVLHSA-N COC;CO;CC=O IMPPAT3_PHYID013222 CID_21589939 Icariside E4 icariside e4 CID_21589939 CHEMBL1923075 CHEBI:68965 ZINC000073165968 OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OCCCccc[C@@H]CO))[C@@H]Oc5cc9)OC)))))cccccc6)OC)))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1 FYWCDZKQBWSMDD-YGYBHAICSA-N C1CCC(CC2CCC(C3CC4CCCCC4C3)CC2)CC1 C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1 c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2 CO;cOC;cO[C@@H](C)OC IMPPAT3_PHYID013223 CID_91884783 (2S)-8-[5-[(3,4-Dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran)-2alpha-yl]-2-hydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-2alpha-(4-hydroxyphenyl)-4H-1-benzopyran-4-one tetrahydroamentoflavone CID_91884783 CHEMBL4287858 ZINC000005493456 MolPort-039-052-619 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))cccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C30H22O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,24-25,31-36H,11-12H2/t24-,25-/m0/s1 ULTQJSQDLWNWTR-DQEYMECFSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID013224 CID_14507160 Squarrosin squarrosin|Squarrosin|squarrosin [5-hydroxy-3',4'-dimethoxy-6,7-methylenedioxyisoflavone] CID_14507160 ZINC000014646059 COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1 COcccccc6OC)))))ccoccc6=O))cO)ccc6)OCO5 InChI=1S/C18H14O7/c1-21-11-4-3-9(5-12(11)22-2)10-7-23-13-6-14-18(25-8-24-14)17(20)15(13)16(10)19/h3-7,20H,8H2,1-2H3 ZXWGLCIRUZGYPA-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCOC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 cOC;coc;c=O;cO;c1cOCO1 IMPPAT3_PHYID013225 CID_10768792 2,3-Dihydroochnaflavone 2,3-dihydroochnaflavone CID_10768792 Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O OcccOCCC=O)c6cc%10)O)))))cccccc6)Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O InChI=1S/C30H20O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-12,25,31-35H,13H2 HVWCBEZCBZHDBC-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 O=C1CC(c2cccc(Oc3ccc(-c4cc(=O)c5ccccc5o4)cc3)c2)Oc2ccccc21 cO;coc;cOC;cC(=O)C;cOc;c=O IMPPAT3_PHYID013226 CID_5488805 Lophirone A lophirone a CID_5488805 Oc1ccc(cc1)C(C(c1coc2c(c1=O)ccc(c2)O)C(=O)c1ccc(cc1O)O)c1ccc(cc1)O Occcccc6))CCccoccc6=O))cccc6)O)))))))))C=O)cccccc6O)))O)))))))cccccc6))O InChI=1S/C30H22O8/c31-18-5-1-16(2-6-18)27(17-3-7-19(32)8-4-17)28(30(37)22-11-9-20(33)13-25(22)35)24-15-38-26-14-21(34)10-12-23(26)29(24)36/h1-15,27-28,31-35H ZPIXFZZVVJUNDO-UHFFFAOYSA-N CC1C2CCCCC2CCC1C(C(C)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 OC1C2CCCCC2OCC1C(C(O)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)C(c1coc2ccccc2c1=O)C(c1ccccc1)c1ccccc1 cO;coc;c=O;cC(C)=O IMPPAT3_PHYID013227 CID_161345 Isoreserpiline isoreserpiline|Isoreserpiline CID_161345 ZINC000059796449 3T56CD574C SCHEMBL17088384 MolPort-006-111-906 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19-/m0/s1 FGWJRZQNNZVCHR-HAHWVIBASA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID013228 CID_251563 Isoreserpinine isoreserpinine|Isoreserpinine CID_251563 ZINC000004804519 SCHEMBL17089218 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20+/m0/s1 KXEMQEGRZWUKJS-NHMRUBIDSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 cOC;c[nH]c;CN(C)C;COC(=O)C(=COC)C IMPPAT3_PHYID013229 CID_101683083 Ochropposine ochropposine|Ochropposine CID_101683083 ZINC000013312031 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC1=[N+](C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C COC=O)C=CO[C@H][C@H][C@@H]6CC=[N+]C6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C InChI=1S/C23H26N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16H,5-7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1 YKOOKHOFIMWSCN-NOLJZWGESA-O C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3=[N+](CCc4c3[nH]c3ccccc43)CC2CO1 COC(=O)C(=COC)C;cC(=[N+](C)C)C;c[nH]c;cOC IMPPAT3_PHYID013230 CID_14634684 Ochropposinine ochropposinine|Ochropposinine CID_14634684 CHEBI:141930 ZINC000013459100 OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cc(c(c2)OC)OC OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)OC)))OC InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3/t13-,14-,18-/m0/s1 CMGYMWAXDJQKLJ-DEYYWGMASA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID013231 CID_67228 Reserpiline reserpiline|Reserpiline CID_67228 CHEBI:135667 ZINC000072266283 C0N6EP99UK SCHEMBL355882 MolPort-006-110-869 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1 FGWJRZQNNZVCHR-BCRCDCHUSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID013232 CID_91748342 Epoxytagetone epoxytagetone CID_91748342 C=CC1(C)OC1C(=O)CC(C)C C=CCC)OC3C=O)CCC)C InChI=1S/C10H16O2/c1-5-10(4)9(12-10)8(11)6-7(2)3/h5,7,9H,1,6H2,2-4H3 ZWTQFBZSHCNGGC-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC1(C)OC1C(C)=O IMPPAT3_PHYID013233 CID_101316466 Gratissimene gratissimene|Gratissimene CID_101316466 CC(C/C=C/C(C1=CCC(CC1)C)C)C CCC/C=C/CC=CCCCC6))C)))))C)))))C InChI=1S/C15H26/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5,7,10,12-14H,6,8-9,11H2,1-4H3/b7-5+ AOTOEKFIRGUTMJ-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C;CC=C(C)C IMPPAT3_PHYID013234 CID_188320 Oleuropeic acid oleuropeic acid|Oleuropeic acid CID_188320 ZINC000006031949 MolPort-035-706-111 OC(=O)C1=CC[C@H](CC1)C(O)(C)C OC=O)C=CC[C@H]CC6))CO)C)C InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12)/t8-/m1/s1 BFYWJELXORKNFO-MRVPVSSYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C(=O)O)C;CO IMPPAT3_PHYID013235 CID_565709 Aciphyllene aciphyllene CID_565709 CC(=C)C1CCC(C2C(=C(C)CC2)C1)C CC=C)CCCCCC=CC)CC5)))C7)))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-14H,1,5-9H2,2-4H3 YIWKBKBHKZAWQV-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCCCC2CC1 CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID013236 CID_9991705 Butyl 3-(3,4-dihydroxyphenyl)acrylate butyl caffeate|butyl caffeate CID_9991705 CHEMBL29489 ZINC000028766467 SCHEMBL1879822 CCCCOC(=O)/C=C/c1ccc(c(c1)O)O CCCCOC=O)/C=C/cccccc6)O))O InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+ DBBCBZIFZYILRL-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID013237 CID_11832890 Juvocimene I juvocimene i CID_11832890 39J8W07X69 C=C/C(=C/C(C=C(C)C)C/C=C/c1ccc(cc1)OC)/C C=C/C=C/CC=CC)C)))C/C=C/cccccc6))OC)))))))))))/C InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7+,17-15+ FNNVIJKTAGXPFS-UCKSHEQNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=C/C(C)=C/C;CC=C(C)C;c/C=C/C;cOC IMPPAT3_PHYID013238 CID_6440533 Juvocimene II juvocimene ii CID_6440533 92Y0DPG41W C=C/C(=C/C(C1OC1(C)C)C/C=C/c1ccc(cc1)OC)/C C=C/C=C/CCOC3C)C))))C/C=C/cccccc6))OC)))))))))))/C InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7+,15-14+ JVHUDTINIJAQHA-BTOGOYLPSA-N C1CCC(CCCCC2CC2)CC1 C1CCC(CCCCC2CO2)CC1 C(=Cc1ccccc1)CCC1CO1 C=C/C(C)=C/C;CC1OC1(C)C;c/C=C/C;cOC IMPPAT3_PHYID013239 CID_12402006 2-Methyl-6-methylideneoct-7-en-4-one ipsenone CID_12402006 SCHEMBL10024721 C=CC(=C)CC(=O)CC(C)C C=CC=C)CC=O)CCC)C InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,8H,1,4,6-7H2,2-3H3 IAUTWQNZPYUFQE-UHFFFAOYSA-N C=CC(=C)C;CC(C)=O IMPPAT3_PHYID013240 CID_42534156 3-Ethoxy-2,5-dimethylphenol c10h14o2 CID_42534156 ZINC000012321303 MolPort-005-925-594 CCOc1cc(C)cc(c1C)O CCOcccC)ccc6C))O InChI=1S/C10H14O2/c1-4-12-10-6-7(2)5-9(11)8(10)3/h5-6,11H,4H2,1-3H3 HBNWYZXGDSVJBP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID013241 CID_101108 1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one c15h24o3 CID_101108 OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3 OCC=CC)CCC=O)C6=CC9C)C)))))C)O))CC3 InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3 QVMDIQLUNODCTG-UHFFFAOYSA-N CC1CC2(CC2)CC2CCCC12 OC1CC2(CC2)CC2CCCC12 O=C1CC2(C=C3CCC=C13)CC2 CO;CC1=C2CCC=C2C(=O)CC1 IMPPAT3_PHYID013242 CID_67144 4'-Methoxypropiophenone para-methoxypropiophenone CID_67144 CHEMBL444556 CHEBI:167420 ZINC000000330146 V4W5HX9O2D SCHEMBL459470 MolPort-001-770-175 CCC(=O)c1ccc(cc1)OC CCC=O)cccccc6))OC InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 ZJVAWPKTWVFKHG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC IMPPAT3_PHYID013243 CID_527470 4-Methyltetracosane 4-methyl tetracosane|4-methyltetracosane CID_527470 CCCCCCCCCCCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCCCCCCCCCCC)))C InChI=1S/C25H52/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25(3)23-5-2/h25H,4-24H2,1-3H3 ZMWYRLCLGPLJAE-UHFFFAOYSA-N IMPPAT3_PHYID013244 CID_526121 5-Methylpentacosane 5-methylpentacosane CID_526121 CJT78O5IV9 SCHEMBL2306362 CCCCCCCCCCCCCCCCCCCCC(CCCC)C CCCCCCCCCCCCCCCCCCCCCCCCC))))C InChI=1S/C26H54/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3)24-7-5-2/h26H,4-25H2,1-3H3 YEIGKGQALVCSKG-UHFFFAOYSA-N IMPPAT3_PHYID013245 CID_91753565 (Z)-Muurola-4(14),5-diene z-muurola-4(14),5-diene CID_91753565 C[C@H]1CCC2C(=C1)C(=C(C)C)CC[C@@H]2C C[C@H]CCCC=C6)C=CC)C))CC[C@@H]6C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,11-12,14H,5-8H2,1-4H3/t11-,12-,14?/m0/s1 MQZUSOMHYYKABS-VHBIQUBJSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCC=C12 CC(=CC)C(=C(C)C)C IMPPAT3_PHYID013246 CID_20055539 Sesquisabinene hydrate sesqui sabinene hydrate|sesqui-sabinene hydrate CID_20055539 SCHEMBL7863362 CC(=CCCC(C12CCC(C2C1)(C)O)C)C CC=CCCCCCCCC5C6))C)O)))))C)))))C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3 IRDFGGRWKUKANK-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID013247 CID_20056510 Codamine codamine|codamine CID_20056510 CHEMBL251624 CHEBI:145336 ZINC000001715842 392KD8X3P8 SCHEMBL15696578 COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)OC)OC)C COcccCCN[C@H]c6cc%10O))))Ccccccc6)OC)))OC))))))))C InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1 OKORHWXYDBSYNO-INIZCTEOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C;cO IMPPAT3_PHYID013248 CID_163796 beta-Caryophyllone beta-caryophyllone|caryophyllone CID_163796 O=C1CC[C@@]2(C[C@H]1[C@@H]1CC([C@H]1CC2)(C)C)C O=CCC[C@@]C[C@H]6[C@@H]CC[C@H]4CC9)))C)C))))))C InChI=1S/C15H24O/c1-14(2)8-10-11-9-15(3,6-4-12(10)14)7-5-13(11)16/h10-12H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1 JLZBTPJKBKNFEG-JUFZMCDQSA-N CC1CCC2CCC3CCC3C1C2 OC1CCC2CCC3CCC3C1C2 O=C1CCC2CCC3CCC3C1C2 CC(=O)C IMPPAT3_PHYID013249 CID_102403261 Ocimol ocimol|Ocimol CID_102403261 ZINC000255272556 COC(=O)c1ccc(c(c1)OC)OC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C COC=O)cccccc6)OC)))OC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(42)45-27-12-10-24(33(41)44-9)22-28(27)43-8)21-20-37(6)26(32(25)39)11-13-30-36(5)17-16-31(40)35(3,4)29(36)15-18-38(30,37)7/h10,12,22,25-26,29-32,40H,1,11,13-21H2,2-9H3/t25-,26+,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1 VAOWMWFEZLPVAY-ZGWBENQPSA-N CC(CC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(Oc1ccccc1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2 cC(=O)OC;CO;cOC;C=C(C)C;cOC(C)=O IMPPAT3_PHYID013250 CID_76027 2,5-Dimethoxybenzoic acid 2,5-dimethoxybenzoic-acid CID_76027 CHEMBL3415517 ZINC000000409169 UYB89V8QU7 SCHEMBL503802 MolPort-001-760-597 COc1ccc(c(c1)C(=O)O)OC COcccccc6)C=O)O)))OC InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) NYJBTJMNTNCTCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O IMPPAT3_PHYID013251 CID_6424189 Guaiacylglycerol-beta-guaiacyl ether 1-(4-hydroxy-3-methoxyphenyl)-1,2,3-tris(4-allyl-2-methoxyphenoxy)propane CID_6424189 CHEBI:53650 SCHEMBL13499771 MolPort-020-000-853 OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccccc1OC OCCCcccccc6)OC)))O)))))O))Occcccc6OC InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 PPZSOILKWHVNNS-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCOC2CCCCC2)CC1 c1ccc(CCOc2ccccc2)cc1 CO;cOC;cO IMPPAT3_PHYID013252 CID_23643935 ocimumoside A ocimumosides a CID_23643935 CHEMBL400056 ZINC000095613443 CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCC=O)O[C@@H]CO[C@H]O[C@H]CN))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCCCCCCCCCCCCCC InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1 BZZSCXPOEAFLES-NUTCYAROSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(C)=O;CC(=O)OC;CO[C@H](C)OC;CN IMPPAT3_PHYID013253 CID_23643936 ocimumoside B ocimumosides b CID_23643936 CHEMBL253127 ZINC000169363787 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O CCCCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCCCCCCCC)))))))))))))))CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1 LGYCXVJXWRPVSQ-PLEJJZNTSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 COC(C)=O;CC(=O)OC;CO[C@@H](C)OC;CO[C@H](C)OC;CO IMPPAT3_PHYID013254 CID_86035860 Stenocereol stenocereol CID_86035860 CHEBI:175327 OC1CCC2(C(C1)C(O)CC1=C2CCC2(C1(C)CCC2C(CCC=C(C)C)C)C)C OCCCCCC6)CO)CC=C6CCCC6C)CCC5CCCC=CC)C)))))C))))))C)))))))))C InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3 BHMYRYNHHQYGTN-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CO;CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID013255 CID_10475714 Samaderine E samaderine e|Samaderine E|samaderine-e CID_10475714 CHEBI:66161 ZINC000005440252 O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@](C1)(O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@]C%14)O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O))))C InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1 MGGPOESVKAWHRB-KZOVRTNRSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CC(=O)OC;CC(=CC(=O)C)C;CO;COC IMPPAT3_PHYID013256 CID_14807783 Stigmasterone stigmasterone CID_14807783 CHEMBL307549 ZINC000026271014 CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCC=O)C6)))))))))))))))))C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 XWDAKKDQJHVMKG-LPJPOILFSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(=CCC3C4CCCC4CCC23)C1 C/C=C/C;CC=C(C)C;CC(=O)C IMPPAT3_PHYID013257 CID_129882177 1-Cyclohexyl-11-heneicosanone 11-oxoheneicosanyl cyclohexane CID_129882177 ZINC000085930124 CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1 CCCCCCCCCCC=O)CCCCCCCCCCCCCCCC6 InChI=1S/C27H52O/c1-2-3-4-5-6-10-13-19-24-27(28)25-20-14-11-8-7-9-12-16-21-26-22-17-15-18-23-26/h26H,2-25H2,1H3 YSNPNFJCFQOIAC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(C)=O IMPPAT3_PHYID013258 CID_163040 Aucubigenin aucubigenin CID_163040 OCC1=C[C@H]([C@H]2[C@@H]1[C@H](O)OC=C2)O OCC=C[C@H][C@H][C@@H]5[C@H]O)OC=C6))))))O InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1 BACWCXKATFIVFS-JQCXWYLXSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1=CC2COC=CC2C1 CO;CC(=CC)C;O[C@H]1CCC=CO1 IMPPAT3_PHYID013259 CID_11495846 Odontoside Odontoside CID_11495846 ZINC000136529082 OC[C@@H]1O[C@H](Oc2ccc(cc2O)COC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]Occcccc6O)))COC=O)cccccc6)O))O)))))))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m0/s1 MFOVLHFTNQGRLH-JNIAIEOXSA-N CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1 OC(OCC1CCC(OC2CCCCO2)CC1)C1CCCCC1 O=C(OCc1ccc(OC2CCCCO2)cc1)c1ccccc1 CO;cO[C@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID013260 CID_5487766 Persicarin persicarin|Persicarin CID_5487766 CHEMBL1207992 SCHEMBL3735018 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10OS=O)=O)O))))))O InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23) CZFNXFXZXWDYMZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;cOS(=O)(=O)O IMPPAT3_PHYID013261 CID_441990 Auricularine auricularine CID_441990 CHEMBL4165417 CHEBI:2927 ZINC000004097861 CN(CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CCN4C)c1ccccc1N3)C=C(CC2(C)C)C)C CNCCccccccc6[nH]c9[C@@H][C@@H][C@@H][C@][C@]5CCN5C))))cccccc6N9)))))))))C=CCC6C)C)))C)))))))))))))))))C InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1 RTHNIWHULJBNTJ-BXFVMDGOSA-N C1CCC2CC(C3C4CCCCC4C45CCCC34C3CCCCC3C5)CC2C1 C1CCC2NC(C3C4CCCCC4C45NCCC34C3CCCCC3N5)CC2C1 C1=CC2C(CC1)C(c1cc3ccccc3[nH]1)C13CCNC21Nc1ccccc13 CN(C)C;c[nH]c;cN[C@@](C)(C)N(C)C;CC(C)=CC IMPPAT3_PHYID013262 CID_21602023 Scandoside scandoside|Scandoside|scandoside (iridoid glycoside)|scandosides CID_21602023 CHEMBL459415 ZINC000038321680 SCHEMBL307654 MolPort-039-338-648 OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1 ZVXWFPTVHBWJOU-AWQYILTISA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC(=CC)C;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID013263 CID_44593378 Deacetylasperuloside deacetylasperuloside|Deacetyl asperuloside|deacetylasperulosidie CID_44593378 CHEMBL462113 ZINC000040866822 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))CO))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 BDLDISNCZVBVKG-YYFGDFGFSA-N CC1CC2CCC3C(CC4CCCCC4)CCC1C23 OC1OC2CCC3C(OC4CCCCO4)OCC1C23 O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23 CO;CO[C@@H](O[C@H]1C[C@@H]2COC(=O)C2=CO1)C;CC(=CC)C IMPPAT3_PHYID013264 CID_44584782 E-6-O-p-methoxycinnamoyl scandoside methyl ester 6-o-p-methoxy-cinnamoyl scandoside methyl ester CID_44584782 CHEMBL447012 ZINC000044304996 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C/c2ccc(cc2)OC)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5OC=O)/C=C/cccccc6))OC))))))))))))CO)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)38-17-9-14(10-28)20-21(17)16(25(34)36-2)12-37-26(20)40-27-24(33)23(32)22(31)18(11-29)39-27/h3-9,12,17-18,20-24,26-29,31-33H,10-11H2,1-2H3/b8-5+/t17-,18-,20-,21+,22-,23+,24-,26+,27+/m1/s1 VBHBNHXZBKWQNO-BIIYMWGFSA-N CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12 O=C(C=Cc1ccccc1)OC1C=CC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=CC)C;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID013265 CID_77091 Ethylmethylmaleic anhydride 3-ethyl-4-methyl-2,5-furandione|ethylmethylmaleic anhydride CID_77091 ZINC000077292364 SCHEMBL3292856 CCC1=C(C)C(=O)OC1=O CCC=CC)C=O)OC5=O InChI=1S/C7H8O3/c1-3-5-4(2)6(8)10-7(5)9/h3H2,1-2H3 ZVUUAOZFEUKPLC-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)O1 O=C1C=CC(=O)O1 CC1=C(C)C(=O)OC1=O IMPPAT3_PHYID013266 CID_44584783 6-O-Z-pcoumaroyl scandoside methyl ester z-6-o-p-coumaroyl scandoside methyl ester CID_44584783 CHEMBL499411 ZINC000049888841 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C\c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5OC=O)/C=C\cccccc6))O)))))))))))CO)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4-/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1 ABYPZHZWILXERF-HVZPATBJSA-N CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12 O=C(C=Cc1ccccc1)OC1C=CC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=CC)C;c/C=C\C(=O)OC;cO IMPPAT3_PHYID013267 CID_6683 Purpurin (+) purpurin|purpurin|Purpurin|purpurin (trihydroxyanthraquinone)|purpurin (trihydroxy anthraquinone) CID_6683 CHEMBL294264 CHEBI:8645 ZINC000003861633 L1GT81LS6N SCHEMBL33871 MolPort-000-627-704 Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O OccO)cccc6C=O)cccccc6C%10=O)))))))))))O InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H BBNQQADTFFCFGB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID013268 CID_15118825 1,3-Dimethoxy-2-hydroxy-9,10-anthraquinone 1,3-dimethoxy-2-hydroxyanthraquinone CID_15118825 ZINC000014775071 SCHEMBL18601894 MolPort-039-338-633 COc1c(O)c(OC)cc2c1C(=O)c1ccccc1C2=O COccO)cOC))ccc6C=O)cccccc6C%10=O InChI=1S/C16H12O5/c1-20-11-7-10-12(16(21-2)15(11)19)14(18)9-6-4-3-5-8(9)13(10)17/h3-7,19H,1-2H3 VVVZBZBYGDTROV-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID013269 CID_102016333 methyl (2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate oleuroside CID_102016333 C=CC1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O C=CC[C@@H]OC=C[C@H]6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3/t13?,14-,18+,20+,21-,22+,24-,25-/m0/s1 WWKVQWHAWPZZDB-MMCPGMSHSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 OC(CC1CCOC(OC2CCCCO2)C1)OCCC1CCCCC1 O=C(CC1C=COC(OC2CCCCO2)C1)OCCc1ccccc1 C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;COC(C)=O;cO;CO IMPPAT3_PHYID013270 CID_6027 Alpha-d-xylopyranose alpha-d-xylose CID_6027 CHEBI:28518 ZINC000001529214 C791ZE5K1W SCHEMBL345574 MolPort-004-780-273 O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O O[C@@H]CO[C@@H][C@@H][C@H]6O))O))O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 SRBFZHDQGSBBOR-LECHCGJUSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@H](O)C IMPPAT3_PHYID013271 CID_6450302 (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid demethyloleuropein|Demethyloleuropein CID_6450302 ZINC000096017922 SCHEMBL569830 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=C\C)))CC=O)OCCcccccc6)O))O)))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1 HKVGJQVJNQRJPO-VTDDDATNSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID013272 CID_5363633 Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate z-(13,14-epoxy)tetradec-11-en-1-ol acetate|Z-(13,14-Epoxy)tetradec-11-en-1-ol acetate CID_5363633 CC(=O)OCCCCCCCCCC/C=C\C1OC1 CC=O)OCCCCCCCCCC/C=C\COC3 InChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10- SSNSHVODQWMOJI-BENRWUELSA-N C1CC1 C1CO1 C1CO1 COC(C)=O;C/C=C\C1CO1 IMPPAT3_PHYID013273 CID_5283376 (E)-Hexadec-11-enal 11-hexadecenal CID_5283376 ZINC000005509932 SCHEMBL811762 CCCC/C=C/CCCCCCCCCC=O CCCC/C=C/CCCCCCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5+ AMTITFMUKRZZEE-AATRIKPKSA-N CC=O;C/C=C/C IMPPAT3_PHYID013274 CID_10006 Hydantoin 2,4-imidazolidinedione CID_10006 CHEMBL122334 CHEBI:27612 ZINC000005133259 I6208298TA SCHEMBL27690 MolPort-001-788-370 O=C1NCC(=O)N1 O=CNCC=O)N5 InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) WJRBRSLFGCUECM-UHFFFAOYSA-N CC1CCC(C)C1 OC1CNC(O)N1 O=C1CNC(=O)N1 O=C1CNC(=O)N1 IMPPAT3_PHYID013275 CID_12444932 Wallichienene wallichienene|Wallichienene CID_12444932 ZINC000070454221 CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1C=C3)(C)CCCC2(C)C)C CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CCCC6C)C))))))))))))))))C InChI=1S/C30H48/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1 UIYGWCYYBGLGBF-ZNABNZNXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCC3=C12 CC(=C(C)C=CC)C IMPPAT3_PHYID013276 CID_101277263 Hopane-3beta,22-diol hopane 3beta,22-diol CID_101277263 ZINC000255209581 MolPort-044-754-198 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]5CO)C)C))))))))))))))C)))))C InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 FNUXMEOWJVTJJE-DTXRQUTOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID013277 CID_129650338 Shikonin acetate shikonin acetate CID_129650338 CC(=O)OC1(CC(=O)c2c(C1=O)c(O)ccc2O)[C@@H](CC=C(C)C)O CC=O)OCCC=O)ccC6=O))cO)ccc6O)))))))))[C@@H]CC=CC)C))))O InChI=1S/C18H20O7/c1-9(2)4-7-14(23)18(25-10(3)19)8-13(22)15-11(20)5-6-12(21)16(15)17(18)24/h4-6,14,20-21,23H,7-8H2,1-3H3/t14-,18?/m1/s1 MNGVKFABFGGTBC-IKJXHCRLSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1CCC(=O)c2ccccc21 COC(C)=O;cC(=O)C;cO;CC=C(C)C;CO IMPPAT3_PHYID013278 CID_5276618 Zeylanone zeylanone|Zeylanone CID_5276618 CHEMBL470457 Oc1cccc2c1C(=O)C1=C(C2=O)CC2C1(C)C(=O)c1c(C2=O)c(O)ccc1 Occcccc6C=O)C=CC6=O))CCC5C)C=O)ccC6=O))cO)ccc6 InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3 XVMQJJJRMHQCGD-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1CC1C(C)C3CCCCC3C(C)C12 OC1C2CCCCC2C(O)C2C1CC1C(O)C3CCCCC3C(O)C12 O=C1C2=C(C(=O)c3ccccc31)C1C(=O)c3ccccc3C(=O)C1C2 cO;CC1=C(C)C(=O)ccC1=O;cC(=O)C IMPPAT3_PHYID013279 CID_72584 Onychine onychin|Onychin|onychine CID_72584 CHEMBL181614 SCHEMBL8548579 Cc1ccnc2-c3c(C(=O)c12)cccc3 Ccccnc-ccC=O)c95))cccc6 InChI=1S/C13H9NO/c1-8-6-7-14-12-9-4-2-3-5-10(9)13(15)11(8)12/h2-7H,1H3 LTVBTVOAUQJJEV-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2NCCCC12 O=C1c2ccccc2-c2ncccc21 cC(=O)c;cnc IMPPAT3_PHYID013280 CID_102090488 Pteroside M pteroside m|Pteroside M CID_102090488 ZINC000095914610 OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cO)ccc6C))C=O)[C@@H]C5)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28O8/c1-8-6-12-14(15(8)22)9(2)11(10(3)16(12)23)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h8,13,17-21,23-26H,4-7H2,1-3H3/t8-,13-,17-,18+,19-,20-/m1/s1 TZNGMDRFTMPTMK-TUEQGGBMSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cO;cC(=O)C IMPPAT3_PHYID013281 CID_12310596 Beaumontia grandiflora Wallichoside CID_12310596 CHEMBL4212310 ZINC000067902585 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26-,27-,28-,29+,30-/m0/s1 YBZZSZQZDODUAA-JCTRZUIWSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 C[C@H](OC)OC;COC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID013282 CID_124740 1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl- onitinoside|Onitinoside CID_124740 ZINC000006068743 OCCc1c(C)c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1C)C(=O)C(C2)(C)C OCCccC)cO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))ccc6C))C=O)CC5)C)C InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1 CLZGEWQFWIBQEP-RGCXKDKSSA-N CC1CCC2C(CC3CCCCC3)CCCC12 OC1CCC2C(OC3CCCCO3)CCCC12 O=C1CCc2c(OC3CCCCO3)cccc21 CO;cO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID013283 CID_46849086 (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one onitisin CID_46849086 ZINC000014618153 MolPort-035-706-175 OCCc1c(C)c2c(c(c1C)O)C[C@@](C2=O)(C)CO OCCccC)cccc6C))O))C[C@@]C5=O))C)CO InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1 DKTHZTCRZGYKCV-HNNXBMFYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cO;cC(=O)C IMPPAT3_PHYID013284 CID_12041831 (2S)-5-hydroxy-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one onysilin|Onysilin CID_12041831 ZINC000014807053 MolPort-039-338-699 COc1cc2O[C@@H](CC(=O)c2c(c1OC)O)c1ccccc1 COcccO[C@@H]CC=O)c6cc%10OC)))O)))))cccccc6 InChI=1S/C17H16O5/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-7,9,12,19H,8H2,1-2H3/t12-/m0/s1 FAUVORGACLCWKX-LBPRGKRZSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID013285 CID_101418137 2',6'-Dihydroxychalcone 2',6'-dihydroxychalcone|2',6'-dihydroxychalcones CID_101418137 O=C(c1ccccc1)/C=C/c1c(O)cccc1O O=Ccccccc6))))))/C=C/ccO)cccc6O InChI=1S/C15H12O3/c16-13(11-5-2-1-3-6-11)10-9-12-14(17)7-4-8-15(12)18/h1-10,17-18H/b10-9+ RIORYYCJEWDIJK-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 c/C=C/C(c)=O;cO IMPPAT3_PHYID013286 CID_179543 2-Propen-1-one, 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (E)-; (2E)-1-(2,6-Dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-2-propen-1-one 2',6'-dihydroxy-4',5'-dimethoxychalcone CID_179543 COc1cc(O)c(c(c1OC)O)C(=O)C=Cc1ccccc1 COcccO)ccc6OC)))O))C=O)C=Ccccccc6 InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3 KVDNSLPRNTZIKF-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;cC=CC(c)=O IMPPAT3_PHYID013287 CID_102294784 Turpethic acid A turpethinic acid a CID_102294784 CCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCCCCC(=O)O CCC[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))))))O))O))))))CCCCCCCCCCC=O)O InChI=1S/C45H80O25/c1-5-14-22(15-12-10-8-6-7-9-11-13-16-25(48)49)64-45-40(31(55)28(52)24(18-47)66-45)70-42-35(59)32(56)37(20(3)62-42)67-44-36(60)39(69-43-34(58)30(54)27(51)23(17-46)65-43)38(21(4)63-44)68-41-33(57)29(53)26(50)19(2)61-41/h19-24,26-47,50-60H,5-18H2,1-4H3,(H,48,49)/t19-,20-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+/m0/s1 UGQXYJHYUCPHQY-PUPVUCAKSA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 CO[C@@H](C)OC;CO;CC(=O)O IMPPAT3_PHYID013288 CID_102294785 Turpethic acid B turpethinic acid b CID_102294785 CCCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCCCCC(=O)O CCCC[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))))))O))O))))))CCCCCCCCCCC=O)O InChI=1S/C46H82O25/c1-5-6-15-23(16-13-11-9-7-8-10-12-14-17-26(49)50)65-46-41(32(56)29(53)25(19-48)67-46)71-43-36(60)33(57)38(21(3)63-43)68-45-37(61)40(70-44-35(59)31(55)28(52)24(18-47)66-44)39(22(4)64-45)69-42-34(58)30(54)27(51)20(2)62-42/h20-25,27-48,51-61H,5-19H2,1-4H3,(H,49,50)/t20-,21-,22-,23-,24+,25+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1 VYHLREQIJTXJPX-LZAQUJCFSA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 CO[C@@H](C)OC;CO;CC(=O)O IMPPAT3_PHYID013289 CID_102294786 Turpethic acid C turpethinic acid c CID_102294786 CCCCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCCCCC(=O)O CCCCC[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))))))O))O))))))CCCCCCCCCCC=O)O InChI=1S/C47H84O25/c1-5-6-13-16-24(17-14-11-9-7-8-10-12-15-18-27(50)51)66-47-42(33(57)30(54)26(20-49)68-47)72-44-37(61)34(58)39(22(3)64-44)69-46-38(62)41(71-45-36(60)32(56)29(53)25(19-48)67-45)40(23(4)65-46)70-43-35(59)31(55)28(52)21(2)63-43/h21-26,28-49,52-62H,5-20H2,1-4H3,(H,50,51)/t21-,22-,23-,24-,25+,26+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+/m0/s1 DNSZZQYTCBYJME-LJYPKPPPSA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)C(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 C1CCC(OC2COC(OC3CCC(OC4CCCOC4)OC3)CC2OC2CCCCO2)OC1 CO[C@@H](C)OC;CO;CC(=O)O IMPPAT3_PHYID013290 CID_5312756 3,12-Dihydroxy-pentadecanoic acid 3,12-dihydroxy-pentadecanoic acid CID_5312756 CHEBI:168912 SCHEMBL8656062 CCCC(CCCCCCCCC(CC(=O)O)O)O CCCCCCCCCCCCCCC=O)O)))O))))))))))O InChI=1S/C15H30O4/c1-2-9-13(16)10-7-5-3-4-6-8-11-14(17)12-15(18)19/h13-14,16-17H,2-12H2,1H3,(H,18,19) FSZLBXAVPUVPDY-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013291 CID_5312758 4,12-Dihydroxy-pentadecanoic acid 4,12-dihydroxy-pentadecanoic acid|4,12-dihydroxy-pentadecanoic acid CID_5312758 CCCC(CCCCCCCC(CCC(=O)O)O)O CCCCCCCCCCCCCCC=O)O))))O)))))))))O InChI=1S/C15H30O4/c1-2-8-13(16)9-6-4-3-5-7-10-14(17)11-12-15(18)19/h13-14,16-17H,2-12H2,1H3,(H,18,19) QGZOSDDYSABQFX-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013292 CID_125639 3,12-Dihydroxyhexadecanoic acid 3,12-dihydroxy-hexadecanoic acid|3,12-dihydroxy-hexadecanoic acid CID_125639 SCHEMBL8658956 CCCCC(CCCCCCCCC(CC(=O)O)O)O CCCCCCCCCCCCCCCC=O)O)))O))))))))))O InChI=1S/C16H32O4/c1-2-3-10-14(17)11-8-6-4-5-7-9-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20) FEIUPFRYFFTGFY-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013293 CID_5312760 4,12-Dihydroxyhexadecanoic acid 4,12-dihydroxy-hexadecanoic acid|4,12-dihydroxy-hexadecanoic acid CID_5312760 CHEBI:165408 CCCCC(CCCCCCCC(CCC(=O)O)O)O CCCCCCCCCCCCCCCC=O)O))))O)))))))))O InChI=1S/C16H32O4/c1-2-3-9-14(17)10-7-5-4-6-8-11-15(18)12-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20) QXNNRMXGPQQIRN-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013294 CID_46173857 Ophiopogonin B ophiopogonin b (ruscogenin-α-l-rhamnopyranosyl (1→2)]-β-d-fucopyranoside)|ophiopogonin b|Ophiopogonin B CID_46173857 CHEBI:80879 ZINC000252495685 S18059B04U MolPort-039-052-342 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O)))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1 OWGURJWJHWYCIQ-AKYREZHBSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CO[C@@H](C)OC;CO;CC=C(C)C IMPPAT3_PHYID013295 CID_441893 Ruscogenin (25s)-ruscogenin|ruscogenin|Ruscogenin CID_441893 CHEMBL1169820 CHEBI:8913 ZINC000008234225 BXI92R2VUJ SCHEMBL147884 MolPort-006-111-374 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O)C[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 QMQIQBOGXYYATH-IDABPMKMSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID013296 CID_46173858 Ophiopogonin A ophiopogonin a|Ophiopogonin A|ophiopogonin a (ruscogenin-1-o[(3-o-acetyl)-α-l-rhamnopyranosyl (1→2)]-β-d-fucopyranoside) CID_46173858 CHEBI:80882 ZINC000242547689 MolPort-027-836-471 O[C@H]1C[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C O[C@H]C[C@@H]O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)C))))O)))))))O))O))))))[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 KSIVGTKSVYIZEB-GDUJLLAZSA-N C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC(=O)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013297 CID_90477999 [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate ophiopogonin c (mono-o-acetylophiopogonin d) CID_90477999 ZINC000238809212 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)OC(=O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)OC=O)C)))))O[C@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))C InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1 MQTJXIHSKXORQL-RFMZWHELSA-N C1CCC(CC2CCCC(CC3CCCC4CCC5C6CC7CC8(CCCCC8)CC7C6CCC5C43)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCCC4CCC5C6CC7OC8(CCCCO8)CC7C6CCC5C43)C2OC2CCCCO2)OC1 C1=C2CCCC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CC(=O)OC;CO[C@H](C)OC;CO[C@@H](C)OC;CO;CO[C@@H](OC)C IMPPAT3_PHYID013298 CID_46173859 Ophiopogonin D ophiopogonin d (ruscogenin-α-l-rhamnopyranosyl (1→2) [β-d-xylopyranosyl (1→3)]-β-d-fucopyranoside) CID_46173859 CHEBI:80883 ZINC000238808913 MolPort-023-220-749 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O)))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))C InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1 FHKHGNFKBPFJCB-LYLKFOBISA-N C1CCC(CC2CCCC(CC3CCCC4CCC5C6CC7CC8(CCCCC8)CC7C6CCC5C43)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCCC4CCC5C6CC7OC8(CCCCO8)CC7C6CCC5C43)C2OC2CCCCO2)OC1 C1=C2CCCC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CO;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID013299 CID_10087732 Ophiopogonone A ophiopogonone a|Ophiopogonone A CID_10087732 CHEBI:81113 ZINC000013481907 Oc1cc2occ(c(=O)c2c(c1C)O)Cc1ccc2c(c1)OCO2 Occcoccc=O)c6cc%10C))O))))Ccccccc6)OCO5 InChI=1S/C18H14O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-7,19-20H,4,8H2,1H3 BBYSWXUKFBVXAO-UHFFFAOYSA-N CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12 cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID013300 CID_14826840 Ophiopogonone B ophiopogonone b|Ophiopogonone B CID_14826840 CHEBI:81114 ZINC000013327565 COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2)O)C COcccccc6))Cccoccc6=O))cO)ccc6)O))C InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3 DVZDRBCAEIJEEA-UHFFFAOYSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=c1c(Cc2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID013301 CID_9996586 Ophiopogonanone A ophiopogonanone a|Ophiopogonanone A CID_9996586 CHEBI:81117 O=C1C(COc2c1c(O)c(c(c2)O)C)Cc1ccc2c(c1)OCO2 O=CCCOcc6cO)ccc6)O))C)))))))Ccccccc6)OCO5 InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3 QBRLTNYECODTFP-UHFFFAOYSA-N CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1Cc1ccc2c(c1)OCO2 cC(=O)C;cOC;cO;c1cOCO1 IMPPAT3_PHYID013302 CID_10065830 Methylophiopogonone A methylophiopogonone a CID_10065830 CHEBI:81115 ZINC000013481896 SCHEMBL6664163 MolPort-039-339-075 Cc1c(O)c(C)c2c(c1O)c(=O)c(co2)Cc1ccc2c(c1)OCO2 CccO)cC)ccc6O))c=O)cco6))Ccccccc6)OCO5 InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3 AUTZLTCWRDPAPV-UHFFFAOYSA-N CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12 cO;c=O;coc;c1cOCO1 IMPPAT3_PHYID013303 CID_23259413 Methylophiopogonone B methylophiopogonone b CID_23259413 CHEBI:81116 ZINC000013327523 COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2C)O)C COcccccc6))Cccoccc6=O))cO)ccc6C))O))C InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3 BUTFXZVBLOLETI-UHFFFAOYSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=c1c(Cc2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID013304 CID_53466984 (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one Methyl ophiopogonanone A|methylophiopogananone a|methylophiopogonanone a CID_53466984 ZINC000013481899 MolPort-020-005-879 O=C1[C@@H](COc2c1c(O)c(C)c(c2C)O)Cc1ccc2c(c1)OCO2 O=C[C@@H]COcc6cO)cC)cc6C))O))))))))Ccccccc6)OCO5 InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1 BXTNNJIQILYHJB-GFCCVEGCSA-N CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1Cc1ccc2c(c1)OCO2 cC(=O)C;cOC;cO;c1cOCO1 IMPPAT3_PHYID013305 CID_46886723 Methylophiopogonanone B Methyl ophiopogonanone B|methylophiopogananone b|methylophiopogonanone b CID_46886723 CHEMBL1098293 ZINC000013327529 MolPort-027-720-890 COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2C)O)C COcccccc6))C[C@@H]COccC6=O))cO)ccc6C))O))C InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1 UFMAZRUMVFVHLY-CYBMUJFWSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1Cc1ccccc1 cOC;cC(=O)C;cO IMPPAT3_PHYID013306 CID_494089 Methoxycamptothecin camptothecin,10-methoxy CID_494089 SCHEMBL9384862 CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(cc4cc3Cn1c2=O)OC CCCO)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O))))))))OC InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3 KLFJSYOEEYWQMR-UHFFFAOYSA-N CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1 O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 CO;COC(=O)C;cnc;cn(c)C;c=O;cOC IMPPAT3_PHYID013307 CID_160710 Cnidilide cnidilide CID_160710 CHEMBL2252753 CHEBI:80808 SCHEMBL11967660 CCCC[C@@H]1OC(=O)[C@H]2[C@@H]1CCC=C2 CCCC[C@@H]OC=O)[C@H][C@@H]5CCC=C6 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 UXDIXFDKSPCUIX-AXFHLTTASA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2CCC=CC12 COC(=O)C;CC=CC IMPPAT3_PHYID013308 CAS_18836-78-7 Dihydrooenanthetol dihydrooenanthetol CCCCCC/C=C/C=C/C#CC#CCCCO CCCCCC/C=C/C=C/C#CC#CCCCO InChI=1S/C17H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h7-10,18H,2-6,15-17H2,1H3/b8-7+,10-9+ ZKUCSQMMDJDRPK-XBLVEGMJSA-N CC#CC#C/C=C/C=C/C;CO IMPPAT3_PHYID013309 CID_15559227 (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-dione falcarindione CID_15559227 ZINC000225680556 CCCCCCC/C=C\C(=O)C#CC#CC(=O)C=C CCCCCCC/C=C\C=O)C#CC#CC=O)C=C InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10- WFXDNWZWONCJFS-UVTDQMKNSA-N C=CC(=O)C#CC#CC(=O)/C=C\C IMPPAT3_PHYID013310 CID_102401026 Neobetanin neobetanin|neobetanin (14, 15-dehydro betanin) CID_102401026 OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/c2cc(nc(c2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccC[C@H]Nc5cc9O))))/C=C/cccncc6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24+/m0/s1 JGRJFJIJVQCUMW-HQSRNOONSA-N C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 C(=CN1CCc2cc(OC3CCCCO3)ccc21)c1ccncc1 CO;cO[C@@H](C)OC;c/C=C/N(c)C;cO;cnc;cC(=O)O;CC(=O)O IMPPAT3_PHYID013311 CID_10034839 6-Hydroxymethyl-4-methoxy-2H-pyran-2-one opuntiol|Opuntiol CID_10034839 ZINC000014455311 SCHEMBL5363155 COc1cc(CO)oc(=O)c1 COcccCO))oc=O)c6 InChI=1S/C7H8O4/c1-10-5-2-6(4-8)11-7(9)3-5/h2-3,8H,4H2,1H3 LQJXQKKJSKMSHO-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=c1cccco1 cOC;c=O;CO;coc IMPPAT3_PHYID013312 CID_86328677 Isorhamnetin-3-O-galactoside isorhamnetin-3-o-galactoside CID_86328677 ZINC000071789541 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19+,22+/m1/s1 CQLRUIIRRZYHHS-HEQLHBKPSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID013313 CID_23634491 isorhamnetin 3-O-rhamnoside isorhamnetin-3-o-rhamnoside CID_23634491 CHEMBL485261 ZINC000040412761 COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 UXXAEVMOIUAYQT-UFGFRKJLSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cO;cOC;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID013314 CID_129829598 Trihydroxy-methoxy-flavonol trihydroxy-methoxy-flavonol CID_129829598 COc1c(O)c(O)c(c2c1c(=O)c(O)c(o2)c1ccccc1)O COccO)cO)ccc6c=O)cO)co6)cccccc6)))))))))))O InChI=1S/C16H12O7/c1-22-15-8-9(17)11(19)14(7-5-3-2-4-6-7)23-16(8)13(21)10(18)12(15)20/h2-6,18-21H,1H3 RAPWTMDENVVCRB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID013315 CID_5281176 Betalamic acid betalamic acid CID_5281176 CHEMBL2062984 CHEBI:27483 SCHEMBL2186623 O=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O O=C/C=C\C[C@H]NC=C\6)C=O)O))))C=O)O InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1 YQDKULBMDMPFLH-FSRBREEPSA-N CC1CCCCC1 CC1CCNCC1 C=C1C=CNCC1 O=C/C=C1/C=C(C(=O)O)NCC1;CC(=O)O IMPPAT3_PHYID013316 CID_10317980 Corchoionoside C corchoionoside c CID_10317980 CHEMBL444196 ZINC000031154896 MolPort-035-706-268 OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1 SWYRVCGNMNAFEK-PUVRWCMWSA-N CC1CCC(CCCCC2CCCCC2)CC1 OC1CCC(CCCOC2CCCCO2)CC1 O=C1C=CC(C=CCOC2CCCCO2)CC1 CO;CO[C@@H](C)OC;C/C=C/C;CC(=O)C=C(C)C IMPPAT3_PHYID013317 CID_74112 Trimethyl citrate trimethyl citrate CID_74112 CHEMBL455514 ZINC000001701815 2P8176332L SCHEMBL168730 MolPort-000-159-276 COC(=O)C(CC(=O)OC)(CC(=O)OC)O COC=O)CCC=O)OC))))CC=O)OC))))O InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3 HDDLVZWGOPWKFW-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID013318 CID_151011 2-Hydroxy-1,4-benzoquinone hydroxyquinone CID_151011 CHEBI:18400 C7I5HV2JFI SCHEMBL221723 O=C1C=CC(=O)C(=C1)O O=CC=CC=O)C=C6)O InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H GPLIMIJPIZGPIF-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 O=C1C=CC(=O)C(O)=C1 IMPPAT3_PHYID013319 CID_75872 4-Isopropylphenyl acetate phenol, 4-(1-methylethyl)-acetate CID_75872 CHEMBL486945 ZINC000001600128 SCHEMBL1714626 CC(=O)Oc1ccc(cc1)C(C)C CC=O)Occcccc6))CC)C InChI=1S/C11H14O2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12/h4-8H,1-3H3 SGFXBRIXZGHPBH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID013320 CID_5370331 6-Methyl-cyclodec-5-enol 6-methyl-cyclodec-5-enol CID_5370331 OC1CCCC/C(=C\CCC1)/C OCCCCC/C=C\CCC%10))))/C InChI=1S/C11H20O/c1-10-6-2-4-8-11(12)9-5-3-7-10/h6,11-12H,2-5,7-9H2,1H3/b10-6- TXYWOYSJYBLUEY-POHAHGRESA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCCCCC1 CO;C/C=C(/C)C IMPPAT3_PHYID013321 CID_538935 2-(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate epoxy-α-terpenyl acetate CID_538935 CC(=O)OC(C1CCC2(C(C1)O2)C)(C)C CC=O)OCCCCCCC6)O3))C)))))C)C InChI=1S/C12H20O3/c1-8(13)14-11(2,3)9-5-6-12(4)10(7-9)15-12/h9-10H,5-7H2,1-4H3 ZQUBQCGVEVKYNE-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 COC(C)=O;CC1OC1(C)C IMPPAT3_PHYID013322 CID_12394 1-Bromopentadecane pentadecyl bromide CID_12394 CHEMBL3183401 ZINC000095731499 SCHEMBL422449 MolPort-003-927-261 CCCCCCCCCCCCCCCBr CCCCCCCCCCCCCCCBr InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3 JKOTZBXSNOGCIF-UHFFFAOYSA-N CBr IMPPAT3_PHYID013323 CHEMSPIDER_23254880 Hexenylisopentanoate hexenylisopentanoate CCCCC=COC(=O)CC(C)C CCCCC=COC=O)CCC)C InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3 VDCZNJPCWOXBSP-UHFFFAOYSA-N CC=COC(C)=O IMPPAT3_PHYID013324 CID_80165 6-Dodecanone 6-dodecanone CID_80165 ZINC000002528343 SCHEMBL5725 CCCCCCC(=O)CCCCC CCCCCCC=O)CCCCC InChI=1S/C12H24O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h3-11H2,1-2H3 ZAQZICGOYPRHCK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013325 CID_5283381 9-Octadecenal 9-octadecenal CID_5283381 CHEMBL190707 CHEBI:173892 979G27P46D SCHEMBL260834 CCCCCCCC/C=C/CCCCCCCC=O CCCCCCCC/C=C/CCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+ ZENZJGDPWWLORF-MDZDMXLPSA-N C/C=C/C;CC=O IMPPAT3_PHYID013326 CID_77196 Cyclooctanemethanol cyclooctanemethanol CID_77196 ZINC000001662386 SCHEMBL195390 MolPort-006-115-538 OCC1CCCCCCC1 OCCCCCCCCC8 InChI=1S/C9H18O/c10-8-9-6-4-2-1-3-5-7-9/h9-10H,1-8H2 ZHPBLHYKDKSZCQ-UHFFFAOYSA-N C1CCCCCCC1 C1CCCCCCC1 C1CCCCCCC1 CO IMPPAT3_PHYID013327 CID_91749849 (E)-Longipinocarveol (e)-longipinocarveol CID_91749849 C=C1C(O)CC2C3C1C2(C)CCCC3(C)C C=CCO)CCCC6C4C)CCCC7C)C InChI=1S/C15H24O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10-13,16H,1,5-8H2,2-4H3 WAOFYFVAVCDGBJ-UHFFFAOYSA-N CC1CCC2C3CCCCC2C13 CC1CCC2C3CCCCC2C13 C=C1CCC2C3CCCCC2C13 C=C(C)C;CO IMPPAT3_PHYID013328 CID_10149024 4-Isopropylsalicylaldehyde 4-isopropyl salicylaldehyde CID_10149024 CHEMBL353354 ZINC000013589376 SCHEMBL676459 MolPort-029-006-892 O=Cc1ccc(cc1O)C(C)C O=Ccccccc6O)))CC)C InChI=1S/C10H12O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-7,12H,1-2H3 NSLDZVUVKUIYNL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID013329 CID_7269 1,2,4,5-Tetramethylbenzene durene CID_7269 CHEMBL1797134 CHEBI:38978 ZINC000001295393 181426CFYB SCHEMBL39444 MolPort-001-779-961 Cc1cc(C)c(cc1C)C CcccC)ccc6C)))C InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 SQNZJJAZBFDUTD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID013330 CID_7249 3,4-Dimethylphenol 3.4-xylenol CID_7249 CHEMBL192008 CHEBI:39839 ZINC000001576886 4L479F5JU6 SCHEMBL125704 MolPort-001-791-603 Oc1ccc(c(c1)C)C Occcccc6)C))C InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 YCOXTKKNXUZSKD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013331 CID_11450 3-tert-Butylphenol 3-tert-butylphenol CID_11450 CHEMBL224899 CHEBI:34348 ZINC000002012740 2382U55WN2 SCHEMBL50933 MolPort-001-791-405 Oc1cccc(c1)C(C)(C)C Occcccc6)CC)C)C InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CYEKUDPFXBLGHH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013332 CID_521562 Thymol-TMS thymol-tms CID_521562 Cc1ccc(c(c1)O[Si](C)(C)C)C(C)C Ccccccc6)O[Si]C)C)C))))CC)C InChI=1S/C13H22OSi/c1-10(2)12-8-7-11(3)9-13(12)14-15(4,5)6/h7-10H,1-6H3 UTGMDFONUNJYQP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO[Si](C)(C)C IMPPAT3_PHYID013333 CID_5371002 alpha-Irone 6-methyl-α-ionone|6-methyl--ionone|alpha-Irone CID_5371002 CHEMBL3183603 CHEBI:10284 SCHEMBL158416 CC(=O)/C=C/C1C(=CCC(C1(C)C)C)C CC=O)/C=C/CC=CCCC6C)C))C))))C InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ JZQOJFLIJNRDHK-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID013334 CID_5497122 12-Hydroxyjasmonic acid 12-hydroxyjasmonic acid CID_5497122 CHEBI:37420 ZINC000031158761 SCHEMBL5912267 MolPort-006-668-478 OCC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O OCC/C=C\C[C@@H][C@H]CCC5=O))))CC=O)O InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1 RZGFUGXQKMEMOO-BSANDHCLSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CO;C/C=C\C;CC(=O)C;CC(=O)O IMPPAT3_PHYID013335 CID_179536 Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)- 3-34-dihydroxyphenyllactic acid CID_179536 ZINC000000895534 SCHEMBL5691448 OC(=O)[C@H](Cc1ccc(c(c1)O)O)O OC=O)[C@H]Ccccccc6)O))O))))))O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m0/s1 PAFLSMZLRSPALU-QMMMGPOBSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cO;CO IMPPAT3_PHYID013336 CID_6451084 Lithospermic acid B lithospermic acid b CID_6451084 CHEMBL1615434 CHEBI:134301 ZINC000003915684 C1GQ844199 SCHEMBL19512041 MolPort-006-395-923 O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O O=CO[C@@H]C=O)O))Ccccccc6)O))O))))))))/C=C/cccccc6[C@H]C=O)O[C@@H]C=O)O))Ccccccc6)O))O)))))))))[C@H]O5)cccccc6)O))O)))))))))O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1 SNKFFCBZYFGCQN-VWUOOIFGSA-N CC(CCCC1CCCCC1)CCC1CCCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)C12 OC(CCC1CCCC2OC(C3CCCCC3)C(C(O)OCCC3CCCCC3)C12)OCCC1CCCCC1 O=C(C=Cc1cccc2c1C(C(=O)OCCc1ccccc1)C(c1ccccc1)O2)OCCc1ccccc1 c/C=C/C(=O)OC;CC(=O)O;cO;COC(C)=O;cOC IMPPAT3_PHYID013337 CID_293172 Thymyl ether thymyl ether) CID_293172 ZINC000001610589 SCHEMBL11043528 Cc1ccc(c(c1)Oc1cc(C)ccc1C(C)C)C(C)C Ccccccc6)OcccC)ccc6CC)C))))))))))CC)C InChI=1S/C20H26O/c1-13(2)17-9-7-15(5)11-19(17)21-20-12-16(6)8-10-18(20)14(3)4/h7-14H,1-6H3 YCUFSWSSTPKFHC-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCC2)CC1 c1ccc(Oc2ccccc2)cc1 cOc IMPPAT3_PHYID013338 CID_5541 Triacetin triacetin CID_5541 CHEMBL1489254 CHEBI:9661 ZINC000001530705 XHX3C3X673 SCHEMBL3870 MolPort-001-787-791 CC(=O)OC(COC(=O)C)COC(=O)C CC=O)OCCOC=O)C))))COC=O)C InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 URAYPUMNDPQOKB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013339 CID_6444015 Brandioside 2'-o-acetyl poliumoside CID_6444015 O=C(OC1C(COC2OC(C)C(C(C2O)O)O)OC(C(C1OC1OC(C)C(C(C1O)O)O)OC(=O)C)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=COCCCOCOCC)CCC6O))O))O)))))))OCCC6OCOCC)CCC6O))O))O)))))))OC=O)C))))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+ RIHCCESRYIALPG-RMKNXTFCSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 c/C=C/C(=O)OC;COC(C)OC;CO;COC(OC)C;COC(C)=O;cO IMPPAT3_PHYID013340 CID_12443368 5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one tetuin CID_12443368 OCC1OC(Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccccc2)C(C(C1O)O)O OCCOCOccO)cccc6O))c=O)cco6)cccccc6)))))))))))))))CCC6O))O))O InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2 WTYYPLMAODUDGW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 CO;cOC(C)OC;cO;c=O;coc IMPPAT3_PHYID013341 CID_3084961 Oroxindin 5-hydroxy-8-methoxy-7-o-beta-d-glucuronyl-flavone (oroxindin)|oroxindin|5-hydroxy-8-methoxy-7-o-β-d-glucuronyl-flavone (oroxindin)|5-hydroxy-8-methoxy-7-o-β-d-glucuronyl-flavone (oroxindin)|Oroxindin|wogonin-7-o-glucuronide|wogonin, 7-o-glucuronide CID_3084961 CHEMBL464732 CHEBI:61282 ZINC000028537647 ETX4944Z3R MolPort-001-740-697 COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccccc1)O COccO[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))cccc6occc6=O)))cccccc6))))))))))O InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1 LNOHXHDWGCMVCO-NTKSAMNMSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cO;cOC;cO[C@@H](C)OC;CC(=O)O;CO;coc;c=O IMPPAT3_PHYID013342 CID_9816931 Dihydrobaicalein dihydrobaicalein CID_9816931 SCHEMBL12068882 O=C1CC(Oc2c1c(O)c(c(c2)O)O)c1ccccc1 O=CCCOcc6cO)ccc6)O))O))))))cccccc6 InChI=1S/C15H12O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-5,7,11,17-19H,6H2 GPDJGLOROGNHJD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cC(=O)C;cOC;cO IMPPAT3_PHYID013343 CID_44258427 Scutellarein 7-rutinoside scutellarein-7-rutinoside CID_44258427 OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))Occcoccc=O)c6cc%10O))O)))))cccccc6))O InChI=1S/C27H30O15/c1-9-18(30)22(34)24(36)26(39-9)38-8-16-20(32)23(35)25(37)27(42-16)41-15-7-14-17(21(33)19(15)31)12(29)6-13(40-14)10-2-4-11(28)5-3-10/h2-7,9,16,18,20,22-28,30-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26+,27+/m0/s1 CMAUMDKYDZZLTH-LZIXYWLMSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;cO;cO[C@@H](C)OC;CO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID013344 CID_44258404 Baicalein 6-glucoside baicalein 6-glucoside CID_44258404 OCC1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccccc2)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OccO)cccc6O))c=O)cco6)cccccc6)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14?,16-,18+,19?,21+/m1/s1 WTYYPLMAODUDGW-LWACGCBYSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID013345 CID_177032 Flavanone, 5,7-dihydroxy-6-methoxy- dihydrooroxylin a CID_177032 CHEMBL253465 ZINC000005998641 MolPort-039-338-620 COc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1 COccO)cccc6O))C=O)C[C@H]O6)cccccc6 InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1 QUAPPCXFYKSDSV-LBPRGKRZSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID013346 CID_7020615 3'-Hydroxy-5,6,7,4'-tetramethoxyflavone eupatorin-5-methylether|Flavone, 3'-hydroxy-5,6,7.4'-tetramethoxy CID_7020615 CHEMBL124885 ZINC000002566088 SCHEMBL1764630 MolPort-009-753-911 COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)OC COcccoccc=O)c6cc%10OC)))OC))))))cccccc6)O))OC InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 LYLDPYNWDVVPIQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID013347 CID_102145335 Orthenthose orthenthose|Orthenthose CID_102145335 CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1[C@@H](OC)C[C@@H](O[C@H]1C)O CO[C@H]C[C@@H]O[C@H][C@@H]6O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O))))))))))))C)))O[C@@H][C@@H]OC))C[C@@H]O[C@H]6C)))O InChI=1S/C28H50O13/c1-13-25(30)17(31-5)10-22(36-13)39-27-15(3)38-24(12-19(27)33-7)41-28-16(4)37-23(11-20(28)34-8)40-26-14(2)35-21(29)9-18(26)32-6/h13-30H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-/m0/s1 SVICIRIKJUYFAG-CMBLWHRASA-N C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1 COC;C[C@H](OC)OC;C[C@H](O)OC;CO IMPPAT3_PHYID013348 CID_15385858 orthosiphol A orthosiphol a|Orthosiphol A CID_15385858 CHEMBL508620 ZINC000049899468 SCHEMBL1990731 C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O C=C[C@@]C)C[C@@H]OC=O)cccccc6))))))))[C@H][C@@]C6=O))O)[C@H]OC=O)C)))C[C@@H][C@]6C)[C@@H]OC=O)cccccc6))))))))[C@@H]OC=O)C)))[C@H]C6C)C))O InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 HIBFBUSEUDRQMX-OFUWLHILSA-N CC(CC1CCCC2CCC3C(C)CCC(CC(C)C4CCCCC4)C3C21)C1CCCCC1 OC1CCC(OC(O)C2CCCCC2)C2C1CCC1CCCC(OC(O)C3CCCCC3)C12 O=C(OC1CCCC2CCC3C(=O)CCC(OC(=O)c4ccccc4)C3C21)c1ccccc1 cC(=O)OC;C=CC;CC(=O)OC;CO;CC(=O)C IMPPAT3_PHYID013349 CID_15385859 orthosiphol B orthosiphol b|Orthosiphol B CID_15385859 CHEMBL509129 ZINC000049899625 SCHEMBL1996101 C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C C=C[C@@]C)C[C@@H]OC=O)cccccc6))))))))[C@H][C@@]C6=O))O)[C@H]OC=O)C)))C[C@@H][C@]6C)[C@@H]OC=O)cccccc6))))))))[C@@H]O)[C@H]C6C)C))OC=O)C InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 BXKNTIMTKVZYDP-OFUWLHILSA-N CC(CC1CCCC2CCC3C(C)CCC(CC(C)C4CCCCC4)C3C21)C1CCCCC1 OC1CCC(OC(O)C2CCCCC2)C2C1CCC1CCCC(OC(O)C3CCCCC3)C12 O=C(OC1CCCC2CCC3C(=O)CCC(OC(=O)c4ccccc4)C3C21)c1ccccc1 cC(=O)OC;C=CC;CO;CC(=O)OC;CC(=O)C IMPPAT3_PHYID013350 CID_44583689 orthosiphol D orthosiphol d|Orthosiphol D CID_44583689 CHEMBL448572 ZINC000044351239 SCHEMBL12566539 C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C C=C[C@@]C)C[C@@H]OC=O)cccccc6))))))))[C@H][C@@]C6=O))O)[C@H]OC=O)C)))C[C@@H][C@]6C)C=COC=O)C)))C=O)C6C)C InChI=1S/C31H36O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,16,20,22-24,37H,1,14-15H2,2-7H3/t20-,22+,23-,24-,29+,30+,31+/m1/s1 LSZJDNYREMWISO-FHGPSSOVSA-N CC1CCC2C(CCC3C(C)CCC(CC(C)C4CCCCC4)C32)C1 OC1CCC2C(CCC3C(O)CCC(OC(O)C4CCCCC4)C32)C1 O=C1C=CC2C(CCC3C(=O)CCC(OC(=O)c4ccccc4)C32)C1 CC(=O)OC(=CC)C(=O)C;C=CC;cC(=O)OC;CC(=O)C;CO;CC(=O)OC IMPPAT3_PHYID013351 CID_24693 Methylphenol methylphenol CID_24693 CHEMBL1410808 SCHEMBL6243247 Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O Ccccccc6O.Ccccccc6)O.Ccccccc6))O InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3 QTWJRLJHJPIABL-UHFFFAOYSA-N cO IMPPAT3_PHYID013352 CID_162644 Momilactone A momilactone a|Momilactone A CID_162644 CHEMBL2271029 CHEBI:49191 SCHEMBL2808327 C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CCC(=O)[C@@]4(C(=O)O3)C)C1 C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)CCC=O)[C@@]6C=O)O9))C)))))))))C6 InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 MPHXYQVSOFGNEN-JGHPTVLTSA-N CC1CCC2C3CCCCC3CC3CC(C)C1C32 OC1CCC2C3CCCCC3CC3OC(O)C1C32 O=C1CCC2C3CCCCC3=CC3OC(=O)C1C32 C=CC;CC(=CC)C;CC(=O)C;COC(=O)C IMPPAT3_PHYID013353 CID_11580753 (1S,2R,5R,9R,12R,13S,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one momilactone b CID_11580753 ZINC000035857654 C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]52CC[C@](OC5)([C@@]4(C(=O)O3)C)O)C1 C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6CC[C@]OC6))[C@@]6C=O)O9))C))O))))))))C6 InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14-,15+,17-,18+,19+,20+/m1/s1 SONPFFIKLYCKOY-YCLZOZFNSA-N CC1CC2CC3CCCCC3C34CCC(CC3)C1C24 OC1OC2CC3CCCCC3C34CCC(OC3)C1C24 O=C1OC2C=C3CCCCC3C34CCC(OC3)C1C24 C=CC;CC(=CC)C;CO[C@@](O)(C)C;COC(=O)C IMPPAT3_PHYID013354 CID_442618 Neocarlinoside neocarlinoside CID_442618 CHEBI:7500 ZINC000004098557 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@H]OC[C@@H][C@@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1 XBGYTZHKGMCEGE-LQYCTPBQSA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;coc;COC;cO;c=O IMPPAT3_PHYID013355 CID_3084375 Triacontanal triacontanal|Triacontanal CID_3084375 CHEBI:84946 ZINC000062240031 SCHEMBL15136035 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3 CGNVIRPGBUXJES-UHFFFAOYSA-N CC=O IMPPAT3_PHYID013356 CID_176496 Oryzalexin B (+) oryzalexin b|oryzalexin b CID_176496 ZINC000005765828 1166391B13 C=C[C@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@H]1[C@@]2(C)CCC(=O)C1(C)C C=C[C@]C)CC[C@@H]C=C6)[C@@H]O)C[C@H][C@@]6C)CCC=O)C6C)C InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 PXSLLXAAZWPICX-YMBUTIGBSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCCC32)C1 O=C1CCC2C(CCC3=CCCCC32)C1 C=CC;CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID013357 CID_442974 5-(12-Heptadecenyl)-resorcinol 1,5-(12-hepta decenyl)-resoreinol|5-(12-heptadecenyl)-resorcinol CID_442974 CCCCC=CCCCCCCCCCCCc1cc(O)cc(c1)O CCCCC=CCCCCCCCCCCCcccO)ccc6)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3 KDUIMXINOLVPCT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;CC=CC IMPPAT3_PHYID013358 CID_194573 3-Hydroxymugineic acid 3-hydroxy mugineic acid CID_194573 CHEBI:38158 SCHEMBL1057620 O[C@H](C(=O)O)CCN[C@@H]([C@H](CN1C[C@H]([C@H]1C(=O)O)O)O)C(=O)O O[C@H]C=O)O))CCN[C@@H][C@H]CNC[C@H][C@H]4C=O)O)))O)))))O))C=O)O InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1 QPIOQLJXMZWNFJ-PQFOHKHZSA-N C1CCC1 C1CNC1 C1CNC1 CO;CC(=O)O;CNC;CN(C)C IMPPAT3_PHYID013359 CID_16070022 avenic acid B avenic acid b CID_16070022 CHEBI:38156 ZINC000013374812 OCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O OCC[C@@H]C=O)O))NCC[C@@H]C=O)O))O InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1 YVTYLIZWVFUUMH-WDSKDSINSA-N CO;CC(=O)O;CNC IMPPAT3_PHYID013360 CID_185893 Dotriacontanal dotriacontanal CID_185893 CHEBI:84950 SCHEMBL3190497 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3 NNZVKPZICXRDJI-UHFFFAOYSA-N CC=O IMPPAT3_PHYID013361 CID_754 Glycerophosphoric acid glycerophosphoric acid CID_754 CHEMBL358320 CHEBI:14336 9NTI6P3O4X SCHEMBL7340 MolPort-006-147-729 OCC(COP(=O)(O)O)O OCCCOP=O)O)O))))O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N CO;COP(=O)(O)O IMPPAT3_PHYID013362 CID_152656 (2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate iaa myoinositol CID_152656 O=C(Cc1c[nH]c2c1cccc2)OC1C(O)C(O)C(C(C1O)O)O O=CCcc[nH]cc5cccc6))))))))))OCCO)CO)CCC6O))O))O InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2 XUACNUJFOIKYPQ-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCC2CCCCC21 OC(CC1CNC2CCCCC12)OC1CCCCC1 O=C(Cc1c[nH]c2ccccc12)OC1CCCCC1 COC(C)=O;c[nH]c;CO IMPPAT3_PHYID013363 CID_86289490 oryzalexin E oryzalexin e (isopimara-8(14),15-diene-3beta,9alpha-diol)|oryzalexin e[isopimara-8(14),15-diene-3β,9α-diol CID_86289490 CHEBI:78259 ZINC000095620480 C=C[C@]1(C)CC[C@@]2(C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O C=C[C@]C)CC[C@@]C=C6)CC[C@H][C@@]6C)CC[C@H]C6C)C))O)))))))))O InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 RGLTYROISYBKIW-BDUQCRIQSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C;CO IMPPAT3_PHYID013364 CID_6042 vitamin B1 oryzenin CID_6042 CHEMBL1588 CHEBI:33283 X66NSO3N35 SCHEMBL10074 MolPort-002-052-059 OCCc1sc[n+](c1C)Cc1cnc(nc1N)C.[Cl-] OCCcsc[n+]c5C))Cccncnc6N)))C.[Cl-] InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 MYVIATVLJGTBFV-UHFFFAOYSA-M C1CCC(CC2CCCC2)CC1 C1NCC(CN2CCSC2)CN1 c1ncc(C[n+]2ccsc2)cn1 CO;csc;c[n+](C)c;cnc;cN;[Cl-] IMPPAT3_PHYID013365 CID_86289489 oryzalexin D phytoa lexin-oryzalexin-d|oryzalexin d CID_86289489 CHEBI:78256 ZINC000085593865 C=C[C@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O C=C[C@]C)CC[C@@H]C=C6)[C@@H]O)C[C@H][C@@]6C)CC[C@H]C6C)C))O InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 HRWWBCRSPUEXDM-XTMWUNHTSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID013366 CID_158755 Oryzalexin A phytoalexins- (+)oryzalexin a|oryzalexin a CID_158755 CHEBI:78258 ZINC000004097923 6I1EDL774J C=C[C@]1(C)CC[C@@H]2C(=C1)C(=O)C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O C=C[C@]C)CC[C@@H]C=C6)C=O)C[C@H][C@@]6C)CC[C@H]C6C)C))O InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 QOWLIQGNZBOQNG-JECYIRHJSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2C2CCCC=C12 C=CC;CC(=O)C(=CC)C;CO IMPPAT3_PHYID013367 CAS_50479-56-6 3-Deoxy-d-arabino-hexono-1,4-lactone 3-deoxy-d-arabino-hexono-1,4-lactone OC(=O)C(c1ccccc1)N=Cc1ccccc1 OC=O)Ccccccc6))))))N=Ccccccc6 InChI=1S/C15H13NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-11,14H,(H,17,18) YDMVCHHYLLLLAF-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CNCC2CCCCC2)CC1 C(=NCc1ccccc1)c1ccccc1 CC(=O)O;cC=NC IMPPAT3_PHYID013368 CID_101280214 24-Methyl-24-methoxycycloartanol 24-methyl-24-methoxycycloartanol CID_101280214 COC(C(C)C)(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C COCCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1 KJZFRJMMSQEEPG-FFMUYPJPSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 COC;CO IMPPAT3_PHYID013369 CID_11126294 2-C-methyl-d-erythrono-1,4-lactone 2-C-methyl-d-erythrono-1,4-lactone|2-c-methyl-d-erythrono-1,4-lactone CID_11126294 UHG7K52SWD Molport-023-279-008 C[C@@]1(O)[C@H](O)COC1=O C[C@@]O)[C@H]O)COC5=O InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5-/m1/s1 OHTGZAWPVDWARE-NQXXGFSBSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CO;COC(=O)C IMPPAT3_PHYID013370 CID_25792362 Dehydrocoronamic acid 15,16-dihydrocoronaric-acid CID_25792362 ZINC000013525911 SCHEMBL15402932 N[C@]1(C[C@H]1C=C)C(=O)O N[C@]C[C@H]3C=C))))C=O)O InChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/t4-,6+/m1/s1 GALLMPFNVWUCGD-XINAWCOVSA-N C1CC1 C1CC1 C1CC1 CN;C=CC;CC(=O)O IMPPAT3_PHYID013371 CID_440188 5'-O-beta-D-Glucosylpyridoxine 5-o-beta-d-glucopyranosylpyridoxine|5'-o-beta-d-glucopyranosyl-pyridoxine|5'o-(beta-d-glucopyranosyl)-pyroxidine CID_440188 CHEBI:17382 SCHEMBL14142070 OC[C@H]1O[C@@H](OCc2cnc(c(c2CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCccnccc6CO)))O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1 MDLTWTOQCHCLSZ-RGCYKPLRSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(OCC2CCCNC2)OC1 c1cncc(COC2CCCCO2)c1 CO;CO[C@@H](C)OC;cnc;cO IMPPAT3_PHYID013372 CID_5325915 D-Erythronolactone 2-c-hydroxy-methyl-d-erythrono-1,4-lactone CID_5325915 CHEMBL113716 CHEBI:87625 ZINC000004521480 SCHEMBL818248 MolPort-003-847-092 O[C@@H]1[C@H](O)COC1=O O[C@@H][C@H]O)COC5=O InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 SGMJBNSHAZVGMC-PWNYCUMCSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 CO;COC(=O)C IMPPAT3_PHYID013373 CID_5460219 L-Rhamnono-1,4-lactone 1-rhamnono-1,4-lactone CID_5460219 CHEBI:17937 ZINC000004095990 SCHEMBL290915 C[C@@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O C[C@@H][C@@H]OC=O)[C@@H][C@@H]5O))O)))))O InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 VASLEPDZAKCNJX-KLVWXMOXSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C;CO IMPPAT3_PHYID013374 CID_13885 Naphthalene, decahydro-2,3-dimethyl- 2,3-naphthalene decahydrodimethyl|naphthalene, decahydro-2,3-dimethyl- CID_13885 CHEBI:167409 CC1CC2CCCCC2CC1C CCCCCCCCC6CC%10C InChI=1S/C12H22/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h9-12H,3-8H2,1-2H3 UBGLIVPMNDOOTE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013375 CID_565746 Naphthalene, decahydro-1,5-dimethyl- 1,5-naphthalene decahydrodimethyl CID_565746 SCHEMBL18886008 CC1CCCC2C1CCCC2C CCCCCCC6CCCC6C InChI=1S/C12H22/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h9-12H,3-8H2,1-2H3 FLBCYSDGVKDEEA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013376 CID_85785 2,6,10-Trimethyltetradecane 2,6,10-trimethyltetradecane|2,6,10-trimethyl tetradecane|2,6,10-Trimethyltetradecane CID_85785 UKT7FUH5HQ SCHEMBL2989462 CCCCC(CCCC(CCCC(C)C)C)C CCCCCCCCCCCCCC)C)))))C)))))C InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3 IMTCMWSWXFQQDL-UHFFFAOYSA-N IMPPAT3_PHYID013377 CID_519592 Tetradecanoic acid, trimethylsilyl ester tetradecanoic acid, trimethyl silyl ester(isomeric form)|tetradecanoicacid,trimethylsilylester(isomericform) CID_519592 SCHEMBL6554418 CCCCCCCCCCCCCC(=O)O[Si](C)(C)C CCCCCCCCCCCCCC=O)O[Si]C)C)C InChI=1S/C17H36O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-20(2,3)4/h5-16H2,1-4H3 ZRVCKPDUOGAPSZ-UHFFFAOYSA-N CC(=O)O[Si](C)(C)C IMPPAT3_PHYID013378 CID_35413 1-Ethyl-2-methylcyclohexane cyclohexane-1-ethyl-2methyl|1-Ethyl-2-methylcyclohexane CID_35413 SCHEMBL134189 CCC1CCCCC1C CCCCCCCC6C InChI=1S/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3 XARGIVYWQPXRTC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013379 CID_138117 3,3-Dimethyloctane octane-3,3-dimethyl|3,3-Dimethyloctane CID_138117 CHEBI:143850 ZINC000002564103 SCHEMBL598125 MolPort-028-747-797 CCCCCC(CC)(C)C CCCCCCCC))C)C InChI=1S/C10H22/c1-5-7-8-9-10(3,4)6-2/h5-9H2,1-4H3 DBULLUBYDONGLT-UHFFFAOYSA-N IMPPAT3_PHYID013380 CID_68843 2,6-Dimethylpiperidine piperidine-2,6-dimethyl CID_68843 CHEMBL2104431 329I5805BP SCHEMBL25816 MolPort-001-783-590 CC1CCCC(N1)C CCCCCCN6)C InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3 SDGKUVSVPIIUCF-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC IMPPAT3_PHYID013381 CID_94276 1,2,3,5-Tetramethylcyclohexane 1,2,3,5-tetramethyl cyclohexane CID_94276 SCHEMBL598370 CC1CC(C)C(C(C1)C)C CCCCC)CCC6)C))C InChI=1S/C10H20/c1-7-5-8(2)10(4)9(3)6-7/h7-10H,5-6H2,1-4H3 HLPYGMSCWOQRJN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013382 CID_107252 1-Methyl-2-propylcyclohexane cyclohexane-1-methyl-2-propyl|cyclohexane-1-methyl-2propyl CID_107252 SCHEMBL134865 CCCC1CCCCC1C CCCCCCCCC6C InChI=1S/C10H20/c1-3-6-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3 BVYJEKBXVYKYRA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013383 CID_20284 Pentylcyclohexane cyclohexane panthyl CID_20284 ZINC000002162325 SCHEMBL133404 MolPort-003-910-684 CCCCCC1CCCCC1 CCCCCCCCCCC6 InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3 HLTMUYBTNSVOFY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013384 CID_572856 1,2,3,6-Tetramethylbicyclo[2.2.2]octane bicycle(2,2,2)octane-1,2,3,6-tetramethyl|bicycle(2,2,2)octane,1,2,3,6-tetramethyl CID_572856 CC1C2CCC(C1C)(C(C2)C)C CCCCCCC6C))CC6)C))C InChI=1S/C12H22/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h8-11H,5-7H2,1-4H3 RYYCONITTSRFND-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CC2 C1CC2CCC1CC2 IMPPAT3_PHYID013385 CID_519434 Naphthalene, decahydro-1,6-dimethyl- 1,6-naphthalene decahydrodimethyl CID_519434 SCHEMBL9441920 CC1CCC2C(C1)CCCC2C CCCCCCC6)CCCC6C InChI=1S/C12H22/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h9-12H,3-8H2,1-2H3 SXLVBBLVYUOSKX-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013386 CID_15379 2,6-Dimethyldecalin 2,6-naphthalene decahydrodimethyl CID_15379 SCHEMBL7553320 CC1CCC2C(C1)CCC(C2)C CCCCCCC6)CCCC6)C InChI=1S/C12H22/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h9-12H,3-8H2,1-2H3 XNOHNIPVHGINQP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013387 CID_565551 Decahydro-1,2-dimethylnaphthalene 1,2-naphthalene decahydrodimethyl CID_565551 SCHEMBL19711900 CC1CCC2C(C1C)CCCC2 CCCCCCC6C))CCCC6 InChI=1S/C12H22/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h9-12H,3-8H2,1-2H3 FHEIPFHZECVFRS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013388 CID_6432485 trans-1,1,3,5-Tetramethylcyclohexane cyclohexane-1,1,3,5-tetramethyl CID_6432485 ZINC000072099278 SCHEMBL3783239 C[C@@H]1C[C@@H](C)CC(C1)(C)C C[C@@H]C[C@@H]C)CCC6)C)C InChI=1S/C10H20/c1-8-5-9(2)7-10(3,4)6-8/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1 WOJSMJIXPQLESQ-RKDXNWHRSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013389 CID_19503 1-Ethyl-4-methylcyclohexane cyclohexane-1-ethyl-4-methyl (cis or trans) CID_19503 ZINC000002038467 SCHEMBL304876 CCC1CCC(CC1)C CCCCCCCC6))C InChI=1S/C9H18/c1-3-9-6-4-8(2)5-7-9/h8-9H,3-7H2,1-2H3 CYISMTMRBPPERU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013390 CID_549623 1,1,2,3-Tetramethylcyclohexane 1,1,2,3-tetramethyl cyclohexane CID_549623 SCHEMBL1155490 CC1CCCC(C1C)(C)C CCCCCCC6C))C)C InChI=1S/C10H20/c1-8-6-5-7-10(3,4)9(8)2/h8-9H,5-7H2,1-4H3 BUOAKQCLRBVIOX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID013391 CID_10313699 (+)-phytocassane A 2beta-2-hydroxy-12,15-cassadiene-3,11-dione CID_10313699 ZINC000038482392 C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)C[C@H](O)C(=O)C1(C)C C=CC=CC=O)[C@H][C@H][C@H]6C))CC[C@@H][C@]6C)C[C@H]O)C=O)C6C)C InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1 XVEOIKIXOSKAFL-GARNVBSBSA-N CC1CCC2C(CCC3CCCC(C)C32)C1 OC1CCC2C(CCC3CCCC(O)C32)C1 O=C1CCC2C(CCC3CC=CC(=O)C32)C1 C=CC(=CC(=O)C)C;CO;CC(=O)C IMPPAT3_PHYID013392 CID_10932 3-Aminobutanoic acid 3-aminobutanoic acid CID_10932 CHEMBL1995111 CHEBI:37081 4282SA5CTS SCHEMBL44574 MolPort-001-783-150 CC(CC(=O)O)N CCCC=O)O)))N InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) OQEBBZSWEGYTPG-UHFFFAOYSA-N CC(=O)O;CN IMPPAT3_PHYID013393 CID_10331015 Methyl 2,6-dihydroxy-4-quinolinecarboxylate 4-carbomethoxy-6-hydroxy-2-quinolone CID_10331015 CHEMBL484460 COC(=O)c1cc(=O)[nH]c2c1cc(O)cc2 COC=O)ccc=O)[nH]cc6ccO)cc6 InChI=1S/C11H9NO4/c1-16-11(15)8-5-10(14)12-9-3-2-6(13)4-7(8)9/h2-5,13H,1H3,(H,12,14) VMFVSNYOKIVXJO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cC(=O)OC;c=O;c[nH]c;cO IMPPAT3_PHYID013394 CID_5321349 [(10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate beta-sitosteryl ferulate CID_5321349 CCC(C(C)C)CCC([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)/C=C\c1ccc(c(c1)OC)O)C CCCCC)C))CCC[C@H]CCC[C@]5C)CCCC6CC=C[C@]6C)CCCC6)OC=O)/C=C\cccccc6)OC)))O)))))))))))))))))))))))))C InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11-/t26?,28?,30?,31?,32-,33?,34?,38+,39-/m1/s1 ROUSJNZGMHNWOS-CUVOBGGVSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1 c/C=C\C(=O)OC;cOC;cO;CC=C(C)C IMPPAT3_PHYID013395 CID_5316239 [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate cycloartenyl ferulate CID_5316239 COc1cc(/C=C/C(=O)O[C@H]2CCC3C(C2(C)C)CCC2[C@@]3(CC)CC[C@]3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O COccc/C=C/C=O)O[C@H]CCCCC6C)C))CCC[C@@]6CC))CC[C@]C6C)CCC5CCCC=CC)C)))))C))))))C)))))))))))))))))ccc6O InChI=1S/C41H62O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h12,14-15,18,21,26,28,30-32,35-36,42H,10-11,13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1 QVZGAIWUSYVGBJ-HJSCNZPOSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 cOC;CC=C(C)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013396 CID_6450219 Gamma-oryzanol gamma-oryzanol CID_6450219 COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C(C2(C)C)CCC2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3C(CCC=C(C)C)C)C)ccc1O COccc/C=C/C=O)O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5CCCC=CC)C)))))C))))))C)))))))))))))))))ccc6O InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40+/m1/s1 FODTZLFLDFKIQH-AEUNZGHWSA-N CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 cOC;CC=C(C)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013397 CID_188452 (2|A,6|A,9|A)-2-hydroxy-6,18-epoxypimara-7,15-dien-18-one momilactone c CID_188452 ZINC000006067331 C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)C[C@H](O)C[C@@]4(C(=O)O3)C)C1 C=C[C@]C)CC[C@@H]C=C[C@@H][C@@H][C@]6C)C[C@H]O)C[C@@]6C=O)O9))C)))))))))C6 InChI=1S/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 VSXVHWPQGHHXGS-GYNABYOXSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1OC2CC3CCCCC3C3CCCC1C23 O=C1OC2C=C3CCCCC3C3CCCC1C23 C=CC;CC(=CC)C;CO;COC(=O)C IMPPAT3_PHYID013398 CID_24868322 Oryzanol oryzanol CID_24868322 COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@]2([C@@]4(C3)CC[C@]3(C2CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)C)ccc1O COccc/C=C/C=O)O[C@H]CC[C@@][C@H]C6C)C))CC[C@@][C@@]6C7)CC[C@]C6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))C)))))))))))))ccc6O InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1 ZIWPYEIAPMTNTE-WTHHACQLSA-N CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1 cOC;C=C(C)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013399 CID_15056831 Stigmasteryl ferulate stigmasteryl ferulate CID_15056831 CHEMBL3797863 ZINC000255247083 2560PXB85N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))C InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9+,18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1 NMWHNQAIHFWROQ-ZJNYQSGUSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1 c/C=C/C(=O)OC;C/C=C/C;cOC;cO;CC=C(C)C IMPPAT3_PHYID013400 CID_13786591 Campestanyl ferulate campestanyl ferulate CID_13786591 CHEMBL3799176 ZINC000120412313 GID12I848G COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C)ccc1O COccc/C=C/C=O)O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C)))))))))ccc6O InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,28+,29+,30+,31-,32+,33+,37+,38-/m1/s1 NLHPCZDTMWKEFC-GTKUFFLCSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 cOC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013401 CID_17787981 Gliadins gliadin|prolamines (gliadins) CID_17787981 NC(=O)CCC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N NC=O)CCCC=O)NCCCC5C=O)NCC=O)O))CCC=O)N)))))))))))))NC=O)CCCCN5C=O)CCcccccc6))O))))))N InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45) HZWWPUTXBJEENE-UHFFFAOYSA-N CC(CCC(C)C1CCCC1C(C)CCC1CCCCC1)C1CCCC1 OC(NCC(O)N1CCCC1)C1CCCN1C(O)CCC1CCCCC1 O=C(NCC(=O)N1CCCC1)C1CCCN1C(=O)CCc1ccccc1 CC(N)=O;CC(=O)N(C)C;CNC(C)=O;CC(=O)O;cO;CN IMPPAT3_PHYID013402 CID_10357 6-O-alpha-D-glucopyranosyl-beta-D-glucopyranose isomaltose CID_10357 ZINC000004228250 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 DLRVVLDZNNYCBX-BTLHAWITSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@H](C)OC;CO[C@@H](O)C IMPPAT3_PHYID013403 CID_17751024 L-Glc(?1-4)Glc(a1-4)Glc maltotriose CID_17751024 OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O OC[C@H]O[C@H]O[C@@H][C@@H]CO))OC[C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6OCO[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))O))O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11+,12-,13+,14+,15+,16?,17?,18+/m0/s1 FYGDTMLNYKFZSV-WSMPKMPVSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1 CO;CO[C@H](C)OC;COC(O)C;COC(C)OC IMPPAT3_PHYID013404 CID_176495 Oryzalexin C oryzalexin c CID_176495 ZINC000005765685 4O4336AGVT C=C[C@]1(C)CC[C@@H]2C(=C1)C(=O)C[C@H]1[C@@]2(C)CCC(=O)C1(C)C C=C[C@]C)CC[C@@H]C=C6)C=O)C[C@H][C@@]6C)CCC=O)C6C)C InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 IOCKHKBAJGJHFL-FCNFAXOHSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2C(C1)CC(=O)C1=CCCCC12 C=CC;CC(=O)C(=CC)C;CC(=O)C IMPPAT3_PHYID013405 CID_90658877 (1R,2S,4R,7R,10S,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-en-4-ol oryzalexin s CID_90658877 OCC1(C)C[C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@]32CC[C@H](C3)C(=C1)C)C OCCC)C[C@H]O)C[C@][C@H]6CC[C@@H][C@]6CC[C@H]C5)C=C7)C))))))))))C InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1 OXKYBEZXRLIPKC-LMMYPSSLSA-N C1CCC2C(C1)CCC1CCC3CCC12C3 C1CCC2C(C1)CCC1CCC3CCC12C3 C1=CC2CCC3CCCCC3C23CCC1C3 CO;CC(=CC)C IMPPAT3_PHYID013406 CID_14035445 [1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate punicacortein a CID_14035445 OCC(C(C1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)OC1C(O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O OCCCCOC=O)cccO)ccc6-ccC=O)OC%14CO)c6cO)cc%10O))O)))))))))))O))O))))))))O))OC=O)cccO)ccc6)O))O InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2 TXPZOUVETLGUPE-UHFFFAOYSA-N CC(CCCC1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)C1CCCCC1 OC(OCCC1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1 O=C(OCCC1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1 CO;cC(=O)OC;cO IMPPAT3_PHYID013407 CID_44259146 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one quercetin 3-gentiobioside|quercetin-3-gentiobioside CID_44259146 OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)C(C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18-,20+,21?,22?,23?,26-,27+/m1/s1 FDRQPMVGJOQVTL-XRWHQDDYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID013408 CID_101712 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol phillyrin|Phillyrin CID_101712 CHEBI:80888 ZINC000056874329 VE9P4964MG SCHEMBL710957 MolPort-039-052-314 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@H]5cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1 KFFCKOBAHMGTMW-LGQRSHAYSA-N C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1 C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1 c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1 CO;cO[C@@H](C)OC;cOC;COC IMPPAT3_PHYID013409 CID_102117098 methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 10-acetoxyligustroside CID_102117098 ZINC000238747703 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\COC(=O)C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=C\COC=O)C))))))CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+/t18-,20+,22+,23-,24+,26-,27-/m0/s1 DKRXODJAISNRGA-MHYZOFOLSA-N CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 CO;C/C=C1\CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC;COC(C)=O;cO IMPPAT3_PHYID013410 CID_36502 Hex-3-enyl formate hex-3-enyl formate CID_36502 CCC=CCCOC=O CCC=CCCOC=O InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3 XJHQVZQZUGLZLS-UHFFFAOYSA-N CC=CC;COC=O IMPPAT3_PHYID013411 CID_88068 Methyl 3-hydroxybenzoate methyl 3-hydroxybenzoate|Methyl 3-hydroxybenzoate CID_88068 CHEMBL2272613 CHEBI:165218 ZINC000000388757 569M9G3STJ SCHEMBL67203 MolPort-000-871-994 COC(=O)c1cccc(c1)O COC=O)cccccc6)O InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 YKUCHDXIBAQWSF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID013412 CID_78724 2-(3-Methoxyphenyl)ethanol 3-methoxyphenylethyl alcohol CID_78724 ZINC000000391186 SCHEMBL43521 MolPort-001-791-426 OCCc1cccc(c1)OC OCCcccccc6)OC InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3 UPPGEJSCUZMCMW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID013413 CID_17586 2-Ethoxybutane butane,2-ethoxy- CID_17586 9NHX6V19XI SCHEMBL157863 MolPort-001-783-175 CCOC(CC)C CCOCCC))C InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3 VSCUCHUDCLERMY-UHFFFAOYSA-N COC IMPPAT3_PHYID013414 CID_595990 3-Pyridinecarboxylic acid, 5-ethenyl-, methyl ester 3-pyridinecarboxylic acid,5-ethenyl-,methyl ester CID_595990 ZINC000014829609 SCHEMBL20094434 COC(=O)c1cc(C=C)cnc1 COC=O)cccC=C))cnc6 InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3 UAVVZJIMFHIEJV-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(=O)OC;cC=C;cnc IMPPAT3_PHYID013415 CID_15294 Methyl 4-formylbenzoate benzoic acid,4-formyl-,methyl ester CID_15294 CHEMBL1607943 ZINC000000016592 NH766742VV SCHEMBL79533 MolPort-000-677-625 COC(=O)c1ccc(cc1)C=O COC=O)cccccc6))C=O InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3 FEIOASZZURHTHB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cC=O IMPPAT3_PHYID013416 CID_33960 6-Pentyl-2H-pyran-2-one 2h-pyran-2-one,6-pentyl-|6-pentyl-α-pyrone CID_33960 CHEMBL503899 CHEBI:66729 ZINC000001663619 8JTW8HL4PJ SCHEMBL968257 MolPort-001-766-489 CCCCCc1cccc(=O)o1 CCCCCccccc=O)o6 InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3 MAUFTTLGOUBZNA-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=c1cccco1 c=O;coc IMPPAT3_PHYID013417 CID_13585 Octadecyl vinyl ether octadecane,1-(ethenyloxy)- CID_13585 ZINC000086050978 15102HDV20 SCHEMBL36065 MolPort-003-932-812 CCCCCCCCCCCCCCCCCCOC=C CCCCCCCCCCCCCCCCCCOC=C InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h4H,2-3,5-20H2,1H3 QJJDJWUCRAPCOL-UHFFFAOYSA-N C=COC IMPPAT3_PHYID013418 CID_39180 Butyl isodecyl phthalate 1,2-benzenedicarboxylic acid,butyl 8-methylnonyl ester CID_39180 ZINC000004683299 SCHEMBL216464 CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C CCCCOC=O)cccccc6C=O)OCCCCCCCCC)C InChI=1S/C22H34O4/c1-4-5-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-12-8-6-7-9-13-18(2)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3 IOVNHINTOHPELQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID013419 CID_11233 3,3-Dimethylhexane 3, 3-dimethyl hexane|3,3-dimethylhexane CID_11233 CHEBI:132182 ZINC000001699558 SCHEMBL56625 CCCC(CC)(C)C CCCCCC))C)C InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3 KUMXLFIBWFCMOJ-UHFFFAOYSA-N IMPPAT3_PHYID013420 CID_13561 6-Undecanone 6-undecanone CID_13561 CHEBI:165748 ZINC000002040174 8JMD3E1SOO SCHEMBL45463 MolPort-001-783-788 CCCCCC(=O)CCCCC CCCCCC=O)CCCCC InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3 ZPQAKYPOZRXKFA-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013421 CID_221194 5-Benzyloxy-1-pentanol 5-phenylmethoxy-1-pentanol CID_221194 ZINC000001686936 SCHEMBL97795 MolPort-001-791-474 OCCCCCOCc1ccccc1 OCCCCCOCcccccc6 InChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2 RZVDPWSEPVHOPU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;COC IMPPAT3_PHYID013422 CID_316580 2,7-Dimethylocta-3,5-diene 2,7-dimethyl-octa-3,5-diene CID_316580 CC(C=CC=CC(C)C)C CCC=CC=CCC)C))))))C InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h5-10H,1-4H3 FPZPWGSFHQXVRT-UHFFFAOYSA-N CC=CC=CC IMPPAT3_PHYID013423 CID_143345 4-Methyl-2-heptanol 4-methylheptan-2-ol CID_143345 CHEBI:165509 SCHEMBL1658535 CCCC(CC(O)C)C CCCCCCO)C)))C InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3 GUHWHNUGIGOSCN-UHFFFAOYSA-N CO IMPPAT3_PHYID013424 CID_12173 Terephthalaldehyde 1,4-benzene dicarboxaldehyde CID_12173 ZINC000001729595 M2Y6E4N2TS SCHEMBL31171 MolPort-000-872-253 O=Cc1ccc(cc1)C=O O=Ccccccc6))C=O InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H KUCOHFSKRZZVRO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID013425 CID_6985 2',4'-Dimethylacetophenone 2,4-dimethylphenylethanone CID_6985 CHEMBL541939 ZINC000001706892 8K29ME27YA SCHEMBL96218 MolPort-001-020-712 Cc1ccc(c(c1)C)C(=O)C Ccccccc6)C))C=O)C InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 HSDSKVWQTONQBJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID013426 CID_585001 8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene 8,8-dimethyl-4-methylene-1 oxoaspiro(2,5)-oct-5-ene CID_585001 C=C1C=CCC(C21CO2)(C)C C=CC=CCCC6CO3)))C)C InChI=1S/C10H14O/c1-8-5-4-6-9(2,3)10(8)7-11-10/h4-5H,1,6-7H2,2-3H3 AVBXGDSLHWBGTL-UHFFFAOYSA-N CC1CCCCC12CC2 CC1CCCCC12CO2 C=C1C=CCCC12CO2 C=C1C=CCCC12CO2 IMPPAT3_PHYID013427 CID_11920 2-(Hydroxymethyl)benzoic acid 2-hydroxymethyl benzoic acid CID_11920 ZINC000000900396 KJ3Z1IJ8O3 SCHEMBL374696 MolPort-000-004-135 OCc1ccccc1C(=O)O OCcccccc6C=O)O InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11) MGMNPSAERQZUIM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC(=O)O IMPPAT3_PHYID013428 CID_143850019 1-Ethoxyethylbenzene;methanamine 1-ethoxyethylbenzene CID_143850019 CCOC(c1ccccc1)C.CN CCOCcccccc6))))))C.CN InChI=1S/C10H14O.CH5N/c1-3-11-9(2)10-7-5-4-6-8-10;1-2/h4-9H,3H2,1-2H3;2H2,1H3 OELGICFARVXFSJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;CN IMPPAT3_PHYID013429 CID_80356 1,6-Diacetoxyhexane 1,6-diacetoxyhexanet CID_80356 ZINC000001694794 SCHEMBL273326 CC(=O)OCCCCCCOC(=O)C CC=O)OCCCCCCOC=O)C InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3 ZMFWEWMHABZQNB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013430 CID_121051 N-Acetyltyramine n-acetyltyramine CID_121051 CHEMBL152117 CHEBI:125610 ZINC000005160274 BZB50E9QVY SCHEMBL734658 MolPort-001-739-408 CC(=O)NCCc1ccc(cc1)O CC=O)NCCcccccc6))O InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) ATDWJOOPFDQZNK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CNC(C)=O;cO IMPPAT3_PHYID013431 CID_520295 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl- 4-oxo-7,8-dihydro-β-ionol CID_520295 SCHEMBL11375248 CC(CCC1=C(C)C(=O)CCC1(C)C)O CCCCC=CC)C=O)CCC6C)C)))))))))O InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3 KNHUHSLRIKTCIY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C(C)=C(C)C;CO IMPPAT3_PHYID013432 CID_32240 3,5,5-Trimethyl-2-cyclopenten-1-one 3,5,5-trimethyl-2-cyclopenten-1-one, CID_32240 SCHEMBL1867990 CC1=CC(=O)C(C1)(C)C CC=CC=O)CC5)C)C InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3 AVXVDNJFGZNVAB-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=CC(=O)CC1 IMPPAT3_PHYID013433 CID_69016 3,7-Dimethyl-1,7-octadien-3-ol 3,7-dimethyl-octa-1,7-dien-6-one|alpha-linalool CID_69016 SCHEMBL11133217 C=CC(CCCC(=C)C)(O)C C=CCCCCC=C)C)))))O)C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,11H,1-2,6-8H2,3-4H3 GYJHTGZQPKPEOT-UHFFFAOYSA-N C=CC;C=C(C)C;CO IMPPAT3_PHYID013434 CID_101629458 Osmanthuside A osmanthuside a CID_101629458 OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2/b10-5+/t18-,20-,21-,22-,23-/m1/s1 TXIKDCCKEBXQGU-WYSYKVOOSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID013435 CID_10438425 osmanthuside B osmanthuside b|Osmanthuside B CID_10438425 CHEMBL448999 CHEBI:168050 ZINC000049833347 OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 PRTREKIVGSNQRM-DQHNYDBYSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID013436 CID_10088963 Taxiresinol taxiresinol|Taxiresinol CID_10088963 CHEMBL1668114 CHEBI:70197 ZINC000034189841 OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)O)O)Cc1ccc(c(c1)OC)O OC[C@H][C@H]CO[C@@H]5cccccc6)O))O))))))))Ccccccc6)OC)))O InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1 SNZZAHRDXCGWEM-CKFHNAJUSA-N C1CCC(CC2CCC(C3CCCCC3)C2)CC1 C1CCC(CC2COC(C3CCCCC3)C2)CC1 c1ccc(CC2COC(c3ccccc3)C2)cc1 CO;COC;cO;cOC IMPPAT3_PHYID013437 CHEMSPIDER_16737765 Cyclootochilone Cyclootochilone O=C1CC[C@]23C(C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(C(=C)C)(C)C)C)C O=CCC[C@@]CC6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCCC=C)C))C)C))))C))))))C InChI=1S/C30H48O/c1-20(2)26(4,5)13-10-21(3)24-12-14-28(7)25-9-8-22-18-23(31)11-15-29(22)19-30(25,29)17-16-27(24,28)6/h21-22,24-25H,1,8-19H2,2-7H3/t21-,22?,24-,25+,27-,28+,29-,30+/m1/s1 AAEDYGXQNJNTAM-XBJXWGPKSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID013438 CID_6440816 (8E,10E)-7,12-dioxooctadeca-8,10-dienoic acid ostopanic acid CID_6440816 CHEMBL478594 CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)O CCCCCCC=O)/C=C/C=C/C=O)CCCCCC=O)O InChI=1S/C18H28O4/c1-2-3-4-6-11-16(19)13-9-10-14-17(20)12-7-5-8-15-18(21)22/h9-10,13-14H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+ WTLVYAWQAPUBFY-UTLPMFLDSA-N CC(=O)/C=C/C=C/C(C)=O;CC(=O)O IMPPAT3_PHYID013439 CID_440015 cis-4-Hydroxy-L-proline l-allohydroxyproline|cis-4-hydroxy-l-proline CID_440015 CHEMBL1233477 CHEBI:63727 ZINC000000901736 43V78B6A3B SCHEMBL19307 MolPort-003-936-869 O[C@@H]1CN[C@@H](C1)C(=O)O O[C@@H]CN[C@@H]C5)C=O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 PMMYEEVYMWASQN-IMJSIDKUSA-N C1CCCC1 C1CCNC1 C1CCNC1 CO;CNC;CC(=O)O IMPPAT3_PHYID013440 CID_15625635 Randilongin Randilongin CID_15625635 ZINC000085661615 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+ ZREKAWAROKJCRC-NFSLGCCLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID013441 CID_188404 Esculentin Steroid esculentin|Esculentin CID_188404 COC1CC(OC2CCC3(C(=CCC4(C3C(O)C(O)C3(C4(O)CC(C3)(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C COCCCOCCCCC=CCCC6CO)CO)CC6O)CCC5)O)C=O)C)))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O))))))))))))C InChI=1S/C42H68O17/c1-19-29(44)34(53-9)30(45)37(56-19)59-33-21(3)55-28(16-26(33)52-8)58-32-20(2)54-27(15-25(32)51-7)57-24-11-12-38(5)23(14-24)10-13-41(49)35(38)31(46)36(47)39(6)17-40(48,22(4)43)18-42(39,41)50/h10,19-21,24-37,44-50H,11-18H2,1-9H3 DPMVYTYRMGJDQQ-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 COC;COC(C)OC;CC=C(C)C;CO;CC(C)=O IMPPAT3_PHYID013442 CID_101594608 Oxylin 3-epi-uzarigenin-3-O-β-D-cymaropyranosyl-(1→4)-O-β-D-thevetopyranosyl-(1→4)-O-β-D-cynaropyranosyl-(1→4)-O-β-D-digitoxopyranoside (oxyline)|oxyline|3-epi-uzarigenin-3-o-β-d-cymaropyranosyl-(1→4)-o-β-d-thevetopyranosyl-(1→4)-o-β-d-cynaropyranosyl-(1→4)-o-β-d-digitoxopyranoside (oxyline)|Oxyline CID_101594608 ZINC000255236253 CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C CO[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))OC)))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O))))))))))))C InChI=1S/C50H80O17/c1-24-41(53)35(56-7)21-39(60-24)66-45-27(4)63-47(42(54)46(45)58-9)67-44-26(3)62-40(22-36(44)57-8)65-43-25(2)61-38(20-34(43)51)64-30-12-15-48(5)29(19-30)10-11-33-32(48)13-16-49(6)31(14-17-50(33,49)55)28-18-37(52)59-23-28/h18,24-27,29-36,38-47,51,53-55H,10-17,19-23H2,1-9H3/t24-,25-,26-,27-,29+,30-,31-,32+,33-,34+,35+,36+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+/m1/s1 MQKNLRFUHOJEGN-HZPKJJFLSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID013443 CID_101277 Pachyrrhizin pachyrhizin|Pachyrhizin CID_101277 CHEMBL479689 CHEBI:108580 3F597EPM0S SCHEMBL12062103 COc1cc2OCOc2cc1c1cc2cc3ccoc3cc2oc1=O COcccOCOc5cc9cccccccoc5cc9oc%13=O InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 PENSQRMNZZWMGV-UHFFFAOYSA-N CC1CC2CC3CCCC3CC2CC1C1CCC2CCCC2C1 OC1OC2CC3OCCC3CC2CC1C1CCC2OCOC2C1 O=c1oc2cc3occc3cc2cc1-c1ccc2c(c1)OCO2 cOC;c1cOCO1;coc;c=O IMPPAT3_PHYID013444 CID_543406 Methyl 8-(2-octylcyclopropyl)octanoate methyl dihydrosterculate|Methyl dihydrosterculate CID_543406 SCHEMBL2505317 MolPort-047-145-309 CCCCCCCCC1CC1CCCCCCCC(=O)OC CCCCCCCCCCC3CCCCCCCC=O)OC InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3 WKDUVICSOMXTKJ-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 COC(C)=O IMPPAT3_PHYID013445 CID_7044 Decahydronaphthalene decalin|trans-decahydronaphthalene CID_7044 CHEMBL1491920 CHEBI:38853 ZINC000008585868 88451Q4XYF SCHEMBL22724 MolPort-001-793-907 C1CCC2C(C1)CCCC2 CCCCCC6)CCCC6 InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 NNBZCPXTIHJBJL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID013446 CID_442432 Paederoside paederoside|Paederoside CID_442432 CHEMBL517133 CHEBI:7888 ZINC000004098349 SCHEMBL422181 MolPort-001-741-059 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))COC=O)SC)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 OJISWUQNQQWEND-FCVLBCLDSA-N CC1CC2CCC3C(CC4CCCCC4)CCC1C23 OC1OC2CCC3C(OC4CCCCO4)OCC1C23 O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23 CO;CO[C@@H](O[C@H]1C[C@@H]2COC(=O)C2=CO1)C;CC(=CC)C;COC(=O)SC IMPPAT3_PHYID013447 CID_292101 Allylpyrocatechol allyl-catechol|allylpyrocatechol CID_292101 ZINC000000525547 SCHEMBL346369 MolPort-002-512-265 Oc1c(CC=C)cccc1O OccCC=C)))cccc6O InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2 PARWTEYYJSDGQM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;C=CC IMPPAT3_PHYID013448 CID_313474 S,S'-Dimethyl dithiocarbonate s,s-dimethyl dithiocarbonate CID_313474 ZINC000001757801 SCHEMBL41116 MolPort-016-580-607 CSC(=O)SC CSC=O)SC InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3 IUXMJLLWUTWQFX-UHFFFAOYSA-N CSC(=O)SC IMPPAT3_PHYID013449 CID_101667706 Paederinin paederinin CID_101667706 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)/C=C/c2ccc(cc2)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)/C=C/cccccc6))OC))))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O13/c1-35-14-5-2-12(3-6-14)4-7-18(29)36-10-13-8-16(28)20-15(24(33)34)11-37-25(19(13)20)39-26-23(32)22(31)21(30)17(9-27)38-26/h2-8,11,16-17,19-23,25-28,30-32H,9-10H2,1H3,(H,33,34)/b7-4+/t16-,17+,19+,20-,21+,22-,23+,25-,26-/m0/s1 LMMUJNDKGJOSRX-AWUSJRNPSA-N CC(CCC1CCCCC1)CCC1CCC2CCCC(CC3CCCCC3)C21 OC(CCC1CCCCC1)OCC1CCC2CCOC(OC3CCCCO3)C21 O=C(C=Cc1ccccc1)OCC1=CCC2C=COC(OC3CCCCO3)C12 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC(=CC)C;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID013450 CID_636566 methyl (1S,4aR,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate paederosidic acid methyl ester CID_636566 ZINC000138069539 OC[C@@H]1O[C@@H](O[C@@H]2OC=C([C@H]3[C@H]2C(=C[C@@H]3O)COC(=O)SC)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C[C@@H]5O)))COC=O)SC))))))))C=O)OC))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C19H26O12S/c1-27-16(25)8-6-28-17(31-18-15(24)14(23)13(22)10(4-20)30-18)11-7(3-9(21)12(8)11)5-29-19(26)32-2/h3,6,9-15,17-18,20-24H,4-5H2,1-2H3/t9-,10-,11+,12+,13+,14+,15+,17-,18-/m0/s1 JNDNZIPLLDTLQK-KSXVZMDZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=CC)C;COC(=O)SC IMPPAT3_PHYID013451 CID_5316800 1,5-Dihydroxy-3-methylanthraquinone 1,5-dihydroxy-3-methylanthraquinone|1,5-dihydroxy3-methylanthraquinone CID_5316800 SCHEMBL19461856 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1O CcccO)ccc6)C=O)ccC6=O))cccc6O InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)14(18)8-3-2-4-10(16)12(8)15(9)19/h2-6,16-17H,1H3 IYNJGYCVIYBFBS-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID013452 CID_102004404 [(2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate paeoniflorin CID_102004404 MolPort-039-052-268 OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)C3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C[C@@H][C@@]4COC=O)cccccc6)))))))))CO[C@@]7C)C[C@]7O6)O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1 YKRGDOXKVOZESV-XUKLQFQFSA-N CC(CCC12C3CC4CC(C3)C1(CC1CCCCC1)CC42)C1CCCCC1 OC(OCC12C3OC4CC(O3)C1(OC1CCCCO1)CC42)C1CCCCC1 O=C(OCC12C3OC4CC(O3)C1(OC1CCCCO1)CC42)c1ccccc1 CO;CO[C@@H](C)OC;cC(=O)OC;O[C@@]12CCOC(CC1)O2 IMPPAT3_PHYID013453 CID_159514 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride paeonin CID_159514 MolPort-006-110-885 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1 NLSMPWTZYGSAEU-CYUNEVMDSA-N C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC;[Cl-] IMPPAT3_PHYID013454 CID_12855889 Ginsenoside Rc ginsenoside rc|Ginsenoside Rc CID_12855889 CHEMBL451702 CHEBI:77154 0K83B0L786 MolPort-006-069-334 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 JDCPEKQWFDWQLI-LUQKBWBOSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC(CCC6CCCC(CCC7CCCC7)C6)C5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013455 CID_101967141 (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide frangulanine CID_101967141 CC[C@@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(O[C@@H]1C(C)C)cc2)N(C)C)C CC[C@@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=C\ccccO[C@@H]%14CC)C))))cc6))))))))))))))))NC)C)))C InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25+/m0/s1 ULQXKOIGVXLOOC-TYCDZCMWSA-N CC1CCCC2CCC(CCCC(C)CC1)CC2 OC1CCOC2CCC(CCNC(O)CN1)CC2 O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 CN(C)C;CNC(C)=O;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID013456 CID_75412551 20R-Ginsenoside Rg2 Ginsenoside Rg2,20(R).|(20)r ginsenoside rg2|20(r) ginsenoside rg2 CID_75412551 CHEMBL3357159 ZINC000255193203 MolPort-028-754-160 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+/m0/s1 AGBCLJAHARWNLA-RPNKVCLTSA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013457 CID_21599923 (20R)-Ginsenoside Rh1 Ginsenoside Rh1,20(R)-|(20)r ginsenoside rh1|20(r) ginsenoside rh1 CID_21599923 CHEMBL3594353 ZINC000085643762 MolPort-028-600-128 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1 RAQNTCRNSXYLAH-PQYWRUIPSA-N C1CCC(CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013458 CID_54580480 20(R)-Ginsenoside Rh2 (20)r ginsenoside rh2 CID_54580480 CHEMBL1783835 ZINC000072129824 MolPort-028-754-161 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]CCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1 CKUVNOCSBYYHIS-SUEBGMEDSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013459 CID_41838 2,5-Dimethyltridecane 2-5-dimethyl-tridecane|2,5-dimethyltridecane CID_41838 CCCCCCCCC(CCC(C)C)C CCCCCCCCCCCCC)C))))C InChI=1S/C15H32/c1-5-6-7-8-9-10-11-15(4)13-12-14(2)3/h14-15H,5-13H2,1-4H3 WHEITGBIIYGVLM-UHFFFAOYSA-N IMPPAT3_PHYID013460 CID_9847853 20(R)-Protopanaxatriol 20( r )-protopanaxatriol|20(r)protopanaxatriol|protopanaxatriol, 20(r)-|protopanaxatriol,20(r) CID_9847853 CHEMBL3634637 ZINC000085531672 SCHEMBL457911 MolPort-023-220-754 CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C CC=CCC[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))O)C)))))C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 SHCBCKBYTHZQGZ-DLHMIPLTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID013461 CID_9918693 Ginsenoside Rg3 ginsenoside rg3|Ginsenoside Rg3|20(s) ginsenoside rg3 CID_9918693 CHEMBL398412 CHEBI:67991 ZINC000096085900 227D367Y57 MolPort-020-005-694 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 RWXIFXNRCLMQCD-JBVRGBGGSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013462 CID_11213350 (20S)-Protopanaxadiol 20s-protopanaxadiol|20(s) protopanaxadiol CID_11213350 CHEMBL375563 CHEBI:75950 ZINC000008740122 MR8AEF5T1N SCHEMBL12935864 MolPort-029-945-682 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 PYXFVCFISTUSOO-HKUCOEKDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID013463 CID_11468733 Protopanaxatriol 20s-protopanaxatriol|20(s)protopanaxatriol CID_11468733 CHEMBL255683 CHEBI:75951 ZINC000043606386 ZMK19P3WMP SCHEMBL12935862 MolPort-020-005-760 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))O)C)))))C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 SHCBCKBYTHZQGZ-CJPZEJHVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC=C(C)C;CO IMPPAT3_PHYID013464 CID_130756 1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol chloropanaxydiol CID_130756 CHEBI:169502 CCCCCCCC1OC1CC#CC#CC(C(CCl)O)O CCCCCCCCOC3CC#CC#CCCCCl))O))O InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3 BPRJTLAULHNDLP-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;CC#CC#CC;CCl;CO IMPPAT3_PHYID013465 CID_440259 Dencichin dencichin CID_440259 CHEBI:16399 ZINC000001529886 O8VT5BZ48B SCHEMBL829989 MolPort-027-947-860 N[C@H](C(=O)O)CNC(=O)C(=O)O N[C@H]C=O)O))CNC=O)C=O)O InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 NEEQFPMRODQIKX-REOHCLBHSA-N CN;CC(=O)O;CNC(=O)C(=O)O IMPPAT3_PHYID013466 CID_130309 (3S,9R,10R)-heptadeca-4,6-diyne-3,9,10-triol dihydropanaxacol CID_130309 CHEBI:173997 ZINC000100776585 CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](CC)O)O)O CCCCCCC[C@H][C@@H]CC#CC#C[C@H]CC))O)))))))O))O InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1 ZEWGSHDZCDJZJF-GVDBMIGSSA-N CC#CC#CC;CO IMPPAT3_PHYID013467 CID_9809542 Ginsenoside F1 ginsenoside f1|Ginsenoside F1 CID_9809542 CHEMBL584011 CHEBI:77150 ZINC000049722871 MolPort-020-005-761 OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 XNGXWSFSJIQMNC-FIYORUNESA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013468 CID_9918692 ginsenoside F2 ginsenoside f2|Ginsenoside F2 CID_9918692 CHEMBL1095007 CHEBI:77145 ZINC000096095534 SCHEMBL17576511 MolPort-020-005-762 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 SWIROVJVGRGSPO-JBVRGBGGSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013469 CID_46887678 Ginsenoside F3 ginsenoside f3|Ginsenoside F3 CID_46887678 CHEMBL1095004 CHEBI:176315 ZINC000095548971 MolPort-027-720-867 CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1 HJRVLGWTJSLQIG-ABNMXWHVSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@H](C)OC;CC=C(C)C;CO IMPPAT3_PHYID013470 CID_102004835 Ginsenoside RG4 ginsenoside f4|Ginsenoside F4|ginsenoside rg4|Ginsenoside Rg4|Ginsenoside Rg4 CID_102004835 CHEBI:176310 ZINC000252463678 MolPort-039-339-040 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5/C=C\CC=CC)C)))))/C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1 QOMBXPYXWGTFNR-KRPFXEAISA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC;C/C=C(/C)C IMPPAT3_PHYID013471 CID_130009 Ginsenoside-La ginsenoside-la|Ginsenoside La CID_130009 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@H]2[C@@H]3C[C@H]3O[C@@H](C=C(C)C)C[C@]([C@@H]4C3[C@]2(C)CC4)(C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]CC6C)C))CC[C@@H][C@@H]6C[C@H]O[C@@H]C=CC)C)))C[C@][C@@H]C7[C@]%11C)CC5)))))C)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H68O13/c1-19(2)14-20-16-41(7,54-37-35(49)33(47)31(45)26(18-43)52-37)22-10-12-40(6)21-8-9-27-38(3,4)28(53-36-34(48)32(46)30(44)25(17-42)51-36)11-13-39(27,5)23(21)15-24(50-20)29(22)40/h14,20-37,42-49H,8-13,15-18H2,1-7H3/t20-,21+,22-,23-,24+,25+,26+,27?,28-,29?,30+,31+,32-,33-,34+,35+,36-,37-,39+,40+,41-/m0/s1 VOUCMBDNXOKLCQ-YATHHJDDSA-N C1CCC(CC2CCC3C(CCC4C3CC3CCCC(CC5CCCCC5)C5CCC4C35)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CC3OCCC(OC5CCCCO5)C5CCC4C35)C2)OC1 C1CCC(OC2CCC3C(CCC4C3CC3OCCC(OC5CCCCO5)C5CCC4C35)C2)OC1 CO;CO[C@@H](C)OC;COC;CC(C)=CC IMPPAT3_PHYID013472 CID_131752701 Ginsenoside M7cd ginsenoside m7cd CID_131752701 OCC1OC(OC(C2CCC3(C2C(O)CC2C3(C)CC(C3C2(C)CCC(C3(C)C)O)O)C)(CCC(C(=C)C)O)C)C(C(C1O)O)O OCCOCOCCCCCC5CO)CCC6C)CCCC6C)CCCC6C)C))O))))))O))))))))C)))))CCCC=C)C))O))))C)))CCC6O))O))O InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3 YWQANVSRCZLIRL-UHFFFAOYSA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;COC(OC)C;C=C(C)C IMPPAT3_PHYID013473 CID_100941542 Ginsenoside Ra1 ginsenoside ra1|Ginsenoside Ra1 CID_100941542 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56+,57+,58-/m0/s1 KVMXBSSOCCPAOR-WWJNHZDPSA-N C1CCC(CC2CCC(CCC3CCCC(CCC4CCC5C4CCC4C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3)CC2)CC1 C1CCC(OC2CCC(OCC3CCCC(OCC4CCC5C4CCC4C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC54)O3)OC2)OC1 C1CCC(OC2CCC(OCC3CCCC(OCC4CCC5C4CCC4C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC54)O3)OC2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID013474 CID_100941543 Ginsenoside Ra2 ginsenoside ra2|Ginsenoside Ra2 CID_100941543 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53-,55-,56+,57+,58-/m0/s1 UEBIBJSWHIZNCA-BGPUAMRSSA-N C1CCC(CC2CCCC2CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OC2CCOC2OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OC2CCOC2OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C IMPPAT3_PHYID013475 CID_9898279 Ginsenoside rb1 Ginsenoside Rbl|ginsenoside rb1|ginsenoside-rb1|Ginsenoside Rb1 CID_9898279 CHEMBL501515 CHEBI:67989 7413S0WMH6 MolPort-016-638-397 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 GZYPWOGIYAIIPV-JBDTYSNRSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013476 CID_6917976 Ginsenoside Rb2 ginsenoside rb2 CID_6917976 CHEMBL449303 CHEBI:77152 N219O0L31C MolPort-006-069-195 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 NODILNFGTFIURN-GZPRDHCNSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013477 CAS_68406-26-8 Ginsenoside rb3 Ginsenoside Rb3 CC/C(=C/CC[C@](C1CC[C@]2(C1[C@@H](O)CC1C2CCC2[C@]1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)C)/C CC/C=C/CC[C@]CCC[C@]C5[C@@H]O)CCC6CCC[C@]6C)CCCC6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))C)))))/C InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3/b23-10+/t24?,25?,26?,27-,28+,29+,30+,31+,32?,33?,34?,35-,36+,37+,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52+,53+/m0/s1 SNPYJWZTTUVUIS-SPVOOGFZSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C/C=C(/C)C;CO;CO[C@@H](C)OC IMPPAT3_PHYID013478 CID_102221467 Ginsenoside Rd1 ginsenoside rd1 CID_102221467 OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@H]O)[C@H][C@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24-,25+,26+,27+,28-,29+,30?,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 RLDVZILFNVRJTL-UPKKKVSDSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013479 CID_441922 Ginsenoside Rf ginsenoside rf|Ginsenoside Rf CID_441922 CHEMBL1773987 CHEBI:67986 ZINC000238809500 JOS8BON5YW MolPort-006-069-346 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 UZIOUZHBUYLDHW-XUBRWZAZSA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013480 CID_441923 Ginsenoside RG1 ginsenoside rg1|panaxoside a|Panaxoside A|Ginsenoside Rg1 CID_441923 CHEMBL501637 CHEBI:67987 ZINC000238809655 PJ788634QY SCHEMBL19875635 MolPort-006-069-273 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4)CC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013481 CID_21599924 Ginsenoside RG2 Ginsenoside RG2|ginsenoside rg2|Ginsenoside Rg2 CID_21599924 CHEMBL505747 CHEBI:77151 ZINC000238808751 5R89LAS235 MolPort-020-005-738 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 AGBCLJAHARWNLA-DQUQINEDSA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013482 CID_46887680 (20R)-Ginsenoside Rg3 Ginsenoside Rg3,20(R)- CID_46887680 CHEMBL1095008 CHEBI:67990 ZINC000096085899 U9LS0C9SWP MolPort-028-600-087 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]CCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1 RWXIFXNRCLMQCD-CZIWJLDFSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013483 CID_24728657 Ginsenoside-rgl Ginsenoside Rgl CID_24728657 OCC1OC(O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CCC2[C@@](OC2OC(CO)C(C(C2O)O)O)(CCC=C(C)C)C)O)C(C(C1O)O)O OCCOCO[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CCC5[C@@]OCOCCO))CCC6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))CCC6O))O))O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22-,23+,24?,25?,26-,27+,28+,29?,30?,31?,32?,33?,34?,35+,36?,37?,39-,40-,41-,42+/m1/s1 YURJSTAIMNSZAE-HNDVUBSUSA-N C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4)CC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 CO;COC(OC)C;CC=C(C)C IMPPAT3_PHYID013484 CID_12855920 Ginsenoside Rh1 Ginsenoside Rh1|ginsenoside rh1 CID_12855920 CHEMBL466844 CHEBI:142487 ZINC000049852137 XBR6F7G8FU MolPort-019-999-714 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 RAQNTCRNSXYLAH-RFCGZQMISA-N C1CCC(CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013485 CID_119307 Ginsenoside Rh2 ginsenoside rh2|Ginsenoside Rh2|Ginsenoside Rh2,20(R)-|20(s)-ginsenoside rh2 CID_119307 CHEMBL1783834 CHEBI:77147 ZINC000072129809 0JU44A5KWG MolPort-006-069-119 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CKUVNOCSBYYHIS-IRFFNABBSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013486 CID_91758817 20(S)-Ginsenoside Rh2 Ginsenoside Rh2,20(S)- CID_91758817 SCHEMBL16361499 OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5CCCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,33-,34+,35+,36?/m0/s1 CKUVNOCSBYYHIS-ZUHZXIPASA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@H](C)OC;CC=C(C)C IMPPAT3_PHYID013487 CID_20839223 Ginsenoside Rh3 ginsenoside rh3 CID_20839223 CHEBI:172004 ZINC000247840171 SCHEMBL20904246 MolPort-020-005-790 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C\CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5/C=C\CC=CC)C)))))/C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 PHLXREOMFNVWOH-YAGNRYSRSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID013488 CID_5317632 Ginsenoyne A ginsenoyne a|Ginsenoyne A CID_5317632 CHEBI:173844 C=CCCCCCC1OC1CC#CC#CC(C=C)O C=CCCCCCCOC3CC#CC#CCC=C))O InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2 FTXZFRIHQNXZNH-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC;CC1OC1C;CC#CC#CC;CO IMPPAT3_PHYID013489 CID_131753066 Ginsenoyne A linoleate ginsenoyne a linoleate|Ginsenoyne A linoleate CID_131753066 CHEBI:171689 CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C#CC#CCC1OC1CCCCCC=C)C=C CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC#CC#CCCOC3CCCCCC=C)))))))))))))))C=C InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+ BFPKTKVUPNVZLI-XUPYMNJSSA-N C1CC1 C1CO1 C1CO1 C=CC;C/C=C/C;COC(C)=O;CC#CC#CC;CC1OC1C IMPPAT3_PHYID013490 CID_5317634 Ginsenoyne C ginsenoyne c|Ginsenoyne C CID_5317634 CHEBI:168351 C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O C=CCCCCCCCCC#CC#CCC=C))O)))))))O))O InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2 WNVDKDQMWFSCPI-UHFFFAOYSA-N C=CC;CC#CC#CC;CO IMPPAT3_PHYID013491 CID_5320336 Ginsenoyne E ginsenoyne e|Ginsenoyne E CID_5320336 CHEBI:173842 SCHEMBL10493749 CCCCCCCC1OC1CC#CC#CC(=O)C=C CCCCCCCCOC3CC#CC#CC=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3 WIONCQLWGYLTME-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;C=CC(=O)C#CC#CC IMPPAT3_PHYID013492 CID_101618812 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate ginsenoyne f CID_101618812 CC(=O)OC(C#CC#CC[C@H]1O[C@H]1CCCCCC=C)C=C CC=O)OCC#CC#CC[C@H]O[C@H]3CCCCCC=C)))))))))))))))C=C InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3/t17?,18-,19+/m0/s1 WGUFHMCIXUZUAL-JLMCIHFGSA-N C1CC1 C1CO1 C1CO1 COC(C)=O;CC#CC#CC;C[C@@H]1O[C@@H]1C;C=CC IMPPAT3_PHYID013493 CID_101618813 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate ginsenoyne g CID_101618813 CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(OC(=O)C)CC CCCCCCC[C@@H]O[C@@H]3CC#CC#CCOC=O)C)))CC InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17?,18-,19+/m0/s1 UDOFLRJQZVKUBL-JLMCIHFGSA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;CC#CC#CC;COC(C)=O IMPPAT3_PHYID013494 CID_101625116 (4E)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol ginsenoyne i|Ginsenoyne I CID_101625116 CCCCCCC[C@@H]1O[C@@H]1CC#C/C=C/C(C=C)O CCCCCCC[C@@H]O[C@@H]3CC#C/C=C/CC=C))O InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15?,16-,17+/m0/s1 AOXSLJSDFVRCQA-RCWAPVLCSA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;CC#C/C=C/C;C=CC;CO IMPPAT3_PHYID013495 CHEMSPIDER_35014934 Ginsenoyne J Ginsenoyne J CCCCCCC/C=C/CC#C/C=C/C(C=C)O CCCCCCC/C=C/CC#C/C=C/CC=C))O InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10+,16-15+ AZYMFOSYSFSUMW-QLJIQFCGSA-N C/C=C/C;CC#C/C=C/C;C=CC;CO IMPPAT3_PHYID013496 CID_15736266 Ginsenoyne K ginsenoyne k|Ginsenoyne K CID_15736266 CHEBI:174647 CCCCCCCC(/C=C/C#CC#CC(C=C)O)OO CCCCCCCC/C=C/C#CC#CCC=C))O))))))))OO InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+ SYNBBWLEYQBFQT-NTCAYCPXSA-N CC#CC#C/C=C/C;C=CC;CO;COO IMPPAT3_PHYID013497 CID_158103 gomisin N gamma-schizandrin|wuweizisu b|Wuweizisu B|Gomisin N|gomisin n CID_158103 CHEMBL402435 CHEBI:4410 ZINC000001531911 DKO6O75Z5V SCHEMBL713266 MolPort-005-938-573 COc1cc2C[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1 COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1 RTZKSTLPRTWFEV-OLZOCXBDSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;c1cOCO1 IMPPAT3_PHYID013498 CID_129650345 n9-Formylharman Harman, N9-formyl|n9-formylharman CID_129650345 O=Cn1c2ccccc2c2c1C(=NCC2)C O=Cncccccc6cc9C=NCC6)))C InChI=1S/C13H12N2O/c1-9-13-11(6-7-14-9)10-4-2-3-5-12(10)15(13)8-16/h2-5,8H,6-7H2,1H3 UVDMQKFZJPSOJT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 C1=NCCc2c1[nH]c1ccccc21 cn(C=O)c;cC(C)=NC IMPPAT3_PHYID013499 CID_118987129 Malonylginsenoside Rb(1) malonylginsenoside rb1|Malonylginsenoside Rb1|ginsenoside rb1, malonyl|malonyl ginsenoside rb1 CID_118987129 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,54-,55+,56+,57-/m0/s1 NTYAVUNEPXGZQJ-LUSMHSHMSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@H](C)OC;COC(C)=O;CC(=O)O IMPPAT3_PHYID013500 CID_14162969 Malonyl ginsenoside Rb2 Malonylginsenoside Rb2|malonyl ginsenoside rb2 CID_14162969 CHEMBL4211786 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-75-48-44(70)37(63)27(59)21-74-48)25-11-16-55(7)36(25)26(58)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)38(64)28(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25-,26+,27-,28+,29+,30+,31-,32+,33-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,53-,54+,55+,56-/m0/s1 FWCWPAUCBWOOGG-HCSCSRTKSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)=O;CC(=O)O IMPPAT3_PHYID013501 CID_14162967 Malonyl ginsenoside Rd Malonylginsenoside Rd|malonyl ginsenoside rd|Malonyl ginsenoside Rd CID_14162967 CHEMBL4209166 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 OSXWNRAKZUNVDR-QHEGXUBCSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)=O;CC(=O)O IMPPAT3_PHYID013502 CHEMSPIDER_10142521 Malonylginsenoside rc Malonylginsenoside Rc OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@H]3O)O)CO)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6CCO)CC6C)CCC5[C@@]O[C@@H]O[C@H]CO[C@H]O[C@@H][C@H][C@H]5O))O))CO)))))))[C@H][C@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@H][C@H]6O))O))O InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25?,26?,27-,28-,29-,30-,31?,32?,33?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,53+,54-,55?,56+/m1/s1 UOFHLCPZXZURFL-PNSPKBHXSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC(CCC6CCCC(CCC7CCCC7)C6)C5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC(COC6CCCC(COC7CCCO7)O6)C5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@H](C)OC;CC=C(C)C;COC(C)=O;CC(=O)O IMPPAT3_PHYID013503 CID_595094 beta-Neoclovene neoclovenes,beta- CID_595094 CHEBI:89061 C=C1CCCC2(C31CCC2C(C3)(C)C)C C=CCCCCC6CCC5CC6)C)C))))))C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3 BUDWHMNUSAOQBI-UHFFFAOYSA-N CC1CCCC2C3CCC12CC3 CC1CCCC2C3CCC12CC3 C=C1CCCC2C3CCC12CC3 C=C(C)C IMPPAT3_PHYID013504 CID_9986191 Kaempferol 3-O-beta-D-glucosylgalactoside panasenoside|Panasenoside CID_9986191 CHEMBL500233 CHEBI:80528 ZINC000049888756 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 LKZDFKLGDGSGEO-PABQPRPFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID013505 CID_133454 Panasinsanol A panasinsanol a CID_133454 CC1(C)CC23[C@H]1CC[C@@]3(C)CCC[C@@]2(C)O CCC)CC[C@H]4CC[C@@]5C)CCC[C@@]9C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15?/m0/s1 ZEQZCZRDJPTCHI-JCHYFPDLSA-N C1CCC23CCC2CCC3C1 C1CCC23CCC2CCC3C1 C1CCC23CCC2CCC3C1 CO IMPPAT3_PHYID013506 CID_131039 (2aS,4aR)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol panasinsanol b CID_131039 CC1(C)CC23[C@H]1CC[C@@]3(C)CCCC2(C)O CCC)CC[C@H]4CC[C@@]5C)CCCC9C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14?,15?/m0/s1 ZEQZCZRDJPTCHI-MWTAGDMHSA-N C1CCC23CCC2CCC3C1 C1CCC23CCC2CCC3C1 C1CCC23CCC2CCC3C1 CO IMPPAT3_PHYID013507 CID_129429 Panaxacol panaxacol|Panaxacol CID_129429 CHEBI:174659 CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O CCCCCCC[C@H][C@@H]CC#CC#CC=O)CC))))))))O))O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m1/s1 VNLATJUGAZKQEH-IAGOWNOFSA-N CC#CC#CC(C)=O;CO IMPPAT3_PHYID013508 CID_73498 Panaxadiol panaxadiol|Panaxadiol CID_73498 CHEMBL491655 ZINC000026893090 SCHEMBL4401646 MolPort-020-005-744 O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@@]C)CCCCO6)C)C))))))))C))C)))))C)C))O InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 PVLHOJXLNBFHDX-XHJPDDKBSA-N C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;COC IMPPAT3_PHYID013509 CID_12313935 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol panaxatriol CID_12313935 CHEMBL487293 ZINC000049877837 SCHEMBL4400171 O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]C)CCCCO6)C)C)))))))))))O InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 QFJUYMMIBFBOJY-XBDFBJNCSA-N C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 CO;COC IMPPAT3_PHYID013510 CID_126312 (3r)-8-[(2r,3s)-3-Heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol panaxydol CID_126312 CHEBI:66723 CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](C=C)O CCCCCCC[C@@H]O[C@@H]3CC#CC#C[C@@H]C=C))O InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1 GVLDSGIQZAFIAN-IXDOHACOSA-N C1CC1 C1CO1 C1CO1 C[C@@H]1O[C@@H]1C;CC#CC#CC;C=CC;CO IMPPAT3_PHYID013511 CID_130664 Panaxydol chlorohydrin panaxydol chlorohydrin|Panaxydol chlorohydrin CID_130664 CCCCCCCC(C(CC#CC#CC(C=C)O)O)Cl CCCCCCCCCCC#CC#CCC=C))O)))))))O))Cl InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3 PBNFQEYKZLUTLH-UHFFFAOYSA-N CC#CC#CC;C=CC;CO;CCl IMPPAT3_PHYID013512 CID_131753067 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate panaxydol linoleate CID_131753067 CCCCCCCC1OC1CC#CC#CC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C=C CCCCCCCCOC3CC#CC#CCOC=O)CCCCCCC/C=C/C/C=C/CCCCC)))))))))))))))))))C=C InChI=1S/C35H54O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h6,12-13,15-16,32-34H,3-5,7-11,14,17-22,25,27,29-31H2,1-2H3/b13-12+,16-15+ MGQITZGZKLABCX-XUPYMNJSSA-N C1CC1 C1CO1 C1CO1 C=CC;CC1OC1C;CC#CC#CC;COC(C)=O;C/C=C/C IMPPAT3_PHYID013513 CID_53440552 13-Tetradecene-1,3-diyne-6,7-diol panaxyne|Panaxyne CID_53440552 CHEBI:169006 MolPort-046-937-359 C=CCCCCCC(C(CC#CC#C)O)O C=CCCCCCCCCC#CC#C)))))O))O InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2 WOVGAQBKTGZPTO-UHFFFAOYSA-N C=CC;C#CC#CC;CO IMPPAT3_PHYID013514 CID_131753057 Panaxynol linoleate panaxynol linoleate CID_131753057 CCCCCCC/C=C/CC#CC#CC(OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)C=C CCCCCCC/C=C/CC#CC#CCOC=O)CCCCCCC/C=C/C/C=C\CCCCC)))))))))))))))))))C=C InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+ QALUBIVHAOUQRD-XEJKXIQKSA-N C=CC;C/C=C/C;CC#CC#CC;COC(C)=O;C/C=C\C IMPPAT3_PHYID013515 CID_21633072 Pseudoginsenoside FII ginsenoside a1|pseudoginsenoside f11|Pseudoginsenoside F11 CID_21633072 ZINC000253387890 MolPort-020-005-748 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1 JBGYSAVRIDZNKA-NKECSCAMSA-N C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 CO;COC;CO[C@@H](C)OC IMPPAT3_PHYID013516 CID_15590167 3-sec-Butyl-2-methoxy-5-methylpyrazine pyrazine,3-sec.butyl-2-methoxy-5-methyl CID_15590167 MolPort-004-799-705 CCC(c1nc(C)cnc1OC)C CCCcncC)cnc6OC))))))))C InChI=1S/C10H16N2O/c1-5-7(2)9-10(13-4)11-6-8(3)12-9/h6-7H,5H2,1-4H3 VPZHXSRAUPOUQO-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc;cOC IMPPAT3_PHYID013517 CID_162899 Spinacine spinacine|Spinacine CID_162899 ZINC000006090913 EG040ZE63K SCHEMBL3739922 MolPort-028-914-188 OC(=O)[C@@H]1Cc2nc[nH]c2CN1 OC=O)[C@@H]Ccnc[nH]c5CN9 InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1 YCFJXOFFQLPCHD-YFKPBYRVSA-N C1CCC2CCCC2C1 C1CC2NCNC2CN1 c1nc2c([nH]1)CNCC2 CC(=O)O;cnc;c[nH]c;CNC IMPPAT3_PHYID013518 CID_12355 Butyl ethyl ether 1-ethoxy-butane CID_12355 CHEMBL3561108 ZINC000002031618 NO396R19PJ SCHEMBL43234 CCCCOCC CCCCOCC InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3 PZHIWRCQKBBTOW-UHFFFAOYSA-N COC IMPPAT3_PHYID013519 CID_136569 2,3,3-Trimethyl-1,4-pentadiene 2-3-3-trimethyl-penta-1-4-diene CID_136569 ZINC000001597071 C=CC(C(=C)C)(C)C C=CCC=C)C))C)C InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h6H,1-2H2,3-5H3 OXYDHUPSYIQGAP-UHFFFAOYSA-N C=CC;C=C(C)C IMPPAT3_PHYID013520 CID_83101 2,6-Diethylpyrazine 2-6-diethyl-pyrazine CID_83101 ZINC000005688625 E1M79S9DNI SCHEMBL830961 MolPort-028-747-650 CCc1cncc(n1)CC CCccnccn6)CC InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3 QDWOWLUANUBTGE-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID013521 CID_87370 1-Ethoxypentane 1-ethoxy-pentane CID_87370 ZINC000001555811 SCHEMBL127880 CCCCCOCC CCCCCOCC InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3 VDMXPMYSWFDBJB-UHFFFAOYSA-N COC IMPPAT3_PHYID013522 CID_19603 2-Heptylfuran 2-heptylfuran CID_19603 CHEBI:167091 ZINC000095619429 7W55A39QXM SCHEMBL1868812 MolPort-001-767-622 CCCCCCCc1ccco1 CCCCCCCcccco5 InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 BHTUFJXTYNLISA-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID013523 CID_5317623 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 20r-ginsenoside rg3 CID_5317623 OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCO)CC6C)CCC5CCCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1 RWXIFXNRCLMQCD-FNTBWKEJSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013524 CID_159727 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol 20s-ginsenoside rg3 CID_159727 OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CCC2C3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)CO)O OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CCCC6C[C@H]O)[C@H][C@]6C)CC[C@H]5[C@]CCC=CC)C)))))O)C))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))CO)))O InChI=1S/C42H72O13/c1-21(2)9-8-14-42(7,51)24-12-15-41(6)23-10-11-29-39(3,4)30(13-16-40(29,5)25(23)17-26(46)31(24)41)54-38-36(35(50)34(49)28(20-45)53-38)55-37-33(48)22(18-43)32(47)27(19-44)52-37/h9,22-38,43-51H,8,10-20H2,1-7H3/t22-,23?,24+,25?,26-,27+,28+,29?,30?,31-,32-,33+,34+,35-,36+,37-,38-,40+,41+,42-/m0/s1 VXIVCXOKABMNOW-MLLGVTEASA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID013525 CID_6436075 17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol ginsenan pa CID_6436075 I/C=C/[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](OC)[C@H]1[C@H]2CCc2c1cccc2 I/C=C/[C@]O)CC[C@@H][C@]5C)C[C@H]OC))[C@H][C@H]6CCcc6cccc6 InChI=1S/C21H27IO2/c1-20-13-18(24-2)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20,23)11-12-22/h3-6,11-12,16-19,23H,7-10,13H2,1-2H3/b12-11+/t16-,17-,18-,19+,20-,21+/m0/s1 CIFNTQYWTVDADN-YLKWUWNVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 c1ccc2c(c1)CCC1C2CCC2CCCC21 C/C=C/I;CO;COC IMPPAT3_PHYID013526 CID_46224647 Ginsenoside-F5 ginsenoside f5 CID_46224647 CHEMBL583152 ZINC000095536909 OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H][C@H][C@@H]5O))O))OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1 KWRQPASKWCJCPI-VWIOGRSLSA-N C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)C1 C1COC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)C1 C1COC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)C1 CO;CO[C@H](C)OC;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013527 CID_21599928 Ginsenoside Rh4 ginsenoside rh4 CID_21599928 CHEMBL504029 CHEBI:176255 ZINC000049898703 MolPort-027-720-868 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5/C=C/CC=CC)C)))))/C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 OZTXYFOXQFKYRP-TXRYYSRHSA-N C1CCC(CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC;C/C=C(\C)C IMPPAT3_PHYID013528 CID_11499198 ginsenoside Rk1 ginsenoside rk1 CID_11499198 CHEMBL251235 ZINC000095607708 SCHEMBL20904220 MolPort-039-141-244 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5C=C)CCC=CC)C))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1 KWDWBAISZWOAHD-MHOSXIPRSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CC=C(C)C;CO[C@@H](C)OC;C=C(C)C IMPPAT3_PHYID013529 CID_100937823 Ginsenoside Rs3 ginsenoyne d|[(2r,3s,4s,5r,6s)-6-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-[[(5r,10r,12s,14r)-12-hydroxy-17-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,5,10,14-pentamethyl-2,3,6,7,8,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-|ginsenoside rs3 CID_100937823 CHEMBL3594355 ZINC000255269628 MolPort-039-338-523 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,41-,42+,43+,44-/m0/s1 TUMCLUKPDAUYFA-BYZJAHJESA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)=O IMPPAT3_PHYID013530 CID_21599925 Notoginsenoside R2 notoginsenoside r2 CID_21599925 CHEMBL3357162 CHEBI:176314 ZINC000253387868 MolPort-039-141-181 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1 FNIRVWPHRMMRQI-PGOMJGFXSA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CC=C(C)C;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID013531 CID_9823887 Rosavin rosavin CID_9823887 CHEBI:139523 ZINC000031156634 1R72C0ROME SCHEMBL6441835 MolPort-001-740-647 O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O O[C@@H][C@@H]O)[C@H]OC/C=C/cccccc6))))))))))O[C@@H][C@H]6O))CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 RINHYCZCUGCZAJ-IPXOVKFZSA-N C1CCC(CCCCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(CCCOC2CCCC(COC3CCCCO3)O2)CC1 C(=Cc1ccccc1)COC1CCCC(COC2CCCCO2)O1 CO;CO[C@@H](C)OC;c/C=C/C IMPPAT3_PHYID013532 CID_102059900 Senecrassidiol senecrassidiol CID_102059900 ZINC000005741651 O[C@@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@H]2CC1(C)C)O O[C@@H]CC[C@]C[C@]6C)CC[C@@H][C@H]7CC4C)C)))))))))O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m1/s1 SFJOMLIUSIKKRA-MYYUVRNCSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CO IMPPAT3_PHYID013533 CID_4557 1,8-Heptadecadiene-4,6-diyne-3,10-diol heptadeca-1,8-dien-4,6-diyne-3,10-diol CID_4557 CCCCCCCC(C=CC#CC#CC(C=C)O)O CCCCCCCCC=CC#CC#CCC=C))O))))))))O InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3 DSVMWGREWREVQQ-UHFFFAOYSA-N CC#CC#CC=CC;C=CC;CO IMPPAT3_PHYID013534 CID_5317633 Ginsenoyne B ginsenoyne b CID_5317633 C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl C=CCCCCCCCCC#CC#CCC=C))O)))))))O))Cl InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2 MORPELUWUARUFU-UHFFFAOYSA-N C=CC;CC#CC#CC;CO;CCl IMPPAT3_PHYID013535 CID_15725814 Ginsenoyne H ginsenoyne h CID_15725814 C=CCCCCCC1OC1CC#CC#CC(OC(=O)C)CC C=CCCCCCCOC3CC#CC#CCOC=O)C)))CC InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3 DFNOHNMHWQVJHX-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 C=CC;CC1OC1C;CC#CC#CC;COC(C)=O IMPPAT3_PHYID013536 CID_129010973 Dammaran-3,6,12,20,25-pentol-6-O-rhamnopyranosyl-(1-2)-O-glucopyranoside 20( r)-dammaran-3β,6α,12β,20,25-pentol and its 6-o-α-l-rhamnopyranosyl(1→2)-o-β-d-glucopyranoside CID_129010973 OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCCC(O)(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]CCCCO)C)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H74O14/c1-20-28(46)30(48)32(50)35(53-20)56-33-31(49)29(47)24(19-43)55-36(33)54-23-18-41(8)25(39(6)15-12-26(45)38(4,5)34(23)39)17-22(44)27-21(11-16-40(27,41)7)42(9,52)14-10-13-37(2,3)51/h20-36,43-52H,10-19H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1 XDQQABSJWYGGCC-PXQVKCIKSA-N C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID013537 CID_5312777 14-Hydroxy-heneicosanoic acid 14-hydroxyheneicosanoic acid|14-hydroxy heneicosanoic acid|14-hydroxyheneicosanoic CID_5312777 SCHEMBL16230521 CCCCCCCC(CCCCCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))O InChI=1S/C21H42O3/c1-2-3-4-11-14-17-20(22)18-15-12-9-7-5-6-8-10-13-16-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24) ZMQDZMCVLNKHRX-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013538 CID_10889 Cetyl palmitate palmityl palmitate|hexadecyl palmitate CID_10889 CHEMBL2106073 CHEBI:75584 ZINC000008437455 5ZA2S6B08X SCHEMBL44487 MolPort-003-931-579 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCC InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 PXDJXZJSCPSGGI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013539 CID_21633069 Pseudoginsenoside Rt1 pseudoginsenoside rt1 CID_21633069 CHEBI:67983 ZINC000255285198 MolPort-039-339-111 OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1 YTPBUIWNJRGZFW-HONMPOSFSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;CO[C@@H](OC)C IMPPAT3_PHYID013540 CID_24838365 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol pseudoginsenoside rt2 CID_24838365 OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)C(O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@]C)[C@@H][C@@][C@@H]6CC)C)CO)CC6)))))C))C[C@@H][C@@H][C@]6C)CC[C@@H]5[C@]C)CC[C@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25?,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+,38+,39-,40-,41-/m0/s1 UGMDQWNVJMIQKD-NYBGOPDESA-N C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 CO;COC;CO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID013541 CID_21633074 pseudo-ginsenoside RT pseudoginsenoside rt4 CID_21633074 CHEMBL447942 ZINC000049833429 OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@H]5[C@@H]C[C@@H]9[C@@][C@@H]%13CC)C)[C@@H]O)CC6)))))C))))O)))[C@]C)CC[C@H]O5)CO)C)C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1 PSOUXXNNRFNUAY-ICKHAABJSA-N C1CCC(CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID013542 CID_21633075 Pseudoginsenoside Rt5 pseudoginsenoside rt5|Pseudoginsenoside RT5 CID_21633075 ZINC000238809330 MolPort-020-005-863 OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@H]5[C@@H]C[C@@H]9[C@@][C@@H]%13CC)C)[C@@H]O)CC6)))))C))))O)))[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1 PSOUXXNNRFNUAY-JLXGCTMESA-N C1CCC(CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1 C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1 CO;CO[C@@H](C)OC;COC IMPPAT3_PHYID013543 CID_5282596 Hexatriacontanoic acid hexatriacontanoic acid CID_5282596 CHEBI:165444 WZH710M27F SCHEMBL194881 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38) LRKATBAZQAWAGV-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID013544 CID_10468587 Panaquinquecol 4 pq-4 CID_10468587 CHEBI:174625 SCHEMBL9360537 CCCCCCCC1OC1CC#CC#CC(=O)C1CO1 CCCCCCCCOC3CC#CC#CC=O)CCO3 InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3 ZDTPCVGIYZHVNO-UHFFFAOYSA-N CC(CCCCCC1CC1)C1CC1 OC(CCCCCC1CO1)C1CO1 O=C(C#CC#CCC1CO1)C1CO1 CC1OC1C;CC#CC#CC(=O)C1CO1 IMPPAT3_PHYID013545 CID_57489663 Panaquinquecol 6 pq-6 CID_57489663 CHEBI:174325 CC(=O)OC(C#CC#CC(C=C)O)C1OC1CCCCCCC CC=O)OCC#CC#CCC=C))O))))))COC3CCCCCCC InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3 GWHBQXMCXHWXBO-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 COC(C)=O;CC#CC#CC;C=CC;CO;CC1OC1C IMPPAT3_PHYID013546 CID_9970687 Panaquinquecol 7 pq-7(1-hydroxy-9,10-epoxy-3-oxo-heptadeca-4,6-diyne) CID_9970687 CHEBI:169056 CCCCCCCC1OC1CC#CC#CC(=O)CCO CCCCCCCCOC3CC#CC#CC=O)CCO InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3 XEUPFPHHPCQXFV-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;CC#CC#CC(C)=O;CO IMPPAT3_PHYID013547 CID_129509 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate acetylpanaxydol CID_129509 CCCCCCCC1OC1CC#CC#CC(OC(=O)C)C=C CCCCCCCCOC3CC#CC#CCOC=O)C)))C=C InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3 TZXIQFAHBPZOMM-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1OC1C;CC#CC#CC;COC(C)=O;C=CC IMPPAT3_PHYID013548 CID_123089 2',4',6'-Trimethoxyacetophenone 2,4,6-trimethoxyacetophenone CID_123089 CHEMBL4462275 ZINC000000282094 SCHEMBL2029772 MolPort-001-759-214 COc1cc(OC)cc(c1C(=O)C)OC COcccOC))ccc6C=O)C)))OC InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3 KPZWHZSIXZXDMW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O IMPPAT3_PHYID013549 CID_131752803 Pandamarine pandamarine|pandamarine|pandamarine CID_131752803 O=C1N/C(=C/CCCN2CCCCC32NC(=O)C(=C3)C)/C=C1C O=CN/C=C/CCCNCCCCC6NC=O)C=C5)C))))))))))))))/C=C5C InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7+ YMXRBZVJOJYAFJ-VIZOYTHASA-N CC1CCC(CCCCC2CCCCC23CCC(C)C3)C1 OC1CCC(CCCCN2CCCCC23CCC(O)N3)N1 O=C1C=CC(=CCCCN2CCCCC23C=CC(=O)N3)N1 C/C=C1\C=C(C)C(=O)N1;CC1=CC(C)(NC1=O)N(C)C IMPPAT3_PHYID013550 CID_161692 Mecambridine mecambridine|Mecambridine CID_161692 COc1cc2CN3CCc4c([C@@H]3Cc2c(c1OC)CO)c(OC)c1c(c4)OCO1 COcccCNCCcc[C@@H]6Cc%10cc%14OC)))CO))))))cOC))ccc6)OCO5 InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1 RJZGHQFMKACAHM-INIZCTEOSA-N C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4 cOC;CN(C)C;CO;c1cOCO1 IMPPAT3_PHYID013551 CID_19089 (2-Methoxyethyl)benzene 2-phenylethyl methyl ether|2-Phenethyl methyl ether|2-phenylethyl methyl ether|2-phenyl ethyl methyl ether CID_19089 CHEMBL4528537 ZINC000001574322 79089Z2R3S SCHEMBL58391 MolPort-001-784-008 COCCc1ccccc1 COCCcccccc6 InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 CQLYXIUHVFRXLT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID013552 CID_7667 Benzene, bromoethenyl- bromostyrene CID_7667 MolPort-009-755-087 BrC=Cc1ccccc1 BrC=Ccccccc6 InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H YMOONIIMQBGTDU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CBr IMPPAT3_PHYID013553 CID_42607662 Ceroptene steroptene CID_42607662 COC1=CC(=O)/C(=C(\C=C\c2ccccc2)/O)/C(=O)C1(C)C COC=CC=O)/C=C\C=C\cccccc6))))))))/O))/C=O)C6C)C InChI=1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3/b10-9+,16-13- JSBRVQBSSZUGDW-ZDHWLGKOSA-N CC1CCCC(C)C1CCCC1CCCCC1 OC1CCCC(O)C1CCCC1CCCCC1 O=C1C=CCC(=O)C1=CC=Cc1ccccc1 c/C=C/C(O)=C1\C(=O)C=C(OC)CC1=O IMPPAT3_PHYID013554 CID_60995 (2,2-Dimethoxyethyl)benzene viridine [benzene (2,2-di-methoxy ethyl)] CID_60995 CHEMBL3185401 ZINC000000391851 P8C94L4MUR SCHEMBL112281 MolPort-003-939-026 COC(Cc1ccccc1)OC COCCcccccc6)))))))OC InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 WNJSKZBEWNVKGU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)OC IMPPAT3_PHYID013555 CID_7601 Phenethyl phenylacetate 2-Phenylethyl phenylacetate|2-phenylethyl phenyl acetate CID_7601 CHEMBL3183441 CHEBI:173735 ZINC000000393780 5J5OJ7GH15 SCHEMBL245747 MolPort-003-960-044 O=C(Cc1ccccc1)OCCc1ccccc1 O=CCcccccc6)))))))OCCcccccc6 InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 ZOZIRNMDEZKZHM-UHFFFAOYSA-N CC(CCCC1CCCCC1)CC1CCCCC1 OC(CC1CCCCC1)OCCC1CCCCC1 O=C(Cc1ccccc1)OCCc1ccccc1 COC(C)=O IMPPAT3_PHYID013556 CID_187947 Dodec-1-EN-1-OL dodecenol CID_187947 CCCCCCCCCCC=CO CCCCCCCCCCC=CO InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h11-13H,2-10H2,1H3 CQKHFONAFZDDKV-UHFFFAOYSA-N CC=CO IMPPAT3_PHYID013557 CID_5365051 3-Eicosene, (E)- 3-eicosene|(e)-3- eicosene|(e)-3-eicosene|3-Eicosene, (E)- CID_5365051 CHEBI:151023 SCHEMBL3166346 CCCCCCCCCCCCCCCC/C=C/CC CCCCCCCCCCCCCCCC/C=C/CC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-20H2,1-2H3/b7-5+ AKTLQTMAOYZJGI-FNORWQNLSA-N C/C=C/C IMPPAT3_PHYID013558 CID_578105 Benzene, (1,2-dimethoxyethyl)- 1,2-dimethoxy ethylbenzene CID_578105 SCHEMBL8095037 COC(c1ccccc1)COC COCcccccc6))))))COC InChI=1S/C10H14O2/c1-11-8-10(12-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 MCZSDTLZJNZORX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID013559 CID_7678 Phenylacetone Benzyl methyl ketone|1 -phenyl-2-propanone CID_7678 CHEMBL3800510 CHEBI:52052 ZINC000001700205 O7IZH10V9Y SCHEMBL43943 CC(=O)Cc1ccccc1 CC=O)Ccccccc6 InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QCCDLTOVEPVEJK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O IMPPAT3_PHYID013560 CID_6931243 2-(2-Phenylethyl)benzoate 2-phenethyl benzoate CID_6931243 [O-]C(=O)c1ccccc1CCc1ccccc1 [O-]C=O)cccccc6CCcccccc6 InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)/p-1 IOHPVZBSOKLVMN-UHFFFAOYSA-M C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cC(=O)[O-] IMPPAT3_PHYID013561 CID_131752721 Pandamarilactone 31 pandamarilactone 31 CID_131752721 CHEBI:174486 COC1(C)CC2=C(C1=O)CCCN2CCC/C=C\1/OC(=O)C(=C1)C COCC)CC=CC5=O))CCCN6CCC/C=C/OC=O)C=C/5)C InChI=1S/C19H25NO4/c1-13-11-14(24-18(13)22)7-4-5-9-20-10-6-8-15-16(20)12-19(2,23-3)17(15)21/h7,11H,4-6,8-10,12H2,1-3H3/b14-7+ DJRTYVRGVQFHJR-VGOFMYFVSA-N CC1CCC(CCCCC2CCCC3C(C)CCC23)C1 OC1CCC(CCCCN2CCCC3C(O)CCC32)O1 O=C1C=CC(=CCCCN2CCCC3=C2CCC3=O)O1 COC;CC1=C(CCC1=O)N(C)C;C/C=C1\C=C(C)C(=O)O1 IMPPAT3_PHYID013562 CID_131752722 Pandamarilactone 32 pandamarilactone 32 CID_131752722 ZINC000014636760 CC1=C/C(=C\CCCN2CCCC3=C2CC(=C)C3=O)/OC1=O CC=C/C=C\CCCNCCCC=C6CC=C)C5=O))))))))))))))/OC5=O InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+ SIAHQINCBBSLKV-MKMNVTDBSA-N CC1CCC(CCCCC2CCCC3C(C)C(C)CC23)C1 CC1CC2C(CCCN2CCCCC2CCC(O)O2)C1O C=C1CC2=C(CCCN2CCCC=C2C=CC(=O)O2)C1=O C/C=C1\C=C(C)C(=O)O1;C=C1CC(=C(C)C1=O)N(C)C IMPPAT3_PHYID013563 CID_15560540 Miliacin miliacin CID_15560540 ZINC000033832810 4V0WZN086V SCHEMBL16177130 CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1 YZBNXQLCEJJXSC-LZBBLKFASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 COC;CC=C(C)C IMPPAT3_PHYID013564 CID_439207 Amylopectin amylopectin CID_439207 ZINC000245224428 SCHEMBL2046142 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@@H][C@@H]CO))O[C@@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1 WMGFVAGNIYUEEP-WUYNJSITSA-N C1CCC(CC2CCC(CCC3CC(CC4CCCCC4)CCC3CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OCC3OC(OC4CCCOC4)CCC3OC3CCCCO3)OC2)OC1 C1CCC(OC2CCC(OCC3OC(OC4CCCOC4)CCC3OC3CCCCO3)OC2)OC1 CO;CO[C@H](C)OC;CO[C@H](O)C IMPPAT3_PHYID013565 CID_101286215 Nudaurine nudaurine|Nudaurine CID_101286215 ZINC000013358820 COC1=C[C@]23CCN([C@H](C2=C[C@H]1O)Cc1c3cc2OCOc2c1)C COC=C[C@]CCN[C@H]C6=C[C@H]%10O))))Ccc8ccOCOc5c9)))))))))))C InChI=1S/C19H21NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14-15,21H,3-5,10H2,1-2H3/t14-,15+,19-/m0/s1 OGNDWOLQVJVEIF-KHYOSLBOSA-N C1CC2CC3CC4CCCC5(CCCCC45)C3CC2C1 C1CCC23CCNC(CC4CC5OCOC5CC42)C3C1 C1=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=CC1 COC(=CC)C;CN(C)C;CC=C(C)C;CO;c1cOCO1 IMPPAT3_PHYID013566 CID_800239 Aporeine roemerine, (+)-|(+)-roemerine(aporheine)|aporeine CID_800239 CHEMBL2365576 ZINC000000306694 9C0X3XW6QA SCHEMBL678048 MolPort-039-141-795 CN1CCc2c3[C@@H]1Cc1ccccc1-c3c1c(c2)OCO1 CNCCcc[C@@H]6Ccccccc6-c%10ccc%14)OCO5 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1 JCTYWRARKVGOBK-AWEZNQCLSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CN(C)C;c1cOCO1 IMPPAT3_PHYID013567 CID_121336 Mecambrine mecambrine CID_121336 CHEBI:6705 O=C1C=CC2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C O=CC=CCC=C6))C[C@H]cc5cOCOc5cc9CCN%13C InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1 NMVDXQMYKKNYFO-ZDUSSCGKSA-N CC1CCC2(CC1)CC1CCCC3CC4CCCC4C2C31 OC1CCC2(CC1)CC1NCCC3CC4OCOC4C2C31 O=C1C=CC2(C=C1)CC1NCCc3cc4c(c2c31)OCO4 O=C1C=CCC=C1;c1cOCO1;CN(C)C IMPPAT3_PHYID013568 CID_452501 D-Glucamine glucamine CID_452501 ZINC000002555255 5QN16UUF80 SCHEMBL2361 MolPort-006-111-432 NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O NC[C@@H][C@H][C@@H][C@@H]CO))O))O))O))O InChI=1S/C6H15NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1 SDOFMBGMRVAJNF-SLPGGIOYSA-N CN;CO IMPPAT3_PHYID013569 CID_161355 Dhurrin dhurrin CID_161355 CHEBI:27826 ZINC000004096638 P5999IY65C SCHEMBL50174 OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]cccccc6))O)))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 NVLTYOJHPBMILU-YOVYLDAJSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO;CC#N IMPPAT3_PHYID013570 CID_442164 Amurensine amurensine CID_442164 CHEBI:2688 COc1cc2C[C@@H]3N(C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C COcccC[C@@H]NC[C@H]c7cc%11O))))cc6cccc6)OCO5))))))))))C InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1 BXWVSGUITWLTOD-CABCVRRESA-N C1CC2CC3C4CCC(C5CCCCC5C4)C3CC2C1 C1CCC2C(C1)CC1NCC2C2CC3OCOC3CC12 c1ccc2c(c1)CC1NCC2c2cc3c(cc21)OCO3 cOC;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID013571 CID_5462433 Amurine amurine CID_5462433 CHEBI:2689 ZINC000030726833 SCHEMBL2032780 COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc2OCOc2c1)C COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOCOc5c9)))))))))))C InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1 HTAGIZQYGRLQQX-AUUYWEPGSA-N CC1CCC23CCCC(CC4CC5CCCC5CC42)C3C1 OC1CCC23CCNC(CC4CC5OCOC5CC42)C3C1 O=C1C=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;c1cOCO1 IMPPAT3_PHYID013572 CID_12306126 Amuronine amuronine CID_12306126 ZINC000039204747 COc1c(OC)cc2c3c1[C@@]1(CCC(=O)C=C1)C[C@@H]3N(CC2)C COccOC))cccc6[C@@]CCC=O)C=C6)))))C[C@@H]5NCC9))C InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/t14-,19-/m0/s1 WTVDRHSULHNSJV-LIRRHRJNSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(CC1)CC1NCCc3cccc2c31 cOC;CC(=O)C=CC;CN(C)C IMPPAT3_PHYID013573 CID_288122 Muramine cryptopalmatine|muramine|Cryptopalmatine|Muramine CID_288122 CHEMBL1971249 EL76JUL1BM SCHEMBL3271155 COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc(c3OC)OC COcccCCNC)CccCC=O)c%10cc%14OC)))))))cccc6OC)))OC InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3 HUIJAZQRYSCNED-UHFFFAOYSA-N CC1CC2CCCCC2CCCCC2CCCCC12 OC1CC2CCCCC2CNCCC2CCCCC12 O=C1Cc2ccccc2CNCCc2ccccc21 cOC;CN(C)C;cC(=O)C IMPPAT3_PHYID013574 CID_11281 Isothebaine isothebaine|Isothebaine CID_11281 CHEBI:6066 ZINC000000174787 60CJ5Z6JA4 SCHEMBL554836 COc1cc2CCN([C@@H]3c2c(-c2c(OC)cccc2C3)c1O)C COcccCCN[C@@H]c6c-ccOC))cccc6C%10)))))))c%10O)))))C InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1 RQCOQZNIQLKGTN-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID013575 CID_5462306 Oripavine oripavine|Oripavine CID_5462306 CHEMBL437602 CHEBI:7782 575AOU51CR SCHEMBL37889 COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6O InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 ZKLXUUYLEHCAMF-UUWFMWQGSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 COC1=CC=C(C)CC1;cOC;CN(C)C;cO IMPPAT3_PHYID013576 CID_5324289 Thebaine thebain|thebaine|Thebaine|paramorphine CID_5324289 CHEMBL403893 CHEBI:9519 ZINC000053199482 2P9MKG8GX7 SCHEMBL37580 COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 FQXXSQDCDRQNQE-VMDGZTHMSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 COC1=CC=C(C)CC1;cOC;CN(C)C IMPPAT3_PHYID013577 CID_166983 Alpinigenine alpinigenin|alpinigenine CID_166983 COc1cc2CCN([C@H]3[C@H](c2cc1OC)O[C@@H](O)c1c3ccc(c1OC)OC)C COcccCCN[C@H][C@H]c7cc%11OC)))))O[C@@H]O)cc6cccc6OC)))OC)))))))))))C InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1 CJYNYVSDQZLRSG-RZUBCFFCSA-N C1CCC2C(C1)CCC1C3CCCCC3CCCC21 C1CCC2C(C1)COC1C3CCCCC3CCNC21 c1ccc2c(c1)COC1c3ccccc3CCNC21 cOC;CN(C)C;c[C@H](O)OC IMPPAT3_PHYID013578 CID_133322 Bracteoline bracteoline CID_133322 CHEMBL1316470 CHEBI:3164 ZINC000000898438 SCHEMBL14029497 MolPort-004-955-366 COc1cc2C[C@@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC COcccC[C@@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 PLEOQAHCVRVCDL-ZDUSSCGKSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C;cO IMPPAT3_PHYID013579 CID_185550 Orientalidine orientalidine|Orientalidine CID_185550 SCHEMBL5356310 COc1c2c(CCN3[C@H]2Cc2c(C3)cc(c3c2COCO3)OC)cc2c1OCO2 COcccCCN[C@H]6CccC6)cccc6COCO6))))))OC)))))))))))ccc6OCO5 InChI=1S/C22H23NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,16H,3-4,7-11H2,1-2H3/t16-/m0/s1 QJZHAQOTBKWPGS-INIZCTEOSA-N C1CC2CC3CCC4CC5CCC6CCCCC6C5CC4C3CC2C1 C1OC2CC3CCN4CC5CCC6OCOCC6C5CC4C3CC2O1 c1cc2c(c3c1CN1CCc4cc5c(cc4C1C3)OCO5)COCO2 cOC;CN(C)C;cOCOC;c1cOCO1 IMPPAT3_PHYID013580 CID_44221865 Oripavidine oripavidine|Oripavidine CID_44221865 SCHEMBL16487931 COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11)))))ccc6O InChI=1S/C17H17NO3/c1-20-13-5-3-10-11-8-9-2-4-12(19)15-14(9)17(10,6-7-18-11)16(13)21-15/h2-5,11,16,18-19H,6-8H2,1H3/t11-,16+,17+/m1/s1 FRLKJAAPFJROFZ-NVGVWMPQSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 COC1=CC=C(C)CC1;cOC;CNC;cO IMPPAT3_PHYID013581 CID_5408233 Salutaridine salutaridine|Salutaridine CID_5408233 CHEMBL404097 CHEBI:17225 7X10PRH74D SCHEMBL563455 COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8cO)ccc6))OC))))))))C InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1 GVTRUVGBZQJVTF-YJYMSZOUSA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cO;cOC IMPPAT3_PHYID013582 CID_12309624 (1R,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene papaverrubine b CID_12309624 ZINC000033833244 CO[C@H]1O[C@H]2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC CO[C@H]O[C@H]cccOC))ccc6CCN[C@@H]%11cc%15cOCOc5cc9)))))))))))))))OC InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 JEUAVYPZVKRQOZ-DYXWJJEUSA-N C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 c[C@@H](OC)OC;cOC;CNC;c1cOCO1 IMPPAT3_PHYID013583 CID_10347 Meconic acid 3-hydroxy-4-oxo-4h-pyran-2,6-dicarboxylic acid|meconic acid|Meconic acid CID_10347 CHEMBL109516 CHEBI:166570 ZINC000001587602 V502I79516 SCHEMBL546968 OC(=O)c1cc(=O)c(c(o1)C(=O)O)O OC=O)ccc=O)cco6)C=O)O)))O InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13) ZEGRKMXCOCRTCS-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 cC(=O)O;c=O;coc;cO IMPPAT3_PHYID013584 CID_371260 Cowlteropine coulteropine CID_371260 CHEMBL1980707 ZINC000031841147 MolPort-044-726-748 COc1c2c(CCN(C)Cc3c(CC2=O)ccc2c3OCO2)cc2c1OCO2 COcccCCNC)CccCC%10=O)))cccc6OCO5)))))))))))))ccc6OCO5 InChI=1S/C21H21NO6/c1-22-6-5-13-8-17-20(28-11-26-17)21(24-2)18(13)15(23)7-12-3-4-16-19(14(12)9-22)27-10-25-16/h3-4,8H,5-7,9-11H2,1-2H3 SWBXJEKOHMOEFV-UHFFFAOYSA-N CC1CC2CCC3CCCC3C2CCCCC2CC3CCCC3CC12 OC1CC2CCC3OCOC3C2CNCCC2CC3OCOC3CC12 O=C1Cc2ccc3c(c2CNCCc2cc4c(cc21)OCO4)OCO3 cOC;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID013585 CID_633491 Glaudine glaudine|Glaudine CID_633491 COC1OC2c3cc(OC)c(cc3CCN(C2c2c1c1OCOc1cc2)C)OC COCOCcccOC))ccc6CCNC%11cc%15cOCOc5cc9))))))))))C))))))OC InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3 STJFYCWYHROASW-UHFFFAOYSA-N C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 cC(OC)OC;cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID013586 CID_12304371 Isorhoeadine isorhoeadine|Isorhoeadine CID_12304371 ZINC000033832039 CO[C@H]1O[C@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C CO[C@H]O[C@H]cccOCOc5cc9CCN[C@@H]%14cc%18cOCOc5cc9))))))))))C InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19+,21+/m1/s1 XRBIHOLQAKITPP-DYXWJJEUSA-N C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 c[C@@H](OC)OC;c1cOCO1;CN(C)C IMPPAT3_PHYID013587 CID_5462437 Neopine neopine CID_5462437 CHEBI:7509 TM43JB0IA8 SCHEMBL679477 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)C COcccccc6O[C@@H][C@]5CCN[C@H]C%11)C6=CC[C@@H]%10O))))))C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1 NNDKZTBFZTWKLA-QISBLDNZSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=C2C3Cc4cccc5c4C2(CCN3)C(CC1)O5 cOC;CN(C)C;CC=C(C)C;CO IMPPAT3_PHYID013588 CID_54551687 7-Pentacosanone pentacosan-7-one|Pentacosan-7-one CID_54551687 CHEBI:172598 ZINC000086040210 SCHEMBL21044726 CCCCCCCCCCCCCCCCCCC(=O)CCCCCC CCCCCCCCCCCCCCCCCCC=O)CCCCCC InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3 ZKISAEBFBKQQID-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013589 CID_601829 11,17-Dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol porphyroxine CID_601829 COC1OC2c3cc(O)c(cc3CCNC2c2c1c1OCOc1cc2)OC COCOCcccO)ccc6CCNC%11cc%15cOCOc5cc9)))))))))))))))OC InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3 YLUOVOKBMSLYGX-UHFFFAOYSA-N C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 cC(OC)OC;cO;CNC;c1cOCO1;cOC IMPPAT3_PHYID013590 CID_436140 (+-)-Teframidine reframidine CID_436140 CN1CC2c3c(CC1c1c2cc2c(c1)OCO2)cc1c(c3)OCO1 CNCCccCC7cc7cccc6)OCO5))))))))))cccc6)OCO5 InChI=1S/C19H17NO4/c1-20-7-14-11-4-17-16(21-8-22-17)3-10(11)2-15(20)13-6-19-18(5-12(13)14)23-9-24-19/h3-6,14-15H,2,7-9H2,1H3 VCIZOTXPSIGTKG-UHFFFAOYSA-N C1CC2CC3CC4CCC(C3CC2C1)C1CC2CCCC2CC41 C1OC2CC3CC4NCC(C3CC2O1)C1CC2OCOC2CC41 c1c2c(cc3c1OCO3)C1CNC(C2)c2cc3c(cc21)OCO3 CN(C)C;c1cOCO1 IMPPAT3_PHYID013591 CID_73397 (S)-Laudanosine (+)laudanosine CID_73397 CHEMBL519894 CHEBI:6389 ZINC000000621833 DA7R5WVN48 SCHEMBL466528 MolPort-001-728-116 COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 KGPAYJZAMGEDIQ-KRWDZBQOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CN(C)C IMPPAT3_PHYID013592 CID_71314936 UNII-Z32OFX7V17 component BDLSDHWCOJPHIE-PEKXWBJKSA-N codeine-N-oxide|codeine n-oxide|codeine-n-oxide CID_71314936 ZINC000261506586 COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@+]([C@H](C2)[C@@H]4C=C[C@@H]1O)([O-])C COcccccc6O[C@@H][C@]5CC[N@+][C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))[O-])C InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19+/m0/s1 BDLSDHWCOJPHIE-PEKXWBJKSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CC[NH2+]3)C(C1)O5 cOC;C[N@@+]([O-])(C)C;CC=CC;CO IMPPAT3_PHYID013593 CID_101415049 Cotarnoline cotarnoline|cotarnoline CID_101415049 C[NH+]1CCC2=CC3=C(C(=O)C2=C1)OCO3 C[NH+]CCC=CC=CC=O)C6=C%10)))OCO5 InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-11(15-6-14-9)10(13)8(7)5-12/h4-5H,2-3,6H2,1H3/p+1 QDASDRHABTUVNM-UHFFFAOYSA-O CC1C2CCCCC2CC2CCCC21 OC1C2CNCCC2CC2OCOC21 O=C1C2=C[NH2+]CCC2=CC2=C1OCO2 C[NH+]1C=C2C(=O)C3=C(C=C2CC1)OCO3 IMPPAT3_PHYID013594 CID_821396 (S)-Laudanine laudanidine,(+) CID_821396 CHEMBL251625 CHEBI:76101 ZINC000000338225 347215J9V9 SCHEMBL15696580 COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6O)))C[C@@H]NC)CCcc6ccOC))cc6)OC InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1 MPYHGNAJOKCMAQ-INIZCTEOSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;cO;CN(C)C IMPPAT3_PHYID013595 CID_5362459 Morphine N-oxide morphine n-oxide|morphine-n-oxide CID_5362459 CHEBI:7002 ZINC000004102209 9E77NL2Y9I SCHEMBL619646 O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)([O-])C)ccc1O O[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@H]9[N+]CC%11))[O-])C))))ccc6O InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 AMAPEXTUMXQULJ-APQDOHRLSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CC[NH2+]3)C(C1)O5 CO;CC=CC;cOC;C[N+](C)([O-])C;cO IMPPAT3_PHYID013596 CID_8564 Narceine narceine|Narceine CID_8564 CHEMBL486305 CHEBI:7480 ZINC000001531508 CTT09X2F1M SCHEMBL24919 COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2 COccCC=O)cccccc6C=O)O)))OC)))OC))))))))cCCNC)C))))ccc6OCO5 InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) DEXMFYZAHXMZNM-UHFFFAOYSA-N CC(CC1CCC2CCCC2C1)C1CCCCC1 OC(CC1CCC2OCOC2C1)C1CCCCC1 O=C(Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(C)=O;cC(=O)O;CN(C)C;c1cOCO1 IMPPAT3_PHYID013597 CID_14355673 Narceinone narceinone|Narceinone|narceinone(14-oxonarceine) CID_14355673 ZINC000014612406 COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CCN(C)C)cc2c(c1OC)OCO2 COccOC))cccc6C=O)O)))C=O)C=O)ccCCNC)C))))cccc6OC)))OCO5 InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28) HXFMRYFLZVSZMP-UHFFFAOYSA-N CC(C1CCCCC1)C(C)C1CCC2CCCC2C1 OC(C1CCCCC1)C(O)C1CCC2OCOC2C1 O=C(C(=O)c1ccc2c(c1)OCO2)c1ccccc1 c1cOCO1;cOC;cC(=O)O;cC(=O)C(c)=O;CN(C)C IMPPAT3_PHYID013598 CID_442330 Narcotoline (-)-narcotoline|narcotoline|Narcotoline CID_442330 CHEBI:7482 M5V1K1QE3F SCHEMBL309428 COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1 COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6cO)ccc6)OCO5 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1 LMGZCSKYOKDBES-AEFFLSMTSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 cOC;cC(=O)OC;CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID013599 CID_22223831 4-Methylnonacosane 4-methylnonacosane|nonacosane, 4-methyl|Nonacosane, 4-methyl CID_22223831 CCCCCCCCCCCCCCCCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))C InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(3)28-5-2/h30H,4-29H2,1-3H3 INYZHMFILKJYAJ-UHFFFAOYSA-N IMPPAT3_PHYID013600 CID_14106343 Somniferine somniferine|somniferine+|Somniferine CID_14106343 ZINC000095619957 COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CCN4C)C)ccc1OC COC=CC=C[C@][C@H]6Occ5cC[C@H]9N[C@@H]C%11)C=C[C@@]O)[C@H]Ccc[C@]6[C@H]C%10=O))Oc5cO)cc9))))))CCN8C)))))))))))))C))))ccc6OC InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1 JQGBUIZIHWUPHT-CSVNJIPGSA-N CC1C(C2CC3CC4CCCC5CC6CCCC3C6(C2)C45)CC2C3CCCC24C1CC1CCCC(C3)C14 OC1C(C2CC34C5CCCC3C(CC3CCCC(O5)C34)N2)CC2C3CC4CCCC5OC1C2(CCN3)C45 O=C1C(C2CC34C5=CC=CC3Oc3cccc(c34)CC5N2)=CC2C3Cc4cccc5c4C2(CCN3)C1O5 cO;COC1=CC=C(C)CC1;CN(C)C;cOC;CC=C(C)C(=O)C;CO IMPPAT3_PHYID013601 CID_617472 3,6-Dimethoxy-4-phenanthrenol thebaol|Thebaol CID_617472 CHEBI:174353 ZINC000014651125 COc1ccc2c(c1)c1c(cc2)ccc(c1O)OC COcccccc6)cccc6))cccc6O))OC InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3 GKDSKCYMUUXQLA-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cO;cOC IMPPAT3_PHYID013602 CID_440930 1,2-Dehydroreticuline 1,2-dehydroreticuline CID_440930 CHEBI:18363 ZINC000000896046 SCHEMBL3079881 COc1ccc(cc1O)CC1=[N+](C)CCc2c1cc(O)c(c2)OC COcccccc6O)))CC=[N+]C)CCcc6ccO)cc6)OC InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 ZALYXKJOOUDZCC-UHFFFAOYSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2=[NH+]CCc3ccccc32)cc1 cOC;cO;cC(C)=[N+](C)C IMPPAT3_PHYID013603 CID_12310665 10-Hydroxycodeine 10-hydroxycodeine CID_12310665 LG15ICI5H5 SCHEMBL918542 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2O)[C@@H]4C=C[C@@H]1O)C COcccccc6O[C@@H][C@]5CCN[C@H]C%11O))[C@@H]6C=C[C@@H]%10O))))))C InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1 ZDGQZOCAKDGPRA-NMDMOAIDSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 cOC;CN(C)C;CO;CC=CC IMPPAT3_PHYID013604 CID_9926820 Hydroxycodeinone 14-hydroxycodeinone CID_9926820 ZINC000014447051 91138F771G SCHEMBL38000 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)C=CC1=O)C COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@]6O)C=CC%10=O))))))C InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 YYCRAERBSFHMPL-XFKAJCMBSA-N CC1CCC2C3CCCC24C1CC1CCCC(C3)C14 OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45 O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5 cOC;CN(C)C;CO;CC=CC(=O)C IMPPAT3_PHYID013605 CID_197011 (4S,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 6-methyl-codeine|6-methylcodeine CID_197011 ZINC000100505989 CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OC CO[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@@H]9NCC%11))C))))ccc6OC InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13-,15-,18-,19-/m0/s1 HGPQAWTZLJXCTC-QBQAKCNGSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 COC;CC=CC;cOC;CN(C)C IMPPAT3_PHYID013606 CID_344234 Benzo[c]phenanthridine benzo (c) phenanthridine CID_344234 ZINC000001593776 SCHEMBL241747 c1ccc2c(c1)cnc1c2ccc2c1cccc2 cccccc6)cncc6cccc6cccc6 InChI=1S/C17H11N/c1-4-8-15-12(5-1)9-10-16-14-7-3-2-6-13(14)11-18-17(15)16/h1-11H XPDJLGHACUMTKU-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CNC1C3CCCCC3CCC21 c1ccc2c(c1)cnc1c3ccccc3ccc21 cnc IMPPAT3_PHYID013607 CID_101016063 bismorphine A bismorphine a CID_101016063 ZINC000255203127 CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1c1cc(O)c2c3c1C[C@H]1N(C)CC[C@@]43[C@H]1C=C[C@@H]([C@@H]4O2)O)O CNCC[C@][C@@H][C@H]6Ccc6cO[C@H]9[C@H]C=C%11))O))))ccc6cccO)ccc6C[C@H]NC)CC[C@]8[C@H]6C=C[C@@H][C@@H]6O%15))O)))))))))))))))))))O InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1 CPYIEKQJQMBWIB-SQILNHJXSA-N C1CC2CC3CCC(C4CCC5CC6CCCC7C8CCCC67C5C4C8)C4CC5CCCC2(C5C1)C34 C1CC2OC3CCC(C4CCC5OC6CCCC7C8CC4C5C67CCN8)C4CC5NCCC2(C5C1)C34 C1=CC2C3Cc4c(-c5ccc6c7c5CC5NCCC78C(CC=CC58)O6)ccc5c4C2(CCN3)C(C1)O5 CN(C)C;CC=CC;cOC;CO;cO IMPPAT3_PHYID013608 CID_10907908 bismorphine B bismorphine b CID_10907908 ZINC000137030325 CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C)O CNCC[C@][C@@H][C@H]6Ccc6cO[C@H]9[C@H]C=C%11))O))))ccc6Occcccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))C))))))))))))))))O InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 NPUAGQSOGDMMPN-GVXQIZHASA-N C1CC2CC3CCC(CC4CCC5CC6CCCC78C(CCCC67)CC4C58)C4CC5CCCC2(C5C1)C34 C1CC2OC3CCC(OC4CCC5CC6NCCC78C(CCCC67)OC4C58)C4CC5NCCC2(C5C1)C34 C1=CC2C3Cc4c(Oc5ccc6c7c5OC5CC=CC8C(C6)NCCC758)ccc5c4C2(CCN3)C(C1)O5 CN(C)C;CC=CC;CO;cO;cOC;cOc IMPPAT3_PHYID013609 CID_5459910 Codeinone codeinone|codeinone CID_5459910 CHEMBL257627 CHEBI:18399 ZINC000004097036 22B5AW0ANN SCHEMBL100655 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=O)C COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=CC%10=O))))))C InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 XYYVYLMBEZUESM-CMKMFDCUSA-N CC1CCC2C3CCCC24C1CC1CCCC(C3)C14 OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45 O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5 cOC;CN(C)C;CC=CC(=O)C IMPPAT3_PHYID013610 CAS_64191-02-2 Dihydroprotopine dihydroprotopine CN1CCc2cc3OCOc3cc2C(Cc2c(C1)c1OCOc1cc2)O CNCCcccOCOc5cc9CCccC%17)cOCOc5cc9))))))))))O InChI=1S/C20H21NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8,16,22H,4-6,9-11H2,1H3 VVKPTQWGSHLYGL-UHFFFAOYSA-N C1CC2CC3CCCCC4C(CCC3CC2C1)CCC1CCCC14 C1CC2CC3OCOC3CC2CCC2CCC3OCOC3C2CN1 c1cc2c(c3c1CCc1cc4c(cc1CCNC3)OCO4)OCO2 CN(C)C;c1cOCO1;CO IMPPAT3_PHYID013611 CID_262535 dl-Narcotine gnoscopine|gnoscopine CID_262535 CHEBI:94697 ZINC000019418979 Z4241U523E COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 COcccccc6OC)))C=O)O[C@H]5[C@H]NC)CCcc6cOC))ccc6)OCO5 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1 AKNNEGZIBPJZJG-ZWKOTPCHSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 cOC;cC(=O)OC;CN(C)C;c1cOCO1 IMPPAT3_PHYID013612 CID_443040 N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide imide CID_443040 CHEMBL2289026 CHEBI:5877 ZINC000000900641 O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCCC2 O=CC=CC=O)N5cccccc6))Br)))))))CCCC6 InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2 DEMFUFJSZCRLRV-UHFFFAOYSA-N CC1C2CCCCC2C(C)C1C1CCCCC1 OC1C2CCCCC2C(O)N1C1CCCCC1 O=C1C2=C(CCCC2)C(=O)N1c1ccccc1 cN1C(=O)C(=C(C)C1=O)C;cBr IMPPAT3_PHYID013613 CID_68437 Meconin meconin|meconine CID_68437 CHEMBL1333869 CHEBI:173937 ZINC000000161294 MK5R222CG0 SCHEMBL698750 MolPort-001-822-927 COc1c(OC)ccc2c1C(=O)OC2 COccOC))cccc6C=O)OC5 InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3 ORFFGRQMMWVHIB-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCc2ccccc21 cOC;cC(=O)OC IMPPAT3_PHYID013614 CID_5462508 Normorphine normorphine CID_5462508 CHEMBL1227 CHEBI:7633 ZINC000004102208 XUI1Y24IMI SCHEMBL26387 O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O O[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@H]9NCC%11)))))ccc6O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1 ONBWJWYUHXVEJS-ZTYRTETDSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 CO;CC=CC;cOC;CNC;cO IMPPAT3_PHYID013615 CID_5320347 Oxynarcotine nornarceine CID_5320347 ZINC000014612405 SCHEMBL11790808 CNCCc1cc2OCOc2c(c1CC(=O)c1ccc(c(c1C(=O)O)OC)OC)OC CNCCcccOCOc5cc9CC=O)cccccc6C=O)O)))OC)))OC)))))))))OC InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26) GLKPKUBRBLNOSC-UHFFFAOYSA-N CC(CC1CCC2CCCC2C1)C1CCCCC1 OC(CC1CCC2OCOC2C1)C1CCCCC1 O=C(Cc1ccc2c(c1)OCO2)c1ccccc1 CNC;c1cOCO1;cC(C)=O;cC(=O)O;cOC IMPPAT3_PHYID013616 CID_234570 Pseudomorphine oxydimorphine CID_234570 CHEBI:169477 CN1CCC23C4C1Cc1c3c(OC2C(C=C4)O)c(c(c1)c1cc2CC3N(C)CCC45c2c(c1O)OC4C(O)C=CC35)O CNCCCCC6Ccc6cOC9CC=C%11))O))))ccc6)cccCCNC)CCCc8cc%12O))OC5CO)C=CC%139))))))))))))))))))O InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3 FOJYFDFNGPRXDR-UHFFFAOYSA-N C1CC2CC3CC(C4CC5CC6CCCC78C(CCCC67)CC(C4)C58)CC4CC5CCCC2(C5C1)C43 C1CC2OC3CC(C4CC5CC6NCCC78C(CCCC67)OC(C4)C58)CC4CC5NCCC2(C5C1)C43 C1=CC2C3Cc4cc(-c5cc6c7c(c5)OC5CC=CC8C(C6)NCCC758)cc5c4C2(CCN3)C(C1)O5 CN(C)C;cO;cOC;CO;CC=CC IMPPAT3_PHYID013617 CAS_18783-43-2 Pacodine pacodine COc1ccc(cc1OC)Cc1nccc2c1cc(O)c(c2)OC COcccccc6OC))))Ccncccc6ccO)cc6)OC InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 NEXPZDQERRBPSM-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cOC;cnc;cO IMPPAT3_PHYID013618 CID_167736 Palaudine palaudine CID_167736 CHEBI:175148 ZINC000005141262 COc1ccc(cc1O)Cc1nccc2c1cc(OC)c(c2)OC COcccccc6O)))Ccncccc6ccOC))cc6)OC InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 MTJSWIPYMFUEPW-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cOC;cO;cnc IMPPAT3_PHYID013619 CID_96932 Papaveraldine papaveraldine CID_96932 CHEMBL205040 CHEBI:174754 ZINC000001609699 L8825LX0F5 SCHEMBL679695 MolPort-000-881-407 COc1ccc(cc1OC)C(=O)c1nccc2c1cc(OC)c(c2)OC COcccccc6OC))))C=O)cncccc6ccOC))cc6)OC InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 QJTBIAMBPGGIGI-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCC2CCCCC21 OC(C1CCCCC1)C1NCCC2CCCCC21 O=C(c1ccccc1)c1nccc2ccccc12 cOC;cC(c)=O;cnc IMPPAT3_PHYID013620 CID_5486608 gamma-Isomorphine pseudomorphine CID_5486608 QSF4R6CR12 O[C@H]1C=C[C@H]2[C@]34[C@@H]1[C@@H](Cc1c4c(O2)c(cc1)O)N(C)CC3 O[C@H]C=C[C@H][C@@][C@@H]6[C@@H]Ccc6cO9)ccc6))O))))))NC)CC6 InChI=1S/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11+,13+,15-,17-/m1/s1 NJMOXXXFTFWKLU-ZKRLBSCHSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CCNC(C4)C3C1 CO;CC=CC;cOC;cO;CN(C)C IMPPAT3_PHYID013621 CID_5459879 Sedoheptulose sedoheptulose CID_5459879 CHEBI:16802 ZINC000008579422 40A0W1XJ6X SCHEMBL119427 OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O OC[C@H][C@H][C@H][C@@H]C=O)CO)))O))O))O))O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 HSNZZMHEPUFJNZ-SHUUEZRQSA-N CO;CC(C)=O IMPPAT3_PHYID013622 CID_100999616 trans-10-Hydroxythebaine 16-hydroxythebaine CID_100999616 COC1=CC=C2[C@@]34[C@H]1Oc1c4c([C@@H]([C@H]2N(CC3)C)O)ccc1OC COC=CC=C[C@][C@H]6Occ5c[C@@H][C@H]9NCC%11))C)))O))ccc6OC InChI=1S/C19H21NO4/c1-20-9-8-19-11-5-7-13(23-3)18(19)24-17-12(22-2)6-4-10(14(17)19)16(21)15(11)20/h4-7,15-16,18,21H,8-9H2,1-3H3/t15-,16-,18-,19-/m0/s1 VECPGQUFCGCGNG-CAMMJAKZSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 COC1=CC=C(C)CC1;cOC;CN(C)C;CO IMPPAT3_PHYID013623 CID_11372950 (3S)-7-hydroxy-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 5'-o-demethylnarcotine CID_11372950 CHEMBL224797 SCHEMBL15656749 COc1c2c(CCN([C@H]2[C@H]2OC(=O)c3c2ccc(c3O)OC)C)cc2c1OCO2 COcccCCN[C@H]6[C@H]OC=O)cc5cccc6O))OC)))))))))))C))))ccc6OCO5 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)16(22)18-11-4-5-12(25-2)17(23)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1 ICGJAAVPMLXDHF-AEFFLSMTSA-N CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 cOC;CN(C)C;cC(=O)OC;cO;c1cOCO1 IMPPAT3_PHYID013624 CID_131751339 13-Oxocryptopine 13-oxocryptopine CID_131751339 ZINC000013411454 COc1cc2c(cc1OC)CCN(C)Cc1c(C(=O)C2=O)ccc2c1OCO2 COcccccc6OC))))CCNC)CccC=O)C%10=O)))cccc6OCO5 InChI=1S/C21H21NO6/c1-22-7-6-12-8-17(25-2)18(26-3)9-14(12)20(24)19(23)13-4-5-16-21(15(13)10-22)28-11-27-16/h4-5,8-9H,6-7,10-11H2,1-3H3 UFCVPEFVGGMGSE-UHFFFAOYSA-N CC1C(C)C2CCC3CCCC3C2CCCCC2CCCCC21 OC1C(O)C2CCC3OCOC3C2CNCCC2CCCCC21 O=C1C(=O)c2ccc3c(c2CNCCc2ccccc21)OCO3 cOC;CN(C)C;cC(=O)C(=O)c;c1cOCO1 IMPPAT3_PHYID013625 CID_290988 4,5-Dimethoxyphthalic acid di-me ether-4,5-dihydroxy-1,2-benzenedicarboxylic acid|m-hemipinic acid CID_290988 CHEBI:174164 ZINC000001570047 SCHEMBL1417516 MolPort-000-882-196 COc1cc(C(=O)O)c(cc1OC)C(=O)O COcccC=O)O))ccc6OC))))C=O)O InChI=1S/C10H10O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) SKBDLRWFSRLIPP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)O IMPPAT3_PHYID013626 CID_129687293 (-)-1-Cyclohexyl-4-tricosanol (-)-1-cyclohexyl-4-tricosanol CID_129687293 CCCCCCCCCCCCCCCCCCCC(CCCC1CCCCC1)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCC6)))))))))O InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3 NOUDABILYBTVKT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID013627 CID_5459241 Narceine imide (z)-narceine imide|narceine imide CID_5459241 CHEMBL1979699 ZINC000005851338 COc1c(/C=C/2\NC(=O)c3c2ccc(c3OC)OC)c(CCN(C)C)cc2c1OCO2 COcc/C=C\NC=O)cc\5cccc6OC)))OC)))))))))))cCCNC)C))))ccc6OCO5 InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11- FNVOXTXQQPJYRS-WJDWOHSUSA-N CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 OC1NC(CC2CCC3OCOC3C2)C2CCCCC12 O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccccc21 cOC;c/C=C1/ccC(=O)N1;CN(C)C;c1cOCO1 IMPPAT3_PHYID013628 CID_555644 2-(2-Furanyl)-3-methyl-2-butenal 2-(2-furanyl)-3-methyl-2-butenal CID_555644 O=CC(=C(C)C)c1ccco1 O=CC=CC)C))cccco5 InChI=1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3 JWRBBXQUYVJOLN-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(C=O)=C(C)C;coc IMPPAT3_PHYID013629 CID_3646 Hydrocotarnine hydrocotarnine CID_3646 CHEMBL1606295 CHEBI:92664 ZINC000000402960 G22L6JNE61 SCHEMBL680035 MolPort-002-513-159 COc1c2CN(C)CCc2cc2c1OCO2 COccCNC)CCc6ccc%10OCO5 InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 XXANNZJIZQTCBP-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CC2CC3OCOC3CC2CN1 c1c2c(cc3c1OCO3)CNCC2 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID013630 CID_78385284 N-Methyl-14-O-demethylepiporphyroxine n-methyl-14-o-demethylepiporphyroxine CID_78385284 CHEBI:175773 COc1cc2CCN(C3C(c2cc1O)OC(O)c1c3ccc2c1OCO2)C COcccCCNCCc7cc%11O))))OCO)cc6cccc6OCO5)))))))))))))C InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3 DPRSKEMBOBQDJV-UHFFFAOYSA-N C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 cOC;CN(C)C;cO;cC(O)OC;c1cOCO1 IMPPAT3_PHYID013631 CID_16048621 3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol salutaridinol CID_16048621 CHEBI:26600 COC1=C[C@@]23CCN([C@@H](C2=CC1O)Cc1c3c(O)c(cc1)OC)C COC=C[C@@]CCN[C@@H]C6=CC%10O))))Ccc8cO)ccc6))OC))))))))C InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1 LLSADFZHWMEBHH-QWYDSHIESA-N C1CCC2C(C1)CC1CCCC23CCCCC13 C1CCC2C(C1)CC1NCCC23CCCCC13 C1=CC23CCNC(Cc4ccccc42)C3=CC1 COC(=CC)C;CN(C)C;CC=C(C)C;CO;cO;cOC IMPPAT3_PHYID013632 CID_15450568 Thebaine N-oxide thebaine-n-oxide CID_15450568 ZINC000034558702 COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)([O-])C)ccc1OC COC=CC=C[C@][C@H]6Occ5cC[C@H]9[N+]CC%11))[O-])C))))ccc6OC InChI=1S/C19H21NO4/c1-20(21)9-8-19-12-5-7-15(23-3)18(19)24-17-14(22-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+,20?/m1/s1 PMXUJDPQAVEYII-CMUWLYKVSA-N C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 C1=CC2Oc3cccc4c3C23CC[NH2+]C(C4)C3=C1 COC1=CC=C(C)CC1;cOC;C[N+](C)([O-])C IMPPAT3_PHYID013633 CID_5418 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline tetrahydropapaverine CID_5418 CHEMBL160919 SCHEMBL1076975 COc1cc(ccc1OC)CC1NCCc2c1cc(OC)c(c2)OC COcccccc6OC)))))CCNCCcc6ccOC))cc6)OC InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 YXWQTVWJNHKSCC-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2NCCc3ccccc32)cc1 cOC;CNC IMPPAT3_PHYID013634 CID_21592246 Cyclolaudenone cyclolaudenone|cyclolaudenone CID_21592246 ZINC000013548721 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))C))))C InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,28+,29-,30+,31-/m0/s1 HCUKNXBLSIDEJS-RUCUJZTOSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(=O)C;C=C(C)C IMPPAT3_PHYID013635 CID_44259626 Isorhynchospermin isorhynchospermin|Isorhynchospermin CID_44259626 ZINC000014648325 COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1CC=C(C)C)O)O COcccoccccccc6)O))OC))))))cc=O)c6cc%10CC=CC)C)))))O))))O InChI=1S/C22H22O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3 VADQDPHFUHJWBE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O;CC=C(C)C IMPPAT3_PHYID013636 CID_101606411 Flindissone flindissone|Flindissone CID_101606411 CC(C[C@H]1O[C@H]([C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C CCC[C@H]O[C@H][C@@H]C5)[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))))O)))))C InChI=1S/C30H48O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,18-22,24,26,32H,9-17H2,1-7H3/t19-,20+,21+,22+,24+,26-,28-,29+,30-/m1/s1 LPZXAKDSGFXDBG-SETACZCPSA-N CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC2C2CCOC2)C1 CO[C@@H](O)C;CC=C(C)C;CC(=O)C IMPPAT3_PHYID013637 CID_88425666 p-Menth-3-en-9-al p-menth-3-en-9-al CID_88425666 CHEBI:171926 SCHEMBL9188325 O=CC(C1=CCC(CC1)C)C O=CCC=CCCCC6))C)))))C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h5,7-9H,3-4,6H2,1-2H3 SPXGCTAVKRKSKR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID013638 CID_92119 Ambrosin ambrosin CID_92119 CHEMBL115843 CHEBI:2629 QE9HO4LN0U SCHEMBL3463663 C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C C[C@H]CC[C@@H][C@H][C@][C@H]7C=CC5=O)))))C))OC=O)C5=C InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 IFXGCKRDLITNAU-JHSUYXJUSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1C=CC(=O)C12 O=C1C=CCC1;C=C1CCOC1=O IMPPAT3_PHYID013639 CHEMSPIDER_10142604 Pariphyllin Pariphyllin OC[C@H]1O[C@@H](O[C@H]2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@H]([C@H]1O)O)CO)O OC[C@H]O[C@@H]O[C@H]CCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@H][C@H]5O))O))CO)))))))O InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19?,20?,21-,23+,24?,25?,26?,27?,28+,29-,30?,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42?,43?,44?/m1/s1 LWNOIQJAJMHMSM-HBAQUXISSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCC2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCO2)OC1 C1=C2CC(OC3CC(OC4CCCO4)C(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID013640 CID_12314056 Pennogenin pennogenin|Pennogenin CID_12314056 CHEBI:71824 ZINC000096086590 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 SYYHBUHOUUETMI-WJOMMTHPSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CO;CC=C(C)C IMPPAT3_PHYID013641 CID_71571451 Polyphyllin-I polyphyllin a|polyphyllin-a|Polyphyllin A CID_71571451 OC[C@H]1OC(OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H](C1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]OCOCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H]C6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23?,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37?,38-,39+,40+,41?,42+,43+,44-/m1/s1 LRRDDWMXYOSKIC-IYGSDECOSA-N C1CCC(CC2CC(CC3CCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCC(OC4CCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID013642 CID_102594502 Polyphyllinf(RG) polyphyllin f|polyphyllin-f|Polyphyllin F CID_102594502 OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@]4(O5)CC[C@H](CO4)C)C)C3)C)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-47-41(61)38(58)35(55)31(18-52)67-47)43(69-46-40(60)37(57)34(54)23(4)64-46)42(24(5)65-48)68-45-39(59)36(56)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-/m1/s1 PLDYAXVZGBUCAG-JAPCNKQPSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2CC2CCCCC2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)C(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013643 CID_102004425 (3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol polyphyllin g|Polyphyllin G CID_102004425 MolPort-039-052-307 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@@H][C@H][C@@H]5O))O))CO)))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-47/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46?,47+,48-,49+,50+,51-/m1/s1 GJHYVTIBXQFLKG-LFCIMBHQSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;COC(C)OC IMPPAT3_PHYID013644 CID_101615586 Polyphyllin H polyphyllin h|polyphyllin-h|Polyphyllin H CID_101615586 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@]5O)[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1 DEUSODBYLVUUQI-CRUCUECZSA-N C1CCC(CC2CC(CC3CCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCC(OC4CCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013645 CAS_57282-82-3 Pariphyllin A pariphyllin a|pariphyllin-a OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4C3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-41(62)44(71-45-38(59)36(57)33(54)22(3)64-45)42(31(18-53)68-48)69-47-40(61)43(34(55)23(4)65-47)70-46-39(60)37(58)35(56)30(17-52)67-46/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29?,30-,31-,32?,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1 UCLYDZZDXSUIMC-ZJCGWLJCSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)C2)CC1 C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)C2)OC1 C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CC(OC5CCCCO5)CCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@](C)(C)OC IMPPAT3_PHYID013646 CAS_57282-83-4 Pariphyllin-b pariphyllin-b OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4C3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O InChI=1S/C50H80O21/c1-20-8-13-50(62-19-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)64-47-40(61)43(70-44-37(58)35(56)30(17-52)66-44)41(31(18-53)67-47)68-46-39(60)42(33(54)22(3)63-46)69-45-38(59)36(57)34(55)29(16-51)65-45/h6,20-22,24-47,51-61H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28?,29-,30+,31-,32?,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-/m1/s1 QOUZNYAFCPXBAC-PTDSFQFESA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCC3)C2)CC1 C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCO3)C2)OC1 C1=C2CC(OC3CC(OC4CCCO4)C(OC4CC(OC5CCCCO5)CCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@](C)(C)OC IMPPAT3_PHYID013647 CID_102594501 (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol polyphyllin e|polyphyllin-e|Polyphyllin E CID_102594501 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@@H]6O))O))O)))))))O InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51-/m1/s1 SPDRGXNPOLRBGD-FJEXMOKFSA-N C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCCC2)CC1 C1CCC(OC2CC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OCC2OC2OCCCC2OC2CCCCO2)OC1 C1=C2CC(OC3CC(OC4CCCCO4)C(OC4OCCCC4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013648 CID_44429637 Polyphyllin C polyphyllin c|polyphyllin-c|Polyphyllin C CID_44429637 CHEMBL395646 ZINC000253665910 MolPort-020-005-889 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1 OJCPWEBMROBPTK-GTCMQMDYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 C1=C2CC(OC3CC(OC4CCCCO4)CCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013649 CID_102004426 (3R,4R,5R,6S)-2-[(2R,3R,4R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol polyphyllin d CID_102004426 MolPort-039-052-305 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)C([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))C[C@H][C@@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36?,37-,38-,39?,40+,41-,42+,43+,44-/m1/s1 AWKXNOOUWFJCMU-QXPPBLGMSA-N C1CCC(CC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCC2)CC1 C1CCC(OC2CC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OCC2OC2CCCO2)OC1 C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;C[C@H](OC)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](C)OC;COC(C)OC IMPPAT3_PHYID013650 CID_11827970 Disogluside trillin CID_11827970 CHEMBL395414 CHEBI:74020 ZINC000008214547 8KI671F2NS SCHEMBL2734312 MolPort-005-932-882 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 WXMARHKAXWRNDM-GAMIEDRGSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID013651 CID_44258308 8-D-Glucopyranosyl-7,3',4'-trihydroxy-5-methoxyflavone parkinsonin a|Parkinsonin A CID_44258308 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)OC OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6)O))O)))))))))OC InChI=1S/C22H22O11/c1-31-14-6-12(27)17(22-20(30)19(29)18(28)15(7-23)33-22)21-16(14)11(26)5-13(32-21)8-2-3-9(24)10(25)4-8/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15?,18-,19+,20?,22+/m1/s1 CEZSSSKWSMJSKP-OEMYLOCWSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cOC IMPPAT3_PHYID013652 CID_44258398 Parkinsonin B parkinsonin b|Parkinsonin B CID_44258398 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)OC OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6)O))O)))))))))OC InChI=1S/C23H24O11/c1-31-14-7-15(32-2)18(23-21(30)20(29)19(28)16(8-24)34-23)22-17(14)12(27)6-13(33-22)9-3-4-10(25)11(26)5-9/h3-7,16,19-21,23-26,28-30H,8H2,1-2H3/t16?,19-,20+,21?,23+/m1/s1 DJWKORMQTKXUAX-FROFXIEOSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;cOC;COC;coc;c=O;cO IMPPAT3_PHYID013653 CID_44258386 6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one pilloin 6-c-β-d-glucoside CID_44258386 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)OC OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)O))OC InChI=1S/C23H24O11/c1-31-12-4-3-9(5-10(12)25)13-6-11(26)17-15(33-13)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16?,19-,21+,22?,23+/m1/s1 AADKXIMJEZKHCG-CBIHESCMSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cOC;COC;cO;c=O;coc IMPPAT3_PHYID013654 CAS_28625-39-0 Dihydroisoparthenin dihydroisoparthenin O=C1O[C@@H]2C(=C1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C O=CO[C@@H]C=C5C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,12,18H,4-7H2,1-3H3/t8-,12+,14-,15+/m0/s1 AEVZZALQJYKVBB-VLBDWWMKSA-N CC1CC2CCCC3CCC(C)C3C2C1 OC1CC2CCCC3CCC(O)C3C2O1 O=C1C=C2CCCC3CCC(=O)C3C2O1 CC1=C(C)C(=O)OC1;CC(=O)C;CO IMPPAT3_PHYID013655 CID_14165782 Hysterin hysterin CID_14165782 ZINC000169651224 OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CC[C@@H]3OC(=O)C)C)OC(=O)C2=C OC[C@H]CC[C@@H][C@H][C@][C@H]7CC[C@@H]5OC=O)C)))))))C))OC=O)C5=C InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15-,17+/m1/s1 PZYPCUKIIHXLCC-TXYIGXEZSA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCCC1CCCC12 CO;CC(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID013656 CID_14680171 9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione parsonsianine CID_14680171 CCC1(O)C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)OC1C)O)(O)C(C)C CCCO)C=O)OCC=CCNC5CCC5))OC=O)CCC=O)OC%17C))))O))O)CC)C InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3 SAPQZIXQNLIRLW-UHFFFAOYSA-N CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID013657 CID_15060933 Parsonsine parsonsine|Parsonsine CID_15060933 CHEBI:7937 ZINC000056871323 249CZA0134 O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3 O=CO[C@H]C)[C@@]O)CC)C))C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@]C%17)O)CC)C)))))CC5 InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1 MPPSDVYCCOJJIB-QCNRXRGQSA-N CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 CC(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID013658 CID_157017 (1R,19R)-4,5,9-Trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione Spiracine CID_157017 CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C CCCCO)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCOC=O)C%17O))))C))O)CC)C)))))))))))))))O)C InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3/t13?,15-,16-,17?,21?,22?,23?/m1/s1 ZMTPMWQLYFVWSP-YHWJFGDTSA-N CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 CO;CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C IMPPAT3_PHYID013659 CID_3086069 Spiraline spiraline|Spiraline CID_3086069 ZINC000135892132 E19XR233QA O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3 O=CO[C@H]C)[C@@]O)CC)C))C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@][C@H]%17O))O)CC)C)))))CC5 InChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17+,21+,22-/m1/s1 SHUMEODPCRJUBC-JLWRCLLRSA-N CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 COC(=O)C;CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID013660 CID_157016 (1R,19R)-4-butan-2-yl-4,5,9-trihydroxy-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione Spiranine CID_157016 CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)C CCCCO)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCOC=O)C%17O))))C))O)CC)C)))))))))))))))C InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3/t13?,14?,16-,17-,18?,22?,23?/m1/s1 LYCHAEUHBIADIF-YTOCNCTHSA-N CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 CO;CC(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C IMPPAT3_PHYID013661 CID_174868 Tetraneurin A tetraneurin a|Tetraneurin A CID_174868 CHEMBL374816 CHEBI:9498 CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C CC=O)OC[C@H]CC[C@@H][C@H][C@][C@@]7O)CCC5=O)))))C))OC=O)C5=C InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 DKYQYDPTWYXAFT-BEANVFONSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1CCC(=O)C12 COC(C)=O;CO;CC(=O)C;C=C1CCOC1=O IMPPAT3_PHYID013662 CID_257278 Coronopilin coronopilin|coronopilin CID_257278 CHEMBL248564 CHEBI:3888 ZINC000004026171 SCHEMBL8422737 O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 GEUJJEYGSRWXPC-JISBIHODSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1CCC(=O)C12 C=C1CCOC1=O;CC(=O)C;CO IMPPAT3_PHYID013663 CID_10499 Hymenin hymenin|parthenin|parthenicin|Parthenin|parthenin (parthenecin) CID_10499 CHEMBL312004 O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@@]1([C@@]2(C)C(=O)C=C1)O)C O=CO[C@@H][C@H]C5=C))CC[C@@H][C@@][C@@]7C)C=O)C=C5))))O))C InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1 LLQCRTZROWMVOL-DYDIJXKYSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1C=CC(=O)C12 C=C1CCOC1=O;O=C1C=CCC1;CO IMPPAT3_PHYID013664 CID_13967192 2beta-Hydroxycoronopilin 2beta-hydroxycoronopilin CID_13967192 CHEMBL561084 ZINC000031821160 O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C[C@H]1O)O)C O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)C[C@H]5O)))))O))C InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9,11-12,17,19H,2,4-6H2,1,3H3/t7-,9-,11+,12+,14-,15-/m0/s1 YAPWFHYBVVSYKK-PUUYIXGTSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1CCC(=O)C12 C=C1CCOC1=O;CC(=O)C;CO IMPPAT3_PHYID013665 CID_102176995 8beta-Hydroxycoronopilin 8β-hydroxycoronopilin|8β-hydroxycoronopilin|8beta-hydroxycoronopilin CID_102176995 O[C@@H]1C[C@@]2([C@](C1=O)(C)[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@H]2C)O O[C@@H]C[C@@][C@]C5=O))C)[C@@H]OC=O)C=C)[C@@H]5CC[C@@H]%10C))))))))))O InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)11(17)10(16)6-15(7,14)19/h7,9-10,12,16,19H,2,4-6H2,1,3H3/t7-,9-,10+,12+,14-,15+/m0/s1 GTJROBKZCHTNPV-KSWRHCHDSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1CCC(=O)C12 CO;CC(=O)C;C=C1CCOC1=O IMPPAT3_PHYID013666 CID_13856913 Isoguaiene isoguaiene|Isoguaiene CID_13856913 ZINC000085826915 C[C@@H]1CCC(=CC2=C(CC[C@H]12)C)C(C)C C[C@@H]CCC=CC=CCC[C@H]%105)))C))))CC)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3/t11-,14-/m1/s1 HLXDFKWNOTZIEI-BXUZGUMPSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CC2=CCCC2CCC1 CC(C)=CC(=C(C)C)C IMPPAT3_PHYID013667 CID_148856 3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone quercetagetin-3,7-dimethyl-ether CID_148856 CHEMBL485677 CHEBI:27767 ZINC000000902099 SCHEMBL2928366 COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1O)O)OC COcccoccccccc6)O))O)))))cc=O)c6cc%10O))O))))OC InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 WGWGXVOAFMLMJZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID013668 CID_88590 Hymenolin dihydroparthenin CID_88590 CHEMBL519097 O=C1O[C@@H]2[C@H]([C@H]1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C O=CO[C@@H][C@H][C@H]5C))CC[C@@H][C@][C@@]7C)C=O)C=C5))))O))C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9+,10-,12+,14-,15+/m0/s1 OYBKYXUMZIXQDT-JWXRIFBJSA-N CC1CC2CCCC3CCC(C)C3C2C1 OC1CC2CCCC3CCC(O)C3C2O1 O=C1CC2CCCC3C=CC(=O)C3C2O1 COC(=O)C;O=C1C=CCC1;CO IMPPAT3_PHYID013669 CID_5369483 (6E,8E)-4,6,8-Megastigmatriene (6e,8e)-4,6,8-megastigmatriene CID_5369483 C/C=C/C=C/1\C(=CCCC1(C)C)C C/C=C/C=C\C=CCCC\6C)C)))))C InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+ BYDQKMZEOZVIJM-HFACTSAFSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 CC=C(C)/C(=C\C=C\C)C IMPPAT3_PHYID013670 CID_108765 3-(Acetylthio)-2-methylfuran 2-methyl-3-furanthiol acetate CID_108765 CHEBI:173663 ZINC000002382899 7277JEE7AF SCHEMBL921135 CC(=O)Sc1ccoc1C CC=O)Scccoc5C InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3 PQFIBPDAGFGLBY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cSC(C)=O;coc IMPPAT3_PHYID013671 CID_101010 2-Methyl-4-propyl-1,3-oxathiane 2-methyl-4-propyl-1,3-oxathiane CID_101010 CHEMBL3183970 CHEBI:87335 SCHEMBL238101 MolPort-003-960-142 CCCC1CCOC(S1)C CCCCCCOCS6)C InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 GKGOLPMYJJXRGD-UHFFFAOYSA-N C1CCCCC1 C1COCSC1 C1COCSC1 COC(C)SC IMPPAT3_PHYID013672 CID_22382 Harmine, hydrochloride, dihydrate 7-methoxy-1-methyl-beta-carboline CID_22382 CHEMBL1593867 T89I34ODAA SCHEMBL1469013 COc1ccc2-c3c([NH2+]c2c1)c(C)ncc3.[Cl-] COcccc-cc[NH2+]c5c9)))cC)ncc6.[Cl-] InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-7,15H,1-2H3;1H VNPLYCKZIUTKJM-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[NH2+]c1cnccc1-2 c[NH2+]c;cOC;cnc;[Cl-] IMPPAT3_PHYID013673 CHEMSPIDER_4937672 Edulan I edulan i|Edulan I C[C@H]1CC=C2[C@@](O1)(C)C=CCC2(C)C C[C@H]CC=C[C@@]O6)C)C=CCC6C)C InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m0/s1 HUXGOQHTDHIKSS-GXFFZTMASA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=CC2OCCC=C2CC1 CC=C(C)C;COC;CC=CC IMPPAT3_PHYID013674 CID_6432428 Edulan II edulan ii|edulan iis|Edulan II CID_6432428 C[C@H]1CC=C2[C@](O1)(C)C=CCC2(C)C C[C@H]CC=C[C@]O6)C)C=CCC6C)C InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13-/m0/s1 HUXGOQHTDHIKSS-GWCFXTLKSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=CC2OCCC=C2CC1 CC=C(C)C;COC;CC=CC IMPPAT3_PHYID013675 CID_21159448 Ethyl (Z)-4,7-octadienoate et ester-(z)-4,7-octadienoic acid CID_21159448 ZINC000038633280 VD2YQW659E SCHEMBL18339360 CCOC(=O)CC/C=C\CC=C CCOC=O)CC/C=C\CC=C InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6- LNOWXPKCCJROHI-SREVYHEPSA-N COC(C)=O;C/C=C\C;C=CC IMPPAT3_PHYID013676 CID_69175 2,4-Dimethoxybenzaldehyde 2,4-dimethoxybenzaldehyde CID_69175 CHEMBL234216 ZINC000000157150 MM3U32AQ5F SCHEMBL96291 MolPort-000-145-932 COc1cc(OC)ccc1C=O COcccOC))ccc6C=O InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3 LWRSYTXEQUUTKW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=O IMPPAT3_PHYID013677 CID_131751883 Quadranguloside quadranguloside CID_131751883 OCC1OC(OCC2OC(OC/C(=C\CCC(C3CCC4(C3(C)CCC35C4CCC4C5(C3)CCC(C4(C)C)OC3OC(COC4OC(CO)C(C(C4O)O)O)C(C(C3O)O)O)C)CO)/C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOC/C=C\CCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))C)))))CO))))))/C))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7- LDXZNQGPXSJOLI-VAPIAZESSA-N C(CCCC1CCCC(CCC2CCCCC2)C1)CCCC1CCC2C1CCC13CC14CCC(CC1CCCC(CCC5CCCCC5)C1)CC4CCC23 C(CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23)CCOC1CCCC(COC2CCCCO2)O1 C(=CCOC1CCCC(COC2CCCCO2)O1)CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23 CO;COC(OC)C;C/C=C(\C)C;COC(C)OC IMPPAT3_PHYID013678 CID_184135 Epivolkenin passicoriacin CID_184135 ZINC000005157172 OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@@H](C2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=C[C@@H]C5)O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12+/m0/s1 JRCWYCAEAZEYNW-MEPLYZCMSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC#N;CC=CC IMPPAT3_PHYID013679 CID_184130 Passisuberosin passisuberosin CID_184130 OC[C@H]1O[C@@H](OC2(C#N)CC(C3C2O3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC#N))CCCC5O3)))O)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4?,5-,6-,7+,8-,9?,10?,11+,12?/m1/s1 CDFHUZRDGPRGDK-LOUUASQKSA-N C1CCC(CC2CCC3CC23)CC1 C1CCC(OC2CCC3OC23)OC1 C1CCC(OC2CCC3OC23)OC1 CO;CO[C@@H](C)OC;CC#N;CC1OC1C IMPPAT3_PHYID013680 CID_14536296 2,3,5-Tri-O-methyl-L-arabinose 2,3,5-tri-o-methyl-l-arabinose CID_14536296 ZINC000238742155 E6ZDU13936 COC[C@@H]([C@@H]([C@H](C=O)OC)OC)O COC[C@@H][C@@H][C@H]C=O))OC)))OC)))O InChI=1S/C8H16O5/c1-11-5-6(10)8(13-3)7(4-9)12-2/h4,6-8,10H,5H2,1-3H3/t6-,7-,8-/m0/s1 IXLOVRRUGOPNHY-FXQIFTODSA-N COC;CC=O;CO IMPPAT3_PHYID013681 CID_119025924 2,3-Di-O-methyl-L-arabinose 2,3-di-o-methyl-l-arabinose CID_119025924 ZINC000238373621 9TX1VTR10G CO[C@H]([C@H](C=O)OC)[C@H](CO)O CO[C@H][C@H]C=O))OC)))[C@H]CO))O InChI=1S/C7H14O5/c1-11-6(4-9)7(12-2)5(10)3-8/h4-8,10H,3H2,1-2H3/t5-,6-,7-/m0/s1 RTNZMCCAPWYVBP-ACZMJKKPSA-N COC;CC=O;CO IMPPAT3_PHYID013682 CID_92852201 2-O-Methyl-L-arabinose 2-o-methyl-l-arabinose CID_92852201 WK8N79Q7ZN CO[C@H]([C@H]([C@H](CO)O)O)C=O CO[C@H][C@H][C@H]CO))O))O))C=O InChI=1S/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5-,6-/m0/s1 ALNDFFUAQIVVPG-ZLUOBGJFSA-N COC;CO;CC=O IMPPAT3_PHYID013683 CAS_81026-61-1 Paulownioside Paulownioside|paulownioside OCC1(O)CCC2C1C(OC=C2)OC1OC(O)(C(O)O)C(C(C1O)O)O OCCO)CCCC5COC=C6)))OCOCO)CO)O))CCC6O))O))O InChI=1S/C15H24O11/c16-5-14(22)3-1-6-2-4-24-11(7(6)14)25-12-9(18)8(17)10(19)15(23,26-12)13(20)21/h2,4,6-13,16-23H,1,3,5H2 HRCBFNSQUDOYRQ-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CC(OC1CCC=CO1)OC(O)(C(O)O)C IMPPAT3_PHYID013684 CID_16251 3,4-Dimethoxyphenol phenol,3,4-dimethoxy|3,4-dimethoxyphenol CID_16251 ZINC000000388573 38B43WCU83 SCHEMBL119396 MolPort-001-784-645 COc1cc(O)ccc1OC COcccO)ccc6OC InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3 SMFFZOQLHYIRDA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID013685 CID_101664499 Tomentoside tomentoside|Tomentoside CID_101664499 ZINC000238754231 OC[C@H]1O[C@@H](O[C@@H]2OC=CC3=CC[C@]([C@@H]23)(C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CC=CC[C@][C@@H]95)C)O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-3,5,8-14,16-20H,4,6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1 CRKMUAHMCAMOAU-AMTOUNBVSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2=CCCC2C(OC2CCCCO2)O1 CO;CC=C1C=CO[C@@H](O[C@@H](C)OC)C1 IMPPAT3_PHYID013686 CID_101297651 Rubusic acid rubusic acid|Rubusic acid CID_101297651 O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@]1(C)CC[C@@]4([C@H](C1=CC3)CC(CC4)(C)C)C(=O)O)(C)CC[C@@H](C2(C)C)O O[C@@H]C[C@@H][C@][C@@H][C@]6C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C=O)O))))))))C)CC[C@@H]C6C)C))O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1 URLUTFGAMDECHO-JUCHRSKOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID013687 CID_123635263 Heptatriacontan-4-one heptatriacontan-4-one CID_123635263 ZINC000085834805 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCC InChI=1S/C37H74O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37(38)35-4-2/h3-36H2,1-2H3 GBFDVFQSYJINRT-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID013688 CID_5461029 Octacosanoate octacosanoate CID_5461029 CHEBI:31002 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1 UTOPWMOLSKOLTQ-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID013689 CID_44258304 Isoetin 5,7-dimethyl ether 2',4,5'-trihydroxy-5,7-dimethoxy flavone CID_44258304 ZINC000014644361 COc1cc(OC)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O)O COcccOC))ccc6)occc6=O)))cccO)ccc6O)))O InChI=1S/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3 WXKGXWMNWILBGO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID013690 CID_101632067 Pedicularioside I pedicularioside i CID_101632067 ZINC000255261058 COc1cc(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)ccc1O COcccCCO[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))ccc6O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-20(38)23(13-18)48-3)53-24(32(33)54-34-29(44)27(42)21(39)14-51-34)15-50-25(40)9-6-17-4-7-19(37)22(12-17)47-2/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1 QKSDWGRVKWJPQJ-DQTDZZOCSA-N CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1CC1CCCCC1 OC(CCC1CCCCC1)OCC1OC(OCCC2CCCCC2)CC(OC2CCCCO2)C1OC1CCCCO1 O=C(C=Cc1ccccc1)OCC1OC(OCCc2ccccc2)CC(OC2CCCCO2)C1OC1CCCCO1 cOC;CO[C@@H](C)OC;c/C=C/C(=O)OC;cO;CO;CO[C@@H](OC)C IMPPAT3_PHYID013691 CID_10955323 Deoxypeganidine deoxypeganidine|deoxypeganidine|Deoxypeganidine CID_10955323 CC(=O)CC1N2CCCC2=Nc2c1cccc2 CC=O)CCNCCCC5=Ncc9cccc6 InChI=1S/C14H16N2O/c1-10(17)9-13-11-5-2-3-6-12(11)15-14-7-4-8-16(13)14/h2-3,5-6,13H,4,7-9H2,1H3 YMTAZHNVFUVLKW-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3CCCN3CC2C1 c1ccc2c(c1)CN1CCCC1=N2 CC(C)=O;cN=C(C)N(C)C IMPPAT3_PHYID013692 CID_442894 Deoxypeganine deoxypeganine|desoxypeganine|deoxypeganine|Deoxypeganine CID_442894 CHEMBL355821 CHEBI:4428 ZINC000000265524 SCHEMBL3387188 MolPort-001-949-689 C1CC2=Nc3c(CN2C1)cccc3 CCC=NccCN6C9)))cccc6 InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 WUFQLZTXIWKION-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3CCCN3CC2C1 c1ccc2c(c1)CN1CCCC1=N2 cN=C(C)N(C)C IMPPAT3_PHYID013693 CID_5312768 9,14-Dihydroxyoctadecanoic acid 9,14-dihydroxyoctadecanoic-acid|9,14-dihydroxyoctadecanoic|octadecanoic acid, 9,14-dihydroxy CID_5312768 SCHEMBL2017784 CCCCC(CCCCC(CCCCCCCC(=O)O)O)O CCCCCCCCCCCCCCCCCC=O)O)))))))))O))))))O InChI=1S/C18H36O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) UHSVJNCEYVVOCB-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013694 CID_135438111 Pegamine Pegamine|pegamine|Pegamine CID_135438111 CHEMBL4210192 ZINC000014507403 Molport-051-648-756 OCCCc1nc2ccccc2c(=O)[nH]1 OCCCcncccccc6c=O)[nH]%10 InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15) PVVTWNMXEHROIA-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCNC2CCCCC12 O=c1[nH]cnc2ccccc12 CO;c=O;cnc;c[nH]c IMPPAT3_PHYID013695 CID_3756584 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-ol peganol|Peganol CID_3756584 CHEMBL2165578 SCHEMBL4111529 MolPort-002-516-511 OC1N2CCCC2=Nc2c1cccc2 OCNCCCC5=Ncc9cccc6 InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 RDWJAMWCGSWTQS-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3CCCN3CC2C1 c1ccc2c(c1)CN1CCCC1=N2 CC1=NccC(O)N1C IMPPAT3_PHYID013696 CID_11972453 Ruine ruine|Ruine CID_11972453 ZINC000137749154 OC[C@H]1O[C@@H](Oc2c(OC)ccc3c2[nH]c2c3ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6[nH]cc5ccnc6C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 DCCRHRRPKQISNG-ZIIYPAMZSA-N C1CCC(CC2CCCC3C4CCCCC4CC23)CC1 C1CCC(OC2CCCC3C4CCNCC4NC23)OC1 c1cc(OC2CCCCO2)c2[nH]c3cnccc3c2c1 CO;cO[C@@H](C)OC;cOC;c[nH]c;cnc IMPPAT3_PHYID013697 CID_179484 Harmalacidine harmalacidine CID_179484 CHEMBL4059776 SCHEMBL1520427 COc1ccc2c(c1)[nH]c1c2CCNC1=O COcccccc6)[nH]cc5CCNC6=O InChI=1S/C12H12N2O2/c1-16-7-2-3-8-9-4-5-13-12(15)11(9)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,13,15) MWEGNYFSTKOOSD-UHFFFAOYSA-N CC1CCCC2C1CC1CCCCC12 OC1NCCC2C3CCCCC3NC12 O=C1NCCc2c1[nH]c1ccccc21 cOC;c[nH]c;cC(=O)NC IMPPAT3_PHYID013698 CHEMSPIDER_10211259 Harmalacinine harmalacinine COc1ccc2c(c1)[nH]c1-c3cc(C)cc(=O)n3CCc21 COcccccc6)[nH]c-cccC)cc=O)n6CCc%13%10 InChI=1S/C17H16N2O2/c1-10-7-15-17-13(5-6-19(15)16(20)8-10)12-4-3-11(21-2)9-14(12)18-17/h3-4,7-9,18H,5-6H2,1-2H3 LKLLEBHPTWTLGA-UHFFFAOYSA-N CC1CCCC2C1CCC1C3CCCCC3CC21 OC1CCCC2C3NC4CCCCC4C3CCN12 O=c1cccc2n1CCc1c-2[nH]c2ccccc12 c[nH]c;cOC;c=O;cn(c)C IMPPAT3_PHYID013699 CHEMSPIDER_10226889 Harmalanine harmalanine COc1ccc2c(c1)[nH]c1-c3cccc(=O)n3CCc21 COcccccc6)[nH]c-ccccc=O)n6CCc%13%10 InChI=1S/C16H14N2O2/c1-20-10-5-6-11-12-7-8-18-14(3-2-4-15(18)19)16(12)17-13(11)9-10/h2-6,9,17H,7-8H2,1H3 OJVCXVGFRRZMRP-UHFFFAOYSA-N CC1CCCC2C1CCC1C3CCCCC3CC21 OC1CCCC2C3NC4CCCCC4C3CCN12 O=c1cccc2n1CCc1c-2[nH]c2ccccc12 c[nH]c;cOC;cn(c)C;c=O IMPPAT3_PHYID013700 CID_13819666 Harmalidine harmalidine CID_13819666 ZINC000015267437 MolPort-035-705-631 COc1ccc2c(c1)n1CC(C3=NCCc2c13)(C)C COcccccc6)nCCC=NCCc%10c96))))))C)C InChI=1S/C16H18N2O/c1-16(2)9-18-13-8-10(19-3)4-5-11(13)12-6-7-17-15(16)14(12)18/h4-5,8H,6-7,9H2,1-3H3 CTEKBWZEYYSNFV-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3CCC2C31 C1CCC2C(C1)C1CCNC3CCN2C31 c1ccc2c(c1)c1c3n2CCC3=NCC1 cn(c)C;cOC;cC(=NC)C IMPPAT3_PHYID013701 CID_9815570 7-Methoxy-9H-pyrido[3,4-b]indole norharmine|norharmine(7-methoxy-β-carboline) CID_9815570 CHEMBL6470 SCHEMBL4823690 COc1ccc2c(c1)[nH]c1c2ccnc1 COcccccc6)[nH]cc5ccnc6 InChI=1S/C12H10N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-7,14H,1H3 LMDPJJFWLNRVEH-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cOC;cnc IMPPAT3_PHYID013702 CID_5491743 Peganetin peganetin|peganetin[acacetin-7-o-(rhamnosyl-(1→4'')-gluco-(1→6'')-6''-o-acetyl-sophiroside] CID_5491743 COc1ccc(cc1)c1oc2cc(OC3OC(COC4OC(CO)C(C(C4O)O)O)C(C(C3OC3OC(COC(=O)C)C(C(C3O)O)O)O)OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1)O COcccccc6))cocccOCOCCOCOCCO))CCC6O))O))O)))))))CCC6OCOCCOC=O)C))))CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O)))))))))))ccc6c=O)c%10)))O InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3 QOZYYIZALVCMCA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CC(CCC4CCCCC4)C(CC4CCCCC4)CC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)ccc12 cOC;coc;cOC(C)OC;COC(C)OC;CO;COC(C)=O;c=O;cO IMPPAT3_PHYID013703 CID_11182569 2-Methyl-3-butenal 2-methyl-3-butenal CID_11182569 SCHEMBL262580 C=CC(C=O)C C=CCC=O))C InChI=1S/C5H8O/c1-3-5(2)4-6/h3-5H,1H2,2H3 MFGWABPEZWYGGK-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID013704 CID_118210 2-Methylbutyl formate 2-methylbutyl-formate CID_118210 F3Y2X3CLO3 SCHEMBL27665 CC(CC)COC=O CCCC))COC=O InChI=1S/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3 DWORILFBIRYUDC-UHFFFAOYSA-N COC=O IMPPAT3_PHYID013705 CID_12313485 (3aR,3bS,6S,6aR,6bS)-6-Isopropyl-3b-methyloctahydrocyclobuta[1,2:3,4]di[5]annulen-1(2H)-one 11-norbourbonanone|11-nor bourbonan-1-one|11-nor-bourbonan-1-one CID_12313485 CC(C1CCC2(C1C1C(=O)CCC21)C)C CCCCCCC5CC=O)CCC75))))))C)))))C InChI=1S/C14H22O/c1-8(2)9-6-7-14(3)10-4-5-11(15)12(10)13(9)14/h8-10,12-13H,4-7H2,1-3H3 PYUWACLOPFTHBV-UHFFFAOYSA-N CC1CCC2C3CCCC3C12 OC1CCC2C3CCCC3C12 O=C1CCC2C3CCCC3C12 CC(=O)C IMPPAT3_PHYID013706 CID_15650 3-Methylcyclopentanone 3-methyl-cyclo-pentanone CID_15650 N603804P52 SCHEMBL106510 MolPort-002-498-127 CC1CCC(=O)C1 CCCCC=O)C5 InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 AOKRXIIIYJGNNU-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C IMPPAT3_PHYID013707 CID_643785 cis-1,3-Pentadiene 1,3-pentadiene CID_643785 ZINC000071775428 PT6373J6YO SCHEMBL432583 MolPort-006-113-423 C/C=C\C=C C/C=C\C=C InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- PMJHHCWVYXUKFD-PLNGDYQASA-N C=C/C=C\C IMPPAT3_PHYID013708 CID_21006 Octyl hexanoate octyl caproate|Octyl caproate|octyl hexanoate CID_21006 ZINC000001684760 19B54293W4 SCHEMBL333399 CCCCCCCCOC(=O)CCCCC CCCCCCCCOC=O)CCCCC InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3 CMNMHJVRZHGAAK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013709 CID_114416 Citronellyl hexanoate citronellyl hexanoate CID_114416 CHEBI:170090 SCHEMBL560301 CCCCCC(=O)OCCC(CCC=C(C)C)C CCCCCC=O)OCCCCCC=CC)C)))))C InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 KNYRCCKTQMBSFP-UHFFFAOYSA-N COC(C)=O;CC=C(C)C IMPPAT3_PHYID013710 CID_6857764 15-Norcaryophyllen-3-one (e)-12-norcaryo-phyll-5-en-2-one|(e)-12-norcaryophyll-5-en-2-one CID_6857764 CHEMBL3039141 C/C/1=C\CCC(=O)C2C(CC1)C(C2)(C)C C/C=C\CCC=O)CCCC\9))CC4)C)C InChI=1S/C14H22O/c1-10-5-4-6-13(15)11-9-14(2,3)12(11)8-7-10/h5,11-12H,4,6-9H2,1-3H3/b10-5+ MBZBBVTYLUNZPJ-BJMVGYQFSA-N CC1CCCCCCC2CCC12 OC1CCCCCCC2CCC12 O=C1CCC=CCCC2CCC12 C/C=C(\C)C;CC(=O)C IMPPAT3_PHYID013711 CID_10750808 Bicyclo[7.2.0]undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)- caryophylla-8(14)-en-5-one CID_10750808 O=C1CCC[C@@H]2[C@@H](C(=C)CC1)CC2(C)C O=CCCC[C@@H][C@@H]C=C)CC9)))CC4C)C InChI=1S/C14H22O/c1-10-7-8-11(15)5-4-6-13-12(10)9-14(13,2)3/h12-13H,1,4-9H2,2-3H3/t12-,13-/m1/s1 SVROROODYLVLSH-CHWSQXEVSA-N CC1CCCC2CCC2C(C)CC1 CC1CCC(O)CCCC2CCC12 C=C1CCC(=O)CCCC2CCC12 CC(=O)C;C=C(C)C IMPPAT3_PHYID013712 CID_61294 Octyl octanoate octyl octanoate CID_61294 CHEBI:174371 ZINC000086022558 MM00XO86JQ SCHEMBL33760 CCCCCCCCOC(=O)CCCCCCC CCCCCCCCOC=O)CCCCCCC InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3 DJNTZVRUYMHBTD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013713 CID_101641323 (1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde β-betulenal CID_101641323 ZINC000013383794 O=C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C O=C/C=C/CCC=C)[C@@H][C@@H]CC\9))CC4)C)C InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,10,13-14H,1,4-5,7-9H2,2-3H3/b12-6+/t13-,14-/m1/s1 PDGJMGSNVOPQRK-BARLUBHISA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(/C=O)C;C=C(C)C IMPPAT3_PHYID013714 CID_102006021 Acetic acid [(1R,9S)-11,11-dimethyl-8-methylenebicyclo[7.2.0]undeca-4-ene-4-yl]methyl ester 14-acetoxy-β-caryophyllene CID_102006021 CC(=O)OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C CC=O)OC/C=C/CCC=C)[C@@H][C@@H]CC\9))CC4)C)C InChI=1S/C17H26O2/c1-12-6-5-7-14(11-19-13(2)18)8-9-16-15(12)10-17(16,3)4/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7+/t15-,16-/m1/s1 XLKYRVILZQUEJC-DJYJQHBUSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 COC(C)=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID013715 CID_527158 10-Hydroxycalamenene 10-hydroxy-calamenene|10-hydroxycalamenene CID_527158 OCc1ccc2c(c1)C(CCC2C)C(C)C OCcccccc6)CCCC6C))))CC)C InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h5,7-8,10-11,13,16H,4,6,9H2,1-3H3 LXEZVXMZNKFZNA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID013716 CID_91749650 8 alpha-13-Oxy-14-en-epilabdane 8α-13-oxo-14-en-epi-labdane|8α, 13-oxy-14-en-epilabdane CID_91749650 C=C[C@@](CCC1[C@H](C)CCC2[C@]1(C)CCCC2(C)C)(O)C C=C[C@@]CCC[C@H]C)CCC[C@]6C)CCCC6C)C)))))))))))))O)C InChI=1S/C20H36O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,15-17,21H,1,8-14H2,2-6H3/t15-,16?,17?,19+,20-/m1/s1 FLVAXXPTIPADIG-DBBPMMMXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=CC;CO IMPPAT3_PHYID013717 CID_10036514 14-Hydroxy-4,5-dihydro-beta-caryophyllene 14-hydroxy-4,5-dihydro-β-caryophyllene CID_10036514 CHEMBL501643 ZINC000014920590 OC[C@H]1CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C OC[C@H]CCCC=C)[C@@H][C@@H]CC9))CC4)C)C InChI=1S/C15H26O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h12-14,16H,1,4-10H2,2-3H3/t12-,13+,14+/m0/s1 QPKKKWDNDWSIRV-BFHYXJOUSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCCCCCC2CCC12 CO;C=C(C)C IMPPAT3_PHYID013718 CID_10057450 (3z)-Hexenol (3z)-hexenol CID_10057450 CCCC/C=C\O CCCC/C=C\O InChI=1S/C6H12O/c1-2-3-4-5-6-7/h5-7H,2-4H2,1H3/b6-5- JHEPBQHNVNUAFL-WAYWQWQTSA-N C/C=C\O IMPPAT3_PHYID013719 CID_5477684 Vicolide A vicolide a|Vicolide A CID_5477684 C/C=C(/C(=O)OC1C(O)C2C(C3C(C1C)C(=O)C=C3C)OC(=O)C2=C)\C C/C=C/C=O)OCCO)CCCCC7C))C=O)C=C5C))))))OC=O)C5=C))))))))))\C InChI=1S/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6+ AECULMKGNBGPKV-SOFGYWHQSA-N CC1CC2C(CCCC3C(C)CCC32)C1C CC1C(O)OC2C1CCCC1C(O)CCC12 C=C1C(=O)OC2C1CCCC1C(=O)C=CC12 C/C=C(\C)C(=O)OC;CO;CC1=CC(=O)CC1;C=C1CCOC1=O IMPPAT3_PHYID013720 CID_6445538 Vicolide B vicolide b|Vicolide B CID_6445538 C/C=C(/C(=O)O[C@@H]1[C@H](C)CC(=O)/C=C(\C[C@@H]2[C@@H]([C@H]1O)C(=C)C(=O)O2)/C)\C C/C=C/C=O)O[C@@H][C@H]C)CC=O)/C=C\C[C@@H][C@@H][C@H]%10O))C=C)C=O)O5))))))/C)))))))))\C InChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6+/t12-,15-,16+,17-,18-/m1/s1 ZQOKMZFGSMWPTI-LXTYMCCDSA-N CC1CCCCC2C(CCC1)CC(C)C2C CC1C(O)OC2CCCC(O)CCCCC21 C=C1C(=O)OC2CC=CC(=O)CCCCC12 C/C=C(\C)C(=O)OC;CC(=O)/C=C(/C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID013721 CID_76312409 Vicolide C vicolide c|Vicolide C CID_76312409 CHEMBL2269924 ZINC000038656835 CC[C@@H](C(=O)O[C@H]1[C@H](OC(=O)C)[C@H](C)C[C@@H](O)[C@@H]2[C@@]([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)(C)O2)C CC[C@@H]C=O)O[C@H][C@H]OC=O)C)))[C@H]C)C[C@@H]O)[C@@H][C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O))C)O3))))))))))C InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13+,14+,15+,16+,17-,18+,19+,22-/m0/s1 JBZUUXNUAXEKGK-AZOCKGJASA-N CC1CC2CC3CC3CCCCCC2C1C CC1C(O)OC2CC3OC3CCCCCC21 C=C1C(=O)OC2CC3OC3CCCCCC12 COC(C)=O;CC(=O)OC;CO;C[C@@]1(C)O[C@@H]1C;C=C1CCOC1=O IMPPAT3_PHYID013722 CID_6450513 Vicolide D vicolide d|Vicolide D CID_6450513 CHEMBL2269923 ZINC000033985439 C/C/1=C/C(=O)C[C@@H](C)[C@H]([C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)O)OC(=O)[C@]1(C)O[C@@H]1C C/C=C/C=O)C[C@@H]C)[C@H][C@@H][C@@H][C@@H]C\%10)OC=O)C5=C))))))O))OC=O)[C@]C)O[C@@H]3C InChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14-,15+,16-,17-,20-/m1/s1 LMCSPYCFRTWDOG-HAZRYHAPSA-N CC1CCCC2CC(C)C(C)C2CC(CC(C)C2CC2)CC1 CC1C(O)OC2CCCC(O)CCC(OC(O)C3CO3)CC21 C=C1C(=O)OC2CC=CC(=O)CCC(OC(=O)C3CO3)CC12 CC(=O)/C=C(/C)C;C=C1CCOC1=O;CO;C[C@H]1O[C@@]1(C)C(=O)OC IMPPAT3_PHYID013723 CID_182938 Vicodiol vicodiol|Vicodiol CID_182938 OC[C@@]1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)O OC[C@@]C)[C@@H]CC[C@@]5C)[C@H]C6)O InChI=1S/C10H18O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 NMQKRFRZSBQYQF-KATARQTJSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID013724 CID_21596176 7-Oxofriedelin putranjivadione|Putranjivadione|putranjivadione(d CID_21596176 CHEMBL460550 ZINC000040861533 O=C1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C O=CC[C@]C)[C@@H]C)C=O)CC[C@H]6[C@][C@H]%10[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CCCC6))C)C))))C))))))C InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3/t19-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1 GPIWSGIAALYKPX-CITAGXGHSA-N CC1CCC2C(C1)CC(C)C1C2CCC2C3CCCCC3CCC21 OC1CCC2C(C1)CC(O)C1C2CCC2C3CCCCC3CCC21 O=C1CCC2C(C1)CC(=O)C1C2CCC2C3CCCCC3CCC21 CC(=O)C IMPPAT3_PHYID013725 CID_101586993 Caffeylmalonylcyanin caffeylmalonylcyanin CID_101586993 O=C(C=Cc1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O O=CC=Ccccccc6)O))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 GETJVNWBYXAIFC-KMKFZPLVSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 cC=CC(=O)OC;cO;cO[C@@H](C)OC;c[o+]c;COC(C)=O;CC(=O)O;CO IMPPAT3_PHYID013726 CID_101586992 Malonyl-cis-shisonin malonylshisonin|malonyl-cis-shisonin|Malonyl-cis-shisonin CID_101586992 CHEBI:80435 O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O O=CC=Ccccccc6))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 HCZDGTUAMVKZNE-KMKFZPLVSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 cC=CC(=O)OC;cO;cO[C@@H](C)OC;c[o+]c;COC(C)=O;CC(=O)O;CO IMPPAT3_PHYID013727 CID_42978 Egomaketone egomaketone|Egomaketone CID_42978 O37E2Q1R62 CC(=CCC(=O)c1cocc1)C CC=CCC=O)ccocc5))))))))C InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3 MGIXHQSSTZKVOO-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC=C(C)C;cC(C)=O;coc IMPPAT3_PHYID013728 CID_5318556 Isoegomaketone isoegomaketone|Isoegomaketone CID_5318556 CHEMBL3357563 SCHEMBL11539531 MolPort-046-509-870 CC(/C=C/C(=O)c1cocc1)C CC/C=C/C=O)ccocc5))))))))C InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+ XEYCZVQIOJGCNL-ONEGZZNKSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)/C=C/C;coc IMPPAT3_PHYID013729 CID_5319998 3-Methyl-2-(3-methylbut-3-enyl)furan naginatene, bela- CID_5319998 SCHEMBL11485400 CC(=C)CCc1occc1C CC=C)CCcoccc5C InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h6-7H,1,4-5H2,2-3H3 OGQMYOKLFYJRGZ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 C=C(C)C;coc IMPPAT3_PHYID013730 CID_3086657 Perilloside A perilloside a|Perilloside A CID_3086657 CHEBI:175044 OC[C@H]1O[C@@H](OCC2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC[C@H]CC6))C=C)C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16-/m1/s1 YUTAFQVKXLDYFG-YTQIUSBHSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 C1=C(COC2CCCCO2)CCCC1 CO;CO[C@@H](C)OC;CC=C(C)C;C=C(C)C IMPPAT3_PHYID013731 CID_21631012 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate perilloside b|Perilloside B CID_21631012 ZINC000145901122 OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)C=CC[C@H]CC6))C=C)C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3/t9-,11-,12-,13+,14-,16+/m1/s1 CDSQRAACZGXZNE-MMNFBHMQSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)C1=CCCCC1 CO;CC=C(C(=O)O[C@@H](C)OC)C;C=C(C)C IMPPAT3_PHYID013732 CID_73815070 Perilloside C perilloside c CID_73815070 CHEBI:172108 OCC1OC(OCC2CCC(CC2)C(=C)C)C(C(C1O)O)O OCCOCOCCCCCCC6))C=C)C))))))))CCC6O))O))O InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3 MONAHUOUARCHLM-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 C1CCC(COC2CCCCO2)CC1 CO;COC(OC)C;C=C(C)C IMPPAT3_PHYID013733 CID_5282068 Shisonin shisonin CID_5282068 CHEBI:29561 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 YPXWWSJGANMFFQ-AQAMAIGXSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CO;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;c[o+]c IMPPAT3_PHYID013734 CID_5393164 7,3',4',5'-Tetrahydroxyflavone 3',4',5,7-tetrahydroxyflavone CID_5393164 CHEMBL398328 ZINC000017887543 SCHEMBL158519 MolPort-004-960-045 Oc1ccc2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O Occcccc6)occc6=O)))cccO)ccc6)O))O InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H CCCIGFPBADVTFE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID013735 CID_54427730 12-Acetyloctadec-9-enoic acid 12-acetyloctadec-9-enoic-acid CID_54427730 CCCCCCC(C(=O)C)CC=CCCCCCCCC(=O)O CCCCCCCC=O)C))CC=CCCCCCCCC=O)O InChI=1S/C20H36O3/c1-3-4-5-12-15-19(18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) WFHQPQKXTIDYEO-UHFFFAOYSA-N CC(C)=O;CC=CC;CC(=O)O IMPPAT3_PHYID013736 CID_54675866 3,4-Dihydroxybenzoate 3,4-dihydroxybenzoate CID_54675866 CHEBI:36241 OC(=O)c1ccc(c(c1)O)[O-] OC=O)cccccc6)O))[O-] InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 YQUVCSBJEUQKSH-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO;c[O-] IMPPAT3_PHYID013737 CID_14400165 2-Methyl-6-methylene-2,7-octadienal 2-methyl-6-methylene-2,7-octadienal CID_14400165 C=CC(=C)CC/C=C(/C=O)\C C=CC=C)CC/C=C/C=O))\C InChI=1S/C10H14O/c1-4-9(2)6-5-7-10(3)8-11/h4,7-8H,1-2,5-6H2,3H3/b10-7+ NDYNCPVWWPJJKN-JXMROGBWSA-N C=CC(=C)C;C/C=C(\C)C=O IMPPAT3_PHYID013738 CHEMSPIDER_23253520 4-Hexenyl acetate 4-hexenyl acetate CC=CCCCOC(=O)C CC=CCCCOC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3 SXIMDPDAXHQFFD-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID013739 CID_12281224 1-(3-Methylfuran-2-yl)ethan-1-one 2-acetyl-3-methylfuran|2-acetyl-3-methylfuran CID_12281224 ZINC000013306796 SCHEMBL5319584 MolPort-022-146-763 CC(=O)c1occc1C CC=O)coccc5C InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 RJBGVAIXGHZIDY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(C)=O;coc IMPPAT3_PHYID013740 CID_189455 Calocinin calocinin CID_189455 CC([C@H]1CC[C@]2([C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O[C@H]1C[C@@H](O)[C@@H]([C@@H](O1)C)O)O)O CC[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCCC6)O[C@H]C[C@@H]O)[C@@H][C@@H]O6)C))O))))))))))))))))))O)))))O InChI=1S/C27H44O6/c1-15(28)19-9-12-27(31)21-6-5-17-13-18(33-23-14-22(29)24(30)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15?,16-,18?,19+,20?,21?,22+,23-,24+,25-,26+,27-/m0/s1 OONXNTUZEDPBLV-NBEUKELOSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID013741 CID_590475 6-[[12,14-Dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol locin|Locin CID_590475 CC(C1CCC2(C1(C)C(O)CC1C2CC=C2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O)O CCCCCCC5C)CO)CCC6CC=CC6C)CCCC6)OCCCO)CCO6)C))O))))))))))))))))))O)))))O InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3 GHPOHJMUQUXULM-UHFFFAOYSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;COC(C)OC IMPPAT3_PHYID013742 CID_100970222 Peradione peradione|Peradione CID_100970222 CC(=C[C@H]1[C@H]2C(=CC[C@]34[C@]2(C(=O)[C@@]21O[C@@]2(C(C)C)C3=O)C[C@@]1(O)CCCC([C@@H]1CC4)(C)C)C)C CC=C[C@H][C@H]C=CC[C@][C@]6C=O)[C@]9O[C@@]3CC)C))C7=O))))))C[C@@]O)CCCC[C@@H]6CC%11)))C)C)))))))))))C)))))C InChI=1S/C30H42O4/c1-17(2)15-20-22-19(5)9-13-26-14-10-21-25(6,7)11-8-12-27(21,33)16-28(22,26)24(32)30(20)29(34-30,18(3)4)23(26)31/h9,15,18,20-22,33H,8,10-14,16H2,1-7H3/t20-,21-,22+,26+,27-,28+,29-,30+/m0/s1 LFBLHUGGKDXXJU-CGTCWAPVSA-N CC1C2CC23CC2CCCC14CCC1CCCCC1CC24C3C OC1C2OC23CC2CCCC14CCC1CCCCC1CC24C3O O=C1C2OC23CC2C=CCC14CCC1CCCCC1CC24C3=O CC(C)=CC;CC=C(C)C;C[C@@]12O[C@]1(C)C(=O)CCC2=O;CO IMPPAT3_PHYID013743 CID_101629488 Perovskone perovskone|Perovskone CID_101629488 CC1=CC[C@@]23[C@@]45C1C[C@H]1[C@]5(O[C@]5(C4)CCCC(C5CC2)(C)C)C(=C(C3=O)C(C)C)OC1(C)C CC=CC[C@@][C@]C6C[C@H][C@]5O[C@]C8)CCCCC6CC%15)))C)C)))))))C=CC9=O))CC)C)))OC5C)C InChI=1S/C30H42O3/c1-17(2)22-23(31)27-13-9-18(3)19-15-21-26(6,7)32-24(22)30(21)29(19,27)16-28(33-30)12-8-11-25(4,5)20(28)10-14-27/h9,17,19-21H,8,10-16H2,1-7H3/t19?,20?,21-,27-,28+,29+,30+/m1/s1 DVCBBGWACDEUAQ-IXQQZYDCSA-N CC1CC2CCC3CC4CCCC15CCC1CCCCC16CC23C45C6 OC1CC2OCC3CC4CCCC15CCC1CCCCC16CC45C32O6 O=C1C=C2OCC3CC4C=CCC15CCC1CCCCC16CC45C23O6 CC=C(C)C;COC;COC(=C(C)C(=O)C)C IMPPAT3_PHYID013744 CID_590285 Benzene, 1-methoxy-4-(1-methyl-2-propenyl)- 1-methoxy-4-(1-methyl-2-propenyl)-benzene CID_590285 SCHEMBL18253186 COc1ccc(cc1)C(C=C)C COcccccc6))CC=C))C InChI=1S/C11H14O/c1-4-9(2)10-5-7-11(12-3)8-6-10/h4-9H,1H2,2-3H3 FAYVYPCDXDCHCL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;C=CC IMPPAT3_PHYID013745 CID_736889 p-Methoxybenzylideneacetone anisalacetone CID_736889 CHEMBL72155 ZINC000000162361 79U9LYF10I SCHEMBL872009 MolPort-000-644-825 COc1ccc(cc1)/C=C/C(=O)C COcccccc6))/C=C/C=O)C InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ WRRZKDVBPZBNJN-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(C)=O IMPPAT3_PHYID013746 CID_77810 4'-Methoxybutyrophenone 4-methoxybutyrophenone CID_77810 ZINC000000163628 SCHEMBL705208 MolPort-001-766-038 CCCC(=O)c1ccc(cc1)OC CCCC=O)cccccc6))OC InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3 JLCDSZXBELPBRD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC IMPPAT3_PHYID013747 CID_5375268 3,4-Dimethoxy cinnamaldehyde 3,4-dimethoxycinnamaldehyde|3­,4-dimethoxycinnamaldehyde CID_5375268 CHEMBL465888 CHEBI:86548 ZINC000006018566 SCHEMBL563071 MolPort-008-753-424 O=C/C=C/c1ccc(c(c1)OC)OC O=C/C=C/cccccc6)OC)))OC InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+ KNUFNLWDGZQKKJ-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC IMPPAT3_PHYID013748 CID_578720 Anisole, p-undecyl- p-undecylanisole CID_578720 CCCCCCCCCCCc1ccc(cc1)OC CCCCCCCCCCCcccccc6))OC InChI=1S/C18H30O/c1-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19-2)16-14-17/h13-16H,3-12H2,1-2H3 NBQNHOLVIKSXDR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID013749 CID_7892 2-Methylpentane 2-methyl pentane|2-methylpentane CID_7892 CHEMBL30909 CHEBI:88374 ZINC000001693924 49IB0U6MLD SCHEMBL4635 MolPort-003-932-989 CCCC(C)C CCCCC)C InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 AFABGHUZZDYHJO-UHFFFAOYSA-N IMPPAT3_PHYID013750 CID_7282 3-Methylpentane 3-methyl pentane CID_7282 CHEMBL357767 CHEBI:88373 ZINC000001693925 XD8O3ML76T SCHEMBL7654 MolPort-003-932-992 CCC(CC)C CCCCC))C InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 PFEOZHBOMNWTJB-UHFFFAOYSA-N IMPPAT3_PHYID013751 CID_12524 Succinaldehyde di acetal CID_12524 CHEBI:80762 ZINC000001712672 503177591 SCHEMBL35238 MolPort-005-941-902 O=CCCC=O O=CCCC=O InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 PCSMJKASWLYICJ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID013752 CID_5364586 2,4-Nonadien-1-ol (2,4) nonadienol|2,4-nonadienol|(2e,4e)-nonadienol CID_5364586 CHEBI:168955 ZINC000002560465 SCHEMBL295436 CCCC/C=C/C=C/CO CCCC/C=C/C=C/CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5+,8-7+ NCPWFIVLKCFWSP-BSWSSELBSA-N C/C=C/C=C/C;CO IMPPAT3_PHYID013753 CID_6857795 2-Tridecylfuran avogadenofuran CID_6857795 SCHEMBL8760627 CCCCCCCCCCCCCc1ccco1 CCCCCCCCCCCCCcccco5 InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h13,15-16H,2-12,14H2,1H3 LFPGJDSJDXWCIJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID013754 CID_6857797 Avocadynofuran avocadynofuran CID_6857797 CHEMBL1453347 SCHEMBL8158965 C#CCCCCCCCCCCCc1ccco1 C#CCCCCCCCCCCCcccco5 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2 ONYOTXAYIZRIPJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 C#CC;coc IMPPAT3_PHYID013755 CID_131751100 Avocadienofuran avocadienofuran CID_131751100 ZINC000014771609 C=CCCCCCCCCC/C=C\c1ccco1 C=CCCCCCCCCC/C=C\cccco5 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,12-16H,1,3-11H2/b14-12- MGNABOKOTWYILU-OWBHPGMISA-N C1CCCC1 C1CCOC1 c1ccoc1 C=CC;c/C=C\C;coc IMPPAT3_PHYID013756 CID_6857792 Avocadenofuran avocadenofuran CID_6857792 CHEMBL1608830 SCHEMBL2606224 C=CCCCCCCCCCCCc1ccco1 C=CCCCCCCCCCCCcccco5 InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2 KNKVJBRMGKXDGO-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 C=CC;coc IMPPAT3_PHYID013757 CID_5380962 (Z)-dec-7-en-1-ol (z)-7-decenol CID_5380962 ZINC000004990432 SCHEMBL8077259 OCCCCCC/C=C\CC OCCCCCC/C=C\CC InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,11H,2,5-10H2,1H3/b4-3- JPYLHKPRBLLDDJ-ARJAWSKDSA-N CO;C/C=C\C IMPPAT3_PHYID013758 CID_3081441 Reineckate reineckate CID_3081441 [S-]C#N.[S-]C#N.[S-]C#N.[S-]C#N.[Cr+3].N.N [S-]C#N.[S-]C#N.[S-]C#N.[S-]C#N.[Cr+3].N.N InChI=1S/4CHNS.Cr.2H3N/c4*2-1-3;;;/h4*3H;;2*1H3/q;;;;+3;;/p-4 CLFAPTXAJGBEMW-UHFFFAOYSA-J N#C[S-];[Cr+3];N IMPPAT3_PHYID013759 CID_7757 Methyl acetoacetate acetoacetic acid methyl ester CID_7757 CHEMBL3186053 CHEBI:166454 ZINC000005159232 CW4I82QAX1 SCHEMBL1162 MolPort-001-789-977 COC(=O)CC(=O)C COC=O)CC=O)C InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 WRQNANDWMGAFTP-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID013760 CID_70258 4-Cyclopentene-1,3-dione 2-cyclopentene-1,4-dione CID_70258 CHEMBL224231 ZINC000004521345 P054EQ880I SCHEMBL277815 MolPort-003-926-951 O=C1C=CC(=O)C1 O=CC=CC=O)C5 InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 MCFZBCCYOPSZLG-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)C1 O=C1C=CC(=O)C1 O=C1C=CC(=O)C1 IMPPAT3_PHYID013761 CID_15302 2-Oxobutyl acetate 1-acetoxy-2-butanone CID_15302 ZINC000000393908 9ZR62CUM43 SCHEMBL713608 MolPort-001-792-322 CCC(=O)COC(=O)C CCC=O)COC=O)C InChI=1S/C6H10O3/c1-3-6(8)4-9-5(2)7/h3-4H2,1-2H3 LHGWJCBYBIICPP-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID013762 CID_9958 4-Methylcatechol homocatechol CID_9958 CHEMBL158766 CHEBI:17254 ZINC000013512210 12GLI7JGB3 SCHEMBL12388 MolPort-003-936-117 Cc1ccc(c(c1)O)O Ccccccc6)O))O InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013763 CID_70761 4-Ethylcatechol 4-ethylcatechol|4-ethylcatechol CID_70761 CHEMBL1276241 ZINC000000002501 574JV8BYR2 SCHEMBL56556 MolPort-006-112-967 CCc1ccc(c(c1)O)O CCcccccc6)O))O InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 HFLGBNBLMBSXEM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013764 CID_5312435 cis-10-Heptadecenoic acid cis-10-heptadecenoic acid CID_5312435 CHEBI:75094 ZINC000095626152 H8A6DO053E SCHEMBL455688 MolPort-003-941-733 CCCCCC/C=C\CCCCCCCCC(=O)O CCCCCC/C=C\CCCCCCCCC=O)O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7- GDTXICBNEOEPAZ-FPLPWBNLSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID013765 CID_525918 Stigmastan-3,5-diene stigmastan-3,5-diene CID_525918 CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC=C2)C CCCCC)C))CCCCCCCC5C)CCCC6CC=CC6C)CCC=C6)))))))))))))))))C InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3 ICCTZARHLGPHMT-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CC2=CCC3C4CCCC4CCC3C2CC1 CC=CC(=CC)C IMPPAT3_PHYID013766 CID_44423576 Cycloartane-3,24-dione cycloartane-324-dione CID_44423576 CHEMBL226135 ZINC000028646895 SCHEMBL5824245 O=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C O=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))C InChI=1S/C30H48O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19-21,23-24H,8-18H2,1-7H3/t20-,21-,23+,24+,27-,28+,29-,30+/m1/s1 UMXQMWZSVMNHGK-HDMIJCIJSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CC(C)=O;CC(=O)C IMPPAT3_PHYID013767 CID_86055917 29-Hydroxynonacosan-3-on 29-hydroxynonacosan-3-one CID_86055917 OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC OCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC InChI=1S/C29H58O2/c1-2-29(31)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h30H,2-28H2,1H3 YYEWXQHNUIZMLK-UHFFFAOYSA-N CO;CC(C)=O IMPPAT3_PHYID013768 CID_5281570 Polygonolide polygonolide|Polygonolide CID_5281570 CHEBI:8306 COc1cc(O)c2c(c1)c(C)c(oc2=O)C COcccO)ccc6)cC)coc6=O)))C InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3 ISJYICQTJIFNAX-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=c1occc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID013769 CID_72502 Warburganal warburganal CID_72502 CHEMBL452492 CHEBI:10032 4A48Y1F67H SCHEMBL4244667 O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C O=CC=CC[C@@H][C@][C@@]6O)C=O)))C)CCCC6C)C InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1 QGMWDUUHVVLHNP-AEGPPILISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C=O)C;CO;CC=O IMPPAT3_PHYID013770 CID_11322321 Isodrimeninol isodrimeninol|Isodrimeninol CID_11322321 CHEMBL459607 ZINC000015148130 SCHEMBL4814658 O[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C O[C@@H]OCC=CC[C@@H][C@][C@@H]96)C)CCCC6C)C InChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-13,16H,4,6-9H2,1-3H3/t11-,12+,13+,15-/m0/s1 FCSNZJLUQLZSBW-JLNYLFASSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1COCC12 C1=C2COCC2C2CCCCC2C1 CO[C@@H](O)C;CC=C(C)C IMPPAT3_PHYID013771 CID_155901 Polygonal polygonal|Polygonal CID_155901 ZINC000005762293 MolPort-035-706-191 O=CC1=C[C@@]2(C)CCCC([C@@H]2C[C@H]1O)(C)C O=CC=C[C@@]C)CCCC[C@@H]6C[C@H]%10O))))C)C InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1 WJDOMTAMQVNRCX-MBNYWOFBSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C=O)C;CO IMPPAT3_PHYID013772 CID_10350284 Hydropiperoside hydropiperoside CID_10350284 CHEMBL448091 ZINC000095540479 OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@]COC=O)/C=C/cccccc6))O))))))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34-,35+,36-,37+,38-,39+/m1/s1 VJVCHSAJVKCENR-QDCYMVOUSA-N CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)C(CCC(C)CCC2CCCCC2)(CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)C(COC(O)CCC2CCCCC2)(OC2CCCCO2)O1 O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)C(COC(=O)C=Cc2ccccc2)(OC2CCCCO2)O1 CO;C[C@](O[C@H](C)OC)(C)OC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID013773 CID_101317817 Polygonic acid polygonic-acid|polygonic acid|Polygonic acid CID_101317817 ZINC000015147919 O=CC1=CC[C@@H]2[C@]([C@H]1C(=O)O)(C)CCCC2(C)C O=CC=CC[C@@H][C@][C@H]6C=O)O)))C)CCCC6C)C InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1 LRXXFRKMFULWQZ-ZOWXZIJZSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=C(C=O)C;CC(=O)O IMPPAT3_PHYID013774 CID_44260021 Flaccidine flaccidine|Flaccidine CID_44260021 ZINC000014437074 C/C=C(\C(=O)Oc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(c(c1)OC)OC)/C C/C=C\C=O)Occoccc6=O))cO)ccc6OC)))O)))))))cccccc6)OC)))OC))))))))))/C InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3/b11-6- NSTVGBOIHUUJLX-WDZFZDKYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC(=O)/C(C)=C\C;coc;c=O;cO;cOC IMPPAT3_PHYID013775 CID_291096 Confertiflorin confertiflorin CID_291096 CHEMBL409627 CHEBI:3854 CC(=O)O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2 CC=O)O[C@H]C[C@H]C)[C@H][C@@][C@H][C@@H]7C=C)C=O)O5)))))C)C=O)CC5 InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1 VWBKXLDATRBPOE-VICSMPQUSA-N CC1CC2C(CCCC3CCC(C)C32)C1C CC1C(O)OC2C1CCCC1CCC(O)C12 C=C1C(=O)OC2C1CCCC1CCC(=O)C12 CC(=O)OC;C=C1CCOC1=O;CC(=O)C IMPPAT3_PHYID013776 CID_6451304 Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans- isodrimenin|6,6,9a-trimethyl-4,5,5a,6,7,8,9,9a-octahydronephtho-[1,2-c]furan-1(3h)-one CID_6451304 O=C1OCC2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C O=COCC=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1 MEGPFBRAROUGQD-NHYWBVRUSA-N CC1CCC2CCC3CCCCC3C12 OC1OCC2CCC3CCCCC3C21 O=C1OCC2=C1C1CCCCC1CC2 CC1=C(C)C(=O)OC1 IMPPAT3_PHYID013777 CID_88561 tert-Butyl propionate tert-butyl propanoate CID_88561 ZINC000000391908 43953CC10D SCHEMBL63935 MolPort-001-783-798 CCC(=O)OC(C)(C)C CCC=O)OCC)C)C InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3 JAELLLITIZHOGQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013778 CID_80507 Methyl methoxyacetate methyl methoxyacetate CID_80507 CHEBI:34841 ZINC000001866899 N960NQ69LF SCHEMBL29374 MolPort-003-926-594 COCC(=O)OC COCC=O)OC InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3 QRMHDGWGLNLHMN-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID013779 CID_42607633 3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone angelafolone CID_42607633 ZINC000059773801 C/C=C(\C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)/C C/C=C\C=O)OccOC))cC=O)/C=C/cccccc6)))))))))ccc6O))OC)))O)))))))/C InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5- VAKBZJXPGKSDQT-BDVHTTMESA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC(=O)/C(C)=C\C;cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID013780 CID_14630594 5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol lapathinol|Lapathinol CID_14630594 COc1c2OCC(C(c2c(c2c1OCO2)O)O)c1ccccc1 COccOCCCc6ccc%10OCO5)))))O)))O))cccccc6 InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3 ZMBBHXKABSUVRA-UHFFFAOYSA-N C1CCC(C2CCC3CC4CCCC4CC3C2)CC1 C1CCC(C2COC3CC4OCOC4CC3C2)CC1 c1ccc(C2COc3cc4c(cc3C2)OCO4)cc1 cOC;c1cOCO1;cO;CO IMPPAT3_PHYID013781 CID_270058 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one lapathone|Lapathone CID_270058 CHEMBL492166 ZINC000001703458 SCHEMBL1937964 COc1cc(O)c(c(c1)OC)C(=O)CCc1ccccc1 COcccO)ccc6)OC)))C=O)CCcccccc6 InChI=1S/C17H18O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,8-9H2,1-2H3 JAJFQMZJIQDRSX-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID013782 CID_5319329 Melafolone melafolone|Melafolone CID_5319329 CCC(C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)C CCCC=O)OccOC))cC=O)/C=C/cccccc6)))))))))ccc6O))OC)))O)))))))C InChI=1S/C22H24O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h6-13,24-25H,5H2,1-4H3/b12-11+ BICSVVFMOSJUCU-VAWYXSNFSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC(C)=O;cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID013783 CID_14630598 Valafolone valafolone|Valafolone CID_14630598 ZINC000014640454 COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC(=O)CC(C)C)O)OC COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC=O)CCC)C))))))O))OC InChI=1S/C22H24O7/c1-13(2)12-16(24)29-22-19(26)21(28-4)18(25)17(20(22)27-3)15(23)11-10-14-8-6-5-7-9-14/h5-11,13,25-26H,12H2,1-4H3/b11-10+ YABVHCBUBNHULG-ZHACJKMWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO;cOC(C)=O IMPPAT3_PHYID013784 CID_12047348 Quercetin-3-o-beta-d-arabinofuranoside quercetin-3-o-beta-d-arabinofuranoside CID_12047348 OC[C@H]1O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17+,20+/m1/s1 BDCDNTVZSILEOY-JJUQKUTHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID013785 CID_10011201 lapathoside A lapathoside a CID_10011201 CHEMBL503003 ZINC000169291075 COc1cc(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(=O)/C=C/c4ccc(c(c4)OC)O)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)ccc1O COccc/C=C/C=O)OC[C@@]O[C@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))))))ccc6O InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3/b19-9+,20-11+,21-12+,22-10+/t38-,39-,44-,45-,46+,47-,48+,49-,50+/m1/s1 CYVTUSSATYABLE-CBLZDQSNSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2(CCC(C)CCC3CCCCC3)CC(CCC(C)CCC3CCCCC3)CC2CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2(COC(O)CCC3CCCCC3)OC(COC(O)CCC3CCCCC3)CC2OC(O)CCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2(COC(=O)C=Cc3ccccc3)OC(COC(=O)C=Cc3ccccc3)CC2OC(=O)C=Cc2ccccc2)O1 cOC;c/C=C/C(=O)OC;C[C@](O[C@H](C)OC)(C)OC;cO;CO IMPPAT3_PHYID013786 CID_10033855 Vanicoside B vanicoside b CID_10033855 CHEMBL492323 ZINC000169290919 SCHEMBL3366349 COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O COccc/C=C/C=O)OC[C@H]O[C@H]O[C@]COC=O)/C=C/cccccc6))O))))))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49+/m1/s1 ALSDWGAQQGXOHC-PWYSLETCSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2(CCC(C)CCC3CCCCC3)CC(CCC(C)CCC3CCCCC3)CC2CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2(COC(O)CCC3CCCCC3)OC(COC(O)CCC3CCCCC3)CC2OC(O)CCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2(COC(=O)C=Cc3ccccc3)OC(COC(=O)C=Cc3ccccc3)CC2OC(=O)C=Cc2ccccc2)O1 cOC;c/C=C/C(=O)OC;C[C@](O[C@H](C)OC)(C)OC;cO;CO IMPPAT3_PHYID013787 CID_6442315 Stagninol stagninol|Stagninol CID_6442315 C/C=C(/C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@H](O)OCC3=CC[C@H]2C([C@H]1OC(=O)/C(=C/C)/C)(C)C)\C C/C=C/C=O)O[C@@H]C[C@]C)[C@H][C@H]O)OCC5=CC[C@H]9C[C@H]%13OC=O)/C=C/C))/C)))))C)C)))))))))))))))\C InChI=1S/C25H36O6/c1-8-14(3)21(26)30-17-12-25(7)18(11-10-16-13-29-23(28)19(16)25)24(5,6)20(17)31-22(27)15(4)9-2/h8-10,17-20,23,28H,11-13H2,1-7H3/b14-8+,15-9+/t17-,18+,19-,20+,23-,25+/m1/s1 QIUKKMVHSSDMOM-ADPOFRAMSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1COCC12 C1=C2COCC2C2CCCCC2C1 C/C=C(\C)C(=O)OC;CO[C@@H](O)C;CC=C(C)C IMPPAT3_PHYID013788 CID_42607880 Leridal leridal|Leridal CID_42607880 SCHEMBL662641 COc1c(C)c2OC(CC(=O)c2c(c1C=O)O)c1ccccc1 COccC)cOCCC=O)c6cc%10C=O)))O)))))cccccc6 InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3 HGTSZOYDQGUVER-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cC=O;cO IMPPAT3_PHYID013789 CID_10495449 Leridol leridol CID_10495449 COc1c(C)c2OC(CC(=O)c2c(c1CO)O)c1ccccc1 COccC)cOCCC=O)c6cc%10CO)))O)))))cccccc6 InChI=1S/C18H18O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,14,19,21H,8-9H2,1-2H3 NYMCJKZZZIZEPS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;CO;cO IMPPAT3_PHYID013790 CID_42607881 5-O-Methylleridol 5-o-methylleridol CID_42607881 OCc1c(OC)c(C)c2c(c1OC)C(=O)CC(O2)c1ccccc1 OCccOC))cC)ccc6OC)))C=O)CCO6)cccccc6 InChI=1S/C19H20O5/c1-11-17(22-2)13(10-20)19(23-3)16-14(21)9-15(24-18(11)16)12-7-5-4-6-8-12/h4-8,15,20H,9-10H2,1-3H3 ZHZVKKUTTLMHKX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CO;cOC;cC(=O)C IMPPAT3_PHYID013791 CID_9012 Dibenzyl disulfide dibenzyl disulfide CID_9012 CHEMBL121047 CHEBI:72752 ZINC000001867028 BG7680605N SCHEMBL16332737 MolPort-002-051-888 S(Cc1ccccc1)SCc1ccccc1 SCcccccc6)))))))SCcccccc6 InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 GVPWHKZIJBODOX-UHFFFAOYSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CSSCC2CCCCC2)CC1 c1ccc(CSSCc2ccccc2)cc1 CSSC IMPPAT3_PHYID013792 CID_122842 Benzyl trisulfide dibenzyl trisulfide CID_122842 CHEMBL378770 ZINC000001658271 SCHEMBL2803113 MolPort-003-928-843 S(Cc1ccccc1)SSCc1ccccc1 SCcccccc6)))))))SSCcccccc6 InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 UXDMWYANCHMSJX-UHFFFAOYSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CSSSCC2CCCCC2)CC1 c1ccc(CSSSCc2ccccc2)cc1 CSSSC IMPPAT3_PHYID013793 CID_15610 Methyl nonadecanoate nonadecanoic acid methyl ester|methyl nonacosanoate|methyl nonadecanoate CID_15610 CHEBI:87758 ZINC000086046710 67FQ8VV2L3 SCHEMBL109331 MolPort-003-938-831 CCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3 BDXAHSJUDUZLDU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013794 CID_3083668 Tetracosyl tetracosanoate lignoceryl lignocerate CID_3083668 OI4628R01I SCHEMBL11041639 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-50-48(49)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3 PHSOQCMUBQDNGP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID013795 CID_14704646 Trans-4-methoxy-1-methyl-l-proline; trans-n-methyl-4-methoxyproline trans-4-Methoxy-1-methyl-L-proline; trans-N-Methyl-4-methoxyproline|trans-n-methyl-4-methoxyproline CID_14704646 CO[C@H]1CN([C@@H](C1)C(=O)O)C CO[C@H]CN[C@@H]C5)C=O)O)))C InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1 LCRFCICIBIZKQT-RITPCOANSA-N C1CCCC1 C1CCNC1 C1CCNC1 COC;CN(C)C;CC(=O)O IMPPAT3_PHYID013796 CID_617233 Allyltetramethoxybenzene allyltetramethoxybenzene CID_617233 CHEMBL464585 CHEBI:70354 ZINC000014764651 2444643WXK SCHEMBL22501536 MolPort-001-784-807 C=CCc1cc(OC)c(c(c1OC)OC)OC C=CCcccOC))ccc6OC)))OC)))OC InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 HRAXJWRHSUTMCS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC IMPPAT3_PHYID013797 CID_81886 o-Isopropenyltoluene o-isopropenyltoluene CID_81886 ZINC000001685150 SCHEMBL318284 MolPort-003-931-738 CC(=C)c1ccccc1C CC=C)cccccc6C InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3 OGMSGZZPTQNTIK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=C)C IMPPAT3_PHYID013798 CID_30874 1,12-Tridecadiene 1,12-tridecadiene CID_30874 CHEBI:151033 SCHEMBL219063 C=CCCCCCCCCCC=C C=CCCCCCCCCCC=C InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-13H2 BPHFKBMQSYYNGQ-UHFFFAOYSA-N C=CC IMPPAT3_PHYID013799 CID_5363218 Z,Z-3,15-Octadecadien-1-ol acetate z,z-3,15-octadecadien-1-olacetate CID_5363218 CC/C=C\CCCCCCCCCC/C=C\CCOC(=O)C CC/C=C\CCCCCCCCCC/C=C\CCOC=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h4-5,16-17H,3,6-15,18-19H2,1-2H3/b5-4-,17-16- HSNSJXNXPMWZDT-YAJCTXPQSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID013800 CID_609857 4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one 4,7-dimethoxy-2-methylindan-1-one CID_609857 CHEMBL423419 SCHEMBL11869676 COc1ccc(c2c1C(=O)C(C2)C)OC COcccccc6C=O)CC5)C)))))OC InChI=1S/C12H14O3/c1-7-6-8-9(14-2)4-5-10(15-3)11(8)12(7)13/h4-5,7H,6H2,1-3H3 PJJMKVJLFRGNKC-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 cC(=O)C;cOC IMPPAT3_PHYID013801 CID_123425 2-Methylenebornane 2-methylenebornane CID_123425 SCHEMBL4623087 MolPort-000-734-916 C=C1CC2C(C1(C)CC2)(C)C C=CCCCC5C)CC5)))C)C InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 ZASFWGOMAIPHLN-UHFFFAOYSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C IMPPAT3_PHYID013802 CID_69560 2,6-Dimethylhydroquinone 2,6-dimethyl-1,4-benzenediol|m-xylohydroquinone|2,6-dimethylhydroquinone|2,6-Dimethylhydroquinone CID_69560 CHEMBL4205770 ZINC000000406908 20F4R79OM2 SCHEMBL22339 MolPort-003-855-278 Oc1cc(C)c(c(c1)C)O OcccC)ccc6)C))O InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3 SGWZVZZVXOJRAQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID013803 CID_13642 4'-Ethylacetophenone p-ethylacetophenone CID_13642 ZINC000001866980 LSA7B53YDO SCHEMBL334751 MolPort-000-150-401 CCc1ccc(cc1)C(=O)C CCcccccc6))C=O)C InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3 NODGRWCMFMEGJH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID013804 CID_5283348 (E)-6-Decenal (e)-6-decenal CID_5283348 ZINC000033820568 ZR7BC83500 SCHEMBL10819060 CCC/C=C/CCCCC=O CCC/C=C/CCCCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h4-5,10H,2-3,6-9H2,1H3/b5-4+ BHAHVSKDYRPNIR-SNAWJCMRSA-N CC=O;C/C=C/C IMPPAT3_PHYID013805 CID_156777 Cyclokievitone 1'',2''-dehydrocyclokievitone|cyclokievitone|cyclokievitone CID_156777 CHEMBL4084828 CHEBI:4019 99EDA7W2K8 Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C Occcccc6)O))CCOccC6=O))cO)ccc6C=CCO6)C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3 AWLFGFDTGPLHKG-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3 cO;cOC;cC(=O)C;cC=CC IMPPAT3_PHYID013806 CID_44257318 2,3-Dehydrokievitol 2,3-dehydrokievitol CID_44257318 CHEBI:175756 ZINC000014762975 OC/C(=C/Cc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O)/C OC/C=C/CccO)cccc6occc6=O))cccccc6O)))O))))))))))O)))))))/C InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+ UFCGXNZEVGKUQA-WTDSWWLTSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CO;C/C=C(/C)C;cO;coc;c=O IMPPAT3_PHYID013807 CID_44257381 5-Deoxykievitol 5-deoxykievitol CID_44257381 CHEBI:169315 OC/C(=C/Cc1c(O)ccc2c1OCC(C2=O)c1ccc(cc1O)O)/C OC/C=C/CccO)cccc6OCCC6=O))cccccc6O)))O))))))))))))))))/C InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+ VPCRIHAWNUNORJ-BIIKFXOESA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 CO;C/C=C(/C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID013808 CID_442770 (+-)-5-Deoxykievitone 5-deoxykieviton|5-deoxykievitone|5-deoxykievitone CID_442770 CHEMBL3120668 CHEBI:63 01J606C35G SCHEMBL1546594 CC(=CCc1c(O)ccc2c1OCC(C2=O)c1ccc(cc1O)O)C CC=CCccO)cccc6OCCC6=O))cccccc6O)))O))))))))))))))))C InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3 JIJYZALGIIQXKE-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 CC=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID013809 CID_5280520 2'-Hydroxydaidzein 2,4,7-trihydroxyisoflavone|2'-hydroxydaidzein|2'-hydroxydaidzein CID_5280520 CHEMBL6694 CHEBI:27479 ZINC000006525252 4GQ94T5E87 SCHEMBL72610 MolPort-035-683-188 Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O Occcccc6)O))ccoccc6=O))cccc6)O InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H ZCTNPCRBEWXCGP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID013810 CID_5492944 8-Hydroxygenistein 8-hydroxygenistein CID_5492944 SCHEMBL572094 Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2O)O Occcccc6))ccoccc6=O))cO)ccc6O))O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H ZKZCRGBCWBCSNJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID013811 CID_65067 2,2':5',2''-Terthiophene "2,10-di-(gamma,gamma-dimethylallyl)glycinol|alpha-terthienyl|α-terthienyl|α-terthiophene|2,2',5', 2""-terthiophene" CID_65067 CHEMBL90017 CHEBI:10335 ZINC000000109841 0P77RAU2RR SCHEMBL147274 MolPort-000-006-358 c1csc(c1)c1ccc(s1)c1cccs1 ccscc5)ccccs5)ccccs5 InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H KXSFECAJUBPPFE-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCC3)C2)C1 C1CSC(C2CCC(C3CCCS3)S2)C1 c1csc(-c2ccc(-c3cccs3)s2)c1 csc IMPPAT3_PHYID013812 CID_97141 3-Hydroxy-4'-methoxyflavone 3-hydroxy-4'-methoxyflavone CID_97141 CHEMBL406834 ZINC000000057683 SCHEMBL4649637 MolPort-000-695-719 COc1ccc(cc1)c1oc2ccccc2c(=O)c1O COcccccc6))cocccccc6c=O)c%10O InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 IIBBFGMVMNZMGA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID013813 CID_440047 2'-Hydroxy-2,3-dihydrodaidzein 2'-hydroxydihydrodaidzein|2'-hydroxydihydrodaidzein CID_440047 CHEBI:16035 Oc1ccc(c(c1)O)C1COc2c(C1=O)ccc(c2)O Occcccc6)O))CCOccC6=O))cccc6)O InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 WBOWBLGZAXVREM-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID013814 CID_44257509 2'-O-Methylphaseollinisoflavan 2-o-methylphaseollinisoflavan|2'-o-methylphaseolinisoflavan|2'-o-methylphaseollidinisoflavan CID_44257509 COc1c(ccc2c1C=CC(O2)(C)C)C1COc2c(C1)ccc(c2)O COcccccc6C=CCO6)C)C))))))))CCOccC6)cccc6)O InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3 CSEWDTXNCZLZIW-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1COC2CCC(C3COC4CCCCC4C3)CC2C1 C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1 cOC;cC=CC;cO IMPPAT3_PHYID013815 CID_85601429 25-Methylgramisterol 25-methylgramisterol CID_85601429 CHEBI:175444 CC(C1CCC2C1(C)CCC1C2=CCC2C1(C)CCC(C2C)O)CCC(=C)C(C)(C)C CCCCCCC5C)CCCC6=CCCC6C)CCCC6C))O)))))))))))))))))CCC=C)CC)C)C InChI=1S/C30H50O/c1-19(9-10-20(2)28(4,5)6)23-13-14-25-22-11-12-24-21(3)27(31)16-18-30(24,8)26(22)15-17-29(23,25)7/h11,19,21,23-27,31H,2,9-10,12-18H2,1,3-8H3 KRMCRDNDVNGZDL-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO;C=C(C)C IMPPAT3_PHYID013816 CID_6427307 24-Ethyllophenol acetate, 24-alpha 24-alpha-ethyllophenol CID_6427307 CC[C@H](C(C)C)CCC(C1CCC2C1(C)CCC1C2=CC[C@@H]2C1(C)CCC([C@H]2C)OC(=O)C)C CC[C@H]CC)C))CCCCCCCC5C)CCCC6=CC[C@@H]C6C)CCC[C@H]6C))OC=O)C)))))))))))))))))))C InChI=1S/C32H54O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h12,20-22,24,26-30H,9-11,13-19H2,1-8H3/t21?,22-,24-,26?,27-,28?,29?,30?,31?,32?/m0/s1 PGPIOJSFSMAPBR-VGSJFOMJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;COC(C)=O IMPPAT3_PHYID013817 CID_87461660 Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester 12-dicarbonic-acid CID_87461660 SCHEMBL2980340 O=C(OC(=O)OOOC1CCC(CC1)C(C)(C)C)OOOC1CCC(CC1)C(C)(C)C O=COC=O)OOOCCCCCC6))CC)C)C)))))))))))OOOCCCCCC6))CC)C)C InChI=1S/C22H38O9/c1-21(2,3)15-7-11-17(12-8-15)26-30-28-19(23)25-20(24)29-31-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3 XYLWRVUSFZZXFU-UHFFFAOYSA-N CC(CCCC1CCCCC1)CC(C)CCCC1CCCCC1 OC(OOOC1CCCCC1)OC(O)OOOC1CCCCC1 O=C(OOOC1CCCCC1)OC(=O)OOOC1CCCCC1 COOOC(=O)OC(=O)OOOC IMPPAT3_PHYID013818 CID_23680511 (2R,3R)-2,3,4-Trihydroxy-2-methylbutyric acid potassium salt (2r,3r)-form-2,3,4-trihydroxy-2-methylbutanoic acid, CID_23680511 OC[C@H]([C@](C(=O)[O-])(O)C)O.[K+] OC[C@H][C@]C=O)[O-]))O)C))O.[K+] InChI=1S/C5H10O5.K/c1-5(10,4(8)9)3(7)2-6;/h3,6-7,10H,2H2,1H3,(H,8,9);/q;+1/p-1/t3-,5-;/m1./s1 VHUQXBLLVWGAIB-MXQJLSQZSA-M CO;CC(=O)[O-];[K+] IMPPAT3_PHYID013819 CID_129316661 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one (6beta,22e)-6-hydroxystigmasta-4,22-dien-3-one CID_129316661 CHEBI:156165 CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)O)C CCCCC)C))/C=C/CCCCCC5C)CCCC6CCC=CC=O)CCC%106C)))))))O))))))))))))C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+ FFKIQLXJMQUBQZ-CMDGGOBGSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 C/C=C/C;CC(=O)C=C(C)C;CO IMPPAT3_PHYID013820 CID_45359277 9,10,13-Trihydroxystearic acid 9,10,13-trihydroxyoctadecanoic acid CID_45359277 CHEBI:156190 SCHEMBL1143945 CCCCCC(CCC(C(CCCCCCCC(=O)O)O)O)O CCCCCCCCCCCCCCCCCC=O)O)))))))))O))O))))O InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23) CDWBHGXGXFTKRD-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID013821 CID_585939 Demethylvestitol demethylvestitol|demethylvesititol CID_585939 CHEBI:174377 3YG211N26G SCHEMBL9276561 Oc1ccc2c(c1)OCC(C2)c1ccc(cc1O)O Occcccc6)OCCC6)cccccc6O)))O InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2 CJZBXHPHEBCWLV-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cO;cOC IMPPAT3_PHYID013822 CID_131752130 (1S,7R,7aS)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid glycinoeclepin b CID_131752130 ZINC000095619582 CC(=O)O[C@@H]1CC(=C(C2=CC[C@@]([C@]12C)(C)[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)C(=O)O)C[C@]12CC[C@H](O1)C(C2=O)(C)C CC=O)O[C@@H]CC=CC=CC[C@@][C@]95C))C)[C@@H]C[C@@H]/C=C/C=O)O))\C)))O)))C))))))C=O)O)))C[C@]CC[C@H]O5)CC6=O))C)C InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 RMMQUGYNWLQNHP-YELRAYEVSA-N CC1CC2CCC1(CC1CCC3CCCC3C1)C2 OC1CC2CCC1(CC1CCC3CCCC3C1)O2 O=C1CC2CCC1(CC1=CC3=CCCC3CC1)O2 CC(=O)OC;CC=C(C)C(C(=O)O)=C(C)C;C/C(=C\C)C(=O)O;CO;COC;CC(=O)C IMPPAT3_PHYID013823 CID_92751 Orotidine orotidine CID_92751 CHEBI:25722 ZINC000006090924 B350MC02GZ SCHEMBL20894 MolPort-016-580-883 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)cc1C(=O)O OC[C@H]O[C@H][C@@H][C@@H]5O))O))nc=O)[nH]c=O)cc6C=O)O InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1 FKCRAVPPBFWEJD-XVFCMESISA-N CC1CCC(C2CCCC2)C(C)C1 OC1CCN(C2CCCO2)C(O)N1 O=c1ccn(C2CCCO2)c(=O)[nH]1 CO;COC;cn(C)c;c=O;c[nH]c;cC(=O)O IMPPAT3_PHYID013824 CID_123658 D-Ribulose 1,5-bisphosphate ribulose 15-bisphosphate CID_123658 CHEBI:16710 BR374X7NAH SCHEMBL26828 O[C@@H](C(=O)COP(=O)(O)O)[C@@H](COP(=O)(O)O)O O[C@@H]C=O)COP=O)O)O)))))[C@@H]COP=O)O)O))))O InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1 YAHZABJORDUQGO-NQXXGFSBSA-N CO;CC(C)=O;COP(=O)(O)O IMPPAT3_PHYID013825 CID_131752669 Phaseoluside A phaseoluside a|Phaseoluside A CID_131752669 OCC1OC(OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))))))C)))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3 ZKTQSWBSOLFYDL-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)OC IMPPAT3_PHYID013826 CID_21679191 Phlogantholide A phlogantholide a|Phlogantholide A CID_21679191 ZINC000166783145 OC[C@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C OC[C@]C)C[C@@H]O)C[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C InChI=1S/C20H30O4/c1-13-4-7-17-19(2,12-21)10-15(22)11-20(17,3)16(13)6-5-14-8-9-24-18(14)23/h8,15-17,21-22H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,19+,20+/m1/s1 KYVZZZCAIHBFLU-QKMNUUQDSA-N CC1CCCC1CCC1C(C)CCC2CCCCC21 CC1CCC2CCCCC2C1CCC1CCOC1O C=C1CCC2CCCCC2C1CCC1=CCOC1=O CO;C=C(C)C;CC1=CCOC1=O IMPPAT3_PHYID013827 CID_12928004 3,5-Dihydroxy-4-methoxybenzaldehyde 3,5-dihydroxy-4-methoxybenzaldehyde CID_12928004 CHEMBL89737 ZINC000014775570 SCHEMBL5155052 MolPort-001-833-809 COc1c(O)cc(cc1O)C=O COccO)cccc6O)))C=O InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3 UAFQVVYJCLAIGY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC=O IMPPAT3_PHYID013828 CID_14536300 2-o-Methylxylose 2-o-methylxylose|d-2-o-methylxylose CID_14536300 CHEBI:173727 ZINC000004557143 K40894DQHT SCHEMBL616881 CO[C@H]([C@H]([C@@H](CO)O)O)C=O CO[C@H][C@H][C@@H]CO))O))O))C=O InChI=1S/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6+/m1/s1 ALNDFFUAQIVVPG-SRQIZXRXSA-N COC;CO;CC=O IMPPAT3_PHYID013829 CID_22215468 2,3,4-Tri-o-methyl-d-xylose 2,3,4-tri-o-methyl-d-xylose|2,3,4-tri-o-methylxylose CID_22215468 ZINC000138486887 95AWB55YGJ SCHEMBL7156219 CO[C@H]([C@H](C=O)OC)[C@H](OC)CO CO[C@H][C@H]C=O))OC)))[C@H]OC))CO InChI=1S/C8H16O5/c1-11-6(4-9)8(13-3)7(5-10)12-2/h4,6-8,10H,5H2,1-3H3/t6-,7+,8+/m0/s1 TZGIHUVVJVQDHY-XLPZGREQSA-N COC;CC=O;CO IMPPAT3_PHYID013830 CID_78016 3,5-Dihydroxy-4-methoxybenzoic acid 3,5-dihydroxy-4-methoxy benzoic acid|3,5-dihydroxy-4-methoxy benzoic acid|3,5-dihydroxy-4-methoxy-benzoic-acid|4-o-methylgallic acid CID_78016 CHEMBL118992 CHEBI:88738 ZINC000002566007 0XW32QVU6J SCHEMBL793706 COc1c(O)cc(cc1O)C(=O)O COccO)cccc6O)))C=O)O InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12) UBXDWYFLYYJQFR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)O IMPPAT3_PHYID013831 CID_13499471 (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene Cis-3,5,3',5'-tetrahydroxy-4-methoxy-stilbene|cis-3,5,3',5'-tetrahydroxy-4-methoxy-stilbene CID_13499471 CHEBI:174600 COc1c(O)cc(cc1O)/C=C\c1cc(O)cc(c1)O COccO)cccc6O)))/C=C\cccO)ccc6)O InChI=1S/C15H14O5/c1-20-15-13(18)6-10(7-14(15)19)3-2-9-4-11(16)8-12(17)5-9/h2-8,16-19H,1H3/b3-2- BKJYMZRGLINXRP-IHWYPQMZSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C\c IMPPAT3_PHYID013832 CID_15541631 Campest-4-en-3,6-dione campest-4-en-3,6-dione CID_15541631 ZINC000118937312 CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C)C)C CC[C@@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C))))C))C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21+,22-,23+,24+,27-,28-/m1/s1 HYALICAWDSDCPS-XRZCKZFASA-N CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C(=O)C IMPPAT3_PHYID013833 CID_15542141 6beta-Hydroxycampest-4-en-3-one 6β-hydroxycampest-4-en-3-one CID_15542141 ZINC000120389666 CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C)C)C CC[C@@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))C))))C))C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24,26,30H,7-14,16H2,1-6H3/t18-,19-,21+,22-,23+,24+,26-,27-,28-/m1/s1 GDTCMKSKBJMNJH-DJMRVKHNSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID013834 CID_5922 Isonicotinic acid isonicotinic acid CID_5922 CHEMBL1203 CHEBI:6032 ZINC000000158593 Y8SYN761TQ SCHEMBL1108 MolPort-000-894-624 OC(=O)c1ccncc1 OC=O)cccncc6 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) TWBYWOBDOCUKOW-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC(=O)O;cnc IMPPAT3_PHYID013835 CID_21721993 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one isoswertiajaponin CID_21721993 ZINC000139534166 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6)O))O)))))))))O InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 BRYZTZMVXZZLPD-PGPONNFDSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;cO;COC;cOC;coc;c=O IMPPAT3_PHYID013836 CID_122361335 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy- rhamnetin-3-o-β-d-glucoside|rhamnetin-3-o-beta-d-glucoside|rhamnetin-3-o-glucoside CID_122361335 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)ccc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cccc6)OC))))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-10-3-4-11-14(7-10)31-20(9-2-5-12(24)13(25)6-9)21(16(11)26)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-25,27-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1 ZYBCUEHWXIHKHJ-LNBCOLIQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID013837 CID_442659 Swertiajaponin swertiajaponin|Swertiajaponin|swertiajaponin(5,3,4-trihydroxy-7-methoxy-6-c-beta-d-glyucopyranosyl flavone) CID_442659 CHEMBL4160301 ZINC000004098603 SCHEMBL4783737 MolPort-039-339-131 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 DLVLXOYLQKCAME-DGHBBABESA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;cOC;c=O;coc IMPPAT3_PHYID013838 CID_44258374 Swertiajaponin 3'-O-gentiobioside swertiajaponin-3'-o-gentiobioside CID_44258374 OCC1O[C@@H](OCC2O[C@@H](Oc3cc(ccc3O)c3cc(=O)c4c(o3)cc(c(c4O)[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)OC)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))OC)))))))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17?,18?,19?,22-,23-,24-,26+,27+,28+,29?,30?,31?,32+,33-,34-/m1/s1 VMJVTNFHNNWHNY-FUYNLTIQSA-N CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)C2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)oc2ccc(C3CCCCO3)cc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c=O;coc;COC;cOC IMPPAT3_PHYID013839 CID_44258372 Swertiajaponin 3'-O-glucoside swertiajaponin-3'-o-glucoside CID_44258372 OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))OC)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C28H32O16/c1-40-14-6-15-18(22(35)19(14)27-25(38)23(36)20(33)16(7-29)42-27)11(32)5-12(41-15)9-2-3-10(31)13(4-9)43-28-26(39)24(37)21(34)17(8-30)44-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1 RXCSLWWSSDJODS-MNMACOOLSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCCO3)cc12 CO;cO[C@@H](C)OC;cOC;cO;c=O;coc;COC IMPPAT3_PHYID013840 CHEMSPIDER_4478329 Nodifloridin A Nodifloridin A COc1cc(C(=O)/C=C/C=C/C=C\C(=O)O)c(c(c1)C(CC/C=C/C(=O)O)C)O COcccC=O)/C=C/C=C/C=C\C=O)O)))))))))ccc6)CCC/C=C/C=O)O))))))C)))O InChI=1S/C22H24O7/c1-15(9-7-8-12-21(26)27)17-13-16(29-2)14-18(22(17)28)19(23)10-5-3-4-6-11-20(24)25/h3-6,8,10-15,28H,7,9H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,10-5+,11-6-,12-8+ AHRYTOIRSZZUSM-VYRIXLJASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(=O)/C=C/C=C/C=C\C(=O)O;C/C=C/C(=O)O;cO IMPPAT3_PHYID013841 CHEMSPIDER_4478330 Nodifloridin B Nodifloridin B COc1c(O)c(C(=O)/C=C/C=C/C=C\C(=O)O)c(c(c1O)CCCCCC(=O)O)O COccO)cC=O)/C=C/C=C/C=C\C=O)O)))))))))ccc6O))CCCCCC=O)O))))))))O InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7- CBVZKEVESCFLRS-UPLAUGARSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)/C=C/C=C/C=C\C(=O)O;CC(=O)O IMPPAT3_PHYID013842 CID_101600095 Phyllanthol phyllantheol|phyllanthol CID_101600095 ZINC000255271658 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]13CC[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)C C[C@@H]CC[C@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@]6C7)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 ULWYRERWMYGJNF-ULPBYVOSSA-N C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13 C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13 C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13 CO IMPPAT3_PHYID013843 CID_182140 Hypophyllanthin hypophyllanthin CID_182140 CHEMBL510130 ZINC000015778313 22ZZ21E33P COC[C@@H]1Cc2cc(OC)c3c(c2[C@@H]([C@H]1COC)c1ccc(c(c1)OC)OC)OCO3 COC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COC))))cccccc6)OC)))OC))))))))OCO5 InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1 LBJCUHLNHSKZBW-XGHQBKJUSA-N C1CCC(C2CCCC3CCC4CCCC4C32)CC1 C1CCC(C2CCCC3CCC4OCOC4C32)CC1 c1ccc(C2CCCc3ccc4c(c32)OCO4)cc1 COC;cOC;c1cOCO1 IMPPAT3_PHYID013844 CID_13989915 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole niranthin|Niranthin CID_13989915 ZINC000015272057 MolPort-035-706-046 COC[C@@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1cc(OC)c2c(c1)OCO2 COC[C@@H][C@H]Ccccccc6)OC)))OC)))))))COC))))CcccOC))ccc6)OCO5 InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18?,19-/m0/s1 RCFGIEPQSDGMJJ-GGYWPGCISA-N C1CCC(CCCCC2CCC3CCCC3C2)CC1 C1CCC(CCCCC2CCC3OCOC3C2)CC1 c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 COC;cOC;c1cOCO1 IMPPAT3_PHYID013845 CID_10477792 Nirtetralin nirtetralin CID_10477792 CHEMBL453822 ZINC000038940226 COC[C@@H]1Cc2cc3OCOc3c(c2[C@@H]([C@H]1COC)c1ccc(c(c1)OC)OC)OC COC[C@@H]CcccOCOc5cc9[C@@H][C@H]%13COC))))cccccc6)OC)))OC))))))))OC InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1 LHQDZANQXMRHIV-XGHQBKJUSA-N C1CCC(C2CCCC3CC4CCCC4CC32)CC1 C1CCC(C2CCCC3CC4OCOC4CC32)CC1 c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 COC;c1cOCO1;cOC IMPPAT3_PHYID013846 CID_358901 Phyllanthin phyllanthin|Phyllanthin CID_358901 CHEMBL1253999 CHEBI:8177 ZINC000004098857 75O1TFF47Z MolPort-035-706-045 COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC COC[C@H][C@H]Ccccccc6)OC)))OC)))))))COC))))Ccccccc6)OC)))OC InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 KFLQGJQSLUYUBF-WOJBJXKFSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 c1ccc(CCCCc2ccccc2)cc1 COC;cOC IMPPAT3_PHYID013847 CID_11223782 Phyltetralin phyltetralin|Phyltetralin CID_11223782 ZINC000014654244 DN67OWS5VP MolPort-039-338-967 COC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1COC)c1ccc(c(c1)OC)OC)OC COC[C@H]CcccOC))ccc6[C@H][C@@H]%10COC))))cccccc6)OC)))OC)))))))))OC InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1 CZZKSEXMNQGXJU-ROMRWMGNSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 COC;cOC IMPPAT3_PHYID013848 CID_11361584 Lintetralin lintetralin|Lintetralin CID_11361584 ZINC000014435178 COC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1COC)c1ccc2c(c1)OCO2)OC COC[C@H]CcccOC))ccc6[C@H][C@@H]%10COC))))cccccc6)OCO5)))))))))))OC InChI=1S/C23H28O6/c1-24-11-16-7-15-9-20(26-3)21(27-4)10-17(15)23(18(16)12-25-2)14-5-6-19-22(8-14)29-13-28-19/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1 WBJMMHMEDGPCCD-JTUHZDRVSA-N C1CC2CCC(C3CCCC4CCCCC43)CC2C1 C1CCC2C(C1)CCCC2C1CCC2OCOC2C1 c1ccc2c(c1)CCCC2c1ccc2c(c1)OCO2 COC;cOC;c1cOCO1 IMPPAT3_PHYID013849 CID_14079080 24-Isopropyl-cholest-5-en-3beta-ol 24-isopropylcholesterol CID_14079080 CHEBI:173039 ZINC000034223602 SCHEMBL745259 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(C(C)C)C(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCC)C))CC)C)))))C))))))C))))))))C6))C InChI=1S/C30H52O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,19-21,23-28,31H,8,10-18H2,1-7H3/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1 MVDZEJXAUJRFGW-XKTYQPJFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID013850 CID_71751660 (1R,2R,4R,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one 4-methoxy securinine CID_71751660 ZINC000103591916 CO[C@@H]1CCN2[C@H](C1)[C@@]13OC(=O)C=C3C=C[C@@H]2C1 CO[C@@H]CCN[C@H]C6)[C@]OC=O)C=C5C=C[C@@H]%10C9 InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-,14-/m1/s1 YKLWRYOORWTCQQ-HKUMRIAESA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 COC;CN(C)C;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID013851 CID_101091319 4-Methoxynorsecurinine 4-methoxy-norsecurinine CID_101091319 COC1CN2[C@H](C1)[C@@]13C[C@H]2C=CC3=CC(=O)O1 COCCN[C@H]C5)[C@]C[C@H]5C=CC6=CC=O)O9 InChI=1S/C13H15NO3/c1-16-10-5-11-13-6-9(14(11)7-10)3-2-8(13)4-12(15)17-13/h2-4,9-11H,5-7H2,1H3/t9-,10?,11-,13+/m1/s1 WTUGFBFFNZHNEK-HWCLQQTBSA-N CC1CC2CCC3CC2(C1)C1CCCC31 OC1CC2CCC3CC2(O1)C1CCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCN31 COC;CN(C)C;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID013852 CID_5491556 Nirphyllin nirphyllin CID_5491556 COC[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)COC)Cc1cc(OC)c2c(c1)OCO2 COC[C@@H][C@@H]CcccOC))ccc6)OC)))O))))))COC))))CcccOC))ccc6)OCO5 InChI=1S/C24H32O8/c1-26-12-17(6-15-8-19(28-3)23(25)20(9-15)29-4)18(13-27-2)7-16-10-21(30-5)24-22(11-16)31-14-32-24/h8-11,17-18,25H,6-7,12-14H2,1-5H3/t17-,18-/m0/s1 RYZNPFYAGDHZDT-ROUUACIJSA-N C1CCC(CCCCC2CCC3CCCC3C2)CC1 C1CCC(CCCCC2CCC3OCOC3C2)CC1 c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 COC;cOC;cO;c1cOCO1 IMPPAT3_PHYID013853 CAS_123085-19-8 Phyllanthenol phyllanthenol CC(=C)CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@H](O)CC(=O)C2(C)C)C)C CC=C)CCC[C@@H][C@@H]CC[C@][C@@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)[C@H]O)CC=O)C6C)C))))))))))))))C)))))C InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h20-24,26,32H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,26+,28-,29+,30+/m0/s1 SPNKMBYYYRRZPV-JHOGMOBVSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 C=C(C)C;CO;CC(=O)C IMPPAT3_PHYID013854 CID_179963 Phyllnirurin phyllnirurin CID_179963 OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 OCCCcccccc6)OC)))O[C@@H][C@H]5C))cccccc6)OCO5 InChI=1S/C20H22O5/c1-12-15-8-13(4-3-7-21)9-18(22-2)20(15)25-19(12)14-5-6-16-17(10-14)24-11-23-16/h5-6,8-10,12,19,21H,3-4,7,11H2,1-2H3/t12-,19-/m0/s1 JJPULWMQUWTWAT-BUXKBTBVSA-N C1CC2CCC(C3CC4CCCCC4C3)CC2C1 C1CCC2OC(C3CCC4OCOC4C3)CC2C1 c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 CO;cOC;c1cOCO1 IMPPAT3_PHYID013855 CID_100951228 Fraternusterol fraternusterol CID_100951228 O[C@@H]1CC/C=C/[C@@H]2/C(=C\C[C@H](C)[C@H](CCC2)[C@@H](C(=O)C[C@@H](C(C)C)C)C)/[C@H](CC1)C O[C@@H]CC/C=C/[C@@H]/C=C\C[C@H]C)[C@H]CCC9)))[C@@H]C=O)C[C@@H]CC)C))C))))C))))))/[C@H]CC%10))C InChI=1S/C28H48O2/c1-19(2)22(5)18-28(30)23(6)26-13-9-11-24-10-7-8-12-25(29)16-14-21(4)27(24)17-15-20(26)3/h7,10,17,19-26,29H,8-9,11-16,18H2,1-6H3/b10-7+,27-17-/t20-,21-,22-,23-,24-,25+,26-/m0/s1 DFQMREWYKZDWFU-CYDGZIKHSA-N C1CCCCC2CCCCCCCC2CCC1 C1CCCCC2CCCCCCCC2CCC1 C1=CC2CCCCCCC=C2CCCCCC1 CO;C/C=C/C;C/C=C(\C)C;CC(C)=O IMPPAT3_PHYID013856 CAS_104719-70-2 Phthalic acid bis ester phthalic acid bis ester CC(COC(=O)c1ccccc1C(=O)OCC(CCC(C)C)C)CCC(C)C CCCOC=O)cccccc6C=O)OCCCCCC)C))))C))))))))))))))CCCC)C InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3 ZYGMNEYWBPNMPT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID013857 CID_177544568 Phyllanthosecosteryl ester Phyllanthosecosteryl ester|phyllanthosecosteryl ester CID_177544568 CCCCCCCCC(CCCCCCCCC(CCCCCC(=O)O[C@H]1CC[C@H](/C(=C\C[C@@H]2C=CC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)/C1)C)O)O CCCCCCCCCCCCCCCCCCCCCCCC=O)O[C@H]CC[C@H]/C=C\C[C@@H]C=CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))/C6))C))))))))))))O))))))))))O InChI=1S/C53H96O4/c1-8-10-11-12-15-19-26-47(54)27-20-16-13-14-17-21-28-48(55)29-22-18-23-30-52(56)57-49-36-32-42(5)46(40-49)35-34-45-25-24-39-53(7)50(37-38-51(45)53)43(6)31-33-44(9-2)41(3)4/h24-25,35,41-45,47-51,54-55H,8-23,26-34,36-40H2,1-7H3/b46-35-/t42-,43-,44-,45+,47?,48?,49+,50-,51+,53-/m1/s1 DPKORVSWWANHIB-KSKAUROESA-N C1CCC(CCC2CCCC3CCCC32)CC1 C1CCC(CCC2CCCC3CCCC32)CC1 C1=CC(CC=C2CCCCC2)C2CCCC2C1 CC=CC;CO;CC(=O)OC;C/C=C(/C)C IMPPAT3_PHYID013858 CID_100951225 Phyllanthosterol phyllanthosterol CID_100951225 CC[C@@H](C(C)C)C/C=C(/[C@H]1CCC[C@H]2[C@H](CC[C@@H]1C)[C@@]1(C)CC[C@H](CC1=CC2)O)\C CC[C@@H]CC)C))C/C=C/[C@H]CCC[C@H][C@H]CC[C@@H]9C))))[C@@]C)CC[C@H]CC6=CC%10))))O)))))))))))\C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h11,15,20,22-24,26-28,30H,7-10,12-14,16-19H2,1-6H3/b21-11+/t22-,23+,24+,26+,27+,28-,29-/m0/s1 OOFQTKSXIDIPAM-ANFOMJRPSA-N C1CCCC2CCC3CCCCC3C2CCC1 C1CCCC2CCC3CCCCC3C2CCC1 C1=C2CCCCC2C2CCCCCCCC2C1 C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID013859 CID_100951227 Phyllanthostigmasterol phyllanthostigmasterol CID_100951227 CC[C@@H](C(C)C)C/C=C(/[C@H]1CCC[C@H]2[C@H](CC[C@@H]1C)[C@@]1(C)CC[C@@H](CC1=CC2)O)\C CC[C@@H]CC)C))C/C=C/[C@H]CCC[C@H][C@H]CC[C@@H]9C))))[C@@]C)CC[C@@H]CC6=CC%10))))O)))))))))))\C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h11,15,20,22-24,26-28,30H,7-10,12-14,16-19H2,1-6H3/b21-11+/t22-,23+,24+,26-,27+,28-,29-/m0/s1 OOFQTKSXIDIPAM-QQHFXPEXSA-N C1CCCC2CCC3CCCCC3C2CCC1 C1CCCC2CCC3CCCCC3C2CCC1 C1=C2CCCCC2C2CCCCCCCC2C1 C/C=C(\C)C;CC=C(C)C;CO IMPPAT3_PHYID013860 CAS_106647-18-1 Geraniinic acid geraniinic acid O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cccO)ccc6-ccC=O)OC%16)))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6cccccc6O))O))O)))C=O)O)))))O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)37(60)68-41-33(57)35-34(66-39(62)11-5-17(46)27(51)31(55)22(11)20-9(36(58)59)3-15(44)25(49)29(20)53)19(65-41)7-64-38(61)10-4-16(45)26(50)30(54)21(10)23-12(40(63)67-35)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-57H,7H2,(H,58,59)/t19-,33-,34-,35-,41+/m1/s1 OPGOQMMYBSLCLK-YLONXCKZSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C1CCCCC1C1CCCCC1)C1CCCCC1 OC(OC1CC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC(O1)C2OC(O)C1CCCCC1C1CCCCC1)C1CCCCC1 O=C(OC1CC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC(O1)C2OC(=O)c1ccccc1-c1ccccc1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cO;cC(=O)O IMPPAT3_PHYID013861 CID_11830997 Epibubbialine epibubbialine CID_11830997 O=C1C=C2[C@]3(O1)C[C@H]([C@H](C2)N1[C@H]3CCC1)O O=CC=C[C@]O5)C[C@H][C@H]C6)N[C@H]6CCC5))))))O InChI=1S/C12H15NO3/c14-9-6-12-7(5-11(15)16-12)4-8(9)13-3-1-2-10(12)13/h5,8-10,14H,1-4,6H2/t8-,9+,10-,12+/m0/s1 LXHGRIAYJAHNHR-MIZYBKAJSA-N CC1CC2CC3CCC2(C1)C1CCCC31 OC1CC2CC3CCC2(O1)C1CCCN31 O=C1C=C2CC3CCC2(O1)C1CCCN31 CC1=CC(=O)OC1;CN(C)C;CO IMPPAT3_PHYID013862 CID_12444487 beta-Bazzanene β-bazzanene CID_12444487 ZINC000085574351 CC1=CC[C@@](CC1)(C)[C@]1(C)CCCC1=C CC=CC[C@@]CC6))C)[C@]C)CCCC5=C InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m1/s1 YFLSTROSSKYYNK-HUUCEWRRSA-N CC1CCCC1C1CCCCC1 CC1CCCC1C1CCCCC1 C=C1CCCC1C1CC=CCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID013863 CID_14315 1-Ethylnaphthalene 1-ethylnaphthalene CID_14315 CHEMBL317740 ZINC000001689600 P1MIE8TZ19 SCHEMBL47 MolPort-003-925-100 CCc1cccc2c1cccc2 CCcccccc6cccc6 InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3 ZMXIYERNXPIYFR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID013864 CID_90116889 Trigalloylglucose trigalloylglucose CID_90116889 SCHEMBL15667245 OC[C@H]([C@H]([C@]([C@](C(=O)c1cc(O)c(c(c1)O)O)(C(=O)C(=O)c1cc(O)c(c(c1)O)O)O)(C(=O)c1cc(O)c(c(c1)O)O)O)O)O OC[C@H][C@H][C@][C@]C=O)cccO)ccc6)O))O))))))C=O)C=O)cccO)ccc6)O))O)))))))O))C=O)cccO)ccc6)O))O))))))O))O))O InChI=1S/C27H24O18/c28-7-17(35)24(42)26(44,22(40)9-3-13(31)20(38)14(32)4-9)27(45,23(41)10-5-15(33)21(39)16(34)6-10)25(43)18(36)8-1-11(29)19(37)12(30)2-8/h1-6,17,24,28-35,37-39,42,44-45H,7H2/t17-,24-,26+,27+/m1/s1 UHDJFCOJSFPKML-UOAHBSSISA-N CC(CC(C(C)C1CCCCC1)C(C)C(C)C1CCCCC1)C1CCCCC1 OC(CC(C(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1 O=C(CC(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 CO;cC(C)=O;cO;cC(=O)C(C)=O IMPPAT3_PHYID013865 CAS_52626-77-4 3-6-Di-o-galloyl-glucose 3-6-di-o-galloyl-glucose O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)OC([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))OC[C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))O))O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17+,20?/m1/s1 LRSHPKZSGRNHIX-QZXNGLHOSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CC(OC(O)C2CCCCC2)CCO1)C1CCCCC1 O=C(OCC1CC(OC(=O)c2ccccc2)CCO1)c1ccccc1 CO;COC(O)C;cC(=O)OC;cO IMPPAT3_PHYID013866 CID_5318051 2-Methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid amlaic-acid CID_5318051 OCC1CC(O)C(C(O1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1C1C(CC(=O)OC1C(=O)OC)C(=O)O)O)O OCCCCO)CCO6)OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CCCC=O)OC6C=O)OC)))))))C=O)O)))))O))O InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39) JJQWPDOBJQPJCS-UHFFFAOYSA-N CC1CCC(C2CCCCC2C(C)CC2CCCCC2CC(C)C2CCCCC2)CC1 OC1CCC(C2CCCCC2C(O)OC2CCCOC2OC(O)C2CCCCC2)CO1 O=C1CCC(c2ccccc2C(=O)OC2CCCOC2OC(=O)c2ccccc2)CO1 CO;cC(=O)OC(C)OC;cO;cC(=O)OC;COC(=O)C;COC(C)=O;CC(=O)O IMPPAT3_PHYID013867 CID_44631480 Kzeyiyxacmutrm-uhfffaoysa- punigluconin|Punigluconin CID_44631480 OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C(C(C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c2O)O)O)O OCCOC=O)cccO)ccc6-ccC=O)OC%15CCC=O)O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49) KZEYIYXACMUTRM-UHFFFAOYSA-N CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CO;cC(=O)OC;cO;CC(=O)O IMPPAT3_PHYID013868 CID_21120611 (2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one nirurin [5,6,7,4'-tetrahydroxy-8-(3-methylbut-2-aryl) flavone -5-o-rutinoside] CID_21120611 CC(=CCc1c(O)c(O)c(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CC=CCccO)cO)ccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))C InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13-,18-,19+,21-,23+,24+,25-,27+,28+,31+,32-/m0/s1 POYMCXRWXZAMNO-RXYNRAJXSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCC(COC4CCCCO4)O3)c21 CC=C(C)C;cO;cOC;cC(=O)C;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID013869 CID_44229000 5-Methoxy-N-[(5-Methylpyridin-2-Yl)sulfonyl]-1h-Indole-2-Carboxamide fg2 CID_44229000 CHEMBL1232723 ZINC000058631901 COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)c1ccc(cn1)C COcccccc6)cc[nH]5)C=O)NS=O)=O)cccccn6))C InChI=1S/C16H15N3O4S/c1-10-3-6-15(17-9-10)24(21,22)19-16(20)14-8-11-7-12(23-2)4-5-13(11)18-14/h3-9,18H,1-2H3,(H,19,20) ZKUFSBNJBIOKLO-UHFFFAOYSA-N CC(CC(C)(C)C1CCCCC1)C1CC2CCCCC2C1 OC(NS(O)(O)C1CCCCN1)C1CC2CCCCC2N1 O=C(NS(=O)(=O)c1ccccn1)c1cc2ccccc2[nH]1 cOC;c[nH]c;cC(=O)NS(c)(=O)=O;cnc IMPPAT3_PHYID013870 CID_101241675 Isolintetralin isolintetralin CID_101241675 ZINC000014435186 MolPort-039-338-966 COC[C@@H]1[C@@H](COC)Cc2c([C@H]1c1ccc(c(c1)OC)OC)cc1c(c2)OCO1 COC[C@@H][C@@H]COC)))Ccc[C@H]6cccccc6)OC)))OC)))))))cccc6)OCO5 InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1 MMIPPOIFVHVHAK-JTUHZDRVSA-N C1CCC(C2CCCC3CC4CCCC4CC32)CC1 C1CCC(C2CCCC3CC4OCOC4CC32)CC1 c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 COC;cOC;c1cOCO1 IMPPAT3_PHYID013871 CID_193552 Phyllanthine phyllanthine CID_193552 CO[C@@H]1CCN2[C@H](C1)C13OC(=O)C=C3C=C[C@@H]2C1 CO[C@@H]CCN[C@H]C6)COC=O)C=C5C=C[C@@H]%10C9 InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-,14?/m1/s1 YKLWRYOORWTCQQ-ZXRVKKJVSA-N CC1CC2CCC3CC2(C1)C1CCCCC31 OC1CC2CCC3CC2(O1)C1CCCCN31 O=C1C=C2C=CC3CC2(O1)C1CCCCN31 COC;CN(C)C;CC=CC1=CC(=O)OC1 IMPPAT3_PHYID013872 CID_3085172 21alpha-Hydroxyfriedelan-3-one 21α-hydroxy friedelan-3-one|21α-hydroxy friedelan-3-one|21α-hydroxyfriedelan-3-one|21alpha-hydroxyfriedelan-3-one CID_3085172 ZINC000135870834 SCHEMBL3709004 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)[C@@H](C1)O)C)C O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)[C@@H]C6)O)))))C)))))C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26-,27+,28-,29+,30-/m0/s1 VLNRAGRUEHHINT-ZXNIMFAASA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CO IMPPAT3_PHYID013873 CID_91885233 [(3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate sorghumol acetate|Sorghumol acetate CID_91885233 ZINC000096023811 MolPort-035-706-325 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@@H]1C(C)C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C InChI=1S/C32H52O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h14,20,22,24-27H,10-13,15-19H2,1-9H3/t22-,24-,25+,26+,27+,29-,30+,31+,32-/m1/s1 WQWTUUFHPFYTRZ-HEPYAADOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID013874 CID_91885232 Sorghumol sorghumol|Sorghumol CID_91885232 ZINC000096023810 MolPort-035-706-324 CC([C@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC[C@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1 VWYANPOOORUCFJ-RLUCXGOASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID013875 CID_21607601 Physalactone physalactone|Physalactone|physalactone (4β,17,20α(r)-trihydroxy-3-methoxy-l-oxo-5β,6β-epoxy-witha-8(14),24-dienolide) CID_21607601 CHEMBL4472327 ZINC000138615069 CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@]2(O)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)C)C CO[C@H]CC=O)[C@][C@][C@H]6O))O[C@@H]3C[C@@H][C@@H]7CC[C@][C@@]6O)CC[C@@]5O)[C@][C@H]CC=CC=O)O6))C))C))))O)C))))))C))))))))))C InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)28(35)10-9-27(34)17-12-21-29(38-21)22(31)18(36-6)13-19(30)25(29,4)16(17)7-8-24(27,28)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17+,18-,20+,21+,22-,24-,25-,26-,27+,28-,29-/m0/s1 SZFJLHBQKXQARU-XPHFJZSBSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CCCC(=O)C24)O1 COC;CO;CC(=O)C;C[C@H]1O[C@@]1(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID013876 CID_44577487 Physalin A physalin a|Physalin A|physalin a CID_44577487 CHEMBL504741 ZINC000042835069 O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C O[C@@H]C=CCC=CC=O)[C@@]6[C@@H][C@@H]%10[C@@]O)O[C@@][C@@H]C5=O))[C@]C)C[C@H][C@]6C)OC=O)[C@]9CC%15))O)))))OC=O)C6=C)))))))))))))C InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1 VELDODQHYQSJOF-RPKVKFPNSA-N CC1CC2CC(C1C)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24 CC1C(O)OC2CC1C1C(O)C3OC14C(CCC1C3CCC3CCCC(O)C31)C(O)OC24 C=C1C(=O)OC2CC1C1C(=O)C3OC14C(CCC1C5C(=O)C=CCC5=CCC31)C(=O)OC24 CO;CC(=CC)C;CC=CC(=O)C;C[C@@]1(O)OCCC1=O;COC(=O)C;C=C(C)C(=O)OC IMPPAT3_PHYID013877 CID_102067218 Physanol A 3β-benzoyloxy-6-oxo-stigmast-7,20-diene-11α-ol (physanol a)|3β-benzoyloxy-6-oxo-stigmast-7,20-diene-11α-ol (physanol a) CID_102067218 ZINC000255193998 CC[C@@H](C(C)C)CCC(=C)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1 CC[C@@H]CC)C))CCC=C)[C@H]CC[C@@H][C@]5C)C[C@@H]O)[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H]C6)OC=O)cccccc6 InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3/t24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1 AKYLOCBWNOEPCY-NDIYSBOUSA-N CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1 OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12 O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1 cC(=O)OC;C=C(C)C;CO;CC(=O)C=C(C)C IMPPAT3_PHYID013878 CID_102067219 Physanol B 3β-benzoyloxy-6-oxo-stigmast-7-ene-11α-ol (physanol b)|3β-benzoyloxy-6-oxo-stigmast-7-ene-11α-ol (physanol b) CID_102067219 ZINC000255214779 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)C[C@@H]O)[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H]C6)OC=O)cccccc6))))))))))))))))))))))))C InChI=1S/C36H52O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22-24,26,28-30,32-33,38H,7,13-19,21H2,1-6H3/t23-,24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1 HFJICIWUJLLENY-RQLGERNOSA-N CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1 OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12 O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1 cC(=O)OC;CO;CC(=O)C=C(C)C IMPPAT3_PHYID013879 CID_76900148 Physalin m physalin m|physalin m(7-deoxyphysalin l) CID_76900148 O=C1O[C@@H]2C[C@@]([C@@H]1C)(C)[C@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)CC=C1 O=CO[C@@H]C[C@@][C@@H]6C))C)[C@H][C@][C@@]6C)OC=O)[C@@]5O)CC[C@H][C@H][C@]C%12=O))O%11)O))CC=C[C@]6C)C=O)CC=C6 InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1 DRSSQOIGUIMEGX-ILWTWGIQSA-N CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24 OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)CC=CC5=CCC4C4OC31C2C4=O COC(=O)C;CC(=O)C;CC=CC(=CC)C;CO;C[C@@]1(O)OCCC1=O IMPPAT3_PHYID013880 CID_495589 (25S)-25,27-Dihydrophysalin A physalin o[(25s), 25, 27-dihydrophysalin a] CID_495589 OC1C=C2CC=CC(=O)C2(C2C1C1(O)OC34C(C1=O)C1(C)CC(C4(C)OC(=O)C3(CC2)O)OC(=O)C1C)C OCC=CCC=CC=O)C6CC%10CO)OCCC5=O))CC)CCC6C)OC=O)C9CC%15))O)))))OC=O)C6C)))))))))))))C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3 QFAOFAWTSOFSQA-UHFFFAOYSA-N CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24 OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)C=CCC5=CCC4C4OC31C2C4=O CO;CC=C(C)C;CC=CC(=O)C;CC1(O)OCCC1=O;COC(=O)C IMPPAT3_PHYID013881 CID_10265686 Phygrine phygrine|phygrine(bis-hygrine) CID_10265686 O=C(CC1CCCN1C)CC1CCC(N1C)CC(=O)C O=CCCCCCN5C)))))))CCCCCN5C))CC=O)C InChI=1S/C16H28N2O2/c1-12(19)9-14-6-7-15(18(14)3)11-16(20)10-13-5-4-8-17(13)2/h13-15H,4-11H2,1-3H3 UBFAEXSSMSJTQV-UHFFFAOYSA-N CC(CC1CCCC1)CC1CCCC1 OC(CC1CCCN1)CC1CCCN1 O=C(CC1CCCN1)CC1CCCN1 CC(C)=O;CN(C)C IMPPAT3_PHYID013882 CID_44575286 (1R,2S,5S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone physalin d CID_44575286 CHEMBL502427 ZINC000101664529 O=C1O[C@@H]2C[C@]3([C@@H]1CO[C@@]14C(=O)[C@H]3[C@@]3([C@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@@]2(C)C(=O)C=CC3)O)O1)C O=CO[C@@H]C[C@][C@@H]6CO[C@]C=O)[C@H]7[C@@][C@]%11C)OC=O)[C@@]5O)CC[C@H][C@H]%12C[C@@H]O)[C@@][C@@]6C)C=O)C=CC6)))))O))))))))))))O5))))))))C InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22-,23+,24+,25?,26-,27+,28-/m0/s1 DUGJJSWZRHBJJK-VFNHLTLNSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)C(=O)OC25)C3C4=O COC(=O)C;CC=CC(=O)C;CO;CO[C@]1(C)OCCC1=O IMPPAT3_PHYID013883 CID_56683730 Physalin G physalin g CID_56683730 CHEMBL1835434 CHEBI:69020 ZINC000072127953 O[C@H]1C[C@@H]2[C@@H]([C@]3(C1=CC=CC3=O)C)CC[C@]1([C@]34O[C@]52OC[C@H]2[C@]([C@H]3C5=O)(C)C[C@H]([C@@]4(C)OC1=O)OC2=O)O O[C@H]C[C@@H][C@@H][C@]C6=CC=CC6=O))))))C))CC[C@][C@]O[C@@]8OC[C@H][C@][C@H]8C7=O)))C)C[C@H][C@@]%10C)OC%13=O))))OC6=O))))))))))))O InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15+,16-,18+,19+,23-,24-,25+,26-,27-,28-/m0/s1 CGVBSJOSWAZUIF-NPEAKITRSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CC=C7CCC61)C(=O)OC25)C3C4=O CO;CC1=CC=CC(=O)C1;CO[C@@]1(C)OCCC1=O;COC(=O)C IMPPAT3_PHYID013884 CHEMSPIDER_35013714 Physalin I Physalin I COC12CC=CC(=O)C2(C)C2C(CC1O)C13OCC4C5(C(C3=O)C3(O1)C(CC2)(O)C(=O)OC3(C)C(C5)OC4=O)C COCCC=CC=O)C6C)CCCC%10O)))COCCCCC7=O))CO8)CCC%12))O)C=O)OC5C)CC9)OC%11=O))))))))))C InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3 PKBKMEUABLQCJI-UHFFFAOYSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)C(=O)OC25)C3C4=O COC;COC(=O)C;CC=CC(=O)C;CO;COC1(C)OCCC1=O IMPPAT3_PHYID013885 CHEMSPIDER_35013711 Physalin K Physalin K O=C1OC2CC3(C1COC14C(=O)C3C3(C2(C)OC(=O)C3(O)CCC2C4CC(O)C34C2(C)C(=O)C(OO3)C=C4)O1)C O=COCCCC6COCC=O)C7CC%11C)OC=O)C5O)CCCC%12CCO)CC6C)C=O)COO6))C=C6))))))))))))))))O5))))))))C InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3 IRYOOASWRCIZCK-UHFFFAOYSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)C8CCC7(CC8)CCC61)C(C)CC25)C3C4C OC1OC2CC3C1COC14OC5(C(CCC6C7C(O)C8CCC7(CCC61)OO8)C(O)OC25)C3C4O O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C8C=CC7(CCC61)OO8)C(=O)OC25)C3C4=O COC(=O)C;COC1(C)OCCC1=O;CO;CC(=O)C;COOC;CC=CC IMPPAT3_PHYID013886 CID_14605187 14alpha-Hydroxyixocarpanolide 14α-hydroxyixocarpanolide CID_14605187 CHEBI:175794 CC1C(C)CC(OC1=O)C(C1CCC2(C1(C)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O)O)(O)C CCCC)CCOC6=O)))CCCCCC5C)CCCC6COC3CC7C)C=O)C=CC6)))))O))))))))))O)))))O)C InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3 SPZVPSAUINZULS-UHFFFAOYSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;COC(=O)C;CC1OC1C;CC=CC(=O)C IMPPAT3_PHYID013887 CID_101650337 (1R,2S,5R,8S,9R,17R,18S,21R,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone physalin b|physalin b CID_101650337 O=C1O[C@@H]2C[C@]3([C@@H]1CO[C@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C O=CO[C@@H]C[C@][C@@H]6CO[C@@]C=O)[C@H]7[C@@][C@@]%11C)OC=O)[C@]5O)CC[C@H][C@@H]%12CC=C[C@]6C)C=O)C=CC6))))))))))))))))O5))))))))C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15-,16+,18+,19+,23-,24-,25-,26+,27-,28-/m0/s1 HVTFEHJSUSPQBK-DRUGUXLVSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7=CCC61)C(=O)OC25)C3C4=O COC(=O)C;CO[C@@]1(C)OCCC1=O;CC=CC(=O)C;CO;CC=C(C)C IMPPAT3_PHYID013888 CID_101528280 (1S,2R,4R,6S,11R,12S,15R,18S,19R,20R,21S,23R,26R)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone physalin f|Physalin F|physalin f CID_101528280 O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C O=CO[C@@H]C[C@@][C@@H]6CO[C@@]C=O)[C@H]7[C@@][C@@]%11C)OC=O)[C@@]5O)CC[C@H][C@H]%12C[C@H]O[C@@]3[C@]7C)C=O)C=CC6)))))))))))))))))O5))))))))C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,23-,24-,25-,26+,27-,28-/m0/s1 VSLWNSSUMFSGFF-KPUAKRLCSA-N CC1CC2CC3C1CCC14CC5(C(CCC6C1CC1CC17CCCC(C)C67)C(C)CC25)C3C4C OC1CCCC23OC2CC2C(CCC4C(O)OC5C6CC7C(COC28OC45C7C8O)C(O)O6)C13 O=C1OC2CC3C1COC14OC5(C(CCC6C1CC1OC17CC=CC(=O)C67)C(=O)OC25)C3C4=O COC(=O)C;CO[C@@]1(C)OCCC1=O;CO;C[C@H]1O[C@@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID013889 CID_327287 Ixocarpalactone A ixocarpalactone a|Ixocarpalactone A CID_327287 OC1CC2C(C1C(C(C1OC(=O)C(C1C)C)O)(O)C)(C)CCC1C2CC2OC32C1(C)C(=O)C=CC3O OCCCCC5CCCOC=O)CC5C))C)))))O))O)C)))C)CCCC6CCOC3C7C)C=O)C=CC6O InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3 PHBPDHFIJFLEGD-UHFFFAOYSA-N CC1CCC(CCC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCC(CCC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1CCC(CCC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;CC=CC(=O)C;COC(=O)C;CC1OC1(C)C IMPPAT3_PHYID013890 CID_14605184 Ixocarpanolide ixocarpanolide CID_14605184 CHEBI:175701 CC1C(C)CC(OC1=O)C(C1CCC2C1(C)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O)(O)C CCCC)CCOC6=O)))CCCCCC5C)CCCC6COC3CC7C)C=O)C=CC6)))))O))))))))))))))O)C InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 MLMDWCVFKUVZGH-UHFFFAOYSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;COC(=O)C;CC1OC1C;CC=CC(=O)C IMPPAT3_PHYID013891 CID_14216306 Withaminimin withaminimin CID_14216306 CHEMBL3897718 ZINC000118913792 CC(=O)O[C@H]1C=C([C@@]2([C@]1(O)[C@@H]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C(=O)C=CC3)O)C)[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C CC=O)O[C@H]C=C[C@@][C@]5O)[C@@H]C[C@@H]O)[C@@][C@][C@H]6CC%10)))C)C=O)C=CC6)))))O))))))C))[C@@H][C@H]CC=CC=O)O6))C))C))))C InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1 REOWXEUUAXLCRM-DTRRUJLXSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2=CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CC1=C(C)C(=O)OCC1;CC(=O)OC;CC=C(C)C;CO;CC=CC(=O)C IMPPAT3_PHYID013892 CID_14216298 Withaphysalin A withaphysalin a|Withaphysalin A|withaphysalin a CID_14216298 CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@@]3(O)[C@H]1[C@H](CC2)[C@]2(C)C(=CC1)CC=CC2=O CC=CC)C=O)O[C@H]C6)[C@]C)OC=O)[C@@][C@@H]5CC[C@@]5O)[C@H][C@H]CC9))[C@]C)C=CC6))CC=CC6=O InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1 XXDCTQHRVNTDTI-UENQGIQXSA-N CC1CCCC(C2CC(C)C34CCC5C(CCC6CCCC(C)C65)C3CCC24)C1 OC1CCCC(C2OC(O)C34CCC5C(CCC6CCCC(O)C65)C3CCC24)O1 O=C1C=CCC(C2OC(=O)C34CCC5C6C(=O)C=CCC6=CCC5C3CCC24)O1 CC=CC(=O)C;CC1=C(C)C(=O)OCC1;COC(=O)C;CO;CC=C(C)C IMPPAT3_PHYID013893 CID_101293641 Withaphysalin D Withaphysalin D CID_101293641 ZINC000031500023 CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@@]3(O)[C@H]1[C@H](CC2)[C@@]2(C)C(=O)CC=CC2=CC1 CC=CC)C=O)O[C@H]C6)[C@]C)OC=O)[C@@][C@@H]5CC[C@@]5O)[C@H][C@H]CC9))[C@@]C)C=O)CC=CC6=CC%10 InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5-6,8,18-20,22,32H,7,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1 LNINXSFPCHLADE-UENQGIQXSA-N CC1CCCC(C2CC(C)C34CCC5C(CCC6CCCC(C)C65)C3CCC24)C1 OC1CCCC(C2OC(O)C34CCC5C(CCC6CCCC(O)C65)C3CCC24)O1 O=C1C=CCC(C2OC(=O)C34CCC5C6C(=O)CC=CC6=CCC5C3CCC24)O1 CC=CC(=CC)C;CC1=C(C)C(=O)OCC1;COC(=O)C;CO;CC(=O)C IMPPAT3_PHYID013894 CID_102067212 4-Deoxyphysaloactone 4-deoxyphysalolactone CID_102067212 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=CC2)O)Cl)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O))Cl))))))))O)))))O)C InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26+,27+,28+/m0/s1 DSFWZSDSZFDOMA-OEKNZQMESA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CCl;CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID013895 CID_433638 Perulactone perulactone|Perulactone|perulactone(3-o-β-d-glucopyranoside) CID_433638 CHEMBL2005878 CHEBI:168071 CC(=O)OC1CC(O)CC2=CCC3C(C12C)CCC1(C3CCC1C(C(CC1COC(=O)C1C)O)(O)C)C CC=O)OCCCO)CC=CCCCC%106C))CCCC6CCC5CCCCCOC=O)C5C)))))))O))O)C))))))C InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3 ODRFODNLKCBNIK-UHFFFAOYSA-N CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4CCC32)C1 OC1CC(CCCC2CCC3C2CCC2C4CCCCC4CCC32)CO1 O=C1CC(CCCC2CCC3C2CCC2C4CCCCC4=CCC23)CO1 CO;COC(C)=O;CC=C(C)C;COC(=O)C IMPPAT3_PHYID013896 CID_101326885 Perulactone B perulactone b|Perulactone B CID_101326885 CHEBI:175790 O=C1OC[C@H]([C@H]1C)C[C@H]([C@@]([C@]1(O)CC[C@@]2([C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C)O O=COC[C@H][C@H]5C))C[C@H][C@@][C@]O)CC[C@@][C@]5C)CCC[C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C))O InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19?,20-,22-,24+,25+,26+,27-,28+/m1/s1 GRNQXNIWEPWACV-TWHOXUROSA-N CC1CCC(CCCC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CC(CCCC2CCC3C2CCC2C3CCC3CCCC(O)C32)CO1 O=C1CC(CCCC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CO1 COC(=O)C;CO;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID013897 CID_5458763 (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one physalolactone CID_5458763 CHEMBL4210491 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)Cl)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))Cl))))))))O)))))O)C InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3/t16-,17+,18-,20-,21+,23-,24-,25-,26+,27-,28-/m0/s1 XCJUXWOCLLPHII-UXKAJNCKSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CCl;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID013898 CID_53463094 Physalolactone C physalolactone c|Physalolactone C CID_53463094 CC1=C(C)C(=O)OC(C1)C(C1(O)CC=C2C1(C)CCC1C2CC(C2(C1(C)C(=O)C=CC2O)O)Cl)(O)C CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))))))O)C InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3 BSLUVQZIEQFEOT-UHFFFAOYSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CC=C3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CCl;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID013899 CID_443008 Physoperuvine physoperuvine CID_443008 CHEBI:8186 SCHEMBL17274595 MolPort-046-153-867 CN1C2CCCC1(O)CC2 CNCCCCC6O)CC7 InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3 BKWVNPXVPQOROM-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)N2 C1CC2CCC(C1)N2 CN(C)C(O)(C)C IMPPAT3_PHYID013900 CID_333470 Withaperuvin withaperuvin CID_333470 CHEMBL1984607 ZINC000073330915 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)O)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))O))))))))O)))))O)C InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1 XLUKITCTLVOOAW-VQDSAXESSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID013901 CID_127047502 (2R)-2-[(1S)-1-hydroxy-1-[(6S,8R,9S,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one withaperuvin c CID_127047502 CHEMBL3799653 ZINC000119311499 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC=CC(=O)[C@]12C)O)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H]C=CC=CC=O)[C@]%106C)))))))O))))))))O)))))O)C InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20-,22+,24-,25+,26-,27+,28-/m0/s1 IBJZGHYOMSKIJB-IBXPYDNGSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CC=C4CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC1=CC=CC(=O)C1 IMPPAT3_PHYID013902 CID_101293639 (1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one withaperuvin d|Withaperuvin D CID_101293639 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@]3([C@]1(C)C(=O)C[C@@H](O2)[C@@H]3O)O)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@H][C@][C@]6C)C=O)C[C@@H]O7)[C@@H]6O))))))O)))))))))O)))))O)C InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,23-,24-,25-,26+,27-,28-/m0/s1 DMAZCUJZFYKTRY-AURYBRBTSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1 CO;CC1=C(C)C(=O)OCC1;CC(=O)C;COC IMPPAT3_PHYID013903 CID_101293640 (1S,2R,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione withaperuvin e|Withaperuvin E CID_101293640 CHEMBL4094530 ZINC000169638122 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3=O)O2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6=O))))))O3)))))))))O)))))O)C InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3/t16-,17+,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1 DHNMHYCYRGRLRY-WRBJHVENSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34C(C)CCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34C(O)CCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34C(=O)C=CC(=O)C24)O1 C[C@H]1O[C@@]12CC(=O)C=CC2=O;CO;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID013904 CID_73621 4beta-Hydroxywithanolide E 4beta-hydroxywithanolide-e CID_73621 CHEMBL502563 CHEBI:176191 ZINC000042803664 MolPort-046-856-851 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))O)))))O)C InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1 UPBUGICUKQIKTJ-KABTZXSUSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 C[C@H]1O[C@]1(C)C;CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID013905 CID_14186229 23-Hydroxyphysalolactone 23-hydroxyphysalolactone CID_14186229 O=C1OC(C(C(=C1C)C)O)C(C1(O)CCC2(C1(C)CCC1C2CC(C2(C1(C)C(=O)C=CC2O)O)Cl)O)(O)C O=COCCC=C6C))C))O))CCO)CCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))O)))))O)C InChI=1S/C28H39ClO9/c1-13-14(2)22(33)38-21(20(13)32)25(5,34)27(36)11-10-26(35)16-12-17(29)28(37)19(31)7-6-18(30)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-17,19-21,31-32,34-37H,8-12H2,1-5H3 KWITZWMDVMDLJL-UHFFFAOYSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CC1=C(C)C(=O)OCC1;CO;CCl;CC=CC(=O)C IMPPAT3_PHYID013906 CID_101422962 Withaperuvin H withaperuvin h CID_101422962 CHEBI:168660 OC1CS[C@@H]2C3([C@@H](O1)C=CC(=O)[C@]3(C)[C@@H]1[C@@H](C2)[C@]2(O)CC[C@]([C@]2(CC1)C)(O)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)O OCCS[C@@H]C[C@@H]O7)C=CC=O)[C@]6C)[C@@H][C@@H]C%10)[C@]O)CC[C@][C@]5CC9))C))O)[C@][C@H]CC=CC=O)O6))C))C))))O)C)))))))))))))O InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3/t17-,18+,20-,21+,22-,23?,25-,26-,27-,28+,29+,30?/m0/s1 RALUHIBMVXYCHB-BKHUMHIESA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CCCCC4CCC(C)C2C43)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3SCCOC4CCC(O)C2C43)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3SCCOC4C=CC(=O)C2C43)O1 CC(O)OC;CC1=C(C)C(=O)OCC1;CSC;CO;CC=CC(=O)C IMPPAT3_PHYID013907 CID_131751560 Withaperuvin F withaperuvin f CID_131751560 CHEBI:176194 CC1=C(C)C(=O)OC(C1)C(C1(O)CC=C2C1(C)CCC1C2CC2C3(C1(C)C(=O)CC(O2)C3O)O)(O)C CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)CCO7)C6O))))))O)))))))))))))O)C InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3 YZKXYOSYQKJNOD-UHFFFAOYSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1 O=C1C=CCC(CC2CC=C3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC(=O)C;COC IMPPAT3_PHYID013908 CID_101131181 Withaperuvin G withaperuvin g CID_101131181 CHEBI:176189 CC1=C(C)C(=O)O[C@H](C1)[C@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)[C@@H]1O[C@@H]1C3)O2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)[C@@H]O[C@@H]3C7))))))O3)))))))))O)))))O)C InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3/t15-,16+,17+,18+,19+,20+,23-,24-,25+,26+,27+,28-/m0/s1 FHBPSLRPQVOBMG-YOFRDKSCSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CC3CC3C(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(=O)C24)O1 C[C@H]1O[C@@]1(C)C;CO;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@H]1C(=O)C IMPPAT3_PHYID013909 CAS_19573-10-5 N-8-norphysostigmine n-8-norphysostigmine CN=C(Oc1ccc2c(c1)[C@]1(C)CCNC1N2C)O CN=COcccccc6)[C@]C)CCNC5N8C)))))))))))))O InChI=1S/C14H19N3O2/c1-14-6-7-16-12(14)17(3)11-5-4-9(8-10(11)14)19-13(18)15-2/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,18)/t12?,14-/m0/s1 DWMBEPKCENULIA-PYMCNQPYSA-N C1CCC2C(C1)CC1CCCC12 C1CCC2C(C1)NC1NCCC12 c1ccc2c(c1)NC1NCCC21 cOC(O)=NC;cN(C)C(C)NC IMPPAT3_PHYID013910 CID_442077 Eseramine eseramine|eseranine CID_442077 CHEBI:4854 PE4VD738WT SCHEMBL2685980 CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C(=O)NC CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C=O)NC InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1 PYEMNABYODPRPP-BBRMVZONSA-N C1CCC2C(C1)CC1CCCC12 C1CCC2C(C1)NC1NCCC12 c1ccc2c(c1)NC1NCCC21 cOC(=O)NC;cN(C)[C@H](C)N(C(=O)NC)C IMPPAT3_PHYID013911 CID_442113 Physovenine physovenine CID_442113 CHEMBL205231 CHEBI:8188 H67Q5553UW SCHEMBL1666015 CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C CNC=O)Occcccc6)[C@]C)CCO[C@@H]5N8C InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 LXTKNVLLWOLCOV-JSGCOSHPSA-N C1CCC2C(C1)CC1CCCC12 C1CCC2C(C1)NC1OCCC12 c1ccc2c(c1)NC1OCCC21 cOC(=O)NC;cN(C)[C@H](C)OC IMPPAT3_PHYID013912 CID_65719 Eseridine eseridine|geneserine CID_65719 CHEMBL123248 CHEBI:4855 LW9S78L4M8 SCHEMBL1649922 CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C CNC=O)Occcccc6)[C@]C)CCNO[C@@H]6N9C))))C InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1 CNBHDDBNEKKMJH-ZFWWWQNUSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1ONCCC12 c1ccc2c(c1)NC1ONCCC21 cOC(=O)NC;cN(C)[C@H](C)ON(C)C IMPPAT3_PHYID013913 CHEMSPIDER_10217396 Spergulagenic acid a Spergulagenic acid A COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C(=O)O COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C))))))))))))))))C=O)O InChI=1S/C33H50O6/c1-20(34)39-25-12-13-30(5)23(28(25,2)3)11-14-32(7)24(30)10-9-21-22-19-29(4,27(37)38-8)15-17-33(22,26(35)36)18-16-31(21,32)6/h9,22-25H,10-19H2,1-8H3,(H,35,36)/t22-,23-,24+,25-,29-,30-,31+,32+,33-/m0/s1 UYHIXEUNWATGDQ-UBOYTANYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;COC(C)=O;CC(=O)O;CC=C(C)C IMPPAT3_PHYID013914 CID_332671 Zonarol zonarol|Zonarol CID_332671 CHEMBL461471 ZINC000005665458 SCHEMBL2944215 C=C1CC[C@H]2[C@@]([C@@H]1Cc1cc(O)ccc1O)(C)CCCC2(C)C C=CCC[C@H][C@@][C@@H]6CcccO)ccc6O)))))))))C)CCCC6C)C InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3/t17-,19-,21+/m1/s1 CPXDKDFWEZFRKT-QFUCXCTJSA-N CC1CCC2CCCCC2C1CC1CCCCC1 CC1CCC2CCCCC2C1CC1CCCCC1 C=C1CCC2CCCCC2C1Cc1ccccc1 C=C(C)C;cO IMPPAT3_PHYID013915 CID_21594228 Phytolaccagenin phytolaccagenin|Phytolaccagenin CID_21594228 ZINC000096023840 18YX12Q68B SCHEMBL1050612 MolPort-035-706-393 COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)CO)))O))))))))))))))C=O)O InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 CYJWWQALTIKOAG-FLORRLIPSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 COC(C)=O;CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID013916 CID_441939 Phytolaccoside B esculentoside b CID_441939 CHEMBL258392 CHEBI:8194 ZINC000008234239 MolPort-020-005-883 COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)CO)))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))C=O)O InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1 SFZVDNKTWPZIJG-ACNZYQHGSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 COC(C)=O;CO[C@@H](OC)C;CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID013917 CID_44448111 Esculentoside S esculentoside s|Esculentoside S CID_44448111 CHEMBL254344 ZINC000095788050 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)(C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@]C[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C=O)OC)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O16/c1-37(35(52)54-6)11-13-42(36(53)58-34-31(51)29(49)28(48)24(17-43)56-34)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(57-33-30(50)27(47)23(46)18-55-33)39(3,19-44)25(38)9-10-41(26,40)5/h7,21-34,43-51H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1 XPZGXZBKRPZWMJ-IUYHOEDPSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C;COC(C)=O IMPPAT3_PHYID013918 CID_5281716 Isorhapontin isorhapontin|Isorhapontin|isorhapontin(5.4'-dihydroxy -3'-methoxystilbene-3β-d-glucoside) CID_5281716 CHEMBL113339 CHEBI:6053 ZINC000004098629 MolPort-001-740-974 OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/cccccc6)OC)))O)))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 KLPUXMNQDCUPNO-DXKBKAGUSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/c;cOC;cO IMPPAT3_PHYID013919 CID_92123 Picein picein|Picein|salinigrin CID_92123 CHEMBL1512620 CHEBI:8199 ZINC000004098840 2H3ACT49CQ SCHEMBL467772 MolPort-006-111-638 OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 GOZCEKPKECLKNO-RKQHYHRCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cC(C)=O IMPPAT3_PHYID013920 CID_427150 2-(2-Hydroxypropyl)-6-methylpiperidine (2r,2r,6r)-form-2-(2-hydroxypropyl)-6-methylpiperidine CID_427150 CC(CC1CCCC(N1)C)O CCCCCCCCN6)C)))))))O InChI=1S/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3 DVJHWTLBEYCZJZ-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID013921 CID_10948757 Hydroxymatairesinol hydroxymatairesinol CID_10948757 CHEMBL513565 ZINC000040896750 6F59EK4QQH SCHEMBL13505576 COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O COcccccc6O))))C[C@H]C=O)OC[C@@H]5[C@@H]cccccc6)OC)))O)))))O InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 UKHWOLNMBQSCLJ-BIENJYKASA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;cO;COC(=O)C;CO IMPPAT3_PHYID013922 CID_59728533 Liovil liovil CID_59728533 SCHEMBL12427088 COc1cc(ccc1O)C([C@H]1COC[C@@H]1C(c1ccc(c(c1)OC)O)O)O COcccccc6O))))C[C@H]COC[C@@H]5Ccccccc6)OC)))O)))))O)))))))O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)21)19(23)13-9-27-10-14(13)20(24)12-4-6-16(22)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19?,20?/m0/s1 YHYNYYXJMLXPRQ-NILVNCKXSA-N C1CCC(CC2CCCC2CC2CCCCC2)CC1 C1CCC(CC2COCC2CC2CCCCC2)CC1 c1ccc(CC2COCC2Cc2ccccc2)cc1 cOC;cO;COC;CO IMPPAT3_PHYID013923 CID_474540 Procyanidin B6 procyanidin b6|Procyanidin B6 CID_474540 CHEMBL502984 CHEBI:75619 ZINC000042806801 SCHEMBL13999378 Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O))C[C@@H][C@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 GMISZFQPFDAPGI-ZBRHZRBFSA-N C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1 C1CCC(C2CCC3CC(C4CC(C5CCCCC5)OC5CCCCC54)CCC3O2)CC1 c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID013924 CID_179485 Dehydrocrenatine dehydrocrenatine|Dehydrocrenatine CID_179485 ZINC000005141386 MolPort-035-705-721 C=Cc1ncc(c2c1[nH]c1c2cccc1)OC C=Ccncccc6[nH]cc5cccc6)))))))))OC InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3 HJVIUZHNRJYUTG-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC=C;cnc;c[nH]c;cOC IMPPAT3_PHYID013925 CID_5324360 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol picrasidine i|Picrasidine I CID_5324360 ZINC000015118729 MolPort-035-705-726 COc1cnc(c2c1c1cccc(c1[nH]2)O)C=C COccnccc6cccccc6[nH]9))O))))))))C=C InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3 JOHWQLSNGRWJRK-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;cnc;c[nH]c;cO;cC=C IMPPAT3_PHYID013926 CID_5320553 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol picrasidine j|Picrasidine J CID_5320553 CHEMBL3400669 ZINC000015118733 MolPort-035-705-723 CCc1ncc(c2c1[nH]c1c2cccc1O)OC CCcncccc6[nH]cc5cccc6O))))))))))OC InChI=1S/C14H14N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h4-7,16-17H,3H2,1-2H3 BKAUNKSTECWQGT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cOC;cnc;cO IMPPAT3_PHYID013927 CID_13946337 Picrasidine T picrasidine t|Picrasidine T CID_13946337 COc1cnc(c2c1c1cccc(c1[nH]2)O)C1CCCc2[n+]1cc(OC)c1c2[nH]c2c1cccc2O COccnccc6cccccc6[nH]9))O))))))))CCCCc[n+]6ccOC))cc6[nH]cc5cccc6O InChI=1S/C28H24N4O4/c1-35-20-12-29-27(28-22(20)14-6-3-11-19(34)25(14)31-28)17-9-5-8-16-26-23(21(36-2)13-32(16)17)15-7-4-10-18(33)24(15)30-26/h3-4,6-7,10-13,17H,5,8-9H2,1-2H3,(H3,29,31,33,34)/p+1 UFGLDKPJSVKHMA-UHFFFAOYSA-O C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 cOC;cO;cnc;c[nH]c;c[n+](c)C IMPPAT3_PHYID013928 CID_196797 Javanicin A javanicin a|Javanicin A CID_196797 ZINC000005763995 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)CC=C(C1=O)OC)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)CC=CC6=O))OC))))))))C InChI=1S/C21H30O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,10-12,14,16-18,23H,6,8-9H2,1-5H3/t10-,11-,12+,14-,16-,17+,18-,20+,21-/m1/s1 PMUBJHMOAGANDY-DQNWMEBPSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC;CC(=O)OC;CO;CC=C(OC)C(=O)C IMPPAT3_PHYID013929 CID_102060704 Javanicin B javanicin b|Javanicin B CID_102060704 CHEMBL3763943 COC1=CC[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C)OC COC=CC[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C))OC InChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1 XAVWKOCZAFFPBV-IFGFLWCJSA-N CC1CCCC2CC3CCCC4CCC(C)C(C12)C43 OC1CCCC2CC3OCCC4CCC(O)C(C12)C43 O=C1C=CCC2CC3OCCC4C=CC(=O)C(C12)C43 CC=C(OC)C(=O)C;COC(=C(C)C)C(=O)C;CC(O)OC IMPPAT3_PHYID013930 CID_196796 Javanicin C javanicin c|Javanicin C CID_196796 ZINC000031544228 CO[C@H]1O[C@@H]2C[C@H]3CC=C(C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3O)OC)C)C)OC CO[C@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC)))))C)))C)))OC InChI=1S/C22H34O7/c1-20-11(7-8-12(26-4)18(20)24)9-14-21(2)13(10-15(27-5)29-14)22(3,25)19(28-6)16(23)17(20)21/h8,11,13-17,19,23,25H,7,9-10H2,1-6H3/t11-,13-,14-,15+,16+,17-,19-,20+,21-,22+/m1/s1 CMAMLOVJSUVTPI-FGDGJSBZSA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3OCCC4CCCC(C12)C43 O=C1C=CCC2CC3OCCC4CCCC(C12)C43 CO[C@H](C)OC;CC=C(OC)C(=O)C;CO;COC IMPPAT3_PHYID013931 CID_196798 Javanicin D javanicin d|Javanicin D CID_196798 ZINC000255197392 CO[C@H]1O[C@@H]2C[C@H]3CC[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3OC(=O)c1ccc2c(c1)OCO2)OC(=O)C)C)C)OC(=O)C CO[C@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))OC=O)C InChI=1S/C32H40O12/c1-15(33)41-20-10-8-18-12-23-31(4)22(13-24(38-6)43-23)32(5,37)28(42-16(2)34)25(26(31)30(18,3)27(20)35)44-29(36)17-7-9-19-21(11-17)40-14-39-19/h7,9,11,18,20,22-26,28,37H,8,10,12-14H2,1-6H3/t18-,20+,22-,23-,24+,25+,26-,28-,30+,31-,32+/m1/s1 AXKONZQQIZYBRP-UFYCQJCNSA-N CC(CC1CCC2CCCC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 OC1CCCC2CC3OCCC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 O=C(OC1CCC2CCOC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 c1cOCO1;CO[C@H](C)OC;CC(=O)OC;CC(=O)C;CO;cC(=O)OC IMPPAT3_PHYID013932 CID_14887773 Javanicin G javanicin g|Javanicin G CID_14887773 ZINC000138002793 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC))))))))C InChI=1S/C29H36O9/c1-14-17-12-22(30)37-21-11-16-7-9-19(33-4)26(31)28(16,2)25(29(17,21)3)24(23(14)34-5)38-27(32)15-6-8-18-20(10-15)36-13-35-18/h6,8,10,14,16-17,19,21,23-25H,7,9,11-13H2,1-5H3/t14-,16-,17+,19+,21-,23+,24-,25-,28+,29-/m1/s1 DLOHZWDVHHKMDH-QYLHCZBKSA-N CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23 COC;CC(=O)C;CC(=O)OC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID013933 CID_101599480 Javanicin H javanicin h|Javanicin H CID_101599480 ZINC000238731099 COC1=CC[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O COC=CC[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O InChI=1S/C21H30O7/c1-19-10(6-7-11(26-4)17(19)24)8-13-20(2)12(9-14(22)28-13)21(3,25)18(27-5)15(23)16(19)20/h7,10,12-13,15-16,18,23,25H,6,8-9H2,1-5H3/t10-,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1 YTNUXZDLYRIWMT-KPSNQCJISA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 CC=C(OC)C(=O)C;CO;COC;CC(=O)OC IMPPAT3_PHYID013934 CID_14890459 Javanicin I javanicin i|Javanicin I CID_14890459 CHEMBL3763759 ZINC000238756157 COC1=CC[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C(C3=CC(=O)O[C@H](C2)[C@]13C)C)OC COC=CC[C@H][C@@]C6=O))C)[C@H]C=O)C=CC=CC=O)O[C@H]C%12)[C@]%106C)))))))C))OC InChI=1S/C21H24O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,9,11,14,18H,6,8H2,1-5H3/t11-,14-,18-,20+,21-/m1/s1 WZTFFOWLXLVKHV-QKKAGYGWSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1C=C2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23 CC=C(OC)C(=O)C;COC1=C(C)C2=CC(=O)OCC2CC1=O IMPPAT3_PHYID013935 CID_101599481 Javanicin J javanicin j|Javanicin J CID_101599481 ZINC000238737034 CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccc3c(c2)OCO3)[C@H]2[C@@]3([C@H]([C@]1(C)O)CC(=O)O[C@@H]3C[C@@H]1[C@]2(C)C(=O)[C@H](CC1)OC(=O)C)C CC=O)O[C@@H][C@@H]OC=O)cccccc6)OCO5))))))))))[C@H][C@@][C@H][C@]6C)O))CC=O)O[C@@H]6C[C@@H][C@]%10C)C=O)[C@H]CC6))OC=O)C)))))))))))))C InChI=1S/C31H36O12/c1-14(32)40-19-9-7-17-11-22-30(4)21(12-23(34)42-22)31(5,37)27(41-15(2)33)24(25(30)29(17,3)26(19)35)43-28(36)16-6-8-18-20(10-16)39-13-38-18/h6,8,10,17,19,21-22,24-25,27,37H,7,9,11-13H2,1-5H3/t17-,19+,21-,22-,24+,25-,27-,29+,30-,31+/m1/s1 BMFYVFXYNUQBFW-XLQFKORTSA-N CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23 CC(=O)OC;CC(=O)C;cC(=O)OC;c1cOCO1;CO IMPPAT3_PHYID013936 CID_101046541 Javanicin K javanicin k|Javanicin K CID_101046541 COC1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)c1ccccc1)C COC[C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)cccccc6))))))))))))))C InChI=1S/C35H38O10/c1-18-22-16-27(36)44-26-15-21-11-13-24(43-32(38)19-8-6-5-7-9-19)31(37)34(21,2)30(35(22,26)3)29(28(18)40-4)45-33(39)20-10-12-23-25(14-20)42-17-41-23/h5-10,12,14,18,21-22,24,26,28-30H,11,13,15-17H2,1-4H3/t18-,21-,22+,24+,26-,28?,29-,30-,34+,35-/m1/s1 UHCBSYPZCNOULX-GBPNZQBXSA-N CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C2C(C1)CC1CCC(CC(C)C2CCCCC2)C(C)C13 OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C2C(CC2CCC(OC(O)C4CCCCC4)C(O)C23)O1 O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)C(OC(=O)c5ccccc5)CCC4CC(O1)C23 COC;CC(=O)C;cC(=O)OC;CC(=O)OC;c1cOCO1 IMPPAT3_PHYID013937 CID_21770748 Javanicin M javanicin m|Javanicin M CID_21770748 CO[C@H]1[C@H](C)[C@@H]2CC(O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C CO[C@H][C@H]C)[C@@H]CCO)O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)[C@H]C)C=CC6=O))OC))))))))C InChI=1S/C22H34O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15-19,23-24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,16?,17-,18+,19+,21-,22+/m1/s1 OSPJTHRYXNDDDB-ULRVBVHISA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3OCCC4CCCC(C12)C43 O=C1C=CCC2CC3OCCC4CCCC(C12)C43 COC;CC(O)OC;CO;COC(=CC)C(=O)C IMPPAT3_PHYID013938 CID_132472136 [(2S,4S,7R,9R,13S,14R,15S,17S)-4-acetyloxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate javanicin n CID_132472136 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)C)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6CC%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)C)))))))))C InChI=1S/C30H36O10/c1-14-18-12-23(32)39-22-11-17-7-9-20(38-15(2)31)27(33)29(17,3)26(30(18,22)4)25(24(14)35-5)40-28(34)16-6-8-19-21(10-16)37-13-36-19/h6,8,10,14,17-18,20,22,24-26H,7,9,11-13H2,1-5H3/t14-,17-,18+,20+,22-,24+,25?,26?,29+,30-/m1/s1 YCZNVLDLPPSWPK-OCAQMLFFSA-N CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)CCCC4CC(O1)C23 COC;CC(=O)C;CC(=O)OC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID013939 CID_15071457 Javanicin P javanicin p|Javanicin P CID_15071457 CO[C@@H]1[C@@H](O)[C@H]2[C@]3(C)[C@H](CC=C(C3=O)OC)C[C@@H]3[C@]2([C@@]([C@H]1C)(O)CC(=O)O3)C CO[C@@H][C@@H]O)[C@H][C@]C)[C@H]CC=CC6=O))OC)))))C[C@@H][C@]6[C@@][C@H]%10C))O)CC=O)O6))))C InChI=1S/C21H30O7/c1-10-16(27-5)15(23)17-19(2)11(6-7-12(26-4)18(19)24)8-13-20(17,3)21(10,25)9-14(22)28-13/h7,10-11,13,15-17,23,25H,6,8-9H2,1-5H3/t10-,11+,13+,15+,16-,17-,19-,20+,21+/m0/s1 ODMCTGSKLFEEBT-RYSVHCAFSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC;CO;CC=C(OC)C(=O)C;CC(=O)OC IMPPAT3_PHYID013940 CID_101607122 Javanicin Q javanicin q|Javanicin Q CID_101607122 ZINC000238767849 CO[C@@H]1O[C@@H]2C[C@H]3CC=C(C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3O)O)C)C)OC CO[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))O))))C)))C)))OC InChI=1S/C21H32O7/c1-19-10(6-7-11(26-4)17(19)23)8-13-20(2)12(9-14(27-5)28-13)21(3,25)18(24)15(22)16(19)20/h7,10,12-16,18,22,24-25H,6,8-9H2,1-5H3/t10-,12-,13-,14-,15+,16-,18-,19+,20-,21+/m1/s1 OAAVHAREKKHECQ-WRUSTOEESA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3OCCC4CCCC(C12)C43 O=C1C=CCC2CC3OCCC4CCCC(C12)C43 CO[C@@H](C)OC;CC=C(OC)C(=O)C;CO IMPPAT3_PHYID013941 CID_101613414 Javanicin U javanicin u|Javanicin U CID_101613414 ZINC000238784325 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC=O)C)))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O InChI=1S/C23H32O8/c1-10-7-13(29-6)19(27)21(3)12(10)8-15-22(4)14(9-16(25)31-15)23(5,28)20(30-11(2)24)17(26)18(21)22/h7,10,12,14-15,17-18,20,26,28H,8-9H2,1-6H3/t10-,12+,14-,15-,17+,18-,20-,21+,22-,23+/m1/s1 ABTIPEBPCWBGPQ-IAGNTRGHSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CO;CC(=O)OC IMPPAT3_PHYID013942 CID_14356992 Javanicinoside A javanicinoside a|Javanicinoside A CID_14356992 ZINC000169669396 CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)CC=C(C1=O)OC)C CO[C@H][C@H]C)[C@@H]C[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)CC=CC6=O))OC))))))))C InChI=1S/C27H42O11/c1-11-13-9-17(38-25-20(31)19(30)18(29)15(10-28)36-25)37-16-8-12-6-7-14(34-4)24(33)26(12,2)23(27(13,16)3)21(32)22(11)35-5/h7,11-13,15-23,25,28-32H,6,8-10H2,1-5H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+,27-/m1/s1 LVCXTXOWUAONSK-YLCZYMKISA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 CC=C(OC)C(=O)C;COC;C[C@H](O[C@@H](C)OC)OC;CO IMPPAT3_PHYID013943 CID_102060702 Javanicinoside B javanicinoside b|Javanicinoside B CID_102060702 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC[C@@H](C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4C(=O)c2ccc3c(c2)OCO3)OC(=O)C)C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6C=O)cccccc6)OCO5))))))))))OC=O)C))))))C)))C)))OC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H48O16/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-30(44)29(43)28(42)22(13-38)51-34)37(5,46)33(50-16(2)40)26(31(36)35(18,3)32(20)45)27(41)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-26,28-31,33-34,38,42-44,46H,7,9,11-14H2,1-5H3/t18-,20+,22-,23-,24-,25+,26+,28-,29+,30-,31-,33-,34+,35+,36-,37+/m1/s1 SYUJYPKBXQXQBH-ZDYPALQGSA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C(C)C5CCC6CCCC6C5)C(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(C(O)C5CCC6OCOC6C5)C(C12)C43 O=C(c1ccc2c(c1)OCO2)C1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23 CO;C[C@H](O[C@@H](C)OC)OC;CC(=O)C;cC(C)=O;c1cOCO1;CC(=O)OC IMPPAT3_PHYID013944 CID_102060703 Javanicinoside C javanicinoside c|Javanicinoside C CID_102060703 ZINC000255276249 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)C(=C(C4=O)OC)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)C=CC6=O))OC)))C)))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H38O11/c1-11-13-9-17(38-25-20(31)19(30)18(29)15(10-28)36-25)37-16-8-12-6-7-14(34-4)24(33)26(12,2)23(27(13,16)3)21(32)22(11)35-5/h7,12-13,15-20,23,25,28-31H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19+,20-,23-,25+,26+,27-/m1/s1 WKBZETPLWPOXJH-HDPANMDRSA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C)C(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(O)C(C12)C43 O=C1C=CCC2CC3OC(OC4CCCCO4)CC4C=CC(=O)C(C12)C43 CO;C[C@H](O[C@@H](C)OC)OC;CC=C(OC)C(=O)C;COC(=C(C)C)C(=O)C IMPPAT3_PHYID013945 CID_101618822 Javanicinoside D javanicinoside d|Javanicinoside D CID_101618822 ZINC000255258496 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4O)OC)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC)))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3/t11-,13-,14-,15-,16+,17-,18+,19-,20+,21-,23-,24+,25+,26-,27+/m1/s1 PEGCXGNQYFJZJU-ARGVZPBWSA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 CO;C[C@H](O[C@@H](C)OC)OC;CC=C(OC)C(=O)C;COC IMPPAT3_PHYID013946 CID_15127595 Javanicinoside E javanicinoside e|Javanicinoside E CID_15127595 ZINC000255232670 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](C)C=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@@](C)(C[C@H]4OC(=O)/C(=C/C)/C)C(=O)[C@@H]2COC(=O)C2)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@]C)C[C@H]6OC=O)/C=C/C))/C))))))C=O)[C@@H]COC=O)C5))))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C37H52O14/c1-8-16(2)33(45)48-21-13-35(4,31(43)18-10-25(39)47-15-18)23-12-26(51-34-29(42)28(41)27(40)22(14-38)49-34)50-24-11-19-17(3)9-20(46-7)32(44)36(19,5)30(21)37(23,24)6/h8-9,17-19,21-24,26-30,34,38,40-42H,10-15H2,1-7H3/b16-8+/t17-,18+,19+,21-,22-,23+,24-,26+,27-,28+,29-,30-,34+,35-,36+,37-/m1/s1 METUZLXRIWHMAA-PUPKVWQFSA-N CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(CC5CCCCC5)CC2C43)C1 OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(OC5CCCCO5)CC2C43)CO1 O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(OC5CCCCO5)CC2C43)CO1 CO;C[C@H](O[C@@H](C)OC)OC;COC(=CC)C(=O)C;C/C=C(\C)C(=O)OC;CC(C)=O;COC(=O)C IMPPAT3_PHYID013947 CID_101618823 Javanicinoside F javanicinoside f|Javanicinoside F CID_101618823 ZINC000255256583 CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)C)C CO[C@H][C@H]C)[C@@H]C[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)C)))))))))C InChI=1S/C36H48O15/c1-15-19-12-25(50-34-28(41)27(40)26(39)23(13-37)48-34)49-24-11-18-7-9-21(47-16(2)38)32(42)35(18,3)31(36(19,24)4)30(29(15)44-5)51-33(43)17-6-8-20-22(10-17)46-14-45-20/h6,8,10,15,18-19,21,23-31,34,37,39-41H,7,9,11-14H2,1-5H3/t15-,18-,19+,21+,23-,24-,25+,26-,27+,28-,29+,30-,31-,34+,35+,36-/m1/s1 OUXJWBCPXFZMEC-WDPRGFJTSA-N CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 COC;C[C@H](O[C@@H](C)OC)OC;CO;cC(=O)OC;c1cOCO1;CC(=O)C;CC(=O)OC IMPPAT3_PHYID013948 CID_101618824 Javanicinoside G javanicinoside g|Javanicinoside G CID_101618824 ZINC000255201240 CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC)C CO[C@H][C@H]C)[C@@H]C[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC))))))))C InChI=1S/C35H48O14/c1-15-18-12-24(48-33-27(39)26(38)25(37)22(13-36)46-33)47-23-11-17-7-9-20(42-4)31(40)34(17,2)30(35(18,23)3)29(28(15)43-5)49-32(41)16-6-8-19-21(10-16)45-14-44-19/h6,8,10,15,17-18,20,22-30,33,36-39H,7,9,11-14H2,1-5H3/t15-,17-,18+,20+,22-,23-,24+,25-,26+,27-,28+,29-,30-,33+,34+,35-/m1/s1 BXZDDBWHOJGPNH-VTENNHFZSA-N CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 COC;C[C@H](O[C@@H](C)OC)OC;CO;cC(=O)OC;c1cOCO1;CC(=O)C IMPPAT3_PHYID013949 CID_101618825 Javanicinoside H javanicinoside h|Javanicinoside H CID_101618825 ZINC000255256908 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC[C@@H](C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4OC(=O)c2ccc3c(c2)OCO3)OC(=O)C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3/t16-,17+,20-,21-,22-,23+,24-,25+,26-,27+,28-,30-,32+,33+,34-,35+/m1/s1 OWMQOHYLQGALRH-NZFPOBKMSA-N CC(CC1CCC2CC(CC3CCCCC3)CC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43 O=C(OC1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2 CO;C[C@H](O[C@@H](C)OC)OC;CC(=O)C;cC(=O)OC;c1cOCO1;CC(=O)OC IMPPAT3_PHYID013950 CID_101425810 Javanicinoside K javanicinoside k|Javanicinoside K CID_101425810 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4O)OC(=O)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC=O)C))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H42O13/c1-11(30)38-24-21(34)22-26(2)12(6-7-13(37-5)23(26)35)8-16-27(22,3)15(28(24,4)36)9-17(40-16)41-25-20(33)19(32)18(31)14(10-29)39-25/h7,12,14-22,24-25,29,31-34,36H,6,8-10H2,1-5H3/t12-,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/m1/s1 KBQBHYMVMGBFFD-KLDXMBQBSA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 CO;C[C@H](O[C@@H](C)OC)OC;CC=C(OC)C(=O)C;CC(=O)OC IMPPAT3_PHYID013951 CID_44576016 (1S,2S,6S,7S,9R,11S,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione picrasinoside b CID_44576016 CHEMBL451890 ZINC000044350729 OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](C)C=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)C(=C(C4=O)OC)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)C=CC6=O))OC)))C)))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H40O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11,13-14,16-21,24,26,29-32H,8-10H2,1-6H3/t11-,13+,14+,16-,17-,18+,19-,20+,21-,24+,26+,27-,28+/m1/s1 WBJUWMYAOGSXPY-NBTOIYHCSA-N CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C)C(C12)C43 OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(O)C(C12)C43 O=C1C=CCC2CC3OC(OC4CCCCO4)CC4C=CC(=O)C(C12)C43 CO;C[C@H](O[C@@H](C)OC)OC;COC(=CC)C(=O)C;COC(=C(C)C)C(=O)C IMPPAT3_PHYID013952 CHEMSPIDER_4477327 Picrasidine G Picrasidine G COc1cnc(c2c1c1ccccc1[nH]2)C1CCCc2[n+]1cc(OC)c1c2[nH]c2c1cccc2.[Cl-] COccnccc6cccccc6[nH]9)))))))))CCCCc[n+]6ccOC))cc6[nH]cc5cccc6.[Cl-] InChI=1S/C28H24N4O2.ClH/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26;/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31);1H YGIXEKZBQFKWME-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 cOC;[Cl-];cnc;c[nH]c;c[n+](c)C IMPPAT3_PHYID013953 CID_12313347 Nigakilactone B negakilactone-b|nigakilactone b CID_12313347 CHEMBL2228444 CHEBI:80861 ZINC000033833019 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10O))[C@]C)[C@@H]C6)[C@H]C)C=CC6=O))OC))))))))C InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1 DCUOEDHQKMLWHI-PJZZLEGSSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC;CC(=O)OC;CO;COC(=CC)C(=O)C IMPPAT3_PHYID013954 CID_21125501 Nigakilactone F nigakilactone-f|nigakilactone f CID_21125501 CHEMBL4520111 CHEBI:80873 ZINC000006030551 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1 OFOPXAFBCZQTFU-KOEFXMDHSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CO;COC;CC(=O)OC IMPPAT3_PHYID013955 CID_21638425 Hispidol A hispidol a CID_21638425 ZINC000255238535 O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C O[C@@H][C@@H]CO)C)C))O))C[C@@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C30H52O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1 MVWLZBQPRMCRKT-MIMKIQIFSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID013956 CID_10403730 Javacarboline javacarboline|Javacarboline CID_10403730 CCc1c(C)c[n+]2c(-c3[nH]c4c(c3CC2C(=O)O)cccc4)c1C CCccC)c[n+]c-c[nH]ccc5CC9C=O)O)))))cccc6))))))))c6C InChI=1S/C20H20N2O2/c1-4-13-11(2)10-22-17(20(23)24)9-15-14-7-5-6-8-16(14)21-18(15)19(22)12(13)3/h5-8,10,17H,4,9H2,1-3H3,(H,23,24)/p+1 QBLWCDAQUPVYLI-UHFFFAOYSA-O C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1cc[n+]2c(c1)-c1[nH]c3ccccc3c1CC2 c[n+](c)C;c[nH]c;CC(=O)O IMPPAT3_PHYID013957 CID_638215 Methyl nigakinone 45-dimethoxycanthin-6-one|methylnigakinone|Methylnigakinone CID_638215 CHEMBL2386324 CHEBI:80849 ZINC000013482860 MolPort-035-705-660 COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31 COccOC))cncccc6nc%10=O))cccccc96 InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 ATONBUGCNDSBBC-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 cOC;cnc;cn(c)c;c=O IMPPAT3_PHYID013958 CID_11701473 1-Ethoxycarbonyl-beta-carboline 1-carboethoxy-beta-carboline CID_11701473 CHEMBL3401839 ZINC000013383316 SCHEMBL594486 MolPort-039-338-921 CCOC(=O)c1nccc2c1[nH]c1c2cccc1 CCOC=O)cncccc6[nH]cc5cccc6 InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 CFXOOHNXLDSCHT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC(=O)OC;cnc;c[nH]c IMPPAT3_PHYID013959 CID_5318875 Dehydrocrenatidine Kumujian G|dehydrocrenatidine|Dehydrocrenatidine|1-vinyl-4,8-dimethoxy-beta-carboline|1-vinyl-4,8-dimethoxy-β-carboline|vinyl-4,8-dimethoxy-β-carboline CID_5318875 CHEMBL3400675 ZINC000015118731 MolPort-035-705-720 COc1cccc2c1[nH]c1c2c(OC)cnc1C=C COcccccc6[nH]cc5cOC))cnc6C=C InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3 LDWBTKDUAXOZRB-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cOC;c[nH]c;cnc;cC=C IMPPAT3_PHYID013960 CHEMSPIDER_9876198 Kumujian A Kumujian A CCOC(=O)c1nccc2c1[nH]c1c2cccc1 CCOC=O)cncccc6[nH]cc5cccc6 InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 CFXOOHNXLDSCHT-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC(=O)OC;cnc;c[nH]c IMPPAT3_PHYID013961 CID_5317378 Kumujancine kumujancine|kumujansine|Kumujancine CID_5317378 ZINC000014445277 O=Cc1ncc(c2c1[nH]c1c2cccc1)OC O=Ccncccc6[nH]cc5cccc6)))))))))OC InChI=1S/C13H10N2O2/c1-17-11-6-14-10(7-16)13-12(11)8-4-2-3-5-9(8)15-13/h2-7,15H,1H3 NHVDRRXZBKLFSV-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC=O;cnc;c[nH]c;cOC IMPPAT3_PHYID013962 CID_5318284 9H-pyrido[3,4-b]indol-1-ylmethanol 1-hydroxymethyl-beta-carboline CID_5318284 CHEMBL3400674 ZINC000006117774 SCHEMBL11490695 OCc1nccc2c1[nH]c1c2cccc1 OCcncccc6[nH]cc5cccc6 InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2 XKCXIUDPGSNQIQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 CO;c[nH]c;cnc IMPPAT3_PHYID013963 CID_5489428 Kumujantine kumujantine CID_5489428 COc1cn2C(CCCc2c2-c1c1cccc(c1n2)OC)c1ncc(c2c1[nH]c1c2cccc1OC)OC COccnCCCCc6c-c%10cccccc6n9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19,33H,7,10-11H2,1-4H3 MISIMKUOEHFILY-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 c1ccc2c3ccn4c(c-3nc2c1)CCCC4c1nccc2c1[nH]c1ccccc12 cOC;cn(c)C;cnc;c[nH]c IMPPAT3_PHYID013964 CAS_95851-19-7 Kusulactone kusulactone COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)OC(=O)C COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)OC=O)C InChI=1S/C25H34O8/c1-12-8-16(30-7)22(29)23(4)15(12)9-19-24(5)17(23)10-20(31-13(2)26)25(6,33-14(3)27)18(24)11-21(28)32-19/h8,12,15,17-20H,9-11H2,1-7H3/t12-,15+,17-,18-,19-,20-,23+,24-,25+/m1/s1 KKKBNDJGZIGAIY-BHXSRTFPSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CC(=O)OC IMPPAT3_PHYID013965 CID_5320551 Picrasidine E picrasidine e|Picrasidine E CID_5320551 CHEMBL3400676 ZINC000014655510 COC(=O)/C=C/C(=O)c1ncc(c2c1[nH]c1c2cccc1OC)OC COC=O)/C=C/C=O)cncccc6[nH]cc5cccc6OC)))))))))))OC InChI=1S/C18H16N2O5/c1-23-12-6-4-5-10-15-13(24-2)9-19-17(18(15)20-16(10)12)11(21)7-8-14(22)25-3/h4-9,20H,1-3H3/b8-7+ FISAWESAYLLNSY-BQYQJAHWSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC(=O)/C=C/C(=O)OC;cnc;c[nH]c;cOC IMPPAT3_PHYID013966 CID_15341457 Igwhgimymcusqi-uhfffaoysa- picrasidine h|Picrasidine H CID_15341457 OCC(C(=O)c1ncc(c2c1[nH]c1c2cccc1)OC)Cc1ncc(c2c1[nH]c1c2cccc1)OC OCCC=O)cncccc6[nH]cc5cccc6)))))))))OC)))))))Ccncccc6[nH]cc5cccc6)))))))))OC InChI=1S/C28H24N4O4/c1-35-21-12-29-20(25-23(21)16-7-3-5-9-18(16)31-25)11-15(14-33)28(34)27-26-24(22(36-2)13-30-27)17-8-4-6-10-19(17)32-26/h3-10,12-13,15,31-33H,11,14H2,1-2H3 IGWHGIMYMCUSQI-UHFFFAOYSA-N CC(CCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 OC(CCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 O=C(CCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 CO;cOC;cC(C)=O;cnc;c[nH]c IMPPAT3_PHYID013967 CID_5320554 Picrasidine K picrasidine k|Picrasidine K CID_5320554 CCN(CCc1ncc(c2c1[nH]c1c2cccc1O)OC)CC CCNCCcncccc6[nH]cc5cccc6O))))))))))OC))))))))CC InChI=1S/C18H23N3O2/c1-4-21(5-2)10-9-13-18-16(15(23-3)11-19-13)12-7-6-8-14(22)17(12)20-18/h6-8,11,20,22H,4-5,9-10H2,1-3H3 WHNDNAFSCNSTCW-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 CN(C)C;cnc;c[nH]c;cO;cOC IMPPAT3_PHYID013968 CID_5324104 Picrasidine L picrasidine l|Picrasidine L CID_5324104 CHEMBL3400663 O=c1cc2-c3n(c1=O)c1ccccc1c3ccn2C O=ccc-cnc6=O))cccccc6c9ccn%13C InChI=1S/C15H10N2O2/c1-16-7-6-10-9-4-2-3-5-11(9)17-14(10)12(16)8-13(18)15(17)19/h2-8H,1H3 YIFMSNBQADOPBX-UHFFFAOYSA-N CC1CC2CCCC3C4CCCCC4C(C1C)C23 OC1CC2NCCC3C4CCCCC4N(C1O)C23 O=c1cc2[nH]ccc3c-2n(c1=O)c1ccccc31 c=O;cn(C)c;cn(c)c IMPPAT3_PHYID013969 CID_5320555 Picrasidine M picrasidine m|Picrasidine M CID_5320555 CHEMBL3401863 ZINC000014655537 COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3-c1cc(=O)c(=O)n3c1c2cccc1 COcccccc6[nH]cc5cOC))cnc6CCncccc-c6cc=O)c=O)n6cc9cccc6 InChI=1S/C29H22N4O4/c1-36-23-9-5-7-18-25-24(37-2)15-30-19(27(25)31-26(18)23)11-13-32-12-10-17-16-6-3-4-8-20(16)33-28(17)21(32)14-22(34)29(33)35/h3-10,12,14-15,31H,11,13H2,1-2H3 RXCDWRJHTVZARX-UHFFFAOYSA-N CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23 OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31 cOC;c[nH]c;cnc;cn(C)c;c=O;cn(c)c IMPPAT3_PHYID013970 CID_5320557 Picrasidine N picrasidine n|Picrasidine N CID_5320557 CHEMBL3401864 ZINC000014655543 COn1c2c(ncc(c2c2c1cccc2)OC)CCn1ccc2c3-c1cc(=O)c(=O)n3c1c2cccc1 COnccnccc6cc9cccc6)))))))OC)))))CCncccc-c6cc=O)c=O)n6cc9cccc6 InChI=1S/C29H22N4O4/c1-36-25-16-30-20(28-26(25)19-8-4-6-10-22(19)33(28)37-2)12-14-31-13-11-18-17-7-3-5-9-21(17)32-27(18)23(31)15-24(34)29(32)35/h3-11,13,15-16H,12,14H2,1-2H3 HHWIEEOARTXHMA-UHFFFAOYSA-N CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23 OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31 cn(OC)c;cnc;cOC;cn(C)c;c=O;cn(c)c IMPPAT3_PHYID013971 CID_5320558 Picrasidine O picrasidine o|Picrasidine O CID_5320558 CHEMBL1700463 COc1c2-c3c(ccn2C)c2c(n3c(=O)c1=O)cccc2 COcc-ccccn6C))))ccn5c=O)c9=O))))cccc6 InChI=1S/C16H12N2O3/c1-17-8-7-10-9-5-3-4-6-11(9)18-12(10)13(17)15(21-2)14(19)16(18)20/h3-8H,1-2H3 HPAUUBGCMSMJQK-UHFFFAOYSA-N CC1CC2CCCC3C4CCCCC4C(C1C)C23 OC1CC2NCCC3C4CCCCC4N(C1O)C23 O=c1cc2[nH]ccc3c-2n(c1=O)c1ccccc31 cOC;cn(C)c;cn(c)c;c=O IMPPAT3_PHYID013972 CID_11042476 4,8-dimethoxy-9H-pyrido[3,4-b]indole picrasidine p|Picrasidine P CID_11042476 ZINC000015119284 COc1cccc2c1[nH]c1c2c(OC)cnc1 COcccccc6[nH]cc5cOC))cnc6 InChI=1S/C13H12N2O2/c1-16-10-5-3-4-8-12-9(15-13(8)10)6-14-7-11(12)17-2/h3-7,15H,1-2H3 XGHOPBXTZOLJBY-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 c[nH]c;cOC;cnc IMPPAT3_PHYID013973 CID_54714262 Picrasidine Q picrasidine q|Picrasidine Q CID_54714262 CHEMBL2229716 MolPort-039-338-859 COc1c(O)c2nccc3c2n(c1=O)c1ccccc31 COccO)cncccc6nc%10=O))cccccc96 InChI=1S/C15H10N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,18H,1H3 HJFNTSGIQCFHGP-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 cOC;cO;cnc;cn(c)c;c=O IMPPAT3_PHYID013974 CHEMSPIDER_10273029 Picrasidine R Picrasidine R COc1cnc(c2c1c1cccc(c1[nH]2)OC)C(=O)CCC(=O)c1ncc(c2c1[nH]c1c2cccc1OC)OC COccnccc6cccccc6[nH]9))OC)))))))))C=O)CCC=O)cncccc6[nH]cc5cccc6OC)))))))))))OC InChI=1S/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3 LOAYVFVYPWFISK-UHFFFAOYSA-N CC(CCC(C)C1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 OC(CCC(O)C1NCCC2C3CCCCC3NC21)C1NCCC2C3CCCCC3NC21 O=C(CCC(=O)c1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 cOC;cnc;c[nH]c;cC(C)=O IMPPAT3_PHYID013975 CID_5318873 Picrasidine S picrasidine s|Picrasidine S CID_5318873 MolPort-035-705-724 COc1c[n+]2C(CCCc2c2c1c1cccc(c1[nH]2)OC)c1ncc(c2c1[nH]c1c2cccc1OC)OC COcc[n+]CCCCc6cc%10cccccc6[nH]9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1 ZHIAAGUQJJWYBK-UHFFFAOYSA-O C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 cOC;c[n+](c)C;c[nH]c;cnc IMPPAT3_PHYID013976 CHEMSPIDER_4478615 Picrasidine U Picrasidine U COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3-c1c(OC)c(=O)c(=O)n3c1c2cccc1 COcccccc6[nH]cc5cOC))cnc6CCncccc-c6cOC))c=O)c=O)n6cc9cccc6 InChI=1S/C30H24N4O5/c1-37-21-10-6-8-18-23-22(38-2)15-31-19(25(23)32-24(18)21)12-14-33-13-11-17-16-7-4-5-9-20(16)34-26(17)27(33)29(39-3)28(35)30(34)36/h4-11,13,15,32H,12,14H2,1-3H3 LSOSHBWRTOQOFV-UHFFFAOYSA-N CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23 OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31 cn(c)c;cOC;c[nH]c;cnc;cn(C)c;c=O IMPPAT3_PHYID013977 CID_185611 Picrasin A picrasin a|Picrasin A CID_185611 CHEBI:80889 ZINC000033833027 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)C[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)C(=O)[C@H]1COC(=O)C1 COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)C[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)C=O)[C@H]COC=O)C5 InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1 BIJFTRIMTHYJOV-QRWZCSJESA-N CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(C)CC2C43)C1 OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(O)CC2C43)CO1 O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(=O)CC2C43)CO1 COC(=O)C;COC(=CC)C(=O)C;CO;CC(=O)OC;CC(C)=O IMPPAT3_PHYID013978 CID_12313355 picrasin B picrasin b|Picrasin B CID_12313355 CHEMBL4544451 CHEBI:80890 ZINC000056874331 MolPort-035-705-935 COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C COC=CC)[C@@H]CC=O)O[C@H][C@@]6[C@H]C%10=O))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1 GESOKLRVLMVNMO-WCAPFRRUSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2C=CC(=O)C3C4C(=O)CCCC4CC(O1)C23 COC(=C(C)C)C(=O)C;CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID013979 CID_182145 Picrasin C picrasin c|Picrasin C CID_182145 CHEBI:8203 ZINC000008221350 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C[C@@H]C6=O))O)))))))C InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1 XTAVFXFXCFHNNF-SEMNJSAISA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)CCCC4CC(O1)C23 COC;CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID013980 CID_182115 (1S,2S,6S,7R,8S,12R,14S,15S,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione picrasin d|Picrasin D CID_182115 CHEMBL4536816 ZINC000006030554 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@H][C@H][C@@]9[C@@H]C%13)OC=O)C6))))C)))C InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11-,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1 GNPWDPZTRHBTJY-FSJNFLCUSA-N CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23 OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;C1OCCO1;CC(=O)OC IMPPAT3_PHYID013981 CID_182116 Picrasin E picrasin e|Picrasin E CID_182116 CHEBI:80892 ZINC000006030555 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@H][C@][C@@]9[C@@H]C%13)OC=O)C6))))C))O))C InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1 MPKJVOULXZBGDT-ATNJLCLCSA-N CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23 OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;C1OCCO1;CC(=O)OC;CO IMPPAT3_PHYID013982 CID_46173861 Picrasin F picrasin f|Picrasin F CID_46173861 CHEBI:80893 ZINC000056874337 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@][C@][C@@]9[C@@H]C%13)OC=O)C6))))C))O))C)O InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1 PTNGNIZYEVURDF-FCESQLEQSA-N CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23 OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;C1OCCO1;CC(=O)OC;CO IMPPAT3_PHYID013983 CID_182244 Picrasin G picrasin g|Picrasin G CID_182244 CHEBI:80894 ZINC000006031329 COC1=C(C)[C@]2([C@]3([C@H](C1=O)[C@]1(C)[C@@H](C[C@H]3OC(=O)C2)[C@H](C)C[C@@H](C1=O)O)C)O COC=CC)[C@][C@][C@H]C6=O))[C@]C)[C@@H]C[C@H]6OC=O)C%10)))))[C@H]C)C[C@@H]C6=O))O)))))))C))O InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1 WUGDTWXOAUNOCM-NJECMDHZSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2C=CC(=O)C3C4C(=O)CCCC4CC(O1)C23 COC(=C(C)C)C(=O)C;CC(=O)OC;CC(=O)C;CO IMPPAT3_PHYID013984 CID_101603254 (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione picrasinoside a CID_101603254 ZINC000085531534 OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2C(=O)C(=C([C@H]4[C@@]2([C@@H](C3)OC(=O)C4)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10-,12+,13+,14+,15-,16-,18-,19+,20-,23+,25-,26-,27+/m1/s1 WURBSTOWFYGBJO-YZUVTYPKSA-N CC1CC2CCC(C)C3C2C(C1)CC1CCC(CC2CCCCC2)C(C)C13 OC1CC2CCC(O)C3C2C(CC2CCC(OC4CCCCO4)C(O)C23)O1 O=C1CC2C=CC(=O)C3C4C(=O)C(OC5CCCCO5)CCC4CC(O1)C23 CO;CO[C@@H](C)OC;CC(=O)C;COC(=C(C)C)C(=O)C;CC(=O)OC IMPPAT3_PHYID013985 CID_10452259 Nigakilactone A nigakilactone-a CID_10452259 CHEBI:80860 ZINC000033833016 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]O)[C@@H][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1 ZIVURVYGGHVTQO-CUCOLZSJSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CO;CC(=O)OC IMPPAT3_PHYID013986 CID_15573079 9H-Pyrido[3,4-b]indole-1-carboxylic acid 1-carboxy-beta-carboline CID_15573079 CHEMBL3401838 ZINC000013383315 SCHEMBL933660 MolPort-022-442-806 OC(=O)c1nccc2c1[nH]c1c2cccc1 OC=O)cncccc6[nH]cc5cccc6 InChI=1S/C12H8N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-6,14H,(H,15,16) VNPNEGORDFERGK-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c(c1)[nH]c1cnccc12 cC(=O)O;cnc;c[nH]c IMPPAT3_PHYID013987 CID_185556 Nigakilactone C nigakilactone-c CID_185556 CHEBI:80871 ZINC000031502513 CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C=CC6=O))OC))))))))C InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1 JFFUKRBVELYCPJ-FIKFPIMESA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC;CC(=O)OC;COC(=CC)C(=O)C IMPPAT3_PHYID013988 CID_328260 Nigakihemiacetal C nigakihemiacetal-c CID_328260 COC1=CC(C)C2C(C1=O)(C)C1C(O)C(O)C(C3C1(C(C2)OC(C3)O)C)C COC=CCC)CCC6=O))C)CCO)CO)CCC6CC%10)OCC6)O))))C)))C InChI=1S/C21H32O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-18,22-24H,7-8H2,1-5H3 XUBQJRDNLZNZRC-UHFFFAOYSA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3OCCC4CCCC(C12)C43 O=C1C=CCC2CC3OCCC4CCCC(C12)C43 CC=C(OC)C(=O)C;CO;COC(O)C IMPPAT3_PHYID013989 CID_441803 Nigakihemiacetal A nigakihemiacetal-a CID_441803 CHEBI:7567 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)(C)O COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C)O InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1 POGHHDUAPIJTLG-XWNOXRIFSA-N CC1CCCC2CC3CCCC4CCCC(C12)C43 OC1CCCC2CC3OCCC4CCCC(C12)C43 O=C1C=CCC2CC3OCCC4CCCC(C12)C43 COC(=CC)C(=O)C;CO;COC;CC(O)OC IMPPAT3_PHYID013990 CID_467798 Nigakilactone E nigakilactone-e CID_467798 CHEBI:80872 ZINC000031502568 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](OC(=O)C)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]OC=O)C)))[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1 ISYHXQAQWVPQKA-SNPVAWBPSA-N CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CC(=O)OC;COC;CO IMPPAT3_PHYID013991 CID_5315686 Picrasidine A picrasidine a CID_5315686 CHEMBL2229722 ZINC000014655498 COc1cccc2c1[nH]c1c2c(OC)cnc1CCC(=O)c1nccc2c1[nH]c1c2cccc1 COcccccc6[nH]cc5cOC))cnc6CCC=O)cncccc6[nH]cc5cccc6 InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3 MSRXRROCBIUJCG-UHFFFAOYSA-N CC(CCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 OC(CCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 O=C(CCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 cOC;c[nH]c;cnc;cC(C)=O IMPPAT3_PHYID013992 CID_5315685 Picrasidine C picrasidine c CID_5315685 CHEMBL1086620 SCHEMBL10931282 COC(C(=O)c1nccc2c1[nH]c1c2cccc1)CCc1ncc(c2c1[nH]c1c2cccc1OC)OC COCC=O)cncccc6[nH]cc5cccc6))))))))))))))CCcncccc6[nH]cc5cccc6OC)))))))))))OC InChI=1S/C29H26N4O4/c1-35-21-10-6-8-18-24-23(37-3)15-31-20(27(24)33-25(18)21)11-12-22(36-2)29(34)28-26-17(13-14-30-28)16-7-4-5-9-19(16)32-26/h4-10,13-15,22,32-33H,11-12H2,1-3H3 FNSOWPJAPJEOEO-UHFFFAOYSA-N CC(CCCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 OC(CCCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 O=C(CCCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 COC;cOC;cC(C)=O;cnc;c[nH]c IMPPAT3_PHYID013993 CID_21636022 Ncnuksmlrptjbc-nxtblzeosa- picriside a CID_21636022 ZINC000146799585 SCHEMBL16029264 OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)C[C@@H]([C@@H]4[C@@H]([C@@H]23)OC(=O)C4=C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H26O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,10,12,14-19,21-23,25-27H,2-3,5-6H2,1H3/t10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 NCNUKSMLRPTJBC-NXTBLZEOSA-N CC1CC2C(CCCC3C(C)CC(CCC4CCCCC4)C32)C1C CC1C(O)OC2C1CCCC1C(O)CC(COC3CCCCO3)C12 C=C1C(=O)OC2C1CCC=C1C(=O)C=C(COC3CCCCO3)C12 CO;CO[C@@H](C)OC;CC1=CC(=O)C(=C(C)C)C1;C=C1CCOC1=O IMPPAT3_PHYID013994 CID_13855735 Picriside C picriside c|Picriside C CID_13855735 OC[C@H]1O[C@@H](O[C@H]2C/C=C(\C)/CC[C@@H]3[C@H](/C=C/2\C)OC(=O)C3=C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C/C=C\C)/CC[C@@H][C@H]/C=C/%10\C)))OC=O)C5=C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,13-19,21-25H,3-4,6-7,9H2,1-2H3/b10-5+,11-8+/t13-,14-,15-,16+,17+,18-,19+,21+/m0/s1 DMRCRRQHOSAUMP-QQZWNZOASA-N CC1CC2CCC(CC3CCCCC3)CCCCCC2C1C CC1C(O)OC2CCC(OC3CCCCO3)CCCCCC21 C=C1C(=O)OC2C=CC(OC3CCCCO3)CC=CCCC12 CO;CO[C@@H](C)OC;C/C=C(\C)C;C/C(=C\C)C;C=C1CCOC1=O IMPPAT3_PHYID013995 CID_132472101 beta-D-Glucopyranoside, (3R,5S,5aS,6R,7S,8R,8aS)-hexahydro-8,8a-dihydroxy-7-((4-hydroxy-3-methoxybenzoyl)oxy)-3,6-methano-1H-cyclopenta(e)(1,3)dioxepin-5-yl pikuroside CID_132472101 OC[C@@H]1O[C@H](O[C@@H]2O[C@H]3OC[C@]4([C@@H]2[C@@H](C3)[C@@H]([C@H]4O)OC(=O)c2ccc(c(c2)OC)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]O[C@@H]O[C@H]OC[C@][C@@H]7[C@@H]C7)[C@@H][C@H]5O))OC=O)cccccc6)OC)))O))))))))))O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C23H30O14/c1-32-11-4-8(2-3-10(11)25)20(30)36-18-9-5-13-33-7-23(31,19(18)29)14(9)21(35-13)37-22-17(28)16(27)15(26)12(6-24)34-22/h2-4,9,12-19,21-22,24-29,31H,5-7H2,1H3/t9-,12+,13-,14-,15+,16-,17+,18+,19-,21+,22-,23-/m1/s1 DTNNYXMHYVWWHO-RYLNZNLUSA-N CC(CC1CC2CCC3CC(CC4CCCCC4)C2C1C3)C1CCCCC1 OC(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)C1CCCCC1 O=C(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)c1ccccc1 CO;CO[C@@H](C)O[C@@H](O[C@H](C)OC)C;cC(=O)OC;cOC;cO IMPPAT3_PHYID013996 CID_129011779 Kutkosid kutkosid|kutkoside|10-o-vaniloylcatalpol (kutkoside)|10-o-vaniloylcatalpol (kutkoside)|Kutkoside CID_129011779 OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)c4ccc(c(c4)OC)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]COC=O)cccccc6)OC)))O))))))))O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15+,16-,17+,18-,19+,21+,22-,23-/m1/s1 JANLDILJJLTVDB-NGOGGKKYSA-N CC(CCC12CC1CC1CCCC(CC3CCCCC3)C12)C1CCCCC1 OC(OCC12OC1CC1CCOC(OC3CCCCO3)C12)C1CCCCC1 O=C(OCC12OC1CC1C=COC(OC3CCCCO3)C12)c1ccccc1 CO;CO[C@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC;cOC;cO IMPPAT3_PHYID013997 CID_13848081 Veronicoside veronicoside|Veronicoside CID_13848081 ZINC000067911245 MolPort-005-945-224 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 GOHHRVCULPSXEU-RWORTQBESA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC IMPPAT3_PHYID013998 CID_131750182 Kutkin kutkin|Kutkin CID_131750182 OC[C@H]1O[C@@H](OC(=O)c2ccc(c(c2)OC)OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.O.O OC[C@H]O[C@@H]OC=O)cccccc6)OC)))OC=O)/C=C/cccccc6))))))))))))))))[C@@H][C@H][C@@H]6O))O))O.O.O InChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13;;/h2-11,17,19-21,23-24,26-28H,12H2,1H3;2*1H2/b10-7+;;/t17-,19-,20+,21-,23+;;/m1../s1 XSIQHIDJSCQWBB-QHJBZRDQSA-N CC(CCC1CCCCC1)CC1CCC(C(C)CC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(C(O)OC2CCCCO2)CC1 O=C(C=Cc1ccccc1)Oc1ccc(C(=O)OC2CCCCO2)cc1 CO;O;cC(=O)O[C@@H](C)OC;cOC;c/C=C/C(=O)Oc IMPPAT3_PHYID013999 CID_289085 Formocortal formocortal|kutkisterol CID_289085 CHEMBL1989587 CHEBI:135834 ZINC000004216336 8E21R0Z4M5 SCHEMBL4353 ClCCOC1=CC2=C(C=O)C[C@@H]3[C@]([C@]2(CC1)C)(F)[C@@H](O)C[C@]1([C@H]3C[C@@H]2[C@]1(OC(O2)(C)C)C(=O)COC(=O)C)C ClCCOC=CC=CC=O))C[C@@H][C@][C@]6CC%10))C))F)[C@@H]O)C[C@][C@H]6C[C@@H][C@]5OCO5)C)C)))C=O)COC=O)C)))))))))C InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1 QNXUUBBKHBYRFW-QWAPGEGQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 C1CCC2C(C1)CCC1C2CCC2C1CC1OCOC12 C1=CC2=CCC3C(CCC4C3CC3OCOC34)C2CC1 CCl;CC(C)=O;COC(C)=O;COC(=CC(=C(C=O)C)C)C;CF;CO;CC1(C)OCCO1 IMPPAT3_PHYID014000 CAS_752225-57-3 Piscrocin B piscrocin b OC(=O)CC1c2cocc2C(C1O)O OC=O)CCccocc5CC8O))O InChI=1S/C9H10O5/c10-7(11)1-4-5-2-14-3-6(5)9(13)8(4)12/h2-4,8-9,12-13H,1H2,(H,10,11) DTHUVZQMVMVXNB-UHFFFAOYSA-N C1CC2CCCC2C1 C1CC2COCC2C1 c1occ2c1CCC2 CC(=O)O;coc;CO IMPPAT3_PHYID014001 CID_14081907 Bartsioside bartsioside CID_14081907 OCC1=CC[C@@H]2[C@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCC=CC[C@@H][C@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9+,10+,11+,12-,13+,14-,15-/m0/s1 FCHJZJFIDNMNBS-DNRYLMBSSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CC=C(C)C;CO[C@@H](O[C@H]1CCC=CO1)C IMPPAT3_PHYID014002 CID_5281320 Cucurbitacin F cucurbitacin f CID_5281320 CHEMBL488312 CHEBI:3945 ZINC000008221372 X8WI6P1NLN O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))C[C@@H]6O))C)C InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 AOHIGMQGPFTKQX-QZPKXHNASA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;CC=C(C)C;CC(=O)C;C/C=C/C(C)=O IMPPAT3_PHYID014003 CID_5281322 Cucurbitacin O cucurbitacin o CID_5281322 CHEBI:3950 ZINC000008221375 SCHEMBL10307358 O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C O[C@@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))C[C@@H]6O))C)C InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 AOHIGMQGPFTKQX-SSGGGWRTSA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;CC=C(C)C;CC(=O)C;C/C=C/C(C)=O IMPPAT3_PHYID014004 CID_441822 Cucurbitacin P cucurbitacin p CID_441822 CHEBI:3951 ZINC000004097807 SCHEMBL10307359 O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C O[C@@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)CCCO)C)C)))))O)C)))O))))C))))))))C[C@@H]6O))C)C InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 VVBWBGOEAVGFTN-SYJGCRHZSA-N CC1CC2CCCC2C2CCC3CCCCC3C12 OC1CC2CCCC2C2CCC3CCCCC3C12 O=C1CC2CCCC2C2CC=C3CCCCC3C12 CO;CC=C(C)C;CC(=O)C;CC(C)=O IMPPAT3_PHYID014005 CID_443353 10-Deoxygeniposidic acid deoxygeniposidic acid CID_443353 CHEBI:695 ZINC000004102165 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))C))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 HOKQPTUPMSNUAF-OGJQONSISA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=C(C)C IMPPAT3_PHYID014006 CID_2737368 4-Fluoro-2-methoxyphenol f-apocynin CID_2737368 ZINC000000403476 SCHEMBL1331704 MolPort-000-165-923 COc1cc(F)ccc1O COcccF)ccc6O InChI=1S/C7H7FO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3 OULGLTLTWBZBLO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cF;cO IMPPAT3_PHYID014007 CID_10077799 Isocorilagin isocorilagin CID_10077799 ZINC000029335511 O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1 TUSDEZXZIZRFGC-LNBIJUBGSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C2)C1)C1CCCCC1 OC(OC1CC2CC(COC(O)C3CCCCC3C3CCCCC3C(O)O2)O1)C1CCCCC1 O=C(OC1CC2CC(COC(=O)c3ccccc3-c3ccccc3C(=O)O2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@H](C)OC IMPPAT3_PHYID014008 CID_21633105 Mussaenosidic acid mussaenosidic acid CID_21633105 CHEMBL3426657 CHEBI:167726 ZINC000028538287 SCHEMBL2636258 MolPort-001-740-916 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 VLCHQFXSBHIBRV-NJPMDSMTSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID014009 CID_44558935 Picracin picracin CID_44558935 CHEMBL506658 ZINC000042834151 CC(=O)OC(/C=C/C(=O)[C@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@@H](C2(C)C)O)C)C)(O)C)(C)C CC=O)OC/C=C/C=O)[C@][C@H][C@H]O)C[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6C[C@H]O)[C@@H]C6C)C))O)))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H50O7/c1-18(33)39-27(2,3)13-12-24(36)32(9,38)25-22(35)17-31(8)23-11-10-19-20(16-21(34)26(37)28(19,4)5)29(23,6)14-15-30(25,31)7/h10,12-13,20-23,25-26,34-35,37-38H,11,14-17H2,1-9H3/b13-12+/t20-,21+,22-,23-,25+,26+,29+,30-,31+,32-/m1/s1 IKSJKQPSKMJELE-AZNKJVNPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;COC(C)=O;C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID014010 CID_71307080 6-O-Cinnamoylcatalpol picroside 1 CID_71307080 ZINC000096023873 MolPort-020-005-735 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 BSYHSWKTXMTFNF-NTLZGZQOSA-N CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12 OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC IMPPAT3_PHYID014011 CID_5910 Pilocarpine pilocarpine CID_5910 CHEMBL550 CHEBI:8207 ZINC000000075008 01MI4Q9DI3 SCHEMBL15146 MolPort-002-512-506 CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C CC[C@@H]C=O)OC[C@@H]5Cccncn5C InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 QCHFTSOMWOSFHM-WPRPVWTQSA-N CC1CCC(CC2CCCC2)C1 OC1CC(CC2CNCN2)CO1 O=C1CC(Cc2cnc[nH]2)CO1 COC(=O)C;cnc;cn(C)c IMPPAT3_PHYID014012 CID_56996345 1-Methyl-2-pentylpiperidine 1-methyl-2-pentylpiperidine CID_56996345 SCHEMBL4298771 CCCCCC1CCCCN1C CCCCCCCCCCN6C InChI=1S/C11H23N/c1-3-4-5-8-11-9-6-7-10-12(11)2/h11H,3-10H2,1-2H3 WZOYRGBRWGGWJE-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C)C IMPPAT3_PHYID014013 CID_5317271 Eugenone eugenone|2,4,6-trimethoxybenzoyl acetone(eugenone)|2,4,6-trimethoxybenzoyl acetone(eugenone)|eugenone|Eugenone CID_5317271 CHEBI:169678 Q49DQ8CSTB SCHEMBL22498722 COc1cc(OC)cc(c1C(=O)CC(=O)C)OC COcccOC))ccc6C=O)CC=O)C)))))OC InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3 ZYRBXTNFHYZHSK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O;CC(C)=O IMPPAT3_PHYID014014 CID_641296 4,4'-Dimethoxystilbene 4-4'-dimethoxy-stilbene|4,4'-dimethoxy-trans-stilbene|4,4'-dimethoxystilbene|4,4'-dimethoxy-trans-stilbene|photoanethole|4,4'- dimethoxy-trans-stilbene CID_641296 CHEMBL310102 ZINC000000034683 SCHEMBL699457 MolPort-000-255-145 COc1ccc(cc1)/C=C/c1ccc(cc1)OC COcccccc6))/C=C/cccccc6))OC InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+ CAWFCZIEFIQKRV-ONEGZZNKSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c IMPPAT3_PHYID014015 CID_21240 Benzene, 1-methyl-4-(2-methylpropyl)- 1-methyl-4-isobutylbenzene CID_21240 ZINC000002037391 SCHEMBL196656 CC(Cc1ccc(cc1)C)C CCCcccccc6))C))))))C InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 VCGBZXLLPCGFQM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID014016 CID_84398 2-Prop-1-enyl-p-cymene 1-methyl-4-(1-propenyl)-benzene CID_84398 CHEBI:88593 CC=Cc1cc(ccc1C)C(C)C CC=Ccccccc6C))))CC)C InChI=1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3 IRICXAFZMINCTB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC IMPPAT3_PHYID014017 CID_570529 Longifolene-(V4) longifolene-(v4) CID_570529 CC1(C)CC=CC2(C3C1CC2(C)CC3)C CCC)CC=CCCC7CC5C)CC6))))))C InChI=1S/C15H24/c1-13(2)7-5-8-15(4)11-6-9-14(15,3)10-12(11)13/h5,8,11-12H,6-7,9-10H2,1-4H3 KDCDEJOGNTYMEQ-UHFFFAOYSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1=CC2C3CCC2C(CC1)C3 CC=CC IMPPAT3_PHYID014018 CID_545130 Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester butanoic acid,2-methyl-,4-methoxy-2-(3-methyloxiranyl) phenyl ester CID_545130 CHEBI:174474 CCC(C(=O)Oc1ccc(cc1C1OC1C)OC)C CCCC=O)Occcccc6COC3C))))))OC))))))))C InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3 VXWVNVFBEJTTKA-UHFFFAOYSA-N C1CCC(C2CC2)CC1 C1CCC(C2CO2)CC1 c1ccc(C2CO2)cc1 cOC(C)=O;cC1OC1C;cOC IMPPAT3_PHYID014019 CID_131752583 Glucinol glucinol CID_131752583 CHEBI:156275 CO[C@H]1O[C@@H](OC2[C@@H](O)[C@H](O)C([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O CO[C@H]O[C@@H]OC[C@@H]O)[C@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H22O11/c1-21-11-8(19)5(16)9(20)12(23-11)22-10-6(17)3(14)2(13)4(15)7(10)18/h2-20H,1H3/t2?,3-,4+,5-,6-,7-,8-,9+,10?,11-,12+/m0/s1 KZSXJTYOPKQNLT-YBVMVLDASA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1CCC(OC2CCCCO2)CC1 CO[C@@H](C)O[C@H](OC)C;CO IMPPAT3_PHYID014020 CID_53445306 6-Benzyl-2-amino-1H-purine purine, amino 6-benzyl CID_53445306 SCHEMBL72543 Nc1nc(Cc2ccccc2)c2c(n1)nc[nH]2 NcncCcccccc6)))))))ccn6)nc[nH]5 InChI=1S/C12H11N5/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10/h1-5,7H,6H2,(H3,13,14,15,16,17) SQGYWYIDSFRISU-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(CC2NCNC3NCNC23)CC1 c1ccc(Cc2ncnc3nc[nH]c23)cc1 cN;cnc;c[nH]c IMPPAT3_PHYID014021 CID_611672 2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one isoangenomalin CID_611672 CHEMBL1467672 MolPort-001-913-431 CC(=C)C1Cc2c(O1)cc1c(c2)ccc(=O)o1 CC=C)CCccO5)cccc6)ccc=O)o6 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3 VMWUHWZFDITAOL-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3c(cc2o1)OCC3 C=C(C)C;cOC;c=O;coc IMPPAT3_PHYID014022 CID_15599441 24-nor-cholest-5,22E-dien-3beta-ol 24-norcholest-5,22-dien-3beta-ol CID_15599441 ZINC000136042534 SCHEMBL21231098 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(C)C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/CC)C))))C))))))C))))))))C6))C InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3/b7-6+/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 BKWBRNDZAJHCMT-LMLIWZCBSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C/C=C/C IMPPAT3_PHYID014023 CID_3032412 Methyl isopimarate me-isopimarate|methyl isopimarate|Methyl isopimarate CID_3032412 COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CC[C@](C1)(C)C=C)C COC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CC[C@]C6)C)C=C))))))))))C InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20+,21+/m0/s1 QMZKBAQNFAMESG-GBMAXXPESA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID014024 CID_13710755 Methyl levopimarate methyl levopimarate CID_13710755 ZINC000034130232 ZOE40MQK34 COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=CC[C@H]21)C(C)C)C COC=O)[C@]C)CCC[C@][C@H]6CCC=CC=CC[C@H]%106)))CC)C))))))))C InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 SGPKKYHABMKBPF-UYWIDEMCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CCC2C(=C1)CCC1CCCCC12 COC(C)=O;CC1=CCCC(=C1)C IMPPAT3_PHYID014025 CID_14697 Methyl dehydroabietate methyl dehydroabietate CID_14697 CHEMBL12798 ZINC000001691180 4P47O55S2W SCHEMBL15526779 MolPort-042-923-459 COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C COC=O)[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1 PGZCJOPTDHWYES-HMXCVIKNSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 COC(C)=O IMPPAT3_PHYID014026 CID_13710768 Methyl neoabietate methyl neoabietate|methyl neoabiatate|neoabietic acid methyl ester|me-neoabietate CID_13710768 0EDG0WM942 COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C COC=O)[C@]C)CCC[C@][C@H]6CCC=CC=CC)C))CC[C@H]%106)))))))))C InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13,17-18H,6-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 XLNYKQDSHLEWFW-UYWIDEMCSA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1C=C2CCC3CCCCC3C2CC1 COC(C)=O;CC(=CC(=C(C)C)C)C IMPPAT3_PHYID014027 CAS_8006-64-2 Turpentine turpentine CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O CCOC=O)CCC=O)OCC)))))CC=O)OCC)))))O InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 DOOTYTYQINUNNV-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID014028 CID_88792 2-tert-Butyl-1,4-dimethoxybenzene 1,4-dimethoxy-2-tert-butylbenzene CID_88792 ZINC000005439787 9SXS8Y6R6Z SCHEMBL799846 MolPort-005-942-268 COc1ccc(c(c1)C(C)(C)C)OC COcccccc6)CC)C)C)))OC InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3 ALVJDUNBMKMTDC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID014029 CID_11095273 1-(4-Hydroxyphenyl)propane-1,2,3-triol 1-(4-hydroxyphenyl)-1,2,3-propanetriol CID_11095273 CHEMBL1836129 CHEBI:173248 SCHEMBL7740121 OCC(C(c1ccc(cc1)O)O)O OCCCcccccc6))O)))))O))O InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2 DGMSJCVOBYTYTE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID014030 CID_567757 Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl- verbenyl ethyl ether CID_567757 SCHEMBL16634291 CCOC1C=C(C)C2CC1C2(C)C CCOCC=CC)CCC6C4C)C InChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3 LQQWUEVOGQWTBB-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC;CC=C(C)C IMPPAT3_PHYID014031 CID_85807708 4-Hydroxy-4-isopropyl-2-cyclohexene-1-one 4-hydroxy-cryptone|4-Hydroxy-crypton CID_85807708 CC(C1(O)CCC(=O)C=C1)C CCCO)CCC=O)C=C6))))))C InChI=1S/C9H14O2/c1-7(2)9(11)5-3-8(10)4-6-9/h3,5,7,11H,4,6H2,1-2H3 CONYQDCNFROMMQ-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC=CC(=O)C IMPPAT3_PHYID014032 CID_91463 Sobrerol sobrerol|Sobrerol CID_91463 CHEMBL2228862 CHEBI:134802 SCHEMBL1649171 CC1=CCC(CC1O)C(O)(C)C CC=CCCCC6O)))CO)C)C InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3 OMDMTHRBGUBUCO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID014033 CID_443473 Palustradiene palustradiene+ CID_443473 CHEBI:29659 SCHEMBL21683296 CC(C1=CC2=C(CC1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C CCC=CC=CCC6))[C@@]C)CCCC[C@@H]6CC%10)))C)C))))))))))C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1 KEQXEEMBFONZBL-AZUAARDMSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=C(CC1)C1CCCCC1CC2 CC1=CC(=C(C)CC1)C IMPPAT3_PHYID014034 CID_443471 Levopimaradiene levopimaradiene|levopimaradiene++ CID_443471 CHEBI:29616 CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C CCC=CC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1 ASPVQUYRFYUDSC-CMKODMSKSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CCC2C(=C1)CCC1CCCCC12 CC1=CCCC(=C1)C IMPPAT3_PHYID014035 CID_11694869 Dehydroabietadienal dehydroabietal|Dehydroabietal CID_11694869 CHEMBL1080038 CHEBI:52487 SCHEMBL2728308 O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C O=C[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 YCLCHPWRGSDZKL-SLFFLAALSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC=O IMPPAT3_PHYID014036 CID_443472 Neoabietadiene neoabietadiene+++ CID_443472 CHEBI:29651 SCHEMBL21683371 CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C CC=CCC[C@H]C=C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 MRRHSEMHYVQUFK-CMKODMSKSA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1C=C2CCC3CCCCC3C2CC1 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID014037 CID_91747188 (11E,13Z)-Labdadien-8-ol (11,13)labdadien-8-ol|(11e, 13z)labdadie-n-8-ol CID_91747188 C/C=C(/C=C/[C@H]1C(C)(O)CCC2[C@]1(C)CCCC2(C)C)\C C/C=C/C=C/[C@H]CC)O)CCC[C@]6C)CCCC6C)C)))))))))))))\C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9+,15-7+/t16?,17-,19+,20?/m1/s1 FUOYNUQYIXMTMU-LVAPLMRQSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C/C=C(C)/C=C/C;CO IMPPAT3_PHYID014038 CID_5318033 Hexacosyl (E)-ferulate hexacosyl ferulate|hexacosyl-ferulate|hexacosylferulate CID_5318033 ZINC000085508101 MolPort-023-298-977 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O InChI=1S/C36H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-40-36(38)30-28-33-27-29-34(37)35(32-33)39-2/h27-30,32,37H,3-26,31H2,1-2H3/b30-28+ LMNZEDXMWAJKBB-SJCQXOIGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID014039 CID_73202 Pinobanksin pinobanksin CID_73202 CHEMBL608410 CHEBI:28103 ZINC000014806381 BK3ABR33DT SCHEMBL1045054 MolPort-001-741-626 Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O OcccO[C@H]cccccc6))))))[C@H]C=O)c6cc%10)O))))O InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 SUYJZKRQHBQNCA-LSDHHAIUSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID014040 CID_5280457 Pinosylvin pinosylvin CID_5280457 CHEMBL101506 CHEBI:17323 ZINC000000901115 881R434AIB SCHEMBL454262 MolPort-000-880-993 Oc1cc(/C=C/c2ccccc2)cc(c1)O Occc/C=C/cccccc6))))))))ccc6)O InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ YCVPRTHEGLPYPB-VOTSOKGWSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;c/C=C/c IMPPAT3_PHYID014041 CID_121493613 Pseudocarene beta-carene CID_121493613 RTR3M4S6PR C=C1CC[C@H]2[C@@H](C1)C2(C)C C=CCC[C@H][C@@H]C6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 LCWMKIHBLJLORW-DTWKUNHWSA-N CC1CCC2CC2C1 CC1CCC2CC2C1 C=C1CCC2CC2C1 C=C(C)C IMPPAT3_PHYID014042 CID_5281719 Pinosylvin methyl ether 3-hydroxy-5-methoxystilbene|pinosylvin monomethyl ether CID_5281719 CHEMBL186366 CHEBI:8227 ZINC000000899172 SCHEMBL1650247 MolPort-000-881-539 COc1cc(/C=C/c2ccccc2)cc(c1)O COccc/C=C/cccccc6))))))))ccc6)O InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+ JVIXPWIEOVZVJC-BQYQJAHWSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cO;cOC;c/C=C/c IMPPAT3_PHYID014043 CID_3084276 14-Hydroxytetradecanoic acid 14-hydroxytetradecanoic acid CID_3084276 CHEBI:77168 ZINC000014510370 SCHEMBL150421 MolPort-035-681-547 OCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCC=O)O InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17) JOSXCARTDOQGLV-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID014044 CID_101651530 (+)-1,2-Didehydropinidinol (+)-1,2-dehydropinidinol CID_101651530 C[C@H](C[C@H]1CCCC(=N1)C)O C[C@H]C[C@H]CCCC=N6)C)))))))O InChI=1S/C9H17NO/c1-7-4-3-5-9(10-7)6-8(2)11/h8-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1 BVHCJQPMRVMDBC-RKDXNWHRSA-N C1CCCCC1 C1CCNCC1 C1=NCCCC1 CC(C)=NC;CO IMPPAT3_PHYID014045 CID_12314311 Pinifolic Acid (+)-pinifolic-acid|pinifolic acid CID_12314311 CHEMBL2048915 OC(=O)C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C OC=O)C[C@H]CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))))))))C InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20+/m0/s1 HPQKNJHVWUWAOR-QBSBYYDBSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC(=O)O;C=C(C)C IMPPAT3_PHYID014046 CID_535389 Isolongifolan-8-ol isolongifolan-8-ol|Isolongifolan-8-ol CID_535389 OC1CCC(C23C1C(C)(C)C(C3)CC2)(C)C OCCCCCC6CC)C)CC5)CC6))))))C)C InChI=1S/C15H26O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10-12,16H,5-9H2,1-4H3 VJCRIDPUJYUCNH-UHFFFAOYSA-N C1CCC23CCC(CC2C1)C3 C1CCC23CCC(CC2C1)C3 C1CCC23CCC(CC2C1)C3 CO IMPPAT3_PHYID014047 CID_6430793 (2S,5R,8R)-2,5-dimethyl-8-propan-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ol cis-muurol-5-en-4a-ol|cis-muurol-5en-4-α-ol|cis-muurolol-5-en-4-α-ol|cis-Muurol-5-en-4-alpha-ol CID_6430793 CC([C@H]1CC[C@H](C2C1=C[C@@](C)(O)CC2)C)C CC[C@H]CC[C@H]CC6=C[C@@]C)O)CC6))))))C)))))C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h9-13,16H,5-8H2,1-4H3/t11-,12-,13?,15+/m1/s1 IHEUASSNMSDWFX-BDMBVICOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC(=CC)C;CO IMPPAT3_PHYID014048 CID_12850245 (R)-m-Menth-1(6)-en-8-ol (r)-m-menth-1(6)-en-8-ol CID_12850245 SCHEMBL10996248 CC1=CCCC(C1)C(O)(C)C CC=CCCCC6)CO)C)C InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,9,11H,4,6-7H2,1-3H3 KIFOHQUNUIDIGN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID014049 CID_31261 Acetylacetone 2,4-pentanedione CID_31261 CHEMBL191625 CHEBI:14750 ZINC000004720638 46R950BP4J SCHEMBL1608 MolPort-000-871-954 CC(=O)CC(=O)C CC=O)CC=O)C InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 YRKCREAYFQTBPV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID014050 CID_82452 3-(4-Hydroxyphenyl)-1-propanol 3-(4-hydroxyphenyl)-1-propanol CID_82452 ZINC000002242702 1DJM7P148S SCHEMBL274830 MolPort-003-927-527 OCCCc1ccc(cc1)O OCCCcccccc6))O InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2 NJCVPQRHRKYSAZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO IMPPAT3_PHYID014051 CID_44258710 Sylpin 3-me ether-3,4,5,6-tetrahydroxy-8-methylflavone CID_44258710 CHEBI:175018 ZINC000014761154 COc1c(oc2c(c1=O)c(O)c(cc2C)O)c1ccc(cc1)O COccoccc6=O))cO)ccc6C)))O))))))cccccc6))O InChI=1S/C17H14O6/c1-8-7-11(19)13(20)12-14(21)17(22-2)16(23-15(8)12)9-3-5-10(18)6-4-9/h3-7,18-20H,1-2H3 BUWDKAOCACVEON-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID014052 CID_5316874 3,5-Dimethoxystilbene 35-dimethoxystilbene CID_5316874 CHEMBL188181 CHEBI:173733 ZINC000001676026 DWA4D52V24 SCHEMBL918726 MolPort-000-881-878 COc1cc(/C=C/c2ccccc2)cc(c1)OC COccc/C=C/cccccc6))))))))ccc6)OC InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ BIYGTLDPTJMNET-CMDGGOBGSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c IMPPAT3_PHYID014053 CID_10006384 Quercetin 3-O-(6''-acetyl-glucoside) 6-o-ac-hirsutrin CID_10006384 CHEMBL250695 ZINC000004349592 MolPort-001-740-678 CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O CC=O)OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 IGLUNMMNDNWZOA-LNNZMUSMSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;COC(C)=O;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID014054 CID_245310 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid 8alpha-8-hydroxy-12-oxo-13-abieten-18-oic acid CID_245310 CC(C1=CC2(O)CCC3C(C2CC1=O)(C)CCCC3(C)C(=O)O)C CCC=CCO)CCCCC6CC%10=O))))C)CCCC6C)C=O)O)))))))))))))C InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23) BDGVLOCEQIJJDJ-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1C=CC2CCC3CCCCC3C2C1 CC=C(C)C(=O)C;CO;CC(=O)O IMPPAT3_PHYID014055 CID_225735 Ethyl 2,3-dibromo-3-phenylpropanoate ethyl 23-dibromo-3-phenylpropanoate CID_225735 CHEMBL2252070 SCHEMBL6579990 MolPort-001-768-080 CCOC(=O)C(C(c1ccccc1)Br)Br CCOC=O)CCcccccc6))))))Br))Br InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 CCYOCUPSKJUNMD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;CBr IMPPAT3_PHYID014056 CID_91748537 m-Menth-1-en-8-ol m-menth-1-en-8-ol CID_91748537 CC1=CC(CCC1)C(O)(C)C CC=CCCCC6)))CO)C)C InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h7,9,11H,4-6H2,1-3H3 WXGGKAIQYISKCW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID014057 CID_524200 Silveterpinolene m-mentha-1,3(8)-diene CID_524200 CC1=CC(=C(C)C)CCC1 CC=CC=CC)C))CCC6 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7H,4-6H2,1-3H3 BXZMJUJBUSHRMV-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID014058 CID_17616 2-(3-Acetyl-2,2-dimethylcyclobutyl)acetaldehyde pinonaldehyde CID_17616 SCHEMBL14844084 O=CCC1CC(C1(C)C)C(=O)C O=CCCCCC4C)C))C=O)C InChI=1S/C10H16O2/c1-7(12)9-6-8(4-5-11)10(9,2)3/h5,8-9H,4,6H2,1-3H3 GCHDWVBHKDJOKU-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 CC=O;CC(C)=O IMPPAT3_PHYID014059 CID_10222 Retene retene CID_10222 ZINC000001628335 0W2D2E1P9Q SCHEMBL596870 CC(c1ccc2c(c1)ccc1c2cccc1C)C CCcccccc6)cccc6cccc6C))))))))))))))C InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3 NXLOLUFNDSBYTP-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 IMPPAT3_PHYID014060 CID_592986 3-(Hydroxymethyl)-5-methoxyphenol sylvopinol CID_592986 CHEBI:173658 SCHEMBL1650366 OCc1cc(OC)cc(c1)O OCcccOC))ccc6)O InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3 OANKJSUXMPAWAT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cO;cOC IMPPAT3_PHYID014061 CID_439538 Xylobiose xylobiose CID_439538 CHEBI:28309 MolPort-035-785-355 O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1COC([C@@H]([C@H]1O)O)O O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@@H]COC[C@@H][C@H]6O))O))O InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 LGQKSQQRKHFMLI-WSNPFVOISA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;CO[C@@H](OC)C;COC(O)C IMPPAT3_PHYID014062 CID_11869599 Lambertiainc Acid lambertianic acid|Lambertianic acid CID_11869599 CHEMBL463690 ZINC000003881834 C=C1CC[C@@H]2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O C=CCC[C@@H][C@][C@H]6CCccocc5))))))))C)CCC[C@]6C)C=O)O InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 ZQHJXKYYELWEOK-CUDHKJQZSA-N CC1CCC2CCCCC2C1CCC1CCCC1 CC1CCC2CCCCC2C1CCC1CCOC1 C=C1CCC2CCCCC2C1CCc1ccoc1 C=C(C)C;coc;CC(=O)O IMPPAT3_PHYID014063 CID_6442405 Guineensine (e, e, e)-13-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2,4,12-tridecatrienamide|guineensine|Guineensine CID_6442405 CHEMBL404184 ZINC000013838499 7DK8DMU9JX SCHEMBL11309623 MolPort-006-668-471 CC(CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/C=C/CCCCCC/C=C/cccccc6)OCO5)))))))))))))))))))))))C InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+ FPMPOFBEYSSYDQ-AUVZEZIHSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014064 CID_5320621 Piperlonguminine piperlonguminine|Piperlonguminine CID_5320621 CHEMBL253973 CHEBI:173942 ZINC000001714282 HN39MC8KIO SCHEMBL11441100 MolPort-023-222-353 CC(CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/C=C/cccccc6)OCO5)))))))))))))))C InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ WHAAPCGHVWVUEX-GGWOSOGESA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C=C/C(=O)NC;c1cOCO1 IMPPAT3_PHYID014065 CID_129640025 Dihydroocimene dihydrocimene CID_129640025 SCHEMBL3877665 CCC(/C=C/C=C(C)C)C CCC/C=C/C=CC)C)))))C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h6-8,10H,5H2,1-4H3/b8-6+ YDPXEIXLONTGCJ-SOFGYWHQSA-N C/C=C/C=C(C)C IMPPAT3_PHYID014066 CID_6431196 Cadina-1,4-diene-3-ol cadina-1,4-diene-3-ol CID_6431196 CC(C1CCC(C2=CC(C(=CC12)C)O)C)C CCCCCCC=CCC=CC%106))C))O))))C)))))C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,14-16H,5-6H2,1-4H3 PDDMWQFBZZFOQR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=C(C)C;CO IMPPAT3_PHYID014067 CID_46700759 Allylpyrocatechol diacetate allylpyrocatechol diacetate CID_46700759 SCHEMBL7857061 C=CCc1cccc(c1OC(=O)C)OC(=O)C C=CCcccccc6OC=O)C))))OC=O)C InChI=1S/C13H14O4/c1-4-6-11-7-5-8-12(16-9(2)14)13(11)17-10(3)15/h4-5,7-8H,1,6H2,2-3H3 TZLTUMDXQSXWJG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O IMPPAT3_PHYID014068 CID_166872 4-Allyl-1,2-diacetoxybenzene allylpylrocatechol diacetate CID_166872 ZINC000001220007 SCHEMBL11891610 MolPort-045-968-557 C=CCc1ccc(c(c1)OC(=O)C)OC(=O)C C=CCcccccc6)OC=O)C))))OC=O)C InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3 OLBAYJUQWFSQAY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O IMPPAT3_PHYID014069 CID_524005 p-Menthane-1,3-diol p-menthane-1,3-diol CID_524005 SCHEMBL1870838 CC(C1CCC(CC1O)(C)O)C CCCCCCCC6O)))C)O)))))C InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3 IIZCEIWXLSJQFP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID014070 CID_10385474 Piperbetol piperbetol CID_10385474 CHEMBL519704 ZINC000038557831 C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)O C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6OC=O)C))))[C@H][C@@H]7C))cccccc6)OC)))O InChI=1S/C22H26O6/c1-6-9-22-11-17(27-5)20(25)19(21(22)28-13(3)23)18(12(22)2)14-7-8-15(24)16(10-14)26-4/h6-8,10-12,18-19,21,24H,1,9H2,2-5H3/t12-,18+,19-,21-,22-/m0/s1 ZCLWBGXLYWCXHJ-OEYDJLRNSA-N CC1CCC2CC1C(C1CCCCC1)C2 OC1CCC2CC1C(C1CCCCC1)C2 O=C1C=CC2CC1C(c1ccccc1)C2 C=CC;COC(=CC)C(=O)C;CC(=O)OC;cOC;cO IMPPAT3_PHYID014071 CID_101715613 Methyl piperbetol methylpiperbetol CID_101715613 ZINC000038426882 C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)OC C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6OC=O)C))))[C@H][C@@H]7C))cccccc6)OC)))OC InChI=1S/C23H28O6/c1-7-10-23-12-18(28-6)21(25)20(22(23)29-14(3)24)19(13(23)2)15-8-9-16(26-4)17(11-15)27-5/h7-9,11-13,19-20,22H,1,10H2,2-6H3/t13-,19+,20-,22-,23-/m0/s1 BTFCDJSUJSAEKO-QWHDSEALSA-N CC1CCC2CC1C(C1CCCCC1)C2 OC1CCC2CC1C(C1CCCCC1)C2 O=C1C=CC2CC1C(c1ccccc1)C2 C=CC;COC(=CC)C(=O)C;CC(=O)OC;cOC IMPPAT3_PHYID014072 CID_102586046 Piperol A piperol a CID_102586046 ZINC000238736005 C=CC[C@@]12C[C@H]([C@H]([C@@H]2O)C(=O)C(=C1)OC)c1ccc(c(c1)OC)OC C=CC[C@]C[C@H][C@H][C@@H]5O))C=O)C=C7)OC)))))cccccc6)OC)))OC InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1 MDBRPWOYUFAZSN-SOUCHZLYSA-N CC1CCC2CC1C(C1CCCCC1)C2 OC1CCC2CC1C(C1CCCCC1)C2 O=C1C=CC2CC1C(c1ccccc1)C2 C=CC;CO;COC(=CC)C(=O)C;cOC IMPPAT3_PHYID014073 CID_101715614 Piperol B piperol b CID_101715614 C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2O)[C@H]([C@@H]1C)c1ccc(c(c1)OC)OC C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6O))[C@H][C@@H]7C))cccccc6)OC)))OC InChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21-/m0/s1 WHHWCIFCUMPODM-VSTITZPBSA-N CC1CCC2CC1C(C1CCCCC1)C2 OC1CCC2CC1C(C1CCCCC1)C2 O=C1C=CC2CC1C(c1ccccc1)C2 C=CC;COC(=CC)C(=O)C;CO;cOC IMPPAT3_PHYID014074 CID_14890278 (+)-Piperenol A (+)-piperenol a|piperenol a CID_14890278 CHEMBL4475336 ZINC000095914427 O[C@H]1C(=C[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)O)O)COC(=O)c1ccccc1 O[C@H]C=C[C@H][C@@H][C@@H]6OC=O)cccccc6)))))))))O))O)))COC=O)cccccc6 InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1 ZOJARMGZFXZIBH-YDZRNGNQSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 O=C(OCC1=CCCC(OC(=O)c2ccccc2)C1)c1ccccc1 CO;CC(=CC)C;cC(=O)OC IMPPAT3_PHYID014075 CID_14890283 Piperenol B piperenol b CID_14890283 CHEBI:175899 O=C(c1ccccc1)OCC1(O)C=CC(C(C1O)O)OC(=O)c1ccccc1 O=Ccccccc6))))))OCCO)C=CCCC6O))O))OC=O)cccccc6 InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 PCFGXGDGOLIQTE-UHFFFAOYSA-N CC(CCC1CCC(CC(C)C2CCCCC2)CC1)C1CCCCC1 OC(OCC1CCC(OC(O)C2CCCCC2)CC1)C1CCCCC1 O=C(OCC1C=CC(OC(=O)c2ccccc2)CC1)c1ccccc1 cC(=O)OC;CO;CC=CC IMPPAT3_PHYID014076 CID_44575401 (-)-Cubebinin (-)-cubebinin CID_44575401 CHEMBL480296 COc1c(OC)cc(cc1OC)C[C@H]1C(O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC COccOC))cccc6OC))))C[C@H]CO)OC[C@@H]5CcccOC))ccc6)OC)))OC InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1 PIYHDSUVUSVLGU-HSQXHLSASA-N C1CCC(CC2CCCC2CC2CCCCC2)CC1 C1CCC(CC2COCC2CC2CCCCC2)CC1 c1ccc(CC2COCC2Cc2ccccc2)cc1 cOC;COC(O)C IMPPAT3_PHYID014077 CID_91724200 (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one (-)-cubebinone|cubebinone|cubebinone CID_91724200 ZINC000014437769 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC COcccC[C@H]COC=O)[C@@H]5CcccOC))ccc6)OCO5)))))))))))))))ccc6OC)))OC InChI=1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1 BFDODNWEBMWJIS-JKSUJKDBSA-N CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID014078 CID_384878 2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans- (-)-di-o-methyl thujaplicatin methyl ether|(-)-di-o-methyl-thujaplicatin methyl ether CID_384878 CHEMBL1990222 COc1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)OC COcccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))OC InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1 QFFURUDOUPSWTF-DLBZAZTESA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;COC(=O)C IMPPAT3_PHYID014079 CID_332806 (-)-Dihydroclusin (-)-dihydro-clusin|(-)-dihydroclusin CID_332806 CHEMBL469916 ZINC000001575137 OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1cc(OC)c(c(c1)OC)OC OC[C@@H][C@@H]Ccccccc6)OCO5)))))))))CO)))CcccOC))ccc6)OC)))OC InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1 FDHFWHRGVDRJIK-IRXDYDNUSA-N C1CCC(CCCCC2CCC3CCCC3C2)CC1 C1CCC(CCCCC2CCC3OCOC3C2)CC1 c1ccc(CCCCc2ccc3c(c2)OCO3)cc1 CO;c1cOCO1;cOC IMPPAT3_PHYID014080 CID_10787153 Isoyatein (-)-isoyatein|isoyatein CID_10787153 CHEBI:175196 ZINC000014646780 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 HHRGVAZECZEYPH-JKSUJKDBSA-N CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID014081 CID_11299991 (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide CID_11299991 CHEMBL501119 ZINC000034456757 CC1=C2C[C@H]3C(=C[C@H]([C@]43[C@@](C[C@@H]2OC1=O)(O4)C)O)C CC=CC[C@H]C=C[C@H][C@@]5[C@@]C[C@@H]%10OC%13=O)))))O3)C)))O)))C InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1 QKIQAUSGMKJYFS-CWFCOSEVSA-N CC1CC2CC3CCCC34CC4CC2C1 OC1CC2CC3CCCC34OC4CC2O1 O=C1C=C2CC3C=CCC34OC4CC2O1 CC1=C(C)C(=O)OC1;CC(=CC)C;C[C@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID014082 CID_3013843 (5alpha,8alpha)-2-Oxo-1(10),3,7(11)-guaiatrien-12,8-olide (5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide CID_3013843 CHEMBL501260 ZINC000014619544 CC1=C2C[C@H]3C(=CC(=O)C3=C(C[C@@H]2OC1=O)C)C CC=CC[C@H]C=CC=O)C5=CC[C@@H]%10OC%13=O)))))C)))))C InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1 CTXCWPVELDJQRF-GWCFXTLKSA-N CC1CC2CCC3C(C)CCC3CC2C1 OC1CC2CC3CCC(O)C3CCC2O1 O=C1C=C2CC3C=CC(=O)C3=CCC2O1 CC1=C(C)C(=O)OC1;CC1=CC(=O)C(=C(C)C)C1 IMPPAT3_PHYID014083 CAS_22203-63-0 Cubebinic ether cubebinic ether CC(=O)OC[C@@H]1Cc2cc3OCOc3cc2C=C1Cc1ccc2c(c1)OCO2 CC=O)OC[C@@H]CcccOCOc5cc9C=C%13Ccccccc6)OCO5 InChI=1S/C22H20O6/c1-13(23)24-10-18-7-17-9-22-21(27-12-28-22)8-16(17)6-15(18)4-14-2-3-19-20(5-14)26-11-25-19/h2-3,5-6,8-9,18H,4,7,10-12H2,1H3/t18-/m0/s1 DEYLWQFROFMNQI-SFHVURJKSA-N C1CC2CCC(CC3CCC4CC5CCCC5CC4C3)CC2C1 C1OC2CCC(CC3CCC4CC5OCOC5CC4C3)CC2O1 C1=C(Cc2ccc3c(c2)OCO3)CCc2cc3c(cc21)OCO3 COC(C)=O;c1cOCO1;cC=C(C)C IMPPAT3_PHYID014084 CAS_22296-77-1 Cubebinol cubebinol OC[C@@H]1Cc2cc3OCOc3cc2C=C1Cc1ccc2c(c1)OCO2 OC[C@@H]CcccOCOc5cc9C=C%13Ccccccc6)OCO5 InChI=1S/C20H18O5/c21-9-16-6-15-8-20-19(24-11-25-20)7-14(15)5-13(16)3-12-1-2-17-18(4-12)23-10-22-17/h1-2,4-5,7-8,16,21H,3,6,9-11H2/t16-/m0/s1 AIVYRKYGZLORCZ-INIZCTEOSA-N C1CC2CCC(CC3CCC4CC5CCCC5CC4C3)CC2C1 C1OC2CCC(CC3CCC4CC5OCOC5CC4C3)CC2O1 C1=C(Cc2ccc3c(c2)OCO3)CCc2cc3c(cc21)OCO3 CO;c1cOCO1;cC=C(C)C IMPPAT3_PHYID014085 CID_44575400 Ethoxyclusin ethoxyclusin CID_44575400 CHEMBL480295 CCOc1cc(C[C@H]2COC([C@@H]2Cc2cc(OC)c(c(c2)OC)OC)O)cc2c1OCO2 CCOcccC[C@H]COC[C@@H]5CcccOC))ccc6)OC)))OC))))))))O))))))ccc6OCO5 InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1 PPKABVGOUVBEEX-HSQXHLSASA-N C1CCC(CC2CCCC2CC2CCC3CCCC3C2)CC1 C1CCC(CC2COCC2CC2CCC3OCOC3C2)CC1 c1ccc(CC2COCC2Cc2ccc3c(c2)OCO3)cc1 cOC;COC(O)C;c1cOCO1 IMPPAT3_PHYID014086 CAS_24563-08-4 Isocubebinic ether isocubebinic ether C1Oc2c(O1)ccc(c2)C[C@@H]1[C@H]2COC1c1c(C2)cc2c(c1)OCO2 COccO5)cccc6)C[C@@H][C@H]COC5ccC7)cccc6)OCO5 InChI=1S/C20H18O5/c1-2-16-17(23-9-22-16)4-11(1)3-14-13-5-12-6-18-19(25-10-24-18)7-15(12)20(14)21-8-13/h1-2,4,6-7,13-14,20H,3,5,8-10H2/t13-,14-,20?/m1/s1 IKJUYHDNAQJXJZ-SYVYAKSWSA-N C1CC2CCC(CC3C4CCC3C3CC5CCCC5CC3C4)CC2C1 C1OC2CCC(CC3C4COC3C3CC5OCOC5CC3C4)CC2O1 c1cc2c(cc1CC1C3COC1c1cc4c(cc1C3)OCO4)OCO2 c1cOCO1;COC IMPPAT3_PHYID014087 CID_10871927 Isohinokinin isohinokinin CID_10871927 CHEMBL182073 ZINC000001872255 O=C1OC[C@@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COC[C@@H][C@@H]5Ccccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15-/m0/s1 DDWGQGZPYDSYEL-GJZGRUSLSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2 COC(=O)C;c1cOCO1 IMPPAT3_PHYID014088 CID_14283260 (+)-Zeylenol (+)-zeylenol|(+)zeylenol CID_14283260 CHEBI:172914 MolPort-005-944-813 O=C(c1ccccc1)OCC1(O)C(O)C=CC(C1O)OC(=O)c1ccccc1 O=Ccccccc6))))))OCCO)CO)C=CCC6O))OC=O)cccccc6 InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 AWCUZBLYCWUTRL-UHFFFAOYSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1 cC(=O)OC;CO;CC=CC IMPPAT3_PHYID014089 CID_16211587 (-)-Car-4-ene (+)-car-4-ene CID_16211587 CHEBI:87676 ZINC000060272350 2TAX77JNCY C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C C[C@@H]C=C[C@@H][C@H]C6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1 LGNSZMLHOYDATP-HLTSFMKQSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=CC IMPPAT3_PHYID014090 CID_21264 2-Ethyl-4-pentenal 2-ethyl-4-pentenal CID_21264 SCHEMBL2163231 C=CCC(C=O)CC C=CCCC=O))CC InChI=1S/C7H12O/c1-3-5-7(4-2)6-8/h3,6-7H,1,4-5H2,2H3 UADJTDURPOSPRM-UHFFFAOYSA-N C=CC;CC=O IMPPAT3_PHYID014091 CID_61031 2-Methylundecanal 2-methylundecanal CID_61031 CHEMBL3182849 S94QNS2VY5 SCHEMBL22700 MolPort-001-792-102 CCCCCCCCCC(C=O)C CCCCCCCCCCC=O))C InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 NFAVNWJJYQAGNB-UHFFFAOYSA-N CC=O IMPPAT3_PHYID014092 CID_91750423 gamma-Gurjunene epoxide γ-gurjunene epoxide CID_91750423 CC([C@@H]1CC[C@H]([C@@H]2C3(C1O3)C(C)CC2)C)C CC[C@@H]CC[C@H][C@@H]CC7O3))CC)CC5)))))C)))))C InChI=1S/C15H26O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(13)14(12)16-15/h9-14H,5-8H2,1-4H3/t10-,11?,12+,13-,14?,15?/m1/s1 YWPRRALOHVWEQD-JYKMLDHHSA-N C1CCC2CC23CCCC3C1 C1CCC2OC23CCCC3C1 C1CCC2OC23CCCC3C1 CC1(C)OC1C IMPPAT3_PHYID014093 CID_10992619 ((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate zeylenol CID_10992619 CHEMBL4469789 ZINC000091297329 O=C(c1ccccc1)OC[C@@]1(O)[C@@H](O)C=C[C@H]([C@@H]1O)OC(=O)c1ccccc1 O=Ccccccc6))))))OC[C@@]O)[C@@H]O)C=C[C@H][C@@H]6O))OC=O)cccccc6 InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1 AWCUZBLYCWUTRL-OEMYIYORSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1 cC(=O)OC;CO;CC=CC IMPPAT3_PHYID014094 CID_44575537 Clusin clusin CID_44575537 CHEMBL476708 CHEBI:168832 SCHEMBL15783195 COc1cc(CC2C(O)OCC2Cc2ccc3c(c2)OCO3)cc(c1OC)OC COcccCCCO)OCC5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3 SOCNBZCAGNYAED-UHFFFAOYSA-N C1CCC(CC2CCCC2CC2CCC3CCCC3C2)CC1 C1CCC(CC2COCC2CC2CCC3OCOC3C2)CC1 c1ccc(CC2COCC2Cc2ccc3c(c2)OCO3)cc1 cOC;COC(O)C;c1cOCO1 IMPPAT3_PHYID014095 CID_44715837 Isodihydrofutoquinol B isodihydrofutoquinol b CID_44715837 MolPort-001-742-747 C=CCC1=CC(OC)(C(=CC1=O)OC)C(Cc1ccc2c(c1)OCO2)C C=CCC=CCOC))C=CC6=O)))OC)))CCcccccc6)OCO5)))))))))C InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3 SMOHLDSEWHACKE-UHFFFAOYSA-N CC1CCC(CCC2CCC3CCCC3C2)CC1 OC1CCC(CCC2CCC3OCOC3C2)CC1 O=C1C=CC(CCc2ccc3c(c2)OCO3)C=C1 C=CC;COC1=CC(=O)C(C)=CC1;COC;c1cOCO1 IMPPAT3_PHYID014096 CID_442885 Kadsurin A kadsurin a|Kadsurin A CID_442885 CHEMBL37432 CHEBI:6098 ZINC000004098815 MolPort-006-668-512 C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2 C=CCC=C[C@]OC))[C@H]C)[C@H]O[C@@]5CC9=O)))OC))))cccccc6)OCO5 InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1 YVRYZXAHRGGELT-MZNUGIIHSA-N CC1CCC2CC(C3CCC4CCCC4C3)CC2C1 OC1CCC2CC(C3CCC4OCOC4C3)OC2C1 O=C1C=CC2CC(c3ccc4c(c3)OCO4)OC2C1 C=CC;CC(=O)C(C)=CC;COC;CO[C@@](C)(C)OC;c1cOCO1 IMPPAT3_PHYID014097 CID_100854335 Pipoxide chlorohydrin pipoxide chlorohydrin CID_100854335 O=C(c1ccccc1)OC[C@@]1(O)[C@@H](Cl)C=C[C@H]([C@@H]1O)OC(=O)c1ccccc1 O=Ccccccc6))))))OC[C@@]O)[C@@H]Cl)C=C[C@H][C@@H]6O))OC=O)cccccc6 InChI=1S/C21H19ClO6/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,23,26H,13H2/t16-,17+,18+,21-/m1/s1 OZXFMXVSIMKHPG-OEMYIYORSA-N CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1 O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1 cC(=O)OC;CO;CCl;CC=CC IMPPAT3_PHYID014098 CID_637858 Piperlongumine piperlongumine|piplartine|Piperlongumine CID_637858 CHEMBL465843 CHEBI:8241 ZINC000000899053 SGD66V4SVJ SCHEMBL173092 MolPort-001-741-398 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC COccc/C=C/C=O)NCCC=CC6=O))))))))))ccc6OC)))OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ VABYUUZNAVQNPG-BQYQJAHWSA-N CC1CCCCC1C(C)CCC1CCCCC1 OC1CCCCN1C(O)CCC1CCCCC1 O=C1C=CCCN1C(=O)C=Cc1ccccc1 cOC;c/C=C/C(=O)N1CCC=CC1=O IMPPAT3_PHYID014099 CID_636537 Trichostachine 1-peperylpyrrolidine|trichostachine|trichostachine(-piperylin)|Trichostachine|piperyline CID_636537 CHEMBL1087296 CHEBI:9691 ZINC000001531693 GV0493SM38 SCHEMBL11434813 O=C(N1CCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 O=CNCCCC5)))))/C=C/C=C/cccccc6)OCO5 InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ GQIJYUMTOUBHSH-IJIVKGSJSA-N CC(CCCCC1CCC2CCCC2C1)C1CCCC1 OC(CCCCC1CCC2OCOC2C1)N1CCCC1 O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCC1 c/C=C/C=C/C(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID014100 CID_72075 Bamipine piperamine CID_72075 CHEMBL520400 CHEBI:135165 ZINC000000000987 Y6BHZ28O92 SCHEMBL29626 MolPort-005-933-704 CN1CCC(CC1)N(c1ccccc1)Cc1ccccc1 CNCCCCC6))Ncccccc6))))))Ccccccc6 InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3 VZSXTYKGYWISGQ-UHFFFAOYSA-N C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1 C1CCC(CN(C2CCCCC2)C2CCNCC2)CC1 c1ccc(CN(c2ccccc2)C2CCNCC2)cc1 CN(C)C;cN(C)C IMPPAT3_PHYID014101 CID_9974595 Pipernonaline pipernonaline|Pipernonaline CID_9974595 CHEMBL450332 CHEBI:174598 ZINC000014658236 SCHEMBL23728291 MolPort-006-668-470 O=C(N1CCCCC1)/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C/CCCC/C=C/cccccc6)OCO5 InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ PKLGRWSJBLGIBF-JMQWPVDRSA-N CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 C/C=C/C(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014102 CID_44453654 Piperundecalidine piperundecalidine|Piperundecalidine CID_44453654 CHEMBL255762 CHEBI:174896 ZINC000014658375 MolPort-028-610-080 O=C(N1CCCCC1)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C/C=C/CCCC/C=C/cccccc6)OCO5 InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+ BADLEYLQAILHPV-AZMZBSBOSA-N CC(CCCCCCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 C/C=C/C=C/C(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014103 CID_735846 Methyl 3,4,5-trimethoxycinnamate methyl 3,4,5-trimethoxycinnamate|methyl 3,4,5-trimethoxy-cinnamate CID_735846 CHEMBL1991500 CHEBI:86898 ZINC000000153660 SCHEMBL2433925 MolPort-000-157-638 COC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC COC=O)/C=C/cccOC))ccc6)OC)))OC InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+ KLXHCGFNNUQTEY-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cOC IMPPAT3_PHYID014104 CID_184116 Aristolodione piperadione|(2-hydroxy-1-methoxy-6-metyl-4h-dibenzo(de,g)quinoline-4,5-(6h)-dione) CID_184116 CHEBI:174938 COc1c(O)cc2c3c1c1ccccc1cc3N(C(=O)C2=O)C COccO)cccc6cccccc6cc%10NC=O)C%14=O)))C InChI=1S/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3 JGDZUWXHWYXMSD-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC(C1C)C23 OC1NC2CC3CCCCC3C3CCCC(C1O)C23 O=C1Nc2cc3ccccc3c3cccc(c23)C1=O cOC;cO;cC(=O)C(=O)N(C)c IMPPAT3_PHYID014105 CID_6992053 Diaeudesmin diaeudesmin CID_6992053 ZINC000006411759 COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)OC COcccccc6OC)))))[C@@H]OC[C@H][C@@H]5CO[C@H]5cccccc6)OC)))OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22-/m0/s1 PEUUVVGQIVMSAW-QDGJQWLKSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID014106 CID_90472536 Sylvatine sylvatin|sylvatine|Sylvatine CID_90472536 CC(CCC/C=C/CCCCNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C CCCCC/C=C/CCCCNC=O)/C=C/C=C/cccccc6)OCO5)))))))))))))))))))))))C InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9+,14-10+ URFYPQQKBYOWIX-UDNGMWKQSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C;c/C=C/C=C/C(=O)NC;c1cOCO1 IMPPAT3_PHYID014107 CID_5372162 Pipercide pipercide|Pipercide|retrofractamide b CID_5372162 CHEMBL257943 CHEBI:174775 SCHEMBL2351923 CC(CNC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/C=C/CCCC/C=C/cccccc6)OCO5)))))))))))))))))))))C InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+ RPOYGOULCHMVBB-ADDDGJNWSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014108 CID_6439947 Dehydropipernonaline dehydropipernonaline|dehydropipernonaline CID_6439947 CHEMBL483708 CHEBI:174566 ZINC000014658239 O=C(N1CCCCC1)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C/C=C/CC/C=C/cccccc6)OCO5 InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+ KAYVDASZRFLFRZ-PQECNABGSA-N CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=CCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 C/C=C/C=C/C(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014109 CID_581676 Tetrahydropiperine tetrahydropiperine CID_581676 CHEMBL332479 ZINC000014658321 8904DO502T SCHEMBL4898699 MolPort-044-754-074 O=C(N1CCCCC1)CCCCc1ccc2c(c1)OCO2 O=CNCCCCC6))))))CCCCcccccc6)OCO5 InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2 APZYKUZPJCQGPP-UHFFFAOYSA-N CC(CCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1 CC(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID014110 CID_14162525 Brachyamide A brachyamide a CID_14162525 ZINC000013378948 O=C(N1CCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCC5)))))/C=C/C=C/CCCCCC/C=C/cccccc6)OCO5 InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2/b8-6+,13-9+,14-10+ CLVADUMCAXEPEK-NQWJBOIKSA-N CC(CCCCCCCCCCCCC1CCC2CCCC2C1)C1CCCC1 OC(CCCCCCCCCCCCC1CCC2OCOC2C1)N1CCCC1 O=C(C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 C/C=C/C=C/C(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014111 CID_14162526 1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine brachyamide b CID_14162526 CHEMBL1669576 CHEBI:70096 ZINC000034239536 O=C(N1CCCC1)/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCC5)))))/C=C/CCCC/C=C/cccccc6)OCO5 InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+ BYKNKNBUHGFXQF-NXZHAISVSA-N CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCC1 OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCC1 O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 C/C=C/C(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014112 CID_9922008 5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole pipataline|Pipataline CID_9922008 CHEBI:132658 ZINC000095914422 SCHEMBL5718457 CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2 CCCCCCCCCC/C=C/cccccc6)OCO5 InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18-19(15-17)21-16-20-18/h11-15H,2-10,16H2,1H3/b12-11+ CXFWEZQTIXOIEV-VAWYXSNFSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C;c1cOCO1 IMPPAT3_PHYID014113 CID_11012859 Retrofractamide A retrofractamide a|retrofractamide a CID_11012859 CHEMBL255152 CHEBI:168909 ZINC000013838503 SCHEMBL14025730 CC(CNC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/C=C/CC/C=C/cccccc6)OCO5)))))))))))))))))))C InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+ BPSWISYORIWKCT-FCGWLDPVSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014114 CID_11141599 (E)-Piperolein A piperolein a|piperoleine a|piperoleins a CID_11141599 CHEMBL1086887 CHEBI:174296 ZINC000013838497 O=C(N1CCCCC1)CCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))CCCC/C=C/cccccc6)OCO5 InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+ MIWPBXQTBYPJEF-XBXARRHUSA-N CC(CCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(CCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 CC(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014115 CID_21580213 Piperolein B piperolein b|piperoleine b|Piperoleine B|piperoleins b CID_21580213 CHEMBL256214 SCHEMBL15471329 O=C(N1CCCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))CCCCCC/C=C/cccccc6)OCO5 InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+ FAXXHNWVMKTOFF-UXBLZVDNSA-N CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 CC(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014116 CID_11368078 (E,E)-2,4-Decadienoic isobutylamide (2e,4e)-n-isobutyl-2,4-decadienamide CID_11368078 ZINC000013433453 SCHEMBL258216 CCCCC/C=C\C=C\C(=O)NCC(C)C CCCCC/C=C\C=C\C=O)NCCC)C InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+ MAGQQZHFHJDIRE-QNRZBPGKSA-N C/C=C\C=C\C(=O)NC IMPPAT3_PHYID014117 CID_131752910 Dihydroferuperine dihydroferuperine CID_131752910 CHEBI:174060 COC1=CC(=CCC1O)/C=C\C=C\C(=O)N1CCCCC1 COC=CC=CCC6O))))/C=C\C=C\C=O)NCCCCC6 InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3/b7-3-,8-4+ PUYWOMGLUNDEFM-KYPMKJFLSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(CCCCC1CCCCC1)N1CCCCC1 O=C(C=CC=CC1=CCCC=C1)N1CCCCC1 COC1=CC(/C=C\C=C\C(=O)N(C)C)=CCC1;CO IMPPAT3_PHYID014118 CID_131752909 Feruperine feruperine|Feruperine CID_131752909 CHEBI:174039 ZINC000013409173 COc1cc(/C=C\C=C\C(=O)N2CCCCC2)ccc1O COccc/C=C\C=C\C=O)NCCCCC6)))))))))))ccc6O InChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+ IUGIGWWOEYFTDM-KYPMKJFLSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(CCCCC1CCCCC1)N1CCCCC1 O=C(C=CC=Cc1ccccc1)N1CCCCC1 cOC;c/C=C\C=C\C(=O)N(C)C;cO IMPPAT3_PHYID014119 CID_10131321 Coumaperine n-5-(4-hydroxy-phenyl)-2e,4e-pentadienoylpiperidine CID_10131321 CHEMBL4061010 CHEBI:169029 6M586HW0PD SCHEMBL4919407 Oc1ccc(cc1)/C=C/C=C/C(=O)N1CCCCC1 Occcccc6))/C=C/C=C/C=O)NCCCCC6 InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2/b6-2+,7-3+ QDAARMDLSCDBFU-YPCIICBESA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(CCCCC1CCCCC1)N1CCCCC1 O=C(C=CC=Cc1ccccc1)N1CCCCC1 cO;c/C=C/C=C/C(=O)N(C)C IMPPAT3_PHYID014120 CID_9974234 (2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienamide n-isobutyl-2e,4e-octadecadienamide CID_9974234 CHEMBL256217 CHEBI:165576 ZINC000043617340 CCCCCCCCCCCCC/C=C/C=C/C(=O)NCC(C)C CCCCCCCCCCCCC/C=C/C=C/C=O)NCCC)C InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+ QQCGKIZHTJLRNN-NBRVCOCJSA-N C/C=C/C=C/C(=O)NC IMPPAT3_PHYID014121 CID_10244953 (2E,4E,6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one piperettine|Piperettine CID_10244953 CHEMBL324315 ZINC000014657880 SCHEMBL14200750 O=C(N1CCCCC1)/C=C/C=C/C=C/c1ccc2c(c1)OCO2 O=CNCCCCC6))))))/C=C/C=C/C=C/cccccc6)OCO5 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+ DLKOUKNODPCIHZ-UMYWTXKFSA-N CC(CCCCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 c/C=C/C=C/C=C/C(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID014122 CAS_64543-30-2 N-isobutyl-2e,4e,8z-eicosatrienamide n-isobutyl-2e,4e,8z-eicosatrienamide CCCCCCCCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C CCCCCCCCCCC/C=C\CC/C=C/C=C/C=O)NCCC)C InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h14-15,18-21,23H,4-13,16-17,22H2,1-3H3,(H,25,26)/b15-14-,19-18+,21-20+ WBBCNGSATYECFE-DMJZPDMHSA-N C/C=C\C;C/C=C/C=C/C(=O)NC IMPPAT3_PHYID014123 CID_10999431 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine 1-(2,4-dodecadienoyl)-pyrrolidine CID_10999431 CHEMBL3338739 CHEBI:70093 SCHEMBL17091584 CCCCCCC/C=C/C=C/C(=O)N1CCCC1 CCCCCCC/C=C/C=C/C=O)NCCCC5 InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+ UAIYHWLHQSKQLW-PEGOPYGQSA-N C1CCCC1 C1CCNC1 C1CCNC1 C/C=C/C=C/C(=O)N(C)C IMPPAT3_PHYID014124 CID_91752234 5-Methyl-2-propan-2-ylcyclohexa-2,4-dien-1-ol 1-terpinen-5-ol CID_91752234 SCHEMBL19337390 CC1=CC=C(C(C1)O)C(C)C CC=CC=CCC6)O))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-5,7,10-11H,6H2,1-3H3 MVECHHOAGKYODO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C)CC1;CO IMPPAT3_PHYID014125 CID_5365639 1,6-Cyclodecadiene 1,6-cyclodecadiene CID_5365639 SCHEMBL1112355 C1C/C=C\CCC/C=C\C1 CC/C=C\CCC/C=C\C%10 InChI=1S/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-2,9-10H,3-8H2/b2-1-,10-9- GWCMUONZBWHLRN-REXUQAFDSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCC=CCCC1 C/C=C\C IMPPAT3_PHYID014126 CID_7523 2-Ethylpyridine 2-ethylpyridine CID_7523 CHEMBL279305 ZINC000008294956 06X1W46PYX SCHEMBL54892 MolPort-001-789-195 CCc1ccccn1 CCcccccn6 InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 NRGGMCIBEHEAIL-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID014127 CID_69523 2-Isopropylpyridine 2-isopropylpyridine CID_69523 ZINC000008294975 7IZ3XFD8G4 SCHEMBL79529 MolPort-005-980-571 CC(c1ccccn1)C CCcccccn6))))))C InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3 PFYPDUUXDADWKC-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID014128 CID_17429 N-Formylpiperidine 1-formylpiperidine CID_17429 CHEMBL1232817 ZINC000000388699 ZIQ29H6CZG SCHEMBL2638 MolPort-001-002-753 O=CN1CCCCC1 O=CNCCCCC6 InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2 FEWLNYSYJNLUOO-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C=O)C IMPPAT3_PHYID014129 CID_28906 3,5-Diethyl-2-methylpyrazine diethyl-methylpyrazinea CID_28906 ZINC000002017409 7JG7NP41LF SCHEMBL293166 CCc1cnc(c(n1)CC)C CCccnccn6)CC)))C InChI=1S/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3 MRWLZECVHMHMGI-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID014130 CID_12058 1-Acetylpiperidine 1-acetylpiperidine CID_12058 CHEMBL12196 CHEBI:36591 ZINC000000392996 SCHEMBL8053 MolPort-000-165-658 CC(=O)N1CCCCC1 CC=O)NCCCCC6 InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3 KDISMIMTGUMORD-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CC(=O)N(C)C IMPPAT3_PHYID014131 CID_72919 2-Heptylpyridine 2-heptylpyridine CID_72919 ZINC000001996011 SCHEMBL919951 CCCCCCCc1ccccn1 CCCCCCCcccccn6 InChI=1S/C12H19N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,10-11H,2-6,9H2,1H3 DYCPESWJKDONHC-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc IMPPAT3_PHYID014132 CID_54031279 2-Methyl cinnamyl alcohol 2-methyl cinnamyl alcohol CID_54031279 SCHEMBL4078766 OCC=Cc1ccccc1C OCC=Ccccccc6C InChI=1S/C10H12O/c1-9-5-2-3-6-10(9)7-4-8-11/h2-7,11H,8H2,1H3 LFTULPAVNUDILJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC=CC IMPPAT3_PHYID014133 CID_596894 Kakuol 2-hydroxy-45-methylenedioxypropiophenone CID_596894 CHEBI:80841 ZINC000014818095 MolPort-039-337-107 CCC(=O)c1cc2OCOc2cc1O CCC=O)cccOCOc5cc9O InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3 SLLMHZXMVHNZOR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 cC(C)=O;c1cOCO1;cO IMPPAT3_PHYID014134 CID_14039008 Piperolactam D piperolactam d|piperolactam d(10-amino-2-hydroxy-3,4-dimethoxyphenanthrene-1-carboxylic acid lactam) CID_14039008 CHEBI:174802 ZINC000014779271 MolPort-005-945-748 COc1c(OC)c2C(=O)Nc3c2c(c1O)c1ccccc1c3 COccOC))cC=O)Ncc5cc9O))cccccc6c%10 InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) PHKYZFGDNGACRM-UHFFFAOYSA-N CC1CC2CC3CCCCC3C3CCCC1C23 OC1NC2CC3CCCCC3C3CCCC1C23 O=C1Nc2cc3ccccc3c3cccc1c23 cOC;cNC(=O)c;cO IMPPAT3_PHYID014135 CID_25255091 Retrofractamide C retrofractamide c|retrofractamide c CID_25255091 CHEMBL271630 CHEBI:174438 ZINC000014685590 CC(CNC(=O)/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/CCCC/C=C/cccccc6)OCO5)))))))))))))))))))C InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+ PAXQNYHJDFKFEU-FIFLTTCUSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014136 CID_6441085 Wisanine wisanine CID_6441085 SCHEMBL3108957 COc1cc2OCOc2cc1/C=C/C=C/C(=O)N1CCCCC1 COcccOCOc5cc9/C=C/C=C/C=O)NCCCCC6 InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+ NCSVIEQJHMEYFR-FCXRPNKRSA-N CC(CCCCC1CCC2CCCC2C1)C1CCCCC1 OC(CCCCC1CCC2OCOC2C1)N1CCCCC1 O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 cOC;c1cOCO1;c/C=C/C=C/C(=O)N(C)C IMPPAT3_PHYID014137 CID_55255958 Methyl caffeic acid methyl caffeic acid CID_55255958 SCHEMBL2535852 OC(=O)/C(=C/c1ccc(c(c1)O)O)/C OC=O)/C=C/cccccc6)O))O))))))/C InChI=1S/C10H10O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3,(H,13,14)/b6-4+ DEOQAXQDXRMPMZ-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C(\C)C(=O)O;cO IMPPAT3_PHYID014138 CID_101422868 Pipericide pipericide CID_101422868 CC(NC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)C CCNC=O)/C=C/C=C/CCCC/C=C/cccccc6)OCO5))))))))))))))))))))C InChI=1S/C21H27NO3/c1-17(2)22-21(23)12-10-8-6-4-3-5-7-9-11-18-13-14-19-20(15-18)25-16-24-19/h6,8-15,17H,3-5,7,16H2,1-2H3,(H,22,23)/b8-6+,11-9+,12-10+ OGINASRVRKLXSP-ADDDGJNWSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014139 CID_131751108 Filfiline filfiline CID_131751108 ZINC000085649606 CCCCCCCCCCC/C=C\CCCC/C=C\C=C/C(=O)NCC(C)C CCCCCCCCCCC/C=C\CCCC/C=C\C=C/C=O)NCCC)C InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)/b15-14-,21-20-,23-22- KDMZDJSBTQFEKT-RUAVVDHUSA-N C/C=C\C;C/C=C\C=C/C(=O)NC IMPPAT3_PHYID014140 CID_131751424 Retrofractamide D retrofractamide d CID_131751424 CHEBI:174599 ZINC000014685596 CC(CNC(=O)/C=C/C=C/CCC/C=C/c1ccc2c(c1)OCO2)C CCCNC=O)/C=C/C=C/CCC/C=C/cccccc6)OCO5))))))))))))))))))))C InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+ QVKVGYVXAAXMSX-HJHGIKLDSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C/C=C/C=C/C(=O)NC;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014141 CID_9921021 Methyl piperate methyl piperate CID_9921021 CHEMBL42965 SCHEMBL3244271 COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 COC=O)/C=C/C=C/cccccc6)OCO5 InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+ VOZJBFJHMHRLDN-ZUVMSYQZSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C=C/C(=O)OC;c1cOCO1 IMPPAT3_PHYID014142 CID_11074385 3-Phenyl-1-(pyrrol-1-yl)propan-1-one n-(3-phenylpropanoyl)pyrrole CID_11074385 ZINC000014652193 SCHEMBL2425483 MolPort-039-063-523 O=C(n1cccc1)CCc1ccccc1 O=Cncccc5)))))CCcccccc6 InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2 NALOIBRUQZVZKV-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCC1 OC(CCC1CCCCC1)N1CCCC1 O=C(CCc1ccccc1)n1cccc1 cn(C(C)=O)c IMPPAT3_PHYID014143 CID_6438710 Sarmentosine sarmentosine|Sarmentosine CID_6438710 OC[C@H]1O[C@@H](OC/C=C(/C#N)\CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/C#N))\CO))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1-/t7-,8-,9+,10-,11-/m1/s1 FWAYDNJCBHNWQD-JVNCHOTKSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;C/C=C(\C)C#N IMPPAT3_PHYID014144 CID_5281817 Futoquinol futoquinol|Futoquinol CID_5281817 CHEMBL498296 CHEBI:5203 MolPort-039-141-994 C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C C=CCC=CCOC))C=CC6=O)))OC)))/C=C/cccccc6)OCO5)))))))))/C InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ AOZTYYBGNNXAOI-NTEUORMPSA-N CC1CCC(CCC2CCC3CCCC3C2)CC1 OC1CCC(CCC2CCC3OCOC3C2)CC1 O=C1C=CC(C=Cc2ccc3c(c2)OCO3)C=C1 C=CC;COC1=CC(=O)C(C)=CC1;COC;c/C=C(/C)C;c1cOCO1 IMPPAT3_PHYID014145 CID_21580215 Sylvamide sylvamide CID_21580215 CCCCCC(C(/C=C/C(=O)NCC(C)C)O)O CCCCCCC/C=C/C=O)NCCC)C)))))))O))O InChI=1S/C14H27NO3/c1-4-5-6-7-12(16)13(17)8-9-14(18)15-10-11(2)3/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,15,18)/b9-8+ GKAGMQMUZOEEEM-CMDGGOBGSA-N C/C=C/C(=O)NC;CO IMPPAT3_PHYID014146 CHEMSPIDER_10311363 Sylvone Sylvone OC[C@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC OC[C@H][C@@H]CO[C@H]5cccccc6)OC)))OC)))))))))C=O)cccOC))ccc6)OC)))OC InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m0/s1 QLEYCCSZYVKRKW-DMPWYTOCSA-N CC(C1CCCCC1)C1CCC(C2CCCCC2)C1 OC(C1CCCCC1)C1COC(C2CCCCC2)C1 O=C(c1ccccc1)C1COC(c2ccccc2)C1 CO;COC;cOC;cC(C)=O IMPPAT3_PHYID014147 CID_21580214 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine tricholein|Tricholein CID_21580214 CHEMBL1669577 CHEBI:70097 ZINC000013838489 SCHEMBL3963333 O=C(N1CCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2 O=CNCCCC5)))))CCCCCC/C=C/cccccc6)OCO5 InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ VBHDFZGBKBFFDM-WEVVVXLNSA-N CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCC1 OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCC1 O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 CC(=O)N(C)C;c/C=C/C;c1cOCO1 IMPPAT3_PHYID014148 CID_10872138 Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)- Trichonine CID_10872138 ZINC000135704268 CCCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1 CCCCCCCCCCCCCCC/C=C/C=C/C=O)NCCCC5 InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h16-18,21H,2-15,19-20,22-23H2,1H3/b17-16+,21-18+ RIDFJCCEYZWOSP-RAISGICESA-N C1CCCC1 C1CCNC1 C1CCNC1 C/C=C/C=C/C(=O)N(C)C IMPPAT3_PHYID014149 CID_12314353 Piscerythrone piscerythrone|Piscerythrone CID_12314353 ZINC000014648425 COc1cc(c(c(c1O)CC=C(C)C)O)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6O))CC=CC)C)))))O))ccoccc6=O))cO)ccc6)O InChI=1S/C21H20O7/c1-10(2)4-5-12-19(24)13(8-17(27-3)20(12)25)14-9-28-16-7-11(22)6-15(23)18(16)21(14)26/h4,6-9,22-25H,5H2,1-3H3 LNKQZQNXQQZHHW-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014150 CID_44257313 Piscidone piscidone CID_44257313 ZINC000002556371 COc1cc(O)c(c(c1c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C)O COcccO)ccc6ccoccc6=O))cO)ccc6)O))))))))))CC=CC)C)))))O InChI=1S/C21H20O7/c1-10(2)4-5-12-18(16(27-3)8-15(24)20(12)25)13-9-28-17-7-11(22)6-14(23)19(17)21(13)26/h4,6-9,22-25H,5H2,1-3H3 SEUWRLQJBMWXPD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID014151 CID_3428129 Ichthynone ichthynone CID_3428129 CHEMBL3039125 CHEBI:92492 SCHEMBL9924621 COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1cc2OCOc2cc1OC COcccc=O)ccoc6cc%10OCC)C)C=C6)))))))))cccOCOc5cc9OC InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3 NPYOKEDYJXYSTA-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12 OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12 O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3 cOC;c=O;coc;cC=CC;c1cOCO1 IMPPAT3_PHYID014152 CID_12304682 Jamaicin jamaicin|Jamaicin CID_12304682 CHEMBL3758966 SCHEMBL9924622 COc1cc2OCOc2cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C COcccOCOc5cc9ccoccc6=O))cccc6C=CCO6)C)C InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3 WITLAWYGGVAFLU-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12 OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12 O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3 cOC;c1cOCO1;coc;c=O;cC=CC IMPPAT3_PHYID014153 CID_44260098 Lisetin lisetin|Lisetin CID_44260098 ZINC000059778183 COc1cc2c(c(c1O)CC=C(C)C)oc1c2c(=O)c2c(o1)cc(cc2O)O COcccccc6O))CC=CC)C)))))occ5c=O)cco6)cccc6O)))O InChI=1S/C21H18O7/c1-9(2)4-5-11-18(24)15(26-3)8-12-16-19(25)17-13(23)6-10(22)7-14(17)27-21(16)28-20(11)12/h4,6-8,22-24H,5H2,1-3H3 KOHGMAFQELVQRG-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014154 CID_20832633 5,7,4'-Trihydroxy-3'-methoxy-5'-prenylisoflavone 2'-deoxypiscerythrone CID_20832633 ZINC000014762995 COc1cc(cc(c1O)CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6O))CC=CC)C))))))ccoccc6=O))cO)ccc6)O InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-18(26-3)20(12)24)15-10-27-17-9-14(22)8-16(23)19(17)21(15)25/h4,6-10,22-24H,5H2,1-3H3 SWPGCQOSUJNESS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014155 CID_44257310 Piscerythrinetin piscerythrinetin CID_44257310 CHEMBL4088955 ZINC000014763001 COc1c(CC=C(C)C)cc(cc1OC)c1coc2c(c1=O)c(O)cc(c2)O COccCC=CC)C))))cccc6OC))))ccoccc6=O))cO)ccc6)O InChI=1S/C22H22O6/c1-12(2)5-6-13-7-14(8-19(26-3)22(13)27-4)16-11-28-18-10-15(23)9-17(24)20(18)21(16)25/h5,7-11,23-24H,6H2,1-4H3 RQIDYCZAYSCRKC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID014156 CID_44257316 2'-Hydroxypiscerythrinetin 2'-hydroxypiscerythrinetin CID_44257316 ZINC000014648427 COc1cc(c(c(c1OC)CC=C(C)C)O)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6OC)))CC=CC)C)))))O))ccoccc6=O))cO)ccc6)O InChI=1S/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3 VLMKVYMUJPHEQB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID014157 CID_44260101 8-Dimethylallyllisetin 8-prenyllisetin CID_44260101 ZINC000014679158 COc1cc2c(c(c1O)CC=C(C)C)oc1c2c(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O COcccccc6O))CC=CC)C)))))occ5c=O)cco6)cCC=CC)C))))ccc6O)))O InChI=1S/C26H26O7/c1-12(2)6-8-14-17(27)11-18(28)21-23(30)20-16-10-19(31-5)22(29)15(9-7-13(3)4)24(16)32-26(20)33-25(14)21/h6-7,10-11,27-29H,8-9H2,1-5H3 GQRNMTDWOFXCTJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2OC2OC3CCCCC3C21 O=c1c2ccccc2oc2oc3ccccc3c12 cO;cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID014158 CID_5481227 Isopiscerythrone isopiscerythrone|Isopiscerythrone CID_5481227 ZINC000014648439 COc1cc(c(cc1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C COcccccc6O)))O))ccoccc6=O))cO)ccc6)O))CC=CC)C InChI=1S/C21H20O7/c1-10(2)4-5-11-15(23)8-18-19(20(11)25)21(26)13(9-28-18)12-6-17(27-3)16(24)7-14(12)22/h4,6-9,22-25H,5H2,1-3H3 LVOMAAAYDYWLKU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID014159 CID_5481228 Allolicoisoflavone A allolicoisoflavone a CID_5481228 CHEMBL1929044 CHEBI:69085 ZINC000014762950 OEL77NM46K CC(=CCc1cc(c(cc1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C CC=CCcccccc6O)))O))ccoccc6=O))cO)ccc6)O))))))))))))))C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3 WHPDMWPIFCRONU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 CC=C(C)C;cO;coc;c=O IMPPAT3_PHYID014160 CID_5481229 Piscidanone piscidanone CID_5481229 COc1cc(c2c(c1O)OC(C=C2)(C)C)c1coc2c(c1=O)c(O)cc(c2)O COcccccc6O))OCC=C6))C)C)))))ccoccc6=O))cO)ccc6)O InChI=1S/C21H18O7/c1-21(2)5-4-11-12(8-16(26-3)19(25)20(11)28-21)13-9-27-15-7-10(22)6-14(23)17(15)18(13)24/h4-9,22-23,25H,1-3H3 WHEMTMQWUKJLIV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC2CCCCC21 OC1C2CCCCC2OCC1C1CCCC2OCCCC21 O=c1c(-c2cccc3c2C=CCO3)coc2ccccc12 cOC;cO;cC=CC;coc;c=O IMPPAT3_PHYID014161 CID_12309400 Durmillone durmillone CID_12309400 ZINC000015148523 COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2 COcccc=O)ccoc6cc%10OCC)C)C=C6)))))))))cccccc6)OCO5 InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3 SQBVRNCDBATODN-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12 OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12 O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3 cOC;c=O;coc;cC=CC;c1cOCO1 IMPPAT3_PHYID014162 CID_15689639 Erythbigenin erythbigenin|Erythbigenin CID_15689639 ZINC000014641732 COc1c(O)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C COccO)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O))))))))))CC=CC)C InChI=1S/C26H28O7/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)25(31)24(16)30)18-12-33-20-11-15(27)10-19(28)22(20)23(18)29/h6-7,10-12,27-28,30-31H,8-9H2,1-5H3 QRBBKWLOIYMFQP-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014163 CID_15689642 Erythgenin erythgenin|Erythgenin CID_15689642 ZINC000014648445 COc1c(O)c(O)cc(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O COccO)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O InChI=1S/C21H20O7/c1-10(2)4-5-12-13(8-16(24)20(26)21(12)27-3)14-9-28-17-7-11(22)6-15(23)18(17)19(14)25/h4,6-9,22-24,26H,5H2,1-3H3 KDPJJWNKECJCIC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014164 CID_5281802 Piscerythramine piscerythramine CID_5281802 CHEBI:8251 ZINC000000899895 COc1c(N)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C COccN)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O))))))))))CC=CC)C InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3 FZVQFYVMVHEMPU-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cN;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID014165 CID_44257399 Isomillettone isomillettone CID_44257399 CC(=C)C1Oc2c(C1)c1OC3COc4c(C3C(=O)c1cc2)cc1c(c4)OCO1 CC=C)COccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OCO5 InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3 GMPWOFIFBQYNHH-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CC4CCCC4CC3C21 OC1C2CCC3OCCC3C2OC2COC3CC4OCOC4CC3C21 O=C1c2ccc3c(c2OC2COc4cc5c(cc4C12)OCO5)CCO3 C=C(C)C;cOC;cC(=O)C;c1cOCO1 IMPPAT3_PHYID014166 CID_442810 Millettone millettone CID_442810 CHEBI:6937 SCHEMBL4742959 O=C1c2ccc3c(c2O[C@H]2[C@@H]1c1cc4OCOc4cc1OC2)C=CC(O3)(C)C O=Ccccccc6O[C@H][C@@H]%10cccOCOc5cc9OC%13)))))))))))))))C=CCO6)C)C InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1 TXNSUHKZCOMFPN-MOPGFXCFSA-N CC1C2CCC3CCCCC3C2CC2CCC3CC4CCCC4CC3C21 OC1C2CCC3OCCCC3C2OC2COC3CC4OCOC4CC3C21 O=C1c2ccc3c(c2OC2COc4cc5c(cc4C12)OCO5)C=CCO3 cC(=O)C;cOC;c1cOCO1;cC=CC IMPPAT3_PHYID014167 CID_7040274 Dehydromillettone dehydromillettone CID_7040274 ZINC000003203078 O=c1c2-c3cc4OCOc4cc3OCc2oc2c1ccc1c2C=CC(O1)(C)C O=cc-cccOCOc5cc9OCc%13occ%17cccc6C=CCO6)C)C InChI=1S/C22H16O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8H,9-10H2,1-2H3 JOEPOINDECTPQI-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2CCC3CC4CCCC4CC3C21 OC1C2CCC3OCCCC3C2OC2COC3CC4OCOC4CC3C21 O=c1c2c(oc3c4c(ccc13)OCC=C4)COc1cc3c(cc1-2)OCO3 c=O;c1cOCO1;cOC;coc;cC=CC IMPPAT3_PHYID014168 CID_14704458 Villosinol villarinol|villosinol|Villosinol CID_14704458 MolPort-019-937-107 COc1cc2OCC3C(c2cc1OC)(O)C(=O)c1c(O3)c2CC(Oc2cc1O)C(=C)C COcccOCCCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3 JCJPVNDLAAXNEX-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;CO;cC(=O)C;cO;C=C(C)C IMPPAT3_PHYID014169 CID_14704460 Erythynone erythynone CID_14704460 COc1cc2C(=O)C3C(Oc2c2c1OC(C)(C)C=C2)COc1c3cc(OC)c(c1)OC COcccC=O)CCOc6cc%10OCC)C)C=C6))))))))COcc6ccOC))cc6)OC InChI=1S/C24H24O7/c1-24(2)7-6-12-22-14(9-18(28-5)23(12)31-24)21(25)20-13-8-16(26-3)17(27-4)10-15(13)29-11-19(20)30-22/h6-10,19-20H,11H2,1-5H3 MFTMKRIDUBXOMI-UHFFFAOYSA-N CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 cOC;cC(=O)C;cC=CC IMPPAT3_PHYID014170 CHEMSPIDER_331164 (-)-Eriodictyol (-)-eriodictyol|(-)-eriodictyol Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O OcccO[C@H]CC=O)c6cc%10)O)))))cccccc6)O))O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m1/s1 SBHXYTNGIZCORC-CYBMUJFWSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID014171 CID_101649239 Pistacigerrimone A pistacigerrimone a CID_101649239 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@@H]C6=CC[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,15-16,19,21-22,24H,8-9,12-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22-,24+,28-,29-,30+/m1/s1 WIUIFZOZLGOOCK-LVDYHYKISA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=CC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;CC(=O)C=CC;C/C=C(\C)C(=O)O IMPPAT3_PHYID014172 CID_10026895 Pistacigerrimone B pistacigerrimone b CID_10026895 ZINC000255261604 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,15-16,19,21,24H,8-9,11-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1 QTQDQJJKVBLPOP-YAMUFALGSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=CC2C3=C(CCC2C1)C1CCCC1CC3 CC(=C(C)C)C;CC(=O)C=CC;C/C=C(\C)C(=O)O IMPPAT3_PHYID014173 CID_10366626 Pistacigerrimone C pistacigerrimone c CID_10366626 ZINC000038658255 C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,15-16,19,21,24H,8-9,11-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21+,24+,28-,29+,30-/m1/s1 QTQDQJJKVBLPOP-ZHELIJIQSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=CC2C3=C(CCC2C1)C1CCCC1CC3 CC(=C(C)C)C;CC(=O)C=CC;C/C=C(\C)C(=O)O IMPPAT3_PHYID014174 CID_6431006 (+)-gamma-Pinene gamma pinene CID_6431006 SCHEMBL1192841 CC1C=CC2CC1C2(C)C CCC=CCCC6C4C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4-5,7-9H,6H2,1-3H3 XJBOZKOSICCONT-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=CC IMPPAT3_PHYID014175 CID_15793 Octadecylamine 1-octadecanamine|Octadecylamine CID_15793 CHEMBL55860 CHEBI:63866 ZINC000038141453 FFV58UNY7O SCHEMBL12291 MolPort-000-872-115 CCCCCCCCCCCCCCCCCCN CCCCCCCCCCCCCCCCCCN InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 REYJJPSVUYRZGE-UHFFFAOYSA-N CN IMPPAT3_PHYID014176 CID_15127783 (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 28-hydroxy-beta-amyrone|28-hydroxy-β-amyrone CID_15127783 CHEMBL1631831 ZINC000038907890 OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C OC[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1 LCZGVWKWRGLAFX-CHMVMOPFSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;CC=C(C)C;CC(=O)C IMPPAT3_PHYID014177 CID_6874 Isoamyl salicylate isoamyl salicylate CID_6874 CHEMBL2260718 CHEBI:173601 ZINC000000394966 M25E4ZMR0N SCHEMBL113328 MolPort-001-790-584 CC(CCOC(=O)c1ccccc1O)C CCCCOC=O)cccccc6O)))))))))))C InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 PMGCQNGBLMMXEW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID014178 CID_91749730 Dimyrcene I-a dimyrcene i-a CID_91749730 C=CC1(CCC=C(C)C)CCC(CC1)CCC=C(C)C C=CCCCC=CC)C)))))CCCCC6))CCC=CC)C InChI=1S/C20H34/c1-6-20(14-8-10-18(4)5)15-12-19(13-16-20)11-7-9-17(2)3/h6,9-10,19H,1,7-8,11-16H2,2-5H3 ILNRJDGFLRCSOE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=CC;CC=C(C)C IMPPAT3_PHYID014179 CID_91749731 Dimyrcene II-a dimyrcene ii-a CID_91749731 CC(=CCCC1CCCC(C1)C(=C)CCC=C(C)C)C CC=CCCCCCCCC6)C=C)CCC=CC)C))))))))))))))C InChI=1S/C20H34/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,19-20H,5-8,11-15H2,1-4H3 AIPIFXVDYDBWHE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID014180 CID_5365049 cis-3-Hexenyl propionate (z)-3-hexenyl propionate CID_5365049 CHEMBL3188009 CHEBI:171745 ZINC000014438703 Q6QY6N22M3 SCHEMBL649880 MolPort-006-126-719 CC/C=C\CCOC(=O)CC CC/C=C\CCOC=O)CC InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- LGTLDEUQCOJGFP-WAYWQWQTSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID014181 CID_15560138 (E)-Masticadienonic acid terebinthone|Terebinthone|masticadienoic acid|Masticadienoic acid|masticadienonic acid|Masticadienonic acid CID_15560138 ZINC000034083348 O88K522M4N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22-,24-,28+,29-,30+/m0/s1 VOYZLKWKVLYJHD-LQZQKTEASA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 CC=C(C)C;CC(=O)C;C/C=C(\C)C(=O)O IMPPAT3_PHYID014182 CID_101603288 Tirucallone tirucallone|Tirucallone CID_101603288 ZINC000255254593 CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C CC=CCC[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25H,9,11-19H2,1-8H3/t21-,22-,25-,28+,29-,30+/m0/s1 OMKJDABLEGUPIE-XKPVXHCOSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID014183 CID_13917187 (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid (9S, 10E, 12Z, 15Z)-9-hydroxy-10, 12, 15-octadecatrienoic acid|(9s, 10e, 12z, 15z)-9-hydroxy-10, 12, 15-octadecatrienoic acid|(9s,10e,12,15z)-9-hydroxy-10,12,15-octadecatrienoic acid CID_13917187 CHEBI:89388 SCHEMBL10720877 CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O CC/C=C/C/C=C/C=C/CCCCCCCCC=O)O)))))))))O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+ RIGGEAZDTKMXSI-JPAZTHTMSA-N C/C=C/C;C/C=C/C=C/C;CC(=O)O;CO IMPPAT3_PHYID014184 CID_161268 methyl 2-(4-chloro-1H-indol-3-yl)acetate methyl-4-chloroindole-3-acetate CID_161268 ZINC000005997103 J94KP69SZB SCHEMBL152993 MolPort-035-680-272 COC(=O)Cc1c[nH]c2c1c(Cl)ccc2 COC=O)Ccc[nH]cc5cCl)ccc6 InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 SYPGJEURLIGNPE-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 COC(C)=O;c[nH]c;cCl IMPPAT3_PHYID014185 CID_101689 Pisatin pisatin|Pisatin|(+)-pisatin CID_101689 CHEMBL1784262 CHEBI:67347 ZINC000001531872 V6L86DZ4N3 MolPort-019-937-214 COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O COcccccc6)OC[C@][C@@H]6Occ5cccc6)OCO5))))))))))O InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1 LZMRDTLRSDRUSU-SJORKVTESA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC;c1cOCO1;CO IMPPAT3_PHYID014186 CID_12314351 Pisatoside pisatoside|Pisatoside CID_12314351 OCC1OC(OC2C=CNC2=O)C(C(C1O)O)O OCCOCOCC=CNC5=O)))))))CCC6O))O))O InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16) FHWQHJHJIXDREE-UHFFFAOYSA-N CC1CCCC1CC1CCCCC1 OC1NCCC1OC1CCCCO1 O=C1NC=CC1OC1CCCCO1 CO;COC(OC)C;O=C1CC=CN1 IMPPAT3_PHYID014187 CID_12218867 4-Hydroxy-2,3,9-trimethoxypterocarpan 4-hydroxy-2,3,9-trimethoxypterocarpan CID_12218867 CHEBI:175208 COc1ccc2c(c1)OC1C2COc2c1cc(OC)c(c2O)OC COcccccc6)OCC5COcc6ccOC))cc6O))OC InChI=1S/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3 APDOGYRSSCEXNB-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID014188 CID_71182772 (+)-2,3,9-Trimethoxypterocarpan 2-methoxyhomopterocarpin|2,3,9-trimethoxypterocarpan CID_71182772 ZINC000014820459 SCHEMBL14479683 COc1ccc2c(c1)O[C@H]1[C@@H]2COc2c1cc(OC)c(c2)OC COcccccc6)O[C@H][C@@H]5COcc6ccOC))cc6)OC InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3/t13-,18-/m1/s1 XCRBPIBUMBLGCZ-FZKQIMNGSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC IMPPAT3_PHYID014189 CID_71356240 15-Hentriacontanol 15-hentriacontanol CID_71356240 CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))O InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 NUCHAKFKBXHDNC-UHFFFAOYSA-N CO IMPPAT3_PHYID014190 CID_54687243 Tetramic acid (r)-1,5-dihydro-3-hydroxy-2h-pyrrol-2-one CID_54687243 CHEMBL92167 ZINC000100035968 SCHEMBL3418397 MolPort-023-152-943 OC1=CC(=O)NC1 OC=CC=O)NC5 InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1,6H,2H2,(H,5,7) RUXHWBMJNBBYNL-UHFFFAOYSA-N CC1CCCC1 OC1CCCN1 O=C1C=CCN1 O=C1C=C(O)CN1 IMPPAT3_PHYID014191 CID_14048817 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid (s)-4-chlorotryptophan CID_14048817 CHEBI:170088 SCHEMBL9011531 OC(=O)C(Cc1c[nH]c2c1c(Cl)ccc2)N OC=O)CCcc[nH]cc5cCl)ccc6))))))))))N InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16) NRTHKYABOMUPSC-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)O;c[nH]c;cCl;CN IMPPAT3_PHYID014192 CID_69867 Indole-3-carboxylic acid 1h-indole-3-carboxylic acid CID_69867 CHEMBL387527 CHEBI:24809 ZINC000000158741 59711R38B0 SCHEMBL64182 MolPort-000-142-458 OC(=O)c1c[nH]c2c1cccc2 OC=O)cc[nH]cc5cccc6 InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC(=O)O;c[nH]c IMPPAT3_PHYID014193 CID_12218868 2-Methoxymedicarpin 2-methoxymedicarpin CID_12218868 CHEBI:174864 COc1ccc2c(c1)OC1C2COc2c1cc(OC)c(c2)O COcccccc6)OCC5COcc6ccOC))cc6)O InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-14-7-13(18)16(20-2)6-11(14)17(12)22-15(10)5-9/h3-7,12,17-18H,8H2,1-2H3 YVBGQNQUTOVRER-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID014194 CID_6440977 2-Methylthioribosylzeatin 2-methylthioribosylzeatin CID_6440977 OC/C(=C/CNc1nc(SC)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)/C OC/C=C/CNcncSC))ncc6ncn5[C@@H]O[C@@H][C@H][C@H]5O))O))CO)))))))))))))))))/C InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3+/t9-,11-,12-,15-/m1/s1 QEWSGVMSLPHELX-LECLTHIMSA-N C1CCC2C(C1)CCC2C1CCCC1 C1COC(N2CNC3CNCNC32)C1 c1ncc2ncn(C3CCCO3)c2n1 CO;C/C=C(/C)C;cNC;cnc;cSC;cn(C)c;COC IMPPAT3_PHYID014195 CID_5288745 alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp 36-di-o-alpha-d-mannopyranosyl-alpha-d-mannopyranoside CID_5288745 CHEBI:61794 ZINC000064633436 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]O)[C@H][C@H][C@@H]6O))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O)))))))[C@H][C@H][C@@H]6O))O))O InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-/m1/s1 KJZMZIMBDAXZCX-XNRWUJQLSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1 C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1 CO;CO[C@H](C)OC;CO[C@H](O)C IMPPAT3_PHYID014196 CID_100413 4-Chloroindole-3-acetic acid 4-chloro-1h-indole-3-acetic acid CID_100413 CHEMBL309993 CHEBI:20339 ZINC000000407973 SCHEMBL154385 MolPort-001-832-190 OC(=O)Cc1c[nH]c2c1c(Cl)ccc2 OC=O)Ccc[nH]cc5cCl)ccc6 InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) WNCFBCKZRJDRKZ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)O;c[nH]c;cCl IMPPAT3_PHYID014197 CID_137 Aminolevulinic acid 5-aminolevulinate CID_137 CHEMBL601 CHEBI:356416 ZINC000003782550 88755TAZ87 SCHEMBL8243 MolPort-001-788-423 NCC(=O)CCC(=O)O NCC=O)CCC=O)O InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N CN;CC(C)=O;CC(=O)O IMPPAT3_PHYID014198 CID_171055 5-Oxo-2(5H)-isoxazolepropanenitrile 5-oxo-2(5h)-isoxazolepropanenitrile CID_171055 CHEBI:173579 C(n1ccc(=O)o1)CC#N Cnccc=O)o5)))))CC#N InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2 DNSSEQBYSHSUGR-UHFFFAOYSA-N CC1CCCC1 OC1CCNO1 O=c1cc[nH]o1 con(C)c;c=O;CC#N IMPPAT3_PHYID014199 CID_443458 (1R,2R,5R,8R,9S,10R,13R)-13-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid gibberellin a51 CID_443458 O[C@H]1C[C@@]23OC(=O)C(C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3)C(=O)O)C O[C@H]C[C@]OC=O)CC7)[C@H]5[C@@H][C@][C@H]8CC[C@H]C6)C=C)C7)))))))C=O)O))))C InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17?,18+,19-/m1/s1 HHDWSDSMWJQURA-NKHCVNPESA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CO;CC(=O)OC;C=C(C)C;CC(=O)O IMPPAT3_PHYID014200 CID_439389 O-acetyl-L-homoserine o-ac-(¡à)-2-amino-4-hydroxybutanoic acid CID_439389 CHEBI:57716 ZINC000001532838 SCHEMBL180571 MolPort-035-882-051 CC(=O)OCC[C@@H](C(=O)O)N CC=O)OCC[C@@H]C=O)O))N InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 FCXZBWSIAGGPCB-YFKPBYRVSA-N COC(C)=O;CC(=O)O;CN IMPPAT3_PHYID014201 CID_442820 Sayanedine sayanedin CID_442820 CHEBI:9045 COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)O COcccccc6)occc6=O))cccccc6)OC)))O InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3 JSDXTLJPMLRQOB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID014202 CID_135402046 Tetrahydropteroylglutamate Tetrahydropteroylglutamate|tetrahydropteroylglutamate CID_135402046 OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)[nH]c(n2)N OC=O)CCCC=O)O))NC=O)cccccc6))NCCCNccN6)c=O)[nH]cn6)N InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30) MSTNYGQPCMXVAQ-UHFFFAOYSA-N CC1CCCC2CCC(CCC3CCCCC3)CC12 OC1NCNC2NCC(CNC3CCCCC3)NC12 O=c1[nH]cnc2c1NC(CNc1ccccc1)CN2 CC(=O)O;cC(=O)NC;cNC;c=O;c[nH]c;cnc;cN IMPPAT3_PHYID014203 CID_5281296 Xenognosin A xenognosin a CID_5281296 CHEMBL1087026 CHEBI:10075 02F52L203E COc1cc(O)ccc1C/C=C/c1ccc(cc1)O COcccO)ccc6C/C=C/cccccc6))O InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ LOHIEGDVOARVPJ-NSCUHMNNSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 C(=Cc1ccccc1)Cc1ccccc1 cOC;cO;c/C=C/C IMPPAT3_PHYID014204 CID_20484850 1-Cyclopropene-1-carboxylic acid cyclopropenoic acid CID_20484850 SCHEMBL325503 OC(=O)C1=CC1 OC=O)C=CC3 InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1H,2H2,(H,5,6) ZYYZWCHPJMNJGY-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 O=C(O)C1=CC1 IMPPAT3_PHYID014205 CID_442870 Pithecolobine pithecolobine CID_442870 CHEBI:8253 SCHEMBL6315456 CCCCCCCCCC1NCCCNCCCCNCCCNC(=O)C1 CCCCCCCCCCNCCCNCCCCNCCCNC=O)C%17 InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27) QEGMJRQKNQFEEZ-UHFFFAOYSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCNCCCNCCCCNCCCN1 O=C1CCNCCCNCCCCNCCCN1 CNC;CNC(=O)C IMPPAT3_PHYID014206 CID_442255 Asebogenin asebogenin CID_442255 CHEMBL253257 CHEBI:2871 ZINC000000898583 SCHEMBL4740064 MolPort-005-945-117 COc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)O COcccO)ccc6)O))C=O)CCcccccc6))O InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3 UPXIBKPHJYQSGP-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(CCc1ccccc1)c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID014207 CID_11022479 Neosakuranetin Neosakuranetin CID_11022479 CHEMBL4237428 ZINC000014726217 COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(cc1)O COcccO)ccc6)O))C=O)/C=C/cccccc6))O InChI=1S/C16H14O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b7-4+ JGPQAWUEYNNXOH-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID014208 CID_15599928 Calomelanolactone calomelanolactone CID_15599928 O=C1OCCc2c1cc1CC(C(c1c2C)O)(C)C O=COCCcc6ccCCCc5c9C)))O))C)C InChI=1S/C15H18O3/c1-8-10-4-5-18-14(17)11(10)6-9-7-15(2,3)13(16)12(8)9/h6,13,16H,4-5,7H2,1-3H3 NHBXPROMQJBCAH-UHFFFAOYSA-N CC1CCCC2CC3CCCC3CC12 OC1OCCC2CC3CCCC3CC21 O=C1OCCc2cc3c(cc21)CCC3 cC(=O)OC;CO IMPPAT3_PHYID014209 CID_115049 Pterosin B (r)-pterosin b|pterosin b|Pterosin B CID_115049 CHEMBL1728959 ZINC000006070277 MolPort-047-134-024 OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C OCCccC)cccc6C))C=O)[C@@H]C5)C InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1 SJNCSXMTBXDZQA-SECBINFHSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID014210 CID_44259049 Calomelanol D calomelanol d CID_44259049 CHEBI:166624 O=C1Oc2cc(O)c3c(c2C(C1)c1ccccc1)oc(c(c3=O)O)c1ccc(cc1)O O=COcccO)ccc6CC%10)cccccc6))))))))occc6=O))O))cccccc6))O InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2 GQAGUHWGUCXTSY-UHFFFAOYSA-N CC1CC2CCC3C(C)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3C(O)CC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1 cOC(=O)C;cO;coc;c=O IMPPAT3_PHYID014211 CID_91637138 Calomelanol F calomelanol f CID_91637138 MolPort-035-700-482 O=C1Oc2cc(O)c3c(c2C(C1)c1ccccc1)oc(cc3=O)c1ccc(cc1)O O=COcccO)ccc6CC%10)cccccc6))))))))occc6=O)))cccccc6))O InChI=1S/C24H16O6/c25-15-8-6-14(7-9-15)19-11-17(26)23-18(27)12-20-22(24(23)30-19)16(10-21(28)29-20)13-4-2-1-3-5-13/h1-9,11-12,16,25,27H,10H2 LSJDQLIDQSCRBN-UHFFFAOYSA-N CC1CC2CCC3C(C)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2C(CCC3C(O)CC(C4CCCCC4)OC32)O1 O=C1CC(c2ccccc2)c2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1 cOC(=O)C;cO;coc;c=O IMPPAT3_PHYID014212 CID_42607961 Calomelanol G calomelanol g CID_42607961 COc1ccc(cc1)C1CC(=O)c2c(O1)cc1c(c2O)C(CC(=O)O1)c1ccc(cc1)O COcccccc6))CCC=O)ccO6)cccc6O))CCC=O)O6)))cccccc6))O InChI=1S/C25H20O7/c1-30-16-8-4-14(5-9-16)19-11-18(27)24-21(31-19)12-20-23(25(24)29)17(10-22(28)32-20)13-2-6-15(26)7-3-13/h2-9,12,17,19,26,29H,10-11H2,1H3 DNOIKCRYNMLUFP-UHFFFAOYSA-N CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1 O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O cOC;cC(=O)C;cO;cOC(=O)C IMPPAT3_PHYID014213 CID_42607934 Calomelanol H calomelanol h CID_42607934 O=C1Oc2cc3OC(CC(=O)c3c(c2C(C1)c1ccccc1)O)c1ccc(cc1)O O=COcccOCCC=O)c6cc%10CC%14)cccccc6))))))))O)))))cccccc6))O InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2 BQCMJSOAYSMFJF-UHFFFAOYSA-N CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1 O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O cOC(=O)C;cOC;cC(=O)C;cO IMPPAT3_PHYID014214 CID_13842400 Calomelanol J calomelanol j CID_13842400 O=C1Oc2cc3OC(CC(=O)c3c(c2C(C1)c1ccccc1)O)c1ccccc1 O=COcccOCCC=O)c6cc%10CC%14)cccccc6))))))))O)))))cccccc6 InChI=1S/C24H18O5/c25-17-12-18(15-9-5-2-6-10-15)28-20-13-19-22(24(27)23(17)20)16(11-21(26)29-19)14-7-3-1-4-8-14/h1-10,13,16,18,27H,11-12H2 ZNAYOLWBEXMRIR-UHFFFAOYSA-N CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1 O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O cOC(=O)C;cOC;cC(=O)C;cO IMPPAT3_PHYID014215 CID_5320625 Plantainoside A 3-o-(3,4-dihydroxycinnamoyl)-2-(3,4-dihydroxyphenyl)ethyl beta-d-glucopy-+ CID_5320625 ZINC000033833337 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))OC=O)/C=C/cccccc6)O))O))))))))))O InChI=1S/C23H26O11/c24-11-18-20(30)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22+,23-/m1/s1 KOZSJSLASZUUFT-GCQWEDITSA-N CC(CCC1CCCCC1)CC1CCCC(CCCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCOC(OCCC2CCCCC2)C1 O=C(C=Cc1ccccc1)OC1CCOC(OCCc2ccccc2)C1 CO;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID014216 CID_5281778 Hellicoside helicoside|hellicoside CID_5281778 CHEBI:5646 ZINC000008234346 OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OC[C@H]cccccc6)O))O)))))O))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 IKASMYQBXBUEQS-AEAUTZEXSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID014217 CID_464 Hippuric acid hippuric acid CID_464 CHEMBL461 CHEBI:18089 ZINC000006344064 TE0865N2ET SCHEMBL7486 MolPort-000-182-644 O=C(c1ccccc1)NCC(=O)O O=Ccccccc6))))))NCC=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)NC;CC(=O)O IMPPAT3_PHYID014218 CID_5320623 Plantaginin plantaginin CID_5320623 CHEMBL2312739 CHEBI:80895 ZINC000033833335 SCHEMBL6238317 MolPort-046-508-978 OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1 VUGRLRAUZWGZJP-IAAKTDFRSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID014219 CID_44423103 Plantasioside plantasioside CID_44423103 CHEMBL228185 ZINC000028643945 O=C(OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O O=COC[C@H]O[C@H]OC[C@@H]O[C@@H]6[C@H][C@@H]%10O))O))))cccccc6)O))O)))))))))))))/C=C/cccccc6)O))O InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1 PAPHRQZMDUSBBD-CILOSVJESA-N CC(CCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)CCC2C1 OC(CCC1CCCCC1)OCC1CCC2OC(C3CCCCC3)COC2O1 O=C(C=Cc1ccccc1)OCC1CCC2OC(c3ccccc3)COC2O1 c/C=C/C(=O)OC;cO;CO[C@@H](C)OC;COC;CO IMPPAT3_PHYID014220 CID_11968737 Melittoside melittoside CID_11968737 CHEMBL3810093 ZINC000028536449 MolPort-046-418-675 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2C(=C[C@H]3O)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=C[C@H]5O)))CO))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1 LZKBAGSBRBMVBE-GVKBFFPQSA-N C1CCC(CC2CCCC3(CC4CCCCC4)CCCC23)CC1 C1CCC(OC2OCCC3(OC4CCCCO4)CCCC23)OC1 C1=CC2C(OC3CCCCO3)OC=CC2(OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;CC(=CC)C;CO[C@@H](C)OC IMPPAT3_PHYID014221 CID_5319292 Martynoside martynoside|Martynoside CID_5319292 CHEMBL503531 ZINC000049889542 SCHEMBL2158040 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1 WLWAYPFRKDSFCL-CNMJWYMJSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;cOC;c/C=C/C(=O)OC IMPPAT3_PHYID014222 CID_101085815 (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 3,4-dihydroaucubin CID_101085815 ZINC000059587373 OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OCC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@H][C@H][C@@H]5[C@@H]OCC6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h3,7-21H,1-2,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 OOJZWXCTDBXCJY-FKVJWERZSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C1)CCOC2OC1CCCCO1 CO;CC(=CC)C;CO[C@@H](O[C@@H](C)OC)C IMPPAT3_PHYID014223 CID_21603201 Globularin globularin|Globularin CID_21603201 ZINC000038143592 SCHEMBL9057920 MolPort-001-740-695 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccccc4)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]COC=O)/C=C/cccccc6)))))))))))O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 SCIGYBYAZUFDLA-LUVHZPKESA-N CC(CCC1CCCCC1)CCC12CC1CC1CCCC(CC3CCCCC3)C12 OC(CCC1CCCCC1)OCC12OC1CC1CCOC(OC3CCCCO3)C12 O=C(C=Cc1ccccc1)OCC12OC1CC1C=COC(OC3CCCCO3)C12 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;c/C=C/C(=O)OC IMPPAT3_PHYID014224 CID_44429861 Lavandulifolioside lavandulifolioside CID_44429861 CHEMBL436809 ZINC000095614527 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@H][C@H][C@@H]6O))O))O)))))))O))O)))))))O InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-/m0/s1 UDHCHDJLZGYDDM-SLZARYJYSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO[C@@H](OC)C IMPPAT3_PHYID014225 CID_5319221 Majoroside majaroside|majoroside CID_5319221 OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2=C(C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=CCC6=CC)[C@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-10,12-14,16-22H,3-4H2,1-2H3/t7?,9-,10+,12+,13-,14+,16-,17-/m0/s1 FTOKJPLQUSVDHI-KOGWUIJCSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCC=C2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)C(=C(C)C)C1 IMPPAT3_PHYID014226 CID_101243096 9-Hydroxy-cis-11-octadecenoic acid 9-hydroxy-cis-11-octadecenoic acid|9-hydroxy-cis-11-octadecenoic acid (isomer of recinoleic acid) CID_101243096 CCCCCC/C=C\CC(CCCCCCCC(=O)O)O CCCCCC/C=C\CCCCCCCCCC=O)O)))))))))O InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8- KNMSLQJUPUXEQJ-FLIBITNWSA-N C/C=C\C;CC(=O)O;CO IMPPAT3_PHYID014227 CID_101085816 6'-O-Glucosylaucubin 6'-0-beta-glucosylaucubin CID_101085816 ZINC000085646216 OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O InChI=1S/C21H32O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-3,8-30H,4-6H2/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21-/m0/s1 NOVFAHFRCMKDBE-HIKVWFBOSA-N C1CCC(CCC2CCCC(CC3CCCC4CCCC43)C2)CC1 C1CCC(OCC2CCCC(OC3OCCC4CCCC43)O2)OC1 C1=CC2C(C=COC2OC2CCCC(COC3CCCCO3)O2)C1 CO;CC(=CC)C;CO[C@@H](O[C@H]1CCC=CO1)C;CO[C@@H](C)OC IMPPAT3_PHYID014228 CHEMSPIDER_10235052 Ixoroside ixoroside|Ixoroside OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+/m1/s1 XQUFDDXBHJINGZ-PSWNKMJPSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C=O)=CO1)C IMPPAT3_PHYID014229 CID_180531 ((1R,6S)-2-((2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)nona-4,8-dien-9-yl)methyl benzoate Melampyroside CID_180531 OC[C@]1(O)O[C@H](OC2OC=C[C@@H]3[C@H]2C(=CC3)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@]O)O[C@H]OCOC=C[C@@H][C@H]6C=CC5))COC=O)cccccc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O10/c23-11-22(28)18(26)16(24)17(25)21(32-22)31-20-15-12(8-9-29-20)6-7-14(15)10-30-19(27)13-4-2-1-3-5-13/h1-5,7-9,12,15-18,20-21,23-26,28H,6,10-11H2/t12-,15+,16-,17-,18+,20?,21+,22+/m1/s1 NYNUGFOKJKFILZ-HKKMPEBQSA-N CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1 CO;C[C@@](O)(C)O[C@H](OC1CCC=CO1)C;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID014230 CID_53686719 12-Octadecenoic acid, 9-oxo-, (Z)- 9-oxooctadec-cis-enoic acid CID_53686719 CCCCCC=CCCC(=O)CCCCCCCC(=O)O CCCCCC=CCCC=O)CCCCCCCC=O)O InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21) BKJBXNYJVJPQLE-UHFFFAOYSA-N CC=CC;CC(C)=O;CC(=O)O IMPPAT3_PHYID014231 CID_12300212 Boschniakinic acid (+)-boschniakinic-acid CID_12300212 C[C@@H]1CCc2c1cncc2C(=O)O C[C@@H]CCcc5cncc6C=O)O InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/t6-/m1/s1 RLNQBGQGMYNOCX-ZCFIWIBFSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 cC(=O)O;cnc IMPPAT3_PHYID014232 CID_442507 Boschniakine (+)-boschniakine|boschniakine CID_442507 CHEBI:3157 O=Cc1cncc2c1CC[C@H]2C O=Cccnccc6CC[C@H]5C InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1 OPRAONAUWNNOOV-SSDOTTSWSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 cC=O;cnc IMPPAT3_PHYID014233 CID_627136 Platanin platanin CID_627136 Oc1c(C)c(O)c2c(c1O)oc(c(c2=O)O)c1ccccc1 OccC)cO)ccc6O))occc6=O))O))cccccc6 InChI=1S/C16H12O6/c1-7-10(17)9-12(19)14(21)15(8-5-3-2-4-6-8)22-16(9)13(20)11(7)18/h2-6,17-18,20-21H,1H3 JPYBEETXHUPGHX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID014234 CID_3084429 12-Tricosanol tricosan-12-ol|Tricosan-12-ol|12-tricosanol CID_3084429 ZINC000086001456 SCHEMBL1812051 CCCCCCCCCCCC(CCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCC)))))))))))O InChI=1S/C23H48O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3 PFMNFSXMCRSYMU-UHFFFAOYSA-N CO IMPPAT3_PHYID014235 CID_5318156 Amurensin amurensin CID_5318156 CHEMBL454069 ZINC000044358266 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6CCCO)C)C)))))occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1 UNHHWEHQUUGKEE-MLLLWRCASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID014236 CID_10998493 2-[(2R)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-ol occidol CID_10998493 ZINC000014616079 SCHEMBL6510934 Cc1ccc(c2c1C[C@@H](CC2)C(O)(C)C)C Ccccccc6C[C@@H]CC6))CO)C)C))))))C InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3/t12-/m1/s1 AFBBWQXTLZVDEE-GFCCVEGCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID014237 CID_5281251 Rhodoxanthin rhodoxanthin|Rhodoxanthin CID_5281251 CHEBI:8835 ZINC000030726567 51V984ID9Q SCHEMBL42598 C/C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C C/C=C\C=C\C=C\C=C\C=CC=O)CC\6C)C)))))C)))))\C)))))/C=C/C=C/C=C/C=C/C=C/C=C/C=CC=O)CC/6C)C)))))C)))))/C)))))/C InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24- VWXMLZQUDPCJPL-ZDHAIZATSA-N CC1CCC(CCCCCCCCCCCCCCCCCCC2CCC(C)CC2)CC1 OC1CCC(CCCCCCCCCCCCCCCCCCC2CCC(O)CC2)CC1 O=C1C=CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=C2C=CC(=O)CC2)CC1 CC1=CC(=O)CC/C1=C\C=C(C)\C=C\C=C(C)\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1/CCC(=O)C=C1C IMPPAT3_PHYID014238 CID_11063977 alpha-Biotol alpha-biotol CID_11063977 ZINC000034623505 O[C@H]1C[C@H]([C@]23[C@@H]1C(C)(C)[C@@H](C3)C(=CC2)C)C O[C@H]C[C@H][C@@][C@@H]5CC)C)[C@@H]C5)C=CC7))C))))))C InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15+/m1/s1 OBSHMGYCMVPNRU-MCZMQQNQSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CO;CC=C(C)C IMPPAT3_PHYID014239 CID_5318539 alpha-Isocuparenol alpha-isocuparenol CID_5318539 ZINC000013412377 O[C@H]1CC[C@@](C1(C)C)(C)c1ccc(cc1)C O[C@H]CC[C@@]C5C)C))C)cccccc6))C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1 AFRLMSOCDMQZOR-ZFWWWQNUSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 CO IMPPAT3_PHYID014240 CID_101324800 beta-Cuparenol Cuparenol, beta|beta-cuparenol CID_101324800 O[C@@H]1C[C@](C(C1)(C)C)(C)c1ccc(cc1)C O[C@@H]C[C@]CC5)C)C))C)cccccc6))C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m0/s1 SRSPZMSNYAVIMD-DZGCQCFKSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 CO IMPPAT3_PHYID014241 CID_5316214 Curcumene ether curcumene ether|Curcumene ether CID_5316214 SCHEMBL15770556 Cc1ccc(cc1)C1(C)CCCC(O1)(C)C Ccccccc6))CC)CCCCO6)C)C InChI=1S/C15H22O/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(2,3)16-15/h6-9H,5,10-11H2,1-4H3 NKSUFXDOOSPKIX-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCO2)CC1 c1ccc(C2CCCCO2)cc1 COC IMPPAT3_PHYID014242 CID_5316203 gamma-Cuparenol Cuparenol, gamma-|gamma-cuparenol CID_5316203 OCc1ccc(cc1)C1(C)CCCC1(C)C OCcccccc6))CC)CCCC5C)C InChI=1S/C15H22O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,16H,4,9-11H2,1-3H3 ZAOGHPYFYBQFLS-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCCC2)CC1 c1ccc(C2CCCC2)cc1 CO IMPPAT3_PHYID014243 CID_10998446 (4R)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one Cuparenone, beta-|Cuparenone,β-|beta-cuparenone CID_10998446 O=C1C[C@@](C(C1)(C)C)(C)c1ccc(cc1)C O=CC[C@@]CC5)C)C))C)cccccc6))C InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1 MTWLTRIBMFLOIL-HNNXBMFYSA-N CC1CCC(C2CCCCC2)C1 OC1CCC(C2CCCCC2)C1 O=C1CCC(c2ccccc2)C1 CC(=O)C IMPPAT3_PHYID014244 CID_11106791 (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one alpha-cuparenone CID_11106791 O=C1CC[C@@](C1(C)C)(C)c1ccc(cc1)C O=CCC[C@@]C5C)C))C)cccccc6))C InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1 CYQNNBVTDFXXHX-HNNXBMFYSA-N CC1CCC(C2CCCCC2)C1 OC1CCC(C2CCCCC2)C1 O=C1CCC(c2ccccc2)C1 CC(=O)C IMPPAT3_PHYID014245 CID_220338 Pimaric acid pimaric acid CID_220338 CHEMBL1410398 CHEBI:39 ZINC000003947550 88R98Z71NI SCHEMBL177983 MolPort-003-873-328 C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O C=C[C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1 MHVJRKBZMUDEEV-APQLOABGSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC(=CC)C;CC(=O)O IMPPAT3_PHYID014246 CID_82184 1,16-Hexadecanediol 1,16-hexadecanediol CID_82184 CHEMBL448715 ZINC000004521552 SCHEMBL318857 MolPort-003-927-213 OCCCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCCCO InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 GJBXIPOYHVMPQJ-UHFFFAOYSA-N CO IMPPAT3_PHYID014247 CID_10565597 (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 14, 15-dinor-13-oxo-8(17)-labden-19-oic acid CID_10565597 CC(=O)CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)O CC=O)CC[C@H]C=C)CCC[C@]6C)CCC[C@]6C)C=O)O InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15?,17+,18-/m0/s1 WJXLWXJYJCBHME-NDNZDJEJSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC(C)=O;C=C(C)C;CC(=O)O IMPPAT3_PHYID014248 CID_72620 Thujic acid thujic acid CID_72620 ZINC000001669506 8P6RC5945T SCHEMBL2474863 OC(=O)C1=CC=CC(C=C1)(C)C OC=O)C=CC=CCC=C7))C)C InChI=1S/C10H12O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3,(H,11,12) JHHXPQAUADQJBQ-UHFFFAOYSA-N C1CCCCCC1 C1CCCCCC1 C1=CC=CCC=C1 O=C(O)C1=CC=CCC=C1 IMPPAT3_PHYID014249 CID_270626 tert-Butylanisole tert-butylanisole CID_270626 ZINC000001704118 SCHEMBL142899 COc1ccccc1C(C)(C)C COcccccc6CC)C)C InChI=1S/C11H16O/c1-11(2,3)9-7-5-6-8-10(9)12-4/h5-8H,1-4H3 YIQUTYFGUKCQCY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID014250 CID_5462879 1,3-Hexadiene, (Z)- (z)-1,3-hexadiene CID_5462879 ZINC000071875376 SCHEMBL1760692 CC/C=C\C=C CC/C=C\C=C InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5- AHAREKHAZNPPMI-WAYWQWQTSA-N C=C/C=C\C IMPPAT3_PHYID014251 CAS_121606-18-6 6Beta,7beta,9alpha-trihydroxy-8,13-epoxy-labd-14-en-11-one 6beta,7beta,9alpha-trihydroxy-8,13-epoxy-labd-14-en-11-one C=CC1(C)CC(=O)C2(C(O1)(C)C(O)C(C1C2(C)CCCC1(C)C)O)O C=CCC)CC=O)CCO6)C)CO)CCC6C)CCCC6C)C)))))))O))))O InChI=1S/C20H32O5/c1-7-17(4)11-12(21)20(24)18(5)10-8-9-16(2,3)14(18)13(22)15(23)19(20,6)25-17/h7,13-15,22-24H,1,8-11H2,2-6H3 BEXJRVNGEWHUJR-UHFFFAOYSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO IMPPAT3_PHYID014252 CAS_121817-29-6 6Beta-hydroxy-8,13-epoxy-labd-14-en-11-one 6beta-hydroxy-8,13-epoxy-labd-14-en-11-one C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)C[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O C=C[C@@]C)CC=O)[C@H][C@@]O6)C)C[C@H][C@@H][C@]6C)CCCC6C)C)))))))O InChI=1S/C20H32O3/c1-7-18(4)11-13(21)16-19(5)10-8-9-17(2,3)15(19)14(22)12-20(16,6)23-18/h7,14-16,22H,1,8-12H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1 QSBSWAUSLLQUDV-FCZHJMSUSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO IMPPAT3_PHYID014253 CID_13673340 7-Deacetyl-1,9-dideoxyforskolin from Coleus forskohlii 6-beta-7-beta-dihydroxy-8,13-epoxy-labd-14-en-11-one CID_13673340 ZINC000025724256 C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))O InChI=1S/C20H32O4/c1-7-18(4)11-12(21)14-19(5)10-8-9-17(2,3)15(19)13(22)16(23)20(14,6)24-18/h7,13-16,22-23H,1,8-11H2,2-6H3/t13-,14+,15-,16-,18-,19+,20-/m0/s1 PNQDGVYRLQBNOL-GPRZKFDUSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCOC2CCC3CCCCC3C12 O=C1CCOC2CCC3CCCCC3C12 C=CC;CC(=O)C;COC;CO IMPPAT3_PHYID014254 CID_13820510 Epiisorosmanol 6beta-hydroxy-carnosol CID_13820510 CHEMBL2333536 ZINC000013383634 O[C@@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O O[C@@H][C@@H]OC=O)[C@][C@@H]6CC)C)CCC6)))))cc6ccCC)C))cc6O))O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1 UXVPWKDITRJELA-WWNBULGVSA-N CC1CC2CC3CCCCC13C1CCCCC21 OC1OC2CC3CCCCC31C1CCCCC21 O=C1OC2CC3CCCCC13c1ccccc12 CO;COC(=O)C;cO IMPPAT3_PHYID014255 CID_21768210 (4aS)-5,6,8-trihydroxy-7-[(2R)-2-hydroxypropyl]-1,2,4a-trimethyl-4H-phenanthrene-3,9-dione 16(r)-plectrinon-a CID_21768210 ZINC000014659967 C[C@H](Cc1c(O)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CC(=O)C(=C1C)C)O C[C@H]CccO)cO)ccc6O))C=O)C=C[C@]6C)CC=O)C=C6C))C))))))))))))))O InChI=1S/C20H22O6/c1-8(21)5-11-17(24)15-13(22)6-12-9(2)10(3)14(23)7-20(12,4)16(15)19(26)18(11)25/h6,8,21,24-26H,5,7H2,1-4H3/t8-,20+/m1/s1 RHZKGSAKRGMZTK-SQFXPLBJSA-N CC1CCC2CC(C)C3CCCCC3C2C1 OC1CCC2CC(O)C3CCCCC3C2C1 O=C1C=CC2=CC(=O)c3ccccc3C2C1 cO;cC(=O)C=C1CCC(=O)C(C)=C1C;CO IMPPAT3_PHYID014256 CID_101603222 Coleon S coleon s CID_101603222 ZINC000085925738 O=C1c2c(O)c(C(C)C)c(c(c2[C@@]2(C(=C1O)C(C)(C)[C@H](CC2)O)C)O)O O=CccO)cCC)C))ccc6[C@@]C=C%10O))CC)C)[C@H]CC6))O))))C)))O))O InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,21-23,25-26H,6-7H2,1-5H3/t9-,20+/m0/s1 BKRYNIDYZDMZFQ-GWNMQOMSSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1C=C2CCCCC2c2ccccc21 cC(=O)C(O)=C(C)C;cO;CO IMPPAT3_PHYID014257 CID_101603223 Coleon T coleon t CID_101603223 ZINC000014725034 O=C1c2c(O)c(C(C)C)c(c(c2[C@@]2([C@@H](C1=O)C(C)(C)[C@H](CC2)O)C)O)O O=CccO)cCC)C))ccc6[C@@][C@@H]C%10=O))CC)C)[C@H]CC6))O))))C)))O))O InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,18,21-23,25H,6-7H2,1-5H3/t9-,18-,20+/m0/s1 KYZIIBUTEUCONI-VTXLXBFVSA-N CC1C(C)C2CCCCC2C2CCCCC12 OC1C(O)C2CCCCC2C2CCCCC12 O=C1C(=O)C2CCCCC2c2ccccc21 cC(=O)C(=O)C;cO;CO IMPPAT3_PHYID014258 CID_13894262 6Beta,7Alpha-Dihydroxyroyleanone 7alpha,6beta-dihydroxyroyleanone CID_13894262 O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)C(=O)C(=O)C(=C2O)C(C)C O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)CCC6)))))C))C=O)C=O)C=C6O))CC)C InChI=1S/C20H28O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,15,17-18,21,23,25H,6-8H2,1-5H3/t15-,17+,18-,20+/m0/s1 JPRXQAIPKMANHS-ZNWBIBPKSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CO;CC1=C(O)C(=C(C)C(=O)C1=O)C IMPPAT3_PHYID014259 CID_162790 Coleon O coleon o CID_162790 CC(=O)OC1C(O)C2C(=C(C)CCC2(C2=C1C(=O)C1(C(C2=O)O)CC1C)C)C CC=O)OCCO)CC=CC)CCC6C=C%10C=O)CCC6=O))O))CC3C)))))))C)))))C InChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3 COUCVOMLOCIVHG-UHFFFAOYSA-N CC1CC2(CC2)C(C)C2CCC3CCCCC3C12 OC1CC2(CC2)C(O)C2CCC3CCCCC3C12 O=C1CC2(CC2)C(=O)C2=C1C1CCC=CC1CC2 COC(C)=O;CO;CC(=C(C)C)C;CC1=C(C)C(=O)CCC1=O IMPPAT3_PHYID014260 CID_91746513 8-epi-Dictamnol 8-epi-dictamnol|8-epi-Dictamnol CID_91746513 C=C1CCC=CC2C1CC[C@@]2(C)O C=CCCC=CCC7CC[C@@]5C)O InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10?,11?,12-/m1/s1 FIZZAWTVIDYQPI-HTAVTVPLSA-N CC1CCCCC2CCCC12 CC1CCCCC2CCCC12 C=C1CCC=CC2CCCC12 C=C(C)C;CC=CC;CO IMPPAT3_PHYID014261 CID_101254152 Angelicoidenol (+)-angelicoidenol|angelicoidenol CID_101254152 O[C@@H]1CC2(C(C1C[C@@H]2O)(C)C)C O[C@@H]CCCC5C[C@@H]5O))))C)C))C InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,10?/m1/s1 HLVIHBJQDKVEAL-CINMIUTLSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID014262 CID_101833767 9-Hydroxylinaloyl glucoside 9-hydroxylinaloyl glucoside|9-hydroxylinaloyl glucosides CID_101833767 CCCCCCCCCCC(/C(=C/CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/C)O CCCCCCCCCCC/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C))O InChI=1S/C26H48O7/c1-5-7-8-9-10-11-12-13-16-20(28)19(3)15-14-17-26(4,6-2)33-25-24(31)23(30)22(29)21(18-27)32-25/h6,15,20-25,27-31H,2,5,7-14,16-18H2,1,3-4H3/b19-15+/t20?,21-,22-,23+,24-,25+,26-/m1/s1 ZHXFKTIQPHAEBP-KGFFWSQDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;C/C=C(/C)C;CO[C@@H](C)OC;C=CC IMPPAT3_PHYID014263 CID_101831549 Linaloyl glucoside linaloyl-glucoside CID_101831549 CCCCCCCCCCC/C(=C/CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/C CCCCCCCCCCC/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C InChI=1S/C26H48O6/c1-5-7-8-9-10-11-12-13-14-16-20(3)17-15-18-26(4,6-2)32-25-24(30)23(29)22(28)21(19-27)31-25/h6,17,21-25,27-30H,2,5,7-16,18-19H2,1,3-4H3/b20-17+/t21-,22-,23+,24-,25+,26-/m1/s1 FYPLKHOEMZYGDB-SKJUTHBASA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C/C=C(/C)C;CO[C@@H](C)OC;CO;C=CC IMPPAT3_PHYID014264 CID_101600461 Plucheoside E plucheoside e (eudesmane sesquiterpenes) CID_101600461 ZINC000238763068 OC[C@H]1O[C@@H](O[C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@H]C6)CO)C)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H36O7/c1-11-5-6-15(21(4)8-7-12(9-13(11)21)20(2,3)26)28-19-18(25)17(24)16(23)14(10-22)27-19/h12-19,22-26H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16-,17+,18-,19+,21-/m1/s1 XOAJALCOPPOCQU-NZCZKXKFSA-N CC1CCC(CC2CCCCC2)C2CCCCC12 CC1CCC(OC2CCCCO2)C2CCCCC12 C=C1CCC(OC2CCCCO2)C2CCCCC12 CO;CO[C@@H](C)OC;C=C(C)C IMPPAT3_PHYID014265 CID_21631003 Plucheoside C plucheoside c (monoterpene glycoside) CID_21631003 ZINC000145898779 OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OcccC)ccc6CC)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O10/c1-10(2)12-5-4-11(3)6-13(12)30-19-17(25)16(24)15(23)14(31-19)7-28-20-18(26)21(27,8-22)9-29-20/h4-6,10,14-20,22-27H,7-9H2,1-3H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 LPCJLNSWIVWBQB-RHAOSNMYSA-N C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC IMPPAT3_PHYID014266 CID_14805261 Pterocarptriol pterocarptriol|Pterocarptriol CID_14805261 ZINC000015207839 O[C@H]1C[C@@](C)(O)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C O[C@H]C[C@@]C)O)[C@H][C@@]C6)C)CC[C@H]C6)CO)C)C InChI=1S/C15H28O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m1/s1 QRVJFHKYVKNIIK-MYYUVRNCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID014267 CID_101831550 Plucheoside A plucheoside a|Plucheoside A CID_101831550 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H](/C=C(\CC/C=C\2/C)/C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@H][C@@H]/C=C\CC/C=C\%10/C)))))/C)))OC=O)[C@H]5C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O8/c1-10-5-4-6-11(2)14(8-13-12(3)20(26)27-15(13)7-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h6-7,12-19,21-25H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 RABRMIJDHUKSES-RBQVGJONSA-N CC1CC2CCCCCCC(CC3CCCCC3)CC2C1 OC1CC2CC(OC3CCCCO3)CCCCCCC2O1 O=C1CC2CC(OC3CCCCO3)C=CCCC=CC2O1 CO;CO[C@@H](C)OC;C/C(C)=C\C;C/C=C(/C)C;COC(=O)C IMPPAT3_PHYID014268 CID_101831551 Plucheoside B plucheoside b|Plucheoside B CID_101831551 OC[C@H]1O[C@@H](OC2CC(C)(C)C(=C(C2O)C)/C=C/C(O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCC)C)C=CC6O))C))/C=C/CO)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9?,12?,13-,14?,15-,16+,17-,18-/m1/s1 YAYNNRVFBBEPHH-XSXAPSBVSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1=CCC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;C/C=C/C(=C(C)C)C IMPPAT3_PHYID014269 CID_15127592 Moretenol acetate moretenol acetate|Moretenol acetate CID_15127592 ZINC000255221616 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]1C(=C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]5C=C)C))))))))))))))C)))))C InChI=1S/C32H52O2/c1-20(2)22-12-16-29(6)23(22)13-18-31(8)25(29)10-11-26-30(7)17-15-27(34-21(3)33)28(4,5)24(30)14-19-32(26,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23-,24-,25+,26+,27-,29-,30-,31+,32+/m0/s1 JRAYHROVVIBKAS-BPDLLVCFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)OC;C=C(C)C IMPPAT3_PHYID014270 CID_156497 Lup-12-en-3-ol, (3beta,18beta,19beta)- neolupenol|Neolupenol CID_156497 ZINC000006020308 CC([C@H]1CC[C@]2([C@@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C CC[C@H]CC[C@][C@@H]5C=CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 LSACXWBGTOJFEP-DXGONMJDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCC3CCCCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID014271 CID_15379485 Plucheachromenone plucheachromenone CID_15379485 ZINC000013306417 CC(=O)c1ccc2c(c1O)OC(C=C2)(C)C CC=O)cccccc6O))OCC=C6))C)C InChI=1S/C13H14O3/c1-8(14)10-5-4-9-6-7-13(2,3)16-12(9)11(10)15/h4-7,15H,1-3H3 VNFUBWGCLFVKCB-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC(C)=O;cO;cOC;cC=CC IMPPAT3_PHYID014272 CID_129688936 23-Methyl-3-dotriacontanone 23-methyl-dotriacontan-3-one CID_129688936 CCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC(=O)CC)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC))))))))))))))))))))))C InChI=1S/C33H66O/c1-4-6-7-8-20-23-26-29-32(3)30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-33(34)5-2/h32H,4-31H2,1-3H3 FAEVEQFFTGIUPM-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID014273 CID_160760 [(3S,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate psi-taraxasterol acetate|ψ-taraxasterol acetate CID_160760 CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=CC1)C)C)C)C CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)C=CC6))C))))C)))))))))C)))))C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24?,25-,26+,27-,29-,30+,31-,32-/m1/s1 DYTVUYVLJDSMFA-SFCKFDFDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID014274 CID_5281604 Azaleatin azaleatin CID_5281604 CHEMBL470848 CHEBI:2945 ZINC000005998785 SO52512D8G SCHEMBL890990 MolPort-046-153-791 COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O COcccO)ccc6c=O)cco6)cccccc6)O))O))))))O InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3 RJBAXROZAXAEEM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID014275 CID_12308718 2-(3,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one azalein CID_12308718 COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O COcccO)ccc6c=O)cco6)cccccc6)O))O))))))OCOCC)CCC6O))O))O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(30-2)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3 FYSMTINDJSASRR-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;c=O;coc;cOC(C)OC IMPPAT3_PHYID014276 CID_443777 Isoshinanolone isoshinanolone|Isoshinanolone CID_443777 CHEMBL2023569 CHEBI:31733 C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O C[C@@H]CC=O)cc[C@@H]6O))cccc6O InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 YUPNHTWYVBHLMG-KSBSHMNSSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCc2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID014277 CID_92468470 Plumbagic acid plumbagic acid|Plumbagic acid CID_92468470 ZINC000014660285 OC(=O)C[C@H](C(=O)c1cccc(c1O)O)C OC=O)C[C@H]C=O)cccccc6O))O)))))))C InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m1/s1 SGNALGPYOOQHOT-ZCFIWIBFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cC(C)=O;cO IMPPAT3_PHYID014278 CID_44256696 Pelargonidin 3-rhamnoside 3-rhamnosides of pelargonidin|3-rhamnosides of pelargonidin CID_44256696 Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O Occcccc6))c[o+]cccO)ccc6cc%10O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))O InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1/t9?,17-,18?,19-,21-/m0/s1 RFOBAKWGJRIIMU-NXNGTVNRSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 cO;c[o+]c;cO[C@@H](C)OC;CO IMPPAT3_PHYID014279 CID_8640 1-Naphthylamine α-naphthylamine CID_8640 CHEMBL57394 CHEBI:50450 ZINC000001673028 9753I242R5 SCHEMBL9029 MolPort-000-871-485 Nc1cccc2c1cccc2 Ncccccc6cccc6 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 RUFPHBVGCFYCNW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cN IMPPAT3_PHYID014280 CID_100947538 Chitanone chitanone CID_100947538 CCC[C@H]1[C@@H](O)c2cccc(c2C(=O)[C@@]1(C)c1ccc(c2c1C(=O)C(=CC2=O)C)O)O CCC[C@H][C@@H]O)cccccc6C=O)[C@@]%10C)cccccc6C=O)C=CC6=O)))C)))))O))))))))O InChI=1S/C25H24O6/c1-4-6-15-23(30)13-7-5-8-16(26)19(13)24(31)25(15,3)14-9-10-17(27)21-18(28)11-12(2)22(29)20(14)21/h5,7-11,15,23,26-27,30H,4,6H2,1-3H3/t15-,23-,25-/m0/s1 PATAKNRHLQOFNB-RKPBBICVSA-N CC1CCC(C)C2C1CCCC2C1CCC2CCCCC2C1C OC1CCC(O)C2C1CCCC2C1CCC2CCCCC2C1O O=C1C=CC(=O)c2c1cccc2C1CCc2ccccc2C1=O CO;cC(=O)C;CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID014281 CID_633072 Chitranone chitranone|1,2-dihydro-1(s),5,5'-trihydroxy-2'-3( r )-dimethyl-2( r )-propyl-3,8'-bisnaphthalene-1',4'4'-trione (chitranone)|1,2-dihydro-1(s),5,5'-trihydroxy-2'-3( r )-dimethyl-2( r )-propyl-3,8'-bisnaphthalene-1',4'4'-trione (chitranone)|chitranone (binapthoquinone)|chitranone (binapthoquinone) CID_633072 CHEMBL470658 ZINC000044417732 O=C1C(=CC(=O)c2c1ccc(c2O)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)C O=CC=CC=O)cc6cccc6O))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))))))C InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3 ITGPISXKMZIRAV-UHFFFAOYSA-N CC1CCC(C)C2CC(C3CC(C)C4CCCCC4C3C)CCC12 OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12 O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21 CC1=CC(=O)ccC1=O;cO;cC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID014282 CID_271296 Methylnaphthazarin 2-methylnaphthazarin CID_271296 CHEMBL11475 ZINC000001704707 SCHEMBL10409133 MolPort-002-525-117 CC1=CC(=O)c2c(C1=O)c(O)ccc2O CC=CC=O)ccC6=O))cO)ccc6O InChI=1S/C11H8O4/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,12-13H,1H3 YKPXIWHBRBFRQM-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID014283 CID_100947539 Plumbazeylanone plumbazeylanone CID_100947539 O=C1c2cccc(c2C(=O)C2([C@H]1C[C@@]1([C@@]2(C)C(=O)c2c(C1=O)c(O)ccc2)C)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)O O=Ccccccc6C=O)C[C@H]%10C[C@@][C@@]5C)C=O)ccC6=O))cO)ccc6))))))))C))))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))O InChI=1S/C34H24O9/c1-14-25(28(40)22-15(26(14)38)7-4-10-19(22)35)34-18(27(39)16-8-5-11-20(36)23(16)31(34)43)13-32(2)30(42)24-17(9-6-12-21(24)37)29(41)33(32,34)3/h4-12,18,35-37H,13H2,1-3H3/t18-,32-,33+,34?/m0/s1 ZNOZTOWEEVMYMJ-OEKPZDJWSA-N CC1CC(C23C(C)C4CCCCC4C(C)C2CC2C(C)C4CCCCC4C(C)C23)C(C)C2CCCCC12 OC1CC(C23C(O)C4CCCCC4C(O)C2CC2C(O)C4CCCCC4C(O)C23)C(O)C2CCCCC12 O=C1C=C(C23C(=O)c4ccccc4C(=O)C2CC2C(=O)c4ccccc4C(=O)C23)C(=O)c2ccccc21 cC(=O)C;CC1=C(C)C(=O)ccC1=O;cO IMPPAT3_PHYID014284 CID_5316891 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one 2,5-dimethyl-7-hydroxychromone CID_5316891 CHEMBL509319 CHEBI:173911 ZINC000014447816 SCHEMBL18096537 Oc1cc(C)c2c(c1)oc(cc2=O)C OcccC)ccc6)occc6=O)))C InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3 CRNGFKXWIYTEPH-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cO;coc;c=O IMPPAT3_PHYID014285 CID_100947536 Isozeylanone isozeylanone|isozeylinone|Isozeylanone CID_100947536 ZINC000085950180 CC1=C(CC2=CC(=O)c3c(C2=O)cccc3O)C(=O)c2c(C1=O)cccc2O CC=CCC=CC=O)ccC6=O))cccc6O)))))))))))C=O)ccC6=O))cccc6O InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3 CEBZDZOZLNOOFL-UHFFFAOYSA-N CC1CC(CC2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 OC1CC(CC2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 O=C1C=C(CC2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 CC1=C(C)C(=O)ccC1=O;CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID014286 CID_338719 3-Chloro-5-hydroxy-2-methylnaphthalene-1,4-dione 3-chloroplumbagin|3-chloroplumbagin CID_338719 ZINC000001585084 SCHEMBL5174518 CC1=C(Cl)C(=O)c2c(C1=O)cccc2O CC=CCl)C=O)ccC6=O))cccc6O InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3 LHPOSZYLQOYNDN-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=C(Cl)C(=O)ccC1=O;cO IMPPAT3_PHYID014287 CID_146680 (2,2'-Binaphthalene)-5,5',8,8'-tetrone, 1,1'-dihydroxy-6,6'-dimethyl- elliptinone|elliptinone|Elliptinone CID_146680 CHEMBL2023568 O=C1C=C(C)C(=O)c2c1c(O)c(cc2)c1ccc2c(c1O)C(=O)C=C(C2=O)C O=CC=CC)C=O)cc6cO)ccc6))cccccc6O))C=O)C=CC6=O))C InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3 TXVAHWOABLOYCD-UHFFFAOYSA-N CC1CCC(C)C2CC(C3CCC4C(C)CCC(C)C4C3)CCC12 OC1CCC(O)C2CC(C3CCC4C(O)CCC(O)C4C3)CCC12 O=C1C=CC(=O)c2cc(-c3ccc4c(c3)C(=O)C=CC4=O)ccc21 CC1=CC(=O)ccC1=O;cO IMPPAT3_PHYID014288 CID_10571940 ((1S,5R,6S)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl benzoate zeylenone CID_10571940 CHEMBL4468212 ZINC000039031821 O=C(c1ccccc1)OC[C@@]1(O)C(=O)C=C[C@H]([C@@H]1O)OC(=O)c1ccccc1 O=Ccccccc6))))))OC[C@@]O)C=O)C=C[C@H][C@@H]6O))OC=O)cccccc6 InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1 UUNZIGRBVXAOSR-PLMTUMEDSA-N CC(CCC1CC(CC(C)C2CCCCC2)CCC1C)C1CCCCC1 OC1CCC(OC(O)C2CCCCC2)CC1COC(O)C1CCCCC1 O=C(OCC1CC(OC(=O)c2ccccc2)C=CC1=O)c1ccccc1 cC(=O)OC;CO;CC=CC(=O)C IMPPAT3_PHYID014289 CID_5281541 Fulvoplumierin fulvoplumierin|Fulvoplumierin|pigment 5'-carbomethoxy-3',4',1,2-cumalino-ω-propenylfulvene (fulvoplumierin) CID_5281541 CHEMBL445545 CHEBI:5188 ZINC000001531581 88W5O194BU SCHEMBL436269 C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)OC C/C=C/C=C\C=Ccc\5c=O)occ6C=O)OC InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+ RFUJEBHESHKXKW-PRKJJMSOSA-N CC1CCCC2CCC(C)C12 CC1CCC2CCOC(O)C12 C=C1C=Cc2ccoc(=O)c21 C/C=C/C=C1\C=Ccc1;c=O;coc;cC(=O)OC IMPPAT3_PHYID014290 CID_102004584 Protoplumericin A Protoplumericin A CID_102004584 ZINC000252478235 MolPort-039-052-717 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(C=C3)C=C(C(=O)O2)[C@@H](OC(=O)/C=C/c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C=C5))C=CC=O)O5))[C@@H]OC=O)/C=C/cccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H42O19/c1-15(50-23(39)8-5-16-3-6-17(7-4-16)51-34-29(44)27(42)25(40)21(12-37)52-34)19-11-36(55-32(19)47)10-9-18-20(31(46)48-2)14-49-33(24(18)36)54-35-30(45)28(43)26(41)22(13-38)53-35/h3-11,14-15,18,21-22,24-30,33-35,37-38,40-45H,12-13H2,1-2H3/b8-5+/t15-,18+,21+,22+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36+/m0/s1 AFYIWKNGSIYXCQ-WLJLAZGQSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CC2(CCC3CCCC(CC4CCCCC4)C32)CC1C OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CC2(CCC3CCOC(OC4CCCCO4)C32)OC1O O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1=CC2(C=CC3C=COC(OC4CCCCO4)C32)OC1=O CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC=CC;CC1=CCOC1=O;c/C=C/C(=O)OC;cO[C@@H](C)OC IMPPAT3_PHYID014291 CID_7690 4-Methoxyphenylacetic acid 4-methoxyphenylacetic acid CID_7690 CHEMBL1760597 CHEBI:55501 ZINC000000157067 AJP2V8U5K6 SCHEMBL240822 MolPort-000-004-522 COc1ccc(cc1)CC(=O)O COcccccc6))CC=O)O InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) NRPFNQUDKRYCNX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(=O)O IMPPAT3_PHYID014292 CID_13509826 Ethyl 2,3-dimethoxybenzoate ethyl 2,3-dimcthoxybenzoate CID_13509826 ZINC000034077576 SCHEMBL7688461 MolPort-009-520-421 CCOC(=O)c1cccc(c1OC)OC CCOC=O)cccccc6OC)))OC InChI=1S/C11H14O4/c1-4-15-11(12)8-6-5-7-9(13-2)10(8)14-3/h5-7H,4H2,1-3H3 MMIYZAMZODWWEB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID014293 CID_5354342 Butyl oleate n-butyl oleate CID_5354342 CHEMBL3183174 CHEBI:82946 ZINC000085480590 487I65419Q SCHEMBL79292 MolPort-001-783-805 CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCCC InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12- WIBFFTLQMKKBLZ-SEYXRHQNSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID014294 CID_31278 Butyl stearate n-butyl stearate CID_31278 CHEBI:85983 ZINC000060254423 6Y0AI5605C SCHEMBL28437 MolPort-003-939-325 CCCCCCCCCCCCCCCCCC(=O)OCCCC CCCCCCCCCCCCCCCCCC=O)OCCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 ULBTUVJTXULMLP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014295 CID_61342 Heptyl octanoate heptyl octanoate|n-heptyl n-octanoate CID_61342 CHEBI:172098 ZINC000086022556 RV47OTT39J SCHEMBL332428 CCCCCCCOC(=O)CCCCCCC CCCCCCCOC=O)CCCCCCC InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3 TZXWLJYLYILFGM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014296 CID_91694682 Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate neryl phenylacetate CID_91694682 O=C(Oc1ccccc1)CC/C=C(\CCC=C(C)C)/C O=COcccccc6)))))))CC/C=C\CCC=CC)C)))))/C InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-18(19)20-17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11- PCXFODQCJDGIDX-WJDWOHSUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID014297 CID_1712058 2-Benzylideneheptanal α-n-amylcinnamic aldehyde CID_1712058 CHEMBL1611291 CHEBI:32318 ZINC000001874357 06T2G22P2C SCHEMBL113320 MolPort-000-892-075 CCCCC/C(=C/c1ccccc1)/C=O CCCCC/C=C/cccccc6)))))))/C=O InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11- HMKKIXGYKWDQSV-KAMYIIQDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C(/C)C=O IMPPAT3_PHYID014298 CID_5365976 Allyl alpha-ionone allylionone CID_5365976 CHEMBL3184724 CHEBI:168531 8IP66F9ODG SCHEMBL232005 MolPort-001-766-682 C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C C=CCCC=O)/C=C/CC=CCCC6C)C)))))C InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+ FXCYGAGBPZQRJE-ZHACJKMWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=CC;C/C=C/C(C)=O;CC=C(C)C IMPPAT3_PHYID014299 CID_61319 Allyl propionate allyl n-propionate CID_61319 CHEBI:166457 ZINC000001683670 0OYW8C5029 SCHEMBL194711 CCC(=O)OCC=C CCC=O)OCC=C InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 XRFWKHVQMACVTA-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID014300 CID_2750488 2-Propenoic acid, 3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester menthyl cinnamate CID_2750488 CC1CCC(C(C1)OC(=O)C=Cc1ccccc1)C(C)C CCCCCCC6)OC=O)C=Ccccccc6)))))))))))CC)C InChI=1S/C19H26O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,10,12,14-15,17-18H,9,11,13H2,1-3H3 XUHLCFAFTMPEKX-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 cC=CC(=O)OC IMPPAT3_PHYID014301 CID_220701 2-Methoxyphenyl hexanoate guaiacyl n-caproate CID_220701 ZINC000001672852 SCHEMBL4090350 MolPort-002-827-227 CCCCCC(=O)Oc1ccccc1OC CCCCCC=O)Occcccc6OC InChI=1S/C13H18O3/c1-3-4-5-10-13(14)16-12-9-7-6-8-11(12)15-2/h6-9H,3-5,10H2,1-2H3 QERSHYZMPGXOIY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cOC(C)=O IMPPAT3_PHYID014302 CID_7336 Carvyl propionate carvyl propionate CID_7336 SCHEMBL891525 CCC(=O)OC1CC(CC=C1C)C(=C)C CCC=O)OCCCCC=C6C))))C=C)C InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 DFVXNZOMAOGTBL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C;C=C(C)C IMPPAT3_PHYID014303 CID_101667093 (1R,4R,6R,8R,10R,11Z,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one allamcin|allamcin CID_101667093 C/C=C/1\C(=O)O[C@]23[C@@H]1O[C@H]1[C@@H]3[C@@H](C=C2)C[C@@H](O1)O C/C=C\C=O)O[C@@][C@@H]\5O[C@H][C@@H]5[C@@H]C=C8))C[C@@H]O6)O InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2-/t6-,8+,9-,10+,12-,13+/m0/s1 DWWKELQVGKIHDR-MHRHNCDFSA-N CC1CC23CCC4CCCC(CC2C1C)C43 CC1C(O)OC23CCC4CCOC(OC12)C43 C=C1C(=O)OC23C=CC4CCOC(OC12)C43 C/C=C1/CCOC1=O;C[C@H](O)O[C@H](C)OC;CC=CC IMPPAT3_PHYID014304 CID_44593505 15-Demethylplumieride 15-demethylplumieride|15-demethylplumieride CID_44593505 CHEMBL464702 ZINC000042920327 MolPort-035-706-017 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@]C=C5))OC=O)C=C5)[C@@H]O)C))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1 GGLAWDIODKKBQZ-SZSWQRSVSA-N CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1 OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1 O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=CC;CC1=CCOC1=O IMPPAT3_PHYID014305 CID_44257126 Plumerubroside plumerubroside|Plumerubroside|(2r,3s)-3,4'-dihydroxy-7-3',5'-trimethoxyflavan-5-o-β-d-glucopyranoside (plumerubroside)|(2r,3s)-3,4'-dihydroxy-7-3',5'-trimethoxyflavan-5-o-β-d-glucopyranoside (plumerubroside) CID_44257126 OCC1O[C@@H](Oc2cc(OC)cc3c2C[C@H](O)[C@H](O3)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC))ccc6C[C@H]O)[C@H]O6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18?,20+,21-,22?,23+,24+/m0/s1 IBKHAIJVZGYPDV-AEHBIEOASA-N C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 CO;cO[C@@H](C)OC;cOC;cO IMPPAT3_PHYID014306 CID_14583329 Plumerinine plumerinine|Plumerinine CID_14583329 ZINC000169672008 O[C@H]1C[C@@H](C(C)C)N2[C@H](C1)[C@H](C)CC[C@H]2C O[C@H]C[C@@H]CC)C))N[C@H]C6)[C@H]C)CC[C@H]6C InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1 WPYIYVXSMXASQL-PEBLQZBPSA-N C1CCC2CCCCC2C1 C1CCN2CCCCC2C1 C1CCN2CCCCC2C1 CO;CN(C)C IMPPAT3_PHYID014307 CID_133561840 (1R,4R,8S,10S,11R,14R)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid β-dihydroplumericinic acid CID_133561840 CC[C@H]1C(=O)O[C@]23[C@H]1O[C@H]1[C@@H]3[C@@H](C=C2)C(=CO1)C(=O)O CC[C@H]C=O)O[C@@][C@H]5O[C@H][C@@H]5[C@@H]C=C8))C=CO6))C=O)O InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10+,13+,14-/m1/s1 GRJLGDWPUYQSHL-MYHKTPMESA-N CC1CC2CC3CCCC4CCC2(C1)C43 OC1CC2OC3OCCC4CCC2(O1)C43 O=C1CC2OC3OC=CC4C=CC2(O1)C43 COC(=O)C;CO[C@H]1CCC(C(=O)O)=CO1;CC=CC IMPPAT3_PHYID014308 CID_20055005 Pododacric acid pododacric acid|Pododacric acid CID_20055005 ZINC000086004481 BP3MU3VH64 SCHEMBL6259124 OCC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@]3(C)C(=O)O)CO OCCcccCC[C@@H][C@]c6cc%10O))))C)CCC[C@]6C)C=O)O)))))))))))))CO InChI=1S/C20H28O5/c1-19-6-3-7-20(2,18(24)25)17(19)5-4-12-8-14(13(10-21)11-22)16(23)9-15(12)19/h8-9,13,17,21-23H,3-7,10-11H2,1-2H3,(H,24,25)/t17-,19-,20+/m1/s1 DARXGOKMAVGSTE-RLLQIKCJSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CO;cO;CC(=O)O IMPPAT3_PHYID014309 CID_100699 (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione podolactone c CID_100699 CS(=O)C[C@@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3C1OC(=O)[C@@]3([C@H]1[C@]2(C)C[C@H]1[C@@H]3O1)C)(O)C CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3COC=O)[C@@][C@H]5[C@]%10C)C[C@H][C@@H]6O3))))))C)))))))))))))O)C InChI=1S/C20H24O8S/c1-17-6-8-13(25-8)19(3)12(17)11(27-16(19)22)14-20(28-14)9(17)5-10(21)26-15(20)18(2,23)7-29(4)24/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11?,12+,13-,14+,15+,17+,18-,19+,20-,29?/m0/s1 SZWRHPLVENMBBZ-MHTREMEFSA-N CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)C3C1 OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1 O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1 CS(C)=O;C[C@H]1O[C@]12COC(=O)C=C2C;COC(=O)C;C[C@@H]1O[C@@H]1C;CO IMPPAT3_PHYID014310 CID_101235519 Podolactone D podolactone d|Podolactone D CID_101235519 CS(=O)C[C@@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)CC=C3)C)(O)C CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)CC=C6)))))C)))))))))))))O)C InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-,28?/m0/s1 JBOCKXJDIJBMIP-ATUGAVKGSA-N CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1 OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1 O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1 CS(C)=O;CC1=CC(=O)OC[C@]12O[C@@H]2C;COC(=O)C;CC=CC;CO IMPPAT3_PHYID014311 CID_442036 Hallactone B hallactone b|Hallactone B CID_442036 CHEBI:5607 ZINC000004097899 O=C1O[C@H]([C@](CS(=O)(=O)C)(O)C)[C@@]23C(=C1)[C@@]1(C)C[C@@H]4O[C@@H]4[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C O=CO[C@H][C@]CS=O)=O)C)))O)C))[C@]C=C6)[C@@]C)C[C@@H]O[C@@H]3[C@][C@@H]7[C@@H][C@H]%11O%12))OC5=O)))))C InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1 AVQGMZMZZORTNF-KTFIAZJISA-N CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)C3C1 OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1 O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1 CC1=CC(=O)OC[C@]12O[C@@H]2C;CS(C)(=O)=O;CO;C[C@@H]1O[C@@H]1C;COC(=O)C IMPPAT3_PHYID014312 CID_3084328 Nagilactone A nagilactone a|Nagilactone A CID_3084328 CHEMBL4213981 O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)CC[C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C O=cocCC)C))ccc6)[C@@]C)[C@H]O)CC[C@][C@@H]6[C@@H][C@@H]%10O))OC5=O)))))C InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16+,18+,19+/m1/s1 IPVNWFZBGGPURL-ZVXCOOMCSA-N CC1CCC2CC3CC(C)C4CCCC(C2C1)C34 OC1CC2C(CO1)CC1OC(O)C3CCCC2C13 O=C1OC2Cc3coc(=O)cc3C3CCCC1C23 c=O;coc;CO;COC(=O)C IMPPAT3_PHYID014313 CID_5320646 Putraflavone podocarpusflavone b|putraflavone|Podocarpusflavone B|Putraflavone|podocarpus flavone b CID_5320646 CHEMBL144630 ZINC000003594862 MolPort-035-705-955 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC COcccccc6))ccc=O)cco6)cccc6O)))O))cccccc6O))))ccc=O)cco6)cccc6O)))OC InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3 GZTVUTQZSAZUIY-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID014314 CID_365764 Auricularic acid auricularic acid CID_365764 C=CC1C(=C)CCC2C1CCC1C2(C)CCCC1(C)C(=O)O C=CCC=C)CCCC6CCCC6C)CCCC6C)C=O)O InChI=1S/C20H30O2/c1-5-14-13(2)7-9-16-15(14)8-10-17-19(16,3)11-6-12-20(17,4)18(21)22/h5,14-17H,1-2,6-12H2,3-4H3,(H,21,22) XFHAKDIYTJGGSQ-UHFFFAOYSA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1CCC2C(CCC3CCCCC32)C1 C=CC;C=C(C)C;CC(=O)O IMPPAT3_PHYID014315 CID_54698096 Pogopyrone A pogopyrone a|pogopyrones a CID_54698096 ZINC000105424808 Cc1cc(O)c(c(=O)o1)C(=O)/C=C(/c1ccccc1)\O CcccO)cc=O)o6))C=O)/C=C/cccccc6))))))\O InChI=1S/C15H12O5/c1-9-7-12(17)14(15(19)20-9)13(18)8-11(16)10-5-3-2-4-6-10/h2-8,16-17H,1H3/b11-8- HPYSFAOVSHADSB-FLIBITNWSA-N CC1CCCCC1C(C)CCC1CCCCC1 OC(CCC1CCCCC1)C1CCCOC1O O=C(C=Cc1ccccc1)c1cccoc1=O cO;c=O;coc;cC(=O)/C=C(/c)O IMPPAT3_PHYID014316 CID_54684275 3-Acetyl-4-hydroxy-6-phenyl-2h-pyran-2-one pogopyrone b|pogopyrones b CID_54684275 ZINC000005712976 SCHEMBL5632532 CC(=O)c1c(O)cc(oc1=O)c1ccccc1 CC=O)ccO)ccoc6=O)))cccccc6 InChI=1S/C13H10O4/c1-8(14)12-10(15)7-11(17-13(12)16)9-5-3-2-4-6-9/h2-7,15H,1H3 FFHCNOWGZDJWHG-UHFFFAOYSA-N CC1CCCC(C2CCCCC2)C1 OC1CCCC(C2CCCCC2)O1 O=c1cccc(-c2ccccc2)o1 cC(C)=O;cO;coc;c=O IMPPAT3_PHYID014317 CID_91711829 Cycloseychellene cycloseychellene|Cycloseychellene|Cycloseychellene CID_91711829 CC1CCC2(C3(C1CC1C2(C1C3)C)C)C CCCCCCC6CCC6C3C7))C)))))C))C InChI=1S/C15H24/c1-9-5-6-14(3)13(2)8-12-11(7-10(9)13)15(12,14)4/h9-12H,5-8H2,1-4H3 XPWRIXBORAHMCD-UHFFFAOYSA-N C1CC2CC3C4CC2C(C1)C34 C1CC2CC3C4CC2C(C1)C34 C1CC2CC3C4CC2C(C1)C34 IMPPAT3_PHYID014318 CID_131752045 delta-Patchoulene delta-patchoulene CID_131752045 CC1CC=C2C1CC1CCC2(C1(C)C)C CCCC=CC5CCCCC7C5C)C))C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h6,10-12H,5,7-9H2,1-4H3 CGKPYZICXYDFLF-UHFFFAOYSA-N C1CC2CC3CCC(C3)C2C1 C1CC2CC3CCC(C3)C2C1 C1=C2C(CC1)CC1CCC2C1 CC=C(C)C IMPPAT3_PHYID014319 CID_638057 Bicyclo[3.1.1]heptane bicyclo [3.1.1] heptane|bicyclo(3,1,1)heptane, CID_638057 SCHEMBL8483 C1CC2CC(C1)C2 CCCCCC6)C4 InChI=1S/C7H12/c1-2-6-4-7(3-1)5-6/h6-7H,1-5H2 SHOMMGQAMRXRRK-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 IMPPAT3_PHYID014320 CID_548886 3-Hexadecyne 3-hexadecyne CID_548886 SCHEMBL6467458 CCCCCCCCCCCCC#CCC CCCCCCCCCCCCC#CCC InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-5,7,9-16H2,1-2H3 HRFPRVYNMNOAQO-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID014321 CID_54695756 Dhelwangin dhelwangin|pogostone|Dhelwangin CID_54695756 CHEBI:138756 ZINC000013437345 SCHEMBL131729 MolPort-027-720-903 CC(CCC(=O)c1c(O)cc(oc1=O)C)C CCCCC=O)ccO)ccoc6=O)))C))))))))C InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 AJFJTORMMHWKFW-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=c1cccco1 cC(C)=O;cO;coc;c=O IMPPAT3_PHYID014322 CID_101591279 Patchoulipyridine patchoulipyridine|Patchoulipyridine CID_101591279 Cc1ccc2c(n1)C[C@@H]1C([C@@]2(C)CC1)(C)C Ccccccn6)C[C@@H]C[C@@]6C)CC5)))C)C InChI=1S/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3/t11-,15+/m1/s1 BGCPDKKBYLHBFS-ABAIWWIYSA-N C1CCC2C(C1)CC1CCC2C1 C1CNC2CC3CCC(C3)C2C1 c1cnc2c(c1)C1CCC(C2)C1 cnc IMPPAT3_PHYID014323 CID_91895389 Epoxyparvinolide epoxyparvinolide CID_91895389 MolPort-035-706-212 C=C1CCC2OC2(CC[C@@H]2[C@@H]1OC(=O)C2(C)C)C C=CCCCOC3CC[C@@H][C@@H]%10OC=O)C5C)C))))))))C InChI=1S/C15H22O3/c1-9-5-6-11-15(4,18-11)8-7-10-12(9)17-13(16)14(10,2)3/h10-12H,1,5-8H2,2-4H3/t10-,11?,12-,15?/m1/s1 RJLKXMONMKZDGP-NGWKBDRKSA-N CC1CC2CCC3CC3CCC(C)C2C1 CC1CCC2OC2CCC2CC(O)OC12 C=C1CCC2OC2CCC2CC(=O)OC12 C=C(C)C;CC1OC1(C)C;CC(=O)OC IMPPAT3_PHYID014324 CID_340131 Purpurascenin purpurascenin|Purpurascenin CID_340131 COc1cc(OC)c(cc1c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC)OC COcccOC))ccc6coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC))))))))))OC InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3 DWKFMLSGCLXYER-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID014325 CID_53440428 1-(2-Hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one 1-(2- hydroxy-4,6-dime-thoxyphenyl)but-2-en-1-one|1-(2-hydroxy-4,6-dimethoxyphenyl)-but-2-en-1-one CID_53440428 CC=CC(=O)c1c(O)cc(cc1OC)OC CC=CC=O)ccO)cccc6OC))))OC InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3 ZKVIBKWHKHBWPT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)C=CC;cO;cOC IMPPAT3_PHYID014326 CID_53322523 Stellatin stellatin CID_53322523 CHEMBL1684136 CHEBI:67369 ZINC000014814600 816P6563TH COc1cc2oc(C)cc(=O)c2c(c1OC)O COcccocC)cc=O)c6cc%10OC)))O InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3 PJCFJNHVNWMRPD-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID014327 CID_14162648 (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one verticilone CID_14162648 C/C=C/C(=O)c1c(O)cc(cc1OC)OC C/C=C/C=O)ccO)cccc6OC))))OC InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3/b5-4+ ZKVIBKWHKHBWPT-SNAWJCMRSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)/C=C/C;cO;cOC IMPPAT3_PHYID014328 CID_129847954 (z)-5-Decen-4-olide (z) 5-decan-4-olide|(z)-5-decen-4-olide|(z)5-decen-4-olide CID_129847954 CCCC/C=C\C1CCC(=O)O1 CCCC/C=C\CCCC=O)O5 InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h5-6,9H,2-4,7-8H2,1H3/b6-5- PMHUBJASDAOHML-WAYWQWQTSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014329 CID_101643625 4,5-Dihydro-5-[(Z)-1-butenyl]furan-2(3H)-one (z)-5-octen-4-olide|(z)5-octen-4-olide CID_101643625 CC/C=C\C1CCC(=O)O1 CC/C=C\CCCC=O)O5 InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h3-4,7H,2,5-6H2,1H3/b4-3- OIFWIMMVESHKCW-ARJAWSKDSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014330 CID_5352428 (Z)-4-Hydroxy-6-dodecenoic acid lactone (z)-6-dodecen-4-olide|(z)6-dodecen-4-olide|(z) 6-dodecen-4-olide CID_5352428 CHEBI:172053 O8B631XC2S SCHEMBL309361 CCCCC/C=C\CC1CCC(=O)O1 CCCCC/C=C\CCCCC=O)O5 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6- QFXOXDSHNXAFEY-SREVYHEPSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014331 CID_6428855 (Z)-6-Nonen-4-olide (z)6-nonen-4-olide|(z)-6-nonen-4-olide CID_6428855 2MNL392UBF CC/C=C\CC1CCC(=O)O1 CC/C=C\CCCCC=O)O5 InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h3-4,8H,2,5-7H2,1H3/b4-3- FPWNJNJVLBJJSN-ARJAWSKDSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014332 CID_7636 2-Ethylhexyl acrylate 2-ethylhexyl acrylate CID_7636 CHEMBL1574328 CHEBI:82465 HR49R9S6XG SCHEMBL14869 MolPort-001-792-166 CCCCC(COC(=O)C=C)CC CCCCCCOC=O)C=C)))))CC InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 GOXQRTZXKQZDDN-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID014333 CID_5364598 5-Octadecene, (E)- 5-octadecene CID_5364598 SCHEMBL1222180 CCCCCCCCCCCC/C=C/CCCC CCCCCCCCCCCC/C=C/CCCC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-18H2,1-2H3/b11-9+ YIYQJOMDMPTKEL-PKNBQFBNSA-N C/C=C/C IMPPAT3_PHYID014334 CID_12980879 Tuberose lactone (z,z) 6,9-dodecadien-4-olide CID_12980879 388RBW40WH SCHEMBL8660973 CC/C=C\C/C=C\CC1CCC(=O)O1 CC/C=C\C/C=C\CCCCC=O)O5 InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6- YNHBLISDDXOUDQ-CWWKMNTPSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014335 CID_153967 (3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol suberosol|Suberosol CID_153967 CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C)C CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))O))))C)))))C InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25?,26+,27+,29-,30-,31-/m1/s1 MJRURUDEESYVHI-UKQIABKDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C(=CCC3CCCCC23)C2CCCC2C1 C=C(C)C;CC=C(C)C(=CC)C;CO IMPPAT3_PHYID014336 CID_6438696 Polyalthialdoic acid polyalthialdoic acid|Polyalthialdoic acid CID_6438696 ZINC000013400658 O=C/C(=C\C(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C O=C/C=C\C=O)O)))/CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C))))))C InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12-/t15-,17+,19+,20+/m1/s1 LUZARHTWSOXFLP-DQLOYZPXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C/C(C=O)=C/C(=O)O;CC=C(C)C IMPPAT3_PHYID014337 CID_130672 Darienine Darienine|darienine|Darienine|darienine(tetrahydroproteoberberine alkaloids)|darienine(tetrahydroproteoberberine alkaloids) CID_130672 CHEMBL449820 ZINC000006071993 F33SQ49WKW COc1c(OC)c(O)cc2c1-c1nccc(c1C2=O)C COccOC))cO)ccc6-cncccc6C9=O)))C InChI=1S/C15H13NO4/c1-7-4-5-16-12-10(7)13(18)8-6-9(17)14(19-2)15(20-3)11(8)12/h4-6,17H,1-3H3 BZDOUYRDEWHTCN-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2NCCCC12 O=C1c2ccccc2-c2ncccc21 cOC;cO;cnc;cC(=O)c IMPPAT3_PHYID014338 CID_158566 Noroliveroline noroliveroline CID_158566 CHEMBL464657 O[C@H]1c2ccccc2-c2c3[C@@H]1NCCc3cc1c2OCO1 O[C@H]cccccc6-cc[C@@H]%10NCCc6ccc%10OCO5 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m0/s1 CKIYSMRPIBQTHQ-HOTGVXAUSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CO;CNC;c1cOCO1 IMPPAT3_PHYID014339 CID_14378578 Polyfothine polyfothine|Polyfothine|polyforthine CID_14378578 CHEMBL464665 COc1cc2-c3nccc(c3C(=O)c2cc1OC)C COccc-cncccc6C=O)c9cc%13OC)))))))C InChI=1S/C15H13NO3/c1-8-4-5-16-14-9-6-11(18-2)12(19-3)7-10(9)15(17)13(8)14/h4-7H,1-3H3 RBIBQZUFRNYSOK-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2NCCCC12 O=C1c2ccccc2-c2ncccc21 cOC;cnc;cC(=O)c IMPPAT3_PHYID014340 CID_101707 Berbine berbine|tetrahydroprotoberberine|Tetrahydroprotoberberine CID_101707 CHEBI:35611 728C74FB5Z SCHEMBL659757 c1ccc2c(c1)CC1N(C2)CCc2c1cccc2 cccccc6)CCNC6)CCcc6cccc6 InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2 BRLDZKPJJNASGG-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 CN(C)C IMPPAT3_PHYID014341 CID_101698415 Caryolan-4-ol caryolan-4-ol CID_101698415 O[C@]12CCC[C@](C2)(C)[C@@H]2[C@@H](CC1)C(C2)(C)C O[C@@]CCC[C@]C6)C)[C@@H][C@@H]CC9))CC4)C)C InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-15(16)7-4-6-14(12,3)10-15/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 BEWUVKDSNDTXGX-PAPYEOQZSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CO IMPPAT3_PHYID014342 CID_4428124 2-Methylnonanal 2-methylnonanal CID_4428124 SCHEMBL111148 CCCCCCCC(C=O)C CCCCCCCCC=O))C InChI=1S/C10H20O/c1-3-4-5-6-7-8-10(2)9-11/h9-10H,3-8H2,1-2H3 MNXNDLQGVDOJQY-UHFFFAOYSA-N CC=O IMPPAT3_PHYID014343 CID_14657398 5,8-Cyclocaryophyllan-4-ol 5,8-cyclocaryophyllan-4-ol CID_14657398 CC1(C)C[C@H]2[C@H]1CC[C@@]([C@H]1[C@]2(C)CC1)(C)O CCC)C[C@H][C@H]4CC[C@@][C@H][C@]7C)CC4))))C)O InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1 CPLGPDHGFNXBOA-BUONHZGMSA-N C1CC2CCC2C2CCC2C1 C1CC2CCC2C2CCC2C1 C1CC2CCC2C2CCC2C1 CO IMPPAT3_PHYID014344 CID_6429079 5,11-Epoxycadin-1(10)-ene 5,11-epoxycadin-1(10)-ene|5,11-Epoxycadin-1(10)-ene CID_6429079 CC1CCC2C3C1OC(C3CCC2=C)(C)C CCCCCCC6OCC5CCC9=C)))))C)C InChI=1S/C15H24O/c1-9-6-8-12-13-11(9)7-5-10(2)14(13)16-15(12,3)4/h10-14H,1,5-8H2,2-4H3 QIBQOCDVTFISGY-UHFFFAOYSA-N CC1CCC2CCC3CCCC1C32 CC1CCC2COC3CCCC1C23 C=C1CCC2COC3CCCC1C23 C=C(C)C;COC IMPPAT3_PHYID014345 CID_91748291 trans-beta-Sesquiphellandrol trans-β-sesquiphellandrol CID_91748291 CC([C@H]1C=CC(=C)[C@@H](C1)O)CCC=C(C)C CC[C@H]C=CC=C)[C@@H]C6)O))))))CCC=CC)C InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3/t12?,14-,15+/m0/s1 UNSGLJWOHGSVLW-JQXSQYPDSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC;CO;CC=C(C)C IMPPAT3_PHYID014346 CID_129790 Isooncodine(azafluorene alkaloids) Isooncodine(azafluorene alkaloids)|isooncodine(azafluorene alkaloids) CID_129790 CHEMBL465438 ZINC000006071995 FJ5C9B526C COc1cc2-c3nccc(c3C(=O)c2cc1O)C COccc-cncccc6C=O)c9cc%13O))))))C InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-6-11(18-2)10(16)5-9(8)14(17)12(7)13/h3-6,16H,1-2H3 ZGTNOBINDHBZID-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2CCCCC2C2NCCCC12 O=C1c2ccccc2-c2ncccc21 cOC;cnc;cC(=O)c;cO IMPPAT3_PHYID014347 CID_343547 Oxostephanine oxostephanine|Oxostephanine CID_343547 CHEMBL521933 ZINC000001592858 COc1cccc2-c3c4c(C(=O)c12)nccc4cc1c3OCO1 COccccc-cccC=O)c%106))nccc6ccc%10OCO5 InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3 HPWGRUBQQWPQKG-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;cC(=O)c;cnc;c1cOCO1 IMPPAT3_PHYID014348 CID_101589162 Polycarponoside A polycarponoside a|Polycarponoside A CID_101589162 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO))))))))))))O))O InChI=1S/C52H84O22/c1-47(2)13-14-52(22-57)24(15-47)23-7-8-30-48(3)11-10-32(49(4,21-56)29(48)9-12-50(30,5)51(23,6)16-31(52)58)72-44-40(66)37(63)41(27(19-55)70-44)73-46-42(74-45-39(65)36(62)33(59)25(17-53)69-45)35(61)28(20-67-46)71-43-38(64)34(60)26(18-54)68-43/h7-8,25-46,53-66H,9-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,48+,49+,50-,51-,52-/m1/s1 IVWNDKJNCBDYNE-POTCJATESA-N C1CCC(CC2CC(CC3CCCC3)CCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 C1=CC2C3CCC(OC4CCC(OC5OCC(OC6CCCO6)CC5OC5CCCCO5)CO4)CC3CCC2C2CCC3CCCCC3=C12 CO;CO[C@@H](C)OC;CC(=C(C)C=CC)C;CO[C@@H](OC)C IMPPAT3_PHYID014349 CID_332529 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one chinensinaphthol CID_332529 CHEMBL495476 ZINC000001574725 SCHEMBL4096679 COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 ZYUVOQCJYNAWNV-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 cOC;cC(=O)OC;c1cOCO1;cO IMPPAT3_PHYID014350 CID_5315828 Chinensinaphthol methyl ether chinensinaphthol methyl ether CID_5315828 CHEMBL510411 ZINC000014640995 COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)OC COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))OC InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3 SFPLCCUNXOBTQY-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 cOC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID014351 CHEMSPIDER_4475038 Chisulactone chisulactone|chisulactone COc1cc(ccc1OC)/C=C/1\C(=O)OCC1Cc1ccc2c(c1)OCO2 COcccccc6OC)))))/C=C\C=O)OCC\5Ccccccc6)OCO5 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8- CSKOHFAJPKLSBP-PXNMLYILSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccccc1 cOC;c/C=C1/CCOC1=O;c1cOCO1 IMPPAT3_PHYID014352 CID_132350840 (3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one|suchilactone|Suchilactone|suchilactone(2-piperonylidene-3-veratryl-3δ-γ-butyrolactone) CID_132350840 Molport-044-754-194 COc1cc(ccc1OC)C[C@H]1COC(=O)/C/1=C/c1ccc2c(c1)OCO2 COcccccc6OC)))))C[C@H]COC=O)/C/5=C/cccccc6)OCO5 InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1 GVNUFBXIXQNOCF-MDNIKOHYSA-N CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccccc2)C1=Cc1ccc2c(c1)OCO2 cOC;c/C=C1\CCOC1=O;c1cOCO1 IMPPAT3_PHYID014353 CID_71627223 E-senegasaponin a senegasaponin a|senegasaponins a CID_71627223 CHEBI:66464 COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11+/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1 MHKVFEQHYBEOHA-IONNRMTHSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(CC3CCCC3)C2)C1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1 cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014354 CID_44202127 (4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid senegasaponin b|senegasaponins b CID_44202127 COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](C)O[C@H](C(C1O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O[C@@H]1OCC(C(C1O)O)O[C@H]1O[C@H](CO)[C@H](C(C1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CCC4[C@@]3(C)CCC3[C@]4(C)CC(C([C@@]3(C)C(=O)O)O[C@@H]3OC(CO)C([C@@H]([C@H]3O)O)O)O)[C@H]2CC(CC1)(C)C)CO COcccccc6))/C=C\C=O)O[C@H][C@H]C)O[C@H]CC6O))O[C@@H]OCC)[C@@H]CC6O))O))O[C@@H]OCCCC6O))O))O[C@H]O[C@H]CO))[C@H]CC6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CCC[C@@]6C)CCC[C@]6C)CCC[C@@]6C)C=O)O)))O[C@@H]OCCO))C[C@@H][C@H]6O))O))O)))))))O)))))))))))[C@H]6CCCC%10))C)C)))))CO InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11-/t29?,30-,34+,35?,36+,37?,38?,39?,40?,42+,43?,44?,45?,46-,47?,48?,49?,50+,51?,52?,53-,54-,55?,56?,57-,58-,59+,60-,61-,65+,66+,67-,68-,69-/m0/s1 FVWWKTQCICTOAX-LNELGMOQSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 cOC;c/C=C\C(=O)OC;C[C@H](OC(C)=O)OC;CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014355 CID_12442762 Tenuigenin senegenin|senegin CID_12442762 ZINC000034039734 06S1QH951L SCHEMBL4031105 MolPort-020-005-767 ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O ClC[C@H]C[C@H][C@@]C=C6[C@@H]CCC)C)CC[C@@]6CC%10))C=O)O))))))))))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)C=O)O)))O InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 CWHJIJJSDGEHNS-MYLFLSLOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CCl;CC(=O)O;CO;CC(=C(C)C)C IMPPAT3_PHYID014356 CID_102067274 Hydroxysenegenin hydroxysenegin CID_102067274 OC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O OC[C@H]C[C@H][C@@]C=C6[C@@H]CCC)C)CC[C@@]6CC%10))C=O)O))))))))))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)C=O)O)))O InChI=1S/C30H46O7/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 ZRACRHQLAUZTFO-MYLFLSLOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=O)O;CC(=C(C)C)C IMPPAT3_PHYID014357 CID_10278 Methyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate gaultherin|monotropitoside CID_10278 SCHEMBL7040744 COC(=O)c1ccccc1OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O COC=O)cccccc6OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3 VHUNCYDAXJGCLO-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 cC(=O)OC;cOC(C)OC;COC(C)OC;CO IMPPAT3_PHYID014358 CID_5461026 Manninotriose manninotriose CID_5461026 CHEBI:31005 ZINC000064622619 SCHEMBL207885 MolPort-044-649-425 O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O O=C[C@@H][C@H][C@@H][C@@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))O))O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 FZWBNHMXJMCXLU-YRBKNLIBSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CC=O;CO[C@H](C)OC;CO IMPPAT3_PHYID014359 CID_12200729 2-(Phenylmethyl)furan 2-benzylfuran CID_12200729 SCHEMBL596315 c1ccc(cc1)Cc1ccco1 cccccc6))Ccccco5 InChI=1S/C11H10O/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-8H,9H2 MLRBNIXMTWSDJU-UHFFFAOYSA-N C1CCC(CC2CCCC2)CC1 C1CCC(CC2CCCO2)CC1 c1ccc(Cc2ccco2)cc1 coc IMPPAT3_PHYID014360 CID_80551 Pentylpyrazine 2-pentylpyrazine CID_80551 CHEMBL330081 ZINC000001675684 Y68H0XHI2R SCHEMBL1325052 CCCCCc1cnccn1 CCCCCccnccn6 InChI=1S/C9H14N2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3 KNDDHUQSPNJCKY-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID014361 CID_86228487 2,3,5-Triethyl-2-cyclopentene-1-one 2,3,5-triethyl-cyclopent-2-en-1-one CID_86228487 CCC1CC(=C(C1=O)CC)CC CCCCC=CC5=O))CC)))CC InChI=1S/C11H18O/c1-4-8-7-9(5-2)11(12)10(8)6-3/h9H,4-7H2,1-3H3 MQZRTCODUUNGDL-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID014362 CHEMSPIDER_201540 Butyl furyl ketone butyl furyl ketone CCCCC(=O)c1ccco1 CCCCC=O)cccco5 InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3 HTOZHTBIOGGHDJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(C)=O IMPPAT3_PHYID014363 CID_5282709 2-Heptenoic acid trans-hept-2-enoic acid|2-heptenoic acid CID_5282709 CHEBI:38364 ZINC000001765586 1IB74EZ67V SCHEMBL193588 MolPort-003-662-506 CCCC/C=C/C(=O)O CCCC/C=C/C=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+ YURNCBVQZBJDAJ-AATRIKPKSA-N C/C=C/C(=O)O IMPPAT3_PHYID014364 CID_44566677 (2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid desmethoxysenegin iis CID_44566677 CHEMBL509317 COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]2CC(CC1)(C)C)CO COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))[C@H]6CCCC%10))C)C)))))CO InChI=1S/C69H102O31/c1-29-53(98-57-48(80)44(76)38(27-90-57)96-60-50(82)46(78)43(75)37(26-71)95-60)47(79)51(83)58(91-29)99-55-52(84)54(97-41(73)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(93-59-49(81)45(77)42(74)36(25-70)94-59)56(85)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-72,74-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34+,35-,36+,37+,38+,39+,40+,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59+,60-,61-,65+,66+,67-,68-,69-/m0/s1 XZXCGZPYWXZADL-MNTBZWSXSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CC(CC6CCCCC6)CCC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014365 CID_21669942 (2S,3r,4s,4ar,6ar,6br,8as,12ar,14ar,14br)-8a-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4s,5r,6s)-5-[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12, (2s,3r,4s,4ar,6ar,6br,8as,12ar,14ar,14br)-8a-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4s,5r,6s)-5-[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,|senegin iiis CID_21669942 Molport-039-141-283 COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1 QSTBHNPMHXYCII-KJCIHCEPSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1 cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014366 CID_11953920 Senegin II senegin iis CID_11953920 OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))OC=O)/C=C/cccccc6)OC)))OC)))))))))))C)))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))CO)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1 MNXFXXWQAAMVMW-IXESHWLYSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@@H](OC(C)=O)C;c/C=C/C(=O)OC;cOC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014367 CID_71448934 Senegin IV senegin iv CID_71448934 COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C InChI=1S/C81H122O39/c1-31-46(87)51(92)56(97)68(107-31)116-63-60(101)72(109-33(3)61(63)115-67-55(96)50(91)42(29-106-67)113-70-58(99)53(94)48(89)40(27-82)111-70)118-65-64(117-69-57(98)52(93)47(88)32(2)108-69)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)34(4)110-73(65)120-75(104)80-22-21-76(5,6)25-38(80)37-16-17-43-77(7)26-39(85)66(119-71-59(100)54(95)49(90)41(28-83)112-71)79(9,74(102)103)44(77)19-20-78(43,8)81(37,30-84)24-23-80/h11-16,18,31-34,38-44,46-73,82-85,87-101H,17,19-30H2,1-10H3,(H,102,103)/b18-13+/t31-,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57+,58?,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,77+,78+,79-,80-,81-/m0/s1 ARSZFSLDAVWWJY-LDQGSHSVSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(CC3CCCCC3)C2)C1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1 cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO[C@@H](C)OC;CO;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID014368 CID_44566678 Senegose A senegose a CID_44566678 CHEMBL504200 OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)cccccc6)))))))))COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))OC=O)/C=C/cccccc6)OC)))O InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-31(67)33(18-28)81-3)55(44(73)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1 KEOOBLDQSOGREN-HSMVKCCNSA-N CC(CCC1CCCCC1)CCC1(CC2CCC(CC(C)CCC3CCCCC3)C(CC3CCC(CC4CCCCC4)CC3)C2CC2CCCCC2)CCCC1CC(C)C1CCCCC1 OC(CCC1CCCCC1)OCC1(OC2OCC(OC(O)CCC3CCCCC3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(O)C1CCCCC1 O=C(C=Cc1ccccc1)OCC1(OC2OCC(OC(=O)C=Cc3ccccc3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(=O)c1ccccc1 CO;C[C@](O[C@H](C)OC)(C)OC;cC(=O)OC;c/C=C/C(=O)OC;cOC;cO;COC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID014369 CID_21588226 Tenuifolin tenuifolin CID_21588226 ZINC000252482242 SCHEMBL4025429 MolPort-039-052-330 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6CO))CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1 DBJLNNAUDGIUAE-YGIRLYIESA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID014370 CID_642486 Lanierone lanierone CID_642486 SCHEMBL1301789 CC1=CC(C)(C)C=C(C1=O)O CC=CCC)C)C=CC6=O))O InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3 GKOBUKITZSFCJC-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCC=C1 CC1=CCC=C(O)C1=O IMPPAT3_PHYID014371 CID_11169063 Polygalaxanthone III polygalaxanthone iiis CID_11169063 ZINC000085531601 SY43GUR3DE MolPort-028-600-142 COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1 LLJUCXMVRPAONX-AYATVRNWSA-N CC1C2CCCCC2CC2CCC(C3CCCC(CCC4CCCC4)C3)CC21 OC1C2CCCCC2OC2CCC(C3CCCC(COC4CCCO4)O3)CC21 O=c1c2ccccc2oc2ccc(C3CCCC(COC4CCCO4)O3)cc12 cOC;CO;cO;coc;c=O;COC;CO[C@@H](C)OC IMPPAT3_PHYID014372 CID_5321295 Sibiricaphenone sibiricaphenone CID_5321295 ZINC000070457464 OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 FOOOHAFYCMYYBP-QLDOSHOCSA-N C1CCC(CC2CCCCC2CC2CCCCC2)CC1 C1CCC(OC2OCCCC2OC2CCCCO2)CC1 c1ccc(OC2OCCCC2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cC(C)=O;CO[C@@H](C)OC IMPPAT3_PHYID014373 CID_64960 1,5-Anhydro-D-glucitol d-1,5-anhydroglucitol CID_64960 CHEMBL344637 CHEBI:16070 ZINC000004097377 Y79RBL5ZLQ SCHEMBL114051 MolPort-006-111-098 OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 MPCAJMNYNOGXPB-SLPGGIOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC IMPPAT3_PHYID014374 CID_46173929 Sibiricoside B sibiricoside b|Sibiricoside B CID_46173929 CHEBI:81169 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4(O)CC4C3C(C)C3(O4)OCC(CC3O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCC=CCCC6CCCC6O)CCC5CC)CO5)OCCCC6O)))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3 QURPLLAPNURGHG-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID014375 CID_46173928 Sibiricoside A sibiricoside a|Sibiricoside A CID_46173928 CHEBI:81168 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 OTWKACNCVAYEGM-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(OC)C;COC(C)OC IMPPAT3_PHYID014376 CID_5364006 Vitexin xyloside vitexin xyloside|Vitexin xyloside CID_5364006 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)C1OC(COC2OC(O)C(C(C2O)O)O)C(C(C1O)O)O Occcccc6))ccc=O)cco6)cccc6O)))O))COCCOCOCO)CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C26H28O15/c27-9-3-1-8(2-4-9)13-6-12(30)15-10(28)5-11(29)16(23(15)39-13)24-20(34)18(32)17(31)14(40-24)7-38-26-22(36)19(33)21(35)25(37)41-26/h1-6,14,17-22,24-29,31-37H,7H2 JPMTYZSEANLMKJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(CCC2CCCCC2)C1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(COC2CCCCO2)O1 O=c1cc(-c2ccccc2)oc2c(C3CCCC(COC4CCCCO4)O3)cccc12 cO;CO;c=O;coc;COC;COC(C)OC(O)C IMPPAT3_PHYID014377 CID_2724265 L-2,4-Diaminobutyric acid dihydrochloride l-alpha,gamma-diaminobutyric-acid CID_2724265 SCHEMBL318746 MolPort-001-766-373 N[C@H](C(=O)O)CCN.Cl.Cl N[C@H]C=O)O))CCN.Cl.Cl InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/t3-;;/m0../s1 CKAAWCHIBBNLOJ-QTNFYWBSSA-N CN;CC(=O)O;Cl IMPPAT3_PHYID014378 CID_44152530 Pratioside A pratioside a|Pratioside A CID_44152530 OC[C@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4C3(O)[C@H](C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)CO5)CC[C@H]CO6))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C45H72O19/c1-19-7-12-43(58-18-19)20(2)44(57)29(63-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,44)4)45(64-40-37(56)34(53)31(50)27(16-47)60-40)38(35(54)32(51)28(17-48)62-45)61-39-36(55)33(52)30(49)26(15-46)59-39/h5,19-20,22-40,46-57H,6-18H2,1-4H3/t19-,20-,22?,23?,24?,25?,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+/m1/s1 HXYJUHLEFBPRHW-ZKXDQRRYSA-N C1CCC(CC2CCCCC2(CC2CCCCC2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(C3(OC4CCCCO4)OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;C[C@](O[C@@H](C)OC)(C)OC;CC=C(C)C;COC(C)(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID014379 CID_44150207 Pratioside B pratioside b|Pratioside B CID_44150207 OC[C@H]1O[C@@H](O[C@@]2(O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4C3(O)[C@H](C)[C@@](O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C51H84O25/c1-20(19-69-44-40(64)36(60)32(56)27(15-52)70-44)7-12-49(67)21(2)50(68)31(75-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,50)4)51(76-46-42(66)38(62)34(58)29(17-54)72-46)43(39(63)35(59)30(18-55)74-51)73-45-41(65)37(61)33(57)28(16-53)71-45/h5,20-21,23-46,52-68H,6-19H2,1-4H3/t20?,21-,23?,24?,25?,26?,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50?,51+/m1/s1 OPJCZSJVAANWJS-OHHAGILHSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7(CC8CCCCC8)CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(C5(OC6CCCCO6)OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(C3(OC4CCCCO4)OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;C[C@](O[C@@H](C)OC)(C)OC;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID014380 CID_44258239 Isoaffinetin isoaffinetin|Isoaffinetin CID_44258239 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1cc(O)c(c(c1)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccO)ccc6)O))O InChI=1S/C21H20O12/c22-5-13-17(28)19(30)20(31)21(33-13)15-8(24)4-12-14(18(15)29)7(23)3-11(32-12)6-1-9(25)16(27)10(26)2-6/h1-4,13,17,19-22,24-31H,5H2/t13?,17-,19+,20?,21+/m1/s1 YVQAFWXBYGHQPW-BPIQGPLOSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;c=O;coc IMPPAT3_PHYID014381 CID_10391477 Aviculin aviculin CID_10391477 CHEMBL2332673 ZINC000095586842 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))cccccc6)OC)))O))))))))O InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1 FPJFPMQEUVMUKU-CDDCGRQRSA-N C1CCC(CCC2CCC3CCCCC3C2C2CCCCC2)CC1 C1CCC(C2C(COC3CCCCO3)CCC3CCCCC32)CC1 c1ccc(C2c3ccccc3CCC2COC2CCCCO2)cc1 CO;cOC;cO;CO[C@@H](C)OC IMPPAT3_PHYID014382 CID_14524431 Myricetin 3-alpha-L-arabinofuranoside betmidin CID_14524431 CHEMBL497046 CHEBI:168235 ZINC000031158085 MolPort-001-741-030 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20-/m0/s1 OXJKSVCEIOYZQL-IEGSVRCHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID014383 CID_73604 Deidaclin deidaclin CID_73604 CHEBI:4373 ZINC000004097525 OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C#N))C=CCC5))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1 HBCFZAXOSTUEHA-ZSOJELSESA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC#N;CC=CC IMPPAT3_PHYID014384 CID_101182023 Passibiflorin passibiflorin CID_101182023 OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@@H](C2)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=C[C@@H]C5)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H27NO11/c1-7-10(21)12(23)14(25)16(27-7)28-8-2-3-18(4-8,6-19)30-17-15(26)13(24)11(22)9(5-20)29-17/h2-3,7-17,20-26H,4-5H2,1H3/t7-,8+,9-,10-,11-,12+,13+,14-,15-,16+,17+,18-/m1/s1 WSDAOKMCDDRLAL-OZCVSGGTSA-N C1CCC(CC2CCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCC(OC3CCCCO3)C2)OC1 C1=CC(OC2CCCCO2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC#N;CC=CC IMPPAT3_PHYID014385 CID_134105 (1S,4S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile passicapsin CID_134105 OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](C2)O[C@@H]2C[C@H](O)[C@H]([C@H](O2)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=C[C@H]C5)O[C@@H]C[C@H]O)[C@H][C@H]O6)C))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H27NO10/c1-8-13(22)10(21)4-12(26-8)27-9-2-3-18(5-9,7-19)29-17-16(25)15(24)14(23)11(6-20)28-17/h2-3,8-17,20-25H,4-6H2,1H3/t8-,9-,10+,11-,12-,13+,14-,15+,16-,17+,18-/m1/s1 KQTRNMODDGXNSU-OASXGSIPSA-N C1CCC(CC2CCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCC(OC3CCCCO3)C2)OC1 C1=CC(OC2CCCCO2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC#N;CC=CC;C[C@@H](OC)OC IMPPAT3_PHYID014386 CID_636565 (1R,2S,3S)-2,3-dihydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile passiguatemalin CID_636565 OC[C@H]1O[C@H](O[C@@]2(C#N)CC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@@]C#N))CC[C@@H][C@@H]5O))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C12H19NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h5-11,14-19H,1-3H2/t5-,6+,7-,8-,9+,10-,11+,12+/m0/s1 GVFAYMLCFVOLFT-VVKLXUGQSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1CCC(OC2CCCC2)OC1 CO;CO[C@H](C)OC;CC#N IMPPAT3_PHYID014387 CID_15596187 (1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile tetraphyllin a CID_15596187 ZINC000200272743 OC[C@H]1O[C@@H](O[C@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=CCC5))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12-/m1/s1 HBCFZAXOSTUEHA-XZPZHEHLSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC#N;CC=CC IMPPAT3_PHYID014388 CID_14311178 [(1S,4S)-4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate tetraphyllin b sulfate CID_14311178 ZINC000238743043 OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](C2)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@]C#N))C=C[C@H]C5)OS=O)=O)O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H17NO10S/c13-5-12(2-1-6(3-12)23-24(18,19)20)22-11-10(17)9(16)8(15)7(4-14)21-11/h1-2,6-11,14-17H,3-4H2,(H,18,19,20)/t6-,7-,8-,9+,10-,11+,12-/m1/s1 OXUIYNFEUWRHJJ-QCMKSTAZSA-N C1CCC(CC2CCCC2)CC1 C1CCC(OC2CCCC2)OC1 C1=CC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC#N;CC=CC;COS(=O)(=O)O IMPPAT3_PHYID014389 CID_44575681 Vanicoside A vanicoside a CID_44575681 CHEMBL454490 ZINC000169358757 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)C)ccc1O COccc/C=C/C=O)OC[C@H]O[C@@H]O[C@]COC=O)/C=C/cccccc6))O))))))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)C))))))))))))ccc6O InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3/b21-10+,22-11+,23-13+,24-12+/t39-,40-,45-,46-,47+,48-,49+,50+,51+/m1/s1 RNXDQKHOEWIRNH-FSZFHJIYSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2(CCC(C)CCC3CCCCC3)CC(CCC(C)CCC3CCCCC3)CC2CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2(COC(O)CCC3CCCCC3)OC(COC(O)CCC3CCCCC3)CC2OC(O)CCC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2(COC(=O)C=Cc3ccccc3)OC(COC(=O)C=Cc3ccccc3)CC2OC(=O)C=Cc2ccccc2)O1 cOC;c/C=C/C(=O)OC;C[C@](O[C@@H](C)OC)(C)OC;cO;CO;CC(=O)OC IMPPAT3_PHYID014390 CID_44259744 Vogelin vogelin|Vogelin CID_44259744 CHEBI:168152 COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O COccO)cO)ccc6c=O)cco6)cccccc6))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))))O InChI=1S/C22H22O11/c1-8-14(24)17(27)19(29)22(31-8)32-10-5-3-9(4-6-10)20-18(28)16(26)13-12(33-20)7-11(23)15(25)21(13)30-2/h3-8,14,17,19,22-25,27-29H,1-2H3/t8?,14-,17?,19-,22-/m0/s1 COJAFCZHQKNUSI-CHSYGBCRSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 cO;cOC;c=O;coc;cO[C@@H](C)OC;CO IMPPAT3_PHYID014391 CID_15541888 Podioda-7,17,21-triene podioda-7,17,21-triene|Podioda-7,17,21-triene CID_15541888 C/C(=C\CCC=C(C)C)/CCC([C@@]1(C)CC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C)C C/C=C\CCC=CC)C))))))/CCC[C@@]C)CC[C@H]C5=CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C30H50/c1-22(2)12-9-10-13-23(3)14-15-24(4)29(7)21-18-26-25(29)16-17-27-28(5,6)19-11-20-30(26,27)8/h12-13,16,24,26-27H,9-11,14-15,17-21H2,1-8H3/b23-13+/t24?,26-,27-,29+,30+/m0/s1 AYLQZDVHKCZPQY-LXCVNLFGSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 C1=C2CCCC2C2CCCCC2C1 C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID014392 CID_441890 Osladin osladin CID_441890 CHEBI:7800 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3[C@@H](C2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@@H]CCC[C@H][C@H]O6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1 QZOALWMSYRBZSA-XSAMIUIESA-N CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4)C3CCC2C2CCC(CC3CCCCC3CC3CCCCC3)CC12 OC1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12 O=C1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12 CO;CO[C@@H](C)OC;CC(=O)C;CO[C@H](O[C@@H](C)OC)C IMPPAT3_PHYID014393 CID_101289688 17,21-Epoxyhopane 17,21-epoxyhopane CID_101289688 ZINC000255222742 CC([C@]12CC[C@]3([C@@]2(O1)CC[C@@]1([C@@H]3CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C CC[C@@]CC[C@][C@@]5O6)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C InChI=1S/C30H50O/c1-20(2)29-18-16-28(8)23-11-10-22-25(5)14-9-13-24(3,4)21(25)12-15-26(22,6)27(23,7)17-19-30(28,29)31-29/h20-23H,9-19H2,1-8H3/t21-,22+,23-,25-,26+,27+,28+,29-,30-/m0/s1 KJQRFXWWJWEVIX-LJROJTLDSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CC1CCC23 C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23 C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23 C[C@]1(C)O[C@@]1(C)C IMPPAT3_PHYID014394 CID_6148082 Glucocaffeic acid glucocaffeic acid CID_6148082 CHEBI:143038 SCHEMBL6672527 OCC1OC(Oc2ccc(cc2O)/C=C/C(=O)O)C(C(C1O)O)O OCCOCOcccccc6O)))/C=C/C=O)O)))))))))CCC6O))O))O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+ OHEYCHKLBCPRLZ-DUXPYHPUSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;cO;c/C=C/C(=O)O IMPPAT3_PHYID014395 CID_44257084 Polydine polydin|Polydin|polydine|Polydine CID_44257084 O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@@H]1OC[C@@H]([C@@H](C1O)O)O O[C@H]CccO[C@@H]6cccccc6)O))O)))))))cccc6O)))O[C@@H]OC[C@@H][C@@H]C6O))O))O InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15-,17-,18?,19+,20-/m0/s1 UQKKDJWFQBNZBJ-IOSWLDEWSA-N C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 C1CCC(C2CCC3CCC(OC4CCCCO4)CC3O2)CC1 c1ccc(C2CCc3ccc(OC4CCCCO4)cc3O2)cc1 CO;cOC;cO;cO[C@@H](C)OC IMPPAT3_PHYID014396 CID_439423 7-Dehydrocholesterol 7-dehydrocholestenol CID_439423 CHEMBL1797131 CHEBI:17759 ZINC000003860325 BK1IU07GKF SCHEMBL3447 MolPort-003-929-774 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 UCTLRSWJYQTBFZ-DDPQNLDTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 CC1=CC=C(C)CC1;CO IMPPAT3_PHYID014397 CID_14312790 Cyclolaudenyl acetate cyclolaudenyl acetate|Cyclolaudenyl acetate CID_14312790 ZINC000255279706 CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C CC=O)O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@H]C=C)C))C))))C))))))C InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25+,26-,27-,28-,30+,31-,32+,33-/m0/s1 XANCISIMFMVUPX-RMWOAMKBSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC(=O)OC;C=C(C)C IMPPAT3_PHYID014398 CHEMSPIDER_4476331 Gamatin Gamatin|gamatin COc1c2c(occ(c2=O)c2ccc3c(c2)OCO3)cc2c1cco2 COcccoccc6=O))cccccc6)OCO5)))))))))))ccc6cco5 InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3 FRVADZRMUKVHBJ-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2CC3CCCC3CC21 OC1C(C2CCC3OCOC3C2)COC2CC3OCCC3CC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc3occc3cc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID014399 CID_12305449 Kanjone kangone|kanjone|Kanjone CID_12305449 SCHEMBL5463385 COc1cc2c(=O)cc(oc2c2c1occ2)c1ccccc1 COcccc=O)ccoc6cc%10occ5)))))))cccccc6 InChI=1S/C18H12O4/c1-20-16-9-13-14(19)10-15(11-5-3-2-4-6-11)22-17(13)12-7-8-21-18(12)16/h2-10H,1H3 OVAZJVLXWGEKHQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 cOC;coc;c=O IMPPAT3_PHYID014400 CID_12305452 Kanugin kanugin CID_12305452 CHEMBL3581067 COc1ccc2c(c1)oc(c(c2=O)OC)c1cc(OC)c2c(c1)OCO2 COcccccc6)occc6=O))OC)))cccOC))ccc6)OCO5 InChI=1S/C19H16O7/c1-21-11-4-5-12-13(8-11)26-17(19(23-3)16(12)20)10-6-14(22-2)18-15(7-10)24-9-25-18/h4-8H,9H2,1-3H3 HZHNYQLMLQAKSH-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID014401 CID_100633 Karanjin karanjin|Karanjin|karanjim CID_100633 CHEMBL208484 CHEBI:166631 ZINC000000039119 WV7IM0I02M SCHEMBL247164 MolPort-004-955-030 COc1c(oc2c(c1=O)ccc1c2cco1)c1ccccc1 COccoccc6=O))cccc6cco5))))))))))cccccc6 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 LKPQNZRGGNOPPU-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 c=O;cOC;coc IMPPAT3_PHYID014402 CID_5320607 Pinnatin pinnatin|Pinnatin CID_5320607 CHEMBL395770 SCHEMBL21828759 COc1c2c(=O)cc(oc2cc2c1cco2)c1ccccc1 COccc=O)ccoc6ccc%10cco5))))))))cccccc6 InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3 QNWOJWLIFBMWKQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3occc3cc12 coc;cOC;c=O IMPPAT3_PHYID014403 CID_14033985 Pongachromene "pongachromene|Pongachromene|pongachromene [3-methoxy-3',4'-methylenedioxy-2"",2""-dimethylchromeno (6"",5"",7,8)flavone" CID_14033985 CHEMBL573848 ZINC000014677152 COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2 COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5 InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-18(23)21(24-3)19(27-20(13)14)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3 SVCOJIPWISPOJZ-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3 cOC;coc;c=O;cC=CC;c1cOCO1 IMPPAT3_PHYID014404 CID_631171 Fisetin tetramethyl ether fisetin tetramethyl ether|tetra-o- methylfisetin|tetra-o-methylfisetin|fisetin tetramethylether|Fisetin,tetra-O-methyl CID_631171 CHEMBL575808 ZINC000014757009 MK6JUA2E4J SCHEMBL7116147 COc1ccc2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC COcccccc6)occc6=O))OC)))cccccc6)OC)))OC InChI=1S/C19H18O6/c1-21-12-6-7-13-15(10-12)25-18(19(24-4)17(13)20)11-5-8-14(22-2)16(9-11)23-3/h5-10H,1-4H3 NAMFTZBUZYVNST-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O IMPPAT3_PHYID014405 CID_15838767 3'-Methoxypongapin 3-methoxypongapin|3'-methoxypongapin CID_15838767 ZINC000014677199 COc1cc(cc2c1OCO2)c1oc2c(c(=O)c1OC)ccc1c2cco1 COcccccc6OCO5))))))coccc=O)c6OC))))cccc6cco5 InChI=1S/C20H14O7/c1-22-14-7-10(8-15-19(14)26-9-25-15)17-20(23-2)16(21)12-3-4-13-11(5-6-24-13)18(12)27-17/h3-8H,9H2,1-2H3 VKSKFMRCZHZMHZ-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 cOC;c1cOCO1;coc;c=O IMPPAT3_PHYID014406 CID_15719487 Glabrachromene I galbrachromene|glabrachromene|Glabrachromene CID_15719487 ZINC000034727272 SCHEMBL16244791 COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccc2c(c1)OCO2)O COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6)OCO5))))))))))))O InChI=1S/C22H20O6/c1-22(2)9-8-14-17(28-22)11-19(25-3)20(21(14)24)15(23)6-4-13-5-7-16-18(10-13)27-12-26-16/h4-11,24H,12H2,1-3H3/b6-4+ RJYLDTKZVYKSBL-GQCTYLIASA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 cOC;cC=CC;c/C=C/C(c)=O;c1cOCO1;cO IMPPAT3_PHYID014407 CID_6442711 Glabrachromene II glabrachromene ii|Glabrachrome-II CID_6442711 CHEMBL3581071 ZINC000005762062 O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccc2c(c1)OCO2 O=Ccccccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6)OCO5 InChI=1S/C21H18O5/c1-21(2)10-9-15-17(26-21)8-5-14(20(15)23)16(22)6-3-13-4-7-18-19(11-13)25-12-24-18/h3-11,23H,12H2,1-2H3/b6-3+ WKEIAFLNVZWDKU-ZZXKWVIFSA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 c/C=C/C(c)=O;cO;cC=CC;cOC;c1cOCO1 IMPPAT3_PHYID014408 CID_10958572 Isopongaflavone isoponga flavone|isopongaflavone|Isopongaflavone CID_10958572 CHEMBL454843 ZINC000013108265 MolPort-001-741-497 COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)c1ccccc1 COcccOCC)C)C=Cc6cc%10c=O)cco6)cccccc6 InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 DPAGRPSAFDXQDN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cOC;cC=CC;c=O;coc IMPPAT3_PHYID014409 CID_6283743 Lonchocarpin lonchocarpin|Lonchocarpin CID_6283743 CHEMBL457644 ZINC000005734356 MolPort-005-945-420 O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 O=Ccccccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6 InChI=1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+ UEXPKLJRGIWQBF-CSKARUKUSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 c/C=C/C(c)=O;cO;cC=CC;cOC IMPPAT3_PHYID014410 CID_11056805 Pongachalcone I pongachalcone i|pongachalkone i|Pongachalcone I|pongachalcone 1 CID_11056805 CHEMBL3401055 ZINC000014615956 COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6))))))))))O InChI=1S/C21H20O4/c1-21(2)12-11-15-17(25-21)13-18(24-3)19(20(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+ VLSXHSGQICXETC-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;cC=CC;c/C=C/C(c)=O;cO IMPPAT3_PHYID014411 CID_10712965 Pongachalcone II pongachalkone ii|pongachalcone il CID_10712965 CHEMBL463206 ZINC000014557873 COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O COccc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6O InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+ WNUBZQVPFKTBOZ-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;c/C=C/C(c)=O;cO;cC=CC IMPPAT3_PHYID014412 CID_10957726 Pongaglabrone pongaglabrone|Pongaglabrone CID_10957726 CHEMBL583961 ZINC000014677168 O=c1cc(oc2c1ccc1c2cco1)c1ccc2c(c1)OCO2 O=cccocc6cccc6cco5))))))))))cccccc6)OCO5 InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 OLRNTGNFKYRPHW-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 c=O;coc;c1cOCO1 IMPPAT3_PHYID014413 CID_42607548 Glabrachalcone glabrachalcone|Glabrachalcone CID_42607548 CHEMBL2043073 ZINC000015257264 SCHEMBL16694586 COc1cc(OC)c(cc1/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C)OC COcccOC))ccc6/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))))OC InChI=1S/C23H24O6/c1-23(2)11-10-16-18(29-23)9-7-15(22(16)25)17(24)8-6-14-12-20(27-4)21(28-5)13-19(14)26-3/h6-13,25H,1-5H3/b8-6+ JNBKPNKHWDVXRA-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;c/C=C/C(c)=O;cO;cC=CC IMPPAT3_PHYID014414 CID_44257584 Isopongachromene isopongachromene|Isopongachromene CID_44257584 ZINC000059729768 COc1cc2c(=O)cc(oc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2 COcccc=O)ccoc6cc%10OCC)C)C=C6))))))))cccccc6)OCO5 InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-19(24-3)21(13)28-22)15(23)10-17(27-20)12-4-5-16-18(8-12)26-11-25-16/h4-10H,11H2,1-3H3 CKTFYXPCWPPHAT-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c3c(ccc12)OCC=C3 cOC;c=O;coc;cC=CC;c1cOCO1 IMPPAT3_PHYID014415 CAS_70894-15-4 Isopongaglabol isopongaglabol COc1ccc(cc1)c1cc(=O)c2c(o1)c1ccoc1cc2 COcccccc6))ccc=O)cco6)cccoc5cc9 InChI=1S/C18H12O4/c1-20-12-4-2-11(3-5-12)17-10-15(19)13-6-7-16-14(8-9-21-16)18(13)22-17/h2-10H,1H3 TVQDAUGFXODUEY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 cOC;coc;c=O IMPPAT3_PHYID014416 CID_12778491 Pongaglabol "pongaglabol|Pongaglabol|pongaglabol [5-hydroxyfurano(8,7-4"",5"")flavone]" CID_12778491 O=c1cc(oc2c1c(O)cc1c2cco1)c1ccccc1 O=cccocc6cO)ccc6cco5))))))))))cccccc6 InChI=1S/C17H10O4/c18-12-8-14(10-4-2-1-3-5-10)21-17-11-6-7-20-15(11)9-13(19)16(12)17/h1-9,19H USQMGTCZKGEZKA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCC12 O=c1cc(-c2ccccc2)oc2c1ccc1occc12 c=O;cO;coc IMPPAT3_PHYID014417 CID_14483495 Pongagallone A pongagallone a|Pongagallone A CID_14483495 ZINC000014677160 COc1cc(OC)c(cc1C(=O)/C=C(/c1ccccc1)\O)CC=C(C)C COcccOC))ccc6C=O)/C=C/cccccc6))))))\O))))))CC=CC)C InChI=1S/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13- HYEHSSXMOHMVLQ-UYRXBGFRSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cC(=O)/C=C(/c)O;CC=C(C)C IMPPAT3_PHYID014418 CID_14483496 Pongagallone B pongagallone b|Pongagallone B CID_14483496 ZINC000014677162 COc1cc(OC)c(cc1C(=O)/C=C(/c1ccc2c(c1)OCO2)\O)CC=C(C)C COcccOC))ccc6C=O)/C=C/cccccc6)OCO5))))))))\O))))))CC=CC)C InChI=1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11- SLBZGVSJTQHLIP-WQRHYEAKSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(=O)/C=C(/c)O;c1cOCO1;CC=C(C)C IMPPAT3_PHYID014419 CID_5373259 2'-Hydroxy-3,4,4',6'-tetramethoxychalcone 2'-hydroxy-3,4,4',6'-tetramethoxychalcone CID_5373259 CHEMBL243830 ZINC000004100776 SCHEMBL5432732 MolPort-001-742-660 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)OC COcccO)ccc6)OC)))C=O)/C=C/cccccc6)OC)))OC InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+ CEBBHGDAHZDJTP-FNORWQNLSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID014420 CID_15160712 Dihydromilletenone methyl ether dihydromilletenone methyl ether CID_15160712 COc1ccc(c(c1)OC)C(=O)CC(c1ccc2c(c1)OCO2)OC COcccccc6)OC)))C=O)CCcccccc6)OCO5))))))))OC InChI=1S/C19H20O6/c1-21-13-5-6-14(18(9-13)23-3)15(20)10-17(22-2)12-4-7-16-19(8-12)25-11-24-16/h4-9,17H,10-11H2,1-3H3 DTXKPYYJPVZPRP-UHFFFAOYSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(CCc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(C)=O;c1cOCO1;COC IMPPAT3_PHYID014421 CID_15719485 3,4-Dihydroxy-trans-cinnamic acid hexacosyl ester hexacosanyl caffeate CID_15719485 ZINC000085613205 CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O InChI=1S/C35H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(38)29-27-32-26-28-33(36)34(37)31-32/h26-29,31,36-37H,2-25,30H2,1H3/b29-27+ VJDKLMJTJDOWEK-ORIPQNMZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c/C=C/C(=O)OC IMPPAT3_PHYID014422 CID_15160711 Ovalitenin B ovalitenin b|ovalitnin b|Ovalitenin B|Ovalitnin B CID_15160711 MolPort-006-668-658 COC(c1ccccc1)CC(=O)c1ccc2c(c1OC)cco2 COCcccccc6))))))CC=O)cccccc6OC)))cco5 InChI=1S/C19H18O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-11,18H,12H2,1-2H3 AADNEQWIZKTMBL-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(CCc1ccccc1)c1ccc2occc2c1 COC;cC(C)=O;cOC;coc IMPPAT3_PHYID014423 CID_10319368 Ponganone II ponganone ii|Ponganone II CID_10319368 ZINC000137055721 COc1c(cc(c2c1C=CC(O2)(C)C)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O COcccccc6C=CCO6)C)C))))))OC))))C=O)/C=C/cccccc6)OCO5))))))))\O InChI=1S/C23H22O7/c1-23(2)8-7-14-21(27-4)15(10-20(26-3)22(14)30-23)17(25)11-16(24)13-5-6-18-19(9-13)29-12-28-18/h5-11,24H,12H2,1-4H3/b16-11- BHXMKOWAHQATKJ-WJDWOHSUSA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 cOC;cC=CC;cC(=O)/C=C(/c)O;c1cOCO1 IMPPAT3_PHYID014424 CID_15160702 Ponganone III ponganone iii|Ponganone III|ponganone 3 CID_15160702 ZINC000059060274 COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C COcccccc6OC)))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10))))C)C InChI=1S/C22H22O5/c1-22(2)10-9-15-17(27-22)8-6-14-16(23)12-19(26-21(14)15)13-5-7-18(24-3)20(11-13)25-4/h5-11,19H,12H2,1-4H3/t19-/m0/s1 WBKMMUGBIOVPMR-IBGZPJMESA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cOC;cC(=O)C;cC=CC IMPPAT3_PHYID014425 CID_15160703 Ponganone IV ponganone iv|Ponganone IV|ponganone 4 CID_15160703 ZINC000059060275 COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2)OC)(C)C COcccccc6OC))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10)OC)))))C)C InChI=1S/C23H24O6/c1-23(2)9-8-14-21-15(11-20(27-5)22(14)29-23)16(24)12-18(28-21)13-6-7-17(25-3)19(10-13)26-4/h6-11,18H,12H2,1-5H3/t18-/m0/s1 GEIXOHJDUNAJMC-SFHVURJKSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cOC;cC(=O)C;cC=CC IMPPAT3_PHYID014426 CID_15160710 Ponganone IX ponganone ix|Ponganone IX|ponganone 9 CID_15160710 COC(c1ccc2c(c1)OCO2)CC(=O)c1ccc2c(c1OC)cco2 COCcccccc6)OCO5))))))))CC=O)cccccc6OC)))cco5 InChI=1S/C20H18O6/c1-22-18(12-3-5-17-19(9-12)26-11-25-17)10-15(21)13-4-6-16-14(7-8-24-16)20(13)23-2/h3-9,18H,10-11H2,1-2H3 RANWLOKZQCJYQF-UHFFFAOYSA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCC2C1 O=C(CCc1ccc2c(c1)OCO2)c1ccc2occc2c1 COC;c1cOCO1;cC(C)=O;cOC;coc IMPPAT3_PHYID014427 CID_42607830 Ponganone V ponganone v|Ponganone V|ponganone 5 CID_42607830 ZINC000014728368 COc1cc2O[C@@H](CC(=O)c2cc1OCC=C(C)C)c1ccc2c(c1)OCO2 COcccO[C@@H]CC=O)c6cc%10OCC=CC)C))))))))))cccccc6)OCO5 InChI=1S/C22H22O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-9,11,18H,7,10,12H2,1-3H3/t18-/m0/s1 XNGHNFHZIWCLLJ-SFHVURJKSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 cOC;cC(=O)C;CC=C(C)C;c1cOCO1 IMPPAT3_PHYID014428 CID_15160707 Ponganone VI ponganone vi|Ponganone VI|ponganone 6 CID_15160707 ZINC000059060276 COc1cc(C(=O)/C=C/c2ccc(c(c2)OC)OC)c(c2c1OC(C)(C)C=C2)O COcccC=O)/C=C/cccccc6)OC)))OC)))))))))ccc6OCC)C)C=C6))))))O InChI=1S/C23H24O6/c1-23(2)11-10-15-21(25)16(13-20(28-5)22(15)29-23)17(24)8-6-14-7-9-18(26-3)19(12-14)27-4/h6-13,25H,1-5H3/b8-6+ SPRVETRFINSEAB-SOFGYWHQSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;c/C=C/C(c)=O;cC=CC;cO IMPPAT3_PHYID014429 CID_14542455 Ponganone VII ponganone vii|Ponganone VII|ponganone 7 CID_14542455 CHEMBL4086867 ZINC000013340344 COc1ccc(c(c1)OC)C(=O)CCc1ccc2c(c1)OCO2 COcccccc6)OC)))C=O)CCcccccc6)OCO5 InChI=1S/C18H18O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h4-6,8-10H,3,7,11H2,1-2H3 YPJDWRMBYIHNFK-UHFFFAOYSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(CCc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(C)=O;c1cOCO1 IMPPAT3_PHYID014430 CID_15160709 Ponganone VIII ponganone viii|Ponganone VIII|ponganone 8 CID_15160709 COC(c1ccc2c(c1)OCO2)CC(=O)c1cc(OC)c2c(c1OC)C=CC(O2)(C)C COCcccccc6)OCO5))))))))CC=O)cccOC))ccc6OC)))C=CCO6)C)C InChI=1S/C24H26O7/c1-24(2)9-8-15-22(28-5)16(11-21(27-4)23(15)31-24)17(25)12-19(26-3)14-6-7-18-20(10-14)30-13-29-18/h6-11,19H,12-13H2,1-5H3 UETHJWQOQPORJI-UHFFFAOYSA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 O=C(CCc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 COC;c1cOCO1;cC(C)=O;cOC;cC=CC IMPPAT3_PHYID014431 CID_15160713 Ponganone X ponganone x|Ponganone X|ponganone 10 CID_15160713 ZINC000102943593 COc1cc(OC)c(c(c1)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O COcccOC))ccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))\O InChI=1S/C19H18O7/c1-22-12-7-17(23-2)19(18(8-12)24-3)14(21)9-13(20)11-4-5-15-16(6-11)26-10-25-15/h4-9,20H,10H2,1-3H3/b13-9- WGOHQWRDEQYATJ-LCYFTJDESA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(=O)/C=C(/c)O;c1cOCO1 IMPPAT3_PHYID014432 CID_15160714 Ponganone XI "ponganone xi|Ponganone XI|ponganone 11(3-methoxy-furano-(2"",3,7"",6)-flavone)" CID_15160714 ZINC000014503998 COc1c(oc2c(c1=O)cc1c(c2)occ1)c1ccccc1 COccoccc6=O))cccc6)occ5)))))))))cccccc6 InChI=1S/C18H12O4/c1-20-18-16(19)13-9-12-7-8-21-14(12)10-15(13)22-17(18)11-5-3-2-4-6-11/h2-10H,1H3 NEPXOYCAYKISIF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3occc3cc12 c=O;cOC;coc IMPPAT3_PHYID014433 CID_6438794 Pongapinone A pongapinone a|Pongapinone A CID_6438794 COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C(/c1ccc2c(c1)OCO2)\O)OC COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6)OCO5))))))))\O)))))OC InChI=1S/C23H22O7/c1-23(2)8-7-14-18(30-23)11-20(26-3)21(22(14)27-4)16(25)10-15(24)13-5-6-17-19(9-13)29-12-28-17/h5-11,24H,12H2,1-4H3/b15-10- CHMQLCYFVBURMW-GDNBJRDFSA-N CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 cOC;cC=CC;cC(=O)/C=C(/c)O;c1cOCO1 IMPPAT3_PHYID014434 CID_127022 Pongapinone B pongapinone b|Pongapinone B CID_127022 CHEMBL455366 COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc2c(c1)OCO2 COcccOC))ccc6CC=CC)C)))))O[C@@H]CC6=O)))cccccc6)OCO5 InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1 QNKSZZRDFRCBNL-SFHVURJKSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21 cOC;CC=C(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID014435 CID_15719486 3-(3,4-Dihydroxyphenyl)propenoic acid triacontyl ester triacontanyl caffeate|Triacontanyl caffeate CID_15719486 SCHEMBL1427294 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O InChI=1S/C39H68O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-43-39(42)33-31-36-30-32-37(40)38(41)35-36/h30-33,35,40-41H,2-29,34H2,1H3/b33-31+ QTBGQPUZOKCZJO-QOSDPKFLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC;cO IMPPAT3_PHYID014436 CID_11346860 Glabone glabone CID_11346860 CHEMBL223067 COc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2)cco1 COcccccc6))ccc=O)cco6)cccc6)cco5 InChI=1S/C18H12O4/c1-20-13-4-2-11(3-5-13)17-9-15(19)14-8-12-6-7-21-16(12)10-18(14)22-17/h2-10H,1H3 WXBAKLJXQYICHT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3occc3cc12 cOC;c=O;coc IMPPAT3_PHYID014437 CID_161850 4,5-Dihydroxy-1-methylpiperidine-2-carboxylic acid galbrin|glabrin CID_161850 SCHEMBL4958739 CN1CC(O)C(CC1C(=O)O)O CNCCO)CCC6C=O)O))))O InChI=1S/C7H13NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h4-6,9-10H,2-3H2,1H3,(H,11,12) VORPREYJNTUAGI-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C)C;CO;CC(=O)O IMPPAT3_PHYID014438 CID_44257567 Pongone "pongone|pongone [3""-methoxyfurano {4'',5""-6,7 }flavone]" CID_44257567 CHEMBL224607 COc1cccc(c1)c1cc(=O)c2c(o1)cc1c(c2)cco1 COcccccc6)ccc=O)cco6)cccc6)cco5 InChI=1S/C18H12O4/c1-20-13-4-2-3-11(7-13)17-9-15(19)14-8-12-5-6-21-16(12)10-18(14)22-17/h2-10H,1H3 URNICEODGHJCAQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=c1cc(-c2ccccc2)oc2cc3occc3cc12 cOC;c=O;coc IMPPAT3_PHYID014439 CID_15719488 Glabra II galbra ii|glabra ii CID_15719488 ZINC000014677169 COc1cc(cc2c1OCO2)c1cc(=O)c2c(o1)c1ccoc1cc2 COcccccc6OCO5))))))ccc=O)cco6)cccoc5cc9 InChI=1S/C19H12O6/c1-21-16-6-10(7-17-19(16)24-9-23-17)15-8-13(20)11-2-3-14-12(4-5-22-14)18(11)25-15/h2-8H,9H2,1H3 OYCTVEVNYAUZKM-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12 cOC;c1cOCO1;c=O;coc IMPPAT3_PHYID014440 CID_10981007 Ovalichromene B ovalichromene b|Ovalichromene B CID_10981007 O=C1CC(Oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2 O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6)OCO5 InChI=1S/C21H18O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-9,18H,10-11H2,1-2H3 JRTNAZKQGYGUQE-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCCC12 O=C1CC(c2ccc3c(c2)OCO3)Oc2c1ccc1c2C=CCO1 cC(=O)C;cOC;cC=CC;c1cOCO1 IMPPAT3_PHYID014441 CID_92735 Populin populin|populin (salicin benzoate) CID_92735 CHEBI:8333 ZINC000004098879 XC8BY5AX02 SCHEMBL2534979 MolPort-006-110-516 OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O OCcccccc6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 HHSKNLJWHGXWPK-BFMVXSJESA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 CO;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID014442 CID_439503 Salicin salicin|Salicin|salicine CID_439503 CHEMBL462997 CHEBI:17814 ZINC000003847505 4649620TBZ SCHEMBL24936 MolPort-000-701-569 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC IMPPAT3_PHYID014443 CID_148556 3-O-Acetylpinobanksin pinobanksin-3-acetate CID_148556 CHEMBL1094265 CHEBI:80490 ZINC000005166457 SCHEMBL2438615 MolPort-035-705-960 CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 CC=O)O[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6 InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1 BJYHZSNSMVEQEH-SJORKVTESA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC(=O)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID014444 CID_6474295 Pinocembrin chalcone pinocembrin chalcone CID_6474295 CHEMBL129371 CHEBI:80484 ZINC000004175443 SCHEMBL675431 MolPort-020-172-688 Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1 OcccO)ccc6)O))C=O)/C=C/cccccc6 InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+ LOYXTWZXLWHMBX-VOTSOKGWSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID014445 CID_46883390 (2R,3R)-alpinone alpinone CID_46883390 CHEMBL1081328 COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O COcccO[C@H]cccccc6))))))[C@H]C=O)c6cc%10)O))))O InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1 QPOCKDYYXFOBCM-JKSUJKDBSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO;CO IMPPAT3_PHYID014446 CID_115158 Salicortin salicortin|Salicortin CID_115158 YI29948E0Q SCHEMBL6888986 MolPort-001-740-840 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)CO)C=CCCC6=O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1 CZDNLUMNELLDDD-QZFWYPLZSA-N CC1CCCCC1C(C)CCC1CCCCC1CC1CCCCC1 OC1CCCCC1C(O)OCC1CCCCC1OC1CCCCO1 O=C1CCC=CC1C(=O)OCc1ccccc1OC1CCCCO1 CO;cO[C@@H](C)OC;COC(C)=O;CC=CC;CC(=O)C IMPPAT3_PHYID014447 CID_3084295 Nigracin nigracin|poliothrysoside|Nigracin|Poliothrysoside CID_3084295 CHEMBL512419 ZINC000040879757 MolPort-019-937-503 OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O OCcccO)ccc6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 FLROYCKIIJCTDY-BFMVXSJESA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 CO;cO;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID014448 CID_13006 1,2-Cyclohexanedione Cyclohexanedione,1,2-|1,2-cyclohexanedione CID_13006 CHEMBL189727 CHEBI:41674 ZINC000100003928 75C1OVW0FJ SCHEMBL33935 MolPort-000-880-854 O=C1CCCCC1=O O=CCCCCC6=O InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 OILAIQUEIWYQPH-UHFFFAOYSA-N CC1CCCCC1C OC1CCCCC1O O=C1CCCCC1=O CC(=O)C(=O)C IMPPAT3_PHYID014449 CID_92015261 2-Methyl-2-butenyl caffeate 2-methyl-2-butenyl caffeate CID_92015261 CC=C(COC(=O)/C=C/c1ccc(c(c1)O)O)C CC=CCOC=O)/C=C/cccccc6)O))O))))))))))C InChI=1S/C14H16O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h3-8,15-16H,9H2,1-2H3/b7-5+,10-3? JQOPZEVLBYDIEB-HTQCCNPISA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;c/C=C/C(=O)OC;cO IMPPAT3_PHYID014450 CID_182239 2,5-Dihydroxy-7-methoxyflavanone 2,5,-dihydroxy-7-methoxyflavanone CID_182239 SCHEMBL6565166 COc1cc2OC(O)(CC(=O)c2c(c1)O)c1ccccc1 COcccOCO)CC=O)c6cc%10)O)))))cccccc6 InChI=1S/C16H14O5/c1-20-11-7-12(17)15-13(18)9-16(19,21-14(15)8-11)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3 RBTSKEDOUJLPHO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cOC(c)(O)C;cC(=O)C;cO IMPPAT3_PHYID014451 CID_10470863 Kaempferol 3,5-dimethyl ether kaempferol-dimethylether CID_10470863 ZINC000013484811 SCHEMBL15635428 COc1c(oc2c(c1=O)c(OC)cc(c2)O)c1ccc(cc1)O COccoccc6=O))cOC))ccc6)O)))))))cccccc6))O InChI=1S/C17H14O6/c1-21-12-7-11(19)8-13-14(12)15(20)17(22-2)16(23-13)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 XMCNEMKKAQGVGK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID014452 CID_180275 (+)-Isolariciresinol monoglucoside d-isolariciresinol-mono-beta-d-glucopyranoside CID_180275 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H](C1C1(OC)O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O OC[C@@H]CcccOC))ccc6[C@@H]C%10COC))O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))cccccc6)OC)))O))))))))O InChI=1S/C26H34O11/c1-34-18-7-12(4-5-16(18)29)21-15-9-17(30)19(35-2)8-13(15)6-14(10-27)22(21)26(36-3)25(33)24(32)23(31)20(11-28)37-26/h4-5,7-9,14,20-25,27-33H,6,10-11H2,1-3H3/t14-,20+,21-,22?,23+,24-,25+,26?/m0/s1 VRDFUQQTQIRXIH-WTCHXSQLSA-N C1CCC(C2CCC3CCCCC3C2C2CCCCC2)CC1 C1CCC(C2C3CCCCC3CCC2C2CCCCO2)CC1 c1ccc(C2c3ccccc3CCC2C2CCCCO2)cc1 CO;cOC;cO;COC(C)(C)OC IMPPAT3_PHYID014453 CID_5281759 Caffeic acid 3-glucoside caffeic-acid-3-beta-g-glucopyranoside CID_5281759 CHEBI:3293 ZINC000004098722 OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/C=O)O))))ccc6O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 QOPSZFXPZWQLOG-VHCZEJTMSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c/C=C/C(=O)O;cO IMPPAT3_PHYID014454 CID_196290 21-Acetoxyfriedelan-3-one 21alpha-acetoxyfriedelan-3-one CID_196290 CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3([C@@]([C@@H]2CC1(C)C)(C)CC[C@@]1([C@@H]3CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C CC=O)O[C@@H]C[C@]C)CC[C@][C@@][C@@H]6CC%10C)C))))C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C InChI=1S/C32H52O3/c1-20-22(34)10-11-23-29(20,6)13-12-24-30(23,7)15-17-32(9)25-18-27(3,4)26(35-21(2)33)19-28(25,5)14-16-31(24,32)8/h20,23-26H,10-19H2,1-9H3/t20-,23+,24-,25+,26+,28-,29+,30-,31+,32-/m0/s1 UTOJOQUKXYZEDT-QDNMNTGMSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)OC;CC(=O)C IMPPAT3_PHYID014455 CID_135438597 Tyrosine-betaxanthin tyrosine-betaxanthin|portulacaxanthin 2 CID_135438597 Oc1ccc(cc1)C[C@@H](C(=O)O)/N=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O Occcccc6))C[C@@H]C=O)O))/N=C/C=C\C[C@H]NC=C\6)C=O)O))))C=O)O InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+/t13-,15-/m0/s1 MBFJCQLVRQZZOV-BXGCPZJMSA-N C1CCC(CCCCCC2CCCCC2)CC1 C1CCC(CCNCCC2CCNCC2)CC1 C1=CC(=CC=NCCc2ccccc2)CCN1 cO;CC(=O)O;C/N=C/C=C1/C=C(C(=O)O)NCC1 IMPPAT3_PHYID014456 CID_135809744 (2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid portulacaxanthin 3 CID_135809744 OC(=O)C/N=C/C=C\1/C[C@H](NC(=C1)C(=O)O)C(=O)O OC=O)C/N=C/C=C/C[C@H]NC=C/6)C=O)O))))C=O)O InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1+,12-2+/t8-/m0/s1 ZZZQMKRQWYRKFG-DVOTVRLESA-N CC1CCCCC1 CC1CCNCC1 C=C1C=CNCC1 CC(=O)O;C/N=C/C=C1\C=C(C(=O)O)NCC1 IMPPAT3_PHYID014457 CID_4277 1,3-Dicyclohexylurea nn-dicyclohexylurea CID_4277 CHEMBL1458 CHEBI:93429 ZINC000000157375 ZV7823VVIM SCHEMBL2755 MolPort-001-018-066 O=C(NC1CCCCC1)NC1CCCCC1 O=CNCCCCCC6)))))))NCCCCCC6 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) ADFXKUOMJKEIND-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCCCC1 OC(NC1CCCCC1)NC1CCCCC1 O=C(NC1CCCCC1)NC1CCCCC1 CNC(=O)NC IMPPAT3_PHYID014458 CID_46902093 Portulene portulene|Portulene CID_46902093 OC/C=C(/CC[C@@]12CO[C@]3([C@@H]2CCC=C(C3)C)[C@H](C[C@H]1C)O)\CO OC/C=C/CC[C@]CO[C@][C@@H]5CCC=CC7)C))))))[C@H]C[C@H]7C)))O))))))))\CO InChI=1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3/b16-7-/t15-,17-,18+,19-,20-/m1/s1 JRXVBCYCCXXJHE-IXHPFPMNSA-N C1CCC2C3CCCC2(CC1)CC3 C1CCC2C3CCCC2(CC1)OC3 C1=CCC23CCCC(CO2)C3CC1 CO;C/C=C(/C)C;COC;CC=C(C)C IMPPAT3_PHYID014459 CID_44143718 (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one pilosanone a CID_44143718 CHEMBL1897212 OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)C)\CO OC/C=C/CC[C@@]C)[C@H]C)CC=O)[C@@H][C@@H]6CCC=CC7)C)))))))))))))\CO InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17+,18+,20+/m1/s1 SQKQROXBIUWNIQ-UVJHWCRFSA-N CC1CCCC2CCCCCC12 OC1CCCC2CCCCCC12 O=C1CCCC2CCC=CCC12 CO;C/C=C(/C)C;CC(=O)C;CC=C(C)C IMPPAT3_PHYID014460 CID_24978614 Pilosanone B pilosanone b CID_24978614 CHEMBL1713764 OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)CO)\CO OC/C=C/CC[C@@]C)[C@H]C)CC=O)[C@@H][C@@H]6CCC=CC7)CO))))))))))))))\CO InChI=1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-/t14-,17+,18+,20+/m1/s1 LDOZOWGJNHIECR-LLBXSCRASA-N CC1CCCC2CCCCCC12 OC1CCCC2CCCCCC12 O=C1CCCC2CCC=CCC12 CO;C/C=C(/C)C;CC(=O)C;CC=C(C)C IMPPAT3_PHYID014461 CID_5281393 Portulal portulal|Portulal CID_5281393 CHEBI:8343 OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)C=O)\CO OC/C=C/CC[C@@]CO))[C@H]C)C[C@][C@@H]5CCC=CC7)C))))))C=O))))))))\CO InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 XNVGNPVDYXWYIA-OHWVBOLFSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CO;C/C=C(/C)C;CC=C(C)C;CC=O IMPPAT3_PHYID014462 CID_21633001 Portulic lactone portulic lactone|Portulic lactone CID_21633001 ZINC000146259609 OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@@]23[C@@H]1CCC[C@@](C2)(OC3=O)C)\CO OC/C=C/CC[C@@]CO))[C@H]C)C[C@@][C@@H]5CCC[C@@]C7)OC8=O)))C))))))))))))\CO InChI=1S/C20H32O5/c1-14-10-20-12-18(2,25-17(20)24)7-3-4-16(20)19(14,13-23)8-5-15(11-22)6-9-21/h6,14,16,21-23H,3-5,7-13H2,1-2H3/b15-6-/t14-,16-,18+,19-,20+/m1/s1 UWTGBDCCWCEIBB-MMDFDTFJSA-N CC1CC2CCCC3CCCC13C2 OC1OC2CCCC3CCCC31C2 O=C1OC2CCCC3CCCC13C2 CO;C/C=C(/C)C;COC(=O)C IMPPAT3_PHYID014463 CID_24978616 Portulide portulide|Portulide CID_24978616 CHEMBL1719856 OC/C=C(/CC[C@@]1(C)[C@H](CO)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2)\CO OC/C=C/CC[C@@]C)[C@H]CO))CC[C@][C@@H]6CCC=C6C=O)OC9)))))))))))))))\CO InChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1 URVFXLGNJAMGFU-HSTHLEMDSA-N CC1CCC23CCCCC2CCCC13 OC1OCC23CCCCC2CCCC13 O=C1OCC23CCCCC2CCC=C13 CO;C/C=C(/C)C;CC=C1CCOC1=O IMPPAT3_PHYID014464 CID_102239975 (Z)-2-[2-[(1R,2R,3aS,8aS)-1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol portulol CID_102239975 ZINC000095914510 OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)CO)\CO OC/C=C/CC[C@@]CO))[C@H]C)C[C@][C@@H]5CCC=CC7)C))))))CO))))))))\CO InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 FCKGLSONUYBLLE-OHWVBOLFSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=CCC2CCCC2CC1 CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID014465 CID_5315734 Potentillin potentillin|Potentillin CID_5315734 ZINC000195795823 O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41-/m1/s1 SWRFKGRMQVLMKA-MCUYVTBYSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCCC1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCCC1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1ccccc1 cC(=O)O[C@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID014466 CID_5497 Nikethamide coramine CID_5497 CHEMBL2104607 CHEBI:134814 ZINC000000001814 368IVD6M32 SCHEMBL246456 MolPort-001-783-581 CCN(C(=O)c1cccnc1)CC CCNC=O)ccccnc6)))))))CC InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 NCYVXEGFNDZQCU-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cnc;cC(=O)N(C)C IMPPAT3_PHYID014467 CID_8616 Peucedanin peucedanin|Peucedanin CID_8616 CHEMBL1410943 CHEBI:8034 ZINC000000001912 N021633LOB SCHEMBL2249089 MolPort-000-882-022 COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C COccocc5ccccc=O)oc6c%10)))))))))))CC)C InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3 YQBNJPACAUPNLV-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 cOC;coc;c=O IMPPAT3_PHYID014468 CID_177596 Prangosine prangosine|Prangosine CID_177596 O=c1ccc2c(o1)cc1c(c2)cc(o1)C(N)(C)C O=ccccco6)cccc6)cco5)CN)C)C InChI=1S/C14H13NO3/c1-14(2,15)12-6-9-5-8-3-4-13(16)18-10(8)7-11(9)17-12/h3-7H,15H2,1-2H3 IFPBIHSHJPJPCA-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;CN IMPPAT3_PHYID014469 CID_3009225 Pabulenol pabulenol|Pabulenol CID_3009225 ZINC000003594418 1P9F66D29E O=c1ccc2c(o1)cc1c(c2OC[C@H](C(=C)C)O)cco1 O=ccccco6)cccc6OC[C@H]C=C)C))O)))))cco5 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 BVMOMQJYQYBMKL-GFCCVEGCSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;C=C(C)C;CO IMPPAT3_PHYID014470 CHEMSPIDER_9400692 Aphelandrine aphelandrine|aphelandrine Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=O)NCCC1 Occcccc6))[C@H]Occ[C@@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17 InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m0/s1 ASCIWXOCZAWSON-MSLLRLGPSA-N CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 cO;CNC(=O)C;cOC;CN(C)C(=O)C;CNC IMPPAT3_PHYID014471 CID_101317819 Premnenol premnenol|Premnenol CID_101317819 ZINC000238750783 O[C@H]1CO[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C O[C@H]CO[C@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C20H32O2/c1-18(2)9-5-10-19(3)14-8-11-20(4)16(21)12-22-17(20)13(14)6-7-15(18)19/h6,14-17,21H,5,7-12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m0/s1 GONONOLUAHKEEZ-FKAIMOKRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2CCOC21 C1=C2C(CCC3CCOC23)C2CCCCC2C1 CO;CC=C(C)C;COC IMPPAT3_PHYID014472 CID_194464 Bharangin bharangin|quinonemethide (bharangin) CID_194464 CHEMBL1807756 O=C1CC(C)(C)C2=CC=C3C(=C(O)C(=O)C(=C3)C(C)C)C[C@@]2(O1)C O=CCCC)C)C=CC=CC=CO)C=O)C=C6)CC)C)))))C[C@@]7O%11)C InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-16(21)24-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m0/s1 HMJSIJZITOCLAD-FQEVSTJZSA-N CC1CCC2CCC3CCC(C)CC3CC2C1 OC1CCC2CCC3CCC(O)OC3CC2C1 O=C1C=CC2=CC=C3CCC(=O)OC3CC2=C1 CC(=O)OC;CC1=CC=C2C=C(C)C(=O)C(O)=C2CC1 IMPPAT3_PHYID014473 CID_56659753 Isobharangin isobharangin CID_56659753 CHEMBL1807755 ZINC000013480768 O=C1C[C@]2(C)C3=C(O)C(=O)C(=CC3=CC=C2C([C@H]1O)(C)C)C(C)C O=CC[C@]C)C=CO)C=O)C=CC6=CC=C%10C[C@H]%14O))C)C)))))))CC)C InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1 SJWCDFURBYTOML-ICSRJNTNSA-N CC1CCC2CCC3CCC(C)CC3C2C1 OC1CCC2CCC3CCC(O)CC3C2C1 O=C1C=CC2=CC=C3CCC(=O)CC3C2=C1 CC(=O)C;CC1=CC=C2C=C(C)C(=O)C(O)=C2C1;CO IMPPAT3_PHYID014474 CID_365926 Pygmaeocin A pygmaeocin a CID_365926 O=C1Oc2c(O)c(cc3c2[C@](C1)(C)C1[C@H](C3=O)OC(=O)C1(C)C)C(C)C O=COccO)cccc6[C@]C%10)C)C[C@H]C6=O))OC=O)C5C)C))))))))))CC)C InChI=1S/C20H22O6/c1-8(2)9-6-10-12-15(13(9)22)25-11(21)7-20(12,5)17-16(14(10)23)26-18(24)19(17,3)4/h6,8,16-17,22H,7H2,1-5H3/t16-,17?,20+/m0/s1 BRVFBXOJAHGUQS-YKBQRGLWSA-N CC1CC2C(C)C3CCCC4CC(C)CC(C2C1)C43 OC1CC2C3CC(O)OC3C(O)C3CCCC(O1)C32 O=C1CC2c3c(cccc3C(=O)C3OC(=O)CC32)O1 cOC(=O)C;cO;cC(=O)C;CC(=O)OC IMPPAT3_PHYID014475 CID_14565522 Pygmaeocin B pygmaeocin b|Pygmaeocin B CID_14565522 ZINC000085813810 O=C1C=C2C3=C(C=C[C@@]2(C(C1)(C)C)C)C=C(C(=O)C3=O)C(C)C O=CC=CC=CC=C[C@@]6CC%10)C)C))C))))C=CC=O)C6=O)))CC)C InChI=1S/C20H22O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h6-9,11H,10H2,1-5H3/t20-/m0/s1 FDOUCWQEJJYQMH-FQEVSTJZSA-N CC1CCC2CCC3CCC(C)C(C)C3C2C1 OC1CCC2CCC3CCC(O)C(O)C3C2C1 O=C1C=C2C3=C(C=CC(=O)C3=O)C=CC2CC1 CC(=O)C=C1CC=CC2=C1C(=O)C(=O)C(C)=C2 IMPPAT3_PHYID014476 CID_14565523 Pygmaeocin C pygmaeocin c CID_14565523 ZINC000014683924 O=C1C=C2c3c(C=C[C@@]2(C(C1)(C)C)C)cc(c(c3O)O)C(C)C O=CC=CccC=C[C@@]6CC%10)C)C))C))))cccc6O))O))CC)C InChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h6-9,11,22-23H,10H2,1-5H3/t20-/m0/s1 BTLSNWAITRCXPG-FQEVSTJZSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1C=C2c3ccccc3C=CC2CC1 cC(=CC(=O)C)C;cC=CC;cO IMPPAT3_PHYID014477 CID_443322 7-Deoxyloganic acid 7-deoxyloganic acid(-bisdesoxydihydromonotropein) CID_443322 CHEBI:2260 ZINC000004099189 SCHEMBL20572414 MolPort-046-627-221 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 DSXFHNSGLYXPNG-YDYVGBNJSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID014478 CID_101313319 Dehydronellionol dehydronellionol|Dehydronellionol CID_101313319 OC[C@@H](c1cc2C(=O)C(=C3[C@](c2c(c1O)O)(C)CCCC3(C)C)O)C OC[C@@H]cccC=O)C=C[C@]c6cc%10O))O)))C)CCCC6C)C)))))))O))))))C InChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3/t10-,20+/m0/s1 KPIDDSZEIRXHPH-WVDJIFEKSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1C=C2CCCCC2c2ccccc21 CO;cC(=O)C(O)=C(C)C;cO IMPPAT3_PHYID014479 CID_102067227 Nellionol nellionol|Nellionol CID_102067227 OC[C@@H](c1cc2C(=O)[C@H](O)[C@@H]3[C@](c2c(c1O)O)(C)CCCC3(C)C)C OC[C@@H]cccC=O)[C@H]O)[C@@H][C@]c6cc%10O))O)))C)CCCC6C)C))))))))))))C InChI=1S/C20H28O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,17-18,21-22,24-25H,5-7,9H2,1-4H3/t10-,17-,18-,20+/m0/s1 UEKAWZIDGBZQOP-IEHOFBCGSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID014480 CID_101324850 Premnolal premnolal|Premnolal CID_101324850 ZINC000205057672 O=Cc1cc(O)c2c(c1O)CC[C@@H]1[C@]2(C)CCCC1(C)C O=CcccO)ccc6O))CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C18H24O3/c1-17(2)7-4-8-18(3)14(17)6-5-12-15(18)13(20)9-11(10-19)16(12)21/h9-10,14,20-21H,4-8H2,1-3H3/t14-,18-/m0/s1 BXGSRCLOKZPPMU-KSSFIOAISA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 cC=O;cO IMPPAT3_PHYID014481 CID_73588 Taxodione taxodione|Taxodione CID_73588 CHEMBL235195 CHEBI:9419 ZINC000030726792 W96G420HJX SCHEMBL3847860 CC(C1=CC2=CC(=O)[C@@H]3[C@](C2=C(C1=O)O)(C)CCCC3(C)C)C CCC=CC=CC=O)[C@@H][C@]C6=CC%10=O))O)))C)CCCC6C)C))))))))))))C InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 FNNZMRSRVYUVQT-AZUAARDMSA-N CC1CCC2CC(C)C3CCCCC3C2C1 OC1CCC2CC(O)C3CCCCC3C2C1 O=C1C=CC2=CC(=O)C3CCCCC3C2=C1 CC1=CC2=CC(=O)CCC2=C(O)C1=O IMPPAT3_PHYID014482 CID_101937326 Premcoryoside premcoryoside|Premcoryoside CID_101937326 ZINC000255227574 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C45H58O24/c1-18-31(52)33(54)35(56)43(64-18)68-39-37(58)42(61-12-10-20-4-7-24(48)26(50)14-20)66-28(38(39)67-29(51)8-5-19-3-6-23(47)25(49)13-19)17-62-40(59)22-16-63-41(30-21(22)9-11-45(30,2)60)69-44-36(57)34(55)32(53)27(15-46)65-44/h3-8,13-14,16,18,21,27-28,30-39,41-44,46-50,52-58,60H,9-12,15,17H2,1-2H3/b8-5+/t18-,21+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,41-,42+,43-,44-,45-/m0/s1 LPZNWBWAJWXXLI-VEZOBOJQSA-N CC(CCC1CCCCC1)CC1C(CCC(C)C2CCC(CC3CCCCC3)C3CCCC23)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC(O)C2COC(OC3CCCCO3)C3CCCC23)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC(=O)C2=COC(OC3CCCCO3)C3CCCC23)OC(OCCc2ccccc2)CC1OC1CCCCO1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC IMPPAT3_PHYID014483 CID_586728 3-Methoxy-2,5-dimethylpyrazine 3-methoxy-2,5-dimethylpyrazine CID_586728 CHEMBL94628 ZINC000014448315 SCHEMBL4497174 MolPort-044-831-682 COc1nc(C)cnc1C COcncC)cnc6C InChI=1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3 QYRGVELVPYDICQ-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID014484 CID_11340 2'-Methylacetophenone o-methylacetophenone CID_11340 CHEBI:145958 ZINC000001736725 23O5EV975S SCHEMBL112406 MolPort-001-759-941 CC(=O)c1ccccc1C CC=O)cccccc6C InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 YXWWHNCQZBVZPV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID014485 CID_74732 Methyl 9-oxononanoate methyl-9-oxo-nonanoate CID_74732 ZINC000001684704 SCHEMBL436881 O=CCCCCCCCC(=O)OC O=CCCCCCCCC=O)OC InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3 JMLYDLZRFNYHHO-UHFFFAOYSA-N CC=O;COC(C)=O IMPPAT3_PHYID014486 CID_5273570 (-)-Olivil (-)-olivil CID_5273570 ZINC000033816103 P22CU5PR9T SCHEMBL2979176 MolPort-039-052-534 COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O COcccccc6O))))C[C@@]O)CO[C@@H][C@H]5CO)))cccccc6)OC)))O InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1 BVHIKUCXNBQDEM-JSNMRZPZSA-N C1CCC(CC2CCC(C3CCCCC3)C2)CC1 C1CCC(CC2COC(C3CCCCC3)C2)CC1 c1ccc(CC2COC(c3ccccc3)C2)cc1 cOC;cO;CO;COC IMPPAT3_PHYID014487 CID_84800 Primin primin CID_84800 CHEMBL451919 CHEBI:8413 ZINC000001531806 580KA9SG8W SCHEMBL362895 MolPort-006-069-349 CCCCCC1=CC(=O)C=C(C1=O)OC CCCCCC=CC=O)C=CC6=O))OC InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 WLWIMKWZMGJRBS-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 COC1=CC(=O)C=C(C)C1=O IMPPAT3_PHYID014488 CID_177130 Cyclamigenin D Pridentigenin A CID_177130 COC([C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(CC[C@H]4[C@@]([C@@]1(CC3=O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2)OC COC[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6CC%10=O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5))))))))OC InChI=1S/C32H52O5/c1-26(2)20-9-13-29(5)21(28(20,4)12-11-23(26)33)10-14-32-22-17-27(3,25(35-7)36-8)15-16-31(22,19-37-32)24(34)18-30(29,32)6/h20-23,25,33H,9-19H2,1-8H3/t20-,21+,22+,23-,27-,28-,29+,30-,31+,32-/m0/s1 VJTHGWPCJWOKLN-WIFRURKKSA-N CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23 OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 CO;COC(C)OC;COC;CC(=O)C IMPPAT3_PHYID014489 CID_156442 Olean-12-ene-3,16-diol, 28,29-epoxy-29-methoxy-, (3beta,16alpha,20beta)- Pridentigenin B CID_156442 COC1OC[C@]23CC[C@]1(C)C[C@@H]2C1=CC[C@H]2[C@@]([C@@]1(C[C@H]3O)C)(C)CCC1[C@]2(C)CC[C@@H](C1(C)C)O COCOC[C@]CC[C@]7C)C[C@@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O InChI=1S/C31H50O4/c1-26(2)21-10-13-29(5)22(28(21,4)12-11-23(26)32)9-8-19-20-16-27(3)14-15-31(20,18-35-25(27)34-7)24(33)17-30(19,29)6/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21?,22-,23+,24-,25?,27-,28+,29-,30-,31-/m1/s1 IYCGYNCOJVAGQX-LKMCRQILSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)CC23 C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(COC1)CC23 C1=C2C(CCC34CCC(COC3)CC24)C2CCC3CCCCC3C2C1 COC(C)OC;CO;CC=C(C)C IMPPAT3_PHYID014490 CHEMSPIDER_58817491 Pridentigenin D Pridentigenin D OC[C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(CC[C@H]4[C@@](C1(CC3=O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2 OC[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@]C6CC%10=O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5 InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h19-22,31-32H,7-18H2,1-6H3/t19-,20+,21+,22-,25-,26-,27+,28?,29+,30-/m0/s1 LMZWLCRAIXEHTG-MVYRLNSYSA-N CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23 OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23 CO;COC;CC(=O)C IMPPAT3_PHYID014491 CID_10073617 Pridentigenin E pridentigenin e|Pridentigenin E CID_10073617 ZINC000135942835 OC[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(C[C@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)CO OC[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6C[C@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))CO InChI=1S/C30H50O4/c1-25(2)21-9-12-28(5)22(27(21,4)11-10-23(25)33)8-7-19-20-15-26(3,17-31)13-14-30(20,18-32)24(34)16-29(19,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1 MCZHPIHVRHTCIM-TVFWEJSYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID014492 CID_638277 2,2'-Dihydroxychalcone 2,2'-dihydroxychalcone CID_638277 CHEMBL150755 ZINC000004159316 SCHEMBL130475 MolPort-000-653-503 Oc1ccccc1/C=C/C(=O)c1ccccc1O Occcccc6/C=C/C=O)cccccc6O InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ KSHCTKZLHCSARH-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cO;c/C=C/C(c)=O IMPPAT3_PHYID014493 CID_44419565 Primulanin primulanin CID_44419565 CHEMBL218412 ZINC000255220913 OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CO[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1 JFAKXPCWZPQXLP-KASLOCEDSA-N C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)CC2)CC1 C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1 C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=O;COC IMPPAT3_PHYID014494 CID_44150651 Macrophyllicin macrophyllicin|Macrophyllicin CID_44150651 OC[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)OC3CC[C@]4(C(C3(C)C)[C@@H](O)C[C@@]3(C4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@@H]4CC(C)(C)CC3)CO)O)C)C)[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@H]O[C@H]C=O)OCCC[C@]CC6C)C))[C@@H]O)C[C@@]C6CC=C[C@@]6C)C[C@@H][C@@][C@@H]6CCC)C)CC6)))))CO)))O))))))))C)))))C)))))))[C@H][C@@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C54H88O24/c1-21-30(60)33(63)36(66)45(71-21)75-40-39(69)41(76-48(78-47-38(68)35(65)32(62)26(19-56)73-47)42(40)77-46-37(67)34(64)31(61)25(18-55)72-46)44(70)74-29-11-12-51(6)27-10-9-22-23-15-49(2,3)13-14-54(23,20-57)28(59)17-52(22,7)53(27,8)16-24(58)43(51)50(29,4)5/h9,21,23-43,45-48,55-69H,10-20H2,1-8H3/t21-,23+,24-,25+,26+,27?,28-,29?,30-,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43?,45-,46+,47+,48+,51+,52+,53+,54+/m0/s1 CDYAORBMMPRWHL-XOJINRSKSA-N CC(CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CC(CC2CCCCC2)C(CC2CCCCC2)C(CC2CCCCC2)C1 OC(OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CC(OC2CCCCO2)C(OC2CCCCO2)C(OC2CCCCO2)O1 O=C(OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1)C1CC(OC2CCCCO2)C(OC2CCCCO2)C(OC2CCCCO2)O1 CO;CO[C@H](O[C@H](C)OC)C;COC(C)=O;CC=C(C)C;CO[C@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID014495 CID_44151714 Macrophyllicinin macrophyllicinin|Macrophyllicinin CID_44151714 OC[C@H]1O[C@H](O[C@H]2O[C@H](C(=O)OC3CC[C@]4(C(C3(C)C)[C@@H](O)C[C@@]3(C4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@@H]4CC(C)(C)CC3)COC(=O)C)O)C)C)[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@H]O[C@H]C=O)OCCC[C@]CC6C)C))[C@@H]O)C[C@@]C6CC=C[C@@]6C)C[C@@H][C@@][C@@H]6CCC)C)CC6)))))COC=O)C)))))O))))))))C)))))C)))))))[C@H][C@@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C56H90O25/c1-22-32(62)35(65)38(68)47(74-22)78-42-41(71)43(79-50(81-49-40(70)37(67)34(64)28(20-58)76-49)44(42)80-48-39(69)36(66)33(63)27(19-57)75-48)46(72)77-31-12-13-53(7)29-11-10-24-25-16-51(3,4)14-15-56(25,21-73-23(2)59)30(61)18-54(24,8)55(29,9)17-26(60)45(53)52(31,5)6/h10,22,25-45,47-50,57-58,60-71H,11-21H2,1-9H3/t22-,25+,26-,27+,28+,29?,30-,31?,32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45?,47-,48+,49+,50+,53+,54+,55+,56+/m0/s1 UTSJMDCMTNWPES-XKWSIZEHSA-N CC(CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CC(CC2CCCCC2)C(CC2CCCCC2)C(CC2CCCCC2)C1 OC(OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CC(OC2CCCCO2)C(OC2CCCCO2)C(OC2CCCCO2)O1 O=C(OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1)C1CC(OC2CCCCO2)C(OC2CCCCO2)C(OC2CCCCO2)O1 CO;CO[C@H](O[C@H](C)OC)C;COC(C)=O;CC=C(C)C;CO[C@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID014496 CID_101118343 Macrophylloside macrophylloside|Macrophylloside CID_101118343 OC[C@@H]1O[C@H](OC2O[C@H]3OC[C@]4(C2C([C@@H]3C(=O)OC)C=C4)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OCO[C@H]OC[C@]C7C[C@@H]7C=O)OC))))C=C5))))O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H24O11/c1-24-13(22)8-6-2-3-17(23)5-25-14(8)27-15(9(6)17)28-16-12(21)11(20)10(19)7(4-18)26-16/h2-3,6-12,14-16,18-21,23H,4-5H2,1H3/t6?,7-,8+,9?,10-,11+,12-,14+,15?,16+,17+/m0/s1 YFEOPJWHUMIDGW-PZEGGROTSA-N C1CCC(CC2CC3CCC4CCC(C3)C42)CC1 C1CCC(OC2OC3CC4CCC(CO3)C42)OC1 C1=CC2CC3OCC1C2C(OC1CCCCO1)O3 CO;CO[C@@H](C)OC(O[C@H](C)OC)C;COC(C)=O;CC=CC IMPPAT3_PHYID014497 CID_3010931 (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol prinsepiol|Prinsepiol CID_3010931 CHEMBL470456 ZINC000033504036 COc1cc(ccc1O)[C@H]1OC[C@]2([C@]1(O)CO[C@@H]2c1ccc(c(c1)OC)O)O COcccccc6O))))[C@H]OC[C@][C@]5O)CO[C@@H]5cccccc6)OC)))O)))))))))O InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1 IUWMJMIMXOEDKV-ZRNYENFQSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC;CO IMPPAT3_PHYID014498 CHEMSPIDER_10221794 Pristimeronol Pristimeronol OC[C@]12C(=O)C[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C OC[C@@]C=O)C[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)CC6)))))C)))))CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)17-24(33)30(18-31)23-16-25(2,3)12-13-26(23,4)14-15-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1 DDNIUMXDORXCSF-FZBZDSEXSA-N CC1CCC2C(CCC3C2CC(C)C2C4CCCCC4CCC32)C1 OC1CCC2C(CCC3C2CC(O)C2C4CCCCC4CCC32)C1 O=C1CCC2C(CCC3C2CC(=O)C2C4CCCCC4CCC32)C1 CO;CC(=O)C IMPPAT3_PHYID014499 CID_21596127 Pachysandiol A pachysandiol a|Pachysandiol A|pachysandiol-a CID_21596127 CHEMBL516539 O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]1O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O[C@@H]C[C@@H][C@][C@H][C@H]6O))C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H52O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1 OFLPXEYYLDOAPP-WXQDRBBESA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 CO IMPPAT3_PHYID014500 CID_128344 Julifloricine Juliprosopine|julifloricine|juliflorine|Julifloricine|Juliflorine CID_128344 OC1CCC(NC1C)CCCCCCCCCCC1=CC(C2N(C1)CCC2)CCCCCCCCCCC1CCC(C(N1)C)O OCCCCNC6C)))CCCCCCCCCCC=CCCNC6)CCC5)))))CCCCCCCCCCCCCCCN6)C))O InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3 JOTBJXJGDRSICD-UHFFFAOYSA-N C(CCCCCC1CC(CCCCCCCCCCC2CCCCC2)C2CCCC2C1)CCCCC1CCCCC1 C(CCCCCC1CCCCN1)CCCCC1CC(CCCCCCCCCCC2CCCCN2)C2CCCN2C1 C1=C(CCCCCCCCCCC2CCCCN2)CN2CCCC2C1CCCCCCCCCCC1CCCCN1 CO;CNC;CC=C(C)C;CN(C)C IMPPAT3_PHYID014501 CID_11308340 Juliprosine juliprosine|Juliprosine CID_11308340 C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@@H]([C@@H](N3)C)O)c3[n+](c2)CCC3)CC[C@@H]1O C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O)))))))))))))))c[n+]c6)CCC5))))))))))))))))))CC[C@@H]6O InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33-,36+,37+,39-,40-/m0/s1 ZSATVXRUAGIIJL-RLXANGJBSA-N C(CCCCCC1CC(CCCCCCCCCCC2CCCCC2)C2CCCC2C1)CCCCC1CCCCC1 C(CCCCCC1CCCCN1)CCCCC1CC(CCCCCCCCCCC2CCCCN2)C2CCCN2C1 c1c(CCCCCCCCCCC2CCCCN2)c[n+]2c(c1CCCCCCCCCCC1CCCCN1)CCC2 CNC;CO;c[n+](c)C IMPPAT3_PHYID014502 CID_44575950 Juliprosinene juliprosinene CID_44575950 CHEMBL510330 C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@@H]([C@@H](N3)C)O)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-] C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O))))))))))))))c[n+]c6C=CC5)))))))))))))))))))CC[C@@H]6O.[Cl-] InChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1 HBBJLBHNNFGJHX-QBUFYUKLSA-M C(CCCCCC1CC(CCCCCCCCCC2CCCCC2)CC2CCCC12)CCCCC1CCCCC1 C(CCCCCC1CC(CCCCCCCCCC2CCCCN2)CN2CCCC12)CCCCC1CCCCN1 C1=Cc2c(CCCCCCCCCCC3CCCCN3)cc(CCCCCCCCCC3CCCCN3)c[n+]2C1 CO;CNC;c[n+](c)C;cC=CC;[Cl-] IMPPAT3_PHYID014503 CID_44257256 Retusin 7-O-neohesperidoside retusin-7-o-neohesperidoside CID_44257256 OCC1O[C@@H](Oc2ccc3c(c2O)occ(c3=O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O OCCO[C@@H]Occcccc6O))occc6=O))cccccc6))OC)))))))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O InChI=1S/C28H32O14/c1-11-18(30)22(34)24(36)27(39-11)42-26-23(35)20(32)17(9-29)41-28(26)40-16-8-7-14-19(31)15(10-38-25(14)21(16)33)12-3-5-13(37-2)6-4-12/h3-8,10-11,17-18,20,22-24,26-30,32-36H,9H2,1-2H3/t11?,17?,18-,20+,22-,23-,24?,26?,27-,28+/m0/s1 BLCSJLFCYHDNBE-ZQHCIKKUSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3OCCCC3OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3OCCCC3OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID014504 CID_14194118 Prosopidione prosopidione|Prosopidione CID_14194118 CC(=O)/C=C/C1CC(C)(C)CC(C1=O)C CC=O)/C=C/CCCC)C)CCC6=O))C InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+ JWDKMWGLQKDKBL-AATRIKPKSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C/C=C/C(C)=O;CC(=O)C IMPPAT3_PHYID014505 CID_44257586 Prosogerin A prosogerin a|Prosogerin A|prosogerin a(6-methoxy-7-hydroxy-3',4'-methylenedioxyflavone) CID_44257586 COc1cc2c(=O)cc(oc2cc1O)c1ccc2c(c1)OCO2 COcccc=O)ccoc6cc%10O)))))cccccc6)OCO5 InChI=1S/C17H12O6/c1-20-16-5-10-11(18)6-14(23-15(10)7-12(16)19)9-2-3-13-17(4-9)22-8-21-13/h2-7,19H,8H2,1H3 MAKXJHCYKKCQQY-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 cOC;c=O;coc;cO;c1cOCO1 IMPPAT3_PHYID014506 CID_42607554 Prosogerin B prosogerin b|Prosogerin B|prosogerin b (2',4'-dihydroxy-5'-methoxy-3,4-methylenedioxy-chalcone CID_42607554 ZINC000059772818 COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(cc1O)O COcccC=O)/C=C/cccccc6)OCO5)))))))))))ccc6O)))O InChI=1S/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3/b4-2+ ILLNHMJYZGWGBU-DUXPYHPUSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;c/C=C/C(c)=O;c1cOCO1;cO IMPPAT3_PHYID014507 CID_44257587 Prosogerin D prosogerin d|Prosogerin D|prosogerin d CID_44257587 COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(c(c2)OC)O COcccccc6OC)))OC))))ccc=O)cco6)cccc6)OC)))O InChI=1S/C19H18O7/c1-22-16-7-11-12(20)8-14(26-15(11)9-13(16)21)10-5-17(23-2)19(25-4)18(6-10)24-3/h5-9,21H,1-4H3 PCRJTYUZBUQMQK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID014508 CID_5488683 4H-1-Benzopyran-4-one, 6,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)- prosogerin e|Prosogerin E|prosogerin e (6,7-dihydroxy-3',4',5'-trimethoxyflavone) CID_5488683 SCHEMBL1777839 COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cc(c(c2)O)O COcccccc6OC)))OC))))ccc=O)cco6)cccc6)O))O InChI=1S/C18H16O7/c1-22-16-4-9(5-17(23-2)18(16)24-3)14-7-11(19)10-6-12(20)13(21)8-15(10)25-14/h4-8,20-21H,1-3H3 COJGTOWPKOSQSC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID014509 CID_101680810 Spicigerine spicigerine|Spicigerine|spicigerine (3-hydroxy-2-methyl-6-piperodyl alkanoic acid) CID_101680810 OC(=O)CCCCCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1)C)O OC=O)CCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O InChI=1S/C18H35NO3/c1-15-17(20)14-13-16(19-15)11-9-7-5-3-2-4-6-8-10-12-18(21)22/h15-17,19-20H,2-14H2,1H3,(H,21,22)/t15-,16+,17-/m0/s1 WNTPYSGBPUIOAG-BBWFWOEESA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CC(=O)O;CNC;CO IMPPAT3_PHYID014510 CID_44257588 Prosogerin C prosogerin c|Prosogerin C|prosogerin c CID_44257588 CHEMBL474167 ZINC000002382411 COc1cc2c(=O)cc(oc2cc1OC)c1cc(OC)c(c(c1)OC)OC COcccc=O)ccoc6cc%10OC))))))cccOC))ccc6)OC)))OC InChI=1S/C20H20O7/c1-22-16-8-12-13(21)9-14(27-15(12)10-17(16)23-2)11-6-18(24-3)20(26-5)19(7-11)25-4/h6-10H,1-5H3 PKNYLIKZEGFYRC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID014511 CID_91750139 4-(2,2,4-Trimethylpentyl) phenol 4-(2,2,4-trimethylpentyl) phenol CID_91750139 CC(CCC(c1ccc(cc1)O)(C)C)C CCCCCcccccc6))O)))))C)C))))C InChI=1S/C14H22O/c1-11(2)9-10-14(3,4)12-5-7-13(15)8-6-12/h5-8,11,15H,9-10H2,1-4H3 RNWSQHCPJBUHPH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID014512 CID_11504083 2alpha,3alpha,23-Trihydroxyolean-12-en-28-oic acid 2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid CID_11504083 CHEMBL1774425 CHEBI:67913 ZINC000031158164 SCHEMBL5800081 MolPort-039-052-434 OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-LHFSSXJCSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID014513 CID_17902 1,6-Heptadien-4-OL 1,6-heptadien-4-ol CID_17902 ZINC000001632707 SCHEMBL347521 MolPort-003-925-925 C=CCC(CC=C)O C=CCCCC=C)))O InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2 UTGFOWQYZKTZTN-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID014514 CID_6420700 Oxalic acid, butyl propyl ester oxalic acid butyl propyl ester CID_6420700 SCHEMBL1070844 CCCCOC(=O)C(=O)OCCC CCCCOC=O)C=O)OCCC InChI=1S/C9H16O4/c1-3-5-7-13-9(11)8(10)12-6-4-2/h3-7H2,1-2H3 CINVEFJGNNNBJX-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID014515 CID_88466 9-Octadecenoic acid (9Z)-, hexyl ester (z)-9-octadecenoic acid hexyl ester CID_88466 SCHEMBL79773 CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC CCCCCCCCC=CCCCCCCCC=O)OCCCCCC InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h13-14H,3-12,15-23H2,1-2H3 FIENEGBWDWHXGG-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID014516 CID_5283028 Traumatic acid trans-traumatic acid CID_5283028 CHEMBL470062 CHEBI:545687 ZINC000001586420 L7ND24937H SCHEMBL38779 MolPort-003-927-207 OC(=O)CCCCCCCC/C=C/C(=O)O OC=O)CCCCCCCC/C=C/C=O)O InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ MAZWDMBCPDUFDJ-VQHVLOKHSA-N CC(=O)O;C/C=C/C(=O)O IMPPAT3_PHYID014517 CID_520105 5,8-Diethyldodecane 5,8-diethyl-dodecane CID_520105 SCHEMBL524297 CCCCC(CCC(CCCC)CC)CC CCCCCCCCCCCC))))CC)))))CC InChI=1S/C16H34/c1-5-9-11-15(7-3)13-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3 DGQRNAPEPDFOEX-UHFFFAOYSA-N IMPPAT3_PHYID014518 CID_296566 Heptadecane, 9-hexyl- 9-n-hexyl-heptadecane CID_296566 ZINC000104145409 SCHEMBL18982795 CCCCCCCCC(CCCCCCCC)CCCCCC CCCCCCCCCCCCCCCCC))))))))CCCCCC InChI=1S/C23H48/c1-4-7-10-13-15-18-21-23(20-17-12-9-6-3)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3 ZUSMXUXZJCOSPV-UHFFFAOYSA-N IMPPAT3_PHYID014519 CID_90898300 2,6-Dimethylhexadecane 2,6-dimethyl-hexadecane CID_90898300 CCCCCCCCCCC(CCCC(C)C)C CCCCCCCCCCCCCCCC)C)))))C InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-15-18(4)16-13-14-17(2)3/h17-18H,5-16H2,1-4H3 MMHVNKBJGUZQKC-UHFFFAOYSA-N IMPPAT3_PHYID014520 CID_112483 2,2,3-Trimethyldecane 2,2,3-trimethyl-decane CID_112483 SCHEMBL6408263 CCCCCCCC(C(C)(C)C)C CCCCCCCCCC)C)C))C InChI=1S/C13H28/c1-6-7-8-9-10-11-12(2)13(3,4)5/h12H,6-11H2,1-5H3 BWEUYKNMLNSHIJ-UHFFFAOYSA-N IMPPAT3_PHYID014521 CID_5870 Estrone estrone CID_5870 CHEMBL1405 CHEBI:17263 ZINC000013509425 X9XKA379T9 SCHEMBL21702 MolPort-001-742-529 Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 DNXHEGUUPJUMQT-CBZIJGRNSA-N CC1CCC2C1CCC1C3CCCCC3CCC21 OC1CCC2C1CCC1C3CCCCC3CCC21 O=C1CCC2C1CCC1c3ccccc3CCC12 cO;CC(=O)C IMPPAT3_PHYID014522 CID_68570 17alpha-Estradiol 17-alpha-estradiol|alpha-estradiol CID_68570 CHEMBL286452 CHEBI:17160 ZINC000003815415 3VQ38D63M7 SCHEMBL121568 MolPort-003-941-332 Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@H]5O)))))C InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 VOXZDWNPVJITMN-SFFUCWETSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 c1ccc2c(c1)CCC1C2CCC2CCCC21 cO;CO IMPPAT3_PHYID014523 CID_54675850 Salicylate salicylates CID_54675850 CHEBI:30762 OC(=O)c1ccccc1[O-] OC=O)cccccc6[O-] InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 YGSDEFSMJLZEOE-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;c[O-] IMPPAT3_PHYID014524 CID_11491431 Dihydrowogonin 2,3-dihydrowogonin|dihydrowogonin CID_11491431 CHEBI:174734 SCHEMBL9063227 COc1c(O)cc(c2c1OC(CC2=O)c1ccccc1)O COccO)cccc6OCCC6=O)))cccccc6))))))))))O InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3 FKAOWOSRYSMEBS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID014525 CID_5281770 Diferulic acid diferulic acid CID_5281770 SCHEMBL20886492 COc1cc(/C=C/C(=O)O)cc(c1O)c1cc(/C=C/C(=O)O)cc(c1O)OC COccc/C=C/C=O)O))))ccc6O))ccc/C=C/C=O)O))))ccc6O))OC InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+ LBQZVWQOPFFQJI-GGWOSOGESA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cOC;c/C=C/C(=O)O;cO IMPPAT3_PHYID014526 CID_131752584 Gibberellin A87 Gibberellin GA87 CID_131752584 CHEBI:175645 OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)C(C4)O)C=CC(C2(C)C(=O)O3)O OC=O)CCCCC5CC=C)CC5)O)CC7)O)))))))C=CCC6C)C=O)O7)))O InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23) DBCALXGMWSCZIP-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12C=CCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;CC=CC;COC(=O)C IMPPAT3_PHYID014527 CID_184173 Puddumin-A puddumin a|puddumin a[7-o-β-d-glucopyranosyl-5-o-methyl naringenin]|puddumin-a CID_184173 OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@@H]CC=O)c6cc%10)OC))))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H24O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 YKLXLXHFKNDXOH-YMTXFHFDSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID014528 CID_14524443 Neosakuranin neosakuranin|Neosakuranin|neosakuranin (2,4'-dihydroxy-4-methoxy-6-glucosidoxy chalcone) CID_14524443 CHEBI:173296 OCC1OC(Oc2cc(OC)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O OCCOCOcccOC))ccc6C=O)/C=C/cccccc6))O)))))))))O)))))))CCC6O))O))O InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+ MNYVBVCMMNPLJI-QPJJXVBHSA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)c1ccccc1OC1CCCCO1 CO;cOC(C)OC;cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID014529 CID_44257332 Prunetinoside prunetinoside|Prunetinoside CID_44257332 OCC1O[C@@H](Oc2cc(OC)cc3c2c(=O)c(co3)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC))ccc6c=O)cco6))cccccc6))O))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16?,19-,20+,21?,22-/m1/s1 AJAGLPDYKVWJQE-AKJGCJRBSA-N CC1C(C2CCCCC2)CCC2CCCC(CC3CCCCC3)C21 OC1C(C2CCCCC2)COC2CCCC(OC3CCCCO3)C21 O=c1c(-c2ccccc2)coc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID014530 CID_12742405 Orientalone orientalone|Orientalone CID_12742405 CHEBI:174392 COC1=CC(=O)c2c(C1=O)c(O)c(c(c2)C)C(=O)C COC=CC=O)ccC6=O))cO)ccc6)C))C=O)C InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3 RRQIDDGRIQVTGM-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=CC(=O)ccC1=O;cO;cC(C)=O IMPPAT3_PHYID014531 CID_42607953 Puddumin B puddumin b|Puddumin B|puddumin b(naringenin-4'-methylether-7-o-β-d-galactoside) CID_42607953 OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccOCCC=O)c6cc%10)O)))))cccccc6))OC))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15?,17-,19+,20+,21-,22-/m1/s1 KEEWIHDTSNESJZ-YPSRJAKZSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID014532 CID_16724794 Methyl 2-O-tosyl-3-O-benzyl-alpha-L-rhamnopyranoside 5-o-alpha-l-rhamnopyranoside-(s)-4,5,7-trihydroxyflavanone CID_16724794 CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1)O CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OS=O)=O)cccccc6))C))))))))OCcccccc6)))))))))O InChI=1S/C21H26O7S/c1-14-9-11-17(12-10-14)29(23,24)28-20-19(18(22)15(2)27-21(20)25-3)26-13-16-7-5-4-6-8-16/h4-12,15,18-22H,13H2,1-3H3/t15-,18-,19+,20+,21+/m0/s1 NBHVHPZZGDGHTG-NWRWZVFGSA-N CC(C)(CC1CCCCC1CCC1CCCCC1)C1CCCCC1 OS(O)(OC1COCCC1OCC1CCCCC1)C1CCCCC1 O=S(=O)(OC1COCCC1OCc1ccccc1)c1ccccc1 CO[C@@H](C)OC;cS(=O)(=O)OC;COC;CO IMPPAT3_PHYID014533 CID_21680430 Cerasin cerasin CID_21680430 CHEMBL601679 ZINC000014640171 SCHEMBL1938588 COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)O COcccccc6)OC)))/C=C/C=O)ccO)cccc6OC))))O InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+ CWMMCBXYWVPWJL-FNORWQNLSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID014534 CID_42608054 Cerasinone cerasinone CID_42608054 CHEBI:175210 COc1ccc(c(c1)OC)C1CC(=O)c2c(O1)cc(cc2OC)O COcccccc6)OC)))CCC=O)ccO6)cccc6OC))))O InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3 JVUGHKAZGNYYCA-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID014535 CID_1081 Citramalic acid 2-methyl-malic-acid CID_1081 CHEBI:15584 FGC721P65H SCHEMBL61203 MolPort-003-910-433 OC(=O)CC(C(=O)O)(O)C OC=O)CCC=O)O))O)C InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) XFTRTWQBIOMVPK-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID014536 CID_14583642 Genistein 5-glucoside genistein-5-glucoside CID_14583642 CHEBI:176087 OCC1OC(Oc2cc(O)cc3c2c(=O)c(co3)c2ccc(cc2)O)C(C(C1O)O)O OCCOCOcccO)ccc6c=O)cco6))cccccc6))O))))))))))))))CCC6O))O))O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 TXLQONQJSWSJJX-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CCCC(CC3CCCCC3)C21 OC1C(C2CCCCC2)COC2CCCC(OC3CCCCO3)C21 O=c1c(-c2ccccc2)coc2cccc(OC3CCCCO3)c12 CO;cOC(C)OC;cO;c=O;coc IMPPAT3_PHYID014537 CID_14841120 Pinostrobin 5-glucoside pinostrobin-5-glucoside CID_14841120 CHEBI:176103 OCC1OC(Oc2cc(OC)cc3c2C(=O)CC(O3)c2ccccc2)C(C(C1O)O)O OCCOCOcccOC))ccc6C=O)CCO6)cccccc6))))))))))))))))CCC6O))O))O InChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3 PKWCARAECWHBCL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cOC(C)OC;cOC;cC(=O)C IMPPAT3_PHYID014538 CID_5280759 Melilotoside melilotoside CID_5280759 CHEMBL374212 CHEBI:17531 ZINC000004096644 M87W7715UB SCHEMBL3678323 MolPort-001-742-654 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6/C=C/C=O)O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1 GVRIYIMNJGULCZ-ZMKUSUEASA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c/C=C/C(=O)O IMPPAT3_PHYID014539 CID_14521034 2-[[2-(4-Hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxane-3,4,5-triol prupaside|Prupaside CID_14521034 COc1cc(cc(c1O)OC)C1OCC(C1COC1OCC(C(C1O)O)O)Cc1cc(OC)c(c(c1)OC)O COcccccc6O))OC))))COCCC5COCOCCCC6O))O))O))))))))CcccOC))ccc6)OC)))O InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3 GLRJVMYTCIKGGK-UHFFFAOYSA-N C1CCC(CCC2C(CC3CCCCC3)CCC2C2CCCCC2)CC1 C1CCC(CC2COC(C3CCCCC3)C2COC2CCCCO2)CC1 c1ccc(CC2COC(c3ccccc3)C2COC2CCCCO2)cc1 cOC;cO;COC;COC(C)OC;CO IMPPAT3_PHYID014540 CID_14521030 (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol ssioriside CID_14521030 ZINC000238769347 MolPort-039-338-099 OC[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O OC[C@@H][C@@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18+,23-,26+,27+/m0/s1 UTPBCUCEDIRSFI-MJDPKNRPSA-N C1CCC(CCC(CCC2CCCCC2)CC2CCCCC2)CC1 C1CCC(CCC(COC2CCCCO2)CC2CCCCC2)CC1 c1ccc(CCC(COC2CCCCO2)Cc2ccccc2)cc1 CO;cOC;cO;CO[C@@H](C)OC IMPPAT3_PHYID014541 CID_586387 Dihydrokaempferide dihydrokaempferide CID_586387 CHEMBL480655 COc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1O)O COcccccc6))COcccO)ccc6C=O)C%10O))))O InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3 CKDYDMSDCNQHEB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID014542 CID_68073 2',4',6'-Trihydroxyacetophenone phloracetophenone|phloroacetophenone CID_68073 CHEMBL452477 CHEBI:64344 ZINC000000157773 8L7XD8830T SCHEMBL105416 MolPort-001-739-526 CC(=O)c1c(O)cc(cc1O)O CC=O)ccO)cccc6O)))O InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 XLEYFDVVXLMULC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID014543 CID_24135 2',6'-Dihydroxy-4'-methoxyacetophenone 2,6-dihydroxy-4-methoxyacetophenone|4-me ether-2,4,6-trihydroxyacetophenone CID_24135 CHEMBL490514 ZINC000000900185 82H3LB8M6Q SCHEMBL2811810 MolPort-000-145-290 COc1cc(O)c(c(c1)O)C(=O)C COcccO)ccc6)O))C=O)C InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3 GKSGTWUNURZTKD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(C)=O IMPPAT3_PHYID014544 CID_101643018 Persicachrome persicachrome CID_101643018 CHEBI:175065 OC/C(=C/C=C/C=C(/C=C/C=C(\C1C=C2C(O1)(C)C[C@H](CC2(C)C)O)/C)\C)/C OC/C=C/C=C/C=C/C=C/C=C\CC=CCO5)C)C[C@H]CC6C)C)))O)))))))/C)))))\C))))))/C InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13-/t21-,22?,25?/m0/s1 MLVPRCYREVPVES-LJUDBAABSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 C1=C2CCCCC2OC1 CO;C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)C;CC=C(C)C;COC IMPPAT3_PHYID014545 CID_44566416 Pleoside pleoside CID_44566416 CHEMBL490704 OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6C=O)C)))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(22-2)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 XERRGONJPVYTDB-TVKJYDDYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;cC(C)=O;cO IMPPAT3_PHYID014546 CID_14192308 Persicaxanthin persicaxanthin CID_14192308 CHEBI:175063 ZINC000145446032 OC/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C OC/C=C/C=C/C=C/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C)))))\C))))))/C InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 JQVNCYNADFKYNN-LKODNMENSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 CO;C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C IMPPAT3_PHYID014547 CID_14058700 2-Methyl-3-nonacosanone 2-methylnonacosan-3-one CID_14058700 CHEBI:175528 ZINC000086051762 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC)C InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3 HWDHIBLILCSTPN-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID014548 CID_131751353 Mahaleboside mahaleboside CID_131751353 CHEBI:175126 OCC1OC(Oc2cccc3c2ccc(=O)o3)C(C(C1O)O)O OCCOCOcccccc6ccc=O)o6)))))))))))CCC6O))O))O InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-3-1-2-8-7(9)4-5-11(17)21-8/h1-5,10,12-16,18-20H,6H2 UMXDJWMIEHQSHF-UHFFFAOYSA-N CC1CCC2C(CCCC2CC2CCCCC2)C1 OC1CCC2C(CCCC2OC2CCCCO2)O1 O=c1ccc2c(OC3CCCCO3)cccc2o1 CO;cOC(C)OC;c=O;coc IMPPAT3_PHYID014549 CID_5918474 Prunetrin prunitroside|trifoside CID_5918474 SCHEMBL13169502 MolPort-000-626-542 OCC1OC(Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)C(C(C1O)O)O OCCOCOcccccc6))ccoccc6=O))cO)ccc6)OC)))))))))))))))CCC6O))O))O InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 OFUWGCQDMVDLIR-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1 OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21 O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12 CO;cOC(C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID014550 CID_14282775 Taxifolin 7-glucoside 7-o-beta-d-glucopyranoside-(2r,3r)-3,3,4,5,7-pentahydroxyflavanone|7-o-beta-d-glucopyranoside-(2r,3s)-3,3,4,5,7-pentahydroxyflavan|taxifolin-7-glucoside CID_14282775 ZINC000004096107 743G7JDN9T OC[C@H]1O[C@@H](Oc2cc3O[C@H](c4ccc(c(c4)O)O)[C@H](C(=O)c3c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO[C@H]cccccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 BJAHHJOBSKZTFE-JUIPTLLLSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cO;cC(=O)C IMPPAT3_PHYID014551 CID_12652913 2-Caren-4-one car-2-en-4-one CID_12652913 SCHEMBL11358538 O=C1CC2C(C=C1C)C2(C)C O=CCCCC=C6C)))C3C)C InChI=1S/C10H14O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3 CTZWGIMYGKDLPH-UHFFFAOYSA-N CC1CCC2CC2C1 OC1CCC2CC2C1 O=C1C=CC2CC2C1 CC=C(C)C(=O)C IMPPAT3_PHYID014552 CID_10817 1-(4-Methylphenyl)ethanol α,4-dimethylbenzyl alcohol CID_10817 MUV6GV10SL SCHEMBL427794 MolPort-001-789-215 Cc1ccc(cc1)C(O)C Ccccccc6))CO)C InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3 JESIHYIJKKUWIS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID014553 CID_7166 Benzoylacetone 1-phenyl-1,3-butanedione CID_7166 CHEMBL3186793 ZINC000100006468 I3RUV8U115 SCHEMBL15116 MolPort-000-667-917 O=C(c1ccccc1)CC(=O)C O=Ccccccc6))))))CC=O)C InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 CVBUKMMMRLOKQR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;CC(C)=O IMPPAT3_PHYID014554 CID_61151 Methyl 2-methoxybenzoate methyl 2-methoxybenzoate|methyl 2-methylpropanoate CID_61151 CHEMBL2252121 CHEBI:173749 ZINC000000409176 SB18J2MCQL SCHEMBL196037 MolPort-003-928-750 COC(=O)c1ccccc1OC COC=O)cccccc6OC InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3 PFYHAAAQPNMZHO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID014555 CID_10964430 Cyclohexa-1,3-diene-1-carbaldehyde 1,3-cyclohexadiene-1-carboxaldehyde CID_10964430 SCHEMBL322429 C1CC=CC=C1C=O CCC=CC=C6C=O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,4,6H,3,5H2 LQXUYPKOOOUVJB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 O=CC1=CC=CCC1 IMPPAT3_PHYID014556 CID_7811 4-Methylbenzenethiol p-methylbenzenthiol CID_7811 CHEMBL119359 ZINC000019230140 6L2WW9XYZO SCHEMBL72612 MolPort-000-157-563 Cc1ccc(cc1)S Ccccccc6))S InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 WLHCBQAPPJAULW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cS IMPPAT3_PHYID014557 CID_12844 delta-Dodecalactone delta-dodecalactone CID_12844 CHEBI:171817 33DIC582TL SCHEMBL114922 MolPort-002-638-710 CCCCCCCC1CCCC(=O)O1 CCCCCCCCCCCC=O)O6 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 QRPLZGZHJABGRS-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID014558 CID_44258969 Multiflorin A multiflorin a|Multiflorin A CID_44258969 CHEBI:168763 SCHEMBL8221367 CC(=O)OCC1O[C@@H](O[C@H]2C(C)O[C@@H]([C@H](C2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O CC=O)OCCO[C@@H]O[C@H]CC)O[C@@H][C@H]C6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))))CC[C@@H]6O))O))O InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10?,17?,19-,21?,22?,23?,24+,25+,28-,29+/m1/s1 KXOPSQZLBRPJGX-RHTLDPNOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 COC(C)=O;CO[C@@H](OC)C;cO[C@H](C)OC;CO;coc;c=O;cO IMPPAT3_PHYID014559 CID_5319938 Multiflorin B multiflorin b|Multiflorin B CID_5319938 CHEMBL503913 CHEBI:81208 ZINC000049898422 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 ZCSDEGFPWXFQLB-WRHRXROUSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID014560 CID_5319943 Multinoside A multinoside a|Multinoside A CID_5319943 CHEBI:81186 MolPort-001-742-711 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 CAENGMLSMONNBU-QLYOBGCHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID014561 CID_522398 Tritetracontane tritetracontane|Tritetracontane|Tritetracontane CID_522398 SCHEMBL198258 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C43H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 PKBVGJFKBPLWOD-UHFFFAOYSA-N IMPPAT3_PHYID014562 CID_136909 Cyclododecyne cyclododecyne CID_136909 CHEBI:37819 SCHEMBL563490 C1CCCCCC#CCCCC1 CCCCCCC#CCCCC%12 InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2 BYDOJAHKOHCERE-UHFFFAOYSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1#CCCCCCCCCCC1 CC#CC IMPPAT3_PHYID014563 CID_129663 (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 5-o-beta-d-glucopyranoside-(s)-3,5,7-trihydroxy-4-methoxyflavanone CID_129663 CHEMBL463462 MolPort-046-153-759 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)C[C@H]O6)cccccc6)O))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 QSLBWGKNSBMTJL-YMTXFHFDSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cO;cC(=O)C;cOC IMPPAT3_PHYID014564 CID_90473857 6-O-(B-D-Galactopyranosyl)-D-galactopyranose 6-o-beta-d-galactopyranosyl-d-galactose CID_90473857 CHEBI:155734 OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]OCO)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11?,12-/m1/s1 DLRVVLDZNNYCBX-XIEPDHIPSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;COC(O)C IMPPAT3_PHYID014565 CID_51351734 beta-(1->6)-Galactotriose beta-d-galactopyranosyl-(1¡ú6)-beta-d-galactopyranosyl-(1¡ú6)-d-galactose CID_51351734 CHEBI:61765 ZINC000064634180 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@H]O[C@@H]O)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1 FBJQEBRMDXPWNX-GDNUZVBLSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](O)C IMPPAT3_PHYID014566 CID_22524479 Floribundoside floribundoside CID_22524479 CHEBI:168115 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)CC(O3)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)CCO6)cccccc6))O)))))))))))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13?,16-,18-,19-,20-,21-/m1/s1 MFQIWHVVFBCURA-SLOQVBGBSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cO;cC(=O)C;cOC IMPPAT3_PHYID014567 CID_320054 Persicogenin persicogenin CID_320054 CHEBI:175060 SCHEMBL13889072 MolPort-004-964-338 COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)O)OC COcccOCCC=O)c6cc%10)O)))))cccccc6)O))OC InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3 LWBHKKLWSUFUNZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID014568 CID_5320497 Pilloin 5-glucoside persicoside CID_5320497 ZINC000033833277 OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6)O))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 VMHJQTDFODXJNQ-DODNOZFWSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID014569 CID_6019677 (Z)-5-(3-Hexenyl)dihydrofuran-2(3H)-one γ-jasmolactone CID_6019677 0X5NW8SE54 SCHEMBL1771763 CC/C=C\CCC1CCC(=O)O1 CC/C=C\CCCCCC=O)O5 InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3- NKNGVPNCSFZRSM-ARJAWSKDSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 C/C=C\C;COC(=O)C IMPPAT3_PHYID014570 CID_5321970 6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one tomenin|Tomenin CID_5321970 ZINC000033834024 OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cOC))ccc6ccc=O)o6)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1 DHNNEMKGTXETQO-HFVZKWEFSA-N CC1CCC2C(CCCC2CC2CCCCC2)C1 OC1CCC2C(CCCC2OC2CCCCO2)O1 O=c1ccc2c(OC3CCCCO3)cccc2o1 CO;cO[C@@H](C)OC;cOC;c=O;coc IMPPAT3_PHYID014571 CID_13988623 22-Dehydroclerosteryl acetate 22-dehydroclerosteryl acetate CID_13988623 ZINC000096023587 MolPort-039-052-421 CC[C@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C CC[C@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,21,23,25-29H,2,8,12-19H2,1,3-7H3/b10-9+/t21-,23+,25+,26+,27-,28+,29+,30+,31-/m1/s1 MOEVEIGHSLNJAI-RRXMTBKISA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C=C(C)C;C/C=C/C;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID014572 CID_442250 Glaucolide B glaucolide b|Glaucolide B CID_442250 CHEMBL4278902 CHEBI:5375 ZINC000004098113 CC(=O)OCC1=C2[C@@H](OC(=O)C)C[C@@](C)(OC(=O)C)C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C CC=O)OCC=C[C@@H]OC=O)C)))C[C@@]C)OC=O)C)))C=O)CC[C@@][C@@H][C@H]%10OC%13=O))))O3))C InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1 JNLNEIIZZQABDP-ZBWGKUOUSA-N CC1CCCC2CC(C)CC2C2CC2CC1 OC1CCCC2CC(O)OC2C2OC2CC1 O=C1CCCC2=CC(=O)OC2C2OC2CC1 COC(C)=O;CC1=C(C)COC1=O;CC(=O)OC;CC(=O)C;C[C@]1(C)O[C@@H]1C IMPPAT3_PHYID014573 CID_44445367 spicatolide A spicatolide a|Spicatolide A CID_44445367 CHEMBL253117 ZINC000101129549 CC(=O)O[C@H]1C[C@@]2(C)O[C@]3(C1=C(COC(=O)C)C(=O)O3)C[C@](CCC2=O)(C)O CC=O)O[C@H]C[C@@]C)O[C@]C6=CCOC=O)C))))C=O)O5))))C[C@]CCC8=O))))C)O InChI=1S/C19H24O9/c1-10(20)25-8-12-15-13(26-11(2)21)7-18(4)14(22)5-6-17(3,24)9-19(15,28-18)27-16(12)23/h13,24H,5-9H2,1-4H3/t13-,17+,18+,19-/m0/s1 CIQHYIPVUYZISN-CJODITQLSA-N CC1CC2CCC3CC2(CCCCC3C)C1 OC1CC2CCC3OC2(CCCCC3O)O1 O=C1C=C2CCC3OC2(CCCCC3=O)O1 CC(=O)OC;CC1=C(C)[C@](C)(OC)OC1=O;COC(C)=O;CC(=O)C;CO IMPPAT3_PHYID014574 CID_29096 Dihydromyrcenol dihydro-myrcenol|dihydromyrcenol CID_29096 CHEMBL3184487 CHEBI:87528 46L1B02ND9 SCHEMBL29192 MolPort-001-792-059 C=CC(CCCC(O)(C)C)C C=CCCCCCO)C)C)))))C InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3 XSNQECSCDATQEL-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID014575 CID_70095 Octadecanedioic acid octadecanedioic acid CID_70095 CHEBI:133086 ZINC000005178630 RSZ6PQ0QQJ SCHEMBL35775 MolPort-001-783-903 OC(=O)CCCCCCCCCCCCCCCCC(=O)O OC=O)CCCCCCCCCCCCCCCCC=O)O InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) BNJOQKFENDDGSC-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID014576 CID_75502 Eicosanedioic acid eicosanedioic acid CID_75502 CHEBI:73728 ZINC000005178634 SOD235TGNZ SCHEMBL213967 MolPort-009-756-493 OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O OC=O)CCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24) JJOJFIHJIRWASH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID014577 CID_5282919 20-Hydroxyicosanoic acid 20-hydroxyeicosanoic acid CID_5282919 CHEBI:79190 ZINC000014449691 SCHEMBL401769 MolPort-001-740-363 OCCCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23) JLDIWYKSFMPIDW-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID014578 CID_73981613 Amritoside 4-gentiotrioside (amritoside)|4-gentiotrioside (amritoside)|amritoside CID_73981613 OCC1OC(OCC2OC(Oc3cc4c(=O)oc5c6c4c(c3O)oc(=O)c6cc(c5O)O)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOcccc=O)occc6cc%10O))oc=O)c6ccc%10O))O))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2 FHIYBTOOLROABN-UHFFFAOYSA-N CC1CC2CC(CC3CCCC(CCC4CCCCC4)C3)CC3C(C)CC4CCCC1C4C23 OC1OC2CC(OC3CCCC(COC4CCCCO4)O3)CC3C(O)OC4CCCC1C4C23 O=c1oc2cc(OC3CCCC(COC4CCCCO4)O3)cc3c(=O)oc4cccc1c4c23 CO;COC(OC)C;cOC(C)OC;c=O;coc;cO IMPPAT3_PHYID014579 CID_5319108 Luteic acid luteic acid|Luteic acid CID_5319108 SCHEMBL13637035 Oc1cc2c(=O)oc3c(c2c(c1O)O)c(cc(c3O)O)C(=O)O Occcc=O)occc6cc%10O))O)))cccc6O))O)))C=O)O InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21) FLZGFQFYDGHWLR-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1OC2CCCCC2C2CCCCC12 O=c1oc2ccccc2c2ccccc12 cO;c=O;coc;cC(=O)O IMPPAT3_PHYID014580 CID_21594188 Methyl arjunolate methyl arjunolate CID_21594188 ZINC000070455545 COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@@]1(C)CO)O)O)(C)C COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1 PQQIABJSQBQEFM-USOYLUNWSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;COC(C)=O;CC=C(C)C IMPPAT3_PHYID014581 CID_443449 Gibberellin A6 gibberellin a6|Gibberellin A6 CID_443449 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@H]1[C@@H](C2(C)C(=O)O3)O1 OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C[C@H][C@@H]C6C)C=O)O7)))O3 InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16?,17-,18-,19+/m0/s1 XNBWKKYPKJHUKD-JXHFLFEZSA-N CC1CC23CC1CCC2C12CC(C)C(C4CC4C1)C2C3 CC1CC23CC1CCC2C12CC4OC4C(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CC4OC4C(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;C[C@@H]1O[C@@H]1C;CC(=O)OC IMPPAT3_PHYID014582 CID_73814546 Guavin A guavin a CID_73814546 OC1Cc2c(O)cc(c(c2OC1c1ccc(c(c1)O)O)C1C2OC(=O)C3=C1C(=O)C(C1(C3c3c(C(=O)OC2C2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OCC2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)cc(c(c3O1)O)O)O)(O)O)O OCCccO)cccc6OC%10cccccc6)O))O))))))))CCOC=O)C=C6C=O)CCC6ccC=O)OC%14COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O9))O))O))))))O))O)O))))))))))O InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2 DOMGXWDOTMOBEH-UHFFFAOYSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCC3CC4CC(C)C5C(C6CCCC7CCC(C8CCCCC8)CC76)C1CC(C)C5C4C32)C1CCCCC1 OC1CC2OC3CCCC4C(O)OC(C5OC(O)C6CCCCC6C6CCCCC6C(O)OCC5OC(O)C5CCCCC5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34 O=C1CC2Oc3cccc4c3C2C2=C1C(c1cccc3c1OC(c1ccccc1)CC3)C(OC2=O)C(C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1ccccc1)OC4=O CO;cO;cOC;cOC1(O)CC2=C(CCOC2=O)C(=O)C1(O)O;cC(=O)OC IMPPAT3_PHYID014583 CID_175616 Guavin B guavin b CID_175616 O[C@H]1[C@H](Oc2cc(O)c(c(c2)O)C(=O)c2ccccc2)OC2C([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O O[C@H][C@H]OcccO)ccc6)O))C=O)cccccc6))))))))))))OCC[C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2/t19?,28-,29-,30?,33-/m1/s1 RPZNIDVYYGUDPA-JRFUOTGDSA-N CC1CCC2CC(CC3CCC(C(C)C4CCCCC4)CC3)CCC2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(OC3CCC(C(O)C4CCCCC4)CC3)CCC2OC(O)C2CCCCC2C2CCCCC12 O=C(c1ccccc1)c1ccc(OC2CCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OCC3O2)cc1 CO;cO[C@@H](C)OC;cO;cC(c)=O;cC(=O)OC IMPPAT3_PHYID014584 CID_73814547 Guavin D guavin d CID_73814547 CC(=O)OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c4c3C3C5=C(C(C1OC5=O)c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)C(=O)C(C3(O4)O)(O)O)O)cc(O)c(c2O)O)O)O CC=O)OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6CC=CCC%14OC6=O))))ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))C=O)CC6O9)O))O)O))))))))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3 NCAYOGILTZXFSF-UHFFFAOYSA-N CC1CCCC(C2CC(C)C3CCCC4CC5CC(C)C6C(C7CCCC8CCC(C9CCCCC9)CC87)C2CC(C)C6C5C43)CC(C)C2CCCCC2C2CCCCC12 OC1CC2OC3CCCC4C(O)OC(C5CCOC(O)C6CCCCC6C6CCCCC6C(O)O5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34 O=C1CC2Oc3cccc4c3C2C2=C1C(c1cccc3c1OC(c1ccccc1)CC3)C(OC2=O)C(C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)OC4=O COC(C)=O;cC(=O)OC;cO;cOC1(O)CC2=C(CCOC2=O)C(=O)C1(O)O;cOC;CO IMPPAT3_PHYID014585 CID_131752682 Guajavin A guajavin a CID_131752682 OC1Cc2c(O)cc(c(c2OC1c1cc(O)c(c(c1)O)O)C1C2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)OC2C2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OCC2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O)O OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)cc6cO)cO)cc6-ccC=O)OC%14COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O InChI=1S/C56H40O32/c57-17-9-18(58)31(48-13(17)5-26(66)47(85-48)11-1-19(59)36(67)20(60)2-11)34-33-35-32(44(75)46(77)45(33)76)30-16(8-25(65)40(71)43(30)74)55(81)88-51(50(34)87-56(35)82)49-27(84-52(78)12-3-21(61)37(68)22(62)4-12)10-83-53(79)14-6-23(63)38(69)41(72)28(14)29-15(54(80)86-49)7-24(64)39(70)42(29)73/h1-4,6-9,26-27,34,47,49-51,57-77H,5,10H2 QJOSZTCZZUNIRY-UHFFFAOYSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1 CO;cO;cOC;cC(=O)OC IMPPAT3_PHYID014586 CID_101676954 (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone guajavin b CID_101676954 O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(c(c1)O)O)cc(c(c2O)[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c3C(=O)O[C@@H]2[C@H]2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC[C@@H]2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O O[C@@H]CccO[C@@H]6cccO)ccc6)O))O)))))))cccc6O))[C@@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@@H]%14[C@H]OC=O)cccO)ccc6-ccC=O)OC[C@@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O)))))))))))O InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2/t20-,22+,31+,48-,49+,50+,51-/m1/s1 YRBMKGMWALNDRF-IFJDGRBTSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCC2CC(C3CCCCC3)CCC2C1 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCC2OC(C3CCCCC3)CCC2C1 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)c2c-4cccc2C1c1ccc2c(c1)CCC(c1ccccc1)O2 CO;cOC;cO;cC(=O)OC IMPPAT3_PHYID014587 CID_131752720 Psidinin A psidinin a|Psidinin A CID_131752720 OC1Cc2c(O)cc3c(c2OC1c1cc(O)c(c(c1)O)O)C1C2OC(=O)C4C1(O3)C(=O)C(=C4c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OCC2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)CC6O9)C=O)C=C5ccC=O)OC%13COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2 XWKIGIQTPIVWIV-UHFFFAOYSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8CCC9CCC(C%10CCCCC%10)CC9C8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8CCC9CCC(C%10CCCCC%10)OC9C8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2ccc4c(c2C13)OC(c1ccccc1)CC4 CO;cO;cOC;COC(=O)C;cC1=C(O)C(=O)CC1;cC(=O)OC IMPPAT3_PHYID014588 CID_131752719 Psidinin B psidinin b|Psidinin B CID_131752719 OC1Cc2c(OC1c1cc(O)c(c(c1)O)O)cc(c1c2OC23C1C1OC(=O)C3C(=C(C2=O)O)c2c(O)c(O)c(c3-c4c(C(=O)OC5C(C1OC(=O)c23)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC5)cc(c(c1O)O)O)O)O)cc(c(c4O)O)O)O)O OCCccOC6cccO)ccc6)O))O)))))))cccc6OCC5COC=O)C6C=CC9=O))O))ccO)cO)cc-ccC=O)OCCC%17OC=O)c%15%11))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))))))O InChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)82-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2 JWYWLEDKHVAFKH-UHFFFAOYSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8C9CCC(C%10CCCCC%10)CC9CCC8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8C9CCC(C%10CCCCC%10)OC9CCC8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2c(ccc4c2CCC(c2ccccc2)O4)C13 CO;cOC;cO;COC(=O)C;cC1=C(O)C(=O)CC1;cC(=O)OC IMPPAT3_PHYID014589 CID_131752695 Psidinin C psidinin c|Psidinin C CID_131752695 OC1Cc2c(O)cc3c(c2OC1c1cc(O)c(c(c1)O)O)C1C2OC(=O)C4C1(O3)C(=O)C(=C4c1c(C(=O)OC2C2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OCC2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)CC6O9)C=O)C=C5ccC=O)OC%13COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O InChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2 NIFMLTJCPJDRJC-UHFFFAOYSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CC(C)C34CC5CCC6CCC(C7CCCCC7)CC6C5C3C1CC(C)C24)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CC(O)C34OC5CCC6CCC(C7CCCCC7)OC6C5C3C1OC(O)C24)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2C2=CC(=O)C34Oc5ccc6c(c5C3C1OC(=O)C24)OC(c1ccccc1)CC6)c1ccccc1 CO;cO;cOC;COC(=O)C;cC1=C(O)C(=O)CC1;cC(=O)OC IMPPAT3_PHYID014590 CID_131752694 Psiguavin psiguavin|Psiguavin CID_131752694 OC1Cc2c(O)cc(c3c2OC1C1=CC(=O)C2(C1C1(OC2=O)C(=O)C2=C4C1c1c5C(=O)OC(C(C32)OC4=O)C2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OCC2OC(=O)c2cc(-c5c(c(c1O)O)O)c(O)c(c2O)O)cc(c(c3O)O)O)O)O)O)O OCCccO)cccc6OC%10C=CC=O)CC5COC5=O)))C=O)C=CC5ccC=O)OCCC%21%10)OC%10=O))))COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)ccc-c%25ccc%29O))O))O)))cO)cc6O))O))))))))))))cccc6O))O))O))))))O))O)))))))))))))))))))O)))))))))O InChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2 VSPCKOOTYYLLDQ-UHFFFAOYSA-N CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3C(CCCC3C3C4C(C)CC2C2C5CCCC6CCC(CC65)C5CC(C)C6C(C)CC3(C(C)C24)C56)C2CCCC1C2 OC1CC2C3CCC4CCCC(C4O3)C3C4OC(O)C5C3C(O)C3(OC(O)C1C23)C5C1CCCC2C3CCCC(C3)C(O)OC3COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C21 O=C1OC2C3C4=C1C(c1cccc5c1C(=O)OC2C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1cccc-5c1)C1(OC(=O)C2C(=O)C=C(C5CCc6cccc3c6O5)C21)C4=O CO;cO;cOC;CC1=CC(=O)CC1;COC(=O)C;O=C1CCC2=C1CCOC2=O;cC(=O)OC IMPPAT3_PHYID014591 CID_134974 2,3,5-Trihydroxybenzoic acid 1,3,5-trihydroxy benzoic acid CID_134974 CHEMBL3544545 SCHEMBL907550 Oc1cc(O)c(c(c1)C(=O)O)O OcccO)ccc6)C=O)O)))O InChI=1S/C7H6O5/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,8-10H,(H,11,12) JOELYYRJYYLNRR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID014592 CID_3081756 Goreishic acid I goreishic acid i CID_3081756 ZINC000033902705 O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@H](C)CC1)C(=O)O)C O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@]C6=CC)[C@H]C)CC6)))))C=O)O))))))))))C InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22-,24+,27+,28-,29-,30+/m1/s1 HHTRBFQBAMTIOP-SWPOCXOTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3=CCC4C5CCCCC5CCC4C3CCC2CCC1 CO;CC(=O)O;CC=C(C)C(=C(C)C)C IMPPAT3_PHYID014593 CID_101211344 Guavacoumaric acid guavacoumaric acid CID_101211344 ZINC000136714141 O=C(/C=C\c1ccc(cc1)O)OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C O=C/C=C\cccccc6))O)))))))OC[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1 ADBNLBJPUAZWEK-HWRJJQNZSA-N CC(CCC1CCCCC1)CCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 OC(CCC1CCCCC1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 O=C(C=Cc1ccccc1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12 c/C=C\C(=O)OC;CC(=O)O;cO;CO;CC=C(C)C IMPPAT3_PHYID014594 CID_101211343 Guavanoic acid guavanoic acid CID_101211343 ZINC000095911824 CC(=O)O[C@@]1(C)CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O CC=O)O[C@@]C)CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C32H50O6/c1-18-24-20-9-10-23-28(5)17-21(34)25(35)27(3,4)22(28)11-12-30(23,7)29(20,6)13-15-32(24,26(36)37)16-14-31(18,8)38-19(2)33/h9,18,21-25,34-35H,10-17H2,1-8H3,(H,36,37)/t18-,21-,22+,23-,24+,25+,28+,29-,30-,31+,32-/m1/s1 MJTXEUZBYBMCSL-CYHUXCCFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID014595 CID_10315050 Hexahydroxydiphenic acid hexahydroxydiphenic acid CID_10315050 ZINC000015274414 SCHEMBL674849 OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O OC=O)cccO)ccc6cccccc6O))O))O)))C=O)O)))))O))O InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24) MFTSECOLKFLUSD-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cC(=O)O;cO IMPPAT3_PHYID014596 CID_102572108 Ilelatifol D ilelatifol d CID_102572108 C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1(C)C)O)OC3=O C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]C=C[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))OC5=O InChI=1S/C30H46O4/c1-17-8-12-29-15-14-28(7)27(6)11-9-20-25(3,4)23(32)19(31)16-26(20,5)21(27)10-13-30(28,34-24(29)33)22(29)18(17)2/h10,13,17-23,31-32H,8-9,11-12,14-16H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,26+,27-,28+,29+,30+/m1/s1 MFKDWUVVBCMPAJ-QKVAXZNZSA-N CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23 COC(=O)C;CC=CC;CO IMPPAT3_PHYID014597 CID_11700083 Jacoumaric acid jacoumaric acid CID_11700083 SCHEMBL13487369 MolPort-039-338-803 O=C(O[C@H]1[C@H](O)C[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O O=CO[C@H][C@H]O)C[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6))O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1 FEVUQLLYZLSRLB-HEIPXHRQSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C/C(=O)OC;CC(=O)O;CO;cO;CC=C(C)C IMPPAT3_PHYID014598 CID_3604942 Obtusinin obtusinin CID_3604942 CHEMBL1574904 MolPort-001-683-951 COc1cc2ccc(=O)oc2cc1OCC(C(O)(C)C)O COcccccc=O)oc6cc%10OCCCO)C)C))O InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3 WXTWDABXJFQNRI-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc;CO IMPPAT3_PHYID014599 CID_10558 2-Methyl-1-propanethiol 2-methyl-propane-1-thiol CID_10558 ZINC000005008005 9H070UFP2X SCHEMBL7015 MolPort-003-925-949 SCC(C)C SCCC)C InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 BDFAOUQQXJIZDG-UHFFFAOYSA-N CS IMPPAT3_PHYID014600 CID_11126 2-Methylthiophene 2-methyl-thiophene CID_11126 CHEBI:141567 ZINC000002034789 7115JAP77A SCHEMBL17873 MolPort-019-346-351 Cc1cccs1 Cccccs5 InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 XQQBUAPQHNYYRS-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID014601 CID_11989 2-(Methylthio)benzothiazole 2-methyl-thio-benzothiazole CID_11989 CHEMBL1303065 CHEBI:1217 ZINC000000156707 2748L341KY SCHEMBL316415 MolPort-000-368-862 CSc1nc2c(s1)cccc2 CScnccs5)cccc6 InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 UTBVIMLZIRIFFR-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2SCNC2C1 c1ccc2scnc2c1 cSC;cnc;csc IMPPAT3_PHYID014602 CID_12024 3-Methylthiophene 3-methyl-thiophene CID_12024 CHEBI:89007 ZINC000001692445 FK9ID0X5QV SCHEMBL45372 MolPort-019-877-432 Cc1cscc1 Cccscc5 InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 QENGPZGAWFQWCZ-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID014603 CID_560126 6-Mercapto-1-hexanol 6-mercapto-hexan-1-ol CID_560126 ZINC000004501369 SCHEMBL36563 MolPort-003-933-235 OCCCCCCS OCCCCCCS InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 UGZAJZLUKVKCBM-UHFFFAOYSA-N CO;CS IMPPAT3_PHYID014604 CID_568152 5-Ethoxythiazole 5-ethoxy-thiazole CID_568152 SCHEMBL11579261 CCOc1cncs1 CCOccncs5 InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3 CAYSHAOATVWHSR-UHFFFAOYSA-N C1CCCC1 C1CSCN1 c1cscn1 cOC;cnc;csc IMPPAT3_PHYID014605 CID_564610 p-Menth-1(7)-en-9-ol p-menth-1(7)-en-9-ol CID_564610 SCHEMBL17785063 OCC(C1CCC(=C)CC1)C OCCCCCC=C)CC6))))))C InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h9-11H,1,3-7H2,2H3 HXSUWRNHJVTUAL-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID014606 CID_4075149 3-Methyl-4-octanone 3-methyl-4-octanone CID_4075149 SCHEMBL106298 MolPort-001-794-549 CCCCC(=O)C(CC)C CCCCC=O)CCC))C InChI=1S/C9H18O/c1-4-6-7-9(10)8(3)5-2/h8H,4-7H2,1-3H3 NXTOCVYXABBSGX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID014607 CID_11519 3-Methylheptane 3-methyl heptane|3-Methylheptane CID_11519 CHEBI:89985 Z4R1WI6C0R SCHEMBL55575 MolPort-001-770-800 CCCCC(CC)C CCCCCCC))C InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3 LAIUFBWHERIJIH-UHFFFAOYSA-N IMPPAT3_PHYID014608 CID_26839 2,2,4-Trimethylheptane 2,2,4-trimethyl heptane CID_26839 SCHEMBL597865 MolPort-047-400-888 CCCC(CC(C)(C)C)C CCCCCCC)C)C)))C InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3 IIYGOARYARWJBO-UHFFFAOYSA-N IMPPAT3_PHYID014609 CID_20859 1,1-Dimethoxypropane 1,1-dimethoxypropane CID_20859 ZINC000002037629 SCHEMBL26030 MolPort-006-116-427 CCC(OC)OC CCCOC))OC InChI=1S/C5H12O2/c1-4-5(6-2)7-3/h5H,4H2,1-3H3 UIOXNNAWANDJCZ-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID014610 CID_7301 2-Methyltetrahydrofuran 2-methyltetrahydrofuran CID_7301 CHEMBL1580503 FCD0VD8ALF SCHEMBL18035 MolPort-001-786-550 CC1CCCO1 CCCCCO5 InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 JWUJQDFVADABEY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC IMPPAT3_PHYID014611 CID_529885 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol 2-hydroxy-1,8-cineole CID_529885 SCHEMBL10775101 OC1CC2CCC1(C)OC2(C)C OCCCCCC6C)OC6C)C InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3 YVCUGZBVCHODNB-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1CC2CCC1CO2 CO;COC IMPPAT3_PHYID014612 CID_12531 Tetradecyl acetate tetradecyl acetate CID_12531 CHEMBL2228462 ZINC000059725258 G9O55CT350 SCHEMBL506542 MolPort-006-112-195 CCCCCCCCCCCCCCOC(=O)C CCCCCCCCCCCCCCOC=O)C InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3 IOUUIFSIQMVYKP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014613 CID_17942 2-Methylnon-2-en-4-one 2-methyl-2-nonen-4-one CID_17942 ZINC000031622892 SCHEMBL454224 CCCCCC(=O)C=C(C)C CCCCCC=O)C=CC)C InChI=1S/C10H18O/c1-4-5-6-7-10(11)8-9(2)3/h8H,4-7H2,1-3H3 LVVHLEIGMGTYJL-UHFFFAOYSA-N CC(=O)C=C(C)C IMPPAT3_PHYID014614 CID_521348 3-Mercapto-1-hexanol 3-mercaptohexanol CID_521348 CHEBI:77690 U3TIX8Z92N SCHEMBL113617 MolPort-006-390-375 CCCC(CCO)S CCCCCCO)))S InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 TYZFMFVWHZKYSE-UHFFFAOYSA-N CO;CS IMPPAT3_PHYID014615 CID_31236 2-Phenoxyethanol phenoxyethanol CID_31236 CHEMBL1229846 CHEBI:64275 ZINC000001577061 HIE492ZZ3T SCHEMBL15708 MolPort-001-768-719 OCCOc1ccccc1 OCCOcccccc6 InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID014616 CID_518810 3-Mercaptohexyl acetate 3-mercaptohexyl acetate CID_518810 CHEBI:77818 2N346IQC0M SCHEMBL112254 MolPort-001-769-334 CCCC(CCOC(=O)C)S CCCCCCOC=O)C)))))S InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 JUCARGIKESIVLB-UHFFFAOYSA-N COC(C)=O;CS IMPPAT3_PHYID014617 CID_7005 1-Naphthol 1-naphthalenol CID_7005 CHEMBL122617 CHEBI:10319 ZINC000004292977 2A71EAQ389 SCHEMBL3416 MolPort-000-872-002 Oc1cccc2c1cccc2 Occcccc6cccc6 InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H KJCVRFUGPWSIIH-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cO IMPPAT3_PHYID014618 CID_565677 1,2,3,4,4a,5,6,8a-Octahydro-naphthalene 1,2,3,4,4a,5,6,8a-octahydronaphthalene CID_565677 SCHEMBL726263 C1CCC2C(C1)C=CCC2 CCCCCC6)C=CCC6 InChI=1S/C10H16/c1-2-6-10-8-4-3-7-9(10)5-1/h1,5,9-10H,2-4,6-8H2 FYHNWJNOEQBNGO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=CC IMPPAT3_PHYID014619 CID_22035261 1,2,4a,5,6,8a-Hexahydronaphthalene 1,2,4a,5,6,8a-hexahydronaphthalene CID_22035261 SCHEMBL5962534 C1=CC2C(CC1)C=CCC2 C=CCCCC6))C=CCC6 InChI=1S/C10H14/c1-2-6-10-8-4-3-7-9(10)5-1/h1,4-5,8-10H,2-3,6-7H2 OVTOUIPTRRPHCA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=CC IMPPAT3_PHYID014620 CID_8404 1,2,3,4-Tetrahydronaphthalene 1,2,3,4-tetrahydronaphthalene CID_8404 CHEMBL1575635 CHEBI:35008 ZINC000008437660 FT6XMI58YQ SCHEMBL8355 MolPort-003-925-014 C1CCc2c(C1)cccc2 CCCccC6)cccc6 InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 CXWXQJXEFPUFDZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID014621 CID_12343165 1H-Cyclopropa[a]naphthalene 1h-cyclopropa[a]naphthalene CID_12343165 SCHEMBL2535555 c1ccc2c(c1)ccc1c2C1 cccccc6)cccc6C3 InChI=1S/C11H8/c1-2-4-10-8(3-1)5-6-9-7-11(9)10/h1-6H,7H2 ZITVKGIRQCDOSX-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 c1ccc2c3c(ccc2c1)C3 IMPPAT3_PHYID014622 CID_118325754 12-Oxabicyclo[9.1.0]dodeca-3,7-diene 12-oxabicyclo[9.1.0]dodeca-3,7-diene|12-oxabicyclo[9.1.0]dodeca-3,7-diene c CID_118325754 SCHEMBL17027683 C1C/C=C\CC2C(CC/C=C\1)O2 CC/C=C\CCCCC/C=C\%11))))O3 InChI=1S/C11H16O/c1-2-4-6-8-10-11(12-10)9-7-5-3-1/h2,4-5,7,10-11H,1,3,6,8-9H2/b4-2-,7-5- UXIDQHJXTXQPNK-ILNZVKDWSA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CC=CCC1 C/C=C\C;CC1OC1C IMPPAT3_PHYID014623 CID_594448 7-Methylquinolin-8-ol 8-quinolinol, 7-methyl CID_594448 ZINC000001233329 SCHEMBL623096 MolPort-002-083-778 Cc1ccc2c(c1O)nccc2 Ccccccc6O))nccc6 InChI=1S/C10H9NO/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3 LUOZEWPJSYBORW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc;cO IMPPAT3_PHYID014624 CID_18365522 2,6,10-Dodecatrien-1-ol 2,6,10-dodecatrien-1-ol CID_18365522 SCHEMBL5410991 C/C=C/CC/C=C/CC/C=C/CO C/C=C/CC/C=C/CC/C=C/CO InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-3,6-7,10-11,13H,4-5,8-9,12H2,1H3/b3-2+,7-6+,11-10+ VCLWSWMAOCDYJR-DJWHJZFYSA-N C/C=C/C;CO IMPPAT3_PHYID014625 CID_134821274 CC=Cccc=cccc=cccc=cco 2,6,10,14-hexadecatetraen-1-ol CID_134821274 CC=CCCC=CCCC=CCCC=CCO CC=CCCC=CCCC=CCCC=CCO InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-3,6-7,10-11,14-15,17H,4-5,8-9,12-13,16H2,1H3 FQCPIVQMUJDDQN-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID014626 CID_70705 6-Heptenoic acid 6-heptenoic acid CID_70705 CHEBI:38363 ZINC000001563484 TZY1TN97UH SCHEMBL335817 MolPort-003-930-815 C=CCCCCC(=O)O C=CCCCCC=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9) RWNJOXUVHRXHSD-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID014627 CID_91700516 Cyclopentane, 1,2-dimethyl-3-methylene-, trans- cyclopentane,1,2-dimethyl-3-methylene,trans CID_91700516 C[C@@H]1CCC(=C)[C@H]1C C[C@@H]CCC=C)[C@H]5C InChI=1S/C8H14/c1-6-4-5-7(2)8(6)3/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1 SITNPFCTAOJHRR-HTQZYQBOSA-N CC1CCCC1 CC1CCCC1 C=C1CCCC1 C=C(C)C IMPPAT3_PHYID014628 CID_5368778 (3E)-3-Ethylidene-1-cycloheptene 3-ethylidenecycloheptene CID_5368778 C/C=C/1\CCCCC=C1 C/C=C\CCCCC=C\7 InChI=1S/C9H14/c1-2-9-7-5-3-4-6-8-9/h2,5,7H,3-4,6,8H2,1H3/b9-2- SYIBJHROSBOWGC-MBXJOHMKSA-N CC1CCCCCC1 CC1CCCCCC1 C=C1C=CCCCC1 CC=C/C(=C/C)C IMPPAT3_PHYID014629 CID_11605 1,3-Cyclohexadiene 1,3-cyclohexadiene CID_11605 CHEBI:37610 ZINC000050878212 JV5W0EG5BP SCHEMBL21859 MolPort-001-783-381 C1CC=CC=C1 CCC=CC=C6 InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 MGNZXYYWBUKAII-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C1=CCCC=C1 IMPPAT3_PHYID014630 CID_129829942 4,7-Methanoazulene 4,7-methanoazulene CID_129829942 SCHEMBL15261635 c1cc2-c(c1)cc1Cc2cc1 ccc-cc5)ccCc6cc5 InChI=1S/C11H8/c1-2-9-6-8-4-5-10(7-8)11(9)3-1/h1-6H,7H2 MUXWALMJUFGNDY-UHFFFAOYSA-N C1CC2CC3CCC(C3)C2C1 C1CC2CC3CCC(C3)C2C1 C1=CC2=CC3=CC=C(C3)C2=C1 C1=CC2=C3C=CC(=CC2=C1)C3 IMPPAT3_PHYID014631 CID_129848326 Bicyclo[7.2.0]undec-4-ene bicyclo[7.2.0]undec-4-ene CID_129848326 SCHEMBL2831616 C\1=C\CCC2C(CCC1)CC2 C=C\CCCCCCC/9)))CC4 InChI=1S/C11H18/c1-2-4-6-10-8-9-11(10)7-5-3-1/h1-2,10-11H,3-9H2/b2-1- DTHZPEJKTHPMPF-UPHRSURJSA-N C1CCCC2CCC2CCC1 C1CCCC2CCC2CCC1 C1=CCCC2CCC2CCC1 C/C=C\C IMPPAT3_PHYID014632 CID_9265 Cycloheptane cycloheptane CID_9265 CHEMBL453194 ZINC000044307996 VTZ53P34JA SCHEMBL8198 C1CCCCCC1 CCCCCCC7 InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 DMEGYFMYUHOHGS-UHFFFAOYSA-N C1CCCCCC1 C1CCCCCC1 C1CCCCCC1 IMPPAT3_PHYID014633 CHEMSPIDER_8889 Bicyclo[4.1.0]heptane bicyclo[4.1.0]heptane C1CCC2C(C1)C2 CCCCCC6)C3 InChI=1S/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2 WPHGSKGZRAQSGP-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1CCC2CC2C1 IMPPAT3_PHYID014634 CID_590780 3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene 1h-indene, 1-ethylideneoctahydro-7a-methyl CID_590780 CC=C1CCC2C1(C)CCCC2 CC=CCCCC5C)CCCC6 InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3 PLNRDADPGQMIIQ-UHFFFAOYSA-N CC1CCC2CCCCC12 CC1CCC2CCCCC12 C=C1CCC2CCCCC12 CC=C(C)C IMPPAT3_PHYID014635 CID_5362886 Z-3-Hexadecen-7-yne z-3-hexadecen-7-yne CID_5362886 CCCCCCCCC#CCC/C=C/CC CCCCCCCCC#CCC/C=C/CC InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-12,14,16H2,1-2H3/b7-5+ KKYRQKLPCNUOOY-FNORWQNLSA-N CC#CC;C/C=C/C IMPPAT3_PHYID014636 CID_21319341 1H-Benzocycloheptene 1h-benzocycloheptene CID_21319341 SCHEMBL226972 C1=CC=C2C(=CC=CC2)C=C1 C=CC=CC=CC=CC6))))C=C7 InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-8H,9H2 ZVCPCZRXWGOICC-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC=C2CC=CC=C2C=C1 C1=CC=C2CC=CC=C2C=C1 IMPPAT3_PHYID014637 CID_138933 1(7)-Bicyclo(5.3.0)decane 1,2,3,4,5,6,7,8-octahydroazulene CID_138933 ZINC000111348711 C1CCC2=C(CC1)CCC2 CCCC=CCC7))CCC5 InChI=1S/C10H16/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H2 ZQLAQUUTBNRDBN-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1CCC2=C(CC1)CCC2 CC(=C(C)C)C IMPPAT3_PHYID014638 CID_71339411 Tetracosa-2,6,10,14,18,22-hexaene 2,6,10,14,18,22-tetracosahexaene CID_71339411 CC=CCCC=CCCC=CCCC=CCCC=CCCC=CC CC=CCCC=CCCC=CCCC=CCCC=CCCC=CC InChI=1S/C24H38/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-6,11-14,19-22H,7-10,15-18,23-24H2,1-2H3 RUNWDIHBXBYUGE-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID014639 CID_5365800 Vinyl crotonate vinyl crotonate CID_5365800 ZINC000001680772 SMC9A01NVS SCHEMBL5529 MolPort-001-786-590 C=COC(=O)/C=C/C C=COC=O)/C=C/C InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3/b5-3+ IYNRVIKPUTZSOR-HWKANZROSA-N C=COC(=O)/C=C/C IMPPAT3_PHYID014640 CID_5358333 3-Octen-5-yne, 2,7-dimethyl-, (E)- 3-octen-5-yne,2,7-dimethyl-,(e)- CID_5358333 ZINC000001765442 CC(/C=C/C#CC(C)C)C CC/C=C/C#CCC)C))))))C InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3/b7-5+ FGLNIYXXYPEICN-FNORWQNLSA-N CC#C/C=C/C IMPPAT3_PHYID014641 CID_5365838 2-Decene, 4-methyl-, (Z)- 2-decene,4-methyl-,(z)- CID_5365838 CCCCCCC(/C=C\C)C CCCCCCC/C=C\C)))C InChI=1S/C11H22/c1-4-6-7-8-10-11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5- ZGAISLUCRDPXPK-UITAMQMPSA-N C/C=C\C IMPPAT3_PHYID014642 CID_5365758 1,5-Dimethyl-1,5-cyclooctadiene 1,5-cyclooctadiene,1,6-dimethyl- CID_5365758 SCHEMBL316206 CC1=CCCC(=CCC1)C CC=CCCC=CCC8)))C InChI=1S/C10H16/c1-9-5-3-7-10(2)8-4-6-9/h5,8H,3-4,6-7H2,1-2H3/b9-5-,10-8- RYOGZVTWMZNTGL-UDRCNDPASA-N C1CCCCCCC1 C1CCCCCCC1 C1=CCCC=CCC1 CC=C(C)C IMPPAT3_PHYID014643 CID_33658 2,5-Diethylphenol 2,5-diethylphenol CID_33658 XQ1WLB600M SCHEMBL593741 CCc1ccc(c(c1)O)CC CCcccccc6)O))CC InChI=1S/C10H14O/c1-3-8-5-6-9(4-2)10(11)7-8/h5-7,11H,3-4H2,1-2H3 AQFCDVGUEQOTAC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID014644 CID_570683 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene|6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene CID_570683 CC1=C(C)CC2C(=CCCC2)C1 CC=CC)CCC=CCCC6))))C6 InChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3 JYPYONFSJRKPQY-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCC=C2C1 CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID014645 CID_589433 Aromadendrene, dehydro- aromadendrene, dehydro- CID_589433 CHEBI:167346 CC1CC=C2C1C1C(C1(C)C)CCC2=C CCCC=CC5CCC3C)C))CCC7=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,10,12-14H,1,5-6,8H2,2-4H3 WILLVGWOOMVDNT-UHFFFAOYSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCC=C12 C=C(C)C(=CC)C IMPPAT3_PHYID014646 CID_585744 Tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl- tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol,4,4-dimethyl-|tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl- CID_585744 OC1CCC23C1(CCC1C3CC1(C)C)CC2 OCCCCC5CCCC6CC4C)C)))))))CC4 InChI=1S/C15H24O/c1-13(2)9-11-10(13)3-5-15-8-7-14(11,15)6-4-12(15)16/h10-12,16H,3-9H2,1-2H3 DFBIFSIVSFAGEV-UHFFFAOYSA-N C1CC23CCC4CCC4C2(C1)CC3 C1CC23CCC4CCC4C2(C1)CC3 C1CC23CCC4CCC4C2(C1)CC3 CO IMPPAT3_PHYID014647 CID_595137 Bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene- bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene|2-isopropyl-5-methyl-9-methylene-bicyclo[4.4.0] dec-1-ene|2-isopropyl -5-methyl-9-methylene bicyclo[4.4.0]dec-1-ene|bicyclo[4.4.0]dec-1-ene,2-isopropyl-5-methyl-9-methylene-|Bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene- CID_595137 SCHEMBL2973018 C=C1CCC2C(=C(CCC2C)C(C)C)C1 C=CCCCC=CCCC6C))))CC)C)))C6 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,12,14H,3,5-9H2,1-2,4H3 FTSINDMZMFBWFS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCC=C2C1 C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID014648 CID_549685 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7alpha-isopropyl-4abeta,8abeta-dimethyl- 2(1h)-naphthalenone,4a,5,6,7,8,8a-hexahydro-7.alpha.-isopropyl-4a.beta.,8a.beta.-dimethyl- CID_549685 O=C1C=CC2(C(C1)(C)CC(CC2)C(C)C)C O=CC=CCCC6)C)CCCC6))CC)C)))))C InChI=1S/C15H24O/c1-11(2)12-5-7-14(3)8-6-13(16)10-15(14,4)9-12/h6,8,11-12H,5,7,9-10H2,1-4H3 ZAASYBLGJDURHX-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC=CC(=O)C IMPPAT3_PHYID014649 CID_561029 Acetic acid, 7-hydroxy-1,3,4,5,6,7-hexahydro-2H-naphthalen-4a-ylmethyl ester (7-hydroxy-1,3,4,5,6,7-hexahydro-4a(2h)-naphthalenyl)methyl acetate CID_561029 CC(=O)OCC12CCCCC2=CC(CC1)O CC=O)OCCCCCCC6=CCCC%10))O InChI=1S/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3 GIZDDYRFNKGZNW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 COC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID014650 CID_5367953 (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal 2,6-octadienal,2,6-dimethyl-8-(tetrahydro-2h-2-pyranyloxy) CID_5367953 SCHEMBL7681236 O=C/C(=C/CC/C(=C/COC1CCCCO1)/C)/C O=C/C=C/CC/C=C/COCCCCCO6)))))))))/C)))))/C InChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3/b13-9+,14-7+ WYXVNCHVXOXVRH-BTLVJFLNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C/C=C(\C)C=O;C/C=C(/C)C;COC(C)OC IMPPAT3_PHYID014651 CID_5362672 6,9,12,15-Docosatetraenoic acid, methyl ester 6,9,12,15-docosatetraenoic acid methyl ester|6,9,12,15-docosatetraenoic acid,methyl ester CID_5362672 CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC=O)OC InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3/b9-8+,12-11+,15-14+,18-17+ ABTUXHHGWUMMDY-ZMDWBYSWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID014652 CID_6452048 2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)- psilotin|Psilotin CID_6452048 ZINC000033833416 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=CC=O)O6)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1 NHQCBCFHSBCPOB-HJIDVSFMSA-N CC1CCCC(C2CCC(CC3CCCCC3)CC2)C1 OC1CCCC(C2CCC(OC3CCCCO3)CC2)O1 O=C1C=CCC(c2ccc(OC3CCCCO3)cc2)O1 CO;cO[C@@H](C)OC;O=C1C=CCCO1 IMPPAT3_PHYID014653 CID_101638563 24beta-Methyl-25-dehydrolophenol 24β-methyl-25-dehydrolophenol CID_101638563 ZINC000255237705 CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C CC=C)[C@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C))))C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,19-21,23-27,30H,1,8-9,11-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,26-,27-,28+,29-/m0/s1 MULAJXDMBJTSQS-DWNVUQAXSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID014654 CID_5281292 Maritimetin maritimetin|Maritimetin CID_5281292 CHEMBL3298066 CHEBI:6694 ZINC000014725429 SCHEMBL6808382 O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O O=C/C=C/cccccc6)O))O))))))/Occ5cccc6O))O InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- PNIFOHGQPKXLJE-SDQBBNPISA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1C(=Cc2ccccc2)Oc2ccccc21 c/C=C1\OccC1=O;cO IMPPAT3_PHYID014655 CID_13803637 Isomedicarpin 9-hydroxy-3-methoxypterocarpan CID_13803637 SCHEMBL12912390 COc1ccc2c(c1)OCC1C2Oc2c1ccc(c2)O COcccccc6)OCCC6Occ5cccc6)O InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3 YHZDBBUEVZEOIY-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC;cO IMPPAT3_PHYID014656 CID_21725981 O-Acetylquinovic acid acetylquinovaic acid CID_21725981 FDV74G948Z CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C(=O)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O)))))C=O)O)))))))C)))))C InChI=1S/C32H48O6/c1-18-10-15-31(26(34)35)16-17-32(27(36)37)21(25(31)19(18)2)8-9-23-29(6)13-12-24(38-20(3)33)28(4,5)22(29)11-14-30(23,32)7/h8,18-19,22-25H,9-17H2,1-7H3,(H,34,35)(H,36,37)/t18-,19+,22+,23-,24+,25+,29+,30-,31+,32-/m1/s1 HHCKJOUTBSMSAY-DPZQDLBJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC(=O)OC;CC=C(C)C IMPPAT3_PHYID014657 CID_53297436 Braxin C aquilide a|aquilide-a CID_53297436 CHEBI:82527 OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)C3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C[C@H]C=O)C5[C@]CC=C9)C))CC3)))C)O))))C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 GPHSJPVUEZFIDE-VGFVQWJBSA-N CC1CCC2(CC3CCCCC3)CCC3(CC3)CC12 OC1CCC2(OC3CCCCO3)CCC3(CC3)CC12 O=C1CCC2(OC3CCCCO3)C=CC3(CC3)CC12 CO;CO[C@@H](C)OC;CC(=O)C;CC(C)=CC IMPPAT3_PHYID014658 CID_134978 Pterosin F pterosin f|Pterosin F CID_134978 CHEBI:169882 ClCCc1c(C)cc2c(c1C)C(=O)C(C2)C ClCCccC)cccc6C))C=O)CC5)C InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3 DFJCTWMNTSWCRI-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CCl;cC(=O)C IMPPAT3_PHYID014659 CID_135032 Pterosin B benzoate benzoylpterosins CID_135032 O=C(c1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)C(C2)C O=Ccccccc6))))))OCCccC)cccc6C))C=O)CC5)C InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3 CSWMHQNMZCCFDG-UHFFFAOYSA-N CC(CCCC1CCC2CCC(C)C2C1)C1CCCCC1 OC1CCC2CCC(CCOC(O)C3CCCCC3)CC12 O=C(OCCc1ccc2c(c1)C(=O)CC2)c1ccccc1 cC(=O)OC;cC(=O)C IMPPAT3_PHYID014660 CID_5316039 Acetylpterosin C acetylpterosins CID_5316039 CHEBI:168987 CC(=O)OCCc1c(C)cc2c(c1C)C(=O)C(C2O)C CC=O)OCCccC)cccc6C))C=O)CC5O))C InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3 KBPAOKSMUDDOIN-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 COC(C)=O;cC(=O)C;CO IMPPAT3_PHYID014661 CID_5320788 (10R,11R)-Pterosin L (10r,11r)-pterosin l CID_5320788 CHEBI:174475 OCCc1c(C)cc2c(c1C)C(=O)C(C2O)(C)CO OCCccC)cccc6C))C=O)CC5O))C)CO InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3 OOAFRMHKOSBPID-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID014662 CID_5320787 (S)-Pterosin K (s)-pterosin k CID_5320787 ClCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)CO ClCCccC)cccc6C))C=O)CC5)C)CO InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3 PIZARWYEACWLJN-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CCl;CO;cC(=O)C IMPPAT3_PHYID014663 CID_21670079 Pterosin D 3-O-glucoside 10-o-beta-d-glucopyranoside-(r)-pterosin d CID_21670079 ZINC000165712190 MolPort-039-052-676 OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C OCCccC)cccc6C))C=O)C[C@@H]5O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)C InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1 WGTDJCXEVHBDAH-UMYDBDEDSA-N CC1CC(CC2CCCCC2)C2CCCCC12 OC1CC(OC2CCCCO2)C2CCCCC12 O=C1CC(OC2CCCCO2)c2ccccc21 CO;cC(=O)C;CO[C@@H](C)OC IMPPAT3_PHYID014664 CID_194148 5-Hydroxypyrrolidin-2-one 5-hydroxypyrrolidin-2-one CID_194148 SCHEMBL1270824 MolPort-023-298-861 OC1CCC(=O)N1 OCCCC=O)N5 InChI=1S/C4H7NO2/c6-3-1-2-4(7)5-3/h3,6H,1-2H2,(H,5,7) WBGWUCXEMSSZJL-UHFFFAOYSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 O=C1CCC(O)N1 IMPPAT3_PHYID014665 CID_179108 Ptelatoside C ptelatoside c CID_179108 C=Cc1ccc(cc1)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O C=Ccccccc6))O[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1 DZMYOBBWRZTUTA-SJCJKJIISA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 cC=C;cO[C@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID014666 CID_169727 Pteroside A pteroside a CID_169727 CHEBI:176016 ZINC000006070299 OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@](C3)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@]C5)C)CO))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1 UTBLUTBCAVVCIO-HPCBLLCTSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID014667 CID_134279 Pteroside B pteroside b CID_134279 CHEMBL4089910 CHEBI:166497 ZINC000006070297 OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@@H]C5)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1 UQYNGSPDPASNLN-BLAIOOKWSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID014668 CID_169728 Pteroside C pteroside c CID_169728 ZINC000006070298 OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H]([C@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@@H][C@H]5O))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1 VKDMMOFAMUXTQZ-AKMQMZFLSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID014669 CID_169738 Pteroside D pteroside d CID_169738 CHEMBL4097388 CHEBI:176018 ZINC000006070296 MolPort-035-706-193 OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)C[C@H]5O))C)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1 TUGWHBZURNWRDG-LNZAMEHWSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID014670 CID_101593493 Pteroside K pteroside k CID_101593493 ClCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O ClCCccC)cccc6C))C=O)[C@]C5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1 JYCHXTVTDKYQOM-HPCBLLCTSA-N CC1C(CCC2CCCCC2)CC2CCCCC21 OC1C(COC2CCCCO2)CC2CCCCC21 O=C1c2ccccc2CC1COC1CCCCO1 CCl;cC(=O)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID014671 CID_148715 Pteroside P pteroside p CID_148715 CHEBI:175971 ZINC000006068807 OC[C@H]1O[C@@H](OCCc2c(CO)cc3c(c2C)C(=O)[C@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCccCO))cccc6C))C=O)[C@H]C5)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18-,19+,20+/m0/s1 MTMPFCKKJBWSKK-CLRHFXFDSA-N CC1CCC2CCC(CCCC3CCCCC3)CC12 OC1CCC2CCC(CCOC3CCCCO3)CC12 O=C1CCc2ccc(CCOC3CCCCO3)cc21 CO;CO[C@@H](C)OC;cC(=O)C IMPPAT3_PHYID014672 CID_148588 (R)-2,4,6-Trimethyl-3-oxo-2,3-Dihydro-1H-indene-5-acetic acid pterosin e CID_148588 OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C OC=O)CccC)cccc6C))C=O)[C@@H]C5)C InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1 UYEZJDNVWNIIKS-MRVPVSSYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CC(=O)O;cC(=O)C IMPPAT3_PHYID014673 CID_148710 Pterosin N pterosin n CID_148710 OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)O OCCccC)cccc6C))C=O)CC5)C)O InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3 FQLXILLXEWJGFO-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID014674 CID_102004466 (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol creticoside c CID_102004466 ZINC000252498631 MolPort-039-052-545 OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(C[C@H]3O)C[C@@]4(C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CCC)C)[C@@H][C@]C6)C)[C@@H]CC[C@H]C[C@@]6C[C@H]%10O)))C[C@@]5C)O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+/m0/s1 RGKNTHMUHXNDHJ-LDZVEOMASA-N C1CCC(CC2CCC3CCC45CCC(CCC4C3C2)C5)CC1 C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1 C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID014675 CID_102239679 Creticoside E creticoside e CID_102239679 ZINC000255201922 OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(C[C@H]3O)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CCC)C)[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6C[C@H]%10O)))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H42O8/c1-12-13-5-6-17-25(4)9-14(33-23-20(31)19(30)18(29)16(11-27)34-23)8-24(2,3)21(25)15(28)10-26(17,7-13)22(12)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+/m1/s1 CFDAEDZLKXQHSQ-RNUQGVEPSA-N CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3 CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 CO;CO[C@@H](C)OC;C=C(C)C IMPPAT3_PHYID014676 CID_5367535 4-Hepten-1-ol hept-4-en-1-ol CID_5367535 ZINC000005447645 SCHEMBL295928 OCCC/C=C/CC OCCC/C=C/CC InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+ CUKAXHVLXKIPKF-ONEGZZNKSA-N CO;C/C=C/C IMPPAT3_PHYID014677 CID_61370 4-Hexen-1-ol, (4Z)- hex-4-en-1-ol CID_61370 MolPort-019-906-170 CC=CCCCO CC=CCCCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3 VTIODUHBZHNXFP-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID014678 CID_26112861 Pterokaurene L3 pterokaurene l3|Pterokaurene L3 CID_26112861 ZINC000014486013 C=C1C[C@@]23C[C@H]1CC[C@@]3(O)[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C C=CC[C@]C[C@H]5CC[C@@]6O)[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C InChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17-,18-,19-,20-/m1/s1 GQFVICMVZLJUEP-ABWGISGVSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CO;CC(=O)O IMPPAT3_PHYID014679 CID_5320782 (10S,11S)-Pterosin C pterosin c CID_5320782 CHEBI:172475 OCCc1c(C)cc2c(c1C)C(=O)C(C2O)C OCCccC)cccc6C))C=O)CC5O))C InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3 QQPCNRKHGFIVLH-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 CO;cC(=O)C IMPPAT3_PHYID014680 CID_5281727 Pterostilbene pterostilbene|Pterostilbene|trans-pterostilbene CID_5281727 CHEMBL83527 CHEBI:8630 ZINC000000899213 26R60S6A5I SCHEMBL20063 MolPort-000-881-877 COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC COccc/C=C/cccccc6))O)))))))ccc6)OC InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ VLEUZFDZJKSGMX-ONEGZZNKSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c;cO IMPPAT3_PHYID014681 CID_1715306 Pterocarpin pterocarpine|pterocarpin CID_1715306 CHEMBL242128 ZINC000002048856 NZ7T2XO0S1 SCHEMBL1248055 COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 COcccccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5 InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1 YLZYAUCOYZKLMA-SJCJKPOMSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC;c1cOCO1 IMPPAT3_PHYID014682 CID_101795 Homopterocarpin homopterocarpin CID_101795 CHEMBL396671 CHEBI:114197 ZINC000002145015 SCHEMBL12810803 MolPort-003-665-707 COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)OC COcccccc6)OC[C@@H][C@H]6Occ5cccc6)OC InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1 VPGIGLKLCFOWDN-YOEHRIQHSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC IMPPAT3_PHYID014683 CID_246331 Santalin santalin CID_246331 CHEMBL1995638 ZINC000001689534 T5O6XK6L55 COc1c(O)cc2c(c1O)C(=O)C1=C(C2=O)CCCC1 COccO)cccc6O))C=O)C=CC6=O))CCCC6 InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3 KZHZAOMCJXXGII-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1C2=C(CCCC2)C(=O)c2ccccc21 cOC;cO;CC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID014684 CID_9926336 Santal santal CID_9926336 CHEBI:174860 SCHEMBL2313317 COc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O COcccO)ccc6)occc6=O))cccccc6)O))O InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 OEYQBKYISMRWQB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID014685 CID_44260113 Pterofuran pterofuran|Pterofuran CID_44260113 ZINC000014511146 COc1c(ccc(c1O)OC)c1cc2c(o1)cc(cc2)O COcccccc6O))OC)))))cccco5)cccc6))O InChI=1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3 SZLVYQBMJHIYGI-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;cO;coc IMPPAT3_PHYID014686 CID_44257385 Macrocarposide macrocarposide|Macrocarposide CID_44257385 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)C(CO2)c1ccc(cc1O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)CCO6))cccccc6O)))O InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2/t9?,13?,17-,19+,20?,21+/m1/s1 CGRZFWSCUINYCK-YACAPDLPSA-N CC1C(C2CCCCC2)CCC2CCC(C3CCCCC3)CC21 OC1C(C2CCCCC2)COC2CCC(C3CCCCO3)CC21 O=C1c2cc(C3CCCCO3)ccc2OCC1c1ccccc1 CO;COC;cO;cC(=O)C;cOC IMPPAT3_PHYID014687 CID_15506 Butylcyclohexane n-butylcyclohexane CID_15506 CHEMBL192820 ZINC000001586760 SCHEMBL72010 CCCCC1CCCCC1 CCCCCCCCCC6 InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3 GGBJHURWWWLEQH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID014688 CID_102459 3,7,11,15-Tetramethylhexadecan-1-ol dihydrophytol CID_102459 CHEMBL4206760 SCHEMBL95738 MolPort-006-112-217 OCCC(CCCC(CCCC(CCCC(C)C)C)C)C OCCCCCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3 AJAKLDUGVSKVDG-UHFFFAOYSA-N CO IMPPAT3_PHYID014689 CID_74128 2-Naphthalenemethanol 2-naphthalenemethanol CID_74128 CHEMBL150445 CHEBI:27615 ZINC000000968147 SCHEMBL94384 MolPort-001-785-979 OCc1ccc2c(c1)cccc2 OCcccccc6)cccc6 InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 MFGWMAAZYZSWMY-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 CO IMPPAT3_PHYID014690 CID_6857536 Androstane androstane CID_6857536 CHEBI:35509 SCHEMBL157802 C[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C C[C@]CCCCC6CC[C@@H][C@@H]%10CC[C@][C@H]6CCC5))))C InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1 QZLYKIGBANMMBK-FZFXZXLVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 IMPPAT3_PHYID014691 CID_12546953 1,4-Dimethyl-2-(3-methylbenzyl)benzene 2,3,5-trimethyldiphenylmethane CID_12546953 SCHEMBL8094710 Cc1cccc(c1)Cc1cc(C)ccc1C Ccccccc6)CcccC)ccc6C InChI=1S/C16H18/c1-12-5-4-6-15(9-12)11-16-10-13(2)7-8-14(16)3/h4-10H,11H2,1-3H3 YTJPRANBPZEJJR-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 IMPPAT3_PHYID014692 CID_19820129 2-Allyl-5-t-butylhydroquinone 2-allyl-5-t-butylhydroquinone CID_19820129 SCHEMBL9638122 C=CCc1cc(O)c(cc1O)C(C)(C)C C=CCcccO)ccc6O)))CC)C)C InChI=1S/C13H18O2/c1-5-6-9-7-12(15)10(8-11(9)14)13(2,3)4/h5,7-8,14-15H,1,6H2,2-4H3 FXHOYVABGHDKCB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO IMPPAT3_PHYID014693 CID_17299 9-Methylfluorene 9-methyl-fluorene CID_17299 ZINC000001459890 95M10BKB07 SCHEMBL40599 MolPort-001-759-756 CC1c2ccccc2-c2c1cccc2 CCcccccc6-cc9cccc6 InChI=1S/C14H12/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-10H,1H3 ZVEJRZRAUYJYCO-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)CC1CCCCC12 c1ccc2c(c1)Cc1ccccc1-2 IMPPAT3_PHYID014694 CID_134369 Marsupsin carpusin|marsupsin|carpusin|Marsupsin CID_134369 CHEMBL512396 CHEBI:66680 SCHEMBL4688877 COc1cc(O)cc2c1C(=O)C(O2)(O)Cc1ccc(cc1)O COcccO)ccc6C=O)CO5)O)Ccccccc6))O InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3 IQTGAKWQIFFPQX-UHFFFAOYSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1c2ccccc2OC1Cc1ccccc1 cOC;cO;CC1(O)OccC1=O IMPPAT3_PHYID014695 CID_133775 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one pterosupin|Pterosupin CID_133775 SCHEMBL599068 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc(c1O)C(=O)CC(c1ccc(cc1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)CCcccccc6))O)))))O InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-12(24)6-5-11(17(16)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,18-25,27-30H,7-8H2/t13?,15-,18-,19+,20-,21+/m1/s1 PXLWOFBAEVGBOA-VSTWLLMASA-N CC(CCC1CCCCC1)C1CCCC(C2CCCCC2)C1 OC(CCC1CCCCC1)C1CCCC(C2CCCCO2)C1 O=C(CCc1ccccc1)c1cccc(C2CCCCO2)c1 CO;COC;cO;cC(C)=O IMPPAT3_PHYID014696 CID_185124 4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]phenol propterol|Propterol CID_185124 SCHEMBL7166607 OC(Cc1ccc(cc1)O)Cc1ccc(cc1)O OCCcccccc6))O))))))Ccccccc6))O InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2 CJJQLHLEWQGHMJ-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 c1ccc(CCCc2ccccc2)cc1 CO;cO IMPPAT3_PHYID014697 CHEMSPIDER_10306372 Propterol-b propterol-b|propterol b|Propterol B Oc1ccc(cc1)CC(Cc1ccc(cc1O)O)O Occcccc6))CCCcccccc6O)))O))))))O InChI=1S/C15H16O4/c16-12-4-1-10(2-5-12)7-14(18)8-11-3-6-13(17)9-15(11)19/h1-6,9,14,16-19H,7-8H2 HBFNWMJHTGIQRB-UHFFFAOYSA-N C1CCC(CCCC2CCCCC2)CC1 C1CCC(CCCC2CCCCC2)CC1 c1ccc(CCCc2ccccc2)cc1 cO;CO IMPPAT3_PHYID014698 CID_6437266 Ebanol marsupol CID_6437266 SCHEMBL1773345 CC(C(/C=C\C1CC=C(C1(C)C)C)C)O CCC/C=C\CCC=CC5C)C))C)))))))C))O InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3/b8-6- RNLHVODSMDJCBR-VURMDHGXSA-N C1CCCC1 C1CCCC1 C1=CCCC1 C/C=C\C;CC=C(C)C;CO IMPPAT3_PHYID014699 CID_44257328 7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside 7-hydroxy 5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside|7-hydroxy-5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside CID_44257328 COc1cc(O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c(c2c1c(=O)c(co2)c1ccc(cc1)OC)C COcccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)cco6))cccccc6))OC))))))))))C InChI=1S/C24H26O9/c1-11-16(33-24-22(28)21(27)19(25)12(2)32-24)9-17(30-4)18-20(26)15(10-31-23(11)18)13-5-7-14(29-3)8-6-13/h5-10,12,19,21-22,24-25,27-28H,1-4H3/t12?,19-,21-,22?,24-/m0/s1 FBUPXHQDNXCVLC-XMUKAOGYSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 cOC;cO[C@@H](C)OC;CO;c=O;coc IMPPAT3_PHYID014700 CID_5490179 Santalin A santalin a|Santalin A CID_5490179 COc1cc(O)ccc1c1c(Cc2ccc(c(c2)O)O)c2oc3cc(O)c(cc3cc2c2c1cc(OC)c(=O)c2OC)O COcccO)ccc6ccCcccccc6)O))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))O InChI=1S/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-38H,8H2,1-3H3 WPNYFKJDYXQIGA-UHFFFAOYSA-N CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1 O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 cOC;cO;c=O;coc IMPPAT3_PHYID014701 CID_5490285 9,10-Dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-dimethoxybenzo[a]xanthen-2-one santalin b|Santalin B CID_5490285 COc1cc(O)ccc1c1c(Cc2ccc(c(c2)OC)O)c2oc3cc(O)c(cc3cc2c2c1cc(OC)c(=O)c2OC)O COcccO)ccc6ccCcccccc6)OC)))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))O InChI=1S/C34H28O10/c1-40-27-13-18(35)6-7-19(27)30-20-14-29(42-3)32(39)34(43-4)31(20)22-11-17-12-24(37)25(38)15-26(17)44-33(22)21(30)9-16-5-8-23(36)28(10-16)41-2/h5-8,10-15,35-38H,9H2,1-4H3 WLDGLUYONPYMAV-UHFFFAOYSA-N CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1 OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1 O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1 cOC;cO;c=O;coc IMPPAT3_PHYID014702 CID_102090423 Pterocarpdiolone pterocarpdiolone|Pterocarpdiolone CID_102090423 ZINC000015207847 O=C1C[C@@](C)(O)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C O=CC[C@@]C)O)[C@H][C@@]C6)C)CC[C@H]C6)CO)C)C InChI=1S/C15H26O3/c1-13(2,17)10-5-6-14(3)8-11(16)9-15(4,18)12(14)7-10/h10,12,17-18H,5-9H2,1-4H3/t10-,12-,14+,15-/m1/s1 NBAJBZOIIQJWIG-WAZAZEMKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1CCC2CCCCC2C1 CC(=O)C;CO IMPPAT3_PHYID014703 CID_14829106 O-Acetyloleanolic aldehyde acetyloleanolaldehyde|acetyloleanolic aldehyde CID_14829106 CHEMBL487609 ZINC000045496890 O=C[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C O=C[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C)))))))))))))))))C)C InChI=1S/C32H50O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,20,23-26H,10-19H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1 UPACPHKOSSOYIY-NEIIXNPVSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC=O;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID014704 CAS_52801-06-6 Isopterocarpolone (5r,7r,10s)-isopterocarpolone|isopterocarpolone|isopterocarpolone|Isopterocarpolone O=C1C=C(C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C O=CC=CC)[C@H][C@@]C6)C)CC[C@H]C6)CO)C)C InChI=1S/C15H24O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7,11,13,17H,5-6,8-9H2,1-4H3/t11-,13+,15+/m1/s1 FHYDKOXNQTYJEV-ZLDLUXBVSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID014705 CID_12305098 Lup-20(29)-ene lup-(20)29-ene|lup-20(29)-ene|Lup-20(29)-ene CID_12305098 ZINC000095871197 SCHEMBL3664196 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C InChI=1S/C30H50/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1 CMMUMPUVMQKMLU-VIUFNMEASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C=C(C)C IMPPAT3_PHYID014706 CAS_61448-03-1 Lup-20(29)-en-2alpha,3beta-diol lup-20(29)-en-2alpha,3beta-diol CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 OESLKRXCBRUCJZ-BUXXFNAFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID014707 CHEMSPIDER_21376797 3-Ketooleanane 3-ketooleanane|3-ketooleanane O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,27-,28+,29-,30-/m1/s1 VMCQTVSSRUGULX-GGJCZWKKSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C IMPPAT3_PHYID014708 CID_21577284 Hookeroside A hookeroside a CID_21577284 CHEMBL505479 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O)))))))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 JDUQDAUPICIAJC-OIMZSCKJSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCC(CC7CCCCC7)CC6)C5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCCCO7)CO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCCCO7)CO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](OC)C IMPPAT3_PHYID014709 CID_21577285 Hookeroside B hookeroside b CID_21577285 CHEMBL444815 OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1 REHKXYHSPOHRPZ-JKMXVPEOSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)C5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID014710 CID_90657201 Kaempferide 7-glucoside kaempferide-7-o-glucoside CID_90657201 ZINC000059732983 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1 XJQKYCNSLNPXDD-XMHBHJPISA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID014711 CID_12443009 Sterculynic acid 8,9-methyleneoctadec-8-en-17-ynoic acid CID_12443009 CHEBI:26757 ZINC000014715605 C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O C#CCCCCCCCC=CC3)CCCCCCC=O)O InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21) CUWBJXSLCSBCIA-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 C#CC;CC1=C(C)C1;CC(=O)O IMPPAT3_PHYID014712 CID_5748205 Pueraria glycoside pueraria glycoside|pueraria glycosides CID_5748205 ZINC000038175116 M7KVR1LSN0 SCHEMBL2399617 MolPort-008-155-941 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6)O))O InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1 GARZMRVWLORUSR-VPRICQMDSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID014713 CID_44257531 Puerarol puerarol CID_44257531 ZINC000014683152 C/C(=C\Cc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)/CCC=C(C)C C/C=C\Ccccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))/CCC=CC)C InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+ CGMGCGYLRFAMQF-VIZOYTHASA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 C/C=C(\C)C;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID014714 CID_14335979 Cantoniensistriol cantoniensistriol CID_14335979 ZINC000034275568 O[C@@H]1[C@H](O)C(C)(C)C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C O[C@@H][C@H]O)CC)C)C[C@@H][C@@]6C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C30H50O3/c1-25(2)17-19-18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,8)29(18,7)16-15-27(19,5)24(33)23(25)32/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 KHUOEBOCRCJBCG-HGLJOERNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID014715 CID_14335983 Kadzusapogenol A kudzusapogenol a CID_14335983 ZINC000140053267 OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O OC[C@@]C)C[C@H]C=CC[C@H][C@@][C@]6C)CC[C@]%10[C@@H][C@@H]%14O))O))C)))))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O InChI=1S/C30H50O5/c1-25(16-31)15-19-18-7-8-21-27(3)11-10-22(33)28(4,17-32)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)24(35)23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1 TVXOVTFPCNWYNK-WBTRRIRNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID014716 CID_12442850 Kudzusapogenol C kudzusapogenol c CID_12442850 ZINC000027706981 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H]C6)O))C)C))))C)))))))))C)))))C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)17-24(25)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,26-,27-,28+,29+,30+/m0/s1 URRZRRQMNMZIAP-FMGQVEPTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID014717 CID_14504258 Puerarin apioside Puerarin apioside CID_14504258 OCC1(O)COC(C1O)OCC1OC(C(C(C1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O OCCO)COCC5O))OCCOCCCC6O))O))O))ccO)cccc6occc6=O))cccccc6))O InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2 ZBXWGKPUSLRPHX-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C(C3CCCC(CCC4CCCC4)C3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCO4)O3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCO4)O3)cccc12 CO;COC(OC)C;cO;COC;coc;c=O IMPPAT3_PHYID014718 CID_44257344 Kakkalidone irisolidone-7-o-glucoside CID_44257344 OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O OCCO[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6))OC)))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1 XKNZYDKRYPYTHS-ZVIVNLKOSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cOC;cO IMPPAT3_PHYID014719 CID_129648 (-)-Glycinol (-)-glycinol CID_129648 CHEBI:15649 Q0O9HGR94O SCHEMBL4549087 MolPort-046-790-451 Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O Occcccc6)OC[C@@][C@H]6Occ5cccc6)O))))))))O InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 QMXOFBXZEKTJIK-LSDHHAIUSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cO;cOC;CO IMPPAT3_PHYID014720 CID_5319422 3'-Methoxydaidzein 3-methoxydaidzein CID_5319422 CHEMBL450602 CHEBI:65780 ZINC000005999157 SCHEMBL2069826 MolPort-039-063-534 COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O COcccccc6O))))ccoccc6=O))cccc6)O InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3 MUYAUELJBWQNDH-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID014721 CID_5319486 4'-Methoxypuerarin 4-methoxypuerarin CID_5319486 ZINC000033832535 MolPort-027-947-859 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)OC OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6))OC InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1 UWRLUNPRLSNXRR-PGPONNFDSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O;cOC IMPPAT3_PHYID014722 CID_69216 5-Methylhydantoin 5-methyl-2,4-imidazolidinedione CID_69216 CHEMBL158019 CHEBI:93888 SCHEMBL21767 MolPort-002-470-376 O=C1NC(C(=O)N1)C O=CNCC=O)N5))C InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8) VMAQYKGITHDWKL-UHFFFAOYSA-N CC1CCC(C)C1 OC1CNC(O)N1 O=C1CNC(=O)N1 O=C1CNC(=O)N1 IMPPAT3_PHYID014723 CID_54680478 Bisnoryangonin bisnoryangonin CID_54680478 CHEMBL4066356 CHEBI:29547 SCHEMBL13660630 Oc1ccc(cc1)/C=C/c1cc(O)cc(=O)o1 Occcccc6))/C=C/cccO)cc=O)o6 InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+ ORVQWHLMVLOZPX-ZZXKWVIFSA-N CC1CCCC(CCC2CCCCC2)C1 OC1CCCC(CCC2CCCCC2)O1 O=c1cccc(C=Cc2ccccc2)o1 cO;c/C=C/c;c=O;coc IMPPAT3_PHYID014724 CID_10341 2(5H)-Furanone but-2-en-4-olide CID_10341 CHEMBL166223 CHEBI:38118 ZINC000001682476 8KXK25H388 SCHEMBL25302 MolPort-000-871-250 C1OC(=O)C=C1 COC=O)C=C5 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 VIHAEDVKXSOUAT-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 O=C1C=CCO1 IMPPAT3_PHYID014725 CID_5280448 Calycosin calycosin|Formononetin 3'- hydroxy CID_5280448 CHEMBL241608 CHEBI:17793 ZINC000006018563 09N3E8P7TA SCHEMBL73013 MolPort-001-741-659 COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O COcccccc6O)))ccoccc6=O))cccc6)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID014726 CID_176907 Dihydrodaidzein dihydrodaidzein CID_176907 CHEBI:75842 SCHEMBL16152440 MolPort-003-846-731 Oc1ccc(cc1)C1COc2c(C1=O)ccc(c2)O Occcccc6))CCOccC6=O))cccc6)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 JHYXBPPMXZIHKG-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID014727 CID_442108 10-Methoxyibogamine ibogaine CID_442108 CHEMBL222287 SCHEMBL21333266 CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6))OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 HSIBGVUMFOSJPD-NXWOVTFFSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 c[nH]c;cOC;CN(C)C IMPPAT3_PHYID014728 CID_188384 Kaikasaponin III kaikasaponin iii|kaikasaponin iiis|Kaikasaponin III|kaikasaponin 3 CID_188384 SCHEMBL14708535 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))))))C)))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59) ISTWCKNDZOSMPU-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(C)OC IMPPAT3_PHYID014729 CID_5490351 Kakkalide kakkalide CID_5490351 MolPort-046-836-843 COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OC COccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))c=O)cco6))cccccc6))OC InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1 QTVAYNGFFDZGDR-CIJVEFAYSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;coc;cO[C@@H](C)OC;CO[C@@H](C)OC;CO;cO;c=O IMPPAT3_PHYID014730 CID_71618826 7-Hydroxy-3-[4-hydroxy-3-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenyl]phenyl]chromen-4-one kudzuisoflavone a CID_71618826 ZINC000085991322 Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)c1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)O Occcccc6)occc6=O))cccccc6)cccccc6O))))ccoccc6=O))cccc6)O)))))))))))))O InChI=1S/C30H18O8/c31-17-3-5-19-27(11-17)37-13-23(29(19)35)15-1-7-25(33)21(9-15)22-10-16(2-8-26(22)34)24-14-38-28-12-18(32)4-6-20(28)30(24)36/h1-14,31-34H PQOXGHFIRAKOKL-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCC(C2CCCC(C3CCC4CCCCC4C3C)C2)C1 OC1C(C2CCCC(C3CCCC(C4COC5CCCCC5C4O)C3)C2)COC2CCCCC21 O=c1c(-c2cccc(-c3cccc(-c4coc5ccccc5c4=O)c3)c2)coc2ccccc12 cO;coc;c=O IMPPAT3_PHYID014731 CID_101916289 Kudzuisoflavone B kudzuisoflavone b CID_101916289 Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C1(C=CC(=O)CC1O2)c1coc2c(c1=O)ccc(c2)O Occcccc6)occc6=O))cccccc6)CC=CC=O)CC6O9))))))ccoccc6=O))cccc6)O InChI=1S/C30H18O8/c31-16-2-4-19-25(10-16)36-13-21(28(19)34)15-1-6-24-22(9-15)30(8-7-18(33)12-27(30)38-24)23-14-37-26-11-17(32)3-5-20(26)29(23)35/h1-11,13-14,27,31-32H,12H2 WZJKASXTOXHOAC-UHFFFAOYSA-N CC1CCC2(C3CCC4CCCCC4C3C)C(C1)CC1CCC(C3CCC4CCCCC4C3C)CC12 OC1CCC2(C3COC4CCCCC4C3O)C(C1)OC1CCC(C3COC4CCCCC4C3O)CC12 O=C1C=CC2(c3coc4ccccc4c3=O)c3cc(-c4coc5ccccc5c4=O)ccc3OC2C1 cO;c=O;coc;CC=CC(=O)C;cOC IMPPAT3_PHYID014732 CID_20056078 Kudzusapogenol B kudzusapogenol b CID_20056078 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@H]([C@H]1O)O)(C)C(=O)O)C)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@][C@H][C@H]6O))O))C)C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O6/c1-25-13-14-29(5)17(18(25)15-27(3,24(35)36)23(34)22(25)33)7-8-20-26(2)11-10-21(32)28(4,16-31)19(26)9-12-30(20,29)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1 AMXZPWSPJAWQIP-LEXWSDAQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID014733 CID_44257210 Pueraria glycoside 2 puerariaglycoside 2 CID_44257210 OC1C(O)[C@H](O)[C@@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)CO[C@@H]1OC[C@H]([C@@H](C1O)O)O OCCO)[C@H]O)[C@@H]O[C@H]6ccO)cccc6occc6=O))cccccc6))O))))))))))))))))CO[C@@H]OC[C@H][C@@H]C6O))O))O InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16+,19+,20-,21?,22?,23?,25+,26+/m1/s1 YCFQXQCEEPCZMO-RKVNDIMQSA-N CC1C(C2CCCCC2)CCC2C(C3CCCC(CCC4CCCCC4)C3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCCO4)O3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCCO4)O3)cccc12 CO;COC;cO;coc;c=O;CO[C@@H](C)OC IMPPAT3_PHYID014734 CID_14691941 Puerol A puerol a CID_14691941 CHEMBL3609498 SCHEMBL15537414 Oc1ccc(cc1)CC1OC(=O)C=C1c1ccc(cc1O)O Occcccc6))CCOC=O)C=C5cccccc6O)))O InChI=1S/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2 AYXZYYUMEUUTRQ-UHFFFAOYSA-N CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 OC1CC(C2CCCCC2)C(CC2CCCCC2)O1 O=C1C=C(c2ccccc2)C(Cc2ccccc2)O1 cO;cC1=CC(=O)OC1 IMPPAT3_PHYID014735 CID_171292 Daidzein-4,7-diglucoside 4, 7-di-o-beta-d-glucopyranoside-4, 7-dihydroxyisoflavone|daidzein-4',7-diglucoside CID_171292 ZINC000085492150 MolPort-046-790-398 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 VWEWSCDQMVNOJP-IPOZFMEPSA-N CC1C(C2CCC(CC3CCCCC3)CC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCC(OC3CCCCO3)CC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID014736 CID_21550576 Puerarin xyloside puerarin xyloside CID_21550576 CHEBI:80896 ZINC000056874342 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6occc6=O))cccccc6))O))))))))))))O[C@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1 NAAXIGQVODQJOV-PXYOAQHISA-N CC1C(C2CCCCC2)CCC2C1CCC(CC1CCCCC1)C2C1CCCCC1 OC1C(C2CCCCC2)COC2C1CCC(OC1CCCCO1)C2C1CCCCO1 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 CO;COC;coc;c=O;cO;cO[C@H](C)OC IMPPAT3_PHYID014737 CID_448503 Guanidine-3-propanol pg 3 CID_448503 OCCC[NH+]=C(N)N OCCC[NH+]=CN)N InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1 JDXXTKLHHZMVIO-UHFFFAOYSA-O CO;C[NH+]=C(N)N IMPPAT3_PHYID014738 CID_21676230 Anhydrotuberosin anhydrotuberosin CID_21676230 ZINC000013360786 MolPort-035-706-509 Oc1ccc2-c3oc4c(c3COc2c1)cc1c(c4)OC(C=C1)(C)C Occcc-coccc5COc9c%13)))))cccc6)OCC=C6))C)C InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3 JKBQWLWECJXFBS-UHFFFAOYSA-N C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 C1=Cc2cc3c4c(oc3cc2OC1)-c1ccccc1OC4 cO;coc;cOC;cC=CC IMPPAT3_PHYID014739 CID_4302704 1,14-Dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one hydroxytuberosone CID_4302704 O=C1C=CC2(C(=C1)OCC1(C2Oc2c1cc1c(c2)OC(C=C1)(C)C)O)O O=CC=CCC=C6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O)))))O InChI=1S/C20H18O6/c1-18(2)5-3-11-7-13-15(9-14(11)26-18)25-17-19(22)6-4-12(21)8-16(19)24-10-20(13,17)23/h3-9,17,22-23H,10H2,1-2H3 PDSPTIAGLVOKKO-UHFFFAOYSA-N CC1CCC2C(CCC3C4CC5CCCCC5CC4CC23)C1 OC1CCC2C(C1)OCC1C3CC4CCCOC4CC3OC21 O=C1C=CC2C(=C1)OCC1c3cc4c(cc3OC21)OCC=C4 COC1=CC(=O)C=CC1;cOC;cC=CC;CO IMPPAT3_PHYID014740 CID_11244593 Puerarone puerarone CID_11244593 CHEMBL4102341 Oc1ccc2c(c1)occ(c2=O)c1cc2C=CC(Oc2cc1O)(C)C Occcccc6)occc6=O))cccC=CCOc6cc%10O)))))C)C InChI=1S/C20H16O5/c1-20(2)6-5-11-7-14(16(22)9-17(11)25-20)15-10-24-18-8-12(21)3-4-13(18)19(15)23/h3-10,21-22H,1-2H3 FVHSNXLHIGTMBF-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID014741 CID_14188404 Puerarostan puerarostan CID_14188404 ZINC000014819191 COc1c(O)ccc2c1oc(=O)c1c2oc2c1cc(c(c2)O)CC=C(C)C COccO)cccc6oc=O)cc6occ5cccc6)O))CC=CC)C InChI=1S/C21H18O6/c1-10(2)4-5-11-8-13-16(9-15(11)23)26-18-12-6-7-14(22)20(25-3)19(12)27-21(24)17(13)18/h4,6-9,22-23H,5H2,1-3H3 HTBLUBGREJMDMP-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID014742 CID_44257532 Tuberostan tuberostan|Tuberostan CID_44257532 ZINC000014824359 COc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C=C1)(C)C COcccccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C InChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-16(13)25-20(22)18(14)19/h4-10H,1-3H3 KIFXUUIGSBVTCM-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4 cOC;coc;c=O;cC=CC IMPPAT3_PHYID014743 CID_13559484 8-epi-Confertin 8-epi-confertin CID_13559484 ZINC000238733920 C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@H]C%10)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12-,15-/m0/s1 DCKYPAZZUYXYTC-BPKGBABQSA-N CC1CC2CCC3CCC(C)C3CC2C1C CC1C(O)OC2CCC3CCC(O)C3CC21 C=C1C(=O)OC2CCC3CCC(=O)C3CC12 C=C1CCOC1=O;CC(=O)C IMPPAT3_PHYID014744 CID_23635315 Crispioside B crispioside b CID_23635315 CHEMBL3357412 ZINC000139456124 OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(32)35-21-20(31)19(30)18(29)15(11-27)34-21)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-28/h14-21,27-31,33H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1 XKXZHTWOHXJEOL-HMQRFDIMSA-N CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3 OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 CO;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID014745 CID_6439003 Salvicin salvicin CID_6439003 OC/C=C(/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C(=O)O)C)O)\C OC/C=C/CC[C@@]C)[C@H]C)C[C@@H][C@@][C@@H]6CCC=C6C=O)O)))))))C))O)))))))\C InChI=1S/C20H32O4/c1-13(9-11-21)8-10-19(3)14(2)12-17(22)20(4)15(18(23)24)6-5-7-16(19)20/h6,9,14,16-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t14-,16-,17+,19+,20+/m1/s1 GTOZGWPAQKVWLE-DLOZJNQXSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;C/C=C(/C)C;CC=C(C(=O)O)C IMPPAT3_PHYID014746 CID_65126 Carnosic acid carnosic acid|salvin|Salvin CID_65126 CHEMBL484853 CHEBI:65585 ZINC000003984016 LI791SXT24 SCHEMBL9923661 MolPort-005-943-409 OC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C OC=O)[C@]CCCC[C@@H]6CCcc%10cO)ccc6)CC)C)))O))))))))C)C InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 QRYRORQUOLYVBU-VBKZILBWSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O;cO IMPPAT3_PHYID014747 CID_101277345 Pulicariolide pulicariolide|Pulicariolide CID_101277345 C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@]1(C2)OC1 C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@@]C%10)OC3 InChI=1S/C15H18O4/c1-8-9-5-14(2)11(3-4-12(14)16)15(7-18-15)6-10(9)19-13(8)17/h9-11H,1,3-7H2,2H3/t9-,10+,11-,14+,15+/m1/s1 ZUJXAQRTUWTDAU-QPTZUFNXSA-N CC1CC2CC3(CC3)C3CCC(C)C3CC2C1C CC1C(O)OC2CC3(CO3)C3CCC(O)C3CC21 C=C1C(=O)OC2CC3(CO3)C3CCC(=O)C3CC12 C=C1CCOC1=O;CC(=O)C;C[C@@]1(C)CO1 IMPPAT3_PHYID014748 CID_90475612 Secocrispiolide secocrispiolide|Secocrispiolide CID_90475612 ZINC000014693727 C=C1[C@H](CCOC1=O)Cc1c(C)cccc1C C=C[C@H]CCOC6=O)))))CccC)cccc6C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)14(10)9-13-7-8-17-15(16)12(13)3/h4-6,13H,3,7-9H2,1-2H3/t13-/m1/s1 KXYKHKYNFWGGQW-CYBMUJFWSA-N CC1CCCC(CC2CCCCC2)C1C CC1C(CC2CCCCC2)CCOC1O C=C1C(=O)OCCC1Cc1ccccc1 C=C(C)C(=O)OC IMPPAT3_PHYID014749 CAS_161205-11-4 Granatin A granatin a OC1C2OC(=O)c3cc(O)c(c4c3C3C(=CC(=O)C(C3(O4)O)(O)O)C(=O)OC1C1OC2COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(O)c(c2O)O)O)O)O OCCOC=O)cccO)ccc6CC=CC=O)CC6O9)O))O)O))))C=O)OC%15COC%17COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O))))))))))))))))))O InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-29(46)8-3-12(37)21(41)26-17(8)18-9(31(48)55-27)4-14(38)33(49,50)34(18,51)57-26/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2 GSZXURISMHFXFN-UHFFFAOYSA-N CC1CC2CC3CCCC4C(C)CC5CC(CC(C)C(C1)C2C34)C1CC(C)C2CCCCC2C2CCCCC2C(C)CCC5C1 OC1CC2OC3CCCC4C(O)OC5CC(OC(O)C(C1)C2C34)C1OC(O)C2CCCCC2C2CCCCC2C(O)OCC5O1 O=C1C=C2C(=O)OC3CC(OC(=O)c4cccc5c4C2C(C1)O5)C1COC(=O)c2ccccc2-c2ccccc2C(=O)OC3O1 CO;cC(=O)OC;cO;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC;cC(=O)OC(C)OC IMPPAT3_PHYID014750 CID_5320800 Punicafolin punicafolin|punicatolin CID_5320800 CHEMBL507308 ZINC000169291890 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H][C@H]%18OC=O)cccO)ccc6)O))O))))))))[C@@H]%16OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 DPBVYZVSXAZMAY-UUUCSUBKSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C2CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC(C2OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC(C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID014751 CID_5464368 Punicalin punicalin|punicalin CID_5464368 CHEMBL502440 ZINC000095615728 O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(-c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))O)))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1 IQHIEHIKNWLKFB-ITTSEVFZSA-N CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCC3CC(C)C4C(CCC5CC(C)C2C3C54)C2CCCCC12 OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCC3OC(O)C4C(CCC5OC(O)C2C3C54)C2CCCCC12 O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccc3oc(=O)c4c(ccc5oc(=O)c2c3c54)-c2ccccc21 CO[C@@H](O)C;cC(=O)OC;cO;c=O;coc;CO IMPPAT3_PHYID014752 CAS_77322-54-4 Granatin B granatin b O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)C1=CC(=O)C(C5(C1c1c(C(=O)O[C@H]24)cc(c(c1O5)O)O)O)(O)O)cc(O)c(c3O)O)O)O O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)CCC6ccC=O)O[C@H]%29%15)))cccc6O9))O))O))))))O))O)O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1 FFNTWLBZRJZJEJ-PYGBXMOSSA-N CC1CC2CC3CCCC4C(C)CC5C6CCC(C)C7CCCCC7C7CCCCC7C(C)CC5C(CC(C)C(C1)C2C34)C(CC(C)C1CCCCC1)C6 OC1CC2OC3CCCC4C(O)OC5C6COC(O)C7CCCCC7C7CCCCC7C(O)OC5C(OC(O)C(C1)C2C34)C(OC(O)C1CCCCC1)O6 O=C1C=C2C(=O)OC3C(OC(=O)c4ccccc4)OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C4OC(=O)c3cccc4c3C2C(C1)O4 cC(=O)O[C@@H](C)OC;cO;cC(=O)OC;cOC1(O)CC(=CC(=O)C1(O)O)C(=O)OC IMPPAT3_PHYID014753 CID_92987 Pelletierine (-)-pelletierine|1-(2-piperidinyl)-2 propanone (pelletierine)|dl-isopelletierine|isopelletierine|isopelletierine hcl|pelletierine|1-(2-piperidinyl)-2-propanone (pelletierine) isopelletierine|1-(2-piperidinyl)-2-propanone (pelletierine) isopelletierine|Isopelletierine|Pelletierine CID_92987 CHEMBL2448876 CHEBI:7952 NPL21M0A40 SCHEMBL156790 CC(=O)CC1CCCCN1 CC=O)CCCCCCN6 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3 JEIZLWNUBXHADF-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CC(C)=O IMPPAT3_PHYID014754 CID_11297287 1,2,4,6-Tetragalloylglucose 1,2,4,6-tetra-o-galloyl-beta-d-glucose CID_11297287 CHEMBL449495 ZINC000085643892 SCHEMBL2045802 MolPort-021-804-493 O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@H]OC=O)cccO)ccc6)O))O)))))))[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1 YXZYFHXWEOAXLF-UGAZNADUSA-N CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)CC1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)CC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC1OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID014755 CID_86786 Methylisopelletierine methyl isopelletierine|methylisopelletierine|methylpelletierine|Methylisopelletierine|n-methylpelletierine CID_86786 CHEBI:7321 7A42OMR1WL SCHEMBL14430402 MolPort-003-803-285 CC(=O)CC1CCCCN1C CC=O)CCCCCCN6C InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 TYHJMEIBGDDCPA-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CN(C)C;CC(C)=O IMPPAT3_PHYID014756 CID_6602484 9-Azabicyclo(3.3.1)nonan-3-one, 9-methyl- granatan-3-one|pseudopelletierine|pseudopelletierine (n-methylgranatonine)|9-methyl-9-azabicyclo (3.3.1)nonan-3-one (granatan-3-one)|9-methyl-9-azabicyclo (3.3.1)nonan-3-one (granatan-3-one)|Pseudopelletierine|pseudopelletierine(n-methylgranatonine)|pseudo pelletierine CID_6602484 CHEMBL1329064 CHEBI:8607 ZINC000004098911 USN3FV3Z9X SCHEMBL13908059 MolPort-003-925-669 O=C1C[C@@H]2CCC[C@H](C1)N2C O=CC[C@@H]CCC[C@H]C8)N6C InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+ RHWSKVCZXBAWLZ-OCAPTIKFSA-N CC1CC2CCCC(C1)C2 OC1CC2CCCC(C1)N2 O=C1CC2CCCC(C1)N2 CC(=O)C;CN(C)C IMPPAT3_PHYID014757 CID_145745 9-Azabicyclo[3.3.1]nonan-3-one norpseudopelletierine|Norpseudopelletierine CID_145745 SCHEMBL16589 MolPort-020-172-766 O=C1CC2CCCC(C1)N2 O=CCCCCCCC8)N6 InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2 JIYPUEZSSJAXBO-UHFFFAOYSA-N CC1CC2CCCC(C1)C2 OC1CC2CCCC(C1)N2 O=C1CC2CCCC(C1)N2 CC(=O)C;CNC IMPPAT3_PHYID014758 CID_56972723 6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine [2,3,4,5-tetrahydro-6(1-propenyl)]-pyridine|2-(l-propenyl)-delta-piperidine-[2,3,4,5-tetrahydro-6-(1-propenyl)]-pyridine CID_56972723 C/C=C\C1=NCCCC1 C/C=C\C=NCCCC6 InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2- SOEACRLLVZHBKW-DJWKRKHSSA-N C1CCCCC1 C1CCNCC1 C1=NCCCC1 C/C=C\C(=NC)C IMPPAT3_PHYID014759 CID_14403175 9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine 9-methyl-9-azabicyclononan-3-one (granatan-3-one) CID_14403175 SCHEMBL703572 MolPort-009-680-927 NC1CC2CCCC(C1)N2C NCCCCCCCC8)N6C InChI=1S/C9H18N2/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6,10H2,1H3 HTZWHTQVHWHSHN-UHFFFAOYSA-N C1CC2CCCC(C1)C2 C1CC2CCCC(C1)N2 C1CC2CCCC(C1)N2 CN;CN(C)C IMPPAT3_PHYID014760 CID_440308 1,2,6-Trigalloylglucose 1,2,6-tri-o-galloyl-beta-d-glucose|1,2,6-tri-o-galloyl-glucose CID_440308 CHEMBL447974 CHEBI:27395 ZINC000004096393 SCHEMBL2370653 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 LLENXGNWVNSBQG-VFTFQOQOSA-N CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID014761 CID_80421 2-Pentyn-1-ol 2-pentyn-1-ol CID_80421 ZINC000002168472 SCHEMBL27078 MolPort-001-768-979 CCC#CCO CCC#CCO InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3 WLPYSOCRPHTIDZ-UHFFFAOYSA-N CC#CC;CO IMPPAT3_PHYID014762 CID_164633 Sedridine sedridine CID_164633 ZINC000006020935 C[C@@H](C[C@@H]1CCCCN1)O C[C@@H]C[C@@H]CCCCN6)))))))O InChI=1S/C8H17NO/c1-7(10)6-8-4-2-3-5-9-8/h7-10H,2-6H2,1H3/t7-,8-/m0/s1 GFKFBLJVPWRDEL-YUMQZZPRSA-N C1CCCCC1 C1CCNCC1 C1CCNCC1 CNC;CO IMPPAT3_PHYID014763 CID_12314769 Putranjivic acid putranjivic acid|Putranjivic acid CID_12314769 ZINC000238768296 C=C[C@@]1(C)CC[C@H]2[C@@]([C@@H]1CCC(=O)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C)C C=C[C@@]C)CC[C@H][C@@][C@@H]6CCC=O)O)))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C InChI=1S/C30H50O2/c1-9-26(4)13-12-22-28(6,21(26)10-11-24(31)32)17-19-30(8)23-20-25(2,3)14-15-27(23,5)16-18-29(22,30)7/h9,21-23H,1,10-20H2,2-8H3,(H,31,32)/t21-,22+,23-,26+,27-,28+,29-,30+/m1/s1 RLBWCQXLSQFXJK-RKIYCPPPSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 C=CC;CC(=O)O IMPPAT3_PHYID014764 CID_12314771 Putric acid Putranjic acid|putric acid|Putric acid CID_12314771 ZINC000039205891 CC[C@@]1(C)CC[C@H]2[C@@]([C@@H]1C[C@@H](C(=O)O)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C)C CC[C@@]C)CC[C@H][C@@][C@@H]6C[C@@H]C=O)O))O))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C InChI=1S/C30H52O3/c1-9-26(4)11-10-21-28(6,22(26)18-20(31)24(32)33)15-17-30(8)23-19-25(2,3)12-13-27(23,5)14-16-29(21,30)7/h20-23,31H,9-19H2,1-8H3,(H,32,33)/t20-,21-,22+,23+,26-,27+,28+,29+,30-/m0/s1 OAQDBYFTFNIXJN-TWHPIQCZSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 CC(=O)O;CO IMPPAT3_PHYID014765 CID_101289699 Roxburgholone roxburgholone|3-α-hydroxy-friedelan-7-one (roxburgholone)|3-α-hydroxy-friedelan-7-one (roxburgholone)|Roxburgholone CID_101289699 ZINC000238737577 O=C1C[C@]2(C)[C@@H](C)[C@H](O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C O=CC[C@]C)[C@@H]C)[C@H]O)CC[C@H]6[C@][C@H]%10[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CCCC6))C)C))))C))))))C InChI=1S/C30H50O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19-20,22-24,31H,9-18H2,1-8H3/t19-,20+,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1 ZWTVCIIJDNEQDU-OFUVBXQMSA-N CC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 OC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 O=C1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 CC(=O)C;CO IMPPAT3_PHYID014766 CID_101882557 Putranoside A putranoside a|putranoside a [oleanolic acid-3-o-α-l-rhamnopyranosyl-(1→3)-β-d-glucopyranosiduronic acid] CID_101882557 OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C42H68O12/c1-21-28(44)30(46)31(47)34(51-21)54-33-29(45)24(20-43)52-35(32(33)48)53-27-12-13-39(6)25(38(27,4)5)11-14-41(8)26(39)10-9-22-23-19-37(2,3)15-17-42(23,36(49)50)18-16-40(22,41)7/h9,21,23-35,43-48H,10-20H2,1-8H3,(H,49,50)/t21-,23-,24+,25-,26+,27?,28-,29+,30+,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1 XGGQPJCEOWYBLJ-CAZAZFSYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CC(=O)O;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID014767 CID_15344614 Putrol putrol|Putrol|patrol CID_15344614 O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O[C@H]CC[C@@H][C@][C@H]6C))C)CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C29H48O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-24,30H,8-9,11-18H2,1-7H3/t19-,21-,22-,23-,24+,26+,27+,28+,29-/m0/s1 WVXZUPLRNVNUEE-AMTAZJLGSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID014768 CID_14466943 Putrone putrone|Putrone CID_14466943 ZINC000238761052 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O=CCC[C@@H][C@][C@H]6C))C)CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1 CZZYEKKWCKOISE-XIRWSGFSSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID014769 CID_21596125 Ceresin cerin CID_21596125 CHEMBL450831 SCHEMBL168229 O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O[C@@H]C[C@@H][C@][C@H]C6=O))C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 DSEKYWAQQVUQTP-XEWMWGOFSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CO;CC(=O)C IMPPAT3_PHYID014770 CID_20056273 Roxburghonic acid roxburghonic acid (3-oxo-friedelan-25-oic acid) CID_20056273 O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@]2(CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C(=O)O O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))C=O)O InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,5)11-10-22-28(6)15-14-26(4)13-12-25(2,3)18-23(26)29(28,7)16-17-30(21,22)24(32)33/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22+,23+,26+,27+,28+,29-,30+/m0/s1 RHQBPWKEWAZARI-HSNGMTBZSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC(=O)C;CC(=O)O IMPPAT3_PHYID014771 CID_6439576 Pyracrenic acid pyracrenic acid|Pyracrenic acid CID_6439576 CHEMBL1077309 CHEBI:70671 ZINC000049777867 SCHEMBL14374258 O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6)O))O InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 MNUNUJQYFJZRHQ-VZLLCJDWSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 c/C=C/C(=O)OC;CC(=O)O;cO;C=C(C)C IMPPAT3_PHYID014772 CID_101211 Chimaphilin chimaphilin CID_101211 CHEMBL495277 CHEBI:3595 ZINC000000899240 U8Z086618U SCHEMBL3141540 MolPort-044-727-088 Cc1ccc2c(c1)C(=O)C(=CC2=O)C Ccccccc6)C=O)C=CC6=O)))C InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3 YZACZIYTZCJVSN-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O IMPPAT3_PHYID014773 CID_101630512 Zefbetaine zefbetaine|Zefbetaine CID_101630512 CHEMBL4215364 COc1cc2-c(cc1=O)c1c3n(c2)CCc3cc(c1)O COccc-ccc6=O)))ccnc6)CCc5ccc9)O InChI=1S/C16H13NO3/c1-20-15-5-10-8-17-3-2-9-4-11(18)6-13(16(9)17)12(10)7-14(15)19/h4-8,18H,2-3H2,1H3 KAEIXCUGLNXMQA-UHFFFAOYSA-N CC1CCC2CC3CCC4CCCC(C2C1)C43 OC1CCC2CN3CCC4CCCC(C2C1)C43 O=c1ccc2cn3c4c(cccc4c-2c1)CC3 c=O;cOC;cn(c)C;cO IMPPAT3_PHYID014774 CID_159239 alpha-Pyrufuran alpha-jpyrufuran|alpha-pyrufuran CID_159239 CHEBI:10328 COc1c(OC)c2oc3c(c2c(c1O)OC)cccc3 COccOC))coccc5cc9O))OC))))cccc6 InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 LZNMTWGKSPOPIR-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cOC;coc;cO IMPPAT3_PHYID014775 CID_159238 beta-Pyrufuran beta-pyrufuran CID_159238 CHEBI:10439 COc1c(O)c(OC)c(c2c1oc1c2cccc1)OC COccO)cOC))ccc6occ5cccc6)))))))))OC InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3 XLCIGBDZQKRLPH-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cOC;cO;coc IMPPAT3_PHYID014776 CID_185310 gamma-Pyrufuran gamma-pyrufuran CID_185310 CHEBI:174758 ZINC000005998713 COc1c(O)c(OC)c2c(c1OC)oc1c2ccc(c1)O COccO)cOC))ccc6OC)))occ5cccc6)O InChI=1S/C15H14O6/c1-18-12-10-8-5-4-7(16)6-9(8)21-13(10)15(20-3)14(19-2)11(12)17/h4-6,16-17H,1-3H3 KHGAPBYQBHBCBX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 cOC;cO;coc IMPPAT3_PHYID014777 CID_14160552 Gibberellin A63 gibberellin a63|Gibberellin A63 CID_14160552 CHEBI:142004 ZINC000070454930 OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@@]51C[C@H](C(=C)[C@H]5O)CC4)CC[C@@H]([C@@]2(C)C(=O)O3)O OC=O)[C@H][C@H][C@][C@H][C@]5C[C@H]C=C)[C@H]5O)))CC6))))))CC[C@@H][C@@]6C)C=O)O7)))O InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1 RLZBXKKKLIYURW-ZUJRJSPDSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID014778 CID_536398 7-Methyloctan-4-yl acetate 7-methyl-4-octyl acetate CID_536398 CCCC(OC(=O)C)CCC(C)C CCCCOC=O)C)))CCCC)C InChI=1S/C11H22O2/c1-5-6-11(13-10(4)12)8-7-9(2)3/h9,11H,5-8H2,1-4H3 RCGDVGLQQHGPAU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014779 CID_90232 Ethyl 4-ethoxybenzoate ethyl-4-ethoxy benzoate CID_90232 CHEBI:170059 ZINC000001598332 SCHEMBL76052 MolPort-002-461-936 CCOc1ccc(cc1)C(=O)OCC CCOcccccc6))C=O)OCC InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3 HRAQMGWTPNOILP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID014780 CID_5366078 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylfuran sesquirose furan CID_5366078 ZINC000014697015 C/C(=C\Cc1occc1C)/CCC=C(C)C C/C=C\Ccoccc5C))))))))/CCC=CC)C InChI=1S/C15H22O/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-16-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ CKUQXDUZAWSPOV-MDWZMJQESA-N C1CCCC1 C1CCOC1 c1ccoc1 C/C=C(\C)C;coc;CC=C(C)C IMPPAT3_PHYID014781 CID_530543 3-Cyclopentylpropionic acid, hexyl ester hexyl-3-cyclopentyl propanoate CID_530543 CCCCCCOC(=O)CCC1CCCC1 CCCCCCOC=O)CCCCCCC5 InChI=1S/C14H26O2/c1-2-3-4-7-12-16-14(15)11-10-13-8-5-6-9-13/h13H,2-12H2,1H3 KGSNANUYCZAHJK-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 COC(C)=O IMPPAT3_PHYID014782 CID_91748523 alpha-Bisabolenal α-bisabolenal CID_91748523 O=CC1=CCC(CC1)/C(=C\CC=C(C)C)/C O=CC=CCCCC6))/C=C\CC=CC)C)))))/C InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5-7,11,15H,4,8-10H2,1-3H3/b13-6- QKYFEBFAJXZXEK-MLPAPPSSSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C=O)C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID014783 CID_8364 2-Ethylhexyl salicylate 2-ethyl hexyl salicylate|2-ethylhexyl salicylate|2-Ethylhexyl salicylate CID_8364 CHEMBL1329203 CHEBI:88639 4X49Y0596W SCHEMBL39594 MolPort-002-239-441 CCCCC(COC(=O)c1ccccc1O)CC CCCCCCOC=O)cccccc6O))))))))))CC InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 FMRHJJZUHUTGKE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID014784 CID_81573 Nerolidyl propionate nerolidyl propionate CID_81573 CCC(=O)OC(CCC=C(CCC=C(C)C)C)(C=C)C CCC=O)OCCCC=CCCC=CC)C)))))C)))))C=C))C InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3 NPSBIIPKEQTFPA-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;C=CC IMPPAT3_PHYID014785 CID_328893 Hexyl anisate hexyl-4-methoxy benzoate CID_328893 ZINC000001568942 SCHEMBL22498317 CCCCCCOC(=O)c1ccc(cc1)OC CCCCCCOC=O)cccccc6))OC InChI=1S/C14H20O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3 DUALVGKOWZJXLR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID014786 CID_94454 Hexyl laurate hexyl dodecanoate CID_94454 CHEBI:88837 ZINC000085659455 4CG9F9W01Q SCHEMBL15252 MolPort-006-126-898 CCCCCCCCCCCC(=O)OCCCCCC CCCCCCCCCCCC=O)OCCCCCC InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3 CMBYOWLFQAFZCP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014787 CID_88472 Dodecyl octanoate dodecyl octanoate CID_88472 2U627TBL66 SCHEMBL1173086 MolPort-006-123-196 CCCCCCCCCCCCOC(=O)CCCCCCC CCCCCCCCCCCCOC=O)CCCCCCC InChI=1S/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3 OYQTUTLMOLEYNR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014788 CID_9814973 Tridecyl Benzoate tridecyl benzoate CID_9814973 G1OS0ZG42I SCHEMBL4337578 MolPort-046-588-177 CCCCCCCCCCCCCOC(=O)c1ccccc1 CCCCCCCCCCCCCOC=O)cccccc6 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3 PHXPEXIJLNFIBR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID014789 CID_64671 Tetradecyl benzoate tetradecyl benzoate CID_64671 ZINC000103840634 76OEO03Y04 SCHEMBL1691929 MolPort-006-136-911 CCCCCCCCCCCCCCOC(=O)c1ccccc1 CCCCCCCCCCCCCCOC=O)cccccc6 InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3 YQOBYINWABKLFC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID014790 CID_162505 Hexyl palmitate hexyl hexadecanoate CID_162505 SCHEMBL81331 CCCCCCCCCCCCCCCC(=O)OCCCCCC CCCCCCCCCCCCCCCC=O)OCCCCCC InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h3-21H2,1-2H3 IOVYZELOJXWQKD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID014791 CID_87133450 Pentyl linoleate pentyl linoleate CID_87133450 SCHEMBL618953 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCC CCCCC/C=C\C/C=C\CCCCCCCC=O)OCCCCC InChI=1S/C23H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h9-10,12-13H,3-8,11,14-22H2,1-2H3/b10-9-,13-12- RWSPHQOPNBVTAO-UTJQPWESSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID014792 CID_5354230 Amyl oleate pentyloleate CID_5354230 ZINC000082023810 SCHEMBL506533 CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC CCCCCCCC/C=C\CCCCCCCC=O)OCCCCC InChI=1S/C23H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h12-13H,3-11,14-22H2,1-2H3/b13-12- YEUKJHYLBPPSQJ-SEYXRHQNSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID014793 CID_557529 Tetracosanal tetracosanal CID_557529 CHEBI:169310 SCHEMBL742763 CCCCCCCCCCCCCCCCCCCCCCCC=O CCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C24H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h24H,2-23H2,1H3 HGINZVDZNQJVLQ-UHFFFAOYSA-N CC=O IMPPAT3_PHYID014794 CID_73796 2-Methyltriacontane 2-methyl triacontane CID_73796 KXJ9XHT2AS SCHEMBL4404157 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C31H64/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)3/h31H,4-30H2,1-3H3 XXXQDPROWGQIIR-UHFFFAOYSA-N IMPPAT3_PHYID014795 CID_14543656 3-Methyltriacontane 3-methyl triacontane CID_14543656 SCHEMBL5301671 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C31H64/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(3)5-2/h31H,4-30H2,1-3H3 NXCMTLDSKYDELZ-UHFFFAOYSA-N IMPPAT3_PHYID014796 CID_11538839 Dicaffeoylputrescine dicaffeoylputrescine CID_11538839 CHEMBL197015 CHEBI:175300 SCHEMBL10735083 O=C(/C=C/c1ccc(c(c1)O)O)NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O O=C/C=C/cccccc6)O))O)))))))NCCCCNC=O)/C=C/cccccc6)O))O InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ WKIWXOKCKNMLIX-NXZHAISVSA-N CC(CCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCCCNC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)NCCCCNC(=O)C=Cc1ccccc1 c/C=C/C(=O)NC;cO IMPPAT3_PHYID014797 CID_9871858 (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-(acetyloxy)-2-methylbutanoate quassimarin CID_9871858 CHEBI:8691 ZINC000100064892 CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)(OC(=O)C)C CC[C@]C=O)O[C@H]C=O)O[C@H][C@][C@@H]6[C@@]C)OC5))[C@@H]O)[C@@H][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))O))))))))))))OC=O)C)))C InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1 FXMIXHYJCNZLFE-UDLAVWPNSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CO;CC(=O)OC;COC(C)=O;COC(=O)C;COC;CC(=CC(=O)C)C IMPPAT3_PHYID014798 CID_15161842 Simalikalactone D simalikalactone d CID_15161842 CHEMBL480882 CHEBI:66486 ZINC000100089841 CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C CC[C@H]C=O)O[C@H]C=O)O[C@H][C@][C@@H]6[C@@]C)OC5))[C@@H]O)[C@@H][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))O))))))))))))C InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1 OKIKYYZNNZCZRX-ZPUVFWQWSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CO;COC(C)=O;COC(=O)C;COC;CC(=CC(=O)C)C IMPPAT3_PHYID014799 CID_85102744 1alpha-O-Methylquassin 1alpha-o-methylquassin CID_85102744 CHEBI:175241 COC1=CC(C)C2C(C1OC)(C)C1C(=O)C(=C(C3C1(C(C2)OC(=O)C3)C)C)OC COC=CCC)CCC6OC)))C)CC=O)C=CCC6CC%10)OC=O)C6))))C)))C))OC InChI=1S/C23H32O6/c1-11-8-15(26-5)21(28-7)23(4)13(11)9-16-22(3)14(10-17(24)29-16)12(2)19(27-6)18(25)20(22)23/h8,11,13-14,16,20-21H,9-10H2,1-7H3 YHEQIRIWAKHQFI-UHFFFAOYSA-N CC1CC2CCC(C)C3C4CCCCC4CC(C1)C23 OC1CC2CCC(O)C3C4CCCCC4CC(O1)C23 O=C1CC2C=CC(=O)C3C4CC=CCC4CC(O1)C23 CC=C(OC)C;COC;COC(=C(C)C)C(=O)C;COC(=O)C IMPPAT3_PHYID014800 CID_10106139 2-Methoxycanthin-6-one 2-methoxy-canthin-6-one|2-methoxycanthin-6-one CID_10106139 CHEBI:174291 ZINC000014445178 COc1nc2ccc(=O)n3c2c(c1)c1ccccc31 COcncccc=O)nc6cc%10)cccccc96 InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3 CDWAXMGQLZGHDU-UHFFFAOYSA-N CC1CCC2CCCC3C4CCCCC4C1C23 OC1CCC2NCCC3C4CCCCC4N1C23 O=c1ccc2nccc3c4ccccc4n1c23 c=O;cOC;cnc;cn(c)c IMPPAT3_PHYID014801 CID_101703196 18-Hydroxyquassin 18-hydroxyquassin CID_101703196 COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)CO COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))CO InChI=1S/C22H28O6/c1-10-6-15(27-5)20(26)22(4)13(10)7-16-21(3)14(8-17(24)28-16)11(2)12(9-23)18(25)19(21)22/h6,10,13-14,16,19,23H,7-9H2,1-5H3/t10-,13+,14+,16-,19+,21-,22+/m1/s1 DHIMAWQFCVIDLK-XJTLZAITSA-N CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 O=C1CC2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23 COC(=CC)C(=O)C;CC(=C(C)C(=O)C)C;CC(=O)OC;CO IMPPAT3_PHYID014802 CID_73081379 12alpha-Hydroxy-13,18-dehydroparain 12α-hydroxy-13,18-dehydroparain CID_73081379 CHEBI:175842 COC1=CC(C)C2C(C1=O)(C)C1C(O)C(O)C(=C)C3C1(C(C2)OC(=O)C3)C COC=CCC)CCC6=O))C)CCO)CO)C=C)CC6CC%10)OC=O)C6))))C InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3 CKRHSGZMMGXRKZ-UHFFFAOYSA-N CC1CC2CC3CCCC(C)C3C3CCC(C)C(C1)C23 CC1CCC2C3C(O)CCCC3CC3OC(O)CC1C32 C=C1CCC2C3C(=O)C=CCC3CC3OC(=O)CC1C32 CC=C(OC)C(=O)C;CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID014803 CID_101046538 Indaquassin D indaquassin d CID_101046538 ZINC000255220071 C/C=C(/C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@@H](C(=O)[C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@@]4(O)[C@](OC3)([C@H]([C@@H]2O)O)C)O)\C C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)C[C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))))))))))O))))))))\C InChI=1S/C25H34O10/c1-6-10(2)21(31)35-16-14-11(3)7-12(26)18(29)22(14,4)17-15(28)19(30)23(5)25(32)8-13(27)34-20(16)24(17,25)9-33-23/h6,11-12,14-17,19-20,26,28,30,32H,7-9H2,1-5H3/b10-6+/t11-,12+,14-,15-,16-,17-,19+,20-,22+,23-,24+,25-/m1/s1 IQVYKVSTCBYLQT-KXQHYISPSA-N CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3 CO;C/C=C(\C)C(=O)OC;CC(=O)C;CC(=O)OC;COC IMPPAT3_PHYID014804 CID_101046539 Indaquassin E indaquassin e CID_101046539 ZINC000255248439 C/C=C(/C(=O)O[C@@H]1[C@H]2[C@H](C)C[C@@H](C(=O)[C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)[C@@H]([C@@]4(O)[C@](OC3)([C@H]([C@@H]2O)O)C)O)O)\C C/C=C/C=O)O[C@@H][C@H][C@H]C)C[C@@H]C=O)[C@]6C)[C@@H][C@@][C@@H]%10OC=O)[C@@H][C@@]6O)[C@]OC9))[C@H][C@@H]%10O))O))C)))O)))))))))O))))))))\C InChI=1S/C25H34O11/c1-6-9(2)20(31)35-14-12-10(3)7-11(26)16(28)22(12,4)15-13(27)17(29)23(5)25(33)18(30)21(32)36-19(14)24(15,25)8-34-23/h6,10-15,17-19,26-27,29-30,33H,7-8H2,1-5H3/b9-6+/t10-,11+,12-,13-,14-,15-,17+,18+,19-,22+,23-,24+,25-/m1/s1 NSKFPPJEVXTEEZ-WNEQCNPNSA-N CC1CC2CC3CCCC(C)C3C3CCC4CCC23C4C1 OC1CC2C3CCC4C5C(O)CCCC5CC(O1)C24CO3 O=C1CC2C3CCC4C5C(=O)CCCC5CC(O1)C24CO3 CO;C/C=C(\C)C(=O)OC;CC(=O)C;COC(=O)C;COC IMPPAT3_PHYID014805 CID_101046540 Indaquassin F indaquassin f CID_101046540 ZINC000238735186 OC[C@H]1CC(=O)O[C@@H]1[C@]1(C)C[C@@H](O)[C@H]2[C@@]3(C1=CC(=O)O[C@@H]3C[C@@H]1[C@]2(C)[C@@H](O)C(=O)C=C1C)C OC[C@H]CC=O)O[C@@H]5[C@]C)C[C@@H]O)[C@H][C@@]C6=CC=O)O[C@@H]6C[C@@H][C@]%10C)[C@@H]O)C=O)C=C6C)))))))))))))C InChI=1S/C25H32O8/c1-11-5-14(27)21(31)24(3)13(11)7-17-25(4)16(8-19(30)32-17)23(2,9-15(28)20(24)25)22-12(10-26)6-18(29)33-22/h5,8,12-13,15,17,20-22,26,28,31H,6-7,9-10H2,1-4H3/t12-,13+,15-,17-,20-,21+,22+,23-,24+,25-/m1/s1 YFMDXVXBTWWJRE-JSXIVTJYSA-N CC1CCC(C2CCC3C4CC(C)CCC4CC4CC(C)CC2C43)C1 OC1CCC2CC3OC(O)CC4C(C5CCC(O)O5)CCC(C2C1)C34 O=C1C=CC2CC3OC(=O)C=C4C(C5CCC(=O)O5)CCC(C2C1)C43 CO;CC(=O)OC;CC1=CC(=O)OCC1;CC(=CC(=O)C)C IMPPAT3_PHYID014806 CID_183337 Cedronine cedronin CID_183337 O=C1C=C(C)C2C(C1O)(C)C1C(O)C3OC(=O)C4C1(C(C2)O)COC34C O=CC=CC)CCC6O))C)CCO)COC=O)CC7CC%11)O))COC85C InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,10-15,21-23H,5-6H2,1-3H3 FNBJCARFLWAAPK-UHFFFAOYSA-N CC1CCC2CCC34CCC5C(CC(C)C53)CC4C2C1 OC1CCC2CCC34COC5C(CC3C2C1)OC(O)C54 O=C1C=CC2CCC34COC5C(CC3C2C1)OC(=O)C54 CC(=O)C=C(C)C;CO;COC(=O)C;COC IMPPAT3_PHYID014807 CID_14082276 Canthin-2,6-dione canthin-2,6-dione CID_14082276 CHEMBL504106 ZINC000014517259 O=c1[nH]c2ccc(=O)n3c2c(c1)c1ccccc31 O=c[nH]cccc=O)nc6cc%10)cccccc96 InChI=1S/C14H8N2O2/c17-12-7-9-8-3-1-2-4-11(8)16-13(18)6-5-10(15-12)14(9)16/h1-7H,(H,15,17) BDCOKQCMZJCYDY-UHFFFAOYSA-N CC1CC2CCC(C)C3C4CCCCC4C(C1)C23 OC1CC2C3CCCCC3N3C(O)CCC(N1)C23 O=c1cc2c3ccccc3n3c(=O)ccc([nH]1)c23 c=O;cn(c)c;c[nH]c IMPPAT3_PHYID014808 CID_11035822 Samaderine B samaderine b|Samaderine B CID_11035822 CHEMBL2270647 CHEBI:66159 ZINC000096085511 OCY7Y83SPV O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@@H]4[C@@]1(C(=O)C2)CO[C@]34C O=CC=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@@H]OC=O)[C@@H][C@@]7C=O)C%11))CO[C@]85C InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 CVLVYBSPYHCGGU-VQXUUFQGSA-N CC1CCC2CC(C)C34CCC5C(CC(C)C53)CC4C2C1 OC1CCC2CC(O)C34COC5C(CC3C2C1)OC(O)C54 O=C1C=CC2CC(=O)C34COC5C(CC3C2C1)OC(=O)C54 CC(=CC(=O)C)C;CO;COC(=O)C;CC(=O)C;COC IMPPAT3_PHYID014809 CID_70697767 samaderine C samaderine c|Samaderine C CID_70697767 CHEMBL2270646 CHEBI:66160 ZINC000096085512 FBI7IEU05A O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C[C@@H]3[C@]([C@H]1[C@H]2O)(C)[C@H](O)[C@H](C=C3C)O)C O=CO[C@@H][C@@][C@H]5[C@]CO5))C=O)C[C@@H][C@][C@H]6[C@H]%10O)))C)[C@H]O)[C@H]C=C6C)))O)))))))))C InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 PDGZDUYWUXJXRO-ANPVQLFHSA-N CC1CC2CC3C4CCCCC4CC(C)C34CCC2C14 OC1OC2CC3C4CCCCC4CC(O)C34COC2C14 O=C1OC2CC3C4CCC=CC4CC(=O)C34COC2C14 COC(=O)C;COC;CC(=O)C;CO;CC(=CC)C IMPPAT3_PHYID014810 CID_101046542 (1R,2S,3S,7S,9R,14R,16R,17R)-3,16-dihydroxy-14-[(2S,3R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-5,12-diene-4,11-dione soulameolide|Soulameolide CID_101046542 ZINC000238783182 OC[C@H]1CC(=O)O[C@@H]1[C@]1(C)C[C@@H](O)[C@H]2[C@@]3(C1=CC(=O)O[C@@H]3C[C@@H]1[C@]2(C)[C@H](O)C(=O)C=C1C)C OC[C@H]CC=O)O[C@@H]5[C@]C)C[C@@H]O)[C@H][C@@]C6=CC=O)O[C@@H]6C[C@@H][C@]%10C)[C@H]O)C=O)C=C6C)))))))))))))C InChI=1S/C25H32O8/c1-11-5-14(27)21(31)24(3)13(11)7-17-25(4)16(8-19(30)32-17)23(2,9-15(28)20(24)25)22-12(10-26)6-18(29)33-22/h5,8,12-13,15,17,20-22,26,28,31H,6-7,9-10H2,1-4H3/t12-,13+,15-,17-,20-,21-,22+,23-,24+,25-/m1/s1 YFMDXVXBTWWJRE-JZHNADFISA-N CC1CCC(C2CCC3C4CC(C)CCC4CC4CC(C)CC2C43)C1 OC1CCC2CC3OC(O)CC4C(C5CCC(O)O5)CCC(C2C1)C34 O=C1C=CC2CC3OC(=O)C=C4C(C5CCC(=O)O5)CCC(C2C1)C43 CO;CC(=O)OC;CC1=CC(=O)OCC1;CC(=CC(=O)C)C IMPPAT3_PHYID014811 CID_430174 Samadera indica B619376K035 samaderine a|Samaderine A CID_430174 OC1C2OC3OCC4(C1C1(C)C(=O)C=C(C1=CC4=O)C)C(C2)C3=O OCCOCOCCC8CC)C=O)C=CC5=CC9=O))))C))))))CC8)C6=O InChI=1S/C18H18O6/c1-7-3-11(19)17(2)8(7)5-12(20)18-6-23-16-13(21)9(18)4-10(24-16)14(22)15(17)18/h3,5,9-10,14-16,22H,4,6H2,1-2H3 LOWXZQPJZXJCRZ-UHFFFAOYSA-N CC1CCC2CC(C)C34CCC5CC(CC3C5C)CC4C12 OC1CCC2CC(O)C34COC5OC(CC3C5O)CC4C12 O=C1C=CC2=CC(=O)C34COC5OC(CC3C5=O)CC4C12 CO;COC(OC)C(=O)C;CC(=O)C=C1CC(=O)C=C1C IMPPAT3_PHYID014812 CID_76330544 Indaquassin C indaquassin c CID_76330544 CHEMBL2270645 ZINC000103277463 O=C1O[C@@H]2[C@H](O)[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@](C1)(O)[C@@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C O=CO[C@@H][C@H]O)[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@]C%14)O)[C@@]C)OC5))[C@H][C@@H]6O))O))))))C))O))))C InChI=1S/C20H26O9/c1-7-4-8(21)14(25)17(2)10(7)11(23)16-19-6-28-18(3,15(26)12(24)13(17)19)20(19,27)5-9(22)29-16/h4,10-16,23-27H,5-6H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,19+,20-/m1/s1 WPPVOFUTBNIYFS-QCAWFNPZSA-N CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 CC(=O)OC;CO;CC(=CC(=O)C)C;COC IMPPAT3_PHYID014813 CID_16132408 Acutissimin A acutissimin a CID_16132408 SCHEMBL2154128 O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC[C@H]2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O O[C@H]CccO)cccc6O[C@@H]%10cccccc6)O))O))))))))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O)))))))))))O InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47+,49+,50-,51-/m0/s1 DRHVFLXLYQESEQ-DHGKJAGISA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCCC2CCC(C3CCCCC3)CC21 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCCC2CCC(C3CCCCC3)OC21 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)c2c-4cccc2C1c1cccc2c1OC(c1ccccc1)CC2 CO;cO;cOC;cC(=O)OC IMPPAT3_PHYID014814 CID_101676953 Acutissimin B acutissimin b CID_101676953 O[C@@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c(c2O)[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c3C(=O)O[C@@H]2[C@H]2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC[C@@H]2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O O[C@@H]CccO[C@@H]6cccccc6)O))O)))))))cccc6O))[C@@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@@H]%14[C@H]OC=O)cccO)ccc6-ccC=O)OC[C@@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O)))))))))))O InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23+,32+,48-,49+,50+,51-/m1/s1 IGVSILAHFPDUTO-BBKCZMQOSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCC2CC(C3CCCCC3)CCC2C1 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCC2OC(C3CCCCC3)CCC2C1 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)c2c-4cccc2C1c1ccc2c(c1)CCC(c1ccccc1)O2 CO;cOC;cO;cC(=O)OC IMPPAT3_PHYID014815 CID_44576149 Mongolicain A mongolicain a CID_44576149 CHEMBL508660 O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)C1[C@@H]2OC(=O)C4C1(O3)C(=O)C(=C4c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC[C@H]2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O O[C@H]CccO)cccc6O[C@@H]%10cccccc6)O))O))))))))C[C@@H]OC=O)CC6O9)C=O)C=C5ccC=O)O[C@H]%13[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2/t21-,23+,32?,33?,44+,46+,47-,48-,55?/m0/s1 GCVPUYDXNUQSNY-HQBBCIADSA-N CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8CCC9CCC(C%10CCCCC%10)CC9C8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8CCC9CCC(C%10CCCCC%10)OC9C8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2ccc4c(c2C13)OC(c1ccccc1)CC4 CO;cO;cOC;CC(=O)OC;cC1=C(O)C(=O)CC1;cC(=O)OC IMPPAT3_PHYID014816 CID_16118969 Niga-ichigoside F1 dotorioside ii|Niga-ichigoside F1 CID_16118969 CHEMBL449365 CHEBI:67917 ZINC000049841125 MolPort-046-687-436 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1 WKKBYJLXSKPKSC-JVJIQXRHSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID014817 CID_101306798 Cyclobalanone cyclobalanone|Cyclobalanone CID_101306798 ZINC000255264806 C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CCC(C(=C)C)(C)C C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))C)C InChI=1S/C32H52O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25+,29-,30+,31-,32+/m1/s1 SLFMBUBDOYEWDU-KUYUIBDTSA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 C=C(C)C;CC(=O)C IMPPAT3_PHYID014818 CID_188924 Isoquerglanin isoquerglanin|Isoquerglanin CID_188924 ZINC000031516781 OC[C@H]1O[C@@H](Oc2cc(C)c(cc2C(C)C)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O OC[C@H]O[C@@H]OcccC)ccc6CC)C))))O))))))[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6)O))O))))))))O InChI=1S/C23H28O11/c1-9(2)12-7-13(25)10(3)4-16(12)32-23-20(30)21(19(29)17(8-24)33-23)34-22(31)11-5-14(26)18(28)15(27)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3/t17-,19-,20-,21+,23-/m1/s1 FXEKONTUQLLWJB-JJYSZZJESA-N CC(CC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OC1CCOC(OC2CCCCC2)C1)C1CCCCC1 O=C(OC1CCOC(Oc2ccccc2)C1)c1ccccc1 CO;cO;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID014819 CID_188923 Querglanin querglanin|Querglanin CID_188923 ZINC000031516777 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)Oc1cc(C)c(cc1C(C)C)O O[C@H][C@H]O)[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6O))OcccC)ccc6CC)C))))O InChI=1S/C23H28O11/c1-9(2)12-7-13(24)10(3)4-16(12)33-23-21(30)20(29)19(28)17(34-23)8-32-22(31)11-5-14(25)18(27)15(26)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3/t17-,19-,20+,21-,23-/m1/s1 HIQCPXXJKQKGEJ-OXUVVOBNSA-N CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 CO;cO;cC(=O)OC;cO[C@@H](C)OC IMPPAT3_PHYID014820 CID_73178 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose 1,2,3,6-tetra-o-gallyol-beta-d-glucose|Glucose,beta-D-,1,2,3,6-tetra-O-galloyl|1,2,3,6-tetra-o-galloyl-beta-d-glucose|1,2,3,6-tetra-o-galloyl-β-d-glucose CID_73178 CHEMBL449947 CHEBI:17527 ZINC000085540908 4648S0G699 SCHEMBL2370043 MolPort-001-741-384 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 RATQVALKDAUZBW-XPMKZLBQSA-N CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC IMPPAT3_PHYID014821 CID_9830456 Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside tellimoside|Tellimoside CID_9830456 CHEMBL499432 ZINC000049889038 MolPort-046-790-433 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21-,23+,24-,28+/m1/s1 FMQQLXJREAGPHS-OAYLZIFXSA-N CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)c1ccccc1 cO;CO;coc;c=O;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID014822 CID_52951052 2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside arjunglucoside ii|arjunolic-acid-28-o-beta-d-glucoside CID_52951052 CHEMBL3907306 CHEBI:67948 SCHEMBL21571936 MolPort-046-158-487 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1 CJHYKSSBQRABTM-XJWBRSAFSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID014823 CID_3336566 8-[5-(5,7-Dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one amentoflavone hexamethyl ether|dioonflavone CID_3336566 ZINC000008439387 COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2OC)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2OC)OC COcccccc6))ccc=O)cco6)cccc6OC))))OC)))cccccc6OC)))))ccc=O)cco6)cccc6OC))))OC InChI=1S/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3 MZDGQNFFUITEAB-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 cOC;c=O;coc IMPPAT3_PHYID014824 CID_10088114 4-Glucogallic acid glucogallic-acid CID_10088114 ZINC000095620773 SCHEMBL3140292 OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cccc6O)))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1 YPSNWSNUXIIKHO-YANYRWCTSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;cC(=O)O IMPPAT3_PHYID014825 CID_16133892 Gallotannin gallotannic-acid|gallotannic acid CID_16133892 SCHEMBL17432880 MolPort-044-727-470 O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O O=CcccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O)))))O[C@H][C@H]COC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))O[C@@H][C@H][C@@H]6OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m0/s1 LRBQNJMCXXYXIU-QWKBTXIPSA-N CC(CC1CCCC(C(C)CCC2CC(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C2CC(C)C2CCCC(CC(C)C3CCCCC3)C2)C1)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C1OC(O)C1CCCC(OC(O)C2CCCCC2)C1)C1CCCC(OC(O)C2CCCCC2)C1 O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1 cC(=O)OC;cO;cOC(c)=O;cC(=O)O[C@H](C)OC IMPPAT3_PHYID014826 CID_13888122 2-O,3-O,4-O,6-O-Tetragalloyl-D-glucopyranose beta-d-pyranose-1,2,3,6-tetragalloylglucose CID_13888122 CHEMBL1076707 SCHEMBL6761380 OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O OCO[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27-,28+,29-,34?/m1/s1 RJINLRBSXMOGAQ-KMNHUKDVSA-N CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 COC(O)C;cC(=O)OC;cO IMPPAT3_PHYID014827 CID_87574482 [(2R,3R,4S,5R)-6,7-dioxo-2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]-7-(3,4,5-trihydroxyphenyl)heptyl] 3,4,5-trihydroxybenzoate hexagalloylglucose CID_87574482 SCHEMBL3787775 O=C(c1cc(O)c(c(c1)O)O)O[C@@H]([C@@H]([C@H](C(=O)C(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)[C@H](OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O O=CcccO)ccc6)O))O)))))O[C@@H][C@@H][C@H]C=O)C=O)cccO)ccc6)O))O)))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))[C@H]OC=O)cccO)ccc6)O))O)))))))COC=O)cccO)ccc6)O))O InChI=1S/C48H36O30/c49-20-1-14(2-21(50)34(20)62)33(61)40(68)42(77-47(72)18-9-28(57)38(66)29(58)10-18)43(78-48(73)19-11-30(59)39(67)31(60)12-19)41(76-46(71)17-7-26(55)37(65)27(56)8-17)32(75-45(70)16-5-24(53)36(64)25(54)6-16)13-74-44(69)15-3-22(51)35(63)23(52)4-15/h1-12,32,41-43,49-60,62-67H,13H2/t32-,41-,42+,43+/m1/s1 GFRQAEFLFKLOOS-CRGXZIBMSA-N CC(CCC(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(C)C(C)C1CCCCC1)C1CCCCC1 OC(OCC(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1 O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)C(=O)c1ccccc1)c1ccccc1 cC(=O)OC;cO;cC(=O)C(C)=O IMPPAT3_PHYID014828 CID_11321141 Desoxy-inosit l-viburnitol CID_11321141 O[C@H]1C[C@H](O)[C@H](C([C@H]1O)O)O O[C@H]C[C@H]O)[C@H]C[C@H]6O))O))O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 IMPKVMRTXBRHRB-VSOAQEOCSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID014829 CID_62900 Whiskey lactone beta-methyl-gamma-octalactone CID_62900 CHEBI:171753 SCHEMBL114791 MolPort-003-960-177 CC1CC(=O)OC1CCCC CCCC=O)OC5CCCC InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3 WNVCMFHPRIBNCW-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID014830 CID_10153267 Betulin caffeate betulin-3-caffeate CID_10153267 CHEMBL502663 ZINC000042805680 SCHEMBL3960460 MolPort-039-052-560 OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=C)C OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))OC=O)/C=C/cccccc6)O))O))))))))))))))))))))C=C)C InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1 VOQSZICWRNPAMF-IUGYEWCASA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 CO;c/C=C/C(=O)OC;cO;C=C(C)C IMPPAT3_PHYID014831 CID_6440776 Nemoroside Nemoroside CID_6440776 OC/C=C(/CC/C=C(/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C)\C OC/C=C/CC/C=C/C=O)O[C@H][C@@H]C=CO[C@H][C@@H]6[C@@][C@H]9O3))CO))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))\C)))))\C InChI=1S/C25H36O12/c1-12(6-8-26)4-3-5-13(2)22(32)35-20-14-7-9-33-23(16(14)25(11-28)21(20)37-25)36-24-19(31)18(30)17(29)15(10-27)34-24/h5-7,9,14-21,23-24,26-31H,3-4,8,10-11H2,1-2H3/b12-6+,13-5+/t14-,15-,16-,17-,18+,19-,20+,21+,23+,24+,25-/m1/s1 IAGZLJOLJLDXTL-NLXSLLBDSA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;C/C=C(/C)C;C/C=C(\C)C(=O)OC;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C IMPPAT3_PHYID014832 CID_364109 2-Isopropenyl-2,3-dihydronaphtho[2,3-b]furan-4,9-dione dehydroiso-alpha-lapachone|Dehydroiso-alpha-lapachone CID_364109 CHEMBL221630 CC(=C)C1CC2=C(O1)C(=O)c1c(C2=O)cccc1 CC=C)CCC=CO5)C=O)ccC6=O))cccc6 InChI=1S/C15H12O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-6,12H,1,7H2,2H3 ZDMOREUAQLXRCQ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1C2=C(OCC2)C(=O)c2ccccc21 C=C(C)C;O=C1ccC(=O)C2=C1CCO2 IMPPAT3_PHYID014833 CID_6433206 Sulforaphene raphanin|sulforaphene|sulphoraphene CID_6433206 CHEMBL49659 SCHEMBL2937706 MolPort-006-822-573 CS(=O)/C=C/CCN=C=S CS=O)/C=C/CCN=C=S InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ QKGJFQMGPDVOQE-HWKANZROSA-N C/C=C/S(C)=O;CN=C=S IMPPAT3_PHYID014834 CID_3034757 2-Thioxothiazolidine-4-carboxylic acid 2-thioxo thiazolidine-4-carboxylic acid|2-thioxothiazolidine-4-carboxylic acid|2-thioxothioazolidine-4-carboxylic acid CID_3034757 CHEBI:166452 SCHEMBL3892885 MolPort-004-850-131 OC(=O)C1CSC(=S)N1 OC=O)CCSC=S)N5 InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) SQUOCHQOQMZGQP-UHFFFAOYSA-N CC1CCCC1 SC1NCCS1 S=C1NCCS1 CC(=O)O;S=C1NCCS1 IMPPAT3_PHYID014835 CID_102419575 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate raphanusol a CID_102419575 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)))))))))))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C30H34O13/c31-15-19-23(34)24(35)26(37)29(40-19)39-16-20-28(42-21(32)13-11-17-7-3-1-4-8-17)25(36)27(38)30(41-20)43-22(33)14-12-18-9-5-2-6-10-18/h1-14,19-20,23-31,34-38H,15-16H2/b13-11+,14-12+/t19-,20-,23-,24+,25-,26-,27-,28-,29-,30+/m1/s1 GEJSQTZLGKFYED-DWHDMTHESA-N CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CCC(OC(O)CCC2CCCCC2)C(COC2CCCCO2)O1 O=C(C=Cc1ccccc1)OC1CCC(OC(=O)C=Cc2ccccc2)C(COC2CCCCO2)O1 CO;CO[C@@H](C)OC;c/C=C/C(=O)O[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID014836 CID_3004297 (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 1-(2'-pyrrolidinethion-3'-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid CID_3004297 OC(=O)C1NC(C2CCNC2=S)c2c(C1)c1ccccc1[nH]2 OC=O)CNCCCCNC5=S))))))ccC6)cccccc6[nH]9 InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) YHAYSIGUKKXZJH-UHFFFAOYSA-N CC1CCCC1C1CCCC2C3CCCCC3CC12 SC1NCCC1C1NCCC2C3CCCCC3NC21 S=C1NCCC1C1NCCc2c1[nH]c1ccccc21 CC(=O)O;CNC;CNC(=S)C;c[nH]c IMPPAT3_PHYID014837 CID_12017269 28-Homoteasterone 28-homoteasterone CID_12017269 ZINC000119292050 CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)O)O)C(C)C CC[C@H][C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C))O))O))CC)C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 DYENWMUXSKPFLC-KBEVHYEMSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1CC2C3CCCC3CCC2C2CCCCC12 CC(=O)C;CO IMPPAT3_PHYID014838 CID_131752128 Gibberellin A77 Gibberellin GA77 CID_131752128 CHEBI:175419 OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)C(C4)O)CCCC2(C)C(=O)O3 OC=O)CCCCC5CC=C)CC5)O)CC7)O)))))))CCCC6C)C=O)O7 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) BQOOPWCLYXZXSL-UHFFFAOYSA-N CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3 CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 CC(=O)O;C=C(C)C;CO;COC(=O)C IMPPAT3_PHYID014839 CID_129847952 4-Methylthio-(3z)-butenyl isothiocyanate 4-methylthio-(3z)-butenyl isothiocyanate CID_129847952 CSCC/C=C\N=C=S CSCC/C=C\N=C=S InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h2,4H,3,5H2,1H3/b4-2- WUWOBYZUQAUUMS-RQOWECAXSA-N CSC;C/C=C\N=C=S IMPPAT3_PHYID014840 CID_15747403 (E)-3-[(Methoxy)methylene]pyrrolidine-2-thione 3-(methoxymethylene)-2-pyrrolidinethione CID_15747403 CO/C=C/1\CCNC1=S CO/C=C\CCNC\5=S InChI=1S/C6H9NOS/c1-8-4-5-2-3-7-6(5)9/h4H,2-3H2,1H3,(H,7,9)/b5-4+ FXKRKZYGKOWUNE-SNAWJCMRSA-N CC1CCCC1C CC1CCNC1S C=C1CCNC1=S CO/C=C1\CCNC1=S IMPPAT3_PHYID014841 CID_5368086 1-Butene, 4-isothiocyanato-1-(methylthio)- 4-methylthio-3-butenyl isothiocyanate CID_5368086 SCHEMBL432818 CS/C=C/CCN=C=S CS/C=C/CCN=C=S InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+ RYSPJKHYSHFYEB-HWKANZROSA-N C/C=C/SC;CN=C=S IMPPAT3_PHYID014842 CID_122220424 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyheptanimidothioate hexyl glucosinolate CID_122220424 CCCCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CCCCCC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1 NUTWTZOAYGJICT-CBEPRAPJSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID014843 CID_9548728 Pentylglucosinolate pentyl glucosinolate CID_9548728 CCCCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CCCCC/C=N\OS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 HWFSIYKVSPYQJX-KALKGZTMSA-M C1CCCCC1 C1CCOCC1 C1CCOCC1 C/C(=N\OS(=O)(=O)[O-])S[C@@H](C)OC;CO IMPPAT3_PHYID014844 CID_20055020 Sarpagine sarpagine CID_20055020 SCHEMBL3082053 OCC1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3cc(O)cc1 OCC[C@@H]Ccc[C@H]N6C/C=C/C))/[C@@H]%10C6))))))[nH]cc5ccO)cc6 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15?,17-,18-/m0/s1 VTVQHYQGTTVKDE-BZDYDHNVSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 CO;CN(C)C;C/C=C(/C)C;c[nH]c;cO IMPPAT3_PHYID014845 CID_102075607 Neosarpagine neosarpagine|Neosarpagine CID_102075607 OC[C@H]1[C@@H]2Cc3c([C@H]4N2CC([C@@H]1C4)C=C)[nH]c1c3cc(O)cc1 OC[C@H][C@@H]Ccc[C@H]N6CC[C@@H]%10C6))C=C))))))[nH]cc5ccO)cc6 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,10,12,15,17-18,20,22-23H,1,6-9H2/t10?,12-,15+,17-,18-/m0/s1 ZWEVQYKAXIUCLP-AMDDAFOPSA-N C1CCC2C(C1)CC1C3CC4CCC3C(C4)CC21 C1CCC2C(C1)NC1C2CC2CC3CCN2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCN1C(C3)C2 CO;CN(C)C;C=CC;c[nH]c;cO IMPPAT3_PHYID014846 CID_5351576 Serpentinine serpentinine|Serpentinine CID_5351576 COC(=O)C(C1CC2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)Cc1c[n+]2CC3C(C)OC=C(C3Cc2c2c1c1ccccc1[nH]2)C(=O)OC COC=O)CCCCNC/C/6=C\C))))CCcc6[nH]cc5cccc6)))))))))))))))Ccc[n+]CCCC)OC=CC6Cc%10cc%14cccccc6[nH]9))))))))))))C=O)OC InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+ QWAUBSSAJRGKPX-ZXKDJJQISA-O CC1CC2CCC3C4CCCCC4CC3C2CC1CCC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12 CC1CN2CCC3C4CCCCC4NC3C2CC1CCC1CN2CC3COCCC3CC2C2NC3CCCCC3C12 C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C=COCC1C2 COC=C(C(=O)OC)C;COC(C)=O;CN(C)C;C/C=C(/C)C;c[nH]c;c[n+](c)C IMPPAT3_PHYID014847 CID_92766 Corynanthine coryanthine|coryanthine (rauhimbine)|corynanthine|corynanthine|corynanthine(rauhimbine)|rauhimbine CID_92766 CHEMBL31410 CHEBI:92122 ZINC000003861548 F5Z7C9RK8U SCHEMBL178061 MolPort-001-742-587 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@@H][C@@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 BLGXFZZNTVWLAY-DKJBZYCGSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID014848 CID_8550 Deserpidine canescine|deserpidine CID_8550 CHEMBL1200515 CHEBI:27478 ZINC000004097186 9016E3VB47 SCHEMBL259343 MolPort-006-110-868 COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC COC=O)[C@@H][C@@H]OC))[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 CVBMAZKKCSYWQR-WCGOZPBSSA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 COC(C)=O;cOC;COC;CN(C)C;c[nH]c;cC(=O)OC IMPPAT3_PHYID014849 CID_251572 Isoajmaline isoajmaline CID_251572 CC[C@@H]1[C@H]2C[C@@H]3N([C@H]1O)[C@@H]1C2C(O)[C@]2([C@H]3N(C)c3c2cccc3)C1 CC[C@@H][C@H]C[C@@H]N[C@H]6O))[C@@H]C6CO)[C@][C@H]7NC)cc5cccc6))))))))C5 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14+,15+,16?,17+,18?,19+,20-/m1/s1 CJDRUOGAGYHKKD-MLZVGHFESA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@H](O)N(C)C;CO;cN(C)C IMPPAT3_PHYID014850 CID_6436183 Raupine raupine|Raupine CID_6436183 OC[C@H]1[C@@H]2Cc3c4cc(O)ccc4[nH]c3[C@H]3[N+]2=C/C(=C/C)/[C@H]1C3 OC[C@H][C@@H]CccccO)ccc6[nH]c9[C@H][N+]%13=C/C=C/C))/[C@H]%17C6 InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1 ADFKWOUMZCHRTD-QDHOPYFXSA-O CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1C=[N+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 CO;cO;c[nH]c;C/C=C(\C)C=[N+](C)C IMPPAT3_PHYID014851 CID_5283634 7-Dehydrositosterol 7-dehydrositosterol CID_5283634 ZINC000033820602 A6478ODO9X SCHEMBL465805 CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 ARVGMISWLZPBCH-WGDHXTRRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2=C1 CC1=CC=C(C)CC1;CO IMPPAT3_PHYID014852 CID_101927009 Ajmalicidine ajmalicidine|amalicidine(1-carbomethoxy-17alpha-hydroxy-16-decarbomethoxy-16,17-dihydroajmalicine) CID_101927009 ZINC000238747793 COC(=O)n1c2ccccc2c2c1[C@@H]1C[C@@H]3C[C@@H](O)O[C@H]([C@H]3CN1CC2)C COC=O)ncccccc6cc9[C@@H]C[C@@H]C[C@@H]O)O[C@H][C@H]6CN%10CC%14)))))C InChI=1S/C21H26N2O4/c1-12-16-11-22-8-7-15-14-5-3-4-6-17(14)23(21(25)26-2)20(15)18(22)9-13(16)10-19(24)27-12/h3-6,12-13,16,18-19,24H,7-11H2,1-2H3/t12-,13+,16+,18-,19-/m0/s1 HVGMWXRXQCDMCS-ASVZHYIHSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 c1ccc2c3c([nH]c2c1)C1CC2CCOCC2CN1CC3 cn(C(=O)OC)c;C[C@@H](O)OC;CN(C)C IMPPAT3_PHYID014853 CID_131881743 [(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate ajmalimine (21-trimethoxybenzoyl ajmaline)|ajmalimine CID_131881743 CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@]2([C@H]3N(C)c3c2cccc3)C1 CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@][C@H]7NC)cc5cccc6))))))))C5 InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24-,26-,27+,28+,30+/m0/s1 JCRQPLRRHXVYJF-IBICUDAGSA-N CC(CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3)C1CCCCC1 OC(OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3)C1CCCCC1 O=C(OC1C2C3CCN4C2CC12c1ccccc1NC2C4C3)c1ccccc1 C[C@@H](O)N(C)C;cC(=O)OC;cOC;cN(C)C IMPPAT3_PHYID014854 CID_102278633 Ajmalinimine ajmalinimine|ajmalinimine CID_102278633 CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]2([C@H]3N(C)c3c2cc(cc3)C(=O)C)C1 CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@@H]6[C@@H]OC=O)C)))[C@][C@H]7NC)cc5cccc6))C=O)C))))))))C5 InChI=1S/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/m0/s1 HCAKSQLCJKRVQI-SJXKWLFXSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@@H](O)N(C)C;CC(=O)OC;cN(C)C;cC(C)=O IMPPAT3_PHYID014855 CAS_85612-35-7 Indobine indobine O=C(CCc1c[nH]c2c1cccc2)OCc1ccccc1 O=CCCcc[nH]cc5cccc6)))))))))))OCcccccc6 InChI=1S/C18H17NO2/c20-18(21-13-14-6-2-1-3-7-14)11-10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,19H,10-11,13H2 FLEDMTNAZUAUSS-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCC2CCCCC21 OC(CCC1CNC2CCCCC12)OCC1CCCCC1 O=C(CCc1c[nH]c2ccccc12)OCc1ccccc1 COC(C)=O;c[nH]c IMPPAT3_PHYID014856 CAS_109897-76-9 Indobinine indobinine O=C(OC1CCCCC1)CCc1c[nH]c2c1cccc2 O=COCCCCCC6)))))))CCcc[nH]cc5cccc6 InChI=1S/C17H21NO2/c19-17(20-14-6-2-1-3-7-14)11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2 WRQDMKSMJOELTQ-UHFFFAOYSA-N CC(CCC1CCC2CCCCC21)CC1CCCCC1 OC(CCC1CNC2CCCCC12)OC1CCCCC1 O=C(CCc1c[nH]c2ccccc12)OC1CCCCC1 COC(C)=O;c[nH]c IMPPAT3_PHYID014857 CID_184180 Rescinnamidine rescinnamidine CID_184180 ZINC000150662448 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)CCcccOC))ccc6)OC)))OC InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1 PYYLUPQQQNZLDO-LAFLMMDJSA-N CC(CCC1CCCCC1)CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 OC(CCC1CCCCC1)OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1 O=C(CCc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1 cOC;c[nH]c;CN(C)C;COC(C)=O;COC;CC(=O)OC IMPPAT3_PHYID014858 CID_102271366 12-Hydroxyajmaline 12-hydroxyajmaline CID_102271366 CC[C@H]1[C@@H]2CC3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)C2([C@H]3N(C)c3c2cccc3O)C1 CC[C@H][C@@H]CCN[C@@H]6O))[C@@H][C@H]6[C@@H]O)C[C@H]7NC)cc5cccc6O)))))))))C5 InChI=1S/C20H26N2O3/c1-3-9-10-7-12-17-20(11-5-4-6-14(23)16(11)21(17)2)8-13(15(10)18(20)24)22(12)19(9)25/h4-6,9-10,12-13,15,17-19,23-25H,3,7-8H2,1-2H3/t9-,10-,12?,13-,15-,17-,18+,19+,20?/m0/s1 RAGDTPVHROXSDN-KHDRFSGKSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 CN(C)[C@H](O)C;CO;cN(C)C;cO IMPPAT3_PHYID014859 CID_102004710 18-Beta-hydroxy-3-epi-alpha-yohimbine 18-beta-hydroxy-3-epi-alpha-yohimbine|18beta-hydroxy-3-epi-alpha-yohimbine|18-hydroxyepialloyohimbine|18-hydroxyepialloyohimbine CID_102004710 MolPort-044-754-106 COC(=O)[C@H]1[C@H]2C[C@H]3N(C[C@H]2C[C@H]([C@@H]1O)O)CCc1c3[nH]c2c1cccc2 COC=O)[C@H][C@H]C[C@H]NC[C@H]6C[C@H][C@@H]%10O))O)))))CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O4/c1-27-21(26)18-14-9-16-19-13(12-4-2-3-5-15(12)22-19)6-7-23(16)10-11(14)8-17(24)20(18)25/h2-5,11,14,16-18,20,22,24-25H,6-10H2,1H3/t11-,14+,16-,17-,18+,20+/m1/s1 MMVZFQGCDSDHSV-DOGZXOHNSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CN(C)C;CO;c[nH]c IMPPAT3_PHYID014860 CID_6452110 Isorauhimbine 3-epi-alpha-yohimbine|3-epi-α-yohimbine|isorauhimbine CID_6452110 CHEMBL465600 ZINC000409444133 SCHEMBL20139010 MolPort-035-705-647 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17-,18+,19+/m1/s1 BLGXFZZNTVWLAY-RIEHRDFOSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID014861 CID_163034550 6Alpha-Hydroxyraumacline 6alpha-Hydroxyraumacline|6alpha-hydroxyraumacline CID_163034550 CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@@H]1N[C@H]2[C@H](c2c1n(C)c1c2cccc1)O)O CC[C@@H]CO[C@H][C@H][C@H]6C[C@@H]N[C@H]6[C@H]cc6nC)cc5cccc6)))))))))O))))))))O InChI=1S/C20H26N2O3/c1-3-10-9-25-20(24)15-12(10)8-13-18-16(19(23)17(15)21-13)11-6-4-5-7-14(11)22(18)2/h4-7,10,12-13,15,17,19-21,23-24H,3,8-9H2,1-2H3/t10-,12+,13+,15+,17-,19+,20-/m1/s1 MRVRYGOAJGOYRP-FJFWSJDQSA-N C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 CO[C@@H](O)C;CNC;cn(C)c;CO IMPPAT3_PHYID014862 CID_11953964 1,2-Dihydrovomilenine 1,2-dihydrovomilenine|1,2-dihydrovomilenine reductase CID_11953964 CHEBI:17372 C/C=C\1/[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4OC(=O)C)(C3)c2c(N1)cccc2 C/C=C/[C@@H]O)N[C@@H]C[C@H]/6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5)cccc6 InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19?,20+,21+/m0/s1 DRMGJVPVCAJMDJ-OOGCYBINSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 C/C=C(\C)[C@@H](O)N(C)C;COC(C)=O;cNC IMPPAT3_PHYID014863 CID_10328 Indoline indoline CID_10328 CHEMBL388803 CHEBI:43295 ZINC000000967454 6DPT9AB2NK SCHEMBL5629 MolPort-001-769-771 c1ccc2c(c1)NCC2 cccccc6)NCC5 InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2 LPAGFVYQRIESJQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2c(c1)CCN2 cNC IMPPAT3_PHYID014864 CID_12442718 Reserpine N-Oxide renoxidine CID_12442718 ZINC000238775030 COc1ccc2c(c1)[nH]c1c2CC[N+]2([C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)[O-] COcccccc6)[nH]cc5CC[N+][C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OC)))OC))))))))))))))[O-] InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1 VRKGMHQUKPFVFT-DMUFBCNISA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CC[NH+]3CC2C1)c1ccccc1 cOC;c[nH]c;C[N+]([O-])(C)C;COC(C)=O;COC;cC(=O)OC IMPPAT3_PHYID014865 CID_6436266 Ajmalan-17-ol, 19,20-didehydro-, (17R,19E)-(9CI) tetraphyllicine CID_6436266 ZINC000033838203 C/C=C\1/CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1C)cccc2 C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6[C@H][C@@][C@@H]7O))C8)ccN5C))cccc6 InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,18-,19+,20+/m0/s1 VBEQZFNVRMPLSM-MVVFEDHTSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 C/C=C(/C)C;CN(C)C;CO;cN(C)C IMPPAT3_PHYID014866 CAS_482-94-0 Tetraphylline tetraphylline COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@H](C2)[C@H](C)OC=C1C(=O)OC COcccccc6)[nH]cc5CCN[C@H]6C[C@H][C@H]C6)[C@H]C)OC=C6C=O)OC InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17+,20-/m0/s1 KXEMQEGRZWUKJS-QIYNHLNTSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 cOC;c[nH]c;CN(C)C;COC(=O)C(=COC)C IMPPAT3_PHYID014867 CID_101094502 3-Oxorhazinilam 3-oxorhazinilam CID_101094502 CC[C@@]12CCC(=O)Nc3c(-c4c2n(C(=O)CC1)cc4)cccc3 CC[C@]CCC=O)Ncc-cc9nC=O)CC%13)))cc5)))))cccc6 InChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/t19-/m1/s1 TXWKUWXSHGUINF-LJQANCHMSA-N CC1CCC2CCC(C)C3CCC(C4CCCCC4C1)C23 OC1CCC2CCC(O)N3CCC(C4CCCCC4N1)C23 O=C1CCC2CCC(=O)n3ccc(c32)-c2ccccc2N1 cNC(=O)C;cn(c)C(=O)C IMPPAT3_PHYID014868 CID_101285202 Swertiaside swertiaside CID_101285202 ZINC000238766837 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)OC(=O)c2cccc(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@@H]C5)OC=O)cccccc6)O))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O12/c1-9-14(33-21(31)10-3-2-4-11(25)5-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8-9,12,14-19,22-28H,6-7H2,1H3,(H,29,30)/t9-,12+,14+,15+,16+,17+,18-,19+,22-,23-/m0/s1 BSMWQZICWPFTBG-IFJHVRIVSA-N CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1 OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1 O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;cC(=O)OC;cO IMPPAT3_PHYID014869 CID_102420134 [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate 17-o-acetylnorajmaline CID_102420134 ZINC000004102220 CC[C@@H]1[C@@H](O)N2[C@@H]3[C@H]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4OC(=O)C)(C3)c2c(N1)cccc2 CC[C@@H][C@@H]O)N[C@@H][C@H][C@H]6C[C@H]6[C@H][C@@][C@@H]7OC=O)C))))C8)ccN5)cccc6 InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17+,18-,19+,20+,21+/m0/s1 VAOXSMUPPRUEKF-FJAUVILBSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@@H](O)N(C)C;CC(=O)OC;cNC IMPPAT3_PHYID014870 CID_11001876 [(1S,12S,13S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol gardnerine CID_11001876 ZINC000033956417 OC[C@@H]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3ccc(c1)OC OC[C@@H][C@@H]Ccc[C@H]N6C/C=C/C))/[C@@H]%10C6))))))[nH]cc5cccc6)OC InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,14,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t14-,16-,18-,19-/m0/s1 RBALEJFQJCAPLN-WPCHUPFMSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 CO;CN(C)C;C/C=C(/C)C;c[nH]c;cOC IMPPAT3_PHYID014871 CID_11266327 (+)-Vellosimine vellosimine CID_11266327 CHEBI:18057 ZINC000005037485 04956U0JGH C/C=C\1/CN2[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))C=O InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1 MHASSCPGKAMILD-VICVVEARSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;c[nH]c;CC=O IMPPAT3_PHYID014872 CID_11312435 Rhazinilam rhazinilam CID_11312435 CHEMBL302501 SCHEMBL4908273 CC[C@@]12CCCn3c2c(-c2ccccc2NC(=O)CC1)cc3 CC[C@]CCCnc6c-cccccc6NC=O)CC%17))))))))))cc5 InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1 VLQAFTDOIRUYSZ-LJQANCHMSA-N CC1CCC2CCCC3CCC(C4CCCCC4C1)C23 OC1CCC2CCCN3CCC(C4CCCCC4N1)C23 O=C1CCC2CCCn3ccc(c32)-c2ccccc2N1 cNC(=O)C;cn(c)C IMPPAT3_PHYID014873 CID_11404626 (1R,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol 3-hydroxysarpagine CID_11404626 ZINC000136888539 OC[C@@H]1[C@H]2C[C@@]3(N([C@H]1Cc1c3[nH]c3c1cc(O)cc3)C/C/2=C/C)O OC[C@@H][C@H]C[C@@]N[C@H]6Ccc6[nH]cc5ccO)cc6)))))))))))C/C/6=C/C)))))O InChI=1S/C19H22N2O3/c1-2-10-8-21-17-6-13-12-5-11(23)3-4-16(12)20-18(13)19(21,24)7-14(10)15(17)9-22/h2-5,14-15,17,20,22-24H,6-9H2,1H3/b10-2-/t14-,15+,17-,19+/m0/s1 FNKZQZYHQGWZAE-QLAMWHSJSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 CO;c[C@](O)(C)N(C)C;c[nH]c;cO;C/C=C(/C)C IMPPAT3_PHYID014874 CID_11723922 Raumacline raumacline CID_11723922 ZINC000034646033 CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@@H]1N[C@H]2Cc2c1n(C)c1c2cccc1)O CC[C@@H]CO[C@H][C@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6))))))))))))))))O InChI=1S/C20H26N2O2/c1-3-11-10-24-20(23)18-13(11)8-16-19-14(9-15(18)21-16)12-6-4-5-7-17(12)22(19)2/h4-7,11,13,15-16,18,20-21,23H,3,8-10H2,1-2H3/t11-,13+,15+,16+,18+,20-/m1/s1 HJYHBSXUKUQLLJ-SPDOYUGHSA-N C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 CO[C@@H](O)C;CNC;cn(C)c IMPPAT3_PHYID014875 CID_11953806 Vomilenine vomilenine CID_11953806 CHEBI:16408 SCHEMBL4411718 C/C=C/1\[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1C2C(OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 C/C=C\[C@@H]C[C@@H]N[C@@H]\6O))[C@@H]C6COC=O)C)))[C@]C7=Ncc5cccc6))))))))C5 InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19?,20+,21+/m0/s1 BERYBAUEDCRDKM-BOXZRVSGSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC1C1CC4(CC12)C3=Nc1ccccc14 C/C=C(\C)[C@@H](O)N(C)C;COC(C)=O;cN=C(C)C IMPPAT3_PHYID014876 CID_11972358 Glomeratose A glomeratose a CID_11972358 ZINC000137744997 MolPort-046-836-804 OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)/C=C/cccOC))ccc6)OC)))OC)))))))))))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1 PQHNJDATPYXLIX-JKCNAQEDSA-N CC(CCC1CCCCC1)CC1CCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1CCOC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1CCOC1OC1CCCCO1 CO;C[C@](O[C@H](C)OC)(C)OC;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID014877 CID_12304067 Isorauhimbinic acid isorauhimbinic acid CID_12304067 CHEMBL465592 ZINC000040394298 OC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1 OC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16-,17+,18+/m1/s1 AADVZSXPNRLYLV-IIIYPXSQSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 CC(=O)O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID014878 CID_124389564 [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate raucaffricine CID_124389564 ZINC000030724319 OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2[C@H]3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]/C=C/C))/[C@@H]C[C@@H]N6[C@@H][C@H]6[C@H][C@@]C5)C7=Ncc5cccc6)))))))))OC=O)C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,24+,25+,26-,27+/m0/s1 OSJPGOJPRNTSHP-RACSMSOZSA-N CC1C2CC3C(C1CC1CCCCC1)C1CC4(CC21)C1CCCCC1CC34 CC1C2CC3C4NC5CCCCC5C45CC2C(C5)N3C1OC1CCCCO1 C=C1C2CC3C4=Nc5ccccc5C45CC2C(C5)N3C1OC1CCCCO1 CO;C/C=C(\C)[C@@H](O[C@@H](C)OC)N(C)C;cN=C(C)C;CC(=O)OC IMPPAT3_PHYID014879 CID_124389565 [(1R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate vinorine CID_124389565 ZINC000030727486 C/C=C\1/CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2C1=Nc2c([C@]1([C@@H]4OC(=O)C)C3)cccc2 C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6C=Ncc[C@]5[C@@H]%10OC=O)C))))C%11))cccc6 InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+/m0/s1 CLDVMRAEPFQOSD-PCTANZRLSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC1C1CC4(CC12)C3=Nc1ccccc14 C/C=C(/C)C;CN(C)C;cN=C(C)C;CC(=O)OC IMPPAT3_PHYID014880 CID_13579079 [(1R,10S,12R,13R,14S,16S,17S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate perakine CID_13579079 ZINC000031997766 O=C[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1[C@H]2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1 O=C[C@@H][C@@H]C[C@@H]N[C@H]6C))[C@@H][C@H]6[C@@H]OC=O)C)))[C@]C7=Ncc5cccc6))))))))C5 InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1 GDXJMOGWONJRHL-AFXVYWMKSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)N=C1C3CC4CCN3C3CC12CC43 CC=O;CN(C)C;CC(=O)OC;cN=C(C)C IMPPAT3_PHYID014881 CID_15287521 3,4,5,6-Tetradehydroyohimbine 3,4,5,6-tetradehydroyohimbine CID_15287521 COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1Cc1n(C2)ccc2-c1nc1c2cccc1 COC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6CcnC6)ccc-c6ncc5cccc6 InChI=1S/C21H22N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,8-9,12,15,18-19,24H,6-7,10-11H2,1H3/t12-,15-,18-,19+/m0/s1 UWMTZXSCMQAECK-RMBDZISWSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3ccn4c(c-3nc2c1)CC1CCCCC1C4 COC(C)=O;CO;cn(c)C;cnc IMPPAT3_PHYID014882 CID_15942893 17-O-acetylajmaline 17-o-acetylajmaline CID_15942893 CHEBI:37674 CC[C@@H]1[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4OC(=O)C)(C3)c2c(N1C)cccc2 CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5C))cccc6 InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20?,21+,22+/m0/s1 SRISWFJLVRCABV-JFIZVOJDSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@@H](O)N(C)C;COC(C)=O;cN(C)C IMPPAT3_PHYID014883 CID_24893138 22-Norajmalan-17alpha,21alpha-diol norajmaline CID_24893138 CHEBI:7621 ZINC000005846869 CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3Nc3c2cccc3)C1 CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]O)[C@][C@H]7Ncc5cccc6))))))))C5 InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1 HIOAYNMZFIHQNS-DEKAJGEMSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 C[C@@H](O)N(C)C;CO;cNC IMPPAT3_PHYID014884 CID_251566 Raunescine raunescine CID_251566 ZINC000004804521 0063SJ21TG SCHEMBL7573540 COC(=O)[C@@H]1[C@@H](O)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC COC=O)[C@@H][C@@H]O)[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1 UGMYHMZSPHJQHL-UTYXIPFNSA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 cOC;COC(C)=O;CO;CN(C)C;c[nH]c;cC(=O)OC IMPPAT3_PHYID014885 CID_44567645 Vincoside lactam vincoside lactam CID_44567645 CHEMBL480522 OC[C@H]1O[C@@H](OC2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=C[C@H][C@H]6C=C)))C[C@@H]NC6=O))CCcc6[nH]cc5cccc6))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25?,26+/m1/s1 LBRPLJCNRZUXLS-KUPDLJLDSA-N CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3CC12 OC1C2COC(OC3CCCCO3)CC2CC2C3NC4CCCCC4C3CCN12 O=C1C2=COC(OC3CCCCO3)CC2CC2c3[nH]c4ccccc4c3CCN12 CO;CN(C)C(=O)C1=COC(O[C@@H](C)OC)CC1;C=CC;c[nH]c IMPPAT3_PHYID014886 CID_5460548 (16S)-Sarpagan-17-ol 16-epinormacusine b CID_5460548 C/C=C\1/CN2[C@@H]3[C@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO C/C=C/CN[C@@H][C@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 VXTDUGOBAOLMED-MIOJWWSHSA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;CN(C)C;c[nH]c;CO IMPPAT3_PHYID014887 CID_71676045 7-Epiloganin 7-epiloganin CID_71676045 ZINC000068590035 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@@H]C5)O)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1 AMBQHHVBBHTQBF-SFBCHFHNSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID014888 CID_72131 Yohimbic Acid yohimbinic acid CID_72131 CHEMBL148824 CHEBI:35633 ZINC000003881708 35FAV1EVEG SCHEMBL571103 MolPort-002-507-235 OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 OC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1 AADVZSXPNRLYLV-GKMXPDSGSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 CC(=O)O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID014889 CID_72338 Rauniticine rauniticine CID_72338 CHEMBL486933 ZINC000053147419 SCHEMBL17088320 COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C COC=O)C=CO[C@@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16+,19+/m1/s1 GRTOGORTSDXSFK-OYWVLEMYSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c IMPPAT3_PHYID014890 CID_21724884 Ajmalidine ajmalidine CID_21724884 MolPort-044-754-095 CC[C@@H]1[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4=O)(C3)c2c(N1C)cccc2 CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7=O))C8)ccN5C))cccc6 InChI=1S/C20H24N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-17,19,24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,19+,20+/m0/s1 JLUFXYAXVHAFTF-YNSIMGNASA-N CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3 OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3 O=C1C2C3CCN4C2CC12c1ccccc1NC2C4C3 C[C@@H](O)N(C)C;CC(=O)C;cN(C)C IMPPAT3_PHYID014891 CID_251562 Pseudoyohimbine pseudoyohimbine CID_251562 CHEMBL4296988 CHEBI:141949 ZINC000003872147 PJ26Z3D476 SCHEMBL564021 COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18-,19+/m0/s1 BLGXFZZNTVWLAY-AECJZGCLSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 COC(C)=O;CO;CN(C)C;c[nH]c IMPPAT3_PHYID014892 CID_251565 Isoraunescine isoraunescine CID_251565 CHEMBL503839 ZINC000004804520 COC(=O)[C@@H]1[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H](O)C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@@H][C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@H]O)C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1 ULKKVMYTACUXQA-UTYXIPFNSA-N CC(CC1CCC2CC3CCC4C5CCCCC5CC4C3CC2C1)C1CCCCC1 OC(OC1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1)C1CCCCC1 O=C(OC1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1)c1ccccc1 COC(C)=O;c[nH]c;cC(=O)OC;cOC;CO;CN(C)C IMPPAT3_PHYID014893 CHEMSPIDER_16736297 Pseudoreserpine pseudoreserpine COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)O)OC(=O)c1cc(OC)c(c(c1)OC)OC COcccccc6)[nH]cc5CCNC6CCCC6)CCCC6C=O)OC))))O))OC=O)cccOC))ccc6)OC)))OC InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 DNXIKVLOVZVMQF-UHFFFAOYSA-N CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 cOC;c[nH]c;CN(C)C;COC(C)=O;CO;cC(=O)OC IMPPAT3_PHYID014894 CID_168978 Raubasine hydrochloride γ-yohimbine CID_168978 CHEMBL1554397 I0V9KZN41X SCHEMBL4135134 COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C.Cl COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C.Cl InChI=1S/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H/t12-,15-,16+,19-;/m0./s1 YWPZOTNKHMBWPD-QAWKRFFXSA-N C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 COC(=O)C(=COC)C;CN(C)C;c[nH]c;Cl IMPPAT3_PHYID014895 CID_343060 Densiflorine densiflorine|Densiflorine CID_343060 COc1cc(c(cc1OC)CCN(C)C)C1C(=O)c2c(C1=O)ccc1c2OCO1 COcccccc6OC))))CCNC)C)))))CC=O)ccC5=O))cccc6OCO5 InChI=1S/C22H23NO6/c1-23(2)8-7-12-9-16(26-3)17(27-4)10-14(12)18-20(24)13-5-6-15-22(29-11-28-15)19(13)21(18)25/h5-6,9-10,18H,7-8,11H2,1-4H3 OALWQTMURSABLQ-UHFFFAOYSA-N CC1C2CCC3CCCC3C2C(C)C1C1CCCCC1 OC1C2CCC3OCOC3C2C(O)C1C1CCCCC1 O=C1c2ccc3c(c2C(=O)C1c1ccccc1)OCO3 cOC;CN(C)C;cC(=O)C;c1cOCO1 IMPPAT3_PHYID014896 CID_5273472 Cinnamamide cinnamamide CID_5273472 CHEBI:76320 ZINC000001665286 Y0JET56H7N SCHEMBL159753 MolPort-000-860-828 NC(=O)/C=C/c1ccccc1 NC=O)/C=C/cccccc6 InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+ APEJMQOBVMLION-VOTSOKGWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(N)=O IMPPAT3_PHYID014897 CID_344133 2-Anilino-4-phenylimino-naphthalen-1-one lutinine|Lutinine CID_344133 O=C1C(=C/C(=N\c2ccccc2)/c2c1cccc2)Nc1ccccc1 O=CC=C/C=N\cccccc6)))))))/cc6cccc6))))))))Ncccccc6 InChI=1S/C22H16N2O/c25-22-19-14-8-7-13-18(19)20(23-16-9-3-1-4-10-16)15-21(22)24-17-11-5-2-6-12-17/h1-15,24H/b23-20+ QOTVFAGFCXDHJR-BSYVCWPDSA-N CC1C(CC2CCCCC2)CC(CC2CCCCC2)C2CCCCC12 OC1C(NC2CCCCC2)CC(NC2CCCCC2)C2CCCCC12 O=C1C(Nc2ccccc2)=CC(=Nc2ccccc2)c2ccccc21 c/N=C1\C=C(Nc)C(=O)cc1 IMPPAT3_PHYID014898 CID_202193 5-Phenyl-2-oxazolidinone resedine|Resedine CID_202193 SCHEMBL4429 MolPort-008-644-226 O=C1NCC(O1)c1ccccc1 O=CNCCO5)cccccc6 InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11) ARILQDNHZGKJBK-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C1 OC1NCC(C2CCCCC2)O1 O=C1NCC(c2ccccc2)O1 O=C1NCCO1 IMPPAT3_PHYID014899 CID_70267 2-(Aminomethyl)phenol 2-hydroxybenzylamine CID_70267 CHEMBL155572 ZINC000000153936 696R5N4NRM SCHEMBL110156 MolPort-000-159-445 NCc1ccccc1O NCcccccc6O InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2 KPRZOPQOBJRYSW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;cO IMPPAT3_PHYID014900 CID_12742404 2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione Emodin, 2-acctyl|2-acetylemodin CID_12742404 ZINC000013307165 SCHEMBL16226740 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)C(=O)C OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))C=O)C InChI=1S/C17H12O6/c1-6-3-9-14(16(22)12(6)7(2)18)17(23)13-10(15(9)21)4-8(19)5-11(13)20/h3-5,19-20,22H,1-2H3 OJBWMXFOIJKIJP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c;cC(C)=O IMPPAT3_PHYID014901 CID_361512 Omega-hydroxyemodin citreorosein CID_361512 CHEMBL290932 CHEBI:81348 ZINC000005812872 O2H2Z421AP SCHEMBL18048123 MolPort-019-931-672 OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O OCcccO)ccc6)C=O)ccC6=O))cO)ccc6)O InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2 YQHZABGPIPECSQ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID014902 CID_160717 Questin questin|Questin CID_160717 CHEMBL453315 CHEBI:16200 7Z6321X03I SCHEMBL15676283 MolPort-046-158-493 COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C COcccO)ccc6C=O)ccC6=O))cccc6O)))C InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 UUNPIWCQMVNINR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID014903 CID_147621 Questinol questinol|Questinol CID_147621 CHEBI:81349 ZINC000005999029 SCHEMBL16226232 OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)O OCcccO)ccc6)C=O)ccC6=O))cOC))ccc6)O InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3 SNBGJGNOQURXCI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c;cOC IMPPAT3_PHYID014904 CHEMSPIDER_4478687 Polygoacetophenoside Polygoacetophenoside OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)C(=O)C)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO)cccc6O))C=O)C)))O))))))[C@@H][C@@H][C@@H]6O))O))O InChI=1S/C14H18O10/c1-4(16)8-5(17)2-6(18)13(10(8)20)24-14-12(22)11(21)9(19)7(3-15)23-14/h2,7,9,11-12,14-15,17-22H,3H2,1H3/t7-,9-,11-,12-,14+/m1/s1 ZUWXQUMKYTWEHJ-XZXQKGGASA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;cC(C)=O IMPPAT3_PHYID014905 CID_5316774 Polygonimitin B polygonimitin b CID_5316774 CHEBI:81347 ZINC000033830763 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)cc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccc6)C))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 WMAOOSUVFZELAH-CMWLGVBASA-N CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21 OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21 O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID014906 CID_160803 Maesopsin maesopsin|Maesopsin CID_160803 CHEMBL462109 SCHEMBL9957960 Oc1ccc(cc1)CC1(O)Oc2c(C1=O)c(O)cc(c2)O Occcccc6))CCO)OccC5=O))cO)ccc6)O InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2 LOFYFDPXORJJEE-UHFFFAOYSA-N CC1C(CC2CCCCC2)CC2CCCCC21 OC1C(CC2CCCCC2)OC2CCCCC21 O=C1c2ccccc2OC1Cc1ccccc1 cO;CC1(O)OccC1=O IMPPAT3_PHYID014907 CID_10148 Cynodontin cynodontin|Cynodontin CID_10148 CHEMBL1968934 ZINC000004995654 XV8PGZ10OT SCHEMBL9172388 Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O CcccO)ccc6O))C=O)ccC6=O))cO)ccc6O InChI=1S/C15H10O6/c1-5-4-8(18)11-12(13(5)19)15(21)10-7(17)3-2-6(16)9(10)14(11)20/h2-4,16-19H,1H3 NFQXCHAJWVRYND-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID014908 CID_14466529 Repin repin CID_14466529 CHEMBL485807 C=C1C(=O)O[C@H]2[C@H]1[C@H](CC(=C)[C@H]1[C@@H]2[C@]2(OC2)[C@H](C1)O)OC(=O)[C@@]1(C)OC1 C=CC=O)O[C@H][C@H]5[C@H]CC=C)[C@H][C@@H]7[C@]OC3))[C@H]C5)O)))))))OC=O)[C@@]C)OC3 InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18-,19+/m0/s1 HQZJODBJOBTCPI-BQPPTCRNSA-N CC(CC1CC(C)C2CCC3(CC3)C2C2CC(C)C(C)C12)C1CC1 CC1CC(OC(O)C2CO2)C2C(C)C(O)OC2C2C1CCC21CO1 C=C1CC(OC(=O)C2CO2)C2C(=C)C(=O)OC2C2C1CCC21CO1 C=C1CCOC1=O;C=C(C)C;C[C@]1(C)CO1;CO;C[C@@]1(C(=O)OC)CO1 IMPPAT3_PHYID014909 CID_101967123 Acrorepiolide acrorepiolide CID_101967123 OCC(=C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C(C(C2)O)(C)O OCC=C)C=O)OCCC=C)CCCC7C=C)C=O)O5)))))CCC5)O))C)O InChI=1S/C19H24O7/c1-8-5-12(25-17(22)9(2)7-20)14-10(3)18(23)26-16(14)15-11(8)6-13(21)19(15,4)24/h11-16,20-21,24H,1-3,5-7H2,4H3 DGPKYTSMLWPRJT-UHFFFAOYSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CO;C=C(C)C(=O)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID014910 CID_100281 Chlorohyssopifolin A hyrcanin CID_100281 ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1C1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@](CCl)(O)C ClC[C@@]O)[C@@H]O)C[C@@H][C@H]5COC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)[C@]CCl))O)C InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15?,18-,19+/m0/s1 NUVAJKJDTZTFLK-JZEHSGLZSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CCl;CO;C=C1CCOC1=O;C=C(C)C;COC(C)=O IMPPAT3_PHYID014911 CID_184678 Chlororepdiolide chlororepdiolide CID_184678 ZINC000005158265 ClC[C@]1(O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC(=C)[C@@H]2[C@H]([C@@H]1O)O)OC(=O)C(=C)C ClC[C@]O)[C@@H][C@H]OC=O)C=C)[C@@H]5[C@H]CC=C)[C@@H]%10[C@H][C@@H]%13O))O)))))OC=O)C=C)C InChI=1S/C19H23ClO7/c1-7(2)17(23)26-10-5-8(3)11-13(15-12(10)9(4)18(24)27-15)19(25,6-20)16(22)14(11)21/h10-16,21-22,25H,1,3-6H2,2H3/t10-,11-,12+,13-,14+,15-,16-,19-/m0/s1 ADYLGDMJIHJMCB-SQBHYDKLSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CCl;CO;C=C1CCOC1=O;C=C(C)C;C=C(C)C(=O)OC IMPPAT3_PHYID014912 CID_442140 Acroptilin acroptilin CID_442140 CHEBI:2439 ZINC000004097986 ClC[C@](C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@H](C2)O)OC1)(O)C ClC[C@]C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@H]C5)O))OC3))))))))))O)C InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1 RFRUYYQMUJRBAN-LKUPFZQBSA-N CC1CC2C(CCC(C)C3CCC4(CC4)C32)C1C CC1CCC2C(C)C(O)OC2C2C1CCC21CO1 C=C1C(=O)OC2C1CCC(=C)C1CCC3(CO3)C12 CCl;COC(C)=O;C=C(C)C;C=C1CCOC1=O;C[C@]1(C)CO1;CO IMPPAT3_PHYID014913 CID_91749980 12-Hydroxy-beta-caryophyllene acetate 12-hydroxy- β -caryophyllene acetate CID_91749980 CC(=O)OCC1(C)C[C@H]2[C@H]1CC/C(=C\CCC2=C)/C CC=O)OCCC)C[C@H][C@H]4CC/C=C\CCC9=C)))))/C InChI=1S/C17H26O2/c1-12-6-5-7-13(2)15-10-17(4,11-19-14(3)18)16(15)9-8-12/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-/t15-,16-,17?/m1/s1 VKTLOEXWZVKMMV-ZLLFSJMBSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 COC(C)=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID014914 CID_92990 Quebrachamine quebrachamine|Quebrachamine|(-)quebrachamine CID_92990 CHEMBL552709 CHEBI:110 7M37I29KEU SCHEMBL3412706 CC[C@@]12CCCN(C2)CCc2c(CC1)[nH]c1c2cccc1 CC[C@]CCCNC6)CCccCC%11))[nH]cc5cccc6 InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1 FDNDLNFGITWTOZ-LJQANCHMSA-N C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 CN(C)C;c[nH]c IMPPAT3_PHYID014915 CID_6436282 10-Hydroxyakuammicine sewarine CID_6436282 ZINC000033953238 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C/C)/CN2CC4)cc(cc3)O COC=O)C=CNcc[C@]5[C@@H]C[C@H]9/C=C/C))/CN6CC9)))))))))cccc6))O InChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3+/t13-,16-,20+/m0/s1 BVYFBTHLXBZJTR-DQRCLVLDSA-N CC1CC2CCC34C(CC1CC23)CC1CCCCC14 CC1CN2CCC34C(CC1CC23)NC1CCCCC14 C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14 cNC(=C(C(=O)OC)C)C;C/C=C(\C)C;CN(C)C;cO IMPPAT3_PHYID014916 CID_10101080 dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate tetrahydrosecamine CID_10101080 CHEMBL455539 CCC1CCCN(C1)CCc1c2ccccc2[nH]c1[C@]1(CC[C@H](c2n1c1ccccc1c2CCN1CCCC(C1)CC)C(=O)OC)C(=O)OC CCCCCCNC6)CCccccccc6[nH]c9[C@]CC[C@H]cn6cccccc6c9CCNCCCCC6)CC))))))))))))))))))C=O)OC))))))C=O)OC InChI=1S/C42H56N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,15-18,29-30,35,43H,5-6,11-14,19-28H2,1-4H3/t29?,30?,35-,42-/m1/s1 HWBGBIQGALATDY-OIVLGYHJSA-N C1CCC(CCC2C3CCCCC3CC2C2CCCC3C(CCC4CCCCC4)C4CCCCC4C23)CC1 C1CCN(CCC2C3CCCCC3NC2C2CCCC3C(CCN4CCCCC4)C4CCCCC4N32)CC1 c1ccc2c(CCN3CCCCC3)c(C3CCCc4c(CCN5CCCCC5)c5ccccc5n43)[nH]c2c1 CN(C)C;COC(C)=O;c[nH]c;cn(c)C IMPPAT3_PHYID014917 CID_101967159 Rhazimal rhazimal|Rhazimal CID_101967159 COC(=O)[C@@]1(C=O)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C\C)cccc5 COC=O)[C@@]C=O))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C\C))))))))cccc6 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3+/t15?,17-,20?,21+/m0/s1 NOKTUSVPNZHPFL-SDJMGDKMSA-N CC1CC2CCC34CC1CC2C3CC1CCCCC14 CC1CN2CCC34CC1CC2C3NC1CCCCC14 C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 COC(C)=O;CC=O;cN=C(C)C;CN(C)C;C/C=C(\C)C IMPPAT3_PHYID014918 CID_6443646 Rhazimine rhazimine CID_6443646 COC(=O)[C@]12C=Nc3c(C42CCN2[C@@H](C[C@H]1/C(=C\C)/C2)C4=O)cccc3 COC=O)[C@@]C=NccC6CCN[C@@H]C[C@H]%12/C=C\C))/C6))))C6=O)))))))cccc6 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-12-21(20,19(25)26-2)15(13)10-17(23)18(20)24/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20?,21-/m0/s1 NOEROADCEPGVQJ-NWIDGOBQSA-N CC1CC2CCC34C(C)C2CC1C3CCC1CCCCC14 CC1CN2CCC34C(O)C2CC1C3CNC1CCCCC14 C=C1CN2CCC34C(=O)C2CC1C3C=Nc1ccccc14 COC(C)=O;cN=CC;CN(C)C;C/C=C(/C)C;CC(=O)C IMPPAT3_PHYID014919 CID_12444819 2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, methyl ester, (7S-(7R*,9S*))- vincadine|Vincadine CID_12444819 ZINC000085982299 COC(=O)[C@@H]1C[C@]2(CC)CCCN(C2)CCc2c1[nH]c1c2cccc1 COC=O)[C@@H]C[C@]CC))CCCNC6)CCcc%11[nH]cc5cccc6 InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1 JFLTVMWSBAMWAW-UTKZUKDTSA-N C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 COC(C)=O;CN(C)C;c[nH]c IMPPAT3_PHYID014920 CID_11530478 15beta-Hydroxyvincadifformine 15beta-hydroxyvincadifformine CID_11530478 ZINC000138487833 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)CCN2CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)CCN6CC9)))))))))cccc6 InChI=1S/C21H26N2O3/c1-3-20-12-13(18(25)26-2)17-21(14-6-4-5-7-15(14)22-17)9-11-23(19(20)21)10-8-16(20)24/h4-7,16,19,22,24H,3,8-12H2,1-2H3/t16-,19+,20-,21+/m1/s1 WIULGYANQGQQJM-RCOXNQKVSA-N C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 cNC(=C(C(=O)OC)C)C;CO;CN(C)C IMPPAT3_PHYID014921 CID_12314913 Strictanol strictanol|Strictanol CID_12314913 ZINC000196582641 CC[C@@]12CCCN(C2)CC[C@]2(C(=Nc3c2cccc3)CC1)O CC[C@]CCCNC6)CC[C@]C=Ncc5cccc6)))))))CC%11)))O InChI=1S/C19H26N2O/c1-2-18-9-5-12-21(14-18)13-11-19(22)15-6-3-4-7-16(15)20-17(19)8-10-18/h3-4,6-7,22H,2,5,8-14H2,1H3/t18-,19+/m1/s1 QNNPSMFAKZAUMA-MOPGFXCFSA-N C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 c1ccc2c(c1)N=C1CCC3CCCN(CCC12)C3 cN=C(C)C;CO;CN(C)C IMPPAT3_PHYID014922 CID_442731 Pulmatin chrysophanol-8-o-beta-d-glucopyranoside|pulmatin|chrysophanol-8-o-β-d-glucopyranoside|Pulmatin|8-o-β-d-glucosides of chrysophanol CID_442731 CHEMBL443804 CHEBI:3688 ZINC000004098657 5D9G301STW MolPort-035-705-748 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1 WMMOMSNMMDMSRB-JNHRPPPUSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cO[C@@H](C)OC;cC(=O)c;cO IMPPAT3_PHYID014923 CID_4430533 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol desoxyrhaponticin CID_4430533 OCC1OC(Oc2cc(C=Cc3ccc(cc3)OC)cc(c2)O)C(C(C1O)O)O OCCOCOcccC=Ccccccc6))OC))))))))ccc6)O)))))))CCC6O))O))O InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3 MFMQRDLLSRLUJY-UHFFFAOYSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 CO;cOC(C)OC;cC=Cc;cOC;cO IMPPAT3_PHYID014924 CID_6255462 (E)-5-(4-Methoxystyryl)benzene-1,3-diol 35-dihydroxy-4-methoxystilbene|desoxyrhapontigenin CID_6255462 CHEMBL291501 ZINC000003978779 SCHEMBL563261 MolPort-003-666-051 COc1ccc(cc1)/C=C/c1cc(O)cc(c1)O COcccccc6))/C=C/cccO)ccc6)O InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ IHVRWFJGOIWMGC-NSCUHMNNSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;c/C=C/c;cO IMPPAT3_PHYID014925 CID_5320954 Rhapontigenin rhapontigenin CID_5320954 CHEMBL113029 CHEBI:174376 ZINC000026981407 SCHEMBL1486816 MolPort-009-019-565 COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O COcccccc6O)))/C=C/cccO)ccc6)O InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ PHMHDRYYFAYWEG-NSCUHMNNSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 C(=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/c IMPPAT3_PHYID014926 CID_637213 Rhapontin rhaponticin|rhapontin|Rhapontin CID_637213 CHEMBL109266 CHEBI:8824 ZINC000003983954 K691M2Z08V SCHEMBL160068 MolPort-003-666-052 OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occc/C=C/cccccc6)O))OC))))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 GKAJCVFOJGXVIA-DXKBKAGUSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 CO;cO[C@@H](C)OC;c/C=C/c;cO;cOC IMPPAT3_PHYID014927 CID_128839 6-O-Galloylglucose 6-o-galloyl-glucose CID_128839 CHEMBL1221848 SCHEMBL3228891 O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O O=C[C@@H][C@H][C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O))O))O))O InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1 SMZJCCHIPATQCN-LUTQBAROSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O;cC(=O)OC;cO;CO IMPPAT3_PHYID014928 CID_147295 Aloe-emodin-glucoside aloe-emodin-8-mono-beta-d-glucoside CID_147295 ZINC000031430412 OC[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)ccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCcccO)ccc6)C=O)ccC6=O))cO)ccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 ASQHVCDULHERIH-JNHRPPPUSA-N CC1C2CCCCC2C(C)C2CC(CCC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(COC3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(COC3CCCCO3)ccc21 CO;CO[C@@H](C)OC;cO;cC(=O)c IMPPAT3_PHYID014929 CID_5317644 Aloe-emodin-8-O-beta-D-glucopyranoside aloe-emodin-8-o-beta-d-glucopyranoside|aloe-emodin-8-glycoside CID_5317644 CHEMBL454428 ZINC000033831430 MolPort-039-338-462 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)ccC6=O))cccc6O)))CO))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 KIZBWUUJNJEYCM-JNHRPPPUSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cO[C@@H](C)OC;cC(=O)c;cO IMPPAT3_PHYID014930 CID_4484071 Physcionin physcionin|Physcionin CID_4484071 OCC1OC(Oc2cc(OC)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)C(C(C1O)O)O OCCOCOcccOC))ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))CCC6O))O))O InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3 POMKXWCJRHNLRP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cOC(C)OC;cOC;cC(=O)c;cO IMPPAT3_PHYID014931 CID_5320957 Rheidin A reidin a CID_5320957 Cc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)O CcccO)ccc6)CCcccccc6C=O)cc%10cccc6O)))C=O)O))))))))O)))))))ccC6=O))cO)ccc6)O InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39) RRIVQXPGYSPESH-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID014932 CID_119396 Rheinanthrone rhein anthrone CID_119396 CHEMBL421615 CHEBI:174546 ZINC000001636654 0YQK3WBH32 SCHEMBL12774642 Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O Occcccc6C=O)ccC6)cccc6O)))))))))))C=O)O InChI=1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20) OZFQHULMMDWMIV-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 cO;cC(=O)c;cC(=O)O IMPPAT3_PHYID014933 CID_9883304 Laccaic acid D laccaic acid d|Laccaic acid D CID_9883304 CHEBI:90194 ZINC000014814435 SCHEMBL2138871 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O OcccO)ccc6)C=O)ccC6=O))cC)ccc6)O))C=O)O InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23) DDTNCHWMNZLWKO-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c;cC(=O)O IMPPAT3_PHYID014934 CID_46173830 Sennoside D Sennoside D|sennoside d|sennoside d CID_46173830 CHEBI:80735 ZINC000169722602 420RX05469 OCc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCcccO)ccc6)[C@@H][C@@H]cccccc6C=O)cc%10cccc6O)))C=O)O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 ZFWOUNNKSHIAFK-MIIKWYNKSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO;cC(=O)c;cC(=O)O;cO[C@@H](C)OC IMPPAT3_PHYID014935 CID_14055559 1'-O-Galloylsucrose 1'-o-galloyl-sucrose|1'-o-galloylsucrose CID_14055559 OCC1OC(C(C1O)O)(COC(=O)c1cc(O)c(c(c1)O)O)OC1OC(CO)C(C(C1O)O)O OCCOCCC5O))O))COC=O)cccO)ccc6)O))O))))))))OCOCCO))CCC6O))O))O InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(16(29)13(26)10(4-21)33-19)5-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 XPQHIVBLCNQLEF-UHFFFAOYSA-N CC(CCC1(CC2CCCCC2)CCCC1)C1CCCCC1 OC(OCC1(OC2CCCCO2)CCCO1)C1CCCCC1 O=C(OCC1(OC2CCCCO2)CCCO1)c1ccccc1 CO;COC(OC(C)(C)OC)C;cC(=O)OC;cO IMPPAT3_PHYID014936 CID_14055557 6-O-Galloylsucrose 6-o-galloylsucrose CID_14055557 OCC1OC(C(C1O)O)(CO)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O OCCOCCC5O))O))CO))OCOCCOC=O)cccO)ccc6)O))O))))))))CCC6O))O))O InChI=1S/C19H26O15/c20-3-9-13(26)16(29)19(5-21,33-9)34-18-15(28)14(27)12(25)10(32-18)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 SNSUBUCSOCHKOG-UHFFFAOYSA-N CC(CCC1CCCC(CC2CCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCCO2)O1)C1CCCCC1 O=C(OCC1CCCC(OC2CCCO2)O1)c1ccccc1 CO;COC(OC(C)(C)OC)C;cC(=O)OC;cO IMPPAT3_PHYID014937 CID_14055547 6'-O-Galloylsucrose 6'-o-galloylsucrose CID_14055547 OCC1OC(OC2(CO)OC(C(C2O)O)COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O OCCOCOCCO))OCCC5O))O))COC=O)cccO)ccc6)O))O))))))))))))CCC6O))O))O InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(5-21)16(29)13(26)10(33-19)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 WIFUDQQHRFOMBC-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCC(OC2CCCCO2)O1)C1CCCCC1 O=C(OCC1CCC(OC2CCCCO2)O1)c1ccccc1 CO;COC(OC(C)(C)OC)C;cC(=O)OC;cO IMPPAT3_PHYID014938 CID_11306 1,5-Dimethylnaphthalene 1,5-dimethyl-naphthalene CID_11306 CHEMBL435106 CHEBI:48608 ZINC000001689598 60CM3233U9 SCHEMBL424167 MolPort-003-928-587 Cc1cccc2c1cccc2C Ccccccc6cccc6C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID014939 CID_121052 2-Phenylbenzaldehyde 2-phenylbenzaldehyde CID_121052 CHEMBL124879 ZINC000002383274 SCHEMBL96494 MolPort-001-760-079 O=Cc1ccccc1c1ccccc1 O=Ccccccc6cccccc6 InChI=1S/C13H10O/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-10H LCRCBXLHWTVPEQ-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cC=O IMPPAT3_PHYID014940 CID_223377 3,4-Dimethyl-3,4-hexanediol 3,4-dimethyl-hexan-3,4-diol CID_223377 SCHEMBL2821815 CCC(C(CC)(O)C)(O)C CCCCCC))O)C))O)C InChI=1S/C8H18O2/c1-5-7(3,9)8(4,10)6-2/h9-10H,5-6H2,1-4H3 RJOVKNVJGPMWDT-UHFFFAOYSA-N CO IMPPAT3_PHYID014941 CID_27940 3-Methyldibenzothiophene 3-methyl dibenzothiophene CID_27940 ZINC000002018369 SCHEMBL808361 Cc1ccc2c(c1)sc1c2cccc1 Ccccccc6)scc5cccc6 InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3 URUCEYZTJIJMLX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)SC1CCCCC12 c1ccc2c(c1)sc1ccccc12 csc IMPPAT3_PHYID014942 CID_5318088 Ampelopsin B ampelopsin b CID_5318088 CHEBI:76191 Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc(c1[C@@H](Cc3cc(c2)O)c1ccc(cc1)O)O Occcccc6))[C@H]Occ[C@@H]5cccO)ccc6[C@@H]Cc%11ccc%15)O)))))cccccc6))O)))))))O InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1 JJCVXDDMIRXVJA-YNOBPPCASA-N C1CCC(C2CC3CCCC4CC(C5CCCCC5)C(C5CCCCC25)C34)CC1 C1CCC(C2CC3CCCC4OC(C5CCCCC5)C(C5CCCCC25)C34)CC1 c1ccc(C2Cc3cccc4c3C(c3ccccc32)C(c2ccccc2)O4)cc1 cO;cOC IMPPAT3_PHYID014943 CID_442762 Physcion 8-gentiobioside physcion-8-o-beta-d-gentiobioside CID_442762 CHEMBL3634702 CHEBI:27598 ZINC000004098693 SCHEMBL4743854 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3C(=O)c3c(C4=O)cc(cc3O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 YMXXCMGLMRYEQD-BFTLVBKUSA-N CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cOC;cC(=O)c;cO IMPPAT3_PHYID014944 CID_5321255 Sennidin C sennidin c CID_5321255 XZ21W15V3Z OCc1cc(O)c2c(c1)C(c1c(C2=O)c(O)ccc1)C1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O OCcccO)ccc6)CccC6=O))cO)ccc6))))))Ccccccc6C=O)cc%10cccc6O)))C=O)O))))))))O InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39) PXSKWUOTHDALDG-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 CO;cO;cC(=O)O;cC(=O)c IMPPAT3_PHYID014945 CID_537321 2,3,3-Trimethyloctane 2,3,3-trimethyloctane CID_537321 SCHEMBL18584349 CCCCCC(C(C)C)(C)C CCCCCCCC)C))C)C InChI=1S/C11H24/c1-6-7-8-9-11(4,5)10(2)3/h10H,6-9H2,1-5H3 KFYWDCDWVPXXCA-UHFFFAOYSA-N IMPPAT3_PHYID014946 CID_76037 Hexadecane, 1,1-dimethoxy- 1,1-dimethoxyhexadecane CID_76037 ZINC000085836389 MHW26B8K0A SCHEMBL825730 CCCCCCCCCCCCCCCC(OC)OC CCCCCCCCCCCCCCCCOC))OC InChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19-2)20-3/h18H,4-17H2,1-3H3 LACZJJJYINHZIR-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID014947 CID_86540 3,8-Dimethylundecane 3,8-dimethylundecane CID_86540 CHEBI:84243 SCHEMBL4452107 CCCC(CCCCC(CC)C)C CCCCCCCCCCC))C))))))C InChI=1S/C13H28/c1-5-9-13(4)11-8-7-10-12(3)6-2/h12-13H,5-11H2,1-4H3 WOGVWUCXENBLIV-UHFFFAOYSA-N IMPPAT3_PHYID014948 CID_13533 2,3,4-Trimethylhexane 2,3,4-trimethylhexane CID_13533 SCHEMBL232596 CCC(C(C(C)C)C)C CCCCCC)C))C))C InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3 RUTNOQHQISEBGT-UHFFFAOYSA-N IMPPAT3_PHYID014949 CID_118950 Pyrazine, 2-methoxy-5-(2-methylpropyl)- 2-methoxy-5-(2-methylpropyl) pyrazine CID_118950 COc1cnc(cn1)CC(C)C COccnccn6))CCC)C InChI=1S/C9H14N2O/c1-7(2)4-8-5-11-9(12-3)6-10-8/h5-7H,4H2,1-3H3 UUQFBIDVEIWACK-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID014950 CID_545612 2,4,6-Trimethyloctane 2,4,6-trimethyloctane|2,4,6-trimethyl octaneb CID_545612 SCHEMBL671345 CCC(CC(CC(C)C)C)C CCCCCCCC)C)))C)))C InChI=1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3 XHNIFDXYGLPJLP-UHFFFAOYSA-N IMPPAT3_PHYID014951 CID_26057 2,2,3,3-Tetramethylhexane 2,2,3,3-tetramethylhexane CID_26057 J2LG2E3N3V SCHEMBL598979 CCCC(C(C)(C)C)(C)C CCCCCC)C)C))C)C InChI=1S/C10H22/c1-7-8-10(5,6)9(2,3)4/h7-8H2,1-6H3 RMQHJMMCLSJULX-UHFFFAOYSA-N IMPPAT3_PHYID014952 CID_6420372 Oxalic acid, butyl isohexyl ester butyl isohexyl ester oxalic acid CID_6420372 CCCCOC(=O)C(=O)OCCCC(C)C CCCCOC=O)C=O)OCCCCC)C InChI=1S/C12H22O4/c1-4-5-8-15-11(13)12(14)16-9-6-7-10(2)3/h10H,4-9H2,1-3H3 JYPCLOIOJBKFQA-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID014953 CID_36108 Hexane, 1-(pentyloxy)- 1-pentoxyhexane CID_36108 SCHEMBL198358 CCCCCOCCCCCC CCCCCOCCCCCC InChI=1S/C11H24O/c1-3-5-7-9-11-12-10-8-6-4-2/h3-11H2,1-2H3 ABMGECRLBPHGSD-UHFFFAOYSA-N COC IMPPAT3_PHYID014954 CID_6420354 Dodecyl propan-2-yl sulfite decyl-2-propyl ester sulfurous acid|dodecyl 2-propyl ester sulfurous acid|dodecyl- 2-propyl ester sulfurous acid|dodecyl hexyl ester oxalic acid|Sulfurous acid, dodecyl 2-propyl ester CID_6420354 CCCCCCCCCCCCOS(=O)OC(C)C CCCCCCCCCCCCOS=O)OCC)C InChI=1S/C15H32O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-19(16)18-15(2)3/h15H,4-14H2,1-3H3 XIDCDJNCSIIMNH-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID014955 CID_537752 1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane 1,5-dimethyl-7-oxabicyclo[4.1.0]heptane CID_537752 SCHEMBL5675298 CC1CCCC2(C1O2)C CCCCCCC6O3))C InChI=1S/C8H14O/c1-6-4-3-5-8(2)7(6)9-8/h6-7H,3-5H2,1-2H3 JECOGJBQQYXLLN-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 CC1OC1(C)C IMPPAT3_PHYID014956 CID_75486 Cyclohexyl benzoate cyclohexyl benzoate CID_75486 ZINC000001841253 D78VJ3UF7P SCHEMBL60478 O=C(c1ccccc1)OC1CCCCC1 O=Ccccccc6))))))OCCCCCC6 InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 DQZKGSRJOUYVPL-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(OC1CCCCC1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID014957 CID_6420247 Oxalic acid, allyl octyl ester allyl octyl ester oxalic acid CID_6420247 SCHEMBL2352256 CCCCCCCCOC(=O)C(=O)OCC=C CCCCCCCCOC=O)C=O)OCC=C InChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3 AKTXZSQBASLVEG-UHFFFAOYSA-N COC(=O)C(=O)OC;C=CC IMPPAT3_PHYID014958 CID_545928 Tridecanol, 2-ethyl-2-methyl- 2-ethyl-2-methyl tridecanol CID_545928 CCCCCCCCCCCC(CO)(CC)C CCCCCCCCCCCCCO))CC))C InChI=1S/C16H34O/c1-4-6-7-8-9-10-11-12-13-14-16(3,5-2)15-17/h17H,4-15H2,1-3H3 RHGHBLSDPQFOTE-UHFFFAOYSA-N CO IMPPAT3_PHYID014959 CID_34704 O-Decylhydroxylamine o-decyl hydroxylamine CID_34704 ZINC000002011426 SCHEMBL6725430 MolPort-025-494-294 CCCCCCCCCCON CCCCCCCCCCON InChI=1S/C10H23NO/c1-2-3-4-5-6-7-8-9-10-12-11/h2-11H2,1H3 MQNAOOIFODUDES-UHFFFAOYSA-N CON IMPPAT3_PHYID014960 CID_41310 5-Propyltridecane 5-propyltridecane CID_41310 SCHEMBL2991307 CCCCCCCCC(CCCC)CCC CCCCCCCCCCCCC))))CCC InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3 SCMYWAVVKSTDNI-UHFFFAOYSA-N IMPPAT3_PHYID014961 CID_24750 2-(Dodecyloxy)ethanol 2-(dodecyloxy)ethanol CID_24750 CHEMBL1201751 CHEBI:78770 ZINC000008437287 J89TKQ5R54 SCHEMBL77030 MolPort-003-925-350 CCCCCCCCCCCCOCCO CCCCCCCCCCCCOCCO InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 SFNALCNOMXIBKG-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID014962 CID_6420803 Sulfurous acid, butyl tridecyl ester butyl tridecyl ester sulfurous acid CID_6420803 CCCCCCCCCCCCCOS(=O)OCCCC CCCCCCCCCCCCCOS=O)OCCCC InChI=1S/C17H36O3S/c1-3-5-7-8-9-10-11-12-13-14-15-17-20-21(18)19-16-6-4-2/h3-17H2,1-2H3 XRVKVNPMLQRAQW-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID014963 CID_16492 Ethylene glycol monohexadecyl ether 2-hexadecoxyethanol CID_16492 ZINC000085428491 UO15AM5953 SCHEMBL185805 CCCCCCCCCCCCCCCCOCCO CCCCCCCCCCCCCCCCOCCO InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3 FSAMVJAGJWGWTQ-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID014964 CID_6420235 Oxalic acid, allyl pentadecyl ester allyl pentadecyl ester oxalic acid CID_6420235 CCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C CCCCCCCCCCCCCCCOC=O)C=O)OCC=C InChI=1S/C20H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20(22)19(21)23-17-4-2/h4H,2-3,5-18H2,1H3 QEGZQYNEAYSNMK-UHFFFAOYSA-N COC(=O)C(=O)OC;C=CC IMPPAT3_PHYID014965 CID_519405 5,7-Dimethylundecane 5,7-dimethylundecane CID_519405 SCHEMBL2504628 CCCCC(CC(CCCC)C)C CCCCCCCCCCC))))C)))C InChI=1S/C13H28/c1-5-7-9-12(3)11-13(4)10-8-6-2/h12-13H,5-11H2,1-4H3 AMMTZOCUKBWLJL-UHFFFAOYSA-N IMPPAT3_PHYID014966 CID_6420769 Sulfurous acid, butyl dodecyl ester sulfurous acid-2- butyl dodecyl ester CID_6420769 CCCCCCCCCCCCOS(=O)OCCCC CCCCCCCCCCCCOS=O)OCCCC InChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-12-13-14-16-19-20(17)18-15-6-4-2/h3-16H2,1-2H3 YAPWCTMDKNJQRU-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID014967 CID_537327 2,4,6-Trimethyldecane 2,4,6-trimethyl- decane|2,4,6-trimethyldecane|2,4,6-Trimethyldecane CID_537327 CHEBI:151078 SCHEMBL2852595 CCCCC(CC(CC(C)C)C)C CCCCCCCCCC)C)))C)))C InChI=1S/C13H28/c1-6-7-8-12(4)10-13(5)9-11(2)3/h11-13H,6-10H2,1-5H3 NPHSALVLRUCAFH-UHFFFAOYSA-N IMPPAT3_PHYID014968 CID_6420236 Oxalic acid, allyl hexadecyl ester allyl hexadecyl ester oxalic acid CID_6420236 CCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C CCCCCCCCCCCCCCCCOC=O)C=O)OCC=C InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21(23)20(22)24-18-4-2/h4H,2-3,5-19H2,1H3 CMTRXAQIIFRTCO-UHFFFAOYSA-N COC(=O)C(=O)OC;C=CC IMPPAT3_PHYID014969 CID_6420248 Oxalic acid, allyl undecyl ester allyl undecyl ester oxalic acid CID_6420248 CCCCCCCCCCCOC(=O)C(=O)OCC=C CCCCCCCCCCCOC=O)C=O)OCC=C InChI=1S/C16H28O4/c1-3-5-6-7-8-9-10-11-12-14-20-16(18)15(17)19-13-4-2/h4H,2-3,5-14H2,1H3 SUAQXXWHDKGTHX-UHFFFAOYSA-N COC(=O)C(=O)OC;C=CC IMPPAT3_PHYID014970 CID_521846 Tetrapentacontane tetrapentacontane CID_521846 ZINC000150349656 SCHEMBL199831 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C54H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3 OPRWEYHEIDHWGM-UHFFFAOYSA-N IMPPAT3_PHYID014971 CID_537044 Pentadecyl 2-bromoacetate pentadecyl ester bromoacetic acid CID_537044 CCCCCCCCCCCCCCCOC(=O)CBr CCCCCCCCCCCCCCCOC=O)CBr InChI=1S/C17H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18/h2-16H2,1H3 QNLZYSOOIVTZHT-UHFFFAOYSA-N COC(C)=O;CBr IMPPAT3_PHYID014972 CID_5363336 (3E)-3-Heptadecenal 3-heptadecenal CID_5363336 CCCCCCCCCCCCC/C=C/CC=O CCCCCCCCCCCCC/C=C/CC=O InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h14-15,17H,2-13,16H2,1H3/b15-14+ AAVNAKZCKBOHTQ-CCEZHUSRSA-N CC=O;C/C=C/C IMPPAT3_PHYID014973 CID_537284 Dichloroacetic acid, tridecyl ester tridecyl ester dichloroacetic acid CID_537284 CCCCCCCCCCCCCOC(=O)C(Cl)Cl CCCCCCCCCCCCCOC=O)CCl)Cl InChI=1S/C15H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(18)14(16)17/h14H,2-13H2,1H3 LRIQRZGEIGXXLL-UHFFFAOYSA-N COC(C)=O;CCl IMPPAT3_PHYID014974 CID_90470792 L-ascorbyl dipalmitate l-ascorbyl dipalmitate CID_90470792 CCCCCCCCCCCCCCCC(=O)OC[C@@H](C1OC(=O)C(=C1O)O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC=O)OC[C@@H]COC=O)C=C5O))O)))))OC=O)CCCCCCCCCCCCCCC InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3/t32-,37?/m0/s1 KQZNFGJQTPAURD-XRRNFBIGSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 COC(C)=O;O=C1OCC(O)=C1O;CC(=O)OC IMPPAT3_PHYID014975 CID_6420626 Oxalic acid, cyclobutyl heptadecyl ester cyclobutyl heptadecyl ester oxalic acid CID_6420626 CCCCCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1 CCCCCCCCCCCCCCCCCOC=O)C=O)OCCCC4 InChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)23(25)27-21-18-17-19-21/h21H,2-20H2,1H3 WVXPOWAITBXCHZ-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 COC(=O)C(=O)OC IMPPAT3_PHYID014976 CID_5364688 (Z)-14-Methylhexadec-8-enal (z)-14-methyl-8-hexadecenal CID_5364688 SCHEMBL593170 O=CCCCCCC/C=C\CCCCC(CC)C O=CCCCCCC/C=C\CCCCCCC))C InChI=1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5- HSGUJTMCFWXGAP-ALCCZGGFSA-N CC=O;C/C=C\C IMPPAT3_PHYID014977 CID_15507 1,2,3-Trimethylcyclohexane 1,2,3-trimethylcyclohexane CID_15507 SCHEMBL451346 CC1C(C)CCCC1C CCCC)CCCC6C InChI=1S/C9H18/c1-7-5-4-6-8(2)9(7)3/h7-9H,4-6H2,1-3H3 DQTVJLHNWPRPPH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID014978 CID_6420355 Propan-2-yl tridecyl sulfite 2-propyl tridecyl ester sulfurous acid|Sulfurous acid, 2-propyl tridecyl ester CID_6420355 CCCCCCCCCCCCCOS(=O)OC(C)C CCCCCCCCCCCCCOS=O)OCC)C InChI=1S/C16H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(17)19-16(2)3/h16H,4-15H2,1-3H3 OOONNLUBRNIRBT-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID014979 CID_525401 Pentafluoropropionic acid, hexadecyl ester hexadecyl ester pentafluoropropionic acid CID_525401 CCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F CCCCCCCCCCCCCCCCOC=O)CCF)F)F))F)F InChI=1S/C19H33F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17(25)18(20,21)19(22,23)24/h2-16H2,1H3 MKXNHVLXIYBJIK-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID014980 CID_6420808 Sulfurous acid, butyl octadecyl ester butyl octadecyl ester sulfurous acid|Sulfurous acid, butyl octadecyl ester CID_6420808 CCCCCCCCCCCCCCCCCCOS(=O)OCCCC CCCCCCCCCCCCCCCCCCOS=O)OCCCC InChI=1S/C22H46O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-26(23)24-21-6-4-2/h3-22H2,1-2H3 HHRDRZWGPXNDKO-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID014981 CID_17152 Decyl ether decyl ether CID_17152 ZINC000059063799 DA81HI310Z SCHEMBL93211 CCCCCCCCCCOCCCCCCCCCC CCCCCCCCCCOCCCCCCCCCC InChI=1S/C20H42O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 LTSWUFKUZPPYEG-UHFFFAOYSA-N COC IMPPAT3_PHYID014982 CHEMSPIDER_467949 Octadecyl ester pentafluoropropionic acid octadecyl ester pentafluoropropionic acid CCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F CCCCCCCCCCCCCCCCCCOC=O)CCF)F)F))F)F InChI=1S/C21H37F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19(27)20(22,23)21(24,25)26/h2-18H2,1H3 KNCMVQBRQJKYNM-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID014983 CID_6420627 Oxalic acid, cyclobutyl octadecyl ester cyclobutyl octadecyl ester oxalic acid CID_6420627 CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1 CCCCCCCCCCCCCCCCCCOC=O)C=O)OCCCC4 InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)24(26)28-22-19-18-20-22/h22H,2-21H2,1H3 XBDFFXWKUQOUQH-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 COC(=O)C(=O)OC IMPPAT3_PHYID014984 CID_5364438 (Z)-7-Hexadecenal (z)-7-hexadecenal|7-hexadecenal, (z) CID_5364438 ZINC000059725567 SCHEMBL557466 CCCCCCCC/C=C\CCCCCC=O CCCCCCCC/C=C\CCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9- BLJFSPZWKBTYHR-KTKRTIGZSA-N CC=O;C/C=C\C IMPPAT3_PHYID014985 CID_536357 Tridecyl trifluoroacetate n-tridecyl ester trifluoroacetic acid CID_536357 CCCCCCCCCCCCCOC(=O)C(F)(F)F CCCCCCCCCCCCCOC=O)CF)F)F InChI=1S/C15H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14(19)15(16,17)18/h2-13H2,1H3 DKWJQENYIDPCEX-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID014986 CHEMSPIDER_474872 Heptadecyl ester heptafluorobutanoic acid heptadecyl ester heptafluorobutanoic acid CCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F CCCCCCCCCCCCCCCCCOC=O)CCCF)F)F))F)F))F)F InChI=1S/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3 JMANSDFHCFBZBM-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID014987 CID_545963 1,54-Dibromotetrapentacontane 1,54-dibromo tetrapentacontane|1,54-dibromo-tetrapentacontane|1,54-Dibromotetrapentacontane CID_545963 BrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr BrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr InChI=1S/C54H108Br2/c55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56/h1-54H2 MYKPFQFCUJYEOQ-UHFFFAOYSA-N CBr IMPPAT3_PHYID014988 CID_21626477 Rhodionin rhodionin|Rhodionin CID_21626477 CHEMBL4097344 ZINC000045366404 889FQ29409 MolPort-039-141-319 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6O))occc6=O))O))cccccc6))O InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1 CIAXXTSXVCLEJK-JOEVVYSCSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID014989 CID_76959646 Rhodiosin rhodiosin|Rhodiosin CID_76959646 ZINC000212540889 BFG0D2RH6Z MolPort-046-760-710 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@@H]O[C@H][C@@H]6O))C)))OcccO)ccc6O))occc6=O))O))cccccc6))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1 WXBBQBYCUTXTJQ-ULMXTSOFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CC(OC4CCCCO4)CCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CC(OC4CCCCO4)CCO3)ccc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID014990 CID_22323960 Rosiridol rosiridol CID_22323960 SCHEMBL5907217 OC/C=C(/C(CC=C(C)C)O)\C OC/C=C/CCC=CC)C))))O))\C InChI=1S/C10H18O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10-12H,5,7H2,1-3H3/b9-6+ PTCYLOJKSMVJTR-RMKNXTFCSA-N CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID014991 CID_5282154 Laricitrin laricitrin|Laricitrin CID_5282154 CHEMBL2260151 CHEBI:31763 ZINC000006483599 SCHEMBL19213534 COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6O))O)))cocccO)ccc6c=O)c%10O))))O InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 CFYMYCCYMJIYAB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID014992 CID_12256 Ethyl isopropyl ether 2-ethoxypropane CID_12256 ZINC000002031650 SCHEMBL42798 MolPort-003-987-040 CCOC(C)C CCOCC)C InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3 XSJVWZAETSBXKU-UHFFFAOYSA-N COC IMPPAT3_PHYID014993 CID_600269 3-Methyl-5-phenylisothiazole 3-methyl-5-phenyl-isothiazole CID_600269 SCHEMBL8113541 MolPort-019-738-098 Cc1nsc(c1)c1ccccc1 Ccnscc5)cccccc6 InChI=1S/C10H9NS/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3 UAHWBAYZJSQQJY-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCNS2)CC1 c1ccc(-c2ccns2)cc1 cnsc IMPPAT3_PHYID014994 CID_6937 6-tert-Butyl-m-cresol 3-methyl-6-tert-butylphenol CID_6937 CHEMBL1880057 ZINC000001679817 UXV32MJ2CA SCHEMBL180815 MolPort-001-791-493 Cc1ccc(c(c1)O)C(C)(C)C Ccccccc6)O))CC)C)C InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 XOUQAVYLRNOXDO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID014995 CID_14105810 Campanulin campanulin CID_14105810 ZINC000034226593 CC1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@@H]1[C@@]23CC[C@H](O2)C1(C)C)C)C CCC)CC[C@][C@@H]C6)[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@@H][C@]6CC[C@H]O5)C6C)C))))))))))C))))))C InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-16-27(6)21-10-9-20-25(3,4)23-11-12-30(20,31-23)29(21,8)18-17-28(27,7)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,26+,27+,28-,29+,30+/m0/s1 KSXPPAGQQYHJFU-UUMPUPCCSA-N C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12C3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3 C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3 COC IMPPAT3_PHYID014996 CID_69733 1'-Hydroxy-2'-acetonaphthone 2-acetyl-1-naphthol CID_69733 CHEMBL569194 ZINC000000154709 N3BKY69086 SCHEMBL431650 MolPort-001-759-193 CC(=O)c1ccc2c(c1O)cccc2 CC=O)cccccc6O))cccc6 InChI=1S/C12H10O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-7,14H,1H3 JBGJVMVWYWUVOW-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cO;cC(C)=O IMPPAT3_PHYID014997 CAS_30460-58-3 Acetylandromedienol acetylandromedienol CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C=C2C)C[C@@H](O)[C@]1([C@H](C3=C)C[C@@H](C1(C)C)O)O CC=O)O[C@@H][C@H]CC[C@@H][C@@]6C=C7C)))C[C@@H]O)[C@][C@H]C7=C))C[C@@H]C5C)C))O))))O InChI=1S/C22H32O5/c1-11-9-21-10-18(25)22(26)16(8-17(24)20(22,4)5)12(2)15(21)7-6-14(11)19(21)27-13(3)23/h9,14-19,24-26H,2,6-8,10H2,1,3-5H3/t14-,15-,16-,17-,18+,19+,21+,22-/m0/s1 TZZUXVPBSMLDQC-FTRBOQHKSA-N CC1C2CCCC2CCC23CCC(CCC12)C3 CC1C2CCCC2CCC23CCC(CCC12)C3 C=C1C2CCCC2CCC23C=CC(CCC12)C3 CC(=O)OC;CC(=CC)C;CO;C=C(C)C IMPPAT3_PHYID014998 CID_73051 (1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol andromedol CID_73051 O[C@H]1C[C@]23C[C@@]([C@H]([C@@H]2O)CC[C@@H]3[C@]([C@@H]2[C@]1(O)C(C)(C)[C@@H](C2)O)(C)O)(C)O O[C@H]C[C@]C[C@@][C@H][C@@H]5O))CC[C@@H]7[C@][C@@H][C@]%12O)CC)C)[C@@H]C5)O)))))C)O))))))C)O InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17+,18-,19+,20+/m0/s1 BWMFRQKICHXLSH-ROASOBKTSA-N C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 C1CC2CCC34CCC(CCC3CC2C1)C4 CO IMPPAT3_PHYID014999 CID_15702 Cembrane cembrane CID_15702 CHEBI:60689 SCHEMBL1164447 CC1CCCC(C)CCCC(CCC(CC1)C(C)C)C CCCCCCC)CCCCCCCCC%14))CC)C)))))C InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3 LHORCXXUZJAMPU-UHFFFAOYSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 IMPPAT3_PHYID015000 CID_72193677 quercetin 3-O-alpha-L-rhamnofuranoside quercetin-3-o-alpha-l-rhamnofuranoside|quercetin-3-o-alpha-l- rhamno-furanoside CID_72193677 CHEBI:75893 ZINC000096095419 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@H]([C@H]1O)O)[C@@H](O)C)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]O[C@H][C@H][C@H]5O))O))[C@@H]O)C)))))))cccccc6)O))O InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21-/m0/s1 OEKUVLQNKPXSOY-RQUDOJENSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID015001 CID_8169 Heptyl formate heptyl formate CID_8169 CHEMBL2270392 ZINC000002041055 PU6O623G48 SCHEMBL93149 CCCCCCCOC=O CCCCCCCOC=O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3 XEAMDSXSXYAICO-UHFFFAOYSA-N COC=O IMPPAT3_PHYID015002 CID_108625 1,1-Diethoxynonane 1,1-diethoxynonane CID_108625 ZINC000085493576 SCHEMBL3506094 CCCCCCCCC(OCC)OCC CCCCCCCCCOCC)))OCC InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3 RJMSGTVQHHFVLK-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID015003 CID_12114300 Rhusflavone biapigenin|rhusflavanone|Rhusflavanone|rhusflavone CID_12114300 ZINC000026256601 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O))ccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O))))))O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2/t22-,23-/m0/s1 YBDIZQWDBBOOFB-GOTSBHOMSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)CC12 O=C1CC(c2ccccc2)Oc2ccc(-c3cccc4c3OC(c3ccccc3)CC4=O)cc21 cO;cC(=O)C;cOC IMPPAT3_PHYID015004 CID_5319492 Rhynchosin rhynchosin|Rhynchosin CID_5319492 SCHEMBL10037939 Oc1ccc(cc1O)c1oc2cc(O)c(cc2c(=O)c1O)O Occcccc6O)))cocccO)ccc6c=O)c%10O)))))O InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,16-19,21H HWTZYBCRDDUBJY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID015005 CID_13896029 Rhynchospermin rhynchospermin|Rhynchospermin CID_13896029 ZINC000014648327 COc1cc(O)c2c(c1CC=C(C)C)oc(c(c2=O)O)c1ccc(c(c1)O)OC COcccO)ccc6CC=CC)C)))))occc6=O))O))cccccc6)O))OC InChI=1S/C22H22O7/c1-11(2)5-7-13-17(28-4)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-16(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3 KONYWOHBNGVQST-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID015006 CID_361537 gamma-L-Glutamyl-beta-aminoisobutyric acid gamma-l-glutamyl-beta-aminoisobutyric acid CID_361537 O=C(NCC(C(=O)O)C)CCC(C(=O)O)N O=CNCCC=O)O))C))))CCCC=O)O))N InChI=1S/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) FFJJSWCEJRPJEI-UHFFFAOYSA-N CNC(C)=O;CC(=O)O;CN IMPPAT3_PHYID015007 CID_71006 1,4-Diacetoxybenzene 1,4-diacetoxybenzene|hydroquinone-diacetate|hydroquinone diacetate CID_71006 ZINC000000254933 18I4277Z6G SCHEMBL269329 MolPort-000-279-537 CC(=O)Oc1ccc(cc1)OC(=O)C CC=O)Occcccc6))OC=O)C InChI=1S/C10H10O4/c1-7(11)13-9-3-5-10(6-4-9)14-8(2)12/h3-6H,1-2H3 AKOGNYJNGMLDOA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID015008 CID_125585 Rhynchotechol rhynchotechol|Rhynchotechol CID_125585 SCHEMBL16226004 COc1c2c(cc(c1OC)O)C(=O)c1c(C2=O)c(O)c(cc1)C COcccccc6OC)))O)))C=O)ccC6=O))cO)ccc6))C InChI=1S/C17H14O6/c1-7-4-5-8-11(13(7)19)15(21)12-9(14(8)20)6-10(18)16(22-2)17(12)23-3/h4-6,18-19H,1-3H3 ISZGKWAWCDXIJR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015009 CID_127256226 Kaempferol-3-glucorhamnoside kaempferol-3-glucorhamnoside CID_127256226 OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22-,25-,26+,27+/m1/s1 OHOBPOYHROOXEI-OVNVQJKQSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015010 CID_161454 (+)-Hardwickiic Acid (+)-hardwickiic acid CID_161454 CHEMBL319344 MolPort-044-725-854 OC(=O)C1=CCC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CCc1ccoc1)C OC=O)C=CCC[C@@H][C@]6C)CC[C@@H][C@@]6C)CCcccoc5))))))))C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m0/s1 HHWOKJDCJVESIF-GIPAHHNCSA-N C1CCC(CCC2CCCC3CCCCC32)C1 C1CCC2C(C1)CCCC2CCC1CCOC1 C1=CC2CCCC(CCc3ccoc3)C2CC1 CC=C(C(=O)O)C;coc IMPPAT3_PHYID015011 CID_8663 2-Naphthol beta-naphthol|2- naphthalenol CID_8663 CHEMBL14126 CHEBI:10432 ZINC000000967928 P2Z71CIK5H SCHEMBL28781 MolPort-000-872-059 Oc1ccc2c(c1)cccc2 Occcccc6)cccc6 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H JWAZRIHNYRIHIV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cO IMPPAT3_PHYID015012 CID_44256730 (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol cyanidin-3-glucosyl-rutinoside CID_44256730 OCC1O[C@@H](OC2[C@@H](OC([C@H](C2O)O)CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H](C([C@@H]1O)O)O OCCO[C@@H]OC[C@@H]OC[C@H]C6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O)))))))))))[C@@H]C[C@@H]6O))O))O InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10?,19?,20?,21-,22+,23+,24-,25?,26?,27?,28+,30?,31+,32-,33+/m0/s1 MSUVUDCULKNUJL-ZJWQWKLLSA-O C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID015013 CID_5352243 (Z)-heptadec-8-ene (z)-8-heptadecene|cis-8-heptadecene|(z)-heptadec-8-ene CID_5352243 CHEBI:169689 ZINC000100166250 SCHEMBL387719 CCCCCCCC/C=C\CCCCCCC CCCCCCCC/C=C\CCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3/b17-15- BIQKRILZMDQPHI-ICFOKQHNSA-N C/C=C\C IMPPAT3_PHYID015014 CID_1550884 alpha-Hexylcinnamaldehyde hexyl cinnamic aldehyde CID_1550884 CHEMBL1449245 CHEBI:55365 ZINC000004705576 E9947QRR9O SCHEMBL113170 MolPort-002-506-955 CCCCCC/C(=C\c1ccccc1)/C=O CCCCCC/C=C\cccccc6)))))))/C=O InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ GUUHFMWKWLOQMM-NTCAYCPXSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C(\C)C=O IMPPAT3_PHYID015015 CID_637195 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)- phytyl acetate CID_637195 CHEMBL3356397 ZINC000005758645 5YJX2M386O SCHEMBL4990812 MolPort-039-337-879 C[C@@H](CCC/C(=C/COC(=O)C)/C)CCC[C@@H](CCCC(C)C)C C[C@@H]CCC/C=C/COC=O)C)))))/C)))))CCC[C@@H]CCCCC)C)))))C InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 JIGCTXHIECXYRJ-ILWBRPEASA-N C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID015016 CID_5281953 Syringetin syringetin CID_5281953 CHEMBL489142 CHEBI:18215 ZINC000006483609 SCHEMBL810981 COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O COcccccc6O))OC))))cocccO)ccc6c=O)c%10O))))O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID015017 CID_10666 Ricinine ricinine|Ricinine CID_10666 CHEMBL1329957 CHEBI:18043 ZINC000000113473 130UFS7AE0 SCHEMBL257955 MolPort-001-740-897 N#Cc1c(OC)ccn(c1=O)C N#CccOC))ccnc6=O))C InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 PETSAYFQSGAEQY-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCN1 O=c1cccc[nH]1 cC#N;cOC;cn(C)c;c=O IMPPAT3_PHYID015018 CID_12235228 threo-9,10-Dihydroxystearic acid (9s,10r)-9,10-dihydroxystearic-acid CID_12235228 ZINC000030726317 SQL1V605V5 CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O CCCCCCCC[C@H][C@@H]CCCCCCCC=O)O)))))))))O))O InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 VACHUYIREGFMSP-IAGOWNOFSA-N CC(=O)O;CO IMPPAT3_PHYID015019 CID_13704001 6,7-Dihydroxy-8-methoxycoumarin 6,7-dihydroxy-8-methoxy-coumarin|coumarin,6,7-dihydroxy-8-methoxy CID_13704001 COc1c(O)c(O)cc2c1oc(=O)cc2 COccO)cO)ccc6oc=O)cc6 InChI=1S/C10H8O5/c1-14-10-8(13)6(11)4-5-2-3-7(12)15-9(5)10/h2-4,11,13H,1H3 CNRQIGWFHQJJRO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;cO;coc;c=O IMPPAT3_PHYID015020 CID_11764524 Triricinolein triricinolein CID_11764524 CHEBI:140471 ZINC000161534213 NZ59BAU9ZN SCHEMBL2770151 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)O CCCCCC[C@H]C/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\C[C@@H]CCCCCC))))))O)))))))))))))))COC=O)CCCCCCC/C=C\C[C@@H]CCCCCC))))))O))))))))))))))))))))))))))))O InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1 ZEMPKEQAKRGZGQ-VBJOUPRGSA-N CO;C/C=C\C;COC(C)=O IMPPAT3_PHYID015021 CID_16523 Methyl 2,4-dihydroxybenzoate 2,4-dihydroxybenzoic acid methyl ester|methyl 2,4-dihydroxybenzoate CID_16523 CHEMBL486026 ZINC000000080786 XE68BU3OYJ SCHEMBL382883 MolPort-000-525-639 COC(=O)c1ccc(cc1O)O COC=O)cccccc6O)))O InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 IIFCLXHRIYTHPV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID015022 CID_138644 Nonalactone nonalactone CID_138644 ZINC000005133751 SCHEMBL1532496 O=C1CCCCCCCCO1 O=CCCCCCCCCO%10 InChI=1S/C9H16O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-8H2 FTXUQEKXCJSWMO-UHFFFAOYSA-N CC1CCCCCCCCC1 OC1CCCCCCCCO1 O=C1CCCCCCCCO1 COC(=O)C IMPPAT3_PHYID015023 CID_101636235 Robinioside A robinioside a|Robinioside A CID_101636235 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@H]6O)))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H76O19/c1-20-28(51)30(53)34(57)39(62-20)66-36-31(54)29(52)23(19-49)63-40(36)67-37-33(56)32(55)35(38(58)59)65-41(37)64-27-12-13-46(6)24(43(27,2)3)11-14-48(8)25(46)10-9-21-22-17-44(4,42(60)61)18-26(50)45(22,5)15-16-47(21,48)7/h9,20,22-37,39-41,49-57H,10-19H2,1-8H3,(H,58,59)(H,60,61)/t20-,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,44-,45+,46-,47+,48+/m0/s1 KBUDSKUKPVHZKZ-HZLUYLORSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015024 CID_101635859 Robinioside B robinioside b|Robinioside B CID_101635859 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@H]6O)))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H76O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,43-,44+,45-,46+,47+,48+/m0/s1 JCHUCLMYSKXMOY-ONPSNPSHSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015025 CID_101635860 Robinioside C robinioside c|Robinioside C CID_101635860 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C54H86O24/c1-21-30(57)33(60)38(65)44(71-21)75-29-18-49(3,48(69)70)17-24-23-9-10-27-51(5)13-12-28(52(6,20-56)26(51)11-14-54(27,8)53(23,7)16-15-50(24,29)4)74-47-42(37(64)36(63)40(76-47)43(67)68)78-46-41(35(62)32(59)25(19-55)73-46)77-45-39(66)34(61)31(58)22(2)72-45/h9,21-22,24-42,44-47,55-66H,10-20H2,1-8H3,(H,67,68)(H,69,70)/t21-,22-,24-,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,49-,50+,51-,52+,53+,54+/m0/s1 LWOSSVNUGRARMG-DSZIJALBSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCC(CC6CCCCC6)C5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCC(OC6CCCCO6)C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CCCCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015026 CID_101635861 Robinioside D robinioside d|Robinioside D CID_101635861 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)C[C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C54H86O24/c1-21-30(57)33(60)38(65)44(71-21)75-29-18-49(3,48(69)70)17-24-23-9-10-27-51(5)13-12-28(52(6,20-56)26(51)11-14-54(27,8)53(23,7)16-15-50(24,29)4)74-47-42(37(64)36(63)40(76-47)43(67)68)78-46-41(35(62)32(59)25(19-55)73-46)77-45-39(66)34(61)31(58)22(2)72-45/h9,21-22,24-42,44-47,55-66H,10-20H2,1-8H3,(H,67,68)(H,69,70)/t21-,22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,49-,50+,51-,52+,53+,54+/m0/s1 LWOSSVNUGRARMG-GLJDRDOZSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCC(CC6CCCCC6)C5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCC(OC6CCCCO6)C5CCC43)C2)OC1 C1=C2C3CCCC(OC4CCCCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015027 CID_101987002 Robinioside E robinioside e|Robinioside E CID_101987002 ZINC000255202981 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CO)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CO))C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C48H78O19/c1-21-29(53)31(55)35(59)40(62-21)66-37-32(56)30(54)24(18-49)63-41(37)67-38-34(58)33(57)36(39(60)61)65-42(38)64-28-11-12-45(4)25(46(28,5)20-51)10-13-48(7)26(45)9-8-22-23-16-43(2,19-50)17-27(52)44(23,3)14-15-47(22,48)6/h8,21,23-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,43-,44+,45-,46+,47+,48+/m0/s1 CPKUECAWPOGBJH-UDABKKTQSA-N C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015028 CID_578221 Teresantalol teresantalol CID_578221 CHEBI:171962 OCC1(C)C2CC3C1(C)C3C2 OCCC)CCCC5C)C3C6 InChI=1S/C10H16O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h6-8,11H,3-5H2,1-2H3 ZWUWJJHLJNLVDD-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CO IMPPAT3_PHYID015029 CID_23407 3,4-Dimethylbenzyl alcohol 3,4-dimethylbenzyl alcohol CID_23407 ZINC000001561828 SCHEMBL93048 MolPort-001-761-341 OCc1ccc(c(c1)C)C OCcccccc6)C))C InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 OKGZCXPDJKKZAP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID015030 CID_537329 3-Ethyl-2,7-dimethyloctane 3-ethyl-2,7-dimethyl octane CID_537329 CHEBI:139062 CCC(C(C)C)CCCC(C)C CCCCC)C))CCCCC)C InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3 XEMFRSYZKNPRTA-UHFFFAOYSA-N IMPPAT3_PHYID015031 CID_7671 Formanilide formanilide CID_7671 CHEMBL1232659 CHEBI:42416 ZINC000013550498 2805XEA9CL SCHEMBL2463 MolPort-001-002-754 O=CNc1ccccc1 O=CNcccccc6 InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9) DYDNPESBYVVLBO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC=O IMPPAT3_PHYID015032 CID_66099 3,5-Di-tert-butylcatechol 3,5-di-tert-butyl pyrocatechol CID_66099 CHEMBL1795400 ZINC000000057141 1328KN3F8B SCHEMBL247483 MolPort-000-153-921 Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C Occcccc6O))CC)C)C))))CC)C)C InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3 PJZLSMMERMMQBJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID015033 CID_578237 1,5,5-Trimethyl-6-methylene-cyclohexene 1,5,5-trimethyl-6-methylene-cyclohexene|1.5.5-trimethyl-6-methylene-cyclohexene|1,5,5-Trimethyl-6-methylene-cyclohexene CID_578237 ZINC000085644689 SCHEMBL9726371 CC1=CCCC(C1=C)(C)C CC=CCCCC6=C))C)C InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h6H,2,5,7H2,1,3-4H3 FMXKKHBXBBAQBC-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C(C)=CC IMPPAT3_PHYID015034 CID_589005 2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl- 1,2-dihydro-1-methyl-2,3,1-benzodiazaborine CID_589005 Cb1[nH]ncc2c1cccc2 Cb[nH]nccc6cccc6 InChI=1S/C8H9BN2/c1-9-8-5-3-2-4-7(8)6-10-11-9/h2-6,11H,1H3 APSCAXKGZJHSAU-UHFFFAOYSA-N C1CCC2CCCCC2C1 B1NNCC2CCCCC12 B1NN=Cc2ccccc21 CB1ccC=NN1 IMPPAT3_PHYID015035 CID_101 3-Hydroxybenzaldehyde 3-hydroxybenzaldehyde CID_101 CHEMBL243816 CHEBI:16207 ZINC000000901630 8Z2819J40E SCHEMBL35726 MolPort-000-871-189 O=Cc1cccc(c1)O O=Ccccccc6)O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H IAVREABSGIHHMO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cO IMPPAT3_PHYID015036 CID_575788 2-Methoxy-2,9-dimethylbenzonorbornene 2-methoxy-2,9-dimethylbenzonorbornene CID_575788 COC1(C)CC2C(C1c1c2cccc1)C COCC)CCCC5cc5cccc6)))))))C InChI=1S/C14H18O/c1-9-12-8-14(2,15-3)13(9)11-7-5-4-6-10(11)12/h4-7,9,12-13H,8H2,1-3H3 UBMPVFLWBGABDY-UHFFFAOYSA-N C1CCC2C3CCC(C3)C2C1 C1CCC2C3CCC(C3)C2C1 c1ccc2c(c1)C1CCC2C1 COC IMPPAT3_PHYID015037 CID_2758492 2,4-Dimethoxythiophenol 2,4-dimethoxythiophenol CID_2758492 ZINC000019735366 SCHEMBL1402481 MolPort-000-154-713 COc1ccc(c(c1)OC)S COcccccc6)OC)))S InChI=1S/C8H10O2S/c1-9-6-3-4-8(11)7(5-6)10-2/h3-5,11H,1-2H3 FZHTUELUUNCLRZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cS IMPPAT3_PHYID015038 CID_75547 9H-Fluoren-2-ol 2-hydroxyfluorene CID_75547 CHEMBL3182722 CHEBI:34289 ZINC000001628334 C7588WEA3R SCHEMBL217399 MolPort-003-929-560 Oc1ccc2-c3c(Cc2c1)cccc3 Occcc-ccCc5c9)))cccc6 InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2 ZDOIAPGLORMKTR-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)CC1CCCCC12 c1ccc2c(c1)Cc1ccccc1-2 cO IMPPAT3_PHYID015039 CID_244581 Laminitol isomytilitol CID_244581 OC1C(O)C(O)C(C(C1O)O)(C)O OCCO)CO)CCC6O))O))C)O InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3 AJGYLNFUYLRZFR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID015040 CID_14360019 2(10H)-Phenazinone, 10-methyl- 10-methyl-2-(10h)-phenazinone CID_14360019 O=c1ccc2-c(c1)n(C)c1c(n2)cccc1 O=cccc-cc6)nC)ccn6)cccc6 InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3 HAQCALIJITZJCC-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2NC3CCCCC3NC2C1 O=c1ccc2nc3ccccc3[nH]c-2c1 c=O;cnc;cn(C)c IMPPAT3_PHYID015041 CID_5365677 11,14-Octadecadienoic acid, methyl ester 11,14-octadecadienoic acid methyl ester CID_5365677 CCC/C=C/C/C=C/CCCCCCCCCC(=O)OC CCC/C=C/C/C=C/CCCCCCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-6,8-9H,3-4,7,10-18H2,1-2H3/b6-5+,9-8+ KXQNNBUXFKDSAX-HHWLVVFRSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID015042 CID_13786700 Sclerodione sclerodione CID_13786700 ZINC000014693087 C[C@@H]1Oc2c(C1(C)C)c(O)c1c3c2c(C)cc(c3C(=O)C1=O)O C[C@@H]OccC5C)C))cO)ccc6cC)ccc6C=O)C9=O))))O InChI=1S/C18H16O5/c1-6-5-8(19)10-11-9(6)17-13(18(3,4)7(2)23-17)14(20)12(11)16(22)15(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1 NHLBJUZHBDCHJJ-ZETCQYMHSA-N CC1C(C)C2CC3CCCC3C3CCCC1C23 OC1C(O)C2CC3CCOC3C3CCCC1C23 O=C1C(=O)c2cc3c(c4cccc1c24)OCC3 cOC;cO;cC(=O)C(=O)c IMPPAT3_PHYID015043 CID_12892948 Aurantigenin aurantigenin CID_12892948 O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)CC[C@](CO2)(C)O)C)C1)C O[C@@H]C[C@@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@]CO6))C)O))))))))))C))))))))C6))C InChI=1S/C27H42O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h5,15,17-23,28-30H,6-14H2,1-4H3/t15-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27-/m0/s1 MZJMRYUDVXMCHH-JMGPHFTQSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CC=C(C)C;CO[C@](C)(C)OC IMPPAT3_PHYID015044 CID_44559462 ranmogenin A ranmogenin a|Ranmogenin A CID_44559462 CHEMBL516162 ZINC000042877472 C=C1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H]([C@@H]3O)O)O)C C=CCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@][C@][C@H]6CC%10)))C)[C@H]O)C[C@@H][C@@H]6O))O)))))O))))))C InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1 LLALJIDXOPBDFG-NPTSYTKOSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C(C)C;CO[C@@](C)(C)OC;CO IMPPAT3_PHYID015045 CID_44237374 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-N-sulfooxynonanimidothioate 8-methylthio-oc-tyl glucosinolate CID_44237374 ZINC000056874485 CSCCCCCCCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O CSCCCCCCCC/C=N\OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 CWOJBEDMJKZKAB-STPBKMPXSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CSC;C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC;CO IMPPAT3_PHYID015046 CID_101417644 9-(Methylsulfonyl)nonylamine 9-(methylsulfonyl)nonylamine CID_101417644 ZINC000014593418 NCCCCCCCCCS(=O)(=O)C NCCCCCCCCCS=O)=O)C InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3 KPWVOGVVWHEBEG-UHFFFAOYSA-N CN;CS(C)(=O)=O IMPPAT3_PHYID015047 CID_3033049 Rorifone rorifone CID_3033049 N#CCCCCCCCCCS(=O)(=O)C N#CCCCCCCCCCS=O)=O)C InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3 OKNKACRVIGPQAW-UHFFFAOYSA-N CC#N;CS(C)(=O)=O IMPPAT3_PHYID015048 CID_14597914 4-(Prop-1-en-2-yl)benzaldehyde 4-isopropenyl benzaldehyde CID_14597914 CHEBI:173616 ZINC000014591755 SCHEMBL47357 O=Cc1ccc(cc1)C(=C)C O=Ccccccc6))C=C)C InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3 IRWAASJGTLXGMV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cC(=C)C IMPPAT3_PHYID015049 CID_13001 1-Eicosyne Eicosyne, 1-|1-eicosyne CID_13001 CHEMBL1329983 SCHEMBL1470569 CCCCCCCCCCCCCCCCCCC#C CCCCCCCCCCCCCCCCCCC#C InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h1H,4-20H2,2H3 BUSHLWVWPAEVMX-UHFFFAOYSA-N C#CC IMPPAT3_PHYID015050 CID_562246 Benzyl decanoate benzyl caprate|benzyl decanoate CID_562246 ZINC000008453315 KN1422OA5J SCHEMBL6834887 MolPort-002-840-445 CCCCCCCCCC(=O)OCc1ccccc1 CCCCCCCCCC=O)OCcccccc6 InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3 ZSAYVPCIKVBDRI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015051 CID_8791 Benzyl laurate benzyl laurate CID_8791 ZINC000085659459 HSB3L16SHO SCHEMBL296362 MolPort-003-909-495 CCCCCCCCCCCC(=O)OCc1ccccc1 CCCCCCCCCCCC=O)OCcccccc6 InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3 QNRYOQRUGRVBRL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015052 CID_13908925 Benzyl palmitate benzyl palmitate CID_13908925 CHEMBL136551 ZINC000043381958 V5DZS5IE7C SCHEMBL1356933 MolPort-047-144-869 CCCCCCCCCCCCCCCC(=O)OCc1ccccc1 CCCCCCCCCCCCCCCC=O)OCcccccc6 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(24)25-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3 CKEVMZSLVHLLBF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015053 CID_79659 Benzyl stearate benzyl stearate CID_79659 78032NV0EG SCHEMBL1322235 MolPort-006-116-975 CCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1 CCCCCCCCCCCCCCCCCC=O)OCcccccc6 InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 BPSLVNCMKDXZPC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015054 CID_5363741 gamma-Ionone gamma-ionone CID_5363741 CHEBI:49250 A1LVV75YWS SCHEMBL155252 CC(=O)/C=C/C1C(=C)CCCC1(C)C CC=O)/C=C/CC=C)CCCC6C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+ SFEOKXHPFMOVRM-BQYQJAHWSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C/C=C/C(C)=O;C=C(C)C IMPPAT3_PHYID015055 CID_31296 Chlorodibromomethane dibromochloromethane CID_31296 CHEMBL157093 CHEBI:34627 ZINC000008437793 3T4AJR1H24 SCHEMBL76438 MolPort-000-152-802 ClC(Br)Br ClCBr)Br InChI=1S/CHBr2Cl/c2-1(3)4/h1H GATVIKZLVQHOMN-UHFFFAOYSA-N CCl;CBr IMPPAT3_PHYID015056 CID_5558 Bromoform tribromomethane CID_5558 CHEMBL345248 CHEBI:38682 ZINC000008101061 TUT9J99IMU SCHEMBL18691 MolPort-001-783-760 BrC(Br)Br BrCBr)Br InChI=1S/CHBr3/c2-1(3)4/h1H DIKBFYAXUHHXCS-UHFFFAOYSA-N CBr IMPPAT3_PHYID015057 CID_42607726 Rocymosin B rocymosin b|Rocymosin B CID_42607726 OCC1OC(Oc2cc(O)ccc2C(=O)CC(c2ccc(cc2)O)O)C(C(C1O)O)O OCCOCOcccO)ccc6C=O)CCcccccc6))O)))))O)))))))))))CCC6O))O))O InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2 QDEYVZIVDAYDHY-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1 CO;cOC(C)OC;cO;cC(C)=O IMPPAT3_PHYID015058 CID_101651021 Stenophyllanin A stenophyllanin a|Stenophyllanin A CID_101651021 OC1Cc2c(O)cc(c(c2OC1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)OC2[C@@H]2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O)O OCCccO)cccc6OC%10cccccc6)O))O))))))))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)OC%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O InChI=1S/C56H40O31/c57-18-2-1-12(3-20(18)59)47-27(66)6-14-19(58)10-21(60)32(48(14)84-47)35-34-36-33(44(74)46(76)45(34)75)31-17(9-26(65)40(70)43(31)73)55(80)87-51(50(35)86-56(36)81)49-28(83-52(77)13-4-22(61)37(67)23(62)5-13)11-82-53(78)15-7-24(63)38(68)41(71)29(15)30-16(54(79)85-49)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,35,47,49-51,57-76H,6,11H2/t27?,28-,35-,47?,49-,50+,51?/m1/s1 MRRHAYNXHYEUOD-KJJOKTLFSA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1 CO;cO;cOC;cC(=O)OC IMPPAT3_PHYID015059 CID_101458433 Stenophyllanin B stenophyllanin b|Stenophyllanin B CID_101458433 OC1Cc2c(OC1c1ccc(c(c1)O)O)cc(c(c2O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O)O OCCccOC6cccccc6)O))O)))))))cccc6O))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26?,28-,35-,48?,49-,50+,51+/m1/s1 ZQRDOSBLXDFSAI-UOONOJRISA-N CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCC2CC(C3CCCCC3)CCC2C1)C1CCCCC1 OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCC2OC(C3CCCCC3)CCC2C1)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1ccc2c(c1)CCC(c1ccccc1)O2)c1ccccc1 CO;cOC;cO;cC(=O)OC IMPPAT3_PHYID015060 CID_21924868 2,3,4,5,6-Pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one invert sugar CID_21924868 SCHEMBL20361633 OCC(C(C(C(=O)CO)O)O)O.OCC(C(C(C(C=O)O)O)O)O OCCCCC=O)CO)))O))O))O.OCCCCCC=O))O))O))O))O InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2 PJVXUVWGSCCGHT-UHFFFAOYSA-N CO;CC(C)=O;CC=O IMPPAT3_PHYID015061 CID_91694952 (Z)-3,7-Dimethylocta-2,6-dien-1-yl dodecanoate neryl laurate|Neryl laurate CID_91694952 CCCCCCCCCCCC(=O)OC/C=C(\CCC=C(C)C)/C CCCCCCCCCCCC=O)OC/C=C\CCC=CC)C)))))/C InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18- LNEUQAMNTXRCPI-UZYVYHOESA-N COC(C)=O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID015062 CID_5365037 9-Eicosene, (E)- 9-eicosene|(e)-9-eicosene CID_5365037 SCHEMBL4579309 CCCCCCCCCC/C=C/CCCCCCCC CCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+ UVLKUUBSZXVVDZ-HTXNQAPBSA-N C/C=C/C IMPPAT3_PHYID015063 CID_11052117 3,7-Dimethyl-5-octene-1,7-diol (e)-3,7-dimethyl-5-octen-1,7-diol CID_11052117 SCHEMBL5307634 OCCC(C/C=C/C(O)(C)C)C OCCCC/C=C/CO)C)C)))))C InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3/b7-4+ VXRCLLPWPPTREM-QPJJXVBHSA-N CO;C/C=C/C IMPPAT3_PHYID015064 CHEMSPIDER_57496415 (2E,5e)-3,7-dimethyl-2,5-octadien-1,7-diol (2e,5e)-3,7-dimethyl-2,5-octadien-1,7-diol OC/C=C(/C/C=C/C(O)(C)C)\C OC/C=C/C/C=C/CO)C)C)))))\C InChI=1S/C10H18O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,6-7,11-12H,5,8H2,1-3H3/b7-4+,9-6+ RIEVYMMWQZWVIF-KRHXFINASA-N CO;C/C=C(/C)C;C/C=C/C IMPPAT3_PHYID015065 CID_16835 3-Methyl-2-hexanol 2-hexanol,3-methyl- CID_16835 SCHEMBL425153 MolPort-003-910-732 CCCC(C(O)C)C CCCCCO)C))C InChI=1S/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3 IRLSKJITMWPWNY-UHFFFAOYSA-N CO IMPPAT3_PHYID015066 CID_21118715 (S)-3,4-Dimethylpentanol (s)-3,4-dimethylpentanol CID_21118715 ZINC000002578840 SCHEMBL8064079 OCC[C@@H](C(C)C)C OCC[C@@H]CC)C))C InChI=1S/C7H16O/c1-6(2)7(3)4-5-8/h6-8H,4-5H2,1-3H3/t7-/m0/s1 SVJNECJVNWTYQG-ZETCQYMHSA-N CO IMPPAT3_PHYID015067 CID_519249 4-Ethyl-5-methylnonane nonane,4-ethyl-5-methyl- CID_519249 SCHEMBL2503665 CCCCC(C(CCC)CC)C CCCCCCCCC)))CC)))C InChI=1S/C12H26/c1-5-8-10-11(4)12(7-3)9-6-2/h11-12H,5-10H2,1-4H3 HKUUNAOHRKAJIY-UHFFFAOYSA-N IMPPAT3_PHYID015068 CID_5365984 (E)-3-Octadecene (e)-3-octadecene CID_5365984 SCHEMBL1003229 CCCCCCCCCCCCCC/C=C/CC CCCCCCCCCCCCCC/C=C/CC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-18H2,1-2H3/b7-5+ OCKCCFAPMYQFLZ-FNORWQNLSA-N C/C=C/C IMPPAT3_PHYID015069 CID_22048 Methyl hexacosanoate methyl hexacosonoate|methyl hexadecanate CID_22048 ZINC000085836253 SCHEMBL3504339 MolPort-003-935-759 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3 VHUJBYYFFWDLNM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015070 CID_41517 Methyl heptacosanoate methyl heptacosanoate CID_41517 ZINC000085831548 SCHEMBL3503035 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-2/h3-27H2,1-2H3 SCVPLVIKFSVDDH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015071 CID_41518 Methyl octacosanoate methyl octacosanoate CID_41518 ZINC000085530556 82S906Z1UB SCHEMBL2349831 MolPort-003-938-852 CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3 ZKHOYAKAFALNQD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015072 CID_520182 5-Methyltridecane 5-methyl tridecane CID_520182 SCHEMBL673410 CCCCCCCCC(CCCC)C CCCCCCCCCCCCC))))C InChI=1S/C14H30/c1-4-6-8-9-10-11-13-14(3)12-7-5-2/h14H,4-13H2,1-3H3 NFWBQMAWXUZCRJ-UHFFFAOYSA-N IMPPAT3_PHYID015073 CID_5364553 10-Heneicosene (c,t) 10-heneicosene CID_5364553 SCHEMBL4580015 CCCCCCCCCC/C=C/CCCCCCCCC CCCCCCCCCC/C=C/CCCCCCCCC InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h19,21H,3-18,20H2,1-2H3/b21-19+ QOJGJKKHTRAFOK-XUTLUUPISA-N C/C=C/C IMPPAT3_PHYID015074 CID_6436083 Cyanine cyanine CID_6436083 SCHEMBL4308109 MolPort-046-701-760 CC(CCN1C=C/C(=C\c2cc[n+](c3c2cccc3)CCC(C)C)/c2c1cccc2)C.[I-] CCCCNC=C/C=C\ccc[n+]cc6cccc6))))))CCCC)C)))))))))/cc6cccc6))))))))))))C.[I-] InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1 QGKMIGUHVLGJBR-UHFFFAOYSA-M C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 C1CCC2C(CC3CCNC4CCCCC34)CCNC2C1 C1=CC(=Cc2cc[nH+]c3ccccc23)c2ccccc2N1 c/C=C1\C=CN(C)cc1;c[n+](C)c;[I-] IMPPAT3_PHYID015075 CID_101258175 6-o-beta-d-Xylopyranosyl-beta-d-glucopyranoside 6-o-β-d-xylopyranosyl-β-d-glucopyranoside CID_101258175 O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H]([O-])[C@@H]([C@H]([C@@H]1O)O)O O[C@@H]CO[C@H][C@@H][C@H]6O))O))OC[C@H]O[C@@H][O-])[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H19O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-17H,1-2H2/q-1/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 YBSCVLRCDBYLGD-IGQSMMPPSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H]([O-])C IMPPAT3_PHYID015076 CID_468285 (3,4,5-Trihydroxy-6-phenethyloxy-tetrahydropyran-2-yl)methyl 3,4,5-trihydroxybenzoate 2-phenylethanol-o-(6-o-galloyl)-β-d-glucopyranoside CID_468285 OC1C(O)C(COC(=O)c2cc(O)c(c(c2)O)O)OC(C1O)OCCc1ccccc1 OCCO)CCOC=O)cccO)ccc6)O))O))))))))OCC6O))OCCcccccc6 InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 ZMYPTBCSUJAIQL-UHFFFAOYSA-N CC(CCC1CCCC(CCCC2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OCCC2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(OCCc2ccccc2)O1)c1ccccc1 CO;cC(=O)OC;cO;COC(OC)C IMPPAT3_PHYID015077 CID_177447969 1,2-Epithiohumulene 1,2-epithiohumulene|1,2-epithiohumulene CID_177447969 C/C/1=C\CC(C)(C)/C=C/CC2(C(CC1)S2)C C/C=C\CCC)C)/C=C/CCCCC\%11))S3))C InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+ RNAZTWUZAUOIKC-PIHCAMFYSA-N C1CCCCC2CC2CCCC1 C1CCCCC2SC2CCCC1 C1=CCCC2SC2CC=CCC1 C/C=C(\C)C;C/C=C/C;CC1SC1(C)C IMPPAT3_PHYID015078 CID_21764388 Gazaniaxanthin gazaniaxanthin CID_21764388 ZINC000114964227 SCHEMBL981490 O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)/C)C O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C\CCC=CC)C)))))/C)))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23-,35-24+,36-26+/t38-/m1/s1 ABTRFGSPYXCGMR-KRKGTFTGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C)C;CC=C(C)C IMPPAT3_PHYID015079 CID_5364560 Z-5-Nonadecene (z)-5-nonadecene CID_5364560 CCCCCCCCCCCCC/C=C\CCCC CCCCCCCCCCCCC/C=C\CCCC InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-19H2,1-2H3/b11-9- LHPVEDYVSCTZAY-LUAWRHEFSA-N C/C=C\C IMPPAT3_PHYID015080 CID_14374737 Laevigatin A laevigatin a|Laevigatin A CID_14374737 ZINC000238780335 OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OC[C@H]O[C@H]OC=O)cccO)ccc6)Occcccc6O))O))O)))C=O)O))))))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C34H26O23/c35-6-16-23(44)28-29(56-33(52)9-4-13(38)21(42)25(46)18(9)17-8(32(51)55-28)3-12(37)20(41)24(17)45)34(54-16)57-31(50)7-1-11(36)19(40)15(2-7)53-27-10(30(48)49)5-14(39)22(43)26(27)47/h1-5,16,23,28-29,34-47H,6H2,(H,48,49)/t16-,23-,28+,29-,34-/m1/s1 IJUHAPKWLZACFS-FEGNPHFYSA-N CC(CC1CCCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2)C1 OC(OC1OCCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCC(OC2CCCCC2)C1 O=C(OC1OCCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1cccc(Oc2ccccc2)c1 CO;cC(=O)O[C@H](C)OC;cO;cOc;cC(=O)O;cC(=O)OC IMPPAT3_PHYID015081 CID_16169194 Laevigatin C laevigatin c|Laevigatin C CID_16169194 OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OC[C@H]O[C@H]OC=O)cccO)ccc6Occcccc6O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))))O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2/t29-,30-,45-,54-,55+,56+,57-,58-,67-,68-/m1/s1 JTLKOBJLOBOCLO-CMZHIDETSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2C(C)CC2CCCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCC(OC2CCCCC2C(O)OC2OCCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC32)C1 O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1cccc(Oc2ccccc2C(=O)OC2OCCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC32)c1 CO;cC(=O)O[C@H](C)OC;cO;cOc;cC(=O)OC IMPPAT3_PHYID015082 CID_16169195 [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[2,3-dihydroxy-5-[[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxybenzoate laevigatin d|Laevigatin D CID_16169195 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)cc(O)c(c3O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)Occcccc6O))O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))O))))))))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)35(17)36-18(65(99)111-58)8-26(75)43(83)50(36)90)55-30(106-68)11-103-61(95)14-4-22(71)39(79)46(86)32(14)34-16(63(97)108-55)6-24(73)41(81)48(34)88/h1-9,29-30,52,54-58,67-92,101H,10-11H2/t29-,30-,52+,54-,55-,56-,57+,58-,67?,68-/m1/s1 BNKSPYAMWLMCHP-LWUVUOPPSA-N CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1)C1CCCC(CC2CCCCC2C(C)CC2CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1)C1CCCC(OC2CCCCC2C(O)OC2OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C3OC(O)C4CCCCC4C4CCCCC4C(O)OC23)C1 O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1)c1cccc(Oc2ccccc2C(=O)OC2OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC23)c1 COC(O)C;cC(=O)OC;cO;cOc;cC(=O)O[C@H](C)OC;CO IMPPAT3_PHYID015083 CID_13917514 Sanguiin H-4 sanguiin h-4|Sanguiin H-4 CID_13917514 ZINC000230066046 OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27-/m1/s1 MBPYHNAWMKVREM-NONVESTASA-N CC(CC1CCCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCCC1 OC(OC1OCCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1 O=C(OC1OCCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1 CO;cC(=O)O[C@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID015084 CID_9809745 Multinoside A acetate multinoside a acetate|Multinoside A acetate CID_9809745 ZINC000195902908 CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O CC=O)OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C29H32O17/c1-9-25(45-29-23(39)21(37)19(35)17(44-29)8-41-10(2)30)22(38)24(40)28(42-9)46-27-20(36)18-15(34)6-12(31)7-16(18)43-26(27)11-3-4-13(32)14(33)5-11/h3-7,9,17,19,21-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1 AATRYBSLZLJIJX-MNMPECKNSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 COC(C)=O;CO[C@@H](C)OC;cO[C@@H](C)OC;CO;coc;c=O;cO IMPPAT3_PHYID015085 CID_330877 Rosmaricine rosmaricine CID_330877 CHEBI:174658 O=C1OC2C3C1(CCCC3(C)C)c1c(C2N)cc(c(c1O)O)C(C)C O=COCCC5CCCC6C)C)))))ccC6N))cccc6O))O))CC)C InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3 NFXKGLBUURRKEA-UHFFFAOYSA-N CC1CC2CC3CCCCC3C13CCCCC23 OC1OC2CC3CCCCC3C13CCCCC23 O=C1OC2Cc3ccccc3C13CCCCC23 COC(=O)C;CN;cO IMPPAT3_PHYID015086 CID_442009 Carnosol Picrosalvin|carnosol CID_442009 CHEMBL218693 CHEBI:3429 ZINC000003871891 483O455CKD SCHEMBL42365 MolPort-016-580-725 O=C1O[C@H]2C[C@@H]3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C O=CO[C@H]C[C@@H][C@]6CCCC6C)C)))))cc6cccc6O))O))CC)C InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 XUSYGBPHQBWGAD-PJSUUKDQSA-N CC1CC2CC3CCCCC13C1CCCCC21 OC1OC2CC3CCCCC31C1CCCCC21 O=C1OC2CC3CCCCC13c1ccccc12 COC(=O)C;cO IMPPAT3_PHYID015087 CID_15801061 Rosmadial rosmadial|Rosmadial CID_15801061 CHEMBL494864 CHEBI:174644 ZINC000012153901 SCHEMBL13294494 O=C[C@H]1C(C)(C)CCC[C@]21C(=O)Oc1c2c(C=O)cc(c1O)C(C)C O=C[C@H]CC)C)CCC[C@@]6C=O)Occ5cC=O))ccc6O))CC)C InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3/t14-,20+/m0/s1 JBWRHBJFAVSAMJ-VBKZILBWSA-N CC1CC2CCCCC2C12CCCCC2 OC1OC2CCCCC2C12CCCCC2 O=C1Oc2ccccc2C12CCCCC2 CC=O;cOC(=O)C;cC=O;cO IMPPAT3_PHYID015088 CID_13966122 Rosmanol rosmanol|Rosmanol CID_13966122 CHEMBL507166 ZINC000031157853 F25TV383OC SCHEMBL459610 MolPort-020-005-990 O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@@H]2O)cc(c(c1O)O)C(C)C O=CO[C@H][C@@H][C@]5CCCC6C)C)))))cc[C@@H]6O))cccc6O))O))CC)C InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 LCAZOMIGFDQMNC-FORWCCJISA-N CC1CC2CC3CCCCC3C13CCCCC23 OC1OC2CC3CCCCC3C13CCCCC23 O=C1OC2Cc3ccccc3C13CCCCC23 COC(=O)C;CO;cO IMPPAT3_PHYID015089 CID_2751796 7alpha-Acetoxyroyleanone 7alpha-acetoxyroyleanone|7alpha-acetoxyroyleanone,|7-acetylhorminone CID_2751796 CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C CC=O)O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14+,22+/m1/s1 MNEJUZVNGNCLJU-QLEMLULZSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2 CC(=O)OC;CC1=C(O)C(=C(C)C(=O)C1=O)C IMPPAT3_PHYID015090 CID_23243692 7-O-Methylrosmanol 7-methoxyrosmanol|7-o-methylrosmanol CID_23243692 CHEMBL464376 ZINC000031155321 MolPort-046-158-428 CO[C@@H]1[C@H]2OC(=O)[C@]3([C@@H]2C(C)(C)CCC3)c2c1cc(C(C)C)c(c2O)O CO[C@@H][C@H]OC=O)[C@][C@@H]5CC)C)CCC6)))))cc7ccCC)C))cc6O))O InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 XNPVHIQPSAZTLC-NYUBLWNDSA-N CC1CC2CC3CCCCC3C13CCCCC23 OC1OC2CC3CCCCC3C13CCCCC23 O=C1OC2Cc3ccccc3C13CCCCC23 COC;COC(=O)C;cO IMPPAT3_PHYID015091 CID_23243694 (1R,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one epirosmanol|Epirosmanol CID_23243694 CHEMBL2376097 ZINC000031157848 SCHEMBL3272202 O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@H]2O)cc(c(c1O)O)C(C)C O=CO[C@H][C@@H][C@]5CCCC6C)C)))))cc[C@H]6O))cccc6O))O))CC)C InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20+/m1/s1 LCAZOMIGFDQMNC-PYQAKABTSA-N CC1CC2CC3CCCCC3C13CCCCC23 OC1OC2CC3CCCCC3C13CCCCC23 O=C1OC2Cc3ccccc3C13CCCCC23 COC(=O)C;CO;cO IMPPAT3_PHYID015092 CID_13820511 Isorosmanol isorosmanol|Isorosmanol CID_13820511 CHEMBL494659 CHEBI:175403 ZINC000031157838 SCHEMBL13294492 O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O O[C@H][C@@H]OC=O)[C@][C@@H]6CC)C)CCC6)))))cc6ccCC)C))cc6O))O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1 UXVPWKDITRJELA-CLWJZODNSA-N CC1CC2CC3CCCCC13C1CCCCC21 OC1OC2CC3CCCCC31C1CCCCC21 O=C1OC2CC3CCCCC13c1ccccc12 CO;COC(=O)C;cO IMPPAT3_PHYID015093 CID_160142 Miltirone rosmariquinone|Rosmariquinone CID_160142 CHEMBL45830 CHEBI:34851 ZINC000001537184 SCHEMBL13568178 MolPort-027-720-891 CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C CCC=Ccccccc6C=O)C%10=O))))CCCC6C)C))))))))))))C InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 FEFAIBOZOKSLJR-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1C OC1CCC2CCC3CCCCC3C2C1O O=C1C=Cc2ccc3c(c2C1=O)CCCC3 CC1=CccC(=O)C1=O IMPPAT3_PHYID015094 CID_101763940 Rofficerone rofficerone|Rofficerone CID_101763940 CHEBI:168022 ZINC000238736054 C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C C[C@@H][C@H]C=CC[C@H][C@@][C@]6C)CC[C@@]%10C)CC[C@]%14C)O))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3/t19-,21+,22-,24+,26+,27+,28-,29-,30+/m1/s1 JGOGEYGCWRVPQA-WLMZGXBPSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID015095 CID_14909256 Bicyclo[3.1.0]hex-3-EN-2-OL bicyclo [3.1.0] hex-3-en-2-ol CID_14909256 OC1C=CC2C1C2 OCC=CCC5C3 InChI=1S/C6H8O/c7-6-2-1-4-3-5(4)6/h1-2,4-7H,3H2 BVRVFHPMYDYRHQ-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1=CC2CC2C1 CO;CC=CC IMPPAT3_PHYID015096 CID_10345 Norcamphor bicyclo [2.2.1] heptan-2-one CID_10345 CHEMBL361682 SCHEMBL83478 MolPort-003-938-845 O=C1CC2CC1CC2 O=CCCCC5CC5 InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2 KPMKEVXVVHNIEY-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID015097 CID_12852568 Bicyclo[3.1.1]heptan-3-one bicyclo [3.1.1] heptan-3-one CID_12852568 SCHEMBL11240031 MolPort-047-412-545 O=C1CC2CC(C1)C2 O=CCCCCC6)C4 InChI=1S/C7H10O/c8-7-3-5-1-6(2-5)4-7/h5-6H,1-4H2 OLIHTAXECHFKNS-UHFFFAOYSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID015098 CID_10912 Hexadecamethylheptasiloxane heptasiloxane, hexadeca methyl CID_10912 CHEBI:132295 ZINC000195751358 SCHEMBL247054 MolPort-006-111-707 C[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C C[Si]O[Si]O[Si]O[Si]C)C)C)))C)C)))C)C)))O[Si]O[Si]O[Si]C)C)C)))C)C)))C)C)))C InChI=1S/C16H48O6Si7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h1-16H3 NFVSFLUJRHRSJG-UHFFFAOYSA-N C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C IMPPAT3_PHYID015099 CID_11172 Octadecamethylcyclononasiloxane cyclonona siloxane, octadeca methyl|octadeca methyl cyclononasiloxane CID_11172 28W8JYZ0C6 SCHEMBL9009704 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C C[Si]C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]O[Si]O[Si]O[Si]O%18)C)C)))C)C)))C)C)))C)C InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3 ISXOGOLHEGHGQF-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCC1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 IMPPAT3_PHYID015100 CID_86819 Tricyclo(3.3.1.13,7)decan-1-acetamide acetamide, 2-(adamantan-1-yl) CID_86819 ZINC000000085533 SCHEMBL1478949 MolPort-000-692-438 NC(=O)CC12CC3CC(C2)CC(C1)C3 NC=O)CCCCCCC6)CCC8)C6 InChI=1S/C12H19NO/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H2,13,14) BWHDTKLVHSIHSQ-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 CC(N)=O IMPPAT3_PHYID015101 CID_519601 Cyclodecasiloxane, eicosamethyl- cyclodeca siloxane, eicosa methyl CID_519601 YDP9OL0I11 SCHEMBL1087120 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C C[Si]C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]O[Si]O[Si]O[Si]O[Si]O%20)C)C)))C)C)))C)C)))C)C)))C)C InChI=1S/C20H60O10Si10/c1-31(2)21-32(3,4)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)30-39(17,18)28-37(13,14)26-35(9,10)24-33(5,6)22-31/h1-20H3 CDNNKGWZSNSADW-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCC1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 IMPPAT3_PHYID015102 CID_6427492 cis-Piperitol, acetate cis-piperitol acetate CID_6427492 SCHEMBL1172762 CC(=O)O[C@H]1C=C(C)CC[C@H]1C(C)C CC=O)O[C@H]C=CC)CC[C@H]6CC)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12-/m0/s1 NADGBBLSBLDJEH-RYUDHWBXSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)OC;CC(=CC)C IMPPAT3_PHYID015103 CHEMSPIDER_67171550 Cedranediol cedranediol C[C@@H]1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2C(C[C@H]3C)(O)O C[C@@H]CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C)))O)O InChI=1S/C15H26O2/c1-9-5-6-14-8-11(9)13(3,4)12(14)15(16,17)7-10(14)2/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+/m1/s1 ZSKTYYQZACJNMH-JLDUMIBSSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CC(O)(O)C IMPPAT3_PHYID015104 CID_44558989 [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 1-o-caffeoyl-beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside CID_44558989 CHEMBL455347 ZINC000040847241 OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@]O)CO[C@@H][C@H]5O))OC[C@@H]O[C@H]OC=O)/C=C/cccccc6)O))O)))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m0/s1 LULOGYYPGZOKQW-IRXYIGQESA-N CC(CCC1CCCCC1)CC1CCCC(CCC2CCCC2)C1 OC(CCC1CCCCC1)OC1CCCC(COC2CCCO2)O1 O=C(C=Cc1ccccc1)OC1CCCC(COC2CCCO2)O1 CO;CO[C@H](C)OC;c/C=C/C(=O)O[C@H](C)OC;cO IMPPAT3_PHYID015105 CID_44558991 [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate 1-o-p-hydroxybenzoyl-beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside CID_44558991 CHEMBL453796 ZINC000040835471 OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@]O)CO[C@@H][C@H]5O))OC[C@@H]O[C@H]OC=O)cccccc6)O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2/t10-,11-,12+,13-,14+,16+,17-,18-/m0/s1 JQKKLIRCVDZHKC-NMPWBNDMSA-N CC(CC1CCCC(CCC2CCCC2)C1)C1CCCCC1 OC(OC1CCCC(COC2CCCO2)O1)C1CCCCC1 O=C(OC1CCCC(COC2CCCO2)O1)c1ccccc1 CO;CO[C@H](C)OC;cC(=O)O[C@H](C)OC;cO IMPPAT3_PHYID015106 CID_162209 Pisiferic acid pisiferic acid CID_162209 CHEBI:70576 ZINC000004097932 SCHEMBL1439596 OC(=O)[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C OC=O)[C@]CCCC[C@@H]6CCcc%10ccO)cc6)CC)C))))))))))C)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1 ATHWSPHADLLZSS-PXNSSMCTSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CC(=O)O;cO IMPPAT3_PHYID015107 CID_23243691 Rosmaquinone rosmaquinone CID_23243691 CHEMBL1079895 ZINC000049031405 MolPort-047-581-984 O[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 O[C@H]C=CC=O)C=O)C=C6)CC)C)))))[C@@][C@@H][C@@H]6OC5=O))))CC)C)CCC6 InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 IQNNDXVLTVLXLJ-FORWCCJISA-N CC1CCC2CC3CC(C)C4(CCCCC34)C2C1C OC1CCC2CC3OC(O)C4(CCCCC34)C2C1O O=C1C=CC2=C(C1=O)C13CCCCC1C(C2)OC3=O CO;CC1=CC(=C(C)C(=O)C1=O)C;COC(=O)C IMPPAT3_PHYID015108 CID_46883407 rosmaquinone B rosmaquinone b CID_46883407 CHEMBL1082065 ZINC000049047085 CO[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 CO[C@H]C=CC=O)C=O)C=C6)CC)C)))))[C@@][C@@H][C@@H]6OC5=O))))CC)C)CCC6 InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 CEYZNONDZLXUNG-NYUBLWNDSA-N CC1CCC2CC3CC(C)C4(CCCCC34)C2C1C OC1CCC2CC3OC(O)C4(CCCCC34)C2C1O O=C1C=CC2=C(C1=O)C13CCCCC1C(C2)OC3=O COC;CC1=CC(=C(C)C(=O)C1=O)C;COC(=O)C IMPPAT3_PHYID015109 CID_159460 Cirsimarin cirsimarin CID_159460 CHEMBL517637 ZINC000031459932 SCHEMBL2016369 MolPort-019-937-034 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O))OC)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 RETJLKUBHXTIGH-FZFRBNDOSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;c=O;coc;cO;cOC IMPPAT3_PHYID015110 CID_10253785 Luteolin 3'-o-glucuronide luteolin-3'-o-glucuronide CID_10253785 CHEBI:75726 ZINC000034541040 1T6AU6J856 SCHEMBL829561 MolPort-039-338-461 Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O OcccO)ccc6)occc6=O)))cccccc6)O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 JDOFZOKGCYYUER-ZFORQUDYSA-N CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CC(=O)O;CO IMPPAT3_PHYID015111 CID_7099939 salicylic acid 2-beta-D-glucoside salicylic acid -2β-d-glucoside CID_7099939 CHEBI:145670 OC[C@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)[O-])))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 TZPBMNKOLMSJPF-BZNQNGANSA-M C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cC(=O)[O-] IMPPAT3_PHYID015112 CID_12314864 Queretaroic acid queretaroic acid|Queretaroic acid CID_12314864 CHEBI:168366 SCHEMBL15532615 OC[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O OC[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1 CZWBKSDPBWNHGO-AHJCBHEUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015113 CID_21594175 Serratagenic acid serratagenic acid|Serratagenic acid|serratagenic CID_21594175 ZINC000118215240 SCHEMBL2168814 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C(=O)O)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C=O)O))))))))))C)))))C InChI=1S/C30H46O5/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)31)8-7-18-19-17-26(3,23(32)33)13-15-30(19,24(34)35)16-14-28(18,29)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,26+,27-,28+,29+,30-/m0/s1 MCHKKYSPJGWAHQ-PGUYSIQDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015114 CID_15037 1-Furfurylpyrrole 1-furfuryl-pyrrole|1h-pyrrole,1-(2-furanylmethyl)- CID_15037 CHEMBL3187231 CHEBI:168927 ZINC000000409206 15HF30X204 SCHEMBL1532637 MolPort-001-780-318 c1ccn(c1)Cc1ccco1 cccnc5)Ccccco5 InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 BTBFUBUCCJKJOZ-UHFFFAOYSA-N C1CCC(CC2CCCC2)C1 C1COC(CN2CCCC2)C1 c1coc(Cn2cccc2)c1 coc;cn(C)c IMPPAT3_PHYID015115 CID_6436484 Isomyristicin isomyristicin CID_6436484 CHEMBL1642213 CHEBI:173923 ZINC000002566085 MolPort-001-784-762 C/C=C/c1cc(OC)c2c(c1)OCO2 C/C=C/cccOC))ccc6)OCO5 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+ DHUZAAUGHUHIDS-ONEGZZNKSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C;cOC;c1cOCO1 IMPPAT3_PHYID015116 CID_3085261 Rothindin rothindin|Rothindin CID_3085261 CHEBI:169282 ZINC000059728167 OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6)OCO5)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1 GWACEFYEIOPAJV-MIUGBVLSSA-N CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;c1cOCO1 IMPPAT3_PHYID015117 CID_14109016 13-alpha-Angeloyloxylupanine 13alpha-tigloyloxylupanine|13α-angeloyloxylupanine CID_14109016 ZINC000013515885 C/C=C(/C(=O)O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2)\C C/C=C/C=O)O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6))))))))))))))))\C InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16-,17+,18-/m0/s1 UPVPJQNTGLTBPC-YDSNIZARSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 C/C=C(\C)C(=O)OC;CN(C)C;CC(=O)N(C)C IMPPAT3_PHYID015118 CID_442958 4-Hydroxyspartein-2-one nuttalline|Nuttalline CID_442958 O[C@@H]1CC(=O)N2[C@H](C1)[C@@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2 O[C@@H]CC=O)N[C@H]C6)[C@@H]C[C@@H]C6)[C@H]NC6)CCCC6 InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m1/s1 GIQKWLHFWBBSSV-IKOXMDCHSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=C1CCCC2C3CC(CN12)C1CCCCN1C3 CO;CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID015119 CID_324878 Calyenone calyenone CID_324878 CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(=C2CCc1cocc1)C)C CC=O)OCCCCCC6C)C))CC=O)C=C6CCccocc5))))))))C)))))C InChI=1S/C22H30O4/c1-14-17(7-6-16-9-11-25-13-16)22(5)10-8-20(26-15(2)23)21(3,4)19(22)12-18(14)24/h9,11,13,19-20H,6-8,10,12H2,1-5H3 WDMYWPSUQZKSFN-UHFFFAOYSA-N CC1CC2CCCCC2C(CCC2CCCC2)C1 OC1CC2CCCCC2C(CCC2CCOC2)C1 O=C1C=C(CCc2ccoc2)C2CCCCC2C1 COC(C)=O;CC(=O)C(C)=C(C)C;coc IMPPAT3_PHYID015120 CID_324877 Calyone calyone CID_324877 CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(C2(O)CCc1cocc1)C)C CC=O)OCCCCCC6C)C))CC=O)CC6O)CCccocc5))))))))C)))))C InChI=1S/C22H32O5/c1-14-17(24)12-18-20(3,4)19(27-15(2)23)7-9-21(18,5)22(14,25)10-6-16-8-11-26-13-16/h8,11,13-14,18-19,25H,6-7,9-10,12H2,1-5H3 MGPCHTJKOBYJBU-UHFFFAOYSA-N CC1CC2CCCCC2C(CCC2CCCC2)C1 OC1CC2CCCCC2C(CCC2CCOC2)C1 O=C1CC2CCCCC2C(CCc2ccoc2)C1 COC(C)=O;CC(=O)C;CO;coc IMPPAT3_PHYID015121 CID_324879 Precalyone precalyone|Precalyone CID_324879 CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(C12CCC2(O1)C=COC2)C)C CC=O)OCCCCCC6C)C))CC=O)CC6CCCO5)C=COC5))))))))C)))))C InChI=1S/C22H32O5/c1-14-16(24)12-17-19(3,4)18(26-15(2)23)6-7-20(17,5)22(14)9-8-21(27-22)10-11-25-13-21/h10-11,14,17-18H,6-9,12-13H2,1-5H3 RWQAIOGLVLEWEL-UHFFFAOYSA-N CC1CC2CCCCC2C2(CCC3(CCCC3)C2)C1 OC1CC2CCCCC2C2(CCC3(CCOC3)O2)C1 O=C1CC2CCCCC2C2(CCC3(C=COC3)O2)C1 COC(C)=O;CC(=O)C;COC;C1=COCC1 IMPPAT3_PHYID015122 CID_121572 Coleon A coleon a CID_121572 C=CCC1(C)C(O)Oc2c1c(C)c1c(c2O)C(=C(C(=O)C1=O)C(C)C)O C=CCCC)CO)Occ5cC)ccc6O))C=CC=O)C6=O)))CC)C)))O InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,21,24-25H,1,7H2,2-5H3 KGPUDFRSRWIMAU-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1C OC1CCC2CC3OCCC3CC2C1O O=C1C=Cc2cc3c(cc2C1=O)CCO3 C=CC;cOC(O)C;cO;CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID015123 CID_28578 Lucidin ethyl ether ibericin|1,3-dihydroxy-2-ethoxymethyl-9,10-nthraquinone CID_28578 SCHEMBL16227124 CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 CCOCccO)cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C17H14O5/c1-2-22-8-12-13(18)7-11-14(17(12)21)16(20)10-6-4-3-5-9(10)15(11)19/h3-7,18,21H,2,8H2,1H3 VRARPPQMEQUQET-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 COC;cO;cC(=O)c IMPPAT3_PHYID015124 CID_160180 Lucidinprimeveroside lucidin primeveroside|lucidinprimeveroside|Lucidin primeveroside|lucidin-3-o-primeveroside CID_160180 CHEMBL521217 ZINC000042878492 MolPort-006-668-407 OCc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 OCccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1 NVKNRXOMCYTFJF-WFLOGZPDSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 CO;cC(=O)c;cO[C@@H](C)OC;CO[C@@H](C)OC;cO IMPPAT3_PHYID015125 CID_70698136 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-o- (6'-o-acetyl)-alpha-rhamnosyl(1->2)-beta-glucoside CID_70698136 CHEBI:69521 MolPort-046-790-397 CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O CC=O)OC[C@H]O[C@@H]OcccC=O)cccO)ccc6C=O)c%10cc%14C))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1 MYMGMMVFIFXMSB-TUABHHCTSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3OCCCC3OC3CCCCO3)ccc21 COC(C)=O;cO[C@@H](C)OC;cC(=O)c;cO;CO;CO[C@@H](C)OC IMPPAT3_PHYID015126 CID_10354359 Furomollugin furomollugin CID_10354359 CHEMBL464791 ZINC000014492390 MolPort-035-706-113 COC(=O)c1c(O)c2ccccc2c2c1cco2 COC=O)ccO)cccccc6cc%10cco5 InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3 AFMYCYWCHKTNNE-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCOC12 c1ccc2c(c1)ccc1ccoc12 cC(=O)OC;cO;coc IMPPAT3_PHYID015127 CID_132415 Rubilactone rubilactone|Rubilactone CID_132415 CHEMBL502634 SCHEMBL16453602 COC(=O)c1c(O)c2ccccc2c2c1ccc(=O)o2 COC=O)ccO)cccccc6cc%10ccc=O)o6 InChI=1S/C15H10O5/c1-19-15(18)12-10-6-7-11(16)20-14(10)9-5-3-2-4-8(9)13(12)17/h2-7,17H,1H3 DYHKKGMKQBRCCG-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2O1 O=c1ccc2ccc3ccccc3c2o1 cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID015128 CID_5319801 1,3,6-Trihydroxy-2-methylanthracene-9,10-dione 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone CID_5319801 CHEMBL251491 CHEBI:69519 ZINC000014814150 SCHEMBL22719980 MolPort-035-706-532 Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C Occcccc6)C=O)ccC6=O))cO)ccc6)O))C InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3 JKJVBHYKKRDSPP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015129 CID_14777446 Rubioncolin B rubioncolin b|Rubioncolin B CID_14777446 ZINC000118071037 SCHEMBL2115880 COC(=O)c1c(O)c2ccccc2c2c1[C@@H]1Oc3c4ccccc4c(c(c3[C@@H]3[C@@]1(O2)C(C)(C)OC3=O)C(=O)OC)O COC=O)ccO)cccccc6cc%10[C@@H]Occccccc6ccc%10[C@@H][C@@]%14O%17)CC)C)OC5=O)))))))C=O)OC))))O InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1 XKMQEXKAMXHKQU-JPYDJGNCSA-N CC1CCC23CC4C5CCCCC5CCC4C2CC2C4CCCCC4CCC2C13 OC1OCC23OC4C5CCCCC5CCC4C2OC2C4CCCCC4CCC2C13 O=C1OCC23Oc4c(ccc5ccccc45)C2Oc2c(ccc4ccccc24)C13 cC(=O)OC;COC(=O)C;cO;cOC IMPPAT3_PHYID015130 CID_160817 1-Hydroxy-2-methylanthraquinone 1-hydroxy-2-methyl-9,10-anthraquinone|1-hydroxy-2-methyl-9,10-antrhaquinone|1-hydroxy-2-methyl-anthraquinone|1-hydroxy-2-methylanthraquinone|1-hydroxy-2-methyl anthraquinone|1-hydroxy-2-methyl anthraquinone|1-hydroxy-2-methyl-anthraquinone|2-methyl-1-hydroxy-9,10-anthraquinone CID_160817 CHEMBL42302 CHEBI:69534 ZINC000004783164 SCHEMBL1426900 MolPort-001-829-864 O=C1c2ccccc2C(=O)c2c1ccc(c2O)C O=Ccccccc6C=O)cc%10cccc6O))C InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 CZODYZFOLUNSFR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO IMPPAT3_PHYID015131 CID_182449 1,5-Dihydroxy-2-methylanthracene-9,10-dione 1,5-dihydroxy-2-methylanthraquinone|1,5-dihydroxy-2-methyl anthraquinone|1,5- dihydroxy-2-methylanthraquinone CID_182449 Oc1c(C)ccc2c1C(=O)c1c(C2=O)c(O)ccc1 OccC)cccc6C=O)ccC6=O))cO)ccc6 InChI=1S/C15H10O4/c1-7-5-6-9-12(13(7)17)15(19)8-3-2-4-10(16)11(8)14(9)18/h2-6,16-17H,1H3 AJCZWDJTCCZJJT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015132 CID_80103 1-Hydroxy-2-methoxyanthraquinone 1-hydroxy-2-methoxyanthraquinone CID_80103 CHEMBL451977 CHEBI:2575 ZINC000004042240 SCHEMBL1426486 MolPort-000-721-538 COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 COcccccc6O))C=O)ccC6=O))cccc6 InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3 BYQWRZGQEZAOPQ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015133 CID_12714658 1,4-Dihydroxy-5-methoxy-2-methylanthracene-9,10-dione 1,4-dihydroxy-2-methyl-5-methoxyanthraquinone|1,4-dihydroxy-2-methyl-5-(or 8)-methoxyanthraquinone CID_12714658 COc1cccc2c1C(=O)c1c(C2=O)c(O)c(cc1O)C COcccccc6C=O)ccC6=O))cO)ccc6O)))C InChI=1S/C16H12O5/c1-7-6-9(17)12-13(14(7)18)15(19)8-4-3-5-10(21-2)11(8)16(12)20/h3-6,17-18H,1-2H3 YTYGCAMPADDVCW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID015134 CID_129670266 1,3-Dimethoxy-2-carboxy-anthraquinone 1,3- dimethoxy-2-carboxyanthraquinone CID_129670266 ZINC000013481220 COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(=O)O)OC COcccC=O)cccccc6C=O)c%10cc%14C=O)O)))OC InChI=1S/C17H12O6/c1-22-11-7-10-12(16(23-2)13(11)17(20)21)15(19)9-6-4-3-5-8(9)14(10)18/h3-7H,1-2H3,(H,20,21) AMASNOYUTARFHX-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cC(=O)O IMPPAT3_PHYID015135 CID_160476 Munjistin munjistin|Munjistin|munjistin (xanthopurpurin-2-carboxylic acid) CID_160476 ZINC000006117131 SCHEMBL6548219 O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O O=Ccccccc6C=O)cc%10cO)ccc6)O))C=O)O InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21) PLDISGVCDWLKQC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID015136 CID_196978 Xanthopurpurin xanthopurpurin|purpuroxanthin(xanthopurpurin)|1,3-dihydroxyanthraquinone CID_196978 CHEMBL372711 CHEBI:37502 ZINC000013481200 9RBB2G1GQB SCHEMBL1426707 MolPort-005-937-033 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1 OcccO)ccc6)C=O)ccC6=O))cccc6 InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H WPWWKBNOXTZDQJ-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015137 CID_20056275 (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid rubicoumaric acid CID_20056275 ZINC000255275252 OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)/C=C/c1ccc(cc1)O)C(=O)O OC[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)/C=C/cccccc6))O))))))))))))))))))))))C=O)O InChI=1S/C39H54O6/c1-24-26(23-40)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(35(2,3)29(36)16-19-38(30,37)6)45-32(42)14-9-25-7-10-27(41)11-8-25/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1 WENIKWFUTBDGAV-BFDBMYDBSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;c/C=C/C(=O)OC;cO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015138 CID_91895456 (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid rubifolic acid|Rubifolic acid|rubifolic (pentacyclic triterpenic) acid CID_91895456 ZINC000038217486 MolPort-035-706-450 OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O OC[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-18-19(17-31)9-14-30(25(33)34)16-15-28(5)20(24(18)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 UBLKZBSRTSLNTC-RRHGHHQTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015139 CID_124219 Mollugin mollugin|Mollugin CID_124219 CHEMBL446008 CHEBI:141063 ZINC000000007267 SCHEMBL2115949 MolPort-020-005-750 COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C COC=O)ccC=CCOc6ccc%10O))cccc6))))))))C)C InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3 VLGATXOTCNBWIT-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCOC12 C1=Cc2ccc3ccccc3c2OC1 cC(=O)OC;cC=CC;cOC;cO IMPPAT3_PHYID015140 CID_11988260 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone alizarin glucoside CID_11988260 CHEMBL1086418 CHEBI:17770 ZINC000030725468 SCHEMBL3667069 OC[C@H]1O[C@@H](Oc2ccc3c(c2O)C(=O)c2c(C3=O)cccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))C=O)ccC6=O))cccc6)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 LPUCQUKLBVSNAF-UJXPUUNTSA-N CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cO;cC(=O)c IMPPAT3_PHYID015141 CID_129670276 1-Hydroxy-2-carboxy-3-methoxyanthraquinone 1-hydroxy-2-carboxy-3-methoxy anthraquinone|1-hydroxy-2-carboxy-3-methoxyanthraquinone CID_129670276 ZINC000095911983 COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(=O)O)O COcccC=O)cccccc6C=O)c%10cc%14C=O)O)))O InChI=1S/C16H10O6/c1-22-10-6-9-11(15(19)12(10)16(20)21)14(18)8-5-3-2-4-7(8)13(9)17/h2-6,19H,1H3,(H,20,21) VVXSWOYLOUBWNW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cC(=O)O;cO IMPPAT3_PHYID015142 CID_149782 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone 1,3-dihydroxy-2-methoxymethylanthraquinone|1,3-dihydroxy-2-methoxy-methyl anthraquinone CID_149782 CHEMBL485454 CHEBI:6555 SCHEMBL16227056 COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 COCccO)cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3 OBAYLECORSQIQW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 COC;cO;cC(=O)c IMPPAT3_PHYID015143 CID_21582929 Rubiatriol rubiatriol|Rubiatriol|rubiatriol (a triterpene) CID_21582929 ZINC000095914919 O[C@@H]1C[C@@H]2[C@](C3=CC[C@@]4([C@]([C@@H]13)(C)CC[C@]1([C@H]4[C@H](O)C[C@@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O O[C@@H]C[C@@H][C@]C=CC[C@@][C@][C@@H]%106)C)CC[C@][C@H]6[C@H]O)C[C@@H]5CC)C))))))C)))))C)))))C)CC[C@@H]C6C)C))O InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21-,22+,23+,24-,25-,27-,28-,29-,30+/m1/s1 PZBGHZIQCYOWLL-GJOOHKEJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID015144 CID_10779560 Dihydromollugin dihydromollugin CID_10779560 CHEMBL459117 ZINC000014594660 SCHEMBL13363941 MolPort-047-408-948 COC(=O)c1c2CCC(Oc2c2c(c1O)cccc2)(C)C COC=O)ccCCCOc6ccc%10O))cccc6))))))))C)C InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3 AKPYYGWMASCNAF-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCOC12 c1ccc2c3c(ccc2c1)CCCO3 cC(=O)OC;cOC;cO IMPPAT3_PHYID015145 CID_32209 Digiferruginol 1-hydroxy-2-hydroxymethyl anthraquinone|1-hydroxy-2-hydroxymethyl anthraquinone|1-hydroxy-2-hydroxymethylanthraquinone CID_32209 CHEMBL495276 CHEBI:4544 ZINC000004098663 MolPort-039-338-647 OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 OCcccccc6O))C=O)ccC6=O))cccc6 InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 JCZCSQSSSAHDCB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID015146 CID_5319467 3-Hydroxy-1-methoxy-2-(methoxymethyl)anthracene-9,10-dione 1-methoxy-2-methoxy-methyl-3-hydroxy-anthraquinone CID_5319467 CHEMBL3956907 SCHEMBL16226861 COCc1c(O)cc2c(c1OC)C(=O)c1c(C2=O)cccc1 COCccO)cccc6OC)))C=O)ccC6=O))cccc6 InChI=1S/C17H14O5/c1-21-8-12-13(18)7-11-14(17(12)22-2)16(20)10-6-4-3-5-9(10)15(11)19/h3-7,18H,8H2,1-2H3 NVVVVKLKMLQLMW-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 COC;cO;cOC;cC(=O)c IMPPAT3_PHYID015147 CID_129670275 1,4-Dihydroxy-2-carboethoxyanthraquinone 1,4-Dihydroxy-2-carboethoxyanthraquinone CID_129670275 CCOC(=O)c1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1 CCOC=O)cccO)ccc6O))C=O)ccC6=O))cccc6 InChI=1S/C17H12O6/c1-2-23-17(22)10-7-11(18)12-13(16(10)21)15(20)9-6-4-3-5-8(9)14(12)19/h3-7,18,21H,2H2,1H3 QAOZGAHPBXKQQI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)OC;cO;cC(=O)c IMPPAT3_PHYID015148 CID_442765 Pseudopurpurin pseudopurpurin|pseudopurpurin(purpurin-3-carboxylic acid) CID_442765 CHEBI:8608 SCHEMBL5075855 O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)O O=Ccccccc6C=O)cc%10cO)ccc6O))O))C=O)O InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22) OOKBSCGBRWBGFL-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID015149 CID_90477758 Rubianin rubianin CID_90477758 OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)ccC6=O))cccc6 InChI=1S/C20H18O9/c21-6-11-16(25)18(27)19(28)20(29-11)13-10(22)5-9-12(17(13)26)15(24)8-4-2-1-3-7(8)14(9)23/h1-5,11,16,18-22,25-28H,6H2/t11-,16-,18+,19-,20?/m1/s1 WTHXGIAKMIQVNJ-YFKYUTKVSA-N CC1C2CCCCC2C(C)C2CC(C3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(C3CCCCO3)ccc21 CO;COC;cO;cC(=O)c IMPPAT3_PHYID015150 CID_3034401 RA VII cyclic hexapeptide ra-viis CID_3034401 CHEMBL289601 HVM25O0351 MolPort-044-754-103 COc1ccc(cc1)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1C)C)C)ccc3OC COcccccc6))C[C@H]C=O)N[C@@H]C)C=O)NC)[C@H]Ccccccc6))OcccC[C@H]NC%14=O))C))C=O)N[C@@H]C=O)N[C@H]C=O)N%26C)))C))))C))))))ccc6OC InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1 MBQKTLYFUYNAPZ-FEZMQHRXSA-N CC1CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CC2CC3CCC(CC3)CC3CCCC(C3)CC(CC2C)C(C)CC1 OC1CNC(O)C2CC3CCCC(C3)OC3CCC(CC3)CC(NC(O)CNC(O)C(CC3CCCCC3)NC(O)CN1)C(O)N2 O=C1CNC(=O)C2Cc3cccc(c3)Oc3ccc(cc3)CC(NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)CN1)C(=O)N2 cOC;CNC(=O)C;CN(C)C(=O)C;cOc IMPPAT3_PHYID015151 CID_462402 (1R,4S,7S,10S,13R,16R)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone deoxybouvardin CID_462402 COc1ccc(cc1)C[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H]2Cc3ccc(cc3)Oc3cc(C[C@@H](N(C2=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)C)C)ccc3O COcccccc6))C[C@H]C=O)N[C@H]C)C=O)NC)[C@@H]Ccccccc6))OcccC[C@@H]NC%14=O))C))C=O)N[C@H]C=O)N[C@H]C=O)N%26C)))C))))C))))))ccc6O InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23-,24+,30-,31+,32+/m0/s1 VXVGFMUNENQGFW-CRSALWQCSA-N CC1CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CC2CC3CCC(CC3)CC3CCCC(C3)CC(CC2C)C(C)CC1 OC1CNC(O)C2CC3CCCC(C3)OC3CCC(CC3)CC(NC(O)CNC(O)C(CC3CCCCC3)NC(O)CN1)C(O)N2 O=C1CNC(=O)C2Cc3cccc(c3)Oc3ccc(cc3)CC(NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)CN1)C(=O)N2 cOC;CNC(=O)C;CN(C)C(=O)C;cOc;cO IMPPAT3_PHYID015152 CID_6688 1,4-Dihydroxyanthraquinone quinizarin|quinizarine|Quinizarine CID_6688 CHEMBL17594 CHEBI:37487 ZINC000003847495 8S496ZV3CS SCHEMBL160038 MolPort-000-645-297 Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O Occcccc6C=O)cccccc6C%10=O)))))))))))O InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H GUEIZVNYDFNHJU-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015153 CID_623044 1,4-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione 1,4-dihydroxy-2-hydroxymethyl anthraquinone|1,4-dihydroxy-2-hydroxymethyl anthraquinone|1,4-dihydroxy-2-hydroxymethylanthraquinone CID_623044 CHEMBL34584 ZINC000013327810 OCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1 OCcccO)ccc6O))C=O)ccC6=O))cccc6 InChI=1S/C15H10O5/c16-6-7-5-10(17)11-12(13(7)18)15(20)9-4-2-1-3-8(9)14(11)19/h1-5,16-18H,6H2 KNWUNQIVFSTASV-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID015154 CID_12019473 rubiarbonol A rubiarbonol a CID_12019473 CHEMBL467405 CHEBI:69523 ZINC000042888015 OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C OC[C@@]CC[C@@][C@][C@H]6[C@@H]C[C@H]9CC)C))))O)))C)CC=C[C@H]6[C@@H]O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 JTXWJQOIXGIONJ-MXBKMJCMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID015155 CID_21594201 Rubiprasin A rubiprasin a CID_21594201 ZINC000095914925 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@]1(C)[C@@H](O)C[C@@]1([C@H]2CC(C)(C)CC1)C)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=O)[C@][C@@]6C)[C@@H]O)C[C@@][C@H]6CCC)C)CC6)))))C)))))O)))))C)))))C InChI=1S/C32H52O5/c1-19(33)37-25-11-12-29(7)20(27(25,4)5)10-13-30(8)21(29)16-23(34)32(36)22-17-26(2,3)14-15-28(22,6)18-24(35)31(30,32)9/h20-22,24-25,35-36H,10-18H2,1-9H3/t20-,21+,22+,24-,25-,28+,29-,30+,31-,32+/m0/s1 KHSRLAHIQUDPFJ-VWPWYMCRSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)OC;CO;CC(=O)C IMPPAT3_PHYID015156 CID_21594133 Rubiprasin B rubiprasin b CID_21594133 ZINC000095914926 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)O)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=O)[C@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))O)))))C)))))C InChI=1S/C32H52O4/c1-20(33)36-25-11-12-29(7)21(27(25,4)5)10-13-30(8)22(29)18-24(34)32(35)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-23,25,35H,10-19H2,1-9H3/t21-,22+,23+,25-,28+,29-,30+,31-,32+/m0/s1 GWMSDMQWKMSCJR-WWPUQACTSA-N CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 O=C1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 CO;CC(=O)OC;CC(=O)C IMPPAT3_PHYID015157 CID_191290 1,4-Dihydroxy-2-ethoxymethylanthraquinone 14-dihydroxy-2-ethoxymethylanthraquinone|christofin|1,4-dihydroxy-2-ethoxymethylanthraquinone CID_191290 CCOCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1 CCOCcccO)ccc6O))C=O)ccC6=O))cccc6 InChI=1S/C17H14O5/c1-2-22-8-9-7-12(18)13-14(15(9)19)17(21)11-6-4-3-5-10(11)16(13)20/h3-7,18-19H,2,8H2,1H3 JVDQQOAWDDMGCE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 COC;cO;cC(=O)c IMPPAT3_PHYID015158 CID_101306767 Rubitic acid rubitic-acid|rubitic acid|Rubitic acid CID_101306767 CHEBI:175731 ZINC000095619512 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)[C@H]O)C[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23-,24+,27-,28-,29+,30+/m1/s1 DZLAZTJTKXGAGR-ZULNDKKXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID015159 CID_13855763 Goshonoside F2 goshonoside f2|Goshonoside F2 CID_13855763 CHEBI:169785 OC/C=C(/CCC1C(=C)CCC2C1(C)CCC(C2(C)COC1OC(CO)C(C(C1O)O)O)O)\C OC/C=C/CCCC=C)CCCC6C)CCCC6C)COCOCCO))CCC6O))O))O))))))))O))))))))))))\C InChI=1S/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+ CWDBCXIAEGDANA-XNTDXEJSSA-N CC1CCC2C(CCC3CCCCC3)CCCC2C1 CC1CCC2C(COC3CCCCO3)CCCC2C1 C=C1CCC2C(COC3CCCCO3)CCCC2C1 CO;C/C=C(/C)C;C=C(C)C;COC(C)OC IMPPAT3_PHYID015160 CID_131752349 Goshonoside F3 goshonoside f3|Goshonoside F3 CID_131752349 OCC1OC(OC/C=C(\CCC2C(=C)CCC3C2(C)CCCC3(C)C(=O)OC2OC(CO)C(C(C2O)O)O)/C)C(C(C1O)O)O OCCOCOC/C=C\CCCC=C)CCCC6C)CCCC6C)C=O)OCOCCO))CCC6O))O))O)))))))))))))))))))/C)))))CCC6O))O))O InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10- DQBCTTXPKJBNHF-YBEGLDIGSA-N CC1CCC2C(C(C)CC3CCCCC3)CCCC2C1CCCCCCC1CCCCC1 CC1CCC2C(C(O)OC3CCCCO3)CCCC2C1CCCCCOC1CCCCO1 C=C1CCC2C(C(=O)OC3CCCCO3)CCCC2C1CCC=CCOC1CCCCO1 CO;COC(OC)C;C/C=C(\C)C;C=C(C)C;COC(OC(C)=O)C IMPPAT3_PHYID015161 CID_131752350 Goshonoside F4 goshonoside f4|Goshonoside F4 CID_131752350 CHEBI:169901 OCC1OC(OC/C=C(\CCC2C(=C)CCC3C2(C)CCCC3(C)COC2OC(CO)C(C(C2O)O)O)/C)C(C(C1O)O)O OCCOCOC/C=C\CCCC=C)CCCC6C)CCCC6C)COCOCCO))CCC6O))O))O)))))))))))))))))))/C)))))CCC6O))O))O InChI=1S/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10- YQDMUEBOTCUADA-YVLHZVERSA-N CC1CCC2C(CCC3CCCCC3)CCCC2C1CCCCCCC1CCCCC1 CC1CCC2C(COC3CCCCO3)CCCC2C1CCCCCOC1CCCCO1 C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC=CCOC1CCCCO1 CO;COC(OC)C;C/C=C(\C)C;C=C(C)C;COC(C)OC IMPPAT3_PHYID015162 CID_131752396 Goshonoside F6 goshonoside f6|Goshonoside F6 CID_131752396 OCC1OC(C(C1O)O)OCC1OC(OC/C=C(/CCC2C(=C)CCC3C2(C)CCC(C3(C)CO)O)\C)C(C(C1O)O)O OCCOCCC5O))O))OCCOCOC/C=C/CCCC=C)CCCC6C)CCCC6C)CO)))O))))))))))))\C)))))CCC6O))O))O InChI=1S/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+ NUDLZKKCTSSWNM-MHWRWJLKSA-N CC1CCC2CCCCC2C1CCCCCCC1CCCC(CCC2CCCC2)C1 CC1CCC2CCCCC2C1CCCCCOC1CCCC(COC2CCCO2)O1 C=C1CCC2CCCCC2C1CCC=CCOC1CCCC(COC2CCCO2)O1 CO;COC(OC)C;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID015163 CID_131752351 Goshonoside F7 goshonoside f7|Goshonoside F7 CID_131752351 OCC1OC(OC/C=C(\CCC2C(=C)CCC3C2(C)CCC(C3(C)C)OC2OC(CO)C(C(C2O)O)O)/C)C(C(C1O)O)O OCCOCOC/C=C\CCCC=C)CCCC6C)CCCC6C)C))OCOCCO))CCC6O))O))O)))))))))))))))))/C)))))CCC6O))O))O InChI=1S/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3/b16-11- HILPXFUUVMCHIZ-WJDWOHSUSA-N CC1CCC2CC(CC3CCCCC3)CCC2C1CCCCCCC1CCCCC1 CC1CCC2CC(OC3CCCCO3)CCC2C1CCCCCOC1CCCCO1 C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC=CCOC1CCCCO1 CO;COC(OC)C;C/C=C(\C)C;C=C(C)C;COC(C)OC IMPPAT3_PHYID015164 CID_131752024 Rubinic acid rubinic-acid|rubinic acid|Rubinic acid CID_131752024 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)[C@H](O)CC1[C@]3(C)CCC(=O)C1(C)C)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))C=CCC[C@@][C@@]6CC%10))C))C)[C@H]O)CC[C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1 MFYBXHRQBFYAQZ-MNPGUHGCSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)O;CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID015165 CID_5458259 Eupalin eupalin CID_5458259 CHEMBL483203 ZINC000033913321 COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O COccOC))cccc6O))c=O)cco6)cccccc6))O))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3/t9-,15-,18+,19+,23-/m0/s1 CXVSHWFUBVZVSW-YPNBZCAISA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;c=O;coc;cO[C@@H](C)OC IMPPAT3_PHYID015166 CID_68111 Chrysophanol-9-anthrone 1,8-dihydroxy-3-methyl-9-anthrone|chrysarobin|chrysophanic acid 9-anthrone|chrysophanic acid-9-anthrone|chrysophanic-acid-9-anthrone|chrysophanol anthrone|chrysophanol-anthrone|chrysothrone CID_68111 CHEMBL122196 CHEBI:3686 ZINC000002040462 6307EF51M1 SCHEMBL1003557 Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O CcccCcccccc6C=O)c%10cc%14)O)))))O InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 ZZBWSNKBZKPGAK-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015167 CID_19132 Anthrone, 1,8-dihydroxy-3-methoxy-6-methyl- physcion anthrone|Physcion anthrone CID_19132 ZINC000006070486 72PNO71IWV SCHEMBL16225766 COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O COcccCcccC)ccc6C=O)c%10cc%14)O)))))O InChI=1S/C16H14O4/c1-8-3-9-5-10-6-11(20-2)7-13(18)15(10)16(19)14(9)12(17)4-8/h3-4,6-7,17-18H,5H2,1-2H3 DRQZSQDHMHEDQS-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID015168 CID_23662386 Potassium hydrogen oxalate potassium hydrogen oxalate|potassium binoxalate CID_23662386 L3W2519LG2 SCHEMBL106862 MolPort-023-221-593 OC(=O)C(=O)[O-].[K+] OC=O)C=O)[O-].[K+] InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1 JMTCDHVHZSGGJA-UHFFFAOYSA-M O=C([O-])C(=O)O;[K+] IMPPAT3_PHYID015169 CID_14681454 [5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate "2'',6''-di-o-acetyl-iso-orientin|2"",6""-di-o-acetylisoorientin" CID_14681454 CC(=O)OC1C(O)C(O)C(OC1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)COC(=O)C CC=O)OCCO)CO)COC6ccO)cccc6O))c=O)cco6)cccccc6)O))O)))))))))))))))COC=O)C InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3 JBEPAVBUODEETF-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 cO;COC(C)=O;CO;COC;c=O;coc IMPPAT3_PHYID015170 CID_14681458 [2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate "2''-o-acetyliso-orientin|2""-o-acetylisoorientin" CID_14681458 OCC1OC(C(C(C1O)O)OC(=O)C)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OCCOCCCC6O))O))OC=O)C))))ccO)cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3 LZCYTIIPENLJKB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;COC(C)=O;c=O;coc IMPPAT3_PHYID015171 CID_13084799 6,8-dihydroxy-3-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrah ydropyran-2-yloxy)]anthracene-9,10-dione physcion-1-o-β-d-glucopyranoside CID_13084799 MolPort-009-753-044 OCC1OC(Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)O)C(C(C1O)O)O OCCOCOcccC)ccc6C=O)ccC6=O))cccc6O)))O)))))))))))))CCC6O))O))O InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 ZXXFEBMBNPRRSI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cOC(C)OC;cC(=O)c;cO IMPPAT3_PHYID015172 CID_66021 1,2,3-Propanetriol, diacetate 1,2-diacetin CID_66021 CHEBI:173246 9W955270ZW SCHEMBL77521 MolPort-006-149-090 OCC(OC(=O)C)COC(=O)C OCCOC=O)C)))COC=O)C InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3 UXDDRFCJKNROTO-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID015173 CID_6916005 Calcium Maleate calcium-maleate CID_6916005 SCHEMBL372273 [O-]C(=O)/C=C\C(=O)[O-].[Ca+2] [O-]C=O)/C=C\C=O)[O-].[Ca+2] InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-; HDRTWMBOUSPQON-ODZAUARKSA-L O=C([O-])/C=C\C(=O)[O-];[Ca+2] IMPPAT3_PHYID015174 CID_5748541 7-Hydroxy-2,3-dimethylchromone 7-hydroxy-2,3-dimethylchromone CID_5748541 ZINC000038175152 SCHEMBL3956317 Oc1ccc2c(c1)oc(c(c2=O)C)C Occcccc6)occc6=O))C))C InChI=1S/C11H10O3/c1-6-7(2)14-10-5-8(12)3-4-9(10)11(6)13/h3-5,12H,1-2H3 UZYVCVUBLCTORQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cO;c=O;coc IMPPAT3_PHYID015175 CHEMSPIDER_138672 Taifine Taifine COc1ccc2c(c1)n(CC)c1c(c2=O)cco1 COcccccc6)nCC))ccc6=O))cco5 InChI=1S/C14H13NO3/c1-3-15-12-8-9(17-2)4-5-10(12)13(16)11-6-7-18-14(11)15/h4-8H,3H2,1-2H3 NTWKCDCNZLHNHW-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2NC2OCCC21 O=c1c2ccccc2[nH]c2occc12 cn(C)c;cOC;c=O;coc IMPPAT3_PHYID015176 CID_21575185 Angustifolin angustifolin CID_21575185 CHEMBL517598 ZINC000040393196 MolPort-039-338-816 CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1[C@H](O)C[C@H](C2)C(=C)C3=O)C CO[C@H]OC[C@][C@@H]5[C@]CCC6)))COC=O)[C@][C@H]6[C@H]O)C[C@H]C6)C=C)C7=O)))))))))))))C InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1 OCIBRRBOOBNKJY-CQVBDWECSA-N CC1C2CCC3C4(CCCC5CCCC54)CCC(C)C3(C2)C1C CC1C2CCC3C4(CCCC5COCC54)COC(O)C3(C2)C1O C=C1C(=O)C23CC1CCC2C1(CCCC2COCC21)COC3=O CO[C@H](C)OC;COC(=O)C;CO;C=C(C)C(=O)C IMPPAT3_PHYID015177 CID_353825 Graveoline Rutamine|graveoline|Graveoline|graveolin CID_353825 CHEMBL1371756 CHEBI:5541 ZINC000000265501 MolPort-002-511-146 Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2 Cnccc=O)cc6cccc6))))))))cccccc6)OCO5 InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 COBBNRKBTCBWQP-UHFFFAOYSA-N CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 OC1CC(C2CCC3OCOC3C2)NC2CCCCC12 O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12 cn(C)c;c=O;c1cOCO1 IMPPAT3_PHYID015178 CID_182169 Benahorin benahorin CID_182169 ZINC000005355890 XG552ER50Z SCHEMBL15756388 MolPort-019-937-459 C=CC(c1c2ccc(=O)oc2c(c2c1cco2)OC)(C)C C=CCccccc=O)oc6ccc%10cco5)))))OC))))))))))C)C InChI=1S/C17H16O4/c1-5-17(2,3)13-10-6-7-12(18)21-15(10)16(19-4)14-11(13)8-9-20-14/h5-9H,1H2,2-4H3 IFAIUWDLBBYPMZ-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 C=CC;c=O;coc;cOC IMPPAT3_PHYID015179 CID_44558951 6-(1,3-Benzodioxole-5-yl)-2-hexanol moskachan c CID_44558951 CHEMBL486379 CC(CCCCc1ccc2c(c1)OCO2)O CCCCCCcccccc6)OCO5))))))))))))O InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3 CRJTVKZRDOEDRM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c1cOCO1;CO IMPPAT3_PHYID015180 CID_62098 Piperonyl acetone piperonylacetone|4-(3,4-methylenedioxyphenyl)-2-butanone CID_62098 CHEMBL3184992 CHEBI:173930 ZINC000000052601 081VVC9H34 SCHEMBL7406 MolPort-000-701-637 CC(=O)CCc1ccc2c(c1)OCO2 CC=O)CCcccccc6)OCO5 InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3 TZJLGGWGVLADDN-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 CC(C)=O;c1cOCO1 IMPPAT3_PHYID015181 CID_85789 2-Undecanol, acetate 2-undecanyl acetate CID_85789 2W9934TR9G SCHEMBL316946 CCCCCCCCCC(OC(=O)C)C CCCCCCCCCCOC=O)C)))C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3 HABRKYMFOVMIBP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015182 CID_15590168 3-Isopropyl-2-methoxy-5-methylpyrazine 2-methoxy-3-isopropyl-5-methylpyrazine CID_15590168 CHEMBL328943 CHEBI:172421 SCHEMBL2554455 COc1ncc(nc1C(C)C)C COcnccnc6CC)C))))C InChI=1S/C9H14N2O/c1-6(2)8-9(12-4)10-5-7(3)11-8/h5-6H,1-4H3 NCKFIUKGRGDXBF-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cOC;cnc IMPPAT3_PHYID015183 CID_17785347 2-Methyloctyl acetate 2-methyloctyl acetate CID_17785347 SCHEMBL4585164 CCCCCCC(COC(=O)C)C CCCCCCCCOC=O)C))))C InChI=1S/C11H22O2/c1-4-5-6-7-8-10(2)9-13-11(3)12/h10H,4-9H2,1-3H3 FERMSPAGNQMECU-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015184 CID_129658968 2-Methylnonyl ethanoate 2-methylnonyl acetate CID_129658968 CCCCCCCC(COC(=O)C)C CCCCCCCCCOC=O)C))))C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-11(2)10-14-12(3)13/h11H,4-10H2,1-3H3 YOLQEBXEBREFHW-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015185 CID_69042579 2-Methyldecyl acetate 2-methyldecyl acetate CID_69042579 CCCCCCCCC(COC(=O)C)C CCCCCCCCCCOC=O)C))))C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-12(2)11-15-13(3)14/h12H,4-11H2,1-3H3 GUHXWEHNJGZTEE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015186 CID_6040503 Piperonylidene acetone 3,4-methylenedioxybenzyl acetone|3,4-methylene dioxybenzyle acetone CID_6040503 CHEMBL104084 ZINC000001754404 T43BYJ64EG SCHEMBL2027162 MolPort-002-929-948 CC(=O)/C=C/c1ccc2c(c1)OCO2 CC=O)/C=C/cccccc6)OCO5 InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+ XIYPXOFSURQTTJ-NSCUHMNNSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 c/C=C/C(C)=O;c1cOCO1 IMPPAT3_PHYID015187 CID_5367475 (3E,5Z)-octa-1,3,5-triene 1,3-trans-5-cis-octatriene CID_5367475 CC/C=C\C=C\C=C CC/C=C\C=C\C=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5+,8-6- HOXGZVUCAYFWGR-YMBWGVAGSA-N C=C/C=C/C=C\C IMPPAT3_PHYID015188 CID_20551703 4-Methyl-3-sulfanylhexan-1-ol 4-methyl-3-sulfanylhexan-1-ol CID_20551703 SCHEMBL11267170 OCCC(C(CC)C)S OCCCCCC))C))S InChI=1S/C7H16OS/c1-3-6(2)7(9)4-5-8/h6-9H,3-5H2,1-2H3 CBYLAMCWEXBWEE-UHFFFAOYSA-N CO;CS IMPPAT3_PHYID015189 CID_11044132 Graveolinine graveolinine|Graveolinine CID_11044132 CHEMBL2205100 CHEBI:173977 ZINC000005386772 COc1cc(nc2c1cccc2)c1ccc2c(c1)OCO2 COcccncc6cccc6)))))))cccccc6)OCO5 InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3 QGCORDIPOBZNKC-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 C1CCC2NC(C3CCC4OCOC4C3)CCC2C1 c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1 cOC;cnc;c1cOCO1 IMPPAT3_PHYID015190 CID_348484 Evoxanthine evoxanthine|Evoxanthine CID_348484 ZINC000005495493 MolPort-046-857-321 COc1c2OCOc2cc2c1c(=O)c1c(n2C)cccc1 COccOCOc5ccc9c=O)ccn6C))cccc6 InChI=1S/C16H13NO4/c1-17-10-6-4-3-5-9(10)14(18)13-11(17)7-12-15(16(13)19-2)21-8-20-12/h3-7H,8H2,1-2H3 ULBVHYNIDQSMFC-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCC3CC21 OC1C2CCCCC2NC2CC3OCOC3CC21 O=c1c2ccccc2[nH]c2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;cn(C)c IMPPAT3_PHYID015191 CID_363452 Naphthoherniarin naphthoherniarin CID_363452 CHEBI:169827 ZINC000001619934 COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1cc2ccc(=O)oc2cc1OC COC=CC=O)ccC6=O))cccc6)C)))cccccc=O)oc6cc%10OC InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3 MSDIEAZOLJWCBV-UHFFFAOYSA-N CC1CCC2CC(C3CCCC4C(C)CCC(C)C43)CCC2C1 OC1CCC2CC(C3CCCC4C(O)CCC(O)C43)CCC2O1 O=C1C=CC(=O)c2c1cccc2-c1ccc2oc(=O)ccc2c1 COC1=CC(=O)ccC1=O;c=O;coc;cOC IMPPAT3_PHYID015192 CID_44144315 Pangelin 7h-furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (r)-|pangelin|Pangelin CID_44144315 CHEMBL1870203 O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(=C)C)O)cco1 O=ccccco6)cccc6OC[C@@H]C=C)C))O)))))cco5 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1 BVMOMQJYQYBMKL-LBPRGKRZSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 c=O;coc;cOC;C=C(C)C;CO IMPPAT3_PHYID015193 CID_5317836 Gravacridonediol gravacridonediol|Gravacridonediol|gravacridondiol CID_5317836 CHEMBL562500 OCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3 RQAGSTDFTGSIGB-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 CO;cOC;cO;c=O;cn(C)c IMPPAT3_PHYID015194 CID_71396179 4,6,7-Trimethoxy-2,3-dihydrofuro[2,3-b]quinoline 2,3-dihydrokokusaginine CID_71396179 COc1cc2c(cc1OC)nc1c(c2OC)CCO1 COcccccc6OC))))nccc6OC)))CCO5 InChI=1S/C14H15NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h6-7H,4-5H2,1-3H3 SABVVKZCXIVAMA-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3c(cc2c1)CCO3 cOC;cnc IMPPAT3_PHYID015195 CID_14805775 Gravacridonol gravacridonol|Gravacridonol CID_14805775 CHEBI:174351 OCC(=C)C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 OCC=C)COccC5)cccc6)O))c=O)ccn6C))cccc6 InChI=1S/C19H17NO4/c1-10(9-21)15-7-12-16(24-15)8-14(22)17-18(12)20(2)13-6-4-3-5-11(13)19(17)23/h3-6,8,15,21-22H,1,7,9H2,2H3 LTIJMFZBJZDNOD-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 CO;C=C(C)C;cOC;cO;c=O;cn(C)c IMPPAT3_PHYID015196 CID_100916216 20-Hydroxyrutacridone epoxide hydroxyrutacridone epoxide CID_100916216 CHEBI:174562 OCC1(CO1)C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 OCCCO3))COccC5)cccc6)O))c=O)ccn6C))cccc6 InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3 OJJHKXKXZMBCHJ-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CC(C4CC4)CC3CCC12 OC1C2CCCCC2NC2C3CC(C4CO4)OC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OC(C1CO1)C3 CO;CC1(C)CO1;cOC;cO;c=O;cn(C)c IMPPAT3_PHYID015197 CID_442931 Furo(2,3-b)quinolinium, 2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-9-methyl-, (R)- ribalinium CID_442931 CHEBI:8839 COc1c2C[C@@H](Oc2[n+](c2c1cc(O)cc2)C)C(O)(C)C COccC[C@@H]Oc5[n+]cc9ccO)cc6))))))C))))CO)C)C InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1/t13-/m1/s1 RUZDYQSFFIVRRP-CYBMUJFWSA-O C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2[nH+]c3c(cc2c1)CCO3 cOC;c[n+](C)c;cO;CO IMPPAT3_PHYID015198 CID_176456 Rutalinium rutalinium|Rutalinium CID_176456 CHEBI:174764 COc1c2CC(O)C(Oc2[n+](c2c1cc(O)cc2)C)(C)C COccCCO)COc6[n+]cc%10ccO)cc6))))))C))))C)C InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1 YNZXAOOXQYAYLT-UHFFFAOYSA-O C1CCC2CC3CCCCC3CC2C1 C1CCC2NC3OCCCC3CC2C1 c1ccc2[nH+]c3c(cc2c1)CCCO3 cOC;CO;c[n+](C)c;cO IMPPAT3_PHYID015199 CID_5317837 Gravacridonediol methyl ether Gravacridonediol monomethyl ether CID_5317837 CHEMBL560820 CHEBI:169842 COCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C COCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3 YYTVGIBSAJVHGD-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 COC;cOC;cO;c=O;cn(C)c;CO IMPPAT3_PHYID015200 CID_21586648 Gravacridonetriol gravacridonetriol|gravacridontriol|Gravacridonetriol CID_21586648 CHEMBL556882 CHEBI:169444 OCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(CO)O OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))CO))O InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3 GJDBWKOONRHBIM-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 CO;cOC;cO;c=O;cn(C)c IMPPAT3_PHYID015201 CID_116363 2,4-Heptadecanedione heptadecane-2,4-dione CID_116363 CHEBI:171737 SCHEMBL6295743 CCCCCCCCCCCCCC(=O)CC(=O)C CCCCCCCCCCCCCC=O)CC=O)C InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3 VZRNDOSIHXJXCH-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID015202 CID_182049 Rutacultin rutacultin CID_182049 CHEBI:174617 ZINC000005355915 SCHEMBL18397550 MolPort-019-937-457 COc1cc2oc(=O)c(cc2cc1OC)C(C=C)(C)C COcccoc=O)ccc6cc%10OC))))))CC=C))C)C InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3 IPLJDPYEDULBAK-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;C=CC IMPPAT3_PHYID015203 CID_5321539 Suberenone suberenone|Suberenone CID_5321539 CHEBI:174256 COc1cc2oc(=O)ccc2cc1/C=C/C(=O)C COcccoc=O)ccc6cc%10/C=C/C=O)C InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ GSVYFPMXLIFUDJ-ONEGZZNKSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;c/C=C/C(C)=O IMPPAT3_PHYID015204 CID_5315835 Gravacridonechlorine Gravacridone chlorine|Gravacridone-chlorine CID_5315835 OCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(Cl)C OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))Cl)C InChI=1S/C19H18ClNO4/c1-19(20,9-22)15-7-11-14(25-15)8-13(23)16-17(11)21(2)12-6-4-3-5-10(12)18(16)24/h3-6,8,15,22-23H,7,9H2,1-2H3 NJSSDVNYKRNTDP-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 CO;cOC;cO;c=O;cn(C)c;CCl IMPPAT3_PHYID015205 CID_14380428 Hallacridone hallacridone|Hallacridone CID_14380428 CHEBI:170087 CC(=O)c1oc2c(c1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 CC=O)coccc5)cccc6)O))c=O)ccn6C))cccc6 InChI=1S/C18H13NO4/c1-9(20)14-7-11-15(23-14)8-13(21)16-17(11)19(2)12-6-4-3-5-10(12)18(16)22/h3-8,21H,1-2H3 GZVRDNACRGJZNW-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c1ccc1occc12 cC(C)=O;coc;cO;c=O;cn(C)c IMPPAT3_PHYID015206 CID_10063343 2-Undecyl-4(1H)-quinolinone 2-n-undecyl-4-quinolone CID_10063343 CHEMBL2042447 CHEBI:166579 ZINC000070455164 SCHEMBL16431614 CCCCCCCCCCCc1cc(=O)c2c([nH]1)cccc2 CCCCCCCCCCCccc=O)cc[nH]6)cccc6 InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22) KKSIGOUTTVXAKQ-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 c[nH]c;c=O IMPPAT3_PHYID015207 CID_13967189 1-Methyl-2-nonylquinolin-4(1H)-one 1-methyl-2-n-nonyl-4-quinolone CID_13967189 CHEBI:174025 ZINC000067903300 MolPort-005-944-713 CCCCCCCCCc1cc(=O)c2c(n1C)cccc2 CCCCCCCCCccc=O)ccn6C))cccc6 InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3 XIGBBPQAXHSVSN-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 c=O;cn(C)c IMPPAT3_PHYID015208 CID_528742 9-Methyldecan-2-one 9-methyl-2-decanone CID_528742 SCHEMBL1783020 CC(CCCCCCC(=O)C)C CCCCCCCCC=O)C))))))))C InChI=1S/C11H22O/c1-10(2)8-6-4-5-7-9-11(3)12/h10H,4-9H2,1-3H3 ZXNPJCRZXGWODB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID015209 CID_33744 2-Nonene non-2-ene CID_33744 CCCCCCC=CC CCCCCCC=CC InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3,5H,4,6-9H2,1-2H3 IICQZTQZQSBHBY-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID015210 CID_522440 Dodec-2-ene dodec-2-ène CID_522440 CHEBI:167555 CCCCCCCCCC=CC CCCCCCCCCC=CC InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3 ADOQBZAVKYCFOI-UHFFFAOYSA-N CC=CC IMPPAT3_PHYID015211 CID_3083928 Dimethylfraxetin 678-trimethoxycoumarin CID_3083928 CHEMBL253551 CHEBI:93172 ZINC000002516970 SCHEMBL2464275 MolPort-003-665-738 COc1c(OC)c(OC)cc2c1oc(=O)cc2 COccOC))cOC))ccc6oc=O)cc6 InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 RAYQKHLZHPFYEJ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID015212 CID_53356216 Pinnarine pinnarin CID_53356216 CHEBI:68106 O[C@@H]1/C=C/[C@H](C)[C@H]2CCC[C@@]32CCC[C@@H](N3)C/C=C(/C(=O)OCC/C(=C/1)/Cl)\C O[C@@H]/C=C/[C@H]C)[C@H]CCC[C@]5CCC[C@@H]N6)C/C=C/C=O)OCC/C=C/%22)/Cl))))))\C InChI=1S/C23H34ClNO3/c1-16-8-10-20(26)15-18(24)11-14-28-22(27)17(2)7-9-19-5-3-12-23(25-19)13-4-6-21(16)23/h7-8,10,15-16,19-21,25-26H,3-6,9,11-14H2,1-2H3/b10-8+,17-7+,18-15-/t16-,19+,20+,21+,23+/m0/s1 YETAKRZPZUKKMS-IBSBDYNISA-N CC1CCCCCCCCCC2CCCC23CCCC(CCC1)C3 OC1CCCC2CCCC3(CCCC3CCCCCCCCO1)N2 O=C1C=CCC2CCCC3(CCCC3CC=CCC=CCCO1)N2 CO;C/C=C/C;CNC;C/C=C(\C)C(=O)OC;C/C(Cl)=C/C IMPPAT3_PHYID015213 CID_5486900 Isogravacridonechlorine isogravacridonchlorine CID_5486900 CHEMBL486378 ClCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C ClCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))O)C InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3 PGOOUZZLZBIMRI-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCC3CCC12 OC1C2CCCCC2NC2C3CCOC3CCC12 O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 CCl;cOC;cO;c=O;cn(C)c;CO IMPPAT3_PHYID015214 CID_25002956 7,3'-Di-O-methylisoorientin isoorientin-7-3’-dimethyl ether|isoorientin-7,3'-dimethylether|isoorientin-7,3'-dimethyl ether CID_25002956 CHEBI:131792 ZINC000059736734 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)OC)))O InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1 JCIFZANQIXZLGH-QJLVSEQISA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 CO;cO;COC;cOC;c=O;coc IMPPAT3_PHYID015215 CID_44258381 Orientin 7,3'-dimethyl ether orientin-7-3?-dimethyl ether|orientin-7, 3'-dimethylether|orientin-7,3'-dimethyl ether CID_44258381 OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O OCCO[C@H]C[C@H][C@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6)OC)))O)))))))))O InChI=1S/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3/t16?,19-,20-,21?,23-/m0/s1 SFCOOUKNSXBTFD-RSEIVKCDSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 CO;cO;COC;cOC;coc;c=O IMPPAT3_PHYID015216 CID_5322022 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one tricin-7-glucoside|tricin and its 7-glucoside CID_5322022 CHEBI:131776 ZINC000031169959 SCHEMBL2430330 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccOC))ccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1 JGXFMIJHKASCIZ-LDBVRRDLSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID015217 CID_44257701 Neoisoschaftoside neoisoschaftoside CID_44257701 OCC1O[C@H](C([C@@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@@H][C@@H]6O))O))O))ccO)c[C@H]OC[C@@H][C@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18+,21+,22?,23?,25+,26-/m0/s1 OVMFOVNOXASTPA-KCXAMAPESA-N CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID015218 CID_5491778 Tricin 7-(2''-rhamnosyl)-alpha-galacturonide "tricin-7-(2''-rhamnosyl)-α-galacturonide|tricin-7-(2""-rhamnosyl)-alpha-galacturonide" CID_5491778 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19-,21+,22+,23-,24+,25-,26+,28-,29-/m0/s1 CFWKEIXHBVWGIW-SNCHYJEASA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 cOC;cO;c=O;coc;cO[C@H](C)OC;CC(=O)O;CO[C@@H](C)OC;CO IMPPAT3_PHYID015219 CID_638129 Mesaconic acid mesaconic acid CID_638129 CHEBI:16600 ZINC000004501410 90UTM639KK SCHEMBL28517 MolPort-001-779-976 OC(=O)/C=C(/C(=O)O)\C OC=O)/C=C/C=O)O))\C InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ HNEGQIOMVPPMNR-NSCUHMNNSA-N C/C(=C\C(=O)O)C(=O)O IMPPAT3_PHYID015220 CID_101603339 Sagittariol sagittariol|Sagittariol CID_101603339 CHEBI:170117 OCC1=CCCC2C1(C)CCC(C2(C)CCC(C=C)(O)C)C OCC=CCCCC6C)CCCC6C)CCCC=C))O)C)))))C InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3 VAQFTHFEFSWPGQ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;CC=C(C)C;C=CC IMPPAT3_PHYID015221 CID_10494596 Trifolione A trifolione a|Trifolione A CID_10494596 ZINC000038881190 C=C[C@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC(=O)C[C@]1(C)CO C=C[C@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)CC=O)C[C@]6C)CO InChI=1S/C20H30O2/c1-5-18(2)9-8-16-14(10-18)6-7-17-19(3,13-21)11-15(22)12-20(16,17)4/h5,10,16-17,21H,1,6-9,11-13H2,2-4H3/t16-,17-,18-,19-,20+/m1/s1 HKFZBGDCJPXQHN-WAPOTWQKSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1CCC2CCC3=CCCCC3C2C1 C=CC;CC(=CC)C;CC(=O)C;CO IMPPAT3_PHYID015222 CID_10805526 Trifolione B trifolione b|Trifolione B CID_10805526 ZINC000015060812 C=C[C@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@H]1[C@@]2(C)CC(=O)C[C@]1(C)CO C=C[C@]C)CC[C@@H]C=C6)[C@@H]O)C[C@H][C@@]6C)CC=O)C[C@]6C)CO InChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1 IELVJZDCYZGSKG-BGSOWLKRSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1CCC2CCC3=CCCCC3C2C1 C=CC;CC=C(C)C;CO;CC(=O)C IMPPAT3_PHYID015223 CID_10829382 Trifolione C trifolione c|Trifolione C CID_10829382 ZINC000085640196 OCC1(CO)CC(=O)C[C@@]2([C@@H]1CCC1=C[C@](CC[C@@H]21)(C)C=C)C OCCCO))CC=O)C[C@@][C@@H]6CCC=C[C@]CC[C@@H]%106)))C)C=C))))))))C InChI=1S/C20H30O3/c1-4-18(2)8-7-16-14(9-18)5-6-17-19(16,3)10-15(23)11-20(17,12-21)13-22/h4,9,16-17,21-22H,1,5-8,10-13H2,2-3H3/t16-,17+,18-,19+/m1/s1 BYDKNUMVSZVMJL-HCXYKTFWSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1CCC2CCC3=CCCCC3C2C1 CO;CC(=O)C;CC(=CC)C;C=CC IMPPAT3_PHYID015224 CID_10568746 Trifolione D trifolione d|Trifolione D CID_10568746 ZINC000038784077 OCC1(CO)CC(=O)C[C@@]2([C@@H]1C[C@H](O)C1=C[C@](CC[C@@H]21)(C)C=C)C OCCCO))CC=O)C[C@@][C@@H]6C[C@H]O)C=C[C@]CC[C@@H]%106)))C)C=C))))))))C InChI=1S/C20H30O4/c1-4-18(2)6-5-15-14(10-18)16(24)7-17-19(15,3)8-13(23)9-20(17,11-21)12-22/h4,10,15-17,21-22,24H,1,5-9,11-12H2,2-3H3/t15-,16+,17+,18-,19+/m1/s1 GUCMEFFLGFUFEJ-SPOLIRPYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1CCC2CCC3=CCCCC3C2C1 CO;CC(=O)C;CC=C(C)C;C=CC IMPPAT3_PHYID015225 CID_10718822 Arabinothalictoside arabinothalictoside CID_10718822 ZINC000138086562 [O-][N+](=O)CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O [O-][N+]=O)CCcccccc6))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 ZHVLPKFAODFQST-UUOPEYFDSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 C[N+](=O)[O-];cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID015226 CID_10647991 Sagittarioside a sagittarioside a|Sagittarioside a CID_10647991 ZINC000140650227 OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]2([C@H]3CC[C@](O2)(C)C=C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@]O6)C)C=C))))))C)))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H44O7/c1-6-24(3)12-8-18-25(4)11-7-10-23(2,17(25)9-13-26(18,5)33-24)15-31-22-21(30)20(29)19(28)16(14-27)32-22/h6,16-22,27-30H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26+/m1/s1 RWOAZASDEROKIH-VPTOQSDSSA-N C1CCC(CCC2CCCC3C4CCCCC4CCC23)CC1 C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1 C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1 CO;CO[C@@H](C)OC;COC;C=CC IMPPAT3_PHYID015227 CID_101692676 Sagittarioside b sagittarioside b|Sagittarioside b CID_101692676 ZINC000255262174 OC[C@H]1O[C@@H](OC[C@]2(O)C[C@@]34C[C@H]2CC[C@H]4[C@]2([C@H](CC3)[C@@](C)(CCC2)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(31)32)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-34-21-20(30)19(29)18(28)15(11-27)35-21/h14-21,27-30,33H,3-13H2,1-2H3,(H,31,32)/t14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25+,26-/m1/s1 RDJJPCDVQOJULI-WPGYLICUSA-N C1CCC(CCC2CC34CCC5CCCCC5C3CCC2C4)CC1 C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1 C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1 CO;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID015228 CHEMSPIDER_9559643 Friedel-1-en-3-one Friedel-1-en-3-one O=C1C=C[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C O=CC=C[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C InChI=1S/C30H48O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h9-10,20,22-24H,11-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 MBWGRAHRCWMYAX-SVRPQWSVSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1C=CC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 CC=CC(=O)C IMPPAT3_PHYID015229 CID_101967098 Salacia quinonemethide salacia quinonemethide|Salacia quinonemethide CID_101967098 ZINC000238768038 COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)C(=c2c1ccc1c2=CC(=O)C(=C1C)O)C)C COC=O)[C@@]C)C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)C=cc5cccc6=CC=O)C=C6C))O))))))))))C)))C InChI=1S/C29H34O5/c1-15-17-8-9-19-23(18(17)12-20(30)24(15)32)16(2)29(6)21-13-27(4,25(33)34-7)22(31)14-26(21,3)10-11-28(19,29)5/h8-9,12,21,32H,10-11,13-14H2,1-7H3/t21-,26+,27+,28-,29+/m1/s1 WQWVVEFJOYBRTQ-DDOYSYFBSA-N CC1CCC2C(CCC3C2CC2C4CC(C)CCC4CCC23)C1 OC1CCC2C(CCC3C2CC2C4CC(O)CCC4CCC23)C1 O=C1C=Cc2ccc3c(c2=C1)=CC1C3CCC2CC(=O)CCC21 COC(C)=O;CC(=O)C;CC(=O)C(O)=C(C)c IMPPAT3_PHYID015230 CID_44593364 Salaspermic acid salaspermic acid|Salaspermic acid CID_44593364 CHEBI:66153 ZINC000042887783 C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2 C[C@H][C@]O)CC[C@@H][C@@]6CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C))))))))CO7 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1 ZXENWDWQTWYUGY-UUZWCOCASA-N C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3 C1CCC2C(C1)CCC1C2CCC2C1CCC13COC(CCC21)C3 CO[C@@](O)(C)C;CC(=O)O IMPPAT3_PHYID015231 CID_15559331 Fragilin fragilin CID_15559331 CHEBI:144155 5FI0O7S06V COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1Cl)O)O COcccC=O)cccC)ccc6C=O)c%10cc%14Cl))O)))))O InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3 RTBAOFRCWWQFHB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cCl;cO IMPPAT3_PHYID015232 CID_117440 Salireposide salireposide|Salireposide CID_117440 CHEMBL464611 CHEBI:137508 ZINC000006095825 YUB3J70275 OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 UQCOPGRRWQCCFR-BFMVXSJESA-N CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1 O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1 CO;cO[C@@H](C)OC;cC(=O)OC;cO IMPPAT3_PHYID015233 CID_100982915 Alboside I alboside CID_100982915 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6)OC)))O InChI=1S/C25H32O11/c1-12-16(28)10-14-7-8-33-24(20(12)14)36-25-23(22(31)21(30)18(11-26)34-25)35-19(29)6-4-13-3-5-15(27)17(9-13)32-2/h3-9,12,14,16,18,20-28,30-31H,10-11H2,1-2H3/b6-4+/t12-,14-,16-,18+,20+,21+,22-,23+,24-,25-/m0/s1 KWGAFQKENQSNHF-LFVRPZHJSA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCC2CCCC21 OC(CCC1CCCCC1)OC1CCCOC1OC1OCCC2CCCC21 O=C(C=Cc1ccccc1)OC1CCCOC1OC1OC=CC2CCCC21 CO;cOC;CO[C@@H](O[C@H]1CCC=CO1)C;cO;c/C=C/C(=O)OC IMPPAT3_PHYID015234 CID_13345441 quercetin 3,7-di-O-glucoside quercetin-3,7-di-o-glucoside CID_13345441 OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2O[C@H](CO)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]OCOcccO)ccc6)occc6=O))OCO[C@H]CO))[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O)))))))))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20-,21-,22-,23-,26?,27?/m1/s1 BNSCASRSSGJHQH-HRLWCOGNSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC(C)OC;cO;coc;c=O IMPPAT3_PHYID015235 CID_3083619 Tremuloidin tremuloidin CID_3083619 CHEMBL516994 CHEBI:155892 ZINC000015657775 F2UU914Q2B SCHEMBL1055081 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))OC=O)cccccc6 InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 FWPNCAYVELBDRB-BFMVXSJESA-N CC(CC1CCCCC1CC1CCCCC1)C1CCCCC1 OC(OC1CCCOC1OC1CCCCC1)C1CCCCC1 O=C(OC1CCCOC1Oc1ccccc1)c1ccccc1 CO;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID015236 CID_14048616 Vimalin vimalin CID_14048616 ZINC000034214054 N08S5L5SV5 OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/cccccc6))OC))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H22O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 XRQSXJGKRJVWSU-FAOXUISGSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCOC2CCCCO2)CC1 C(=Cc1ccccc1)COC1CCCCO1 CO;CO[C@@H](C)OC;c/C=C/C;cOC IMPPAT3_PHYID015237 CID_442989 Trichocarpin trichocarpin CID_442989 CHEBI:9687 ZINC000004098882 SCHEMBL7781046 OC[C@H]1O[C@@H](Oc2ccc(cc2C(=O)OCc2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)OCcccccc6)))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 QJWRHLSORLOREK-BFMVXSJESA-N CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1OC1CCCCO1 O=C(OCc1ccccc1)c1ccccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cC(=O)OC;cO IMPPAT3_PHYID015238 CHEMSPIDER_29273183 Capreoside capreoside OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1 GHYGFLACCCIQKR-FZDLENLWSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCO4)O3)ccc12 CO;cO;cOC;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID015239 CID_101939798 Salicaprin salicaprin|salicapriin CID_101939798 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO InChI=1S/C27H30O15/c1-37-16-4-10(2-3-12(16)30)15-7-14(32)20-13(31)5-11(6-17(20)39-15)38-27-25(23(35)21(33)18(8-28)41-27)42-26-24(36)22(34)19(9-29)40-26/h2-7,18-19,21-31,33-36H,8-9H2,1H3/t18-,19+,21+,22+,23+,24-,25-,26+,27-/m1/s1 IEGZMILPYJMRPV-MJHNRJJVSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;coc;c=O;cOC IMPPAT3_PHYID015240 CID_181701 Bicolorine (Delphinium) delphinium CID_181701 CCN1CC2(C)CCC(C34C1C(C(C23)O)C1(O)CC(C2CC4C1C2O)OC)O CCNCCC)CCCCC8CCC95)O))CO)CCCCC9C7C5O))))))OC))))))))O InChI=1S/C22H35NO5/c1-4-23-9-20(2)6-5-13(24)22-11-7-10-12(28-3)8-21(27,14(11)16(10)25)15(19(22)23)17(26)18(20)22/h10-19,24-27H,4-9H2,1-3H3 NETPSJUPEOQHLK-UHFFFAOYSA-N C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 CN(C)C;CO;COC IMPPAT3_PHYID015241 CID_5281776 Grandidentatin grandidentatin CID_5281776 CHEMBL3327187 CHEBI:5534 ZINC000004098733 OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O OC[C@H]O[C@@H]O[C@@H]CCCC[C@@H]6O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1 ZTMPDTJBTNGZJH-QMZLQNRASA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCOC1OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCCC1 CO;CO[C@@H](C)OC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID015242 CID_54032180 24-Ethylcholestan-3-ol 24-ethylcholestan-3-ol CID_54032180 SCHEMBL3149669 CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(C2)O)C CCCCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)O)))))))))))))))))C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 LGJMUZUPVCAVPU-ZHAZTCKLSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID015243 CID_11461 3-Methoxybenzoic acid 3-methoxybenzoic acid|m-anisic acid CID_11461 CHEMBL22425 CHEBI:88458 ZINC000000120430 E2I36FH6QZ SCHEMBL63427 MolPort-000-651-928 COc1cccc(c1)C(=O)O COcccccc6)C=O)O InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) XHQZJYCNDZAGLW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cOC IMPPAT3_PHYID015244 CID_18509381 Salvadourea salvadourea CID_18509381 SCHEMBL3815151 COc1cccc(c1)CNC(=O)NCc1cccc(c1)OC COcccccc6)CNC=O)NCcccccc6)OC InChI=1S/C17H20N2O3/c1-21-15-7-3-5-13(9-15)11-18-17(20)19-12-14-6-4-8-16(10-14)22-2/h3-10H,11-12H2,1-2H3,(H2,18,19,20) JZIDBUSSAJEFLR-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCCCC1 OC(NCC1CCCCC1)NCC1CCCCC1 O=C(NCc1ccccc1)NCc1ccccc1 cOC;CNC(=O)NC IMPPAT3_PHYID015245 CID_101630443 Salvadoraside salvadoraside|Salvadoraside CID_101630443 ZINC000255221135 OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6OC))))C[C@H]CO[C@@H][C@H]5CO)))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,33-,34-/m0/s1 JJHDIHQKWJEDDR-AKQAFXPFSA-N C1CCC(CC2CCC(CC3CCC(C4CCC(CC5CCCCC5)CC4)C3)CC2)CC1 C1CCC(OC2CCC(CC3COC(C4CCC(OC5CCCCO5)CC4)C3)CC2)OC1 c1cc(OC2CCCCO2)ccc1CC1COC(c2ccc(OC3CCCCO3)cc2)C1 CO;cO[C@@H](C)OC;cOC;COC IMPPAT3_PHYID015246 CID_23664985 Salvadoside salvadoside CID_23664985 OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)[O-])OS(=O)(=O)O.[Na+] OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))[O-]))OS=O)=O)O.[Na+] InChI=1S/C13H17O9S.Na/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8;/h1-5,9-15H,6-7H2,(H,17,18,19);/q-1;+1/t9-,10-,11+,12-,13-;/m1./s1 NLHCCEVWKYJSIX-ADMBVFOFSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;C[O-];COS(=O)(=O)O;[Na+] IMPPAT3_PHYID015247 CID_14526586 [(1R,9S,11S,12Z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraen-18-yl]methanol minfiensine CID_14526586 C/C=C/1\CN2CC[C@@]34[C@@]2(C[C@@H]1C(=C3)CO)Nc1c4cccc1 C/C=C\CNCC[C@@][C@@]5C[C@@H]\9C=C6)CO)))))Ncc5cccc6 InChI=1S/C19H22N2O/c1-2-13-11-21-8-7-18-9-14(12-22)15(13)10-19(18,21)20-17-6-4-3-5-16(17)18/h2-6,9,15,20,22H,7-8,10-12H2,1H3/b13-2+/t15-,18+,19-/m0/s1 HICMXDKNSCMBDU-YLTHFTGLSA-N CC1CC2CCC34CCC1CC23CC1CCCCC14 CC1CN2CCC34CCC1CC23NC1CCCCC14 C=C1CN2CCC34C=CC1CC23Nc1ccccc14 C/C=C(\C)C;cN[C@](C)(C)N(C)C;CC(=CC)C;CO IMPPAT3_PHYID015248 CID_11969908 Normavacurine normavacurine CID_11969908 OC[C@H]1C2CC3c4n1c1ccccc1c4CCN3C/C/2=C/C OC[C@H]CCCcn6cccccc6c9CCN%13C/C/%17=C/C InChI=1S/C19H22N2O/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-18(11-22)15(12)9-17(20)19(14)21/h2-6,15,17-18,22H,7-11H2,1H3/b12-2-/t15?,17?,18-/m0/s1 AVWSKQPXKPSIFK-QOTPCBIGSA-N CC1CC2CCC3C4CCCCC4C4CC1CC2C34 CC1CN2CCC3C4CCCCC4N4CC1CC2C34 C=C1CN2CCc3c4n(c5ccccc35)CC1CC42 CO;cn(c)C;CN(C)C;C/C=C(\C)C IMPPAT3_PHYID015249 CID_114917 Tanshinone I tanshinone i|Tanshinone I CID_114917 CHEMBL363535 CHEBI:149906 ZINC000002558154 03UUH3J385 SCHEMBL244391 MolPort-002-507-609 Cc1coc2-c3c(C(=O)C(=O)c12)c1cccc(c1cc3)C Cccoc-ccC=O)C=O)c96)))cccccc6cc%10)))C InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 AIGAZQPHXLWMOJ-UHFFFAOYSA-N CC1C(C)C2C3CCCCC3CCC2C2CCCC12 OC1C(O)C2C3CCCCC3CCC2C2OCCC12 O=C1C(=O)c2c(ccc3ccccc23)-c2occc21 coc;cC(=O)C(=O)c IMPPAT3_PHYID015250 CID_164676 Tanshinone IIA tanshinone ii a|tanshinone ii CID_164676 CHEMBL187266 CHEBI:108595 ZINC000001650576 4GPC9FQG6L SCHEMBL2026738 MolPort-002-507-310 O=C1c2c3CCCC(c3ccc2-c2c(C1=O)c(C)co2)(C)C O=CccCCCCc6ccc%10-ccC%14=O))cC)co5)))))))))C)C InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 HYXITZLLTYIPOF-UHFFFAOYSA-N CC1C(C)C2C3CCCCC3CCC2C2CCCC12 OC1C(O)C2C3CCCCC3CCC2C2OCCC12 O=C1C(=O)c2c(ccc3c2CCCC3)-c2occc21 cC(=O)C(=O)c;coc IMPPAT3_PHYID015251 CHEMSPIDER_10205557 Salviacoccin Salviacoccin O=C1OC[C@@]23[C@H]1C=CC[C@]3(O)[C@@]1(C(=CC2)C(=O)O[C@H](C1)c1cocc1)C O=COC[C@][C@H]5C=CC[C@]6O)[C@@]C=CC%10))C=O)O[C@H]C6)ccocc5)))))))))C InChI=1S/C20H20O6/c1-18-9-15(12-5-8-24-10-12)26-17(22)13(18)4-7-19-11-25-16(21)14(19)3-2-6-20(18,19)23/h2-5,8,10,14-15,23H,6-7,9,11H2,1H3/t14-,15+,18-,19+,20-/m0/s1 GIJQQHRWYJFIMX-DJLVLGKWSA-N CC1CC(C2CCCC2)CC2C1CCC13CCC(C)C1CCCC23 OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 O=C1OC(c2ccoc2)CC2C1=CCC13COC(=O)C1C=CCC23 COC(=O)C;CC=CC;CO;CC=C(C)C(=O)OC;coc IMPPAT3_PHYID015252 CID_13652 2-Ethylnaphthalene 2-ethylnaphthalene CID_13652 CHEMBL370944 ZINC000001689599 SCHEMBL73386 MolPort-003-925-101 CCc1ccc2c(c1)cccc2 CCcccccc6)cccc6 InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3 RJTJVVYSTUQWNI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID015253 CID_592822 6-Methyl-6-phenylfulvene 6-methyl-6-phenylfulveneb CID_592822 ZINC000136764005 SCHEMBL6890595 C/C(=C\1/C=CC=C1)/c1ccccc1 C/C=C/C=CC=C/5)))))/cccccc6 InChI=1S/C13H12/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12/h2-10H,1H3 MBNCGVQBXYMZSC-UHFFFAOYSA-N C1CCC(CC2CCCC2)CC1 C1CCC(CC2CCCC2)CC1 C1=CC(=Cc2ccccc2)C=C1 cC(C)=C1C=CC=C1 IMPPAT3_PHYID015254 CID_25195385 Salvianin salvianin|Salvianin CID_25195385 CHEBI:32115 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)O)O)O OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6OC=O)CC=O)O))))))O))O InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 PJBHNEIXNNZROX-QBMVVDGVSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c;CC(=O)OC IMPPAT3_PHYID015255 CID_568 Dibenzofuran dibenzofuran|dibenzofuran CID_568 CHEMBL277497 CHEBI:28145 ZINC000003861058 8U54U639VI SCHEMBL8207 MolPort-001-768-876 c1ccc2c(c1)oc1c2cccc1 cccccc6)occ5cccc6 InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H TXCDCPKCNAJMEE-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)OC1CCCCC12 c1ccc2c(c1)oc1ccccc12 coc IMPPAT3_PHYID015256 CID_6853 Fluorene fluorene|diphenylenemethane CID_6853 CHEMBL16236 CHEBI:28266 ZINC000000968333 3Q2UY0968A SCHEMBL8180 MolPort-000-872-083 c1ccc2-c3c(Cc2c1)cccc3 cccc-ccCc5c9)))cccc6 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 NIHNNTQXNPWCJQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)CC1CCCCC12 c1ccc2c(c1)Cc1ccccc1-2 IMPPAT3_PHYID015257 CID_90473619 Caryophyllene acetate caryophyllene acetate|Caryophyllene acetate CID_90473619 07YBE5FZ9M CC(=O)O[C@]12CCC[C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C CC=O)O[C@]CCC[C@@]C6)C)CC[C@@H][C@@H]9CC4C)C InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1 SJDDHMSVZMBJPH-YQFWSFKMSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CC(=O)OC IMPPAT3_PHYID015258 CID_102251628 Salvileucantholide salvileucantholide|Salvileucantholide CID_102251628 ZINC000238748281 O=C1OC[C@H]2C1=C[C@@H]1O[C@@H]1c1c2cc2C(=O)O[C@H](c2c1C)c1cocc1 O=COC[C@H]C5=C[C@@H]O[C@@H]3cc8ccC=O)O[C@H]c5c9C)))ccocc5 InChI=1S/C20H14O6/c1-8-15-10(13-7-24-19(21)11(13)5-14-18(15)25-14)4-12-16(8)17(26-20(12)22)9-2-3-23-6-9/h2-6,13-14,17-18H,7H2,1H3/t13-,14+,17+,18+/m1/s1 ZTYBQWLDCYNQKE-BODMPHMZSA-N CC1CC(C2CCCC2)C2CC3C4CC4CC4C(C)CCC4C3CC12 OC1OCC2C1CC1OC1C1CC3C(CC21)C(O)OC3C1CCOC1 O=C1OCC2C1=CC1OC1c1cc3c(cc12)C(=O)OC3c1ccoc1 c[C@H]1O[C@H]1C=C1CCOC1=O;cC(=O)OC;coc IMPPAT3_PHYID015259 CID_102251629 Salviandulin E salviandulin e|Salviandulin E CID_102251629 O[C@H]1CC2=C(C)C3=C(C=C[C@]42C(=C1)C(=O)OC4)C(=O)O[C@H]3c1cocc1 O[C@H]CC=CC)C=CC=C[C@@]7C=C%11)C=O)OC5)))))))C=O)O[C@H]5ccocc5 InChI=1S/C20H16O6/c1-10-14-6-12(21)7-15-19(23)25-9-20(14,15)4-2-13-16(10)17(26-18(13)22)11-3-5-24-8-11/h2-5,7-8,12,17,21H,6,9H2,1H3/t12-,17-,20-/m0/s1 OHRYPZSDRFBQMN-JTBRQZTESA-N CC1CC(C2CCCC2)C2CC3CCCC4C(C)CCC34CCC12 OC1OC(C2CCOC2)C2CC3CCCC4C(O)OCC34CCC12 O=C1OCC23C=CC4=C(C=C2CCC=C13)C(c1ccoc1)OC4=O CO;CC1=C(C)C2=C(C=CC1)C(=O)OC2;CC=C1CCOC1=O;coc IMPPAT3_PHYID015260 CID_12004584 Salvifaricin salvifaricin|Salvifaricin CID_12004584 CHEMBL1489381 O=C1OC[C@@]23C1=CC=C[C@H]3[C@]13[C@@H](C(C2)O[C@H]3O[C@H](C1)c1cocc1)C O=COC[C@]C5=CC=C[C@H]6[C@@][C@@H]CC%10)O[C@H]5O[C@H]C8)ccocc5))))))))))C InChI=1S/C20H20O5/c1-11-14-7-19-10-23-17(21)13(19)3-2-4-16(19)20(11)8-15(25-18(20)24-14)12-5-6-22-9-12/h2-6,9,11,14-16,18H,7-8,10H2,1H3/t11-,14?,15-,16-,18+,19-,20-/m1/s1 HIKUAKUTPBLJKQ-LPZNWVGASA-N CC1CCC23CC4CC5CC(C6CCCC6)CC5(C4)C2CCCC13 OC1OCC23CC4CC5(CC(C6CCOC6)OC5O4)C2CCCC13 O=C1OCC23CC4CC5(CC(c6ccoc6)OC5O4)C2C=CC=C13 O=C1OCC2CC=CC=C12;CO[C@H](C)OC;coc IMPPAT3_PHYID015261 CID_12558032 Isothujanol isothujanol CID_12558032 OC[C@H]1CC[C@]2([C@@H]1C2)C(C)C OC[C@H]CC[C@][C@@H]5C3))CC)C InChI=1S/C10H18O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h7-9,11H,3-6H2,1-2H3/t8-,9-,10-/m1/s1 CUEPRUIGEZADHM-OPRDCNLKSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID015262 CID_14104679 15-Deoxyfuerstione 15-deoxyfuerstione CID_14104679 ZINC000085873846 OC1=C2C(=CC=C3[C@]2(C)CCCC3(C)C)C=C(C1=O)C(C)C OC=CC=CC=C[C@]6C)CCCC6C)C)))))))))C=CC6=O))CC)C InChI=1S/C20H26O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h7-8,11-12,22H,6,9-10H2,1-5H3/t20-/m0/s1 RRCPSCYNWVOUBD-FQEVSTJZSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3CCCCC3C2C1 O=C1C=CC2=CC=C3CCCCC3C2=C1 CC1=CC=C2C=C(C)C(=O)C(O)=C2C1 IMPPAT3_PHYID015263 CID_2751800 7-Ketoroyleanone 7-oxoroyleanone CID_2751800 O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C O=CC[C@H]CC)C)CCC[C@@]6C=C%10C=CCC)C))C=O)C6=O))))O))))C InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22H,6-9H2,1-5H3/t12-,20-/m0/s1 OBRCAYZWOHZGIC-YUNKPMOVSA-N CC1CCC2C(C)CC3CCCCC3C2C1C OC1CCC2C(O)CC3CCCCC3C2C1O O=C1C=CC2=C(C1=O)C1CCCCC1CC2=O CC(=O)C1=C(C)C(=O)C(=O)C(C)=C1O IMPPAT3_PHYID015264 CID_11723789 6beta-Hydroxysclareol 6β-hydroxysclareol CID_11723789 C=C[C@@](CC[C@H]1[C@](C)(O)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O)(O)C C=C[C@@]CC[C@H][C@]C)O)C[C@H][C@@H][C@]6C)CCCC6C)C)))))))O)))))))O)C InChI=1S/C20H36O3/c1-7-18(4,22)12-9-15-19(5)11-8-10-17(2,3)16(19)14(21)13-20(15,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16+,18+,19-,20-/m1/s1 AEXNNCDBIIWLDH-CCEQCLNRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=CC;CO IMPPAT3_PHYID015265 CID_131752355 12-Methoxy-8,11,13-abietatrien-20,11-olide 12-methoxy- 8,11,13-abietatrien-20,11 olide CID_131752355 CHEBI:174435 COc1c2OC(=O)C3C4c2c(cc1C(C)C)CCC4C(CC3)(C)C COccOC=O)CCc6ccc%10CC)C))))CCC6CCC%10))C)C InChI=1S/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3 NRKDGGOZWKDHMW-UHFFFAOYSA-N CC1CC2CCCC3CCC4CCCC1C4C32 OC1OC2CCCC3CCC4CCCC1C4C32 O=C1Oc2cccc3c2C2C(CCCC12)CC3 cOC;cOC(=O)C IMPPAT3_PHYID015266 CID_11336941 Methyl Carnosate methyl carnosate|Methyl carnosate CID_11336941 CHEMBL2333537 ZINC000038822820 COC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C COC=O)[C@]CCCC[C@@H]6CCcc%10cO)ccc6)CC)C)))O))))))))C)C InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15-,21+/m0/s1 IIJLVJMZYPZQLW-YCRPNKLZSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 COC(C)=O;cO IMPPAT3_PHYID015267 CID_85152699 Safficinolide safficinolide|Safficinolide CID_85152699 CHEBI:174648 O=CC12CCCC(C2C(=O)Oc2c1c(C=O)cc(c2O)C(C)C)(C)C O=CCCCCCC6C=O)Occ%10cC=O))ccc6O))CC)C))))))))))C)C InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3 VBEKTSBYXBBXEO-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1OC2CCCCC2C2CCCCC12 O=C1Oc2ccccc2C2CCCCC12 CC=O;cOC(=O)C;cC=O;cO IMPPAT3_PHYID015268 CID_6481824 Sageone sageone|Sageone CID_6481824 CHEMBL2376098 CHEBI:174876 ZINC000013335591 SCHEMBL13423513 O=C1CCC(C2=C1c1c(CC2)cc(c(c1O)O)C(C)C)(C)C O=CCCCC=C6ccCC6))cccc6O))O))CC)C))))))))C)C InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 NPQAMUFQEFLLCY-UHFFFAOYSA-N CC1CCCC2CCC3CCCCC3C12 OC1CCCC2CCC3CCCCC3C12 O=C1CCCC2=C1c1ccccc1CC2 cC(=C(C)C)C(=O)C;cO IMPPAT3_PHYID015269 CID_569164 1-Hepten-5-yne, 2-methyl-3-methylene- 2-methyl-3-methylene-5-heptane CID_569164 CC#CCC(=C)C(=C)C CC#CCC=C)C=C)C InChI=1S/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3 MYTVFGSTXPHJTF-UHFFFAOYSA-N CC#CC;C=C(C)C(=C)C IMPPAT3_PHYID015270 CID_70627 5-Hydroxymaltol 2-methyl-3-methylene-hept-trans-5-ene CID_70627 ZINC000002004458 DBQ2Q3Z4FR SCHEMBL3130251 MolPort-046-201-776 Cc1occ(c(=O)c1O)O Ccoccc=O)c6O)))O InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3 SSSNQLHKSUJJTE-UHFFFAOYSA-N CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 cO;coc;c=O IMPPAT3_PHYID015271 CID_78962 Nortricyclene tricyclo [2.2.1.0 (2,6)] heptane CID_78962 ZINC000001718960 ME44RD0BVI SCHEMBL1154841 C1C2CC3C1C3C2 CCCCC5C3C6 InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2 BYBGSCXPMGPLFP-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 IMPPAT3_PHYID015272 CID_140765 2(3H)-Furanone 2 (3h)-furanone|furanone CID_140765 CHEBI:38120 F666POB3G4 SCHEMBL19873 O=C1CC=CO1 O=CCC=CO5 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 RHDGNLCLDBVESU-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CC=CO1 O=C1CC=CO1 IMPPAT3_PHYID015273 CID_15549266 1H-Cycloprop[e]azulene 1h-cycloprop[e] azulene CID_15549266 SCHEMBL1685149 c1cc2-c(c3c(c1)C3)ccc2 ccc-cccc7)C3)))ccc5 InChI=1S/C11H8/c1-3-8-4-2-6-10(8)11-7-9(11)5-1/h1-6H,7H2 KITKOMRVEUKLLD-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 c1cc2cccc-2c2c(c1)C2 IMPPAT3_PHYID015274 CID_407038 Dihydropyridine 1, 2-dihydropyridine CID_407038 YA306KG67U SCHEMBL29969 N1CC=CC=C1 NCC=CC=C6 InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2 MMWRGWQTAMNAFC-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CCNC=C1 C1=CCNC=C1 IMPPAT3_PHYID015275 CID_136124 Bicyclo[6.1.0]nonane bicyclo [6.1.0] nonane CID_136124 SCHEMBL475136 C1CCCC2C(CC1)C2 CCCCCCCC8))C3 InChI=1S/C9H16/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,1-7H2 FYECUAIUGWFPJF-UHFFFAOYSA-N C1CCCC2CC2CC1 C1CCCC2CC2CC1 C1CCCC2CC2CC1 IMPPAT3_PHYID015276 CID_14711518 3-(Naphthalen-1-yl)propan-1-ol 1-naphthalene propanol CID_14711518 ZINC000034349386 SCHEMBL80656 MolPort-013-897-768 OCCCc1cccc2c1cccc2 OCCCcccccc6cccc6 InChI=1S/C13H14O/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9,14H,4,8,10H2 LSYAESHKCVOHFC-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 CO IMPPAT3_PHYID015277 CHEMSPIDER_60829326 5, 7-Dimethoxy-1-naphthol 5, 7-dimethoxy-1-naphthol COc1cc(OC)cc2c1cccc2O COcccOC))ccc6cccc6O InChI=1S/C12H12O3/c1-14-8-6-10-9(12(7-8)15-2)4-3-5-11(10)13/h3-7,13H,1-2H3 IBUVQIDQHISWIU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC;cO IMPPAT3_PHYID015278 CID_167767 Tetracosamethyl-cyclododecasiloxane etracosamethyl cyclododeca siloxan CID_167767 SCHEMBL6832751 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C C[Si]C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]C)C)O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O%24)C)C)))C)C)))C)C)))C)C)))C)C)))C)C InChI=1S/C24H72O12Si12/c1-37(2)25-38(3,4)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(5,6)26-37/h1-24H3 SOGKSNZFDBFKCV-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCCCCCC1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 IMPPAT3_PHYID015279 CID_7875 Tetradecamethylhexasiloxane hexasiloxane, tetradecamethyl CID_7875 ZINC000195751265 2Z34S42KA0 SCHEMBL248185 MolPort-006-110-622 C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C C[Si]O[Si]O[Si]C)C)C)))C)C)))O[Si]O[Si]O[Si]C)C)C)))C)C)))C)C)))C InChI=1S/C14H42O5Si6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h1-14H3 ADANNTOYRVPQLJ-UHFFFAOYSA-N C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C IMPPAT3_PHYID015280 CID_13047 1-Naphthaleneethanol 1-naphthalene ethanol CID_13047 ZINC000000967226 SCHEMBL27550 MolPort-001-791-420 OCCc1cccc2c1cccc2 OCCcccccc6cccc6 InChI=1S/C12H12O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2 RXWNCMHRJCOWDK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 CO IMPPAT3_PHYID015281 CID_91747910 Labd-7,13-dien-15-ol labd-7,13-dien-15-ol CID_91747910 OC/C=C(/CCC1C(=CCC2[C@]1(C)CCCC2(C)C)C)\C OC/C=C/CCCC=CCC[C@]6C)CCCC6C)C)))))))))C)))))\C InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17?,18?,20-/m1/s1 KPOGKOXAZMFZNM-WVBODJPCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CO;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID015282 CID_123409 2-Palmitoylglycerol glycerol-2-palmitate|glycerol 2-palmitate CID_123409 CHEMBL1317070 CHEBI:75455 ZINC000008022579 21I29V2935 SCHEMBL133614 MolPort-003-983-485 CCCCCCCCCCCCCCCC(=O)OC(CO)CO CCCCCCCCCCCCCCCC=O)OCCO))CO InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3 BBNYCLAREVXOSG-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID015283 CID_99038 2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol isopinocampheol CID_99038 SCHEMBL220765 OC1CC2CC(C1C)C2(C)C OCCCCCC6C))C4C)C InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3 REPVLJRCJUVQFA-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID015284 CID_16694 2,4-Dimethylstyrene 2,4-dimethylstyrene CID_16694 ZINC000001690997 543ES1O25E SCHEMBL14926 MolPort-001-792-214 C=Cc1ccc(cc1C)C C=Ccccccc6C)))C InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3 OEVVKKAVYQFQNV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID015285 CID_6857485 Abietane abietane CID_6857485 CHEBI:35673 ZINC000064624093 CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C CC[C@H]CC[C@H][C@H]C6)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1 STIVVCHBLMGYSL-ZYNAIFEFSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 IMPPAT3_PHYID015286 CID_13966127 Galdosol galdosol CID_13966127 CHEMBL4098794 ZINC000034199333 SCHEMBL4194868 MolPort-019-936-853 O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c(C2=O)cc(c(c1O)O)C(C)C O=CO[C@H][C@@H][C@]5CCCC6C)C)))))ccC6=O))cccc6O))O))CC)C InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1 SWVDNEGGBBYXGS-UWVAXJGDSA-N CC1C2CCCCC2C23CCCCC2C1CC3C OC1C2CCCCC2C23CCCCC2C1OC3O O=C1c2ccccc2C23CCCCC2C1OC3=O COC(=O)C;cC(=O)C;cO IMPPAT3_PHYID015287 CID_13889700 Z-harpagoside harpagoside CID_13889700 CHEMBL464888 ZINC000044388285 MolPort-001-742-813 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C\c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)OC=O)/C=C\cccccc6))))))))))C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 KVRQGMOSZKPBNS-BCIAEHMOSA-N CC(CCC1CCCCC1)CC1CCC2CCCC(CC3CCCCC3)C21 OC(CCC1CCCCC1)OC1CCC2CCOC(OC3CCCCO3)C21 O=C(C=Cc1ccccc1)OC1CCC2C=COC(OC3CCCCO3)C21 CO;CO[C@@H](O[C@H]1CCC=CO1)C;c/C=C\C(=O)OC IMPPAT3_PHYID015288 CID_21672 12-Methyltetradecanoic acid 12-methyl-tetradecanoic acid CID_21672 CHEMBL495852 CHEBI:39251 TP0OL0Z8US SCHEMBL397325 MolPort-003-958-718 CCC(CCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCC=O)O))))))))))))C InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) XKLJLHAPJBUBNL-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID015289 CID_13966146 Salviol salviol CID_13966146 CHEBI:138944 ZINC000013302087 O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)c1cc(O)c(cc1CC2)C(C)C O[C@H]CCC)C)[C@H][C@@]C6)C)cccO)ccc6CC%10))))CC)C InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1 PRYXPGFZVGZNBL-ADLFWFRXSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 CO;cO IMPPAT3_PHYID015290 CID_22212606 8S,13-Cedranediol 8s,13-cedrane diol CID_22212606 OC[C@@]1(C)[C@H]2C[C@@]3([C@H]1CC[C@H]3C)CC[C@]2(C)O OC[C@@]C)[C@H]C[C@@][C@H]5CC[C@H]5C)))))CC[C@]6C)O InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15+/m1/s1 YULHLOUAHSEHLD-QLKXBERHSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID015291 CID_7057250 Sclareol oxide sclareol oxide CID_7057250 ZINC000003851394 SCHEMBL17627625 CC1=CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C CC=CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C InChI=1S/C18H30O/c1-13-7-8-15-17(4)11-6-10-16(2,3)14(17)9-12-18(15,5)19-13/h7,14-15H,6,8-12H2,1-5H3/t14-,15+,17-,18+/m0/s1 LAEIZWJAQRGPDA-CIRFHOKZSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1=COC2CCC3CCCCC3C2C1 CC=C(C)OC IMPPAT3_PHYID015292 CID_157301 Aethiopinone aethiopinone CID_157301 CC(=C)CCCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C CC=C)CCCccC)cccc6C=O)C=O)C=C6)CC)C InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h9-11,13H,1,6-8H2,2-5H3 CAAYVGWMDZSZAD-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O C=C(C)C;CC1=CccC(=O)C1=O IMPPAT3_PHYID015293 CID_403772 Microstegiol microstegiol CID_403772 CHEMBL3814422 ZINC000006041528 MolPort-039-338-877 CC(C1=Cc2ccc(c3c2[C@@](C1=O)(O)C(C)(C)CCC3)C)C CCC=Ccccccc6[C@@]C%10=O))O)CC)C)CCC7)))))))C)))))))C InChI=1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1 KIXMQGXACFNMEM-FQEVSTJZSA-N CC1CCC2CCCC3CCCCC1C32 OC1CCC2CCCC3CCCCC1C32 O=C1C=Cc2cccc3c2C1CCCC3 cC=C(C)C(=O)C;CO IMPPAT3_PHYID015294 CID_821448 Salvipisone salvipisone CID_821448 CC(=C)CCCc1c(C)ccc2c1C(=O)C(=O)C(=C2O)C(C)C CC=C)CCCccC)cccc6C=O)C=O)C=C6O))CC)C InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h9-10,12,21H,1,6-8H2,2-5H3 VOKIUOOBDLVZMI-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O C=C(C)C;CC1=C(O)ccC(=O)C1=O IMPPAT3_PHYID015295 CID_329251 7-(Furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione salviarin|Salviarin CID_329251 O=C1OC(CC2(C1CCC13C2CC=CC3C(=O)OC1)C)c1cocc1 O=COCCCC6CCCC6CC=CC6C=O)OC9))))))))))))C)))ccocc5 InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3 OVZMEMYVSDTLOA-UHFFFAOYSA-N CC1CC(C2CCCC2)CC2C1CCC13CCC(C)C1CCCC23 OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 O=C1OC(c2ccoc2)CC2C1CCC13COC(=O)C1C=CCC23 COC(=O)C;CC=CC;coc IMPPAT3_PHYID015296 CID_433422 Splendidin splendidin|Splendidin CID_433422 CC(=O)OC1C(OC(=O)C2C1(C)C1C(C=CC3C1(CC2)COC3=O)OC(=O)C)c1cocc1 CC=O)OCCOC=O)CC6C)CCC=CCC6CC%10))COC5=O))))))))OC=O)C)))))))))ccocc5 InChI=1S/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3 ODSSLHDHIUPAGJ-UHFFFAOYSA-N CC1CC(C2CCCC2)CC2C1CCC13CCC(C)C1CCCC23 OC1OC(C2CCOC2)CC2C1CCC13COC(O)C1CCCC23 O=C1OC(c2ccoc2)CC2C1CCC13COC(=O)C1C=CCC23 COC(C)=O;COC(=O)C;CC=CC;coc IMPPAT3_PHYID015297 CID_11979367 Monardaein monardaein CID_11979367 CHEBI:6972 3987B1IE65 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)O)O)O OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6OC=O)CC=O)O))))))O))O InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 HOQNHEQPPFYHLF-QBMVVDGVSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c;CC(=O)OC IMPPAT3_PHYID015298 CID_44256907 Salviadelphin salviadelphin|Salviadelphin CID_44256907 OC(=O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1OC(=O)CC(=O)O)O)O OC=O)CC=O)OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6)O))O))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6OC=O)CC=O)O))))))O))O InChI=1S/C42H40O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,26-27,34-38,40-42,56-60H,11-14H2,(H7-,43,44,45,46,47,48,49,50,51,52,55)/p+1/t26?,27?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1 ISORUJJVGRWMCI-CMPHAYDESA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c;CC(=O)OC IMPPAT3_PHYID015299 CID_5282162 4'''-Demalonylsalvianin monodemalonylsalvianin CID_5282162 CHEBI:31121 SCHEMBL5072299 OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC=O)CC=O)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 HWGACSBPJIKSNP-KMKFZPLVSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c IMPPAT3_PHYID015300 CID_44256654 Monodemalonylmonardaein monodemalonylmonardaein CID_44256654 CHEBI:168735 OC(=O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(cc4)O)[C@@H](C(C2O)O)O)c([o+]3)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O OC=O)CC=O)OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1 SVWGZAOFZPHNJL-WGFRBSFMSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c IMPPAT3_PHYID015301 CID_44256905 Monodemalonylsalviadelphin monodemalonylsalviadelphin CID_44256905 O=C(/C=C/c1ccc(c(c1)O)O)OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2OC(COC(=O)CC(=O)O)[C@H]([C@@H](C2O)O)O)C(C([C@H]1O)O)O O=C/C=C/cccccc6)O))O)))))))OCCO[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]OCCOC=O)CC=O)O))))))[C@H][C@@H]C6O))O))O)))))))))))CC[C@H]6O))O))O InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25?,26?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1 BRCDVDQOVIAQRF-DCRFRZNTSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 c/C=C/C(=O)OC;cO;cO[C@@H](C)OC;c[o+]c;COC(C)=O;CC(=O)O;CO IMPPAT3_PHYID015302 CID_44256903 Bisdemalonylsalviadelphin bisdemalonylsalviadelphin CID_44256903 CHEBI:168434 SCHEMBL8819534 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(c(c4)O)O)[C@@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6)O))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24?,25?,28-,29+,30+,31?,32?,33?,35-,36-/m1/s1 ZTJRGVZWJAJAER-HETJYONBSA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CO;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;c[o+]c IMPPAT3_PHYID015303 CID_44256906 Dimalonylawobanin dimalonylawobanin CID_44256906 OC(=O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(cc4)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1OC(=O)CC(=O)O)O)O OC=O)CC=O)OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6OC=O)CC=O)O))))))O))O InChI=1S/C42H40O25/c43-18-4-1-16(2-5-18)3-6-30(51)60-14-26-34(55)35(56)37(58)41(65-26)64-25-11-20-23(62-39(25)17-7-21(45)33(54)22(46)8-17)9-19(44)10-24(20)63-42-38(59)36(57)40(67-32(53)13-29(49)50)27(66-42)15-61-31(52)12-28(47)48/h1-11,26-27,34-38,40-42,55-59H,12-15H2,(H6-,43,44,45,46,47,48,49,50,51,54)/p+1/t26?,27?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1 LVWQQRKFDAHVIR-CMPHAYDESA-O CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 CC(=O)O;COC(C)=O;cO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO;c[o+]c;CC(=O)OC IMPPAT3_PHYID015304 CID_74976933 Cyanidin 5-glucoside 3-sambubioside Cyanidin-3-sambubioside-5-glucoside CID_74976933 OCC1OC(Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOcccccccc6[o+]c%10cccccc6)O))O)))))))))O)))OCOCCO))CCC6O))O))O)))))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1 OLBLWNPOURNBCY-UHFFFAOYSA-O C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1 CO;cOC(C)OC;c[o+]c;cO;COC(C)OC IMPPAT3_PHYID015305 CID_21587051 Ebuloside ebuloside CID_21587051 ZINC000113792750 SCHEMBL419362 OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC(=O)[C@@H]3C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6CC=O)[C@@H]5C))))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12+,14+,16+,17+,18-,19+,20-,21+/m0/s1 XKQWFBQKSSYGBS-WPHWWJDCSA-N CC1CC2CCCC(CCC3CCCCC3)C2C1 OC1CC2COCC(COC3CCCCO3)C2C1 O=C1CC2COC=C(COC3CCCCO3)C2C1 CO;CO[C@@H](C)OC;CC(=O)O[C@H]1CCC(C)=CO1;CC(=O)C IMPPAT3_PHYID015306 CID_92323 (R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile holocalin CID_92323 OC[C@H]1O[C@@H](O[C@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]cccccc6)O))))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 KCVXNPDAHDGXFD-GMDXDWKASA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO;CC#N IMPPAT3_PHYID015307 CID_441473 Zierin zierin|Zierin CID_441473 CHEBI:10111 9AS77VIF6N OC[C@H]1O[C@@H](O[C@@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]cccccc6)O))))))C#N))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 KCVXNPDAHDGXFD-YOVYLDAJSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)CC1 c1ccc(COC2CCCCO2)cc1 CO;CO[C@@H](C)OC;cO;CC#N IMPPAT3_PHYID015308 CID_5282747 Heptadecenoic acid heptadecenoic acid CID_5282747 CHEBI:79000 SCHEMBL258102 CCCCCCCCCCCCCC/C=C/C(=O)O CCCCCCCCCCCCCC/C=C/C=O)O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+ GEHPRJRWZDWFBJ-FOCLMDBBSA-N C/C=C/C(=O)O IMPPAT3_PHYID015309 CID_193484 2-Hydroxydocosanoic acid 2-hydroxydocosanoic acid|alpha-hydroxybehenic-acid CID_193484 CHEBI:76980 18KZ2SK78L SCHEMBL150881 MolPort-003-941-688 CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCCCCCCCCC=O)O))O InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25) RPGJJWLCCOPDAZ-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015310 CID_9804114 Katonic acid katonic acid|Katonic acid CID_9804114 CHEMBL490528 ZINC000040950680 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-MCLQAGPZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID015311 CID_196858 6-Hydroxysandoricin 6-hydroxysandoricin CID_196858 COC(=O)C(C1C2(C)C(CC(C1(C)C)OC(=O)C)OC13C(=C)C2CC(C3(C)C(OC(=O)C1O)c1ccoc1)OC(=O)C)O COC=O)CCCC)CCCC6C)C))OC=O)C)))))OCC=C)C6CCC6C)COC=O)C%10O))))cccoc5)))))))OC=O)C))))))))))))O InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3 NKHYHRMLCJNKHW-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12 C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12 CO;COC(C)=O;coc;COC;C=C(C)C;COC(=O)C IMPPAT3_PHYID015312 CID_164344 Methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate sandoricin CID_164344 CHEBI:169093 COC(=O)C[C@@H]1[C@]2(C)[C@H](C[C@@H](C1(C)C)OC(=O)C)O[C@]13C(=C)[C@@H]2C[C@@H]([C@@]3(C)[C@H](OC(=O)[C@H]1O)c1ccoc1)OC(=O)C COC=O)C[C@@H][C@]C)[C@H]C[C@@H]C6C)C))OC=O)C)))))O[C@@]C=C)[C@@H]6C[C@@H][C@@]6C)[C@H]OC=O)[C@H]%10O))))cccoc5)))))))OC=O)C InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3/t19-,20-,21-,22-,23-,25+,26+,29+,30-,31+/m0/s1 FPZCLGWPFTXULY-IXRXKZEESA-N CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12 C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12 CO;COC(C)=O;coc;CC(=O)OC;COC;C=C(C)C;COC(=O)C IMPPAT3_PHYID015313 CID_15513441 Koetjapic acid koetjapic acid CID_15513441 CHEMBL495066 ZINC000038910872 OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C))))C=C)C InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1 ASOUKQDZWGOCBR-ICSARBIRSA-N C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1CCC2C(C1)CCC1C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCCC2C1 CC(=O)O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID015314 CID_10899740 (-)-Alloaromadendrene (-)-allo-aromadendrene|(-)-Alloaromadendrene CID_10899740 CHEMBL3120657 ZINC000049757402 SCHEMBL17627728 C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C C[C@@H]CC[C@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m1/s1 ITYNGVSTWVVPIC-DHGKCCLASA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C IMPPAT3_PHYID015315 CID_101316850 Sansevierigenin sansevierigenin CID_101316850 C=C1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C C=CCO[C@][C@H]C6)O))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O)C[C@@H]C6)O))))))))))C InChI=1S/C27H40O5/c1-14-9-23(30)27(31-13-14)15(2)24-21(32-27)12-20-18-6-5-16-10-17(28)11-22(29)26(16,4)19(18)7-8-25(20,24)3/h5,15,17-24,28-30H,1,6-13H2,2-4H3/t15-,17+,18+,19-,20-,21-,22+,23-,24-,25-,26-,27-/m0/s1 FHPONZLVKCONKB-ISSNTNPJSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5=CCC34)O2)OC1 C=C(C)C;CO[C@@](C)(C)OC;CO;CC=C(C)C IMPPAT3_PHYID015316 CID_5315111 (14R,16R)-4'-(dichloromethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol abamagenin CID_5315111 O[C@H]1C[C@@H](O)C2(C(=CCC3C2CCC2(C3CC3C2C(C)C2(O3)OCC(C(C2)C(Cl)Cl)C)C)C1)C O[C@H]C[C@@H]O)CC=CCCC6CCCC6CCC5CC)CO5)OCCCC6)CCl)Cl)))C))))))))))C))))))))C6))C InChI=1S/C28H42Cl2O4/c1-14-13-33-28(12-19(14)25(29)30)15(2)24-22(34-28)11-21-18-6-5-16-9-17(31)10-23(32)27(16,4)20(18)7-8-26(21,24)3/h5,14-15,17-25,31-32H,6-13H2,1-4H3/t14?,15?,17-,18?,19?,20?,21?,22?,23-,24?,26?,27?,28?/m1/s1 CHKSBIWGMUSRLX-FKZRLAFPSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CC=C(C)C;COC(C)(C)OC;CCl IMPPAT3_PHYID015317 CID_9910474 Neoruscogenin neoruscogenin CID_9910474 ZINC000118912474 D4E4KC2TUK MolPort-006-122-323 O[C@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C O[C@H]C[C@@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C))))))))C6))C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 ALTRINCJVPIQNK-NHIXJPGBSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5=CCC34)O2)OC1 CO;CC=C(C)C;CO[C@@](C)(C)OC;C=C(C)C IMPPAT3_PHYID015318 CID_11106484 Epi-beta-Santalene epi beta santalene|epi-beta-santalene|epi-beta-santalene CID_11106484 ZINC000000967550 SCHEMBL19327392 CC(=CCC[C@@]1(C)[C@H]2CC[C@@H](C1=C)C2)C CC=CCC[C@@]C)[C@H]CC[C@@H]C6=C))C5)))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15-/m1/s1 PGBNIHXXFQBCPU-QLFBSQMISA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID015319 CID_131752692 beta-Santalic acid beta santalic acid|beta-santalic acid CID_131752692 OC(=O)/C(=C\CCC1(C)C2CCC(C1=C)C2)/C OC=O)/C=C\CCCC)CCCCC6=C))C5)))))))))/C InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5- PMCPDNGTLRPFQQ-YHYXMXQVSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C/C=C(/C)C(=O)O;C=C(C)C IMPPAT3_PHYID015320 CID_67178146 (S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol cis-nuciferol|(S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol CID_67178146 SCHEMBL1834290 OC/C(=C\CC[C@@H](c1ccc(cc1)C)C)/C OC/C=C\CC[C@@H]cccccc6))C)))))C)))))/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5-/t14-/m0/s1 FXCIQPDJVYFUQG-UUSOHVMFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C(\C)C IMPPAT3_PHYID015321 CID_100966488 Norecasantalic acid nortricycloekasantalic acid CID_100966488 OC(=O)CC1(C)C2CC3C1(C)C3C2 OC=O)CCC)CCCC5C)C3C6 InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13) LDSSHHGVKDZTIX-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CC(=O)O IMPPAT3_PHYID015322 CID_5321816 alpha-Teresantalic acid teresantalic acid|Teresantalic acid CID_5321816 OC(=O)C1(C)C2CC3C1(C)C3C2 OC=O)CC)CCCC5C)C3C6 InChI=1S/C10H14O2/c1-9(8(11)12)5-3-6-7(4-5)10(6,9)2/h5-7H,3-4H2,1-2H3,(H,11,12) QHDPITNBVDSMQH-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CC(=O)O IMPPAT3_PHYID015323 CAS_37720-84-6 Exo-norbicycloekasantalal exo-norbicycloekasantalal O=CC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2 O=CC[C@@]C)[C@@H]CC[C@H]C6=C))C5 InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3/t9-,10+,11+/m0/s1 DQFZAJLLIXCPGQ-HBNTYKKESA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CC=O;C=C(C)C IMPPAT3_PHYID015324 CID_101614240 Bisabolenol D bisabolenol d CID_101614240 CC(C(CCC(C1C=CC(C=C1)C)C)O)C CCCCCCCC=CCC=C6))C)))))C))))O))C InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11-16H,7,10H2,1-4H3 ANUDPTAIJBXSOG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=CC;CO IMPPAT3_PHYID015325 CID_101449606 beta-Santalal (e)-beta-santalal|beta-santalal CID_101449606 O=C/C(=C\CCC1(C)C2CCC(C1=C)C2)/C O=C/C=C\CCCC)CCCCC6=C))C5)))))))))/C InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5- YFOIGZMLDYUPOI-WZUFQYTHSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C/C=C(/C)C=O;C=C(C)C IMPPAT3_PHYID015326 CID_10932923 Nuciferol nuciferol|Nuciferol CID_10932923 OC/C(=C/CC[C@@H](c1ccc(cc1)C)C)/C OC/C=C/CC[C@@H]cccccc6))C)))))C)))))/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5+/t14-/m0/s1 FXCIQPDJVYFUQG-GUVYXZIWSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C(/C)C IMPPAT3_PHYID015327 CID_91753183 (Z)-Santalol (z)-santalol CID_91753183 OCCCCCC/C=C\C=C/C=C\C=C/C OCCCCCC/C=C\C=C/C=C\C=C/C InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-9,16H,10-15H2,1H3/b3-2-,5-4-,7-6-,9-8- RAPKQMZFSCMPDF-FUKINOADSA-N CO;C/C=C\C=C/C=C\C=C/C IMPPAT3_PHYID015328 CID_5312688 Ximenynic acid santalbic acid|ximenynic acid CID_5312688 CHEMBL1967321 CHEBI:165495 ZINC000001556943 IA0Z48P13W SCHEMBL40759 CCCCCC/C=C/C#CCCCCCCCC(=O)O CCCCCC/C=C/C#CCCCCCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+ VENIIVIRETXKSV-BQYQJAHWSA-N CC#C/C=C/C;CC(=O)O IMPPAT3_PHYID015329 CID_14059029 (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid alpha santalic acid|alpha-santalic-acid CID_14059029 CHEMBL1469634 SCHEMBL12387135 MolPort-001-741-437 OC(=O)/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C OC=O)/C=C/CCCC)CCCC5C)C3C6))))))))))/C InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+ NZSCHTYUGUVLHG-WEVVVXLNSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 C/C=C(\C)C(=O)O IMPPAT3_PHYID015330 CID_11816173 (S)-4-(p-Tolyl)valeraldehyde 4-(p-tolyl)-valeraldehyde CID_11816173 O=CCC[C@@H](c1ccc(cc1)C)C O=CCC[C@@H]cccccc6))C)))))C InChI=1S/C12H16O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5-9,11H,3-4H2,1-2H3/t11-/m0/s1 XPYKOJLMORBJQP-NSHDSACASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID015331 CID_14059042 (E)-5-((1R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enal (e)-alpha-santalal CID_14059042 O=C/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C O=C/C=C/CCCC)CCCC5C)C3C6))))))))))/C InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+ SHEUEEZGXLCROM-BJMVGYQFSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 C/C=C(\C)C=O IMPPAT3_PHYID015332 CID_21675862 Acetyldihydroalbene acetyldihydroalbene (15) CID_21675862 CC(=O)[C@H]1CC[C@]2([C@]1(C)[C@@H]1CC[C@H]2C1)C CC=O)[C@H]CC[C@][C@]5C)[C@@H]CC[C@H]6C5))))))C InChI=1S/C14H22O/c1-9(15)12-6-7-13(2)10-4-5-11(8-10)14(12,13)3/h10-12H,4-8H2,1-3H3/t10-,11+,12+,13+,14+/m0/s1 ZVJYJEILWCYOQE-RYMFRWLXSA-N C1CC2C3CCC(C3)C2C1 C1CC2C3CCC(C3)C2C1 C1CC2C3CCC(C3)C2C1 CC(C)=O IMPPAT3_PHYID015333 CID_101925674 Cyclosantalal cyclosantalal CID_101925674 O=CC([C@H]1CC[C@]2([C@]1(C)[C@@H]1CC[C@H]2C1)C)C O=CC[C@H]CC[C@][C@]5C)[C@@H]CC[C@H]6C5))))))C)))))C InChI=1S/C15H24O/c1-10(9-16)13-6-7-14(2)11-4-5-12(8-11)15(13,14)3/h9-13H,4-8H2,1-3H3/t10?,11-,12+,13+,14+,15+/m0/s1 NTBLMLGSBLTBPJ-OBYQMVEGSA-N C1CC2C3CCC(C3)C2C1 C1CC2C3CCC(C3)C2C1 C1CC2C3CCC(C3)C2C1 CC=O IMPPAT3_PHYID015334 CID_6430906 (2E)-2-Methyl-6-(4-methylphenyl)-2-hepten-1-ol trans-nuciferol CID_6430906 SCHEMBL12500490 OC/C(=C\CCC(c1ccc(cc1)C)C)/C OC/C=C\CCCcccccc6))C)))))C)))))/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5- FXCIQPDJVYFUQG-ACAGNQJTSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;C/C=C(\C)C IMPPAT3_PHYID015335 CID_91747530 Bisabolenol bisabolenol|β-bisabolenol+ CID_91747530 ZINC000013377609 OCC1=CC[C@H](CC1)C(=C)CCC=C(C)C OCC=CC[C@H]CC6))C=C)CCC=CC)C InChI=1S/C15H24O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,15-16H,3-4,6,8-11H2,1-2H3/t15-/m1/s1 AWXTUFPUJSQYGO-OAHLLOKOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID015336 CID_91747459 (Z)-gamma-Curcumen-12-ol (z)-γ-curcumen-12-ol CID_91747459 CC(C1=CC=C(CC1)C)CC/C=C(\CO)/C CCC=CC=CCC6))C)))))CC/C=C\CO))/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,9,14,16H,4,6,8,10-11H2,1-3H3/b13-5- YQJDEISISMGJAB-ACAGNQJTSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C)CC1;C/C=C(\C)C;CO IMPPAT3_PHYID015337 CID_91710638 (R,Z)-2-Methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-1-ol (z)-β-curcumen-12-ol CID_91710638 C[C@@H](C1=CCC(=CC1)C)CC/C=C(\CO)/C C[C@@H]C=CCC=CC6))C)))))CC/C=C\CO))/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,10,14,16H,4,6,8-9,11H2,1-3H3/b13-5-/t14-/m1/s1 ZHWZEHFYKZGQFR-MECSIWFOSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C;C/C=C(\C)C;CO IMPPAT3_PHYID015338 CID_44583958 alpha-Santaldiol α-santaldiol CID_44583958 CHEMBL459111 OCC(=CCCC1(C)C2CC3C1(C)C3C2)CO OCC=CCCCC)CCCC5C)C3C6))))))))))CO InChI=1S/C15H24O2/c1-14(5-3-4-10(8-16)9-17)11-6-12-13(7-11)15(12,14)2/h4,11-13,16-17H,3,5-9H2,1-2H3 BPKXTDIRERUUAY-UHFFFAOYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CO;CC=C(C)C IMPPAT3_PHYID015339 CID_15276127 beta-Santaldiol β-santaldiol CID_15276127 CHEMBL455859 ZINC000014690727 OCC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)CO OCC=CCC[C@@]C)[C@@H]CC[C@H]C6=C))C5)))))))))CO InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1 GDUPVLWBFYDTHE-RRFJBIMHSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;CC=C(C)C;C=C(C)C IMPPAT3_PHYID015340 CID_42608198 Campherene-2,13-diol campherene-2,13-diol CID_42608198 OC/C(=C\CCC1(C)C2CCC1(C)C(C2)O)/C OC/C=C\CCCC)CCCC5C)CC6)O))))))))))/C InChI=1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5- FUCSWNUANQRDFQ-WZUFQYTHSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO;C/C=C(\C)C IMPPAT3_PHYID015341 CHEMSPIDER_4478968 Santenone santenone O=C1CC2C(C1(C)CC2)C O=CCCCC5C)CC5)))C InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3 BDRPBIDNZZQJOI-UHFFFAOYSA-N CC1CC2CCC1C2 OC1CC2CCC1C2 O=C1CC2CCC1C2 CC(=O)C IMPPAT3_PHYID015342 CID_101352468 alpha-trans-Bergamotenol alpha-trans-bergamotenol CID_101352468 CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C(=O)O)/C CC=CC[C@H]C[C@@H]6[C@]4C)CC/C=C\C=O)O))/C InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15+/m0/s1 CTORLPNPQPAKGI-VLKQAIDCSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C;C/C=C(/C)C(=O)O IMPPAT3_PHYID015343 CID_101615233 3beta-Hydroxy-delta-cadinene 3β-hydroxy-δ-cadinene CID_101615233 CC1=C[C@@H]2C(=C(C)[C@@H](C[C@H]2C(C)C)O)CC1 CC=C[C@@H]C=CC)[C@@H]C[C@H]6CC)C))))O)))CC6 InChI=1S/C15H24O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7,9,13-16H,5-6,8H2,1-4H3/t13-,14+,15+/m0/s1 SZLBILANKSILEW-RRFJBIMHSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CC(=CC)C;CC(=C(C)C)C;CO IMPPAT3_PHYID015344 CID_10014358 3-Oxo-T-muurolol 3-oxo-t-muurolol CID_10014358 ZINC000034082181 CC([C@@H]1CC[C@@]([C@@H]2[C@H]1C=C(C)C(=O)C2)(C)O)C CC[C@@H]CC[C@@][C@@H][C@H]6C=CC)C=O)C6))))))C)O)))))C InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1 XZKNRQNOZWYUMT-PWNZVWSESA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC(=O)C(C)=CC;CO IMPPAT3_PHYID015345 CID_15827 5-Methylhexanal 5-methyl hexanal CID_15827 ZINC000002039189 SCHEMBL231303 MolPort-001-787-515 O=CCCCC(C)C O=CCCCCC)C InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3 GEKRISJWBAIIAA-UHFFFAOYSA-N CC=O IMPPAT3_PHYID015346 CID_17877 2-Ethyl-m-xylene 2-ethyl-1,3-dimethylbenzene|1,3-dimethyl-2-ethylbenzene CID_17877 ZINC000002011563 SCHEMBL597056 CCc1c(C)cccc1C CCccC)cccc6C InChI=1S/C10H14/c1-4-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3 CHIKRULMSSADAF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID015347 CID_18940 4-Ethylstyrene 4-ethyl styrene CID_18940 ZINC000059208894 ZKX7MV36HU SCHEMBL15915 MolPort-006-115-357 CCc1ccc(cc1)C=C CCcccccc6))C=C InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3 WHFHDVDXYKOSKI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID015348 CID_20046 Cyclopentanol, 1,2-dimethyl-3-(1-methylethenyl)- 1,2-dimethyl-3-(1-methylethenyl) cyclopentanol CID_20046 SCHEMBL296212 CC(=C)C1CCC(C1C)(C)O CC=C)CCCCC5C))C)O InChI=1S/C10H18O/c1-7(2)9-5-6-10(4,11)8(9)3/h8-9,11H,1,5-6H2,2-4H3 ZRVPDCMGGOSDKG-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 C=C(C)C;CO IMPPAT3_PHYID015349 CID_13398 3,3,5-Trimethylcyclohexanone 3,3,5-trimethyl-cyclohexanone CID_13398 CHEMBL3186483 QXG9U7N202 SCHEMBL24862 MolPort-001-793-291 CC1CC(=O)CC(C1)(C)C CCCC=O)CCC6)C)C InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3 POSWICCRDBKBMH-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID015350 CID_9877385 2-Butyl-2-cyclopenten-1-one 2-butyl cyclopent-2-en-1-one CID_9877385 SCHEMBL1150883 MolPort-046-702-932 CCCCC1=CCCC1=O CCCCC=CCCC5=O InChI=1S/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h6H,2-5,7H2,1H3 LQANWSYLRLMKDX-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC1=CCCC1=O IMPPAT3_PHYID015351 CAS_96553-06-9 Emarginatoside B emarginatoside b OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1 WCMJLEULXWUCRF-DYSZAQIFSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O IMPPAT3_PHYID015352 CID_161686 Sapindoside B sapindoside b|Sapindoside B|sapindoside b CID_161686 SCHEMBL5971401 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1 IAGSHEHQJJTLLR-FNINEVAMSA-N C1CCC(CC2CCCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CC=C(C)C;CC(=O)O;CO[C@@H](OC)C;CO[C@@H](C)OC IMPPAT3_PHYID015353 CID_101280185 Sapindic acid sapindic acid|Sapindic acid CID_101280185 OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@H]4[C@@]3(C)CO4)[C@@H]2CC(CC1)(C)C)C OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H][C@@]6C)CO4))))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C30H46O3/c1-25(2)13-15-30(24(31)32)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23-27(4,18-33-23)21(26)9-12-29(22,28)6/h7,20-23H,8-18H2,1-6H3,(H,31,32)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 TYAXJAYEQFCSEV-MYPRUECHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCC4CCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C3CCC4OCC4C3CCC12 C1=C2C3CCCCC3CCC2C2CCC3C4COC4CCC3C2C1 CC(=O)O;CC=C(C)C;COC IMPPAT3_PHYID015354 CID_5316227 4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile 1-cyano-2-hydroxymethyl-prop-1-ene-3-ol|1-cyano-2-hydroxymethyl-prop-1-ene-3-ol CID_5316227 SCHEMBL10931353 OCC(=CC#N)CO OCC=CC#N)))CO InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2 DIBCQZAAUOUKOX-UHFFFAOYSA-N CO;CC(C)=CC#N IMPPAT3_PHYID015355 CID_21669951 Sapindoside C sapindoside c|Sapindoside C CID_21669951 OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C))))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))O)))))))O))O InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1 BECKQSNYULYJHB-LQKGKWEGSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3)OC2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCC(OC6CCCCO6)CO5)CCO4)CCC3C2C1 CO;CC=C(C)C;CC(=O)O;CO[C@@H](OC)C;CO[C@@H](C)OC IMPPAT3_PHYID015356 CHEMSPIDER_10142685 Sapindoside D Sapindoside D OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@@H]3O)O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]([C@H]3O)C)O[C@H]3[C@@H](OC[C@@H]([C@H]3O)O)O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O)C)C)O[C@@H]([C@H]([C@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O OC[C@@H]O[C@H]O[C@H][C@H]O[C@@H]CO[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C)))O[C@H][C@@H]OC[C@@H][C@H]6O))O))))O[C@H]CC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))))))))))O[C@@H][C@H][C@H]6O))O))CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))[C@H][C@H][C@H]6O))O))O InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29+,30+,31-,32-,33?,34?,35+,36+,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55+,56+,57+,60+,61-,62?,63-,64+/m1/s1 ZKVLLAKLFBZMOV-KPHFJPSVSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCC(CC5CCCCC5CC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)CC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCOC(OC5CCCOC5OC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)OC3)O2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CO5)CCO4)CCC3C2C1 CO;CO[C@H](C)OC;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID015357 CID_101616724 Trifolioside II trifolioside 2|trifolioside ii CID_101616724 OC[C@H]1O[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)\C)\C)\C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/CC/C=C/CC/C=C/CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))\C)))))\C)))))\C)))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3/b19-8+,20-12+,21-11+/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+/m0/s1 HXKUTXGDCDCFCG-VHOOQRQJSA-N C(CCCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1)CCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1 C(CCCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1 C(=CCCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1 CO;CO[C@@H](C)OC;C/C=C(/C)C;CO[C@@H](OC)C IMPPAT3_PHYID015358 CID_482162 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid saponin 2 CID_482162 CHEMBL2386655 OC[C@H]1OC(O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCO[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23+,24+,25-,26+,27-,28+,29?,32-,33-,34+,35+,36-/m0/s1 CCDRPBGPIXPGRW-JNKODXNQSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;CC(=O)O;COC(C)OC;CC=C(C)C IMPPAT3_PHYID015359 CID_333361 Chloranthalactone A chloranthalactone a CID_333361 CHEMBL468809 C=C1[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)OC5=C9))))))))C InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1 OVEQSZKTJIUNHZ-JDTTZNEISA-N CC1CC2CC3C(C)C4CC4C3CC2C1 CC1C2CC3CC(O)OC3CC2C2CC12 C=C1C2CC3=CC(=O)OC3=CC2C2CC12 C=C(C)C;CC1=C(C)C(=CC)OC1=O IMPPAT3_PHYID015360 CID_15767607 Chloranthalactone B chloranthalactone b CID_15767607 C=C1[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)O[C@@]31[C@H]2O3)C C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)O[C@]5[C@H]9O3)))))))))C InChI=1S/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1 ZKAVFYQAEVFXTE-NRLMIDHWSA-N CC1CC2CC3C(C)C4CC4C3C3CC23C1 CC1C2CC2C2C1CC1CC(O)OC13OC23 C=C1C2CC2C2C1CC1=CC(=O)OC13OC23 C=C(C)C;CC1=C(C)[C@@]2(OC1=O)O[C@H]2C IMPPAT3_PHYID015361 CID_14448070 Atractylenolide II atractylenolide ii CID_14448070 CHEMBL485805 ZINC000015207329 SCHEMBL19082785 MolPort-023-220-734 C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C C=CCCC[C@][C@H]6CC=CC)C=O)O[C@H]5C9))))))))C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1 OQYBLUDOOFOBPO-KCQAQPDRSA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2CC3OC(=O)C=C3CC12 C=C(C)C;CC1=C(C)C(=O)OC1 IMPPAT3_PHYID015362 CID_131676069 Chloranthalactone E chloranthalactone e CID_131676069 CHEMBL3952211 C=C1[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1([C@H]2O)O)C C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)O[C@]5[C@H]9O))O))))))))C InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1 LJLXBYGPGVKTBK-NRLMIDHWSA-N CC1CC2CC3C(C)C4CC4C3CC2C1 CC1C2CC3CC(O)OC3CC2C2CC12 C=C1C2CC3=CC(=O)OC3CC2C2CC12 C=C(C)C;CC1=C(C)[C@](O)(C)OC1=O;CO IMPPAT3_PHYID015363 CID_12315307 Saracodine saracodine|Saracodine CID_12315307 ZINC000002038707 CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)N(C)C)C)C(=O)C CN[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@H]C6)NC)C))))))))))))))))))C))C=O)C InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1 VPOYXIYUORUTSW-CVKOZZCDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID015364 CID_15558625 Saracocine saracocine|Saracocine CID_15558625 CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)N(C)C)C)C(=O)C CN[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@H]C6)NC)C))))))))))))))))))C))C=O)C InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m0/s1 DNVZSDMHLPWULM-AHMRFOPESA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)N(C)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID015365 CID_86277928 Bregenin bregenin CID_86277928 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)C[C@H]([C@@]2(O)C(=O)C)O)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@H][C@@]5O)C=O)C)))O))))C))))))))C6))C InChI=1S/C21H32O5/c1-12(22)21(26)17(24)11-20(25)16-5-4-13-10-14(23)6-8-18(13,2)15(16)7-9-19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21-/m0/s1 JDNIGFBXTBYWCN-AXSQLCHVSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;CC(C)=O IMPPAT3_PHYID015366 CID_22294346 Cinnamolaurine cinnamolaurine CID_22294346 ZINC000014926915 44TZL4WCVS CN1CCc2c([C@H]1Cc1ccc(cc1)O)cc1c(c2)OCO1 CNCCcc[C@H]6Ccccccc6))O)))))))cccc6)OCO5 InChI=1S/C18H19NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h2-5,9-10,16,20H,6-8,11H2,1H3/t16-/m1/s1 VTOOEPLHEDZMBL-MRXNPFEDSA-N C1CCC(CC2CCCC3CC4CCCC4CC23)CC1 C1CCC(CC2NCCC3CC4OCOC4CC32)CC1 c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1 CN(C)C;cO;c1cOCO1 IMPPAT3_PHYID015367 CID_22217550 Norcinnamolaurine norcinnamolaurine|Norcinnamolaurine CID_22217550 ZINC000013397180 FT4N339CWM Oc1ccc(cc1)C[C@H]1NCCc2c1cc1OCOc1c2 Occcccc6))C[C@H]NCCcc6ccOCOc5c9 InChI=1S/C17H17NO3/c19-13-3-1-11(2-4-13)7-15-14-9-17-16(20-10-21-17)8-12(14)5-6-18-15/h1-4,8-9,15,18-19H,5-7,10H2/t15-/m1/s1 IZZKMFBIJVLUFA-OAHLLOKOSA-N C1CCC(CC2CCCC3CC4CCCC4CC23)CC1 C1CCC(CC2NCCC3CC4OCOC4CC32)CC1 c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1 cO;CNC;c1cOCO1 IMPPAT3_PHYID015368 CID_11052523 2,5-Dimethoxy-4-(2-propenyl)phenol 5-methoxyeugenol CID_11052523 CHEBI:173945 SCHEMBL3486415 C=CCc1cc(OC)c(cc1OC)O C=CCcccOC))ccc6OC))))O InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3 WPWFNFQROATLTG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cO IMPPAT3_PHYID015369 CID_91750184 Chrysanthenone epoxide chrysanthenone epoxide CID_91750184 O=C1C2CC3C(C1C2(C)C)(C)O3 O=CCCCCC6C6C)C)))C)O3 InChI=1S/C10H14O2/c1-9(2)5-4-6-10(3,12-6)8(9)7(5)11/h5-6,8H,4H2,1-3H3 MJKUEDLCFFNGOC-UHFFFAOYSA-N CC1C2CC3CC3C1C2 OC1C2CC3OC3C1C2 O=C1C2CC3OC3C1C2 CC(=O)C;CC1OC1(C)C IMPPAT3_PHYID015370 CID_183540 4-Ethyl-2-methoxy-6-methylphenol 2-methoxy-4-ethyl-6-methylphenol CID_183540 ZINC000005956160 7FEH4UA6E9 SCHEMBL12121960 CCc1cc(OC)c(c(c1)C)O CCcccOC))ccc6)C))O InChI=1S/C10H14O2/c1-4-8-5-7(2)10(11)9(6-8)12-3/h5-6,11H,4H2,1-3H3 YXJGWDBCRDWHLV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID015371 CID_556963 Saussurea lactone saussurea lactone CID_556963 C=CC1(C)CCC2C(C1C(=C)C)OC(=O)C2C C=CCC)CCCCC6C=C)C)))OC=O)C5C InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 LMNJALUUIMXUQQ-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1CC2CCCCC2O1 C=CC;C=C(C)C;COC(=O)C IMPPAT3_PHYID015372 CID_10427798 Saussureamine A saussureamine a|Saussureamine A CID_10427798 CHEMBL3220828 ZINC000100734922 SCHEMBL1231563 C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@H](CN1CCC[C@H]1C(=O)O)C(=O)O2)/C C/C=C\CC/C=C/[C@@H][C@@H]CC\%10))[C@H]CNCCC[C@H]5C=O)O))))))))C=O)O5))))))/C InChI=1S/C20H29NO4/c1-13-5-3-6-14(2)11-18-15(9-8-13)16(20(24)25-18)12-21-10-4-7-17(21)19(22)23/h5,11,15-18H,3-4,6-10,12H2,1-2H3,(H,22,23)/b13-5+,14-11+/t15-,16-,17-,18+/m0/s1 PTMPZOZMKYWVLH-VJLLHIAYSA-N CC1CC2CCCCCCCCC2C1CC1CCCC1 OC1OC2CCCCCCCCC2C1CN1CCCC1 O=C1OC2C=CCCC=CCCC2C1CN1CCCC1 C/C=C(\C)C;C/C(C)=C/C;CN(C)C;CC(=O)O;COC(=O)C IMPPAT3_PHYID015373 CID_10360205 Saussureamine B saussureamine b|Saussureamine B CID_10360205 CHEMBL3220829 ZINC000013906700 SCHEMBL1230175 OC(=O)[C@@H]1CCCN1C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 OC=O)[C@@H]CCCN5C[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5 InChI=1S/C20H27NO4/c1-11-5-8-14-15(10-21-9-3-4-16(21)19(22)23)20(24)25-18(14)17-12(2)6-7-13(11)17/h13-18H,1-10H2,(H,22,23)/t13-,14-,15-,16-,17-,18-/m0/s1 XXYMNUOJMDOHBS-QQCJEOGWSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1CC1CCCC1 CC1CCC2C(CN3CCCC3)C(O)OC2C2C(C)CCC12 C=C1CCC2C(CN3CCCC3)C(=O)OC2C2C(=C)CCC12 CC(=O)O;CN(C)C;COC(=O)C;C=C(C)C IMPPAT3_PHYID015374 CID_9998735 Saussureamine C saussureamine c|Saussureamine C CID_9998735 CHEMBL3220830 ZINC000013906701 SCHEMBL1231060 NC(=O)C[C@@H](C(=O)O)NC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 NC=O)C[C@@H]C=O)O))NC[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5 InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1 MZFVEYVQALPRDY-HHHJXDIYSA-N CC1CC2CCC(C)C3CCC(C)C3C2C1 CC1CCC2CC(O)OC2C2C(C)CCC12 C=C1CCC2CC(=O)OC2C2C(=C)CCC12 CC(N)=O;CC(=O)O;CNC;COC(=O)C;C=C(C)C IMPPAT3_PHYID015375 CID_442191 alpha-Cyclocostunolide alpha-cyclocostunolide|Cyclocostunolide,alpha-|alpha cyclocostunolide|α-cyclocostunolides CID_442191 CHEBI:10226 SCHEMBL22235454 CC1=CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C CC=CCC[C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1 UHODXTMZSDNATP-SFDCQRBFSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C1CCC1CCC=CC12 CC=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID015376 CID_442192 (3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one beta cyclocostunolide|beta-cyclocostunolide|Cyclocostunolide, beta-|β-cyclocostunolides CID_442192 CHEBI:10364 SCHEMBL15941718 C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C C=CCCC[C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1 XUYAKPXYKQEFPD-SFDCQRBFSA-N CC1CC2C(CCC3CCCC(C)C32)C1C CC1CCCC2CCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CCC1CCCC(=C)C12 C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID015377 CID_10933292 Isodehydrocostus lactone isodehydrocostus lactone|Isodehydrocostus lactone CID_10933292 CHEMBL451971 CHEBI:81376 ZINC000033831984 CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C CC=CC[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5CCC%10=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 HOKNRQOXIXGZDY-XUXIUFHCSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2C=CCC12 CC=C(C)C;C=C1CCOC1=O;C=C(C)C IMPPAT3_PHYID015378 CID_470970 Isozaluzanin C isozaluzanin|isozaluzanin c|Isozaluzanin C CID_470970 CHEMBL461700 CHEBI:81375 ZINC000000898752 SCHEMBL17214374 O[C@@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C O[C@@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1 XFVLNEYIZGZDHP-HPCHECBXSA-N CC1CC2C(CCC(C)C3CCC(C)C32)C1C CC1CCC2C(C)C(O)OC2C2C(C)CCC12 C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID015379 CID_11564800 2-[(1R,3S,4S)-3-Isopropenyl-4-vinyl-4-methylcyclohexyl]-2-propene-1-ol (-)elema-1,3,11(13)-trien-12-ol CID_11564800 CHEMBL3314230 ZINC000035822835 SCHEMBL14189188 OCC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C OCC=C)[C@@H]CC[C@@][C@@H]C6)C=C)C)))C)C=C InChI=1S/C15H24O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,13-14,16H,1-2,4,7-10H2,3,5H3/t13-,14+,15-/m1/s1 KNLJFYVIVVSUNJ-QLFBSQMISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C;C=CC IMPPAT3_PHYID015380 CID_5367639 Dihydrocostunolide dihydrocostunolide CID_5367639 C/C/1=C/C2OC(=O)C(C2CC/C(=C\CC1)/C)C C/C=C/COC=O)CC5CC/C=C\CC\%13)))/C)))))C InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3/b10-5-,11-9- OVDMFKGCVWVONO-GYIATTAWSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1CC2CCC=CCCC=CC2O1 C/C=C(/C)C;COC(=O)C IMPPAT3_PHYID015381 CID_9975956 Saussureamine D saussureamine d CID_9975956 ZINC000003811563 SCHEMBL1230234 O=C1O[C@H]2[C@H]([C@@H]1CN1CCC[C@H]1C(=O)O)CC[C@@]1([C@@H]2C(=CC[C@H]1O)C)C O=CO[C@H][C@H][C@@H]5CNCCC[C@H]5C=O)O)))))))))CC[C@@][C@@H]6C=CC[C@H]6O))))C)))C InChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h5,12-17,22H,3-4,6-10H2,1-2H3,(H,23,24)/t12-,13-,14-,15+,16+,17-,20-/m0/s1 IOJCSUJBMIRADL-GZFXCQGHSA-N CC1CC2C3CCCCC3CCC2C1CC1CCCC1 OC1OC2C3CCCCC3CCC2C1CN1CCCC1 O=C1OC2C3C=CCCC3CCC2C1CN1CCCC1 COC(=O)C;CN(C)C;CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID015382 CID_101641686 Saussureamine E saussureamine e|Saussureamine E CID_101641686 C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC[C@H]([C@@H]1CC2)CN1CCC[C@H]1C(=O)O)C)O C=CCC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))CNCCC[C@H]5C=O)O)))))))))))))C))O InChI=1S/C20H31NO4/c1-12-5-6-16(22)20(2)8-7-14-13(11-25-18(14)17(12)20)10-21-9-3-4-15(21)19(23)24/h13-18,22H,1,3-11H2,2H3,(H,23,24)/t13-,14+,15+,16-,17-,18+,20+/m1/s1 ZADAXYKZUWBGBO-LOYNAMIBSA-N CC1CCCC2CCC3C(CC4CCCC4)CCC3C12 CC1CCCC2CCC3C(CN4CCCC4)COC3C12 C=C1CCCC2CCC3C(CN4CCCC4)COC3C12 C=C(C)C;COC;CN(C)C;CC(=O)O;CO IMPPAT3_PHYID015383 CID_13006421 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR,8aR)- (-) alpha costol|(-)α-costol|alpha-Costol CID_13006421 ZINC000138026129 OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=CCC2)C)C OCC=C)[C@@H]CC[C@@][C@@H]C6)C=CCC6)))C)))C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,13-14,16H,2,4,6-10H2,1,3H3/t13-,14+,15-/m1/s1 MTJCJJFCDOSALI-QLFBSQMISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID015384 CID_100913930 11,13-Epoxydehydrocostuslactone 11,13-epoxydehydrocostuslactone CID_100913930 C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@]3([C@@H]1CCC2=C)CO3 C=CCC[C@@H][C@H]5[C@H]OC=O)[C@][C@@H]5CCC%10=C)))))CO3 InChI=1S/C15H18O3/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)18-14(16)15(11)7-17-15/h10-13H,1-7H2/t10-,11+,12-,13-,15+/m0/s1 NJBCAHFQVWKXSX-WHRXGGIHSA-N CC1CCC2C(CC(C)C23CC3)C2C(C)CCC12 CC1CCC2C(OC(O)C23CO3)C2C(C)CCC12 C=C1CCC2C(OC(=O)C23CO3)C2C(=C)CCC12 C=C(C)C;O=C1OCC[C@]12CO2 IMPPAT3_PHYID015385 CID_25245123 Germacra-1(10),4,11(13)-trien-12-ol germacra-l(10),4,11(13)-trien-12-ol CID_25245123 CHEBI:62090 ZINC000015255638 SCHEMBL336313 OCC(=C)[C@H]1C/C=C(\C)/CC/C=C(/CC1)\C OCC=C)[C@H]C/C=C\C)/CC/C=C/CC%10))\C InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 NDZJCEAHBZKIDU-KGSGWQTPSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCCCCC=CCC1 CO;C=C(C)C;C/C=C(\C)C IMPPAT3_PHYID015386 CID_167495 Mokkolactone mokkolactone CID_167495 CHEMBL453274 ZINC000006066939 C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CCC2=C)C C=CCC[C@@H][C@H]5[C@H]OC=O)[C@H][C@@H]5CCC%10=C)))))C InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14-/m0/s1 UJADCNYXDHHISU-PEDHHIEDSA-N CC1CC2CCC(C)C3CCC(C)C3C2C1 CC1CCC2CC(O)OC2C2C(C)CCC12 C=C1CCC2CC(=O)OC2C2C(=C)CCC12 C=C(C)C;COC(=O)C IMPPAT3_PHYID015387 CID_11345005 alpha-Costal (-)α-costal|(+)α-costol CID_11345005 ZINC000015206891 O=CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=CCC2)C)C O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=CCC6)))C)))C InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3/t13-,14+,15-/m1/s1 NNWMSIPNQKPGRM-QLFBSQMISA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 C=C(C)C=O;CC=C(C)C IMPPAT3_PHYID015388 CID_11651448 beta-Elemenal (-)elema-1,3,11(13)-trien-12-al|(-)elema-1,3,11(13)-trien-12-al|(–)-elema-1,3,11(13)-trien-12-al CID_11651448 ZINC000015150074 SCHEMBL14215827 O=CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=C)C)))C)C=C InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1 DJZHNAGRSWMVPA-QLFBSQMISA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 C=C(C)C=O;C=C(C)C;C=CC IMPPAT3_PHYID015389 CID_5318635 (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one (e)-9-isopropyl-6-methyl-5,9-decadiene-2-one|(E)-9-isopropyl-6-methyl-5,9-decadiene-2-one CID_5318635 CHEBI:171807 CC(=O)CC/C=C(/CCC(=C)C(C)C)\C CC=O)CC/C=C/CCC=C)CC)C)))))\C InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+ GVHYGHSXSIDTDI-KPKJPENVSA-N CC(C)=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID015390 CID_13829227 1-Tetracontene 1-tetracontene CID_13829227 22WFL06C0I SCHEMBL185339 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C40H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-40H2,2H3 YQPZJBVEKZISEF-UHFFFAOYSA-N C=CC IMPPAT3_PHYID015391 CID_132021 Ergostan-3,24-diol ergostan-3,24-diol CID_132021 SCHEMBL16226618 OC1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@](C(C)C)(O)C)C)C)C OCCC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@]CC)C))O)C))))C))))))C)))))))))C InChI=1S/C28H50O2/c1-18(2)28(6,30)16-11-19(3)23-9-10-24-22-8-7-20-17-21(29)12-14-26(20,4)25(22)13-15-27(23,24)5/h18-25,29-30H,7-17H2,1-6H3/t19-,20?,21?,22+,23-,24+,25+,26+,27-,28-/m1/s1 QTYRSLSHIKUSBP-LFOSBBPJSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID015392 CID_610148 Taraxasterin saussurol CID_610148 C=C1CCC2(C(C1C)C1CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C C=CCCCCC6C))CCCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3 XWMMEBCFHUKHEX-UHFFFAOYSA-N CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 C=C(C)C;CO IMPPAT3_PHYID015393 CID_441595 Kalbreclasine kalbreclasine|Kalbreclasine CID_441595 CHEBI:6101 ZINC000004097649 OC[C@H]1O[C@@H](O[C@H]2C=C3[C@H]([C@@H]([C@@H]2O)O)NC(=O)c2c3cc3OCOc3c2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1 SHDYPIISBMIEEN-IVALFBGTSA-N CC1CC2CCC(CC3CCCCC3)CC2C2CC3CCCC3CC12 OC1NC2CCC(OC3CCCCO3)CC2C2CC3OCOC3CC12 O=C1NC2CCC(OC3CCCCO3)C=C2c2cc3c(cc21)OCO3 CO;CO[C@@H](C)OC;cC(=CC)C;cC(=O)NC;c1cOCO1;cO IMPPAT3_PHYID015394 CID_135410291 Kalbretorine kalbretorine|kalbretorine|kalbretorine CID_135410291 Oc1n2ccc3c2c(c2c1c(=O)c1OCOc1c2)ccc3 Ocncccc5ccc9c=O)cOCOc5c9)))))))))ccc6 InChI=1S/C16H9NO4/c18-14-12-10(6-11-15(14)21-7-20-11)9-3-1-2-8-4-5-17(13(8)9)16(12)19/h1-6,19H,7H2 HVNOHBFJVVPTIS-UHFFFAOYSA-N CC1C2CCCC2CC2C1CC1CCC3CCCC2C31 OC1C2CN3CCC4CCCC(C2CC2OCOC21)C43 O=c1c2c(cc3c1cn1ccc4cccc3c41)OCO2 cO;cn(c)c;c=O;c1cOCO1 IMPPAT3_PHYID015395 CID_443722 Sanguinine sanguinine CID_443722 CHEMBL1524 CHEBI:32117 ZINC000004102420 L7ZOW3CZ7W SCHEMBL19766125 O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C O[C@H]C=C[C@][C@H]C6)Occ5cccc6O))))CNCC%10))C InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1 OYSGWKOGUVOGFQ-RBOXIYTFSA-N C1CCC23CCCCC2CC2CCCC(C1)C23 C1CC2CNCCC34CCCCC3OC(C1)C24 C1=CC23CCNCc4cccc(c42)OC3CC1 CO;CC=CC;cOC;cO;CN(C)C IMPPAT3_PHYID015396 CID_101967018 Sylvestroside III sylvestroside iii|Sylvestroside III CID_101967018 ZINC000263616315 O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O)OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@H][C@@H][C@H]5C))[C@H]O)OC=C6C=O)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1 IAXYZHODIUFGKB-CQWPOWKPSA-N CC(CC1CC2CCCCC2C1)C1CCC(CC2CCCCC2)CC1 OC(OC1CC2CCOCC2C1)C1CCC(OC2CCCCO2)OC1 O=C(OC1CC2C=COCC2C1)C1=COC(OC2CCCCO2)CC1 CC=O;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;COC(=O)C1=CO[C@@H](O)CC1;CO IMPPAT3_PHYID015397 CID_122228280 Sylvestroside III dimethyl acetal sylvestroside iii dimethyl acetal|Sylvestroside III dimethyl acetal CID_122228280 COC(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O)OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC COCC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)O[C@H]C[C@H][C@@H][C@H]5C))[C@H]O)OC=C6C=O)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))OC InChI=1S/C29H42O15/c1-6-13-14(8-20(37-3)38-4)16(11-41-28(13)44-29-24(33)23(32)22(31)19(9-30)43-29)26(35)42-18-7-15-17(25(34)39-5)10-40-27(36)21(15)12(18)2/h6,10-15,18-24,27-33,36H,1,7-9H2,2-5H3/t12-,13+,14-,15+,18-,19+,21+,22+,23-,24+,27+,28-,29-/m0/s1 OLQSEMGEQKAMCH-UXPRVSINSA-N CC(CC1CC2CCCCC2C1)C1CCC(CC2CCCCC2)CC1 OC(OC1CC2CCOCC2C1)C1CCC(OC2CCCCO2)OC1 O=C(OC1CC2C=COCC2C1)C1=COC(OC2CCCCO2)CC1 COC(C)OC;C=CC;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;COC(=O)C1=CO[C@@H](O)CC1;CO IMPPAT3_PHYID015398 CID_5315941 Civetone civetone CID_5315941 CHEBI:78317 ZINC000004916317 P0K30CV1UE SCHEMBL284379 O=C1CCCCCCC/C=C\CCCCCCC1 O=CCCCCCCC/C=C\CCCCCCC%17 InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1- ZKVZSBSZTMPBQR-UPHRSURJSA-N CC1CCCCCCCCCCCCCCCC1 OC1CCCCCCCCCCCCCCCC1 O=C1CCCCCCCC=CCCCCCCC1 CC(=O)C;C/C=C\C IMPPAT3_PHYID015399 CID_519195 1-Methyl-4-(1-methylpropyl)-benzene 1-methyl-4-(1-methylpropyl)-benzene CID_519195 CHEBI:88583 SCHEMBL190310 CCC(c1ccc(cc1)C)C CCCcccccc6))C)))))C InChI=1S/C11H16/c1-4-10(3)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3 LWCFXYMSEGQWNB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID015400 CID_522817 3-Heptadecanol 3-heptedecanol CID_522817 SCHEMBL2609783 CCCCCCCCCCCCCCC(CC)O CCCCCCCCCCCCCCCCC))O InChI=1S/C17H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h17-18H,3-16H2,1-2H3 RPXAJGVDKFLODX-UHFFFAOYSA-N CO IMPPAT3_PHYID015401 CID_67524 Cyclotetradecane cyclotetradecane|Cyclotetradecane CID_67524 CHEBI:89715 ZINC000059585752 O1MV54BB89 SCHEMBL161597 C1CCCCCCCCCCCCC1 CCCCCCCCCCCCCC%14 InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2 KATXJJSCAPBIOB-UHFFFAOYSA-N C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 C1CCCCCCCCCCCCC1 IMPPAT3_PHYID015402 CID_5284636 Vinbarbital vinbarbital CID_5284636 CHEMBL503565 ZINC000001707332 7NZH2C1T6O SCHEMBL713591 CC/C=C(/C1(CC)C(=O)NC(=O)NC1=O)\C CC/C=C/CCC))C=O)NC=O)NC6=O)))))))\C InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+ RAFOHKSPUDGZPR-VOTSOKGWSA-N CC1CC(C)CC(C)C1 OC1CC(O)NC(O)N1 O=C1CC(=O)NC(=O)N1 C/C=C(/C)C;O=C1CC(=O)NC(=O)N1 IMPPAT3_PHYID015403 CID_548894 1,3,12-Nonadecatriene 1,3,12-nonadecatriene CID_548894 CCCCCCC=CCCCCCCCC=CC=C CCCCCCC=CCCCCCCCC=CC=C InChI=1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,5,7,14,16H,1,4,6,8-13,15,17-19H2,2H3 IIVXTTARMAJIDL-UHFFFAOYSA-N CC=CC;C=CC=CC IMPPAT3_PHYID015404 CID_5352226 z-2-Pentadecene (z)-2-pentadecene CID_5352226 ZINC000079316904 Y94UZS1DNX CCCCCCCCCCCC/C=C\C CCCCCCCCCCCC/C=C\C InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,5H,4,6-15H2,1-2H3/b5-3- PIKNPBDDTPJRGQ-HYXAFXHYSA-N C/C=C\C IMPPAT3_PHYID015405 CID_166371 Decyl isovalerate decyl 3-methylbutanoate CID_166371 ZINC000002568159 CCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCOC=O)CCC)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-13H2,1-3H3 VKGHOXUAAAZEBE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015406 CID_91749982 4-(1-Propenyl)-phenyl-2-methyl butyrate isochavicol 2-methylbutyratef CID_91749982 C/C=C/c1ccc(cc1)OC(=O)C(CC)C C/C=C/cccccc6))OC=O)CCC))C InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4+ QVAWDXCSFUFEAT-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC(C)=O IMPPAT3_PHYID015407 CID_5352223 (Z)-2-Heptadecene (z)-2-heptadecene CID_5352223 7ERY7U73F0 CCCCCCCCCCCCCC/C=C\C CCCCCCCCCCCCCC/C=C\C InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,5H,4,6-17H2,1-2H3/b5-3- GCWAFWMUTOXMIT-HYXAFXHYSA-N C/C=C\C IMPPAT3_PHYID015408 CID_14056365 Pseudoisoeugenol 2-methylbutanoate (e)-pseudoisoeugenyl 2-methylbutyrate CID_14056365 SCHEMBL6684568 C/C=C/c1cc(OC)ccc1OC(=O)C(CC)C C/C=C/cccOC))ccc6OC=O)CCC))C InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+ YARRWVYKHJNVHX-FNORWQNLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC;cOC(C)=O IMPPAT3_PHYID015409 CID_560578 Isobutyric acid, tridecyl ester tridecyl 2-methylpropanoate CID_560578 SCHEMBL14454337 CCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCOC=O)CC)C InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h16H,4-15H2,1-3H3 CQALDBYXJGMMLZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015410 CID_91703089 Isovaleric acid, tridecyl ester tridecyl 3-methylbutanoate CID_91703089 CCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19)16-17(2)3/h17H,4-16H2,1-3H3 ZNCKBCVQPBJHCO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015411 CID_560579 Tetradecyl isobutyrate tetradecyl 2-methylpropanoate CID_560579 SCHEMBL5355248 MolPort-044-723-459 CCCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCCOC=O)CC)C InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3/h17H,4-16H2,1-3H3 CFSDKUROIWNCSH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015412 CID_5364497 (Z)-13-Octadecenal (z)-13-octadecenal|13-octadecenal, (z) CID_5364497 ZINC000033840740 FJA253248W SCHEMBL811956 O=CCCCCCCCCCCC/C=C\CCCC O=CCCCCCCCCCCC/C=C\CCCC InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5- QIRGIHPYVVKWTO-WAYWQWQTSA-N CC=O;C/C=C\C IMPPAT3_PHYID015413 CID_85978281 Isovaleric acid, tetradecyl ester tetradecyl 3-methylbutanoate CID_85978281 SCHEMBL17891961 CCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20)17-18(2)3/h18H,4-17H2,1-3H3 LDFVABHBWXREIO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015414 CID_560577 Isobutyric acid, pentadecyl ester pentadecyl 2-methylpropanoate CID_560577 SCHEMBL21448671 CCCCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCCCOC=O)CC)C InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20)18(2)3/h18H,4-17H2,1-3H3 SCUPAUXOYFJVRR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015415 CID_91703090 Isovaleric acid, pentadecyl ester pentadecyl 3-methylbutanoate CID_91703090 CCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21)18-19(2)3/h19H,4-18H2,1-3H3 NJOJSCYAQJIGHN-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015416 CID_560580 Hexadecyl 2-methylpropanoate hexadecyl 2-methylpropanoate CID_560580 SCHEMBL10802541 CCCCCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCCCCOC=O)CC)C InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h19H,4-18H2,1-3H3 JGSMJEVTJYVWKT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015417 CID_568511 Hexadecyl 3-methylbutanoate hexadecyl 3-methylbutanoate CID_568511 SCHEMBL17891959 CCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22)19-20(2)3/h20H,4-19H2,1-3H3 QYRYSLYGHFUKQV-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015418 CID_58687408 Heptadecyl 2-methylpropanoate heptadecyl 2-methylpropanoate CID_58687408 CCCCCCCCCCCCCCCCCOC(=O)C(C)C CCCCCCCCCCCCCCCCCOC=O)CC)C InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(2)3/h20H,4-19H2,1-3H3 OSLYTAIWWKEGRI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015419 CID_91703091 Isovaleric acid, heptadecyl ester heptadecyl 3-methylbutanoate CID_91703091 CCCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23)20-21(2)3/h21H,4-20H2,1-3H3 PRIFMYWTZKZMDP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015420 CID_56936004 (Z)-3-Hexenyl hexadecanoate (z)-3-hexenyl hexadecanoate CID_56936004 ZINC000100306062 SCHEMBL8664794 CCCCCCCCCCCCCCCC(=O)OCC/C=C\CC CCCCCCCCCCCCCCCC=O)OCC/C=C\CC InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6- IUZMHZICJDXCSE-VURMDHGXSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID015421 CID_56935996 6-Octadecenyl 3-methylbutanoate octadecyl 3-methylbutanoate CID_56935996 ZINC000169622375 SCHEMBL17891954 CCCCCCCCCCCCCCCCCCOC(=O)CC(C)C CCCCCCCCCCCCCCCCCCOC=O)CCC)C InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h22H,4-21H2,1-3H3 PMHFPTSIKAVTHL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015422 CID_14275209 2-Methylheptacosane 2-methylheptacosane CID_14275209 ZINC000139723784 SCHEMBL5306193 CCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C28H58/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(2)3/h28H,4-27H2,1-3H3 NIYAMIIVLUIWBI-UHFFFAOYSA-N IMPPAT3_PHYID015423 CID_14681534 2-Triacontanone 2-triacontanone CID_14681534 ZINC000062234019 SCHEMBL7618683 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3 ISKFXOKNNWWGBM-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID015424 CID_16130316 Schimawalin B schimawalin b CID_16130316 OCC(C(C(C(OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC3C(OCC(=O)c4c(-c2c(c1O)O)c(O)c(c(c4)O)O)OC(C(C3OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O OCCCCCOC=O)cccO)ccc6OcccC=O)OCCOCC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O))))))))OCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O))))))))))))))))))O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O InChI=1S/C75H52O48/c76-13-35(88)51(97)60(116-66(104)16-1-25(78)44(90)26(79)2-16)39(14-77)115-72(110)23-9-32(85)48(94)56(102)58(23)113-37-11-21-41(55(101)52(37)98)40-19(7-31(84)47(93)54(40)100)36(89)15-112-74-64(121-70(21)108)63(119-67(105)17-3-27(80)45(91)28(81)4-17)65(120-68(106)18-5-29(82)46(92)30(83)6-18)75(123-74)122-73(111)24-10-33(86)49(95)57(103)59(24)114-38-12-22-43-42-20(69(107)118-62(43)53(38)99)8-34(87)50(96)61(42)117-71(22)109/h1-12,14,35,39,51,60,63-65,74-76,78-88,90-103H,13,15H2 DLUUWUXPYGQUJI-UHFFFAOYSA-N CC(CCCCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CCC(C)C3CCCCC32)CC(CC(C)C2CCCCC2CC2CC3CC(C)C4CCCC5CC(C)C(C2)C3C54)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC1COC2OC(OC(O)C3CCCCC3OC3CC4OC(O)C5CCCC6OC(O)C(C3)C4C65)C(OC(O)C3CCCCC3)C(OC(O)C3CCCCC3)C2OC(O)C2CC(OC3CCCCC3C(O)OCCOC(O)C3CCCCC3)CCC2C2CCCCC12 O=C(OCCOC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OCC(=O)c3ccccc3-2)OC(OC(=O)c2ccccc2Oc2cc3oc(=O)c4cccc5oc(=O)c(c2)c3c54)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)OC;cO;cOc;cC(=O)OC(C)OC(C)OC;cC(=O)C;c=O;coc;CC=O IMPPAT3_PHYID015425 CID_131751752 Isomasticadienonalic acid isomasticadienonalic acid|Isomasticadienonalic acid CID_131751752 O=CC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C O=CCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+ CTZUXTNMDDRMNB-UFWORHAWSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=O;C/C=C(\C)C(=O)O;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID015426 CID_15559980 Isomasticadienoic acid isomasticadienonic acid CID_15559980 ZINC000255222365 C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C C[C@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))\C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24-,28+,29-,30+/m0/s1 KDCSSVADTHDYGI-WDFVIKIOSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC(=C(C)C)C;CC(=O)C;C/C=C(\C)C(=O)O IMPPAT3_PHYID015427 CID_5320604 Elemadienonic acid Elemonic acid, beta-|beta-elemonic acid CID_5320604 SCHEMBL14571761 CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(=O)C2(C)C)C)C(=O)O)C CC=CCCCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))C=O)O))))))C InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33) XLPAINGDLCDYQV-UHFFFAOYSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CC=C(C)C;CC(=C(C)C)C;CC(=O)C;CC(=O)O IMPPAT3_PHYID015428 CID_102004474 Masticadienolic acid 3-epimasticadienolalic-acid|masticadienolic acid|Masticadienolic acid CID_102004474 ZINC000040584549 MolPort-039-052-641 C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C C[C@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CC/C=C\C=O)O))/C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,25-,28+,29-,30+/m0/s1 UILQHUKSFUOOLH-MCGHDPRASA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CO;C/C=C(/C)C(=O)O IMPPAT3_PHYID015429 CID_5363351 (3E)-2-methyl-6-methylideneocta-3,7-dien-2-ol 2-methyl-6-methyiene-3,7-octadien-2-oi|2-methyl-6-methylene-3,7- octadien-2-ol|2-methyl-6-methylene-3,7-octadien-2-01|2-methyl-6-methylene-3,7-octadien-2-ol CID_5363351 SCHEMBL5070794 C=CC(=C)C/C=C/C(O)(C)C C=CC=C)C/C=C/CO)C)C InChI=1S/C10H16O/c1-5-9(2)7-6-8-10(3,4)11/h5-6,8,11H,1-2,7H2,3-4H3/b8-6+ NOEQSPUVXRMJBW-SOFGYWHQSA-N C=CC(=C)C;C/C=C/C;CO IMPPAT3_PHYID015430 CID_102239714 Terebenthifolic acid terebenthifolic acid|Terebenthifolic acid CID_102239714 ZINC000238761128 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(CC2)C)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6CC%10))C))))))))C=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)21-8-9-22-26(3,4)23(31)12-13-27(22,5)20(21)11-14-29(28,7)24(30)19(18)2/h8,18-20,22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,20+,22+,24+,27-,28-,29+,30+/m1/s1 SMBREQQMZYSMJF-FXJHRXGMSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1 CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID015431 CID_6443936 (Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid Manwuweizic acid CID_6443936 COC(=O)CC[C@H]1[C@H](CCC2=C1CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(\C(=O)O)/C)C)C)C(=C)C COC=O)CC[C@H][C@H]CCC=C6CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC/C=C\C=O)O))/C)))))C))))))C))))))))C=C)C InChI=1S/C30H46O4/c1-19(2)22-11-13-26-24(23(22)12-14-27(31)34-7)15-17-29(5)25(16-18-30(26,29)6)20(3)9-8-10-21(4)28(32)33/h10,20,22-23,25H,1,8-9,11-18H2,2-7H3,(H,32,33)/b21-10-/t20-,22-,23+,25-,29-,30+/m1/s1 UPSFXEHDOPIMAJ-ISZOBLOUSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1CCCC12 C1CCC2=C(C1)CCC1CCCC21 C=C(C)C;COC(C)=O;CC(=C(C)C)C;C/C=C(/C)C(=O)O IMPPAT3_PHYID015432 CID_13844278 Schisanhenol schisanhenol CID_13844278 CHEMBL4214036 ZINC000001574836 MolPort-039-339-231 COc1cc2C[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)O)c(OC)c(c(c3)OC)OC COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))O)))cOC))ccc6)OC)))OC InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m1/s1 FYSHYFPJBONYCQ-OLZOCXBDSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2CCCCC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1ccccc1-2 cOC;cO IMPPAT3_PHYID015433 CID_9802006 Deoxyschisandrin deoxyschisandrin CID_9802006 CHEMBL490126 ZINC000001546997 COc1c2-c3c(C[C@@H]([C@H](Cc2cc(c1OC)OC)C)C)cc(c(c3OC)OC)OC COcc-ccC[C@@H][C@H]Cc8ccc%12OC)))OC))))))C))C)))cccc6OC)))OC)))OC InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1 JEJFTTRHGBKKEI-KBPBESRZSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2CCCCC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1ccccc1-2 cOC IMPPAT3_PHYID015434 CID_5317808 Gomisin O gomisin o|Gomisin O CID_5317808 CHEMBL522973 ZINC000015262534 203U4U9E2M SCHEMBL1788230 MolPort-039-339-044 COc1cc2[C@H](O)[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1 COccc[C@H]O)[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1 GWDFJIBHVSYXQL-SYTFOFBDSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;CO;c1cOCO1 IMPPAT3_PHYID015435 CID_73353444 Rubschisantherin rubschisantherin|Rubschisantherin CID_73353444 CHEMBL2386335 ZINC000015262542 COc1cc2[C@H](OC(=O)C)[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1 COccc[C@H]OC=O)C)))[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21+/m0/s1 GRHNKVUUWRVFMM-OYMPBJRDSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 c1cOCO1;cOC;CC(=O)OC IMPPAT3_PHYID015436 CHEMSPIDER_4479004 Schisanhenol acetate Schisanhenol acetate COc1c(OC)cc2c(-c3c(CC(C(C2)C)C)cc(c(c3OC)OC)OC)c1OC(=O)C COccOC))ccc-ccCCCC8)C))C)))cccc6OC)))OC)))OC))))))c6OC=O)C InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3 OVPHXTVCLYBRDV-UHFFFAOYSA-N C1CCC2CCCCC2C2CCCCC2C1 C1CCC2CCCCC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1ccccc1-2 cOC;cOC(C)=O IMPPAT3_PHYID015437 CID_128150 (+/-)-Gomisin M1 schisanhenol b|Schisanhenol B CID_128150 CHEMBL463499 C0678JED3A MolPort-047-585-420 COc1cc2C[C@@H](C)[C@@H](C)Cc3c(-c2c(c1OC)O)c(OC)c1c(c3)OCO1 COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))O)))cOC))ccc6)OCO5 InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 OGJPBGDUYKEQLA-NEPJUHHUSA-N C1CC2CC3CCCCC4CCCCC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CCCCC2C1 c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 cOC;cO;c1cOCO1 IMPPAT3_PHYID015438 CID_443027 schisandrin C wuweizisu c CID_443027 CHEMBL437412 CHEBI:10044 ZINC000017968619 C8754W6B3G SCHEMBL2406629 MolPort-039-052-291 COc1c2-c3c(C[C@H]([C@H](Cc2cc2c1OCO2)C)C)cc1c(c3OC)OCO1 COcc-ccC[C@H][C@H]Cc8ccc%12OCO5))))))))C))C)))cccc6OC)))OCO5 InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ HTBWBWWADZJXID-TXEJJXNPSA-N C1CC2CC3CCCCC4CC5CCCC5CC4C3CC2C1 C1CCC2CC3OCOC3CC2C2CC3OCOC3CC2C1 c1c2c(cc3c1OCO3)-c1cc3c(cc1CCCC2)OCO3 cOC;c1cOCO1 IMPPAT3_PHYID015439 CID_151529 Schisantherin A gomisin c|Gomisin C CID_151529 CHEMBL404875 CHEBI:9048 ZINC000004098927 873480KS4A MolPort-005-932-873 COc1cc2c(-c3c(cc4c(c3OC)OCO4)C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)c(c1OC)OC COcccc-cccccc6OC)))OCO5))))))C[C@@H][C@][C@H]8OC=O)cccccc6)))))))))C)O))C)))))cc6OC)))OC InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 UFCGDBKFOKKVAC-DSASHONVSA-N CC(CC1CCCC2CC3CCCC3CC2C2CCCCC12)C1CCCCC1 OC(OC1CCCC2CC3OCOC3CC2C2CCCCC12)C1CCCCC1 O=C(OC1CCCc2cc3c(cc2-c2ccccc21)OCO3)c1ccccc1 cOC;c1cOCO1;cC(=O)OC;CO IMPPAT3_PHYID015440 CID_12877769 (-)-Ephedradine A (-)-ephedradine a|Ephedradine A,(-)- CID_12877769 CHEMBL465685 ZINC000014853948 Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@@H](c(c3)cc2)CC(=O)NCCC1 Occcccc6))[C@@H]Occ[C@H]5C=O)NCCCCNCCCN[C@@H]cc%16)cc%18)))CC=O)NCCC%17 InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26-,27+/m1/s1 ASCIWXOCZAWSON-MVNQZMKCSA-N CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 cO;CNC(=O)C;cOC;CN(C)C(=O)C;CNC IMPPAT3_PHYID015441 CID_164334 Schweinine schweinine CID_164334 Oc1ccc(cc1)C[C@@H]1C(=O)N2CCCCNCCCN[C@@H](c3cc1c(cc3)OC(=O)C)CC(=O)NCCC2 Occcccc6))C[C@@H]C=O)NCCCCNCCCN[C@@H]ccc%16ccc6))OC=O)C)))))))CC=O)NCCC%17 InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1 LSZMIIMBHCIRKT-RRPNLBNLSA-N CC1CCCCC2CCCCCCCCCC(C1)C1CCCC(C1)C(CC1CCCCC1)C2C OC1CC2NCCCNCCCCN(CCCN1)C(O)C(CC1CCCCC1)C1CCCC2C1 O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C(Cc1ccccc1)c1cccc2c1 cO;CNC(=O)C;CN(C)C(=O)C;CNC;cOC(C)=O IMPPAT3_PHYID015442 CID_5312690 17-Octadecen-9-ynoic acid 17-octadecen-9-ynoic acid CID_5312690 CHEBI:173143 ZINC000014616353 C=CCCCCCCC#CCCCCCCCC(=O)O C=CCCCCCCC#CCCCCCCCC=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-8,11-17H2,(H,19,20) JSDJDUFIGGRVBJ-UHFFFAOYSA-N C=CC;CC#CC;CC(=O)O IMPPAT3_PHYID015443 CID_68167 9-Octadecynoic acid octadec-9-ynoic acid|stearolic acid CID_68167 CHEMBL482804 CHEBI:28801 ZINC000008221125 SCHEMBL196385 MolPort-001-742-497 CCCCCCCCC#CCCCCCCCC(=O)O CCCCCCCCC#CCCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) RGTIBVZDHOMOKC-UHFFFAOYSA-N CC#CC;CC(=O)O IMPPAT3_PHYID015444 CID_101051955 Dulcioic acid dulcioic acid CID_101051955 ZINC000034208814 MolPort-039-338-325 OC(=O)[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C OC=O)[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30+/m0/s1 PSVZSZBQAZPKNI-IEGIENCHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)O;CC=C(C)C;CO IMPPAT3_PHYID015445 CID_261728 Ifflaionic acid ifflaionic acid CID_261728 ZINC000004934348 SCHEMBL20153328 OC(=O)[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C OC=O)[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C InChI=1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,24-,27+,28-,29+,30+/m0/s1 DQOFFNPCGATPDE-MXMXHWDASA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CC(=O)O;CC=C(C)C;CC(=O)C IMPPAT3_PHYID015446 CID_189240 Hydroxymethyl 5-(benzoyloxy)-9,11b-dimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalene-4-carboxylate Scopadulcic acid A|Scopadulcic acid A CID_189240 OCOC(=O)C1CCCC2(C1C(CC1C32CCC(C3)(C(=O)C1)C)OC(=O)c1ccccc1)C OCOC=O)CCCCCC6CCCC6CCCC5)C=O)C7))C)))))))OC=O)cccccc6))))))))))C InChI=1S/C27H34O6/c1-25-11-12-27(15-25)18(14-21(25)29)13-20(33-23(30)17-7-4-3-5-8-17)22-19(24(31)32-16-28)9-6-10-26(22,27)2/h3-5,7-8,18-20,22,28H,6,9-16H2,1-2H3 WSLHFAUPSLDMLT-UHFFFAOYSA-N CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 CC(=O)OCO;CC(=O)C;cC(=O)OC IMPPAT3_PHYID015447 CID_11729855 Scopadulcic acid B scopadulcic acid b|Scopadulcic acid B CID_11729855 CHEMBL12514 ZINC000003795941 ZEO70C5PFT SCHEMBL1231542 O=C(c1ccccc1)O[C@@H]1C[C@H]2CC(=O)[C@@]3(C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC3)C O=Ccccccc6))))))O[C@@H]C[C@H]CC=O)[C@@]C[C@@]6[C@@][C@@H]%10[C@@]C)CCC6)))C=O)O))))C))CC5))))C InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1 DQBAMWXMUCSBLO-VSQBJKSGSA-N CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 cC(=O)OC;CC(=O)C;CC(=O)O IMPPAT3_PHYID015448 CID_44584621 Scoparic acid A scoparic acid a|Scoparic acid A CID_44584621 CHEMBL478591 CHEBI:66441 ZINC000033833657 OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)\C OC/C=C/CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6))))))))))))))\C InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1 GIQOHSBJFWWSAH-ZYEVQTAUSA-N CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 CO;C/C=C(/C)C;C=C(C)C;CC(=O)O;cC(=O)OC IMPPAT3_PHYID015449 CID_44584622 Scoparic acid B scoparic acid b CID_44584622 CHEMBL478592 ZINC000032138307 CC(=O)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1 CC=O)CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6 InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21-,24-,25-/m1/s1 AHUXFULECQULHT-PNRNOZNXSA-N CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 CC(C)=O;C=C(C)C;CC(=O)O;cC(=O)OC IMPPAT3_PHYID015450 CID_44584623 Scoparic acid C scoparic acid c CID_44584623 CHEMBL478766 ZINC000032138310 O=CC(=C)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1 O=CC=C)CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6 InChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20-,21-,22-,25-,26-/m1/s1 NTDJBAOUNYDJKY-YVIAOSTFSA-N CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 C=C(C)C=O;C=C(C)C;CC(=O)O;cC(=O)OC IMPPAT3_PHYID015451 CID_10993579 Dulcinol dulcinol CID_10993579 ZINC000006482893 OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@@](C3)(C(=O)C1)C)C OC[C@]C)CCC[C@][C@H]6[C@H]OC=O)cccccc6))))))))C[C@@H][C@@]6CC[C@@]C5)C=O)C7))C)))))))))C InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25-,26-,27-/m0/s1 CFPMRJFTBKYCRR-FOOPCEIZSA-N CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 CO;cC(=O)OC;CC(=O)C IMPPAT3_PHYID015452 CID_11385155 Scopadulin scopadulin|Scopadulin CID_11385155 ZINC000136097155 O=C(c1ccccc1)O[C@@H]1C[C@H]2C[C@@H]3C[C@@]2([C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)CC[C@@]3(C)O O=Ccccccc6))))))O[C@@H]C[C@H]C[C@@H]C[C@@]5[C@@][C@@H]9[C@@]C)CCC6)))C=O)O))))C))CC[C@@]6C)O InChI=1S/C27H36O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,31H,7,10-16H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1 GXCQICDRLAVBPY-BDHNHABWSA-N CC(CC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1 OC(OC1CC2CC3CCCC2(C3)C2CCCCC12)C1CCCCC1 O=C(OC1CC2CC3CCCC2(C3)C2CCCCC12)c1ccccc1 cC(=O)OC;CC(=O)O;CO IMPPAT3_PHYID015453 CID_14781533 Scoparinol scoparinol|Scoparinol|scoparinol (diterpene) CID_14781533 ZINC000096023884 MolPort-035-705-932 OC/C=C(/CC[C@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)\C OC/C=C/CC[C@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)CO))))))))OC=O)cccccc6))))))))))))))\C InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23+,24-,26-,27+/m0/s1 WGSYIFPPMZUQAN-IZCLTQQPSA-N CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 CO;C/C=C(/C)C;C=C(C)C;cC(=O)OC IMPPAT3_PHYID015454 CID_101674033 [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate scopadiol|Scopadiol CID_101674033 ZINC000040847778 OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)\C OC/C=C/CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)CO))))))))OC=O)cccccc6))))))))))))))\C InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1 WGSYIFPPMZUQAN-BRNZMSAPSA-N CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 CO;C/C=C(/C)C;C=C(C)C;cC(=O)OC IMPPAT3_PHYID015455 CID_131975 6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol scopadulciol|Scopadulciol CID_131975 OC[C@]1(C)CCC[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1[C@@]32CC[C@](C3)(C(=O)C1)C)C OC[C@]C)CCC[C@@][C@@H]6[C@@H]OC=O)cccccc6))))))))C[C@H][C@]6CC[C@]C5)C=O)C7))C)))))))))C InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1 CFPMRJFTBKYCRR-WBQBDWMHSA-N CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 CO;cC(=O)OC;CC(=O)C IMPPAT3_PHYID015456 CID_14162694 methyl (2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate scutellarin methyl ester CID_14162694 SCHEMBL18437915 COC(=O)C1OC(Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)C(C(C1O)O)O COC=O)COCOcccoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))CCC6O))O))O InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3 LNIVUWPCHRNJLG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;COC(C)=O;cOC(C)OC;coc;c=O;cO IMPPAT3_PHYID015457 CID_11970035 Koelzioside koelzioside|koelzioside [6-o-(2'',3''-di-o-cinnamoyl-4''-o-acetyl)-α-l-rhamnopyranosyl catalpol] CID_11970035 OCC1OC(O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2C3OC2OC(C)C(C(C2OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)OC(=O)C)C(C(C1O)O)O OCCOCO[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3C6OCOCC)CCC6OC=O)/C=C/cccccc6)))))))))))OC=O)/C=C/cccccc6)))))))))))OC=O)C)))))))))))))))))))CCC6O))O))O InChI=1S/C41H46O17/c1-21-33(52-22(2)44)35(54-27(45)15-13-23-9-5-3-6-10-23)36(55-28(46)16-14-24-11-7-4-8-12-24)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21?,25-,26?,29-,30?,31?,32?,33?,34?,35?,36?,37+,38+,39?,40?,41-/m1/s1 NKORFEGGMJANHB-GOPUSLJUSA-N CC(CCC1CCCCC1)CC1CCCC(CC2C3CC3C3C(CC4CCCCC4)CCCC23)C1CC(C)CCC1CCCCC1 OC(CCC1CCCCC1)OC1CCOC(OC2C3CCOC(OC4CCCCO4)C3C3OC23)C1OC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCOC(OC2C3C=COC(OC4CCCCO4)C3C3OC23)C1OC(=O)C=Cc1ccccc1 CO;COC(O[C@H]1CCC=CO1)C;C[C@@H]1O[C@]1(C)C;COC(C)OC;c/C=C/C(=O)OC;COC(C)=O IMPPAT3_PHYID015458 CID_124211 Skullcapflavone II skullcapflavone ii CID_124211 CHEMBL465561 CHEBI:9061 ZINC000000899074 SCHEMBL3960981 MolPort-019-937-105 COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)O COcccccc6ccc=O)cco6)cOC))ccc6O))OC)))OC))))))))))O InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 GMQFOKBGMKVUQZ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID015459 CID_267569 2-(Methylamino)benzaldehyde 2-(methylamino)benzaldehyde CID_267569 ZINC000001698102 SCHEMBL874034 MolPort-022-365-890 O=Cc1ccccc1NC O=Ccccccc6NC InChI=1S/C8H9NO/c1-9-8-5-3-2-4-7(8)6-10/h2-6,9H,1H3 LIZGLUQDMOJDMM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O;cNC IMPPAT3_PHYID015460 CID_188308 Carthamidin carthamidin CID_188308 CHEBI:80809 ZINC000006093206 SCHEMBL476401 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)O Occcccc6))[C@@H]CC=O)ccO6)cccc6O))O))O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1 NPLTVGMLNDMOQE-NSHDSACASA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cC(=O)C;cOC IMPPAT3_PHYID015461 CID_5321205 Scutevulin scutevulin|Scutevulin CID_5321205 CHEMBL2235250 SCHEMBL5162875 COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1O)O COccO)cccc6occc6=O)))cccccc6O)))))))))))O InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3 XCBMYKIKEHGYAR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID015462 CID_13889022 Rivularin (flavone) rivularin|Rivularin CID_13889022 ZINC000014644445 MolPort-039-338-850 COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC)O COcccccc6ccc=O)cco6)cOC))ccc6O)))OC))))))))))O InChI=1S/C18H16O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-8,19,21H,1-3H3 IYMNRCWUEDWTPE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID015463 CID_14825644 7-Hydroxy-5,8-Dimethoxyflavone Flavone, 7-hydroxy-5,8-dimethoxy|7-hydroxy-5,8-dimethoxyflavone CID_14825644 COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)OC COccO)cccc6occc6=O)))cccccc6))))))))))OC InChI=1S/C17H14O5/c1-20-14-9-12(19)16(21-2)17-15(14)11(18)8-13(22-17)10-6-4-3-5-7-10/h3-9,19H,1-2H3 NZOUUYOSKJFMKB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID015464 CID_6443900 Scuterivulactone D scuterivulactone d CID_6443900 ZINC000033956066 O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC[C@H]([C@]([C@]2(C)[C@H](C[C@]1(C)O)OC(=O)c1ccccc1)(C)O)O O=COCC=C5)/C=C/[C@]C)[C@H]CC[C@H][C@][C@]6C)[C@H]C[C@]%10C)O)))OC=O)cccccc6))))))))))C)O))O InChI=1S/C27H34O7/c1-24(13-12-17-14-22(29)33-16-17)19-10-11-20(28)27(4,32)26(19,3)21(15-25(24,2)31)34-23(30)18-8-6-5-7-9-18/h5-9,12-14,19-21,28,31-32H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27+/m1/s1 OLMPIDWZCBHRNQ-VBCSIWJFSA-N CC1CCC(CCC2CCC(CC(C)C3CCCCC3)C3CCCCC23)C1 OC1CC(CCC2CCC(OC(O)C3CCCCC3)C3CCCCC23)CO1 O=C1C=C(C=CC2CCC(OC(=O)c3ccccc3)C3CCCCC23)CO1 C/C=C/C1=CC(=O)OC1;CO;cC(=O)OC IMPPAT3_PHYID015465 CID_5322078 4'-Hydroxywogonin 5,7,2'-trihydroxy-8-methoxyflavone|Flavone, 5,7,4'-trihydroxy-8-methoxy CID_5322078 CHEMBL245712 ZINC000005998555 SCHEMBL738981 MolPort-035-705-972 COc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O COccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 OEZZJTAJYYSQKM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID015466 CID_14135335 Chrysin-7-O-glucuronide chrysin-7-o-glucuronide CID_14135335 ZINC000031161007 SCHEMBL21695684 MolPort-001-741-950 OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 IDRSJGHHZXBATQ-ZFORQUDYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID015467 CID_5281674 Norwogonin norwogonin|Norwogonin CID_5281674 CHEMBL485250 CHEBI:7642 ZINC000005934539 70U0WT21IB SCHEMBL760431 MolPort-004-960-042 Oc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1 OcccO)ccc6O))occc6=O)))cccccc6 InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H ZFKKRRMUPBBYRS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID015468 CID_13889019 5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone (.+-.)-5,2'-dihydroxy-7,8,6'-trimethoxyflavanone|Flavanone,5,2' -dihydroxy-7,8,6'-trimethoxy CID_13889019 COc1cccc(c1C1CC(=O)c2c(O1)c(OC)c(cc2O)OC)O COcccccc6CCC=O)ccO6)cOC))ccc6O)))OC))))))))))O InChI=1S/C18H18O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-6,8,13,19,21H,7H2,1-3H3 VMQDQHXQQHJNDD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID015469 CAS_149048-09-9 (.+-.)-5,2'-Dihydroxy-6,7,6'-trimethoxyflavonone (.+-.)-5,2'-dihydroxy-6,7,6'-trimethoxyflavonone COc1cc2OC(CC(=O)c2c(c1OC)O)c1c(O)cccc1OC COcccOCCC=O)c6cc%10OC)))O)))))ccO)cccc6OC InChI=1S/C18H18O7/c1-22-11-6-4-5-9(19)15(11)12-7-10(20)16-13(25-12)8-14(23-2)18(24-3)17(16)21/h4-6,8,12,19,21H,7H2,1-3H3 WPODUALBMMDCED-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID015470 CID_44257628 Chrysin 7-glucuronide chrysin 7-glucuronide|chrysin-7-glucuronide CID_44257628 OC(=O)C1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)C([C@H]([C@@H]1O)O)O OC=O)CO[C@@H]OcccO)ccc6)occc6=O)))cccccc6))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18?,19?,21+/m0/s1 IDRSJGHHZXBATQ-ZAJNMQHRSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;cO[C@@H](C)OC;cO;coc;c=O;CO IMPPAT3_PHYID015471 CID_102056204 Jodrellin T jodrellin t|Jodrellin T CID_102056204 ZINC000255261548 C/C=C(/C(=O)O[C@@H]1[C@H]2O[C@@H]([C@@]3([C@H]1[C@@](C)([C@@H]1C[C@@H]4[C@H](O1)OC=C4)[C@H](C)C[C@@H]3OC(=O)C)[C@@]1(C2)OC1)OC(=O)C)\C C/C=C/C=O)O[C@@H][C@H]O[C@@H][C@@][C@H]6[C@@]C)[C@@H]C[C@@H][C@H]O5)OC=C5)))))))[C@H]C)C[C@@H]6OC=O)C))))))))[C@@]C6)OC3))))OC=O)C)))))))))\C InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1 QSTDMNRGSLDDJV-ZWDVYROGSA-N C1CC2CC(C3CCCC45CCC(CC34)CC53CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CC3CC4(CO4)C2(C1)CO3 C1=CC2CC(C3CCCC45COC(CC34)CC53CO3)OC2O1 C/C=C(\C)C(=O)OC;CC(=O)O[C@H](C)OC;CO[C@H]1CC=CO1;CC(=O)OC;C[C@@]1(C)CO1 IMPPAT3_PHYID015472 CID_44558986 Scutegalin B scutegalin b|Scutegalin B CID_44558986 CHEMBL452746 ZINC000044307558 C/C=C(/C(=O)O[C@H]1O[C@@H]2C[C@H]3[C@@]1([C@@H](OC(=O)C)[C@H](O)[C@H]([C@]3(C)CC[C@H]1CCO[C@H]1O)C)[C@@]1(C2)OC1)\C C/C=C/C=O)O[C@H]O[C@@H]C[C@H][C@@]6[C@@H]OC=O)C)))[C@H]O)[C@H][C@]6C)CC[C@H]CCO[C@H]5O)))))))))C))))[C@@]C6)OC3)))))))))))\C InChI=1S/C27H40O9/c1-6-14(2)22(30)36-24-27-19(11-18(35-24)12-26(27)13-33-26)25(5,9-7-17-8-10-32-23(17)31)15(3)20(29)21(27)34-16(4)28/h6,15,17-21,23-24,29,31H,7-13H2,1-5H3/b14-6+/t15-,17+,18-,19-,20-,21+,23-,24-,25+,26+,27+/m1/s1 YBXJRCICJBWNDE-XSBFJPEBSA-N C1CCC(CCC2CCCC34CCC(CC23)CC42CC2)C1 C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3 C1CC(CCC2CCOC2)C2CC3CC4(CO4)C2(C1)CO3 C[C@@]1(C)CO1;C/C=C(\C)C(=O)O[C@H](C)OC;CC(=O)OC;CO;CO[C@@H](O)C IMPPAT3_PHYID015473 CID_42608113 Dihydronorwogonin dihydronorwogonin CID_42608113 Oc1cc(O)c2c(c1O)OC(CC2=O)c1ccccc1 OcccO)ccc6O))OCCC6=O)))cccccc6 InChI=1S/C15H12O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-6,12,16,18-19H,7H2 DWNSJXRFYCRZQD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID015474 CID_44258406 Baicalein 7-rhamnoside baicalein-7-beta-l-rhamnoside CID_44258406 OC1[C@@H](OC([C@@H]([C@@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 OC[C@@H]OC[C@@H][C@@H]6O))O))C)))Occcoccc=O)c6cc%10O))O)))))cccccc6 InChI=1S/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3/t9?,16-,19-,20?,21-/m0/s1 KIJPCEZNJSGANY-QQIFUZDSSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015475 CID_6442421 Galericulin galericulin CID_6442421 C/C=C(/C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@](C31CO3)(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]2(C)C1O[C@H]2[C@@H](C1)C=CO2)C)\C C/C=C/C=O)O[C@H][C@H]O)C[C@H][C@@]C6CO3)))COC=O)C))))[C@@H]OC=O)C)))C[C@H][C@]6C)CO[C@H][C@@H]C5)C=CO5))))))))C)))))))))))\C InChI=1S/C29H40O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h7-9,16,19-24,26,32H,10-14H2,1-6H3/b15-7+/t16-,19-,20-,21-,22?,23+,24+,26+,27+,28+,29?/m1/s1 SFXGUONTLJEXHK-FFIDEYKUSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 C/C=C(\C)C(=O)OC;CO;CC1(C)CO1;COC(C)=O;CC(=O)OC;CO[C@H]1CC=CO1 IMPPAT3_PHYID015476 CID_15599878 Clovanediol clovanediol CID_15599878 CHEMBL465622 ZINC000004476636 3813SSB4ES MolPort-035-706-181 O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C O[C@H]CC[C@H][C@@]5CC[C@H][C@]C6)C)CC8)))O))))))C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1 BWXJQHJHGMZLBT-OEMOEHNSSA-N C1CC2CCC3CCCC3(C1)C2 C1CC2CCC3CCCC3(C1)C2 C1CC2CCC3CCCC3(C1)C2 CO IMPPAT3_PHYID015477 CID_644120 (-)-9,10-Dihydrojasmonic acid 3-oxo-2-pentylcyclopentaneacetic acid|9,10-dihydrojasmonic acid CID_644120 CHEBI:18473 ZINC000003978811 SCHEMBL5940628 CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O CCCCC[C@@H][C@H]CCC5=O))))CC=O)O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1 PQEYTAGBXNEUQL-NXEZZACHSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 CC(=O)C;CC(=O)O IMPPAT3_PHYID015478 CID_10055345 3-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carb securidaside|Securidaside CID_10055345 CHEMBL510627 ZINC000085508887 OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-/m0/s1 HFXNSSUZFCOFIY-XOHMQVQDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)C=C4CCC23)CO1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=CC)C;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID015479 CID_44257298 Oroboside oroboside|Oroboside CID_44257298 OCC1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6)occc6=O))cccccc6)O))O))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15?,18-,19+,20?,21-/m1/s1 WJHSRFQBVYHKKL-VVWFOWEGSA-N CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID015480 CID_5318644 Cacticin cacticin CID_5318644 CHEMBL516621 CHEBI:75751 ZINC000031156122 12KOU8P94F MolPort-005-944-632 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1 CQLRUIIRRZYHHS-UVHBULKNSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID015481 CID_101289771 (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) (E)-2-methylbut-2-enoate vaginatin|Vaginatin CID_101289771 C/C=C(/C(=O)OC1C=C(C)CCC2(C1(C)C(=O)CC2C(C)C)O)\C C/C=C/C=O)OCC=CC)CCCC7C)C=O)CC5CC)C))))))O)))))))))\C InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7+ IVSKJBHOJBAMEK-VGOFMYFVSA-N CC1CCC2CCCCCC12 OC1CCC2CCCCCC12 O=C1CCC2CCC=CCC12 C/C=C(\C)C(=O)OC;CC=C(C)C;CC(=O)C;CO IMPPAT3_PHYID015482 CID_668079 (S,Z)-8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 2-methylbut-2-enoate selinidin|Selinidin CID_668079 ZINC000000028038 C/C=C(\C(=O)O[C@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C C/C=C\C=O)O[C@H]CccOC6C)C)))cccc6oc=O)cc6))))))))))))))/C InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 RRHCDWLSHIIIIT-GHAIFCDISA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 C/C=C(/C)C(=O)OC;cOC;coc;c=O IMPPAT3_PHYID015483 CID_12299857 Vaginidin vaginidin CID_12299857 ZINC000014826979 CC(CC(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C CCCC=O)O[C@@H]ccO[C@@H]5CO)C)C))))cccc6oc=O)cc6))))))))))))))C InChI=1S/C19H22O6/c1-10(2)9-14(21)25-17-15-12(23-18(17)19(3,4)22)7-5-11-6-8-13(20)24-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18+/m1/s1 VKTNFVWVAQYYBV-MSOLQXFVSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCO3 CC(=O)OC;cOC;CO;coc;c=O IMPPAT3_PHYID015484 CID_12305191 Selinone selinone|archangelone CID_12305191 CC(=CCOc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O)C CC=CCOcccccc6))CCC=O)ccO6)cccc6O)))O)))))))))))))))C InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3 GYSDUVRPSWKYDJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cOC;cC(=O)C;cO IMPPAT3_PHYID015485 CHEMSPIDER_8198602 Isopteryxin Isopteryxin C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C C/C=C/C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 XGPBRZDOJDLKOT-CCGSVPMNSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)CCCO3 C/C=C(\C)C(=O)OC;CC(=O)OC;cOC;coc;c=O IMPPAT3_PHYID015486 CID_14845386 ((4aS,8S,8aR)-8-Isopropyl-5-methyl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol 4,9-muuroladien-15-ol CID_14845386 OCC1=CC2C(CC1)C(=CCC2C(C)C)C OCC=CCCCC6))C=CCC6CC)C)))))C InChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8,10,13-16H,5-7,9H2,1-3H3 DFIKBBWSGFHYMP-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CO;CC=C(C)C IMPPAT3_PHYID015487 CAS_146368-38-9 Anacarduflavanone anacarduflavanone COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(OC)c(c(c1)c1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccc2c(c1)OCO2)O)OC COcccO[C@@H]CC=O)c6cc%10)O)))))cccOC))ccc6)ccOC))cccc6O[C@@H]CC6=O)))cccccc6)OCO5))))))))))))O))))))OC InChI=1S/C35H30O12/c1-40-18-10-20(36)32-21(37)12-26(46-29(32)11-18)17-7-19(34(43-4)30(9-17)42-3)31-28(41-2)14-23(39)33-22(38)13-25(47-35(31)33)16-5-6-24-27(8-16)45-15-44-24/h5-11,14,25-26,36,39H,12-13,15H2,1-4H3/t25-,26-/m0/s1 ONKQPAHVZHQPKC-UIOOFZCWSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCC6CCCC6C5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCC6OCOC6C5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c3OC(c3ccc5c(c3)OCO5)CC4=O)c2)Oc2ccccc21 cOC;cC(=O)C;c1cOCO1;cO IMPPAT3_PHYID015488 CID_102275257 Nallaflavanone nallaflavanone|nallaflavone CID_102275257 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(OC)c(c(c1)c1c(OC)cc(c2c1O[C@@H](CC2=O)c1cc(OC)c(c(c1)OC)O)O)OC COcccO[C@@H]CC=O)c6cc%10)O)))))cccOC))ccc6)ccOC))cccc6O[C@@H]CC6=O)))cccOC))ccc6)OC)))O)))))))))O))))))OC InChI=1S/C36H34O13/c1-42-18-11-20(37)32-21(38)13-24(48-27(32)12-18)16-7-19(35(47-6)30(10-16)46-5)31-26(43-2)15-23(40)33-22(39)14-25(49-36(31)33)17-8-28(44-3)34(41)29(9-17)45-4/h7-12,15,24-25,37,40-41H,13-14H2,1-6H3/t24-,25-/m0/s1 OJXPWYGYJZANPU-DQEYMECFSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID015489 CID_101326873 Galluflavanone galluflavanone|Galluflavanone CID_101326873 ZINC000085797528 Oc1ccc2c(c1)O[C@@H](CC2=O)c1cc(O)c(c(c1)c1c(O)ccc2c1O[C@@H](CC2=O)c1cc(O)c(c(c1)O)O)O Occcccc6)O[C@@H]CC6=O)))cccO)ccc6)ccO)cccc6O[C@@H]CC6=O)))cccO)ccc6)O))O))))))))))))))O InChI=1S/C30H22O11/c31-14-1-2-15-19(33)10-24(40-26(15)9-14)12-5-17(28(38)21(35)6-12)27-18(32)4-3-16-20(34)11-25(41-30(16)27)13-7-22(36)29(39)23(37)8-13/h1-9,24-25,31-32,35-39H,10-11H2/t24-,25-/m0/s1 IDDFUPQGTOMEGV-DQEYMECFSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID015490 CAS_90332-23-3 Jeediflavanone jeediflavanone Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)c1c(O)cc(c2c1OC(CC2=O)c1ccc(c(c1)O)O)O)O OcccOCCC=O)c6cc%10)O)))))cccccc6)ccO)cccc6OCCC6=O)))cccccc6)O))O)))))))))O))))))O InChI=1S/C30H22O11/c31-14-7-19(35)28-22(38)10-24(40-26(28)8-14)12-1-3-16(32)15(5-12)27-20(36)9-21(37)29-23(39)11-25(41-30(27)29)13-2-4-17(33)18(34)6-13/h1-9,24-25,31-37H,10-11H2 YWCXKQORQZJRJW-UHFFFAOYSA-N CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID015491 CID_11398788 oboflavanone B semecarpus biflavanone b CID_11398788 CHEMBL504055 ZINC000042807233 CCOC(=O)CCC[C@@H]1C[C@H]2C[C@](O1)(/C=C/c1ccccc1)Oc1c2c(O)c2c(c1)O[C@H](CC2=O)c1ccccc1 CCOC=O)CCC[C@@H]C[C@H]C[C@]O6)/C=C/cccccc6))))))))Occ6cO)ccc6)O[C@H]CC6=O)))cccccc6 InChI=1S/C34H34O7/c1-2-38-30(36)15-9-14-25-18-24-21-34(40-25,17-16-22-10-5-3-6-11-22)41-29-20-28-32(33(37)31(24)29)26(35)19-27(39-28)23-12-7-4-8-13-23/h3-8,10-13,16-17,20,24-25,27,37H,2,9,14-15,18-19,21H2,1H3/b17-16+/t24-,25+,27+,34-/m0/s1 PBUGPZVNGOXMPZ-IOLYBBLISA-N CC1CC(C2CCCCC2)CC2CC3CC4(CCC5CCCCC5)CCCC(C4)C3CC12 OC1CC(C2CCCCC2)OC2CC3OC4(CCC5CCCCC5)CC(CCO4)C3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)C1CCOC(C=Cc2ccccc2)(C1)O3 cC(=O)C;COC(C)=O;c/C=C/[C@@](C)(Oc)OC;cO;cOC IMPPAT3_PHYID015492 CID_11702450 5-(8,11-Pentadecadienyl)-1,3-benzenediol 1-pentadeca-delta-dienyl-2,3-dihydroxybenzene CID_11702450 CHEMBL459604 ZINC000031157863 SCHEMBL9475761 MolPort-005-944-663 CCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O CCC/C=C\C/C=C\CCCCCCCcccO)ccc6)O InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7- UFMJCOLGRWKUKO-UTOQUPLUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;cO IMPPAT3_PHYID015493 CID_5363853 Renardine renardine|Renardine CID_5363853 SCHEMBL17389220 C/C=C\1/CC(C)C(C)(O)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C C/C=C/CCC)CC)O)C=O)OCC=CCNCCCOC/%16=O)))C8=O)))))C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6- HPDHKHMHQGCNPE-GFIWHYBVSA-N CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C CC1CCCC(O)OCC2CCNCCC(OC1O)C2O C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C(=O)C;CN(C)C IMPPAT3_PHYID015494 CID_101607172 1-Acetylerivanin 1-acetylerivanin CID_101607172 ZINC000169672615 CC(=O)O[C@H]1C[C@@H](O)C(=C)[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2OC(=O)[C@H]1C CC=O)O[C@H]C[C@@H]O)C=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)[C@H]5C InChI=1S/C17H24O5/c1-8-11-5-6-17(4)13(21-10(3)18)7-12(19)9(2)14(17)15(11)22-16(8)20/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11-,12+,13-,14+,15-,17-/m0/s1 SLOXZTURMQKWSH-FWUMSREZSA-N CC1CC2CCC3CCCC(C)C3C2C1 CC1CCCC2CCC3CC(O)OC3C12 C=C1CCCC2CCC3CC(=O)OC3C12 CC(=O)OC;CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID015495 CID_119200 4-(1-Chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione jaconine CID_119200 CC(C1(O)CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3)Cl CCCO)CCC)CC)O)C=O)OCC=CCNC5COC%15=O)))CC5)))))))))))))))Cl InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3 CKPJPJSVQMEGBC-UHFFFAOYSA-N CC1CCCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 CO;COC(=O)C;CC=C(C)C;CN(C)C;CCl IMPPAT3_PHYID015496 CID_10932811 Platyphyllide platyphyllide|Platyphyllide CID_10932811 ZINC000014659786 CC(=C)[C@H]1CCc2c3[C@@H]1OC(=O)c3ccc2 CC=C)[C@H]CCcc[C@@H]6OC=O)c5ccc9 InChI=1S/C14H14O2/c1-8(2)10-7-6-9-4-3-5-11-12(9)13(10)16-14(11)15/h3-5,10,13H,1,6-7H2,2H3/t10-,13-/m1/s1 HPRUINVTECPGHJ-ZWNOBZJWSA-N CC1CC2CCCC3CCCC1C32 OC1OC2CCCC3CCCC1C32 O=C1OC2CCCc3cccc1c32 C=C(C)C;cC(=O)OC IMPPAT3_PHYID015497 CID_27282456 3-Methoxypyridine-4-carboxylate 3-methoxyisonicotinic acid CID_27282456 COc1cnccc1C(=O)[O-] COccnccc6C=O)[O-] InChI=1S/C7H7NO3/c1-11-6-4-8-3-2-5(6)7(9)10/h2-4H,1H3,(H,9,10)/p-1 BPFAUAVGNNFDID-UHFFFAOYSA-M C1CCCCC1 C1CCNCC1 c1ccncc1 cOC;cnc;cC(=O)[O-] IMPPAT3_PHYID015498 CID_5281743 Retrorsine Retrorsine|retrorsine CID_5281743 CHEMBL496894 CHEBI:8822 ZINC000096551165 XJ86XWL8IY SCHEMBL133058 MolPort-002-526-408 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C/C[C@@H]C)[C@]O)CO))C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 BCJMNZRQJAVDLD-CQRYIUNCSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID015499 CID_6432513 Mikanecine dihydroretronecine CID_6432513 OC[C@H]1CCN2C1[C@H](O)CC2 OC[C@H]CCNC5[C@H]O)CC5 InChI=1S/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8?/m1/s1 QWOXSTGOGUNUGF-GCJDJSOWSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1CC2CCCN2C1 CO;CN(C)C IMPPAT3_PHYID015500 CID_90479014 Unii-J6aya4cofq hygrophylline CID_90479014 J6AYA4COFQ C/C=C/1\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@@H]([C@H]1O)C)(C)O C/C=C\C=O)O[C@@H]CCN[C@@H]5[C@H]CC5))COC=O)[C@][C@@H][C@H]\%15O))C))C)O InChI=1S/C18H27NO6/c1-4-12-15(20)10(2)18(3,23)17(22)24-9-11-5-7-19-8-6-13(14(11)19)25-16(12)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/b12-4-/t10-,11-,13-,14-,15-,18-/m1/s1 FAFYHPIEFKLDSP-BBHGGYQYSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2CCN3CCC(OC1=O)C23 C/C=C(/C)C(=O)OC;CN(C)C;COC(=O)C;CO IMPPAT3_PHYID015501 CID_185716 Isoline isoline|Isoline CID_185716 ZINC000031502631 CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 CC[C@@]O)C[C@@H]C)[C@]C)OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5 InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1 IYLGZMTXKJYONK-ACLXAEORSA-N CC1CCCCC(C)CC2CCC3CCC(CC1)C32 OC1CCCCC(O)OC2CCN3CCC(CO1)C23 O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 CO;CC(=O)OC;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID015502 CID_6440904 (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid retronecic acid CID_6440904 C/C=C(\C(=O)O)/C[C@H]([C@@](C(=O)O)(CO)O)C C/C=C\C=O)O))/C[C@H][C@@]C=O)O))CO))O))C InChI=1S/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1 WGBRYLLSVMNVMD-KZQRQWSDSA-N C/C=C(/C)C(=O)O;CC(=O)O;CO IMPPAT3_PHYID015503 CID_279070 Swazine swazine|Swazine CID_279070 CHEMBL1988972 O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O O=COCCCNC5C=CC5))COC=O)CCCC%15=C))C))OC3)))C)O InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3 WRPOYLQBTYIKSB-UHFFFAOYSA-N CC1CCC2CCC3CCC(CC(C)C(C)CC4(CC4)C1)C23 CC1CC2(CO2)CC(O)OCC2CCN3CCC(OC1O)C23 C=C1CC2(CO2)CC(=O)OCC2=CCN3CCC(OC1=O)C23 C=C(C)C(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CC1(C)CO1;CO IMPPAT3_PHYID015504 CID_6504360 (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione spartioidine|Spartioidine CID_6504360 CHEMBL1591009 CHEBI:136405 ZINC000004042314 MolPort-002-516-490 C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 C/C=C\CC=C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC\%15=O)))CC5 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1 FCEVNJIUIMLVML-ARDNGTNNSA-N CC1CCC2CCC3CCC(CC(C)C(C)CC(C)C1)C23 CC1CC(O)OCC2CCN3CCC(OC(O)C(C)C1)C23 C=C1CC(=C)C(=O)OC2CCN3CC=C(COC(=O)C1)C23 C/C=C(\C)C(=O)OC;C=C(C)C;CO;COC(=O)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID015505 CID_442764 Senecivernine senecivernine CID_442764 CHEMBL3349185 CHEBI:9109 F02OSN86GE C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O C=CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H][C@H]%15C))C))C)O InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 FLUOSFVUPTUYEX-QHOAOGIMSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 C=C(C)C(=O)OC;CN(C)C;CC=C(C)C;COC(=O)C;CO IMPPAT3_PHYID015506 CID_6912281 Neoplatyphylline neoplatyphylline CID_6912281 ZINC000005132690 MolPort-039-338-352 C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2 C/C=C\C[C@@H]C)[C@@]C)O)C=O)OC[C@@H][C@@H][C@H]OC\%12=O)))CCN5CC8 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m1/s1 BTHCJHQOYFUIMG-CDQUAFCBSA-N CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 C=C1CCCC(=O)OCC2CCN3CCC(OC1=O)C23 C/C=C(\C)C(=O)OC;CO;COC(=O)C;CN(C)C IMPPAT3_PHYID015507 CID_5367677 cis-3-Hexenyl heptanoate (z)-3-hexenyl heptanoate CID_5367677 SCHEMBL14157058 CCCCCCC(=O)OCC/C=C\CC CCCCCCC=O)OCC/C=C\CC InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/b8-6- KBBLMMCEHYHHIW-VURMDHGXSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID015508 CID_16668 1-Methoxynaphthalene 1-methoxynaphthalene CID_16668 ZINC000001686999 DG2EOL57LF SCHEMBL151449 MolPort-003-926-806 COc1cccc2c1cccc2 COcccccc6cccc6 InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3 NQMUGNMMFTYOHK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC IMPPAT3_PHYID015509 CID_14375937 1,3,8-Trihydroxy-2-methylanthracene-9,10-dione 1,3,8-trihydroxy-2-methylanthraquinone CID_14375937 Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)C)O Occcccc6C=O)ccC6=O))cccc6O))C))O InChI=1S/C15H10O5/c1-6-10(17)5-8-12(13(6)18)15(20)11-7(14(8)19)3-2-4-9(11)16/h2-5,16-18H,1H3 DKBPRYNCMDJTRD-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015510 CID_9960512 Kaempferol 3-gentiobioside kaempferl-3-gentiobioside|kaempferol-3-gentiobioside CID_9960512 CHEBI:136785 ZINC000095669885 MolPort-001-742-275 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 BITPRCODIALMOV-DEFKTLOSSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015511 CID_46173829 Sennoside C sennoside c|Sennoside C|sennoside c CID_46173829 CHEBI:80734 ZINC000169722601 UQ166P8802 MolPort-023-220-757 OCc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OCcccO)ccc6)[C@H][C@@H]cccccc6C=O)cc%10cccc6O)))C=O)O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 ZFWOUNNKSHIAFK-RDAFFBQNSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO;cC(=O)c;cC(=O)O;cO[C@@H](C)OC IMPPAT3_PHYID015512 CID_5320384 Palmidin A palmidin a CID_5320384 RF802M0XYX OCc1cc(O)c2c(c1)C(c1c(C2=O)c(O)ccc1)C1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O OCcccO)ccc6)CccC6=O))cO)ccc6))))))CcccC)ccc6C=O)cc%10ccO)cc6O)))))))))O InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3 DJTVMANCSQLMCX-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 CO;cO;cC(=O)c IMPPAT3_PHYID015513 CID_127355 1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one aloe-emodin dianthrone diglucoside|aloe-emodin dianthrone-diglycoside CID_127355 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cc(CO)cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)ccC6CcccCO))ccc6C=O)cc%10cccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O))))))))cccc6O)))CO))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27?,28?,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1 SRMDEPOHSPJLPJ-ZVZSMHEHSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cC(=O)c;cO IMPPAT3_PHYID015514 CID_122839 Sennidin A sennidin|Sennidin CID_122839 CHEMBL227796 Oc1cccc2c1C(=O)c1c(C2C2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O Occcccc6C=O)ccC6Ccccccc6C=O)cc%10cccc6O)))C=O)O))))))))O))))))))cccc6O)))C=O)O InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40) JPMRHWLJLNKRTJ-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 cO;cC(=O)O;cC(=O)c IMPPAT3_PHYID015515 CID_54676854 Rhein-8-glucoside calcium salt gluco-rhein|glucorhein CID_54676854 CHEBI:172683 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c2c1C(=O)c1cc(cc(c1C2=O)[O-])C(=O)O)[O-].[Ca+2] OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6C=O)cccccc6C%10=O)))[O-])))C=O)O))))))))[O-].[Ca+2] InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/q;+2/p-2/t11-,16-,18+,19-,20+;/m1./s1 XXVBCAMVOFYHJP-WJGQHNSASA-L CC1C2CCCCC2C(C)C2C(C3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(C3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c1cccc2C1CCCCO1 CO;[Ca+2];COC;cC(=O)c;c[O-];cC(=O)O IMPPAT3_PHYID015516 CID_157631 Tinnevellin glucoside tinnevellin glucoside|Tinnevellin glucoside CID_157631 ZINC000006070477 MolPort-005-945-084 OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)cc(c(c3O)C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6)cccc6O))C=O)C)))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1 FEZDDTIDMGTSLT-CZNQJBLBSA-N C1CCC(CC2CCC3CCCCC3C2)CC1 C1CCC(OC2CCC3CCCCC3C2)OC1 c1ccc2cc(OC3CCCCO3)ccc2c1 CO;cO[C@@H](C)OC;cOC;cO;cC(C)=O IMPPAT3_PHYID015517 CID_99649 Emodin-8-glucoside emodin 8-glucoside|emodin glucoside CID_99649 CHEMBL464360 CHEBI:4783 ZINC000004098672 YY0Q8Q1T3H SCHEMBL4740021 MolPort-019-937-427 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 HSWIRQIYASIOBE-JNHRPPPUSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 CO;cO[C@@H](C)OC;cO;cC(=O)c IMPPAT3_PHYID015518 CID_122840 Aloe emodin anthrone aloe-emodin anthrone CID_122840 CHEMBL415019 CHEBI:80709 ZINC000001636652 J1GP8V92MP SCHEMBL12774916 OCc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O OCcccCcccccc6C=O)c%10cc%14)O)))))O InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2 AVZIASIVCYCZND-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2CC2CCCCC21 O=C1c2ccccc2Cc2ccccc21 CO;cC(=O)c;cO IMPPAT3_PHYID015519 CID_656822 Sennoside sennoside|sennoside g CID_656822 CHEBI:34974 SCHEMBL11140501 OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6C=O)ccC6Ccccccc6C=O)cc%10cccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O)))C=O)O)))))))cccc6O)))C=O)O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-JLDSCGAUSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21 CO;cO[C@@H](C)OC;cC(=O)c;cO;cC(=O)O IMPPAT3_PHYID015520 CID_3083633 Fallacinol fallacinol|Fallacinol CID_3083633 CHEBI:144153 SCHEMBL16225969 OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC OCcccO)ccc6)C=O)ccC6=O))cO)ccc6)OC InChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3 WJXSYUJKJSOJOG-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 CO;cO;cC(=O)c;cOC IMPPAT3_PHYID015521 CID_10446798 1(2H)-Anthracenone, 3,4-dihydro-3,8,9-trihydroxy-6-methoxy-3-methyl- torosachrysone|Torosachrysone CID_10446798 SCHEMBL16227140 COc1cc2cc3CC(C)(O)CC(=O)c3c(c2c(c1)O)O COcccccCCC)O)CC=O)c6cc%10cc%14)O)))O InChI=1S/C16H16O5/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)13(8)15(19)14(9)12(18)7-16/h3-5,17,19-20H,6-7H2,1-2H3 BFMIUBHJKFRWIV-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3CC12 OC1CCCC2CC3CCCCC3CC12 O=C1CCCc2cc3ccccc3cc21 cOC;CO;cC(=O)C;cO IMPPAT3_PHYID015522 CID_11757663 Floribundone 1 floribundone 1|Floribundone 1 CID_11757663 ZINC000085763068 MolPort-039-141-991 COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1c1c(OC)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O)O COcccC=O)cccC)ccc6C=O)c%10cc%14ccOC))cccc6C=O)cccC)ccc6C%10=O)))O)))))))))O))))))O)))))O InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3 BJHQTGSKKZLDSE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12 O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID015523 CID_44259578 Rhamnetin 3-galactosyl-(1->4)-galactoside rhamnetin 3-galactosyl (1->4) galactoside CID_44259578 OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)C(C([C@H]1O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O)O)O OCCO[C@@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))CC[C@H]6O[C@@H]OCCO))[C@H]C[C@H]6O))O))O)))))))O))O InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(19(17)35)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,20?,21?,22-,23?,25+,27+,28+/m1/s1 LSPBTBSEMHJXDA-OXXUSNHYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC;CO[C@@H](OC)C IMPPAT3_PHYID015524 CID_44259579 Rhamnetin 3-galactosyl-(1->6)-galactoside rhamnetin 3-galactosyl(1->6) galactoside CID_44259579 OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)OC)c3ccc(c(c3)O)O)C(C([C@H]2O)O)O)C([C@H]([C@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6)O))O))))))))CC[C@H]6O))O))O)))))))C[C@H][C@H]6O))O))O InChI=1S/C28H32O17/c1-40-10-5-13(32)17-14(6-10)42-25(9-2-3-11(30)12(31)4-9)26(20(17)35)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21-,22?,23?,24?,27+,28-/m0/s1 VVNAVFMRGMPHSJ-ZBGOPSEXSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID015525 CID_6737485 [1,1'-Bianthracene]-9,9',10,10'-tetrone bianthraquinone CID_6737485 ZINC000012275402 SCHEMBL5010110 O=C1c2c(cccc2C(=O)c2c1cccc2)c1cccc2c1C(=O)c1ccccc1C2=O O=Ccccccc6C=O)cc%10cccc6)))))))))))cccccc6C=O)cccccc6C%10=O InChI=1S/C28H14O4/c29-25-17-7-1-3-9-19(17)27(31)23-15(11-5-13-21(23)25)16-12-6-14-22-24(16)28(32)20-10-4-2-8-18(20)26(22)30/h1-14H SZKSKYDUWNZBPR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1CCCC2C1CCCC2C(C)C3CCCCC3C(C)C21 OC1C2CCCCC2C(O)C2C1CCCC2C1CCCC2C(O)C3CCCCC3C(O)C21 O=C1c2ccccc2C(=O)c2c1cccc2-c1cccc2c1C(=O)c1ccccc1C2=O cC(=O)c IMPPAT3_PHYID015526 CID_44259415 Tamarixetin 3-rutinoside-7-rhamnoside tamarixetin-3-rutinoside-7-rhamnoside CID_44259415 COc1ccc(cc1O)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O COcccccc6O)))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))))O InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-16(47-3)14(35)6-12/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25-,26?,27?,28?,29?,32+,33-,34-/m0/s1 ODKLFPBKAZKEOV-OBAONMSMSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO;coc;cO[C@@H](C)OC;CO;c=O;CO[C@@H](C)OC IMPPAT3_PHYID015527 CID_44259370 Isorhamnetin 3-rutinoside-7-rhamnoside rutinoside-7-rhamnoside of isorhamnetin CID_44259370 COc1cc(ccc1O)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O COcccccc6O))))cocccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)c%10O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))))O InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-14(35)16(6-12)47-3/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25-,26?,27?,28?,29?,32+,33-,34-/m0/s1 VXNWHRNUCPQFIN-OBAONMSMSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO;coc;cO[C@@H](C)OC;CO;c=O;CO[C@@H](C)OC IMPPAT3_PHYID015528 CID_5487339 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one kaempferol-3-o-galactorhamnoside CID_5487339 ZINC000195807402 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1 OHOBPOYHROOXEI-SRIOWEGGSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015529 CID_101691100 Sengulone sengulone|Sengulone CID_101691100 ZINC000085856838 COC1=CC(=O)c2c(C1=O)c(c1c(OC)cc3c(c1O)C(=O)c1c(C3=O)cc(cc1O)C)c1c(c2O)c(O)cc(c1)C COC=CC=O)ccC6=O))cccOC))cccc6O))C=O)ccC6=O))cccc6O)))C)))))))))))ccc6O))cO)ccc6)C InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)31(39)25-18(35)10-20(42-4)29(37)27(25)23(13)26-19(41-3)9-15-24(32(26)40)30(38)22-14(28(15)36)6-12(2)8-17(22)34/h5-10,33-34,39-40H,1-4H3 CSNMBHGRIJRLJQ-UHFFFAOYSA-N CC1CCC(C)C2C1CC1CCCCC1C2C1CCC2C(C)C3CCCCC3C(C)C2C1 OC1CCC(O)C2C1CC1CCCCC1C2C1CCC2C(O)C3CCCCC3C(O)C2C1 O=C1c2ccccc2C(=O)c2cc(-c3c4c(cc5ccccc35)C(=O)C=CC4=O)ccc21 COC1=CC(=O)ccC1=O;cO;cOC;cC(=O)c IMPPAT3_PHYID015530 CID_14375938 1,3,8-Trihydroxy-6-methoxy-2-methylanthraquinone 1,3,8 trihydroxy-6-methoxy-2-methylanthraquinone|1,3,8-trihydroxy-6-methoxy-2-methylanthraquinone CID_14375938 ZINC000014760919 COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C COcccO)ccc6)C=O)ccC6=O))cO)ccc6)O))C InChI=1S/C16H12O6/c1-6-10(17)5-9-13(14(6)19)16(21)12-8(15(9)20)3-7(22-2)4-11(12)18/h3-5,17-19H,1-2H3 MTBJNAQFBNXUII-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015531 CID_5488587 4H-1-Benzopyran-4-one, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- cassiglucin CID_5488587 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(19(35)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18+,20+,21-,22-,23-,25-,27+,28+/m1/s1 YFTRUHDULQIREQ-JHAQKXAFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC;CO[C@@H](C)OC IMPPAT3_PHYID015532 CID_155011 Aurantio-obtusin aurantio-obtusin|aurantiobtusin|aurantioobtusin|aurantio-obtusin CID_155011 CHEMBL461288 CHEBI:37386 ZINC000006070307 SCHEMBL3189231 MolPort-039-052-281 COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC COcccccc6O))C)))C=O)ccC6=O))cO)ccc6)O))OC InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 RNXZPKOEJUFJON-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015533 CID_164146 Cassiaside cassiaside CID_164146 CHEBI:168433 ZINC000006069586 MolPort-027-836-937 OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c2c(c3)oc(cc2=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6cO)ccc6)occc6=O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1 SBVZTBIAKFTNIJ-CZNQJBLBSA-N CC1CCCC2CC3CCCC(CC4CCCCC4)C3CC12 OC1CCOC2CC3CCCC(OC4CCCCO4)C3CC12 O=c1ccoc2cc3cccc(OC4CCCCO4)c3cc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID015534 CID_155381 Chrysoobtusin chryso-obtusin|chrysoobtusin CID_155381 CHEMBL461085 CHEBI:81263 ZINC000006070309 SCHEMBL16226057 MolPort-027-836-468 COc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cc(c(c1OC)O)C COccOC))cccc6OC)))C=O)ccC6=O))cccc6OC)))O))C InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 ZMDXTRSTKHTSCE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID015535 CID_155380 Obtusin obtusin|Obtusin CID_155380 CHEMBL511524 CHEBI:80881 ZINC000006070308 SCHEMBL16226754 MolPort-027-836-469 COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C COccOC))cccc6O))C=O)ccC6=O))cccc6OC)))O))C InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 CFLNHFUPWNRWJA-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015536 CID_72537 Rubrofusarin rubrafusarin|rubrofusarin|Rubrofusarin CID_72537 CHEMBL475086 CHEBI:8908 533T23P5CF SCHEMBL486101 COc1cc2cc3oc(C)cc(=O)c3c(c2c(c1)O)O COcccccocC)cc=O)c6cc%10cc%14)O)))O InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3 FPNKCZKRICBAKG-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3CC12 OC1CCOC2CC3CCCCC3CC12 O=c1ccoc2cc3ccccc3cc12 cOC;coc;c=O;cO IMPPAT3_PHYID015537 CID_5321980 Toralactone toralactone|Toralactone CID_5321980 CHEMBL4457748 CHEBI:78029 COc1cc2cc3cc(C)oc(=O)c3c(c2c(c1)O)O COcccccccC)oc=O)c6cc%10cc%14)O)))O InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3 WEHXAEGTVPWKDY-UHFFFAOYSA-N CC1CCCC2CC3CCCCC3CC12 OC1OCCC2CC3CCCCC3CC21 O=c1occc2cc3ccccc3cc12 cOC;coc;c=O;cO IMPPAT3_PHYID015538 CID_627638 Cassialactone cassialactone|cassia-lactone|cassia-lactone CID_627638 COc1cc2cc3CC(C)(O)COC(=O)c3c(c2c(c1)O)O COcccccCCC)O)COC=O)c7cc%11cc%15)O)))O InChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3 SOTIRKODYDVBCJ-UHFFFAOYSA-N CC1CCCCC2CC3CCCCC3CC12 OC1OCCCC2CC3CCCCC3CC21 O=C1OCCCc2cc3ccccc3cc21 cOC;CO;cC(=O)OC;cO IMPPAT3_PHYID015539 CID_13650 3-Hydroxycoumarin 3-hydroxycoumarin|hydroxycoumarin CID_13650 CHEMBL150372 CHEBI:113542 ZINC000000336205 RQX0CMD9PN SCHEMBL76090 MolPort-001-770-794 O=c1oc2ccccc2cc1O O=cocccccc6cc%10O InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H MJKVTPMWOKAVMS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc;cO IMPPAT3_PHYID015540 CID_157661 1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene- isotoralactone|Isotoralactone CID_157661 ZINC000006017938 COc1cc2cc3CC(=C)OC(=O)c3c(c2c(c1)O)O COcccccCC=C)OC=O)c6cc%10cc%14)O)))O InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3 GEZBDPPVXYFNMG-UHFFFAOYSA-N CC1CC(C)C2CC3CCCCC3CC2C1 CC1CC2CC3CCCCC3CC2C(O)O1 C=C1Cc2cc3ccccc3cc2C(=O)O1 cOC;cC(=O)OC(=C)C;cO IMPPAT3_PHYID015541 CID_3083575 Obtusifolin obtusifolin|Obtusifolin CID_3083575 CHEMBL448400 CHEBI:80880 ZINC000014814114 SCHEMBL3171011 MolPort-039-339-211 COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)ccc1 COcccccc6O))C)))C=O)ccC6=O))cO)ccc6 InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3 NYRXUBDGDSRBGB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015542 CID_131751404 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone 1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthraquinone CID_131751404 CHEBI:174452 ZINC000014647381 COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)c(O)c(c(c1)O)C COccOC))cccc6O))C=O)ccC6=O))cO)ccc6)O))C InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3 RMPPFTPDOBBBQE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015543 CID_97560 Helminthosporin helminthosporin|Helminthosporin CID_97560 ZINC000004963674 MCD0C88HYI SCHEMBL9170655 Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1O CcccO)ccc6)C=O)ccC6=O))cO)ccc6O InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3 YOOXNSPYGCZLAX-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015544 CID_442761 Obtusifolin 2-glucoside gluco-obtusifolin|glucoobtusifolin CID_442761 CHEMBL517625 CHEBI:7716 ZINC000004098692 OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccC)cccc6OC)))C=O)ccC6=O))cccc6O))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1 JMDQOFZFOJHOMU-UJPYTVAASA-N CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 CO;cO[C@@H](C)OC;cOC;cC(=O)c;cO IMPPAT3_PHYID015545 CID_10151 Islandicin islandicin|Islandicin CID_10151 CHEMBL477724 CHEBI:80733 ZINC000005212248 VVJ2ULR2M5 SCHEMBL9172900 Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O OccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3 FHFHNVHRVKQQHN-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015546 CID_44259820 Jaceidin 7-rhamnoside jaceidin-7-rhamnoside|jaceidin 7-rhamnoside CID_44259820 COc1c(O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)OC)O)OC COccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6)OC)))O))))))OC InChI=1S/C24H26O12/c1-9-16(26)19(29)20(30)24(34-9)36-14-8-13-15(17(27)22(14)32-3)18(28)23(33-4)21(35-13)10-5-6-11(25)12(7-10)31-2/h5-9,16,19-20,24-27,29-30H,1-4H3/t9?,16-,19-,20?,24-/m0/s1 YZUPYJKFJGOCCI-GGPSYJJVSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 cOC;cO;cO[C@@H](C)OC;CO;c=O;coc IMPPAT3_PHYID015547 CID_12444971 1,4,5-Trihydroxy-2-methoxy-7-methylanthracene-9,10-dione xanthorin|Xanthorin|xanthorin CID_12444971 CHEBI:144252 ZINC000014760819 MolPort-035-705-749 COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)cc(c1)C COcccO)ccc6O))C=O)ccC6=O))cO)ccc6)C InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)12-9(18)5-10(22-2)15(20)13(12)14(7)19/h3-5,17-18,20H,1-2H3 GLLRIXZGBQOFLM-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015548 CID_90474067 Germichrysone germichrysone|Germichrysone CID_90474067 ZINC000015256018 O[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)cc(c1)C O[C@H]CC=O)ccC6)cccc6O))cO)ccc6)C InChI=1S/C15H14O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-4,10,16-17,19H,5-6H2,1H3/t10-/m1/s1 JNQGXIWEBUFDSA-SNVBAGLBSA-N CC1CCCC2CC3CCCCC3CC12 OC1CCCC2CC3CCCCC3CC12 O=C1CCCc2cc3ccccc3cc21 CO;cC(=O)C;cO IMPPAT3_PHYID015549 CHEMSPIDER_10391693 Occidentalol I Occidentalol I COc1cc(O)c2c(c1)c(c1c3C[C@](C)(O)CC(=O)c3c(c3c1cc(OC)c(c3O)C)O)c1c(c2O)C(=O)C[C@@](C1)(C)O COcccO)ccc6)cccC[C@]C)O)CC=O)c6ccc%10ccOC))cc6O))C))))))O)))))))))ccc6O))C=O)C[C@@]C6)C)O InChI=1S/C33H32O10/c1-13-22(43-5)8-16-24(18-10-33(3,41)12-21(36)27(18)31(39)28(16)29(13)37)23-15-6-14(42-4)7-19(34)25(15)30(38)26-17(23)9-32(2,40)11-20(26)35/h6-8,34,37-41H,9-12H2,1-5H3/t32-,33-/m0/s1 FCZJCQLLGYBZJZ-LQJZCPKCSA-N CC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(C)CCCC21 OC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(O)CCCC21 O=C1CCCc2c1cc1ccccc1c2-c1c2c(cc3ccccc13)C(=O)CCC2 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID015550 CID_14285099 Occidentalol II occidentalol ii|Occidentalol II CID_14285099 COc1cc(O)c2c(c1)c(c1c3CC(C)(O)CC(=O)c3c(c3c1cc(OC)cc3O)O)c1c(c2O)C(=O)CC(C1)(C)O COcccO)ccc6)cccCCC)O)CC=O)c6ccc%10ccOC))cc6O)))))))O)))))))))ccc6O))C=O)CCC6)C)O InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3 NYURKVQAEBXAOF-UHFFFAOYSA-N CC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(C)CCCC21 OC1CCCC2C1CC1CCCCC1C2C1C2CCCCC2CC2C(O)CCCC21 O=C1CCCc2c1cc1ccccc1c2-c1c2c(cc3ccccc13)C(=O)CCC2 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID015551 CID_5377796 Pinselin pinselin|Pinselin|pinselin (cassiollin) CID_5377796 CHEMBL4064859 CHEBI:68229 65E7H52E97 COC(=O)c1c(O)ccc2c1c(=O)c1c(o2)cc(cc1O)C COC=O)ccO)cccc6c=O)cco6)cccc6O)))C InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3 TWQNCGDOHUNFFU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID015552 CID_8083 Morpholine morpholine CID_8083 CHEMBL276518 CHEBI:34856 ZINC000001699948 8B2ZCK305O SCHEMBL986 MolPort-000-871-528 C1CNCCO1 CCNCCO6 InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2 YNAVUWVOSKDBBP-UHFFFAOYSA-N C1CCCCC1 C1COCCN1 C1COCCN1 CNC;COC IMPPAT3_PHYID015553 CID_129861792 1,7-Dihydroxy-5-methoxycarbonyl-3-methylxanthone 1,7 dihydroxy-5-methoxycarbonyl-3-methylxanthone CID_129861792 ZINC000238744640 COC(=O)c1cc(O)cc2c1oc1cc(C)cc(c1c2=O)O COC=O)cccO)ccc6occcC)ccc6c%10=O)))O InChI=1S/C16H12O6/c1-7-3-11(18)13-12(4-7)22-15-9(14(13)19)5-8(17)6-10(15)16(20)21-2/h3-6,17-18H,1-2H3 FMNORJDMOXUEDR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cC(=O)OC;cO;coc;c=O IMPPAT3_PHYID015554 CID_76295 1,4,5-Trihydroxyanthraquinone 1,4,5-trihydroxyanthraquinone|1,4,5-trihydroxyanthraquinone CID_76295 CHEMBL363594 CHEBI:37490 ZINC000004783234 SCHEMBL3198327 Oc1cccc2c1C(=O)c1c(C2=O)c(O)ccc1O Occcccc6C=O)ccC6=O))cO)ccc6O InChI=1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H PRKNCOCERFKSLP-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015555 CID_102439234 Potassium chelidonate potassium chelidonate CID_102439234 [O-]C(=O)c1oc(cc(=O)c1)C(=O)[O-].[K+].[K+] [O-]C=O)coccc=O)c6)))C=O)[O-].[K+].[K+] InChI=1S/C7H4O6.2K/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;;/h1-2H,(H,9,10)(H,11,12);;/q;2*+1/p-2 NUWJHVONJMHIKQ-UHFFFAOYSA-L CC1CCCCC1 OC1CCOCC1 O=c1ccocc1 cC(=O)[O-];coc;c=O;[K+] IMPPAT3_PHYID015556 CID_8512 1-Hydroxyanthraquinone α-hydroxy anthraquinone CID_8512 CHEMBL501834 CHEBI:28877 ZINC000003875850 LFU129OE9H SCHEMBL145303 MolPort-002-132-411 Oc1cccc2c1C(=O)c1ccccc1C2=O Occcccc6C=O)cccccc6C%10=O InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H BTLXPCBPYBNQNR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015557 CID_129847945 2'-Hydroxygenistein 8-C-glucoside 2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone|2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone (2-hydroxygenistein-8-c-glucoside)|2'-hydroxygenistein 8-c glucoside CID_129847945 OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1O)O)O OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6O)))O))))))))))O InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1 HXZMIYTWLNHLCX-CFVFPOCXSA-N CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 CO;COC;cO;coc;c=O IMPPAT3_PHYID015558 CID_12302507 Cassiamin A cassiamin a CID_12302507 CHEMBL460263 ZINC000044362085 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cccc1O OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))ccC)cccc6O))C=O)ccC6=O))cccc6O InChI=1S/C30H18O9/c1-10-6-14-23(29(38)21-13(25(14)34)4-3-5-17(21)32)27(36)19(10)20-11(2)7-15-24(28(20)37)30(39)22-16(26(15)35)8-12(31)9-18(22)33/h3-9,31-33,36-37H,1-2H3 UECHIQHWRMWQKC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(C3CCC4C(C)C5CCCCC5C(C)C4C3)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCC4C(O)C5CCCCC5C(O)C4C3)CCC12 O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 cO;cC(=O)c IMPPAT3_PHYID015559 CID_3080731 Barakol barakol CID_3080731 CHEMBL2164954 Oc1cc2OC(=CC3(c2c(c1)C=C(O3)C)O)C OcccOC=CCc6cc%10)C=CO6)C)))))O)))C InChI=1S/C13H12O4/c1-7-3-9-4-10(14)5-11-12(9)13(15,17-7)6-8(2)16-11/h3-6,14-15H,1-2H3 LVPNMZHEDIKUFK-UHFFFAOYSA-N C1CC2CCCC3CCCC(C1)C23 C1CC2CCOC3CCOC(C1)C23 C1=CC2OC=Cc3cccc(c32)O1 cO;CC1=CC2(O)OC(C)=Ccc2cO1 IMPPAT3_PHYID015560 CID_10414857 Cassiamin B cassiamin b CID_10414857 CHEMBL460264 ZINC000044362090 Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))ccC)cccc6O))C=O)ccC6=O))cccc6O)))O InChI=1S/C30H18O10/c1-9-3-13-23(29(39)21-15(25(13)35)5-11(31)7-17(21)33)27(37)19(9)20-10(2)4-14-24(28(20)38)30(40)22-16(26(14)36)6-12(32)8-18(22)34/h3-8,31-34,37-38H,1-2H3 QEKGDEDMAJJRRM-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(C3CCC4C(C)C5CCCCC5C(C)C4C3)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCC4C(O)C5CCCCC5C(O)C4C3)CCC12 O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 cO;cC(=O)c IMPPAT3_PHYID015561 CID_442728 Cassiamin C cassiamin c CID_442728 CHEMBL516967 CHEBI:3455 ZINC000004098654 Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(C3=O)cccc1O)O)C(=O)c1c(C2=O)cccc1O Ccccccc6ccC)cccc6O))C=O)ccC6=O))cccc6O))))))))))))))O))C=O)ccC6=O))cccc6O InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3 VUPMYTWJSPRETC-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CC(C3CCC4C(C)C5CCCCC5C(C)C4C3)CCC12 OC1C2CCCCC2C(O)C2CC(C3CCC4C(O)C5CCCCC5C(O)C4C3)CCC12 O=C1c2ccccc2C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 cC(=O)c;cO IMPPAT3_PHYID015562 CID_252690 2-Methylchromone 2-me-chromone|2-methylchromone CID_252690 CHEMBL175591 ZINC000000162896 SCHEMBL123427 MolPort-001-798-160 Cc1cc(=O)c2c(o1)cccc2 Cccc=O)cco6)cccc6 InChI=1S/C10H8O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3 PXPNSQMWVPLERM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 c=O;coc IMPPAT3_PHYID015563 CID_5359163 Siamine siamine|Siamine CID_5359163 O0P6RV2UTU SCHEMBL4955161 Oc1cc(O)c2c(c1)cc([nH]c2=O)C OcccO)ccc6)cc[nH]c6=O)))C InChI=1S/C10H9NO3/c1-5-2-6-3-7(12)4-8(13)9(6)10(14)11-5/h2-4,12-13H,1H3,(H,11,14) RDYSDCWZHHUGIB-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCCC2CCCCC21 O=c1[nH]ccc2ccccc12 cO;c[nH]c;c=O IMPPAT3_PHYID015564 CID_10438171 1-Tetracontanol tetracontanol|Tetracontanol CID_10438171 2E8PJ1V04W SCHEMBL868659 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C40H82O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41/h41H,2-40H2,1H3 UZSAQAWEIQNGJT-UHFFFAOYSA-N CO IMPPAT3_PHYID015565 CID_14429408 Anhydrobarakol anhydrobarakol CID_14429408 CHEMBL457050 Cc1oc2cc(C)oc3c2c(c1)cc(=O)c3 CcocccC)occ6cc%10)cc=O)c6 InChI=1S/C13H10O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h3-6H,1-2H3 XMBHPPIZLUISDL-UHFFFAOYSA-N CC1CC2CCCC3CCCC(C1)C32 OC1CC2CCOC3CCOC(C1)C23 O=c1cc2ccoc3ccoc(c1)c23 coc;c=O IMPPAT3_PHYID015566 CID_5319500 Cassiachromone cassiachromone CID_5319500 CHEMBL457049 CHEBI:168073 ZINC000012153650 SCHEMBL6925761 MolPort-001-741-973 CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)C CC=O)CcccO)ccc6c=O)cco6)C InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 YMCXDPKFRCHLPK-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CC(C)=O;cO;c=O;coc IMPPAT3_PHYID015567 CID_91664814 1,3,5,8-Tetrahydroxy-2-methylanthracene-9,10-dione 1,3,5,8-tetrahydroxy-2-methylanthraquinone CID_91664814 ZINC000014760877 Oc1cc2c(c(c1C)O)C(=O)c1c(C2=O)c(O)ccc1O Occcccc6C))O))C=O)ccC6=O))cO)ccc6O InChI=1S/C15H10O6/c1-5-9(18)4-6-10(13(5)19)15(21)12-8(17)3-2-7(16)11(12)14(6)20/h2-4,16-19H,1H3 PPPZPUPPGQRSKR-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015568 CID_86108904 1,3-Dihydroxy-5,7,8-trimethoxy-2-methylanthraquinone 1,3 dihydroxy-5,7,8-trimethoxy-2-methylanthraquinone|1,3-dihydroxy-5,7,8-trimethoxy-2-methylanthraquinone|1,3-dihydroxy-5,7,8-trimethoxy-2-methyl anthraquinone CID_86108904 ZINC000014647519 COc1c(OC)cc(c2c1C(=O)c1c(C2=O)cc(c(c1O)C)O)OC COccOC))cccc6C=O)ccC6=O))cccc6O))C))O))))))))OC InChI=1S/C18H16O7/c1-7-9(19)5-8-12(15(7)20)17(22)14-13(16(8)21)10(23-2)6-11(24-3)18(14)25-4/h5-6,19-20H,1-4H3 NDOBLXUMYKEAGT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID015569 CID_11131324 1,2,6-Trihydroxy-7,8-dimethoxy-3-methylanthracene-9,10-dione 1,2,6-trihydroxy-7,8-dimethoxy-3-methyl anthraquinone|1,2,6-trihydroxy-7, 8-dimethoxy-3-methylanthraquinone|1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthraquinone CID_11131324 CHEMBL479128 ZINC000014647419 SCHEMBL16226540 COc1c2c(cc(c1OC)O)C(=O)c1c(C2=O)c(O)c(c(c1)C)O COcccccc6OC)))O)))C=O)ccC6=O))cO)ccc6)C))O InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3 VRTPFKPLZCEFKF-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID015570 CID_44259378 Isorhamnetin 5-glucoside isorhamnetin -5-glucoside CID_44259378 CCC1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)OC)O)O)C([C@H]([C@@H]1O)O)O CCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)OC)))O))))))O))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-3-12-17(26)19(28)21(30)23(33-12)34-15-8-10(24)7-14-16(15)18(27)20(29)22(32-14)9-4-5-11(25)13(6-9)31-2/h4-8,12,17,19,21,23-26,28-30H,3H2,1-2H3/t12?,17-,19+,21?,23+/m1/s1 KOMHZTUOBVVDPX-JDVMTWNBSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc;cOC IMPPAT3_PHYID015571 CID_6788 Didecyl phthalate didecyl phthalate|Didecyl phthalate CID_6788 CHEMBL3182119 CHEBI:34676 ZINC000008437757 FI5FBN947Z SCHEMBL49699 MolPort-003-931-150 CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC CCCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCCC InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3 PGIBJVOPLXHHGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID015572 CID_14104336 2,3,4,6-Tetra-O-methyl-D-galactose 2,3,4,6-tetra-o-methyl-d-galactose CID_14104336 ZINC000143314771 4V31Q6VRI3 SCHEMBL5411330 COC[C@H]([C@@H]([C@@H]([C@H](C=O)OC)OC)OC)O COC[C@H][C@@H][C@@H][C@H]C=O))OC)))OC)))OC)))O InChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8+,9+,10-/m1/s1 LMWNQPUYOLOJQP-XFWSIPNHSA-N COC;CC=O;CO IMPPAT3_PHYID015573 CAS_54944-38-6 Chrysophanol-1-beta-gentiobioside chrysophanol-1-beta-gentiobioside OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc4c3C(=O)c3c(C4=O)cccc3O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6C=O)ccC6=O))cccc6O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 FKODDFZWQVWOAW-ONMHTNRHSA-N CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cC(=O)c;cO IMPPAT3_PHYID015574 CID_5321977 Torachrysone torachrysone CID_5321977 CHEMBL2204398 CHEBI:81265 ZINC000013307187 SCHEMBL932035 MolPort-028-599-891 COc1cc(O)c2c(c1)cc(c(c2O)C(=O)C)C COcccO)ccc6)cccc6O))C=O)C)))C InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 BIJOPUWEMBBDEG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cOC;cO;cC(C)=O IMPPAT3_PHYID015575 CID_12548 7-Hydroxyemodin 2-hydroxyemodin|alaternin CID_12548 S6J25O71RB Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O CcccO)ccc6)C=O)ccC6=O))cO)ccc6)O))O InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3 OWKHJRBCPBBUGG-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID015576 CID_67030 Anthraquinone-2-carboxylic acid anthraquinone-2-carboxylic acid|anthraquinone-2-carboxylic acid CID_67030 CHEMBL455581 ZINC000003896824 SCHEMBL123492 MolPort-000-628-316 O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O O=Ccccccc6C=O)cc%10cccc6))))))))))C=O)O InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19) ASDLSKCKYGVMAI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC(=O)c;cC(=O)O IMPPAT3_PHYID015577 CID_135453893 Norrubrofusarin Norrubrofusarin|nor-rubrofusarin|norrubrofusarin CID_135453893 Molport-051-822-560 O=c1cc(O)c2c(c1)cc1c(c2O)c(O)cc(o1)C O=cccO)ccc6)cccc6O))cO)cco6)C InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3 ZJCMSTGEFBOMJO-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2CC3CCCOC3CC2C1 O=c1ccc2cc3cccoc3cc2c1 c=O;cO;coc IMPPAT3_PHYID015578 CID_503732 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone torachrysone gentiobioside CID_503732 ZINC000137891655 COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C COcccO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)cccc6O))C=O)C)))C InChI=1S/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-/m1/s1 XCIHPNCERQKEMU-IFEXPISBSA-N C1CCC(CCC2CCCC(CC3CCCC4CCCCC43)C2)CC1 C1CCC(OCC2CCCC(OC3CCCC4CCCCC43)O2)OC1 c1ccc2c(OC3CCCC(COC4CCCCO4)O3)cccc2c1 cOC;cO;cC(C)=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID015579 CID_13093581 Gentiobioside gentiobioside CID_13093581 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13-/m1/s1 ZQPVHVKWCGZNDW-NVYKSAHZSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID015580 CID_189098 Tetraglucoside tetraglucoside CID_189098 ZINC000097943174 SCHEMBL9143273 MolPort-019-996-867 OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H][C@H][C@@H][C@H]C=O))O))O))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))O InChI=1S/C24H42O21/c25-1-6(29)11(31)20(7(30)2-26)44-24-19(39)16(36)21(9(4-28)42-24)45-23-18(38)15(35)13(33)10(43-23)5-40-22-17(37)14(34)12(32)8(3-27)41-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21+,22-,23+,24+/m0/s1 HDKHYSDETIRMHM-CDGFVBQXSA-N C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCCOC3)O2)OC1 C1CCC(OCC2CCCC(OC3CCCOC3)O2)OC1 CO;CC=O;CO[C@H](C)OC IMPPAT3_PHYID015581 CID_978 4-Aminobenzoic acid p-aminobenzoic acid CID_978 CHEMBL542 CHEBI:30753 ZINC000000000920 TL2TJE8QTX SCHEMBL8249 MolPort-001-783-929 OC(=O)c1ccc(cc1)N OC=O)cccccc6))N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cN IMPPAT3_PHYID015582 CID_443019 Sesamolinol (+)-sesamolinol|sesamolinol|Sesamolinol CID_443019 CHEBI:9127 COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COcccccc6O))))O[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 OJVGWDJIYBTWDS-AFHBHXEDSA-N C1CCC(CC2CCC3C2CCC3C2CCC3CCCC3C2)CC1 C1CCC(OC2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(OC2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;cO;cO[C@H](C)OC;COC;c1cOCO1 IMPPAT3_PHYID015583 CID_13889681 Decaffeoyl-acteoside Decaffeoyl acteoside CID_13889681 OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1O)OC1OC(C)C(C(C1O)O)O)O OCCOCOCCcccccc6)O))O))))))))CCC6O))OCOCC)CCC6O))O))O)))))))O InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3 DORPKYRPJIIARM-UHFFFAOYSA-N C1CCC(CCCC2CCCC(CC3CCCCC3)C2)CC1 C1CCC(CCOC2CC(OC3CCCCO3)CCO2)CC1 c1ccc(CCOC2CC(OC3CCCCO3)CCO2)cc1 CO;COC(OC)C;cO;COC(C)OC IMPPAT3_PHYID015584 CID_101688189 Cistanoside F cistanoside f CID_101688189 ZINC000238750855 OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O OC[C@H][C@H][C@@H][C@H]C=O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)O))O))))))))))O InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1 KARNWFDIYRKBOE-BHSPTIPFSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCOC1CCCCO1 O=C(C=Cc1ccccc1)OCCOC1CCCCO1 CO;cO;CC=O;CO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID015585 CID_94672 Sesaminol sesaminol CID_94672 CHEBI:145778 SCHEMBL12600772 Oc1cc2OCOc2cc1[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 OcccOCOc5cc9[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1 KQRXQIPRDKVZPW-ISZNXKAUSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 cO;c1cOCO1;COC IMPPAT3_PHYID015586 CID_25797 2,5-Diethylpyrazine 2,5-diethylpyrazine|2,5-diethylpyrazine CID_25797 ZINC000002019768 SCHEMBL830188 CCc1ncc(nc1)CC CCcnccnc6))CC InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 WAVOLMBVDCRBGR-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cnc IMPPAT3_PHYID015587 CID_6075631 4-(5-Methyl-2-furyl)-3-buten-2-one 4-(5-methyl-2-furyl)-3-buten-2-one CID_6075631 CHEMBL1496532 ZINC000000259259 SCHEMBL14793134 MolPort-001-782-157 CC(=O)/C=C/c1ccc(o1)C CC=O)/C=C/cccco5)C InChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+ FKNBELIGEMXLJS-HWKANZROSA-N C1CCCC1 C1CCOC1 c1ccoc1 c/C=C/C(C)=O;coc IMPPAT3_PHYID015588 CID_10523159 (+)-Episesaminone (+)-episesaminone CID_10523159 ZINC000014435830 OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 OC[C@@H][C@H]OC[C@@H]5C=O)cccccc6)OCO5))))))))))))cccccc6)OCO5 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14-,20+/m0/s1 RZIWMSJDPYUACC-PJSUUKDQSA-N CC(C1CCC2CCCC2C1)C1CCC(C2CCC3CCCC3C2)C1 OC(C1COC(C2CCC3OCOC3C2)C1)C1CCC2OCOC2C1 O=C(c1ccc2c(c1)OCO2)C1COC(c2ccc3c(c2)OCO3)C1 CO;COC;cC(C)=O;c1cOCO1 IMPPAT3_PHYID015589 CID_182278 Kobusin (+)-kobusin|kobusin|Kobusin CID_182278 CHEMBL462822 CHEBI:133905 CUR4HUP6JQ SCHEMBL17999860 MolPort-001-741-594 COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1 AWOGQCSIVCQXBT-VUEDXXQZSA-N C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 cOC;COC;c1cOCO1 IMPPAT3_PHYID015590 CID_18314639 2-(4-Methylpent-3-en-1-yl)-1,4-dihydroanthracene-9,10-dione 2-(4-methyl-pent-3-enyl)-anthraquinone CID_18314639 CHEMBL52618 SCHEMBL6061199 CC(=CCCC1=CCC2=C(C1)C(=O)c1c(C2=O)cccc1)C CC=CCCC=CCC=CC6)C=O)ccC6=O))cccc6)))))))))))))))C InChI=1S/C20H20O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10H,5,7,11-12H2,1-2H3 PIABOMSCKRXHJL-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1C2=C(CC=CC2)C(=O)c2ccccc21 CC=C(C)C;CC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID015591 CID_441430 Sesamose sesamose CID_441430 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@]([C@H]([C@@H]3O)O)(CO)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 LAOVEVDFIVNYLQ-QDQSDLQTSA-N C1CCC(CCC2CCCC(CCC3CCC(CC4CCCCC4)C3)C2)CC1 C1CCC(OCC2CCCC(OCC3CCC(OC4CCCCO4)O3)O2)OC1 C1CCC(OCC2CCCC(OCC3CCC(OC4CCCCO4)O3)O2)OC1 CO;CO[C@H](C)OC;C[C@](O[C@H](C)OC)(C)OC IMPPAT3_PHYID015592 CID_72577875 Sesaminol glucoside sesaminol glucosides CID_72577875 OCC1OC(Oc2cc3OCOc3cc2C2OCC3C2COC3c2ccc3c(c2)OCO3)C(C(C1O)O)O OCCOCOcccOCOc5cc9COCCC5COC5cccccc6)OCO5))))))))))))))))))))))))))CCC6O))O))O InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2 HVDZWQPYIXKSCL-UHFFFAOYSA-N C1CCC(CC2CC3CCCC3CC2C2CCC3C(C4CCC5CCCC5C4)CCC32)CC1 C1CCC(OC2CC3OCOC3CC2C2OCC3C2COC3C2CCC3OCOC3C2)OC1 c1cc2c(cc1C1OCC3C(c4cc5c(cc4OC4CCCCO4)OCO5)OCC13)OCO2 CO;cOC(C)OC;c1cOCO1;COC IMPPAT3_PHYID015593 CID_8029 Furan furan CID_8029 CHEMBL278980 CHEBI:35559 ZINC000002041074 UC0XV6A8N9 SCHEMBL315 MolPort-001-779-783 c1ccco1 cccco5 InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H YLQBMQCUIZJEEH-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID015594 CID_22952976 1-Methyldithio-2-propanone 1-methyldithio-2-propanone CID_22952976 513B7U71D6 SCHEMBL5134497 CSSCC(=O)C CSSCC=O)C InChI=1S/C4H8OS2/c1-4(5)3-7-6-2/h3H2,1-2H3 YEJCGTMYOCNYLT-UHFFFAOYSA-N CSSC;CC(C)=O IMPPAT3_PHYID015595 CID_129650615 5-Methyl-5-pentacosanol grandiflorol CID_129650615 CCCCCCCCCCCCCCCCCCCCC(CCCC)(O)C CCCCCCCCCCCCCCCCCCCCCCCCC))))O)C InChI=1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3 ARDDYMQZJBTFEB-UHFFFAOYSA-N CO IMPPAT3_PHYID015596 CID_6325460 Kaempferol 3,7-diglucoside kaempferol 3,7-diglucoside CID_6325460 CHEMBL2206209 CHEBI:133224 ZINC000028542301 1SL009I82F MolPort-047-585-520 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 XFFQVRFGLSBFON-DEFKTLOSSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID015597 CID_45360303 Lablaboside A lablaboside a CID_45360303 OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)25(20-55)71-45/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68) VLPIKCMVDFDYQR-UHFFFAOYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;CC(=O)O;CC=C(C)C;COC(OC(C)=O)C;COC(C)OC IMPPAT3_PHYID015598 CID_11095026 2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid beta-cyclolavendulic acid|Cyclolavandulic acid, beta- CID_11095026 ZINC000014822357 SCHEMBL11356273 MolPort-039-060-935 CC1=C(CCC(C1)(C)C)C(=O)O CC=CCCCC6)C)C))))C=O)O InChI=1S/C10H16O2/c1-7-6-10(2,3)5-4-8(7)9(11)12/h4-6H2,1-3H3,(H,11,12) YTWWEINCKYNWLW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(C(=O)O)C)C IMPPAT3_PHYID015599 CID_11105552 2,4,4-Trimethylcyclohexene-1-carbaldehyde Cyclolavandulal, beta-|beta-cyclolavandulal CID_11105552 SCHEMBL16076083 O=CC1=C(C)CC(CC1)(C)C O=CC=CC)CCCC6))C)C InChI=1S/C10H16O/c1-8-6-10(2,3)5-4-9(8)7-11/h7H,4-6H2,1-3H3 OHCMANJUZNNOQW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(C=O)C)C IMPPAT3_PHYID015600 CID_102239811 Indosterol indosterol|3β-hydroxy-5α-stigmasta-9(11),22(23)-diene(indosterol)|3β-hydroxy-5α-stigmasta-9(11),22(23)-diene(indosterol) CID_102239811 ZINC000255253656 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,24+,25-,26+,28+,29-/m1/s1 OJFVQALEVDJRGR-BQRFSDEXSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCCC2C1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID015601 CID_5316871 5,7-Dimethoxy-8-(2-oxo-3-methylbutyl)coumarin isosibiricin|Isosibiricin CID_5316871 CHEMBL3426662 ZINC000014618096 COc1cc(OC)c2c(c1CC(=O)C(C)C)oc(=O)cc2 COcccOC))ccc6CC=O)CC)C)))))oc=O)cc6 InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3 ISXFUPHLGNGMIC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC(C)=O;coc;c=O IMPPAT3_PHYID015602 CID_12772888 Sesebrin sesebrin|Sesebrin CID_12772888 COc1cc(OCC=C(C)C)c2c(c1CC1OC1(C)C)oc(=O)cc2 COcccOCC=CC)C)))))ccc6CCOC3C)C))))))oc=O)cc6 InChI=1S/C20H24O5/c1-12(2)8-9-23-16-11-15(22-5)14(10-17-20(3,4)25-17)19-13(16)6-7-18(21)24-19/h6-8,11,17H,9-10H2,1-5H3 BRUAGUVBIBZDRG-UHFFFAOYSA-N CC1CCC2CCCC(CC3CC3)C2C1 OC1CCC2CCCC(CC3CO3)C2O1 O=c1ccc2cccc(CC3CO3)c2o1 cOC;CC=C(C)C;CC1OC1(C)C;coc;c=O IMPPAT3_PHYID015603 CID_12772889 Sesebrinol sesebrinol|Sesebrinol CID_12772889 COc1cc(OCC=C(C)C)c2c(c1CC(C(O)(C)C)O)oc(=O)cc2 COcccOCC=CC)C)))))ccc6CCCO)C)C))O))))oc=O)cc6 InChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14(10-17(21)20(3,4)23)19-13(16)6-7-18(22)26-19/h6-8,11,17,21,23H,9-10H2,1-5H3 UNAHBFVKPGDHSP-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC=C(C)C;CO;coc;c=O IMPPAT3_PHYID015604 CID_12315487 Sesibiricin sesibiricin|Sesibiricin CID_12315487 ZINC000015114989 COc1cc(OCC=C(C)C)c2c(c1CC=C(C)C)oc(=O)cc2 COcccOCC=CC)C)))))ccc6CC=CC)C)))))oc=O)cc6 InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3 CHXXLEUCXDMIPM-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;CC=C(C)C;coc;c=O IMPPAT3_PHYID015605 CID_14354986 Tricin arabinoside setaricin|Setaricin CID_14354986 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)OC1OCC(C(C1O)O)O COcccccc6O))OC))))ccc=O)cco6)cccc6O)))OCOCCCC6O))O))O InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3 MJMGQZTXKNKYCG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC;cO;c=O;coc;cOC(C)OC IMPPAT3_PHYID015606 CHEMSPIDER_30777235 Setarin Setarin CC(=C)Oc1cc(=O)oc2c1cccc2 CC=C)Occc=O)occ6cccc6 InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3 UUTFFHNHMRSARV-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC(=C)C;c=O;coc IMPPAT3_PHYID015607 CID_101626006 Setariol setariol|Setariol|setariol (4,14, 24-destrimethyl-7(8), 20(21)-diencycloeuphordane-3α, 14α, 26-triol) CID_101626006 OCC(CCCC(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13C2=CC[C@@H]2[C@]3(C1)CC[C@H](C2)O)O)C OCCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@]C6=CC[C@@H][C@]6C7)CC[C@H]C6)O)))))))))))))O)))))))))C InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18?,20-,21+,22+,24+,25+,26-,27+/m0/s1 LHQZNTIWWWUEJH-CYXACVBLSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1=C2C3CCCC3CCC23CC32CCCCC2C1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID015608 CID_44258273 Tricin 7-rutinoside tricin 7-rutinoside|tricin-7-rutinoside CID_44258273 CHEBI:168402 COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O)O)O COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10?,19?,21-,23+,24-,25-,26?,27?,28+,29+/m0/s1 XQKBGHNKHIYCQA-DMYIILCWSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 cOC;CO;cO;c=O;coc;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID015609 CID_44258166 Scoparin 2''-O-glucoside "scoparin-2”-o-glucoside|scoparin-2''-o-glucoside|scoparin-2""-o-glucoside" CID_44258166 OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6)OC)))O)))))))))O InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3/t16?,17?,20-,21-,22+,23+,24?,26+,27?,28+/m1/s1 CUIBWAIUPCYNQR-VSMPNEPYSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;c=O;COC;CO[C@@H](C)OC;cOC;cO;coc IMPPAT3_PHYID015610 CID_44258158 Scoparin 2''-O-xyloside scoparin-2''-o-xyloside|scoparin and its 2''-o-xyloside CID_44258158 OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6)OC)))O)))))))))O InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17?,20+,21-,22+,23?,25+,26?,27+/m1/s1 ZMXRYFUILUMXHH-HUIFHICCSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 CO;COC;cOC;CO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID015611 CID_108085 Sapintoxin A sapintoxin a|Sapintoxin A CID_108085 CHEMBL503534 ZINC000042802890 OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@H]C%12)C=O)C=C5)C)))))O))C))OC=O)cccccc6NC))))))))))))C)C InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1 KBSBUGUKMIUBEE-WQYXQGCUSA-N CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 CO;cNC;CC(=CC)C;CC(=O)OC;CC1=CCCC1=O;cC(=O)OC IMPPAT3_PHYID015612 CID_157762 Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester sapintoxin b|Sapintoxin B CID_157762 CHEMBL504966 ZINC000042835071 OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@H][C@@H]%12O))C=O)C=C5)C)))))O))C))OC=O)cccccc6NC))))))))))))C)C InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 CUWDQBAYWDKQOB-WUTJDDJVSA-N CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 CO;CC(=CC)C;cNC;CC(=O)OC;CC1=CCCC1=O;cC(=O)OC IMPPAT3_PHYID015613 CID_157367 Sapintoxin C sapintoxin c|Sapintoxin C CID_157367 CHEMBL505667 ZINC000042835494 CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3[C@@H](C(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)O)C CNcccccc6C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5[C@@H]C=C[C@H]%10[C@H][C@]%14OC=O)C)))C3C)C))))))C))O))))C InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 KESIQXYRXFIECZ-UNEHIJSCSA-N CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 cNC;CO;cC(=O)OC;CC1=CCCC1=O;CC(=CC)C;CC(=O)OC IMPPAT3_PHYID015614 CID_114977 Sapintoxin d sapintoxin d|Sapintoxin D CID_114977 CHEMBL3586011 CHEBI:72442 ZINC000095842878 OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@@]C%12)O)C=O)C=C5)C)))))O))C))OC=O)cccccc6NC))))))))))))C)C InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1 UPAIGGMQTARRMN-CSSCWBSHSA-N CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1 OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21 O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1 CO;CC(=CC)C;cNC;CC(=O)OC;CC1=CCCC1=O;cC(=O)OC IMPPAT3_PHYID015615 CHEMSPIDER_9019596 Shoreaphenol Shoreaphenol Oc1ccc(cc1)c1oc2c3c1-c1cc(O)cc(c1C(C(=O)c3cc(c2)O)c1ccc(cc1)O)O Occcccc6))coccc5-cccO)ccc6CC=O)c%11ccc%15)O)))))cccccc6))O)))))))O InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H HMIFNEKPRFKIQX-UHFFFAOYSA-N CC1C2CCCC3CC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32 OC1C2CCCC3OC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32 O=C1c2cccc3oc(-c4ccccc4)c(c23)-c2ccccc2C1c1ccccc1 cO;coc;cC(=O)C IMPPAT3_PHYID015616 CID_135421897 Phaeophytin A pheophytin-alpha CID_135421897 COC(=O)C1C(=C2C3=NC(=C2C)/C=C/2\N=C(C(=C2CC)C)/C=C/2\N=C(/C=C/4\N/C(=C/1\3)/C(CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C4C)C(=C2C=C)C)O COC=O)CC=CC=NC=C5C))/C=C\N=CC=C\5CC)))C))/C=C\N=C/C=C\N/C=C/%19\%16)/CCCC=O)OC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C))))))))C\5C)))))))C=C\5C=C)))C))))))))))))))O InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,52-50- FDHFJXKRMIVNCQ-PTNBIZNXSA-N C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 C1=CC2=NC1=CC1=CC3=CCC(=C4CCC(=CC5=NC(=C2)C=C5)N4)C3=N1 COC(C)=O;C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5\CC/C(=C/2)N5)C4=N3)C(C)=C1C;C/C=C(/C)C IMPPAT3_PHYID015617 CID_54702662 Dihydroxyisoflavone dihydroxyisoflavone CID_54702662 SCHEMBL11479865 O=c1oc2cccc(c2c(c1c1ccccc1)O)O O=cocccccc6cc%10cccccc6)))))))O)))O InChI=1S/C15H10O4/c16-10-7-4-8-11-13(10)14(17)12(15(18)19-11)9-5-2-1-3-6-9/h1-8,16-17H IHHWIRIIIZBIDV-UHFFFAOYSA-N CC1CC2CCCCC2CC1C1CCCCC1 OC1OC2CCCCC2CC1C1CCCCC1 O=c1oc2ccccc2cc1-c1ccccc1 c=O;cO;coc IMPPAT3_PHYID015618 CID_11328 1,6-Dimethylnaphthalene 1,6-dimethylnaphthalene|1,6-dimethylnapthalene CID_11328 CHEMBL363803 CHEBI:34065 ZINC000001684247 DXN13WI5EY SCHEMBL599599 MolPort-003-928-571 Cc1ccc2c(c1)cccc2C Ccccccc6)cccc6C InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 CBMXCNPQDUJNHT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID015619 CID_184477 Shuterin shuterin|Shuterin CID_184477 CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)O)C CC=CCccO)cccc6O))C=O)[C@@H][C@H]O6)cccccc6))O))))))O))))))))))C InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,19-23,25H,8H2,1-2H3/t19-,20+/m0/s1 DLXOCNCDPKONDY-VQTJNVASSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC;CO IMPPAT3_PHYID015620 CID_184476 Shuterol shuterol|Shuterol CID_184476 CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)C(=O)[C@@H]([C@H](O1)c1ccc(cc1)O)O CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@H]O6)cccccc6))O))))))O InChI=1S/C20H18O6/c1-9(2)13-7-12-14(25-13)8-15-16(17(12)22)18(23)19(24)20(26-15)10-3-5-11(21)6-4-10/h3-6,8,13,19-22,24H,1,7H2,2H3/t13-,19+,20-/m1/s1 SSLFFCGTMHUDHS-CAYVGHNUSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3 C=C(C)C;cOC;cO;cC(=O)C;CO IMPPAT3_PHYID015621 CID_184474 Shuterone A shuterone a|Shuterone A CID_184474 ZINC000005158426 CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)C(=O)[C@@H]([C@H](O1)c1ccc(cc1O)O)O CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@H]O6)cccccc6O)))O))))))O InChI=1S/C20H18O7/c1-8(2)13-6-11-14(26-13)7-15-16(17(11)23)18(24)19(25)20(27-15)10-4-3-9(21)5-12(10)22/h3-5,7,13,19-23,25H,1,6H2,2H3/t13-,19+,20-/m1/s1 YCKRFEBXJFABIS-CAYVGHNUSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3 C=C(C)C;cOC;cO;cC(=O)C;CO IMPPAT3_PHYID015622 CID_184491 Shuterone B shuterone b|Shuterone B CID_184491 CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)C(=O)[C@@H]([C@@H](O1)c1ccc(cc1O)O)O CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@@H]O6)cccccc6O)))O))))))O InChI=1S/C20H18O7/c1-8(2)13-6-11-14(26-13)7-15-16(17(11)23)18(24)19(25)20(27-15)10-4-3-9(21)5-12(10)22/h3-5,7,13,19-23,25H,1,6H2,2H3/t13-,19+,20+/m1/s1 YCKRFEBXJFABIS-CWVNLOTRSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3 C=C(C)C;cOC;cO;cC(=O)C;CO IMPPAT3_PHYID015623 CID_13019955 Campesteryl acetate campesteryl acetate CID_13019955 ZINC000039373538 7PG68X5ECI SCHEMBL4735279 CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C CC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1 JOBAYBRAHVTSSW-NTUCOQBPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID015624 CID_22296968 5alpha-Stigmast-7-en-3beta-ol, acetate stigmast-7-enyl acetate CID_22296968 ZINC000255231152 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8-11,13-19H2,1-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1 MAIIZFGSYSUIIV-BARFHZGGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2C3CCCC3CCC2C2CCCCC2C1 CC=C(C)C;CC(=O)OC IMPPAT3_PHYID015625 CID_44715524 Darutoside darutoside|Darutoside CID_44715524 CHEMBL4105670 ZINC000067903362 EG8ODI0780 MolPort-001-741-463 OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CC[C@@][C@@H]C6C)C))CCC=C[C@@]CC[C@@H]%106)))C)[C@H]CO))O))))))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1 QWWPCQGHWWNGET-LCVVDEIYSA-N C1CCC(CC2CCC3C(CCC4CCCCC43)C2)CC1 C1CCC(OC2CCC3C(CCC4CCCCC43)C2)OC1 C1=C2CCC3CC(OC4CCCCO4)CCC3C2CCC1 CO;CO[C@@H](C)OC;CC(=CC)C IMPPAT3_PHYID015626 CID_3037565 Darutigenol darutigenol|7-Darutene-3,17,18-triol (darutigenol)|7-Darutene-3,17,18-triol (darutigenol)|Darutigenol CID_3037565 CHEMBL1076911 ZINC000033754089 SCHEMBL10246714 MolPort-035-705-936 OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O OC[C@@H][C@@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)CC[C@H]C6C)C))O)))))))))))))O InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1 NCAZLDCEJHFJDT-KHKZNYETSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 CO;CC(=CC)C IMPPAT3_PHYID015627 CID_98050571 Orientalide orientalide|Orientalide CID_98050571 ZINC000100062878 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C)OC(=O)C(=C)C OC/C=C\[C@H]OC=O)C=C)[C@@H]5[C@@H][C@H]/C=C\CC\%13)))/C=O)))OC=O)C))))OC=O)C=C)C InChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10,16-19,22H,1,3,5-6,9H2,2,4H3/b14-8-,15-7-/t16-,17+,18+,19+/m1/s1 ICSRGCDFFKMLJW-AMVJFLEGSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCC=CCCC12 CO;C/C(=C\C)C;C=C1CCOC1=O;C/C=C(/C=O)C;CC(=O)OC;C=C(C)C(=O)OC IMPPAT3_PHYID015628 CID_15736732 Kirenol kirenol CID_15736732 CHEMBL1089731 ZINC000034733778 SCHEMBL19051009 MolPort-020-005-644 OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O OC[C@@H][C@@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)C[C@H]O)C[C@@]6C)CO)))))))))))))))O InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1 NRYNTARIOIRWAB-JPDRSCFKSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 CO;CC(=CC)C IMPPAT3_PHYID015629 CID_13939876 2-Deoxyecdysone 2-deoxy-alpha-ecdysone CID_13939876 CHEMBL2087146 CHEBI:19566 ZINC000030730975 SCHEMBL140855 O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C O[C@H]CC[C@][C@@H]C6)C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@H][C@@H]CCCO)C)C))))O))C))))))C)))))))))C InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 CRAPXAGGASWTPU-VQOIUDCISA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID015630 CID_571185 2-Deoxy-alpha-ecdysone, 22-O-benzoate 2-deoxy-alpha-ecdysone-22-o-benzoate CID_571185 OC1CCC2(C(C1)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(OC(=O)c1ccccc1)CCC(O)(C)C)C)C)C OCCCCCC6)C=O)C=CC6CCCC6O)CCC5CCOC=O)cccccc6))))))))CCCO)C)C)))))C))))))C)))))))))C InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3 RAXMPURNZKMKND-UHFFFAOYSA-N CC(CCCC1CCC2C1CCC1C3CCCCC3C(C)CC21)C1CCCCC1 OC1CC2C3CCC(CCOC(O)C4CCCCC4)C3CCC2C2CCCCC12 O=C(OCCC1CCC2C3=CC(=O)C4CCCCC4C3CCC12)c1ccccc1 CO;CC(=O)C=C(C)C;cC(=O)OC IMPPAT3_PHYID015631 CID_11226211 Viticosterone E viticosterone e|Viticosterone E CID_11226211 CHEMBL3793792 ZINC000255208458 CC(=O)OC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)(C)C CC=O)OCCC[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O))))C)C InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 DWHBRFSKXQCVDN-FORVDKSSSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;COC(C)=O;CC(=O)C=C(C)C IMPPAT3_PHYID015632 CID_11059920 Isosilybin A isosilybin a CID_11059920 CHEMBL592676 ZINC000017044430 HHN3Q9H3DK SCHEMBL20152105 MolPort-046-790-429 OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 FDQAOULAVFHKBX-HKTJVKLFSA-N CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015633 CID_10885340 Isosilybin B isosilybin b CID_10885340 CHEMBL3542340 ZINC000030731533 15EH97604R SCHEMBL20152108 MolPort-046-790-428 OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@@H]Occcccc6O[C@H]%10cccccc6)OC)))O))))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 FDQAOULAVFHKBX-WAABAYLZSA-N CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015634 CID_1548994 Milk thistle silybin b CID_1548994 CHEMBL592675 ZINC000001530850 853OHH1429 SCHEMBL751461 MolPort-039-139-345 OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@@H]Occcccc6O[C@H]%10cccccc6)OC)))O)))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 SEBFKMXJBCUCAI-WAABAYLZSA-N CC1CC(C2CCC3CCC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OCC(C4CCCCC4)OC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015635 CID_441764 Silicristin silychristin|silymarin ii|Silychristin|Silymarin II CID_441764 CHEMBL130493 CHEBI:9143 ZINC000003793048 LK279ER14X SCHEMBL971442 MolPort-006-069-276 OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@@H]cccccc6O[C@H]9cccccc6)OC)))O))))))))O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 BMLIIPOXVWESJG-LMBCONBSSA-N CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)CC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015636 CID_11982272 Silidianin silydianin|Silydianin CID_11982272 CHEMBL2397733 ZINC000033650025 7P89L7W179 MolPort-023-220-760 COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O COcccccc6O))))[C@@H][C@H]CO[C@@][C@H]5C=C[C@H]9C6=O))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))))))))))O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1 CYGIJEJDYJOUAN-JSGXPVSSSA-N CC1CC(C2CC3C(C)C4CCC(C3C3CCCCC3)C24)CC2CCCCC12 OC1CC(C2CC3C(O)C4OCC(C3C3CCCCC3)C24)OC2CCCCC12 O=C1CC(C2=CC3C(=O)C4OCC(C24)C3c2ccccc2)Oc2ccccc21 CO;cOC;cO;CO[C@](O)(C)C(=O)C;CC=C(C)C;cC(=O)C IMPPAT3_PHYID015637 CID_441663 Silandrin silandrin|Silandrin|(-)silandrin CID_441663 CHEBI:9138 ZINC000004097705 OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1 CRPGUMMYQABYES-DNVKUUNQSA-N CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015638 CID_40429053 (2S,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one isosilybin|Isosilybin CID_40429053 ZINC000002572533 OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@@H]OcccO)ccc6C=O)[C@@H]%10O))))O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 FDQAOULAVFHKBX-YFJHUXEUSA-N CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015639 CID_14849116 Isosilychristin isosilychristin|Isosilychristin CID_14849116 CHEBI:176166 OCC1c2c(ccc(c2OC1c1ccc(c(c1)OC)O)O)C1Oc2cc(O)cc(c2C(=O)C1O)O OCCcccccc6OC9cccccc6)OC)))O))))))))O))))COcccO)ccc6C=O)C%10O))))O InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3 QYCJAWYDGRZSTO-UHFFFAOYSA-N CC1CC(C2CCCC3CC(C4CCCCC4)CC32)CC2CCCCC12 OC1CC(C2CCCC3OC(C4CCCCC4)CC32)OC2CCCCC12 O=C1CC(c2cccc3c2CC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015640 CID_5372367 Dehydrodiconiferyl alcohol dehydrodiconiferyl alcohol|Dehydrodiconiferyl alcohol CID_5372367 CHEMBL4163889 CHEBI:91184 SCHEMBL12963315 MolPort-019-936-977 OC/C=C/c1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O OC/C=C/cccccc6)OC)))OCC5CO)))cccccc6)OC)))O InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ KUSXBOZNRPQEON-ONEGZZNKSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(C2Cc3ccccc3O2)cc1 CO;c/C=C/C;cOC;cO IMPPAT3_PHYID015641 CID_42608131 (3R)-9-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one silymonin CID_42608131 COc1cc(ccc1O)C1C2CO[C@@]3(C2C=C(C1C3=O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O COcccccc6O))))CCCO[C@@]C5C=CC9C6=O)))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))O InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-9-33-25(31)14(13)7-12(22(21)24(25)30)18-8-17(29)23-16(28)5-11(26)6-20(23)34-18/h2-7,13-14,18,21-22,26-28,31H,8-9H2,1H3/t13?,14?,18-,21?,22?,25+/m0/s1 LNLXUVRWFZAUFM-KNQGUNCGSA-N CC1CC(C2CC3C4CCC3C(C3CCCCC3)C2C4C)CC2CCCCC12 OC1CC(C2CC3C4COC3C(O)C2C4C2CCCCC2)OC2CCCCC12 O=C1CC(C2=CC3C4OCC3C(c3ccccc3)C2C4=O)Oc2ccccc21 cO;cOC;CO[C@](O)(C)C(=O)C;CC=C(C)C;cC(=O)C IMPPAT3_PHYID015642 CID_42607997 Neosilyhermin A neosilyhermin a|Neosilyhermin A CID_42607997 CHEBI:168319 OCC1c2c(ccc(c2OC1c1ccc(c(c1)OC)O)O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O OCCcccccc6OC9cccccc6)OC)))O))))))))O))))[C@H]CC=O)ccO6)cccc6O)))O InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m1/s1 ODFCTVKAFKIYJI-OFVDEFNUSA-N CC1CC(C2CCCC3CC(C4CCCCC4)CC32)CC2CCCCC12 OC1CC(C2CCCC3OC(C4CCCCC4)CC32)OC2CCCCC12 O=C1CC(c2cccc3c2CC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015643 CID_121232947 Silyhermin silyhermin CID_121232947 CHEMBL4076646 ZINC000038735115 YI80R3JQ90 OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O OC[C@@H]cccccc6O[C@H]9cccccc6)OC)))O))))))))O)))[C@@H]CC=O)ccO6)cccc6O)))O InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15-,20+,24+/m1/s1 AQRHXQBZDLTXPO-VNOPPTIDSA-N CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 O=C1CC(c2ccc3c(c2)CC(c2ccccc2)O3)Oc2ccccc21 CO;cO;cOC;cC(=O)C IMPPAT3_PHYID015644 CID_73867336 Sinapine (thiocyanate) Sinapine thiocyanate CID_73867336 A9SJB3RPE2 SCHEMBL9334027 MolPort-046-418-652 COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(c1O)OC.[S-]C#N COcccC=CC=O)OCC[N+]C)C)C))))))))ccc6O))OC.[S-]C#N InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H YLELSNOPYHTYTB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=CC(=O)OC;C[N+](C)(C)C;cO;N#C[S-] IMPPAT3_PHYID015645 CID_151252 4-Hydroxybenzoylcholine 4-hydroxybenzoylcholine CID_151252 SCHEMBL5144211 MolPort-046-790-482 O=C(c1ccc(cc1)O)OCC[N+](C)(C)C O=Ccccccc6))O)))))OCC[N+]C)C)C InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 BAPAICNRGIBFJT-UHFFFAOYSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO;C[N+](C)(C)C IMPPAT3_PHYID015646 CID_5459308 Sinomenine sinomenine|Sinomenine|Sinomenine CID_5459308 CHEMBL248095 CHEBI:9163 ZINC000001280591 63LT81K70N SCHEMBL363812 MolPort-002-507-299 COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC COC=C[C@@H][C@@H]Ccc[C@@]6CC%10=O)))CCN8C)))))cO)ccc6))OC InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INYYVPJSBIVGPH-QHRIQVFBSA-N CC1CCC2C3CCCC2(C1)C1CCCCC1C3 OC1CCC2C3CC4CCCCC4C2(CCN3)C1 O=C1C=CC2C3Cc4ccccc4C2(CCN3)C1 COC(=CC)C(=O)C;CN(C)C;cO;cOC IMPPAT3_PHYID015647 CID_160705 4'-Demethyldeoxypodophyllotoxin 4-demethyldeoxypodophyllotoxin|4'-demethyldesoxypodophyllotoxin CID_160705 CHEMBL89905 CHEBI:1729 ZINC000003782246 SCHEMBL15892698 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 RFDMNXDDRXVJTM-RQUSPXKASA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cO;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015648 CID_92129 alpha-Peltatin alpha-peltatin|α-peltatin CID_92129 CHEMBL95972 CHEBI:10324 ZINC000003776888 EHO76Y1JAO SCHEMBL15220296 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 JGGWNGRBXJWAOC-HKJPBSJPSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cO;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015649 CID_92122 beta-Peltatin beta-peltatin|β-peltatin CID_92122 CHEMBL97543 CHEBI:74867 ZINC000003871713 3U9W61G72Y SCHEMBL516627 MolPort-003-665-515 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9O InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 HLBPOYVRLSXWJJ-PDSMFRHLSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;cO IMPPAT3_PHYID015650 CAS_78339-51-2 Podophyllol podophyllinic acid methyl ester|podophyllol OC[C@H]1[C@H](CO)[C@@H](O)c2c([C@H]1c1cc(OC)c(c(c1)OC)OC)cc1c(c2)OCO1 OC[C@H][C@H]CO))[C@@H]O)cc[C@H]6cccOC))ccc6)OC)))OC)))))))cccc6)OCO5 InChI=1S/C22H26O8/c1-26-18-4-11(5-19(27-2)22(18)28-3)20-12-6-16-17(30-10-29-16)7-13(12)21(25)15(9-24)14(20)8-23/h4-7,14-15,20-21,23-25H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1 HNOIIHCYJKCZRK-YJPXFSGGSA-N C1CCC(C2CCCC3CC4CCCC4CC32)CC1 C1CCC(C2CCCC3CC4OCOC4CC32)CC1 c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 CO;cOC;c1cOCO1 IMPPAT3_PHYID015651 CID_170391 4'-Demethylpodophyllotoxin beta-D-benzylidene glucoside 4'-demethylpodophyllotoxin-beta-d-glucopyranoside|4'-demethylpodophyllotoxin-beta-d-glucoside CID_170391 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1OC2COC(O[C@H]2[C@@H]([C@H]1O)O)c1ccccc1 COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O[C@@H]OCCOCO[C@H]6[C@@H][C@H]%10O))O))))cccccc6 InChI=1S/C34H34O13/c1-39-22-8-16(9-23(40-2)27(22)35)25-17-10-20-21(44-14-43-20)11-18(17)30(19-12-41-32(38)26(19)25)46-34-29(37)28(36)31-24(45-34)13-42-33(47-31)15-6-4-3-5-7-15/h3-11,19,24-26,28-31,33-37H,12-14H2,1-2H3/t19-,24?,25+,26-,28+,29+,30-,31+,33?,34-/m0/s1 RHRMTILDFUYBOD-ZHPHRDAVSA-N CC1CCC2C(CC3CCC4CC(C5CCCCC5)CCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCC4OC(C5CCCCC5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCC4OC(c5ccccc5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cC(OC)OC;CO;cO;COC(=O)C;c1cOCO1;CO[C@@H](OC)C IMPPAT3_PHYID015652 CID_164791 Podophyllotoxin acetate acetylpodophyllotoxin CID_164791 CHEMBL1409147 ZINC000004164766 SCHEMBL985502 COc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C COccOC))cccc6OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))OC=O)C InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22-/m0/s1 SASVNKPCTLROPQ-NZYDNVMFSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CC(=O)OC IMPPAT3_PHYID015653 CID_134632 Podophyllinic acid 2,3-trans-picropodophyllinic acid|podophyllic acid|podophyllinic acid CID_134632 CHEMBL32955 16FK9L3306 SCHEMBL8016 OC[C@@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC OC[C@@H][C@@H]O)cccOCOc5cc9[C@H][C@H]%13C=O)O)))cccOC))ccc6)OC)))OC InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1 XRBSKUSTLXISAB-XVVDYKMHSA-N C1CCC(C2CCCC3CC4CCCC4CC32)CC1 C1CCC(C2CCCC3CC4OCOC4CC32)CC1 c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 CO;c1cOCO1;CC(=O)O;cOC IMPPAT3_PHYID015654 CID_122797 4'-Demethylepipodophyllotoxin 4'-demethylepipodophyllotoxin|4'-o-dimethyl epipodophyllotoxin CID_122797 CHEMBL31929 CHEBI:74422 ZINC000005670074 X0S6I23X6L SCHEMBL9885196 MolPort-016-633-323 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 YVCVYCSAAZQOJI-JHQYFNNDSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cO;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID015655 CID_159949 Lignan P 4'-demethylepipodophyllotoxin-beta-d-glucopyranoside CID_159949 CHEMBL1778161 ZINC000071341083 C2G3ZRK3U4 OC[C@H]1O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]COC=O)[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))cccOC))ccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1 FOVRGQUEGRCWPD-BRLGUANISA-N CC1CCC2C(CC3CCCCC3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCCCO3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCCCO3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 CO;cO;CO[C@@H](C)OC;COC(=O)C;c1cOCO1;cOC IMPPAT3_PHYID015656 CID_15232507 4'-Demethyldehydropodophyllotoxin 4'-o-demethyldehydropodophyllotoxin CID_15232507 CHEMBL521394 ZINC000013434641 COc1cc(cc(c1O)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O COcccccc6O))OC))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3 BBMUNWUDCBRTKC-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4 cOC;cO;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID015657 CID_294474 9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one alpha-peltatin-alpha-d-glucopyranoside CID_294474 MolPort-005-945-075 OCC1OC(Oc2c3CC4COC(=O)C4C(c3cc3c2OCO3)c2cc(OC)c(c(c2)OC)O)C(C(C1O)O)O OCCOCOccCCCOC=O)C5Cc9ccc%13OCO5)))))))cccOC))ccc6)OC)))O)))))))))))))))CCC6O))O))O InChI=1S/C27H30O13/c1-34-14-4-10(5-15(35-2)20(14)29)18-12-6-16-25(38-9-37-16)24(13(12)3-11-8-36-26(33)19(11)18)40-27-23(32)22(31)21(30)17(7-28)39-27/h4-6,11,17-19,21-23,27-32H,3,7-9H2,1-2H3 HUCNZRPYZDCCEF-UHFFFAOYSA-N CC1CCC2CC3C(CC4CCCCC4)C4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3C(CC4OCOC4C3OC3CCCCO3)C(C3CCCCC3)C21 O=C1OCC2Cc3c(cc4c(c3OC3CCCCO3)OCO4)C(c3ccccc3)C12 CO;cO;cOC(C)OC;COC(=O)C;c1cOCO1;cOC IMPPAT3_PHYID015658 CID_125383 Azatoxin azatoxin CID_125383 CHEMBL275569 ZINC000001626404 SCHEMBL18793659 COc1cc(cc(c1O)OC)[C@H]1N2C(=O)OC[C@@H]2Cc2c1[nH]c1c2cccc1 COcccccc6O))OC))))[C@H]NC=O)OC[C@@H]5Ccc9[nH]cc5cccc6 InChI=1S/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19+/m0/s1 MIXLRUYCYZPSOQ-HXPMCKFVSA-N CC1CCC2CC3C4CCCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3C4CCCCC4NC3C(C3CCCCC3)N21 O=C1OCC2Cc3c([nH]c4ccccc34)C(c3ccccc3)N12 cOC;cO;CN1CCOC1=O;c[nH]c IMPPAT3_PHYID015659 CID_159962 beta-Peltatin A methyl ether beta-peltatin-a-methylether CID_159962 CHEMBL483004 CHEBI:10437 ZINC000004098845 SCHEMBL17041869 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccc9ccOCOc5c9OC InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 BFKORKXLSJUYSS-RQUSPXKASA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015660 CID_11892032 (5R,5aS,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one epiisopicropodophyllin CID_11892032 CHEBI:94679 ZINC000004475321 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@H]2[C@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@H]5[C@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19+,20+/m1/s1 YJGVMLPVUAXIQN-YFMMTPMMSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID015661 CID_1549055 Epiisopodophyllotoxin epiisopodophyllotoxin CID_1549055 CHEMBL3244929 ZINC000001532026 COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19-,20+/m0/s1 YJGVMLPVUAXIQN-XCXWGBRNSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID015662 CID_101216382 Epipicropodophyllin epipicropodophyllin CID_101216382 COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OCC2[C@@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@H][C@@H]C=O)OCC5[C@@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19-,20-/m1/s1 YJGVMLPVUAXIQN-SCASHUABSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID015663 CID_105111 Epipodophyllotoxin epipodophyllotoxin CID_105111 CHEMBL282256 ZINC000002572657 SCHEMBL5792464 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20+/m0/s1 YJGVMLPVUAXIQN-LGWHJFRWSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;COC(=O)C;c1cOCO1;CO IMPPAT3_PHYID015664 CID_6918091 Etoposide phosphate disodium salt etopophos CID_6918091 COc1cc(cc(c1OP(=O)([O-])[O-])OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C.[Na+].[Na+] COcccccc6OP=O)[O-])[O-]))))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10O))O))))C.[Na+].[Na+] InChI=1S/C29H33O16P.2Na/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35;;/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35);;/q;2*+1/p-2/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+;;/m1../s1 WCOHVOKFXMNYJU-XIYZZTPRSA-L CC1CCC2C(CC3CCC4CCCCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCC4OCOCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cOP(=O)([O-])[O-];COC(=O)C;c1cOCO1;CO[C@@H](C)OC;CO;[Na+] IMPPAT3_PHYID015665 CID_3086253 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea gp-11 CID_3086253 OCC1[C@H](C(=O)NNC(=O)NC2=CC(N(C2(C)C)[O-])(C)C)[C@H](c2cc(OC)c(c(c2)OC)OC)c2c([C@@H]1O)cc1c(c2)OCO1 OCC[C@H]C=O)NNC=O)NC=CCNC5C)C))[O-]))C)C)))))))))[C@H]cccOC))ccc6)OC)))OC))))))cc[C@@H]6O))cccc6)OCO5 InChI=1S/C31H39N4O10/c1-30(2)12-23(31(3,4)35(30)40)32-29(39)34-33-28(38)25-18(13-36)26(37)17-11-20-19(44-14-45-20)10-16(17)24(25)15-8-21(41-5)27(43-7)22(9-15)42-6/h8-12,18,24-26,36-37H,13-14H2,1-7H3,(H,33,38)(H2,32,34,39)/q-1/t18?,24-,25+,26+/m1/s1 ZDNKVESNZAJGCN-XZIDKQEJSA-N CC(CCC(C)C1CCC2CC3CCCC3CC2C1C1CCCCC1)CC1CCCC1 OC(NNC(O)C1CCC2CC3OCOC3CC2C1C1CCCCC1)NC1CCNC1 O=C(NNC(=O)C1CCc2cc3c(cc2C1c1ccccc1)OCO3)NC1=CCNC1 CO;CC=C(NC(=O)NNC(C)=O)C;CN([O-])C;cOC;c1cOCO1 IMPPAT3_PHYID015666 CID_12313214 Neopodophyllotoxin neopodophyllotoxin CID_12313214 OC[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H](c1c2cc2OCOc2c1)c1cc(OC)c(c(c1)OC)OC OC[C@@H][C@H]OC=O)[C@@H]5[C@@H]cc7ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(29-9-28-14)7-12(11)20-13(8-23)19(18)22(24)30-20/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 IXIUIXFHMVRZSY-XVVDYKMHSA-N CC1CC2CC1C(C1CCCCC1)C1CC3CCCC3CC21 OC1OC2CC1C(C1CCCCC1)C1CC3OCOC3CC21 O=C1OC2CC1C(c1ccccc1)c1cc3c(cc12)OCO3 CO;COC(=O)C;c1cOCO1;cOC IMPPAT3_PHYID015667 CID_6917988 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one nk-611 CID_6917988 ZINC000003914835 VLN3VGF679 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1N(C)C)O)C COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10NC)C)))O))))C InChI=1S/C31H37NO12/c1-13-38-11-22-29(42-13)27(34)25(32(2)3)31(43-22)44-28-16-9-19-18(40-12-41-19)8-15(16)23(24-17(28)10-39-30(24)35)14-6-20(36-4)26(33)21(7-14)37-5/h6-9,13,17,22-25,27-29,31,33-34H,10-12H2,1-5H3/t13-,17+,22-,23-,24+,25-,27-,28-,29-,31+/m1/s1 ZKSNZYLCOXUJIR-VOKUKXJJSA-N CC1CCC2C(CC3CCC4CCCCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCC4OCOCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;CO[C@@H](C)OC;CN(C)C;cO;CO;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015668 CID_150889 Orthonitrophenyl-beta-D-fucopyranoside npf CID_150889 CHEBI:44419 ZINC000006031723 SCHEMBL2544558 MolPort-023-222-018 O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1[N+](=O)[O-] O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))Occcccc6[N+]=O)[O-] InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1 SWRPIVXPHLYETN-BVWHHUJWSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;c[N+](=O)[O-] IMPPAT3_PHYID015669 CID_168759 Pluviatolide pluviatolide CID_168759 CHEMBL63962 CHEBI:90896 ZINC000005999100 SCHEMBL18243823 MolPort-039-338-975 COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 COcccccc6O))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5 InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 OCTZTNYFALPGHW-LSDHHAIUSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 cOC;cO;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015670 CID_73047 Proresidor podophyllotoxin-4-o-glucoside CID_73047 LW8IK05ASY SCHEMBL3023342 COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1O)O)c1ccccc1 COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]COCO[C@H]6[C@@H][C@H]%10O))O))))cccccc6 InChI=1S/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25+,26+,27-,28+,29+,30-,32+,34?,35-/m0/s1 SBPPWJIDARICBS-PGCXOGMSSA-N CC1CCC2C(CC3CCC4CC(C5CCCCC5)CCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCC4OC(C5CCCCC5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCC4OC(c5ccccc5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;cC(OC)OC;CO;COC(=O)C;c1cOCO1;CO[C@@H](C)OC IMPPAT3_PHYID015671 CID_9877073 Tafluposide tafluposide CID_9877073 CHEMBL3989413 QN043X3ZDW SCHEMBL26426 COc1cc(cc(c1OP(=O)(O)O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1OC(=O)COc1c(F)c(F)c(c(c1F)F)F)OC(=O)COc1c(F)c(F)c(c(c1F)F)F)C COcccccc6OP=O)O)O))))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10OC=O)COccF)cF)ccc6F))F))F))))))))))OC=O)COccF)cF)ccc6F))F))F))))))))))))C InChI=1S/C45H35F10O20P/c1-13-64-9-22-39(70-13)42(72-23(56)10-65-40-33(52)29(48)27(46)30(49)34(40)53)43(73-24(57)11-66-41-35(54)31(50)28(47)32(51)36(41)55)45(71-22)74-37-16-7-19-18(68-12-69-19)6-15(16)25(26-17(37)8-67-44(26)58)14-4-20(62-2)38(21(5-14)63-3)75-76(59,60)61/h4-7,13,17,22,25-26,37,39,42-43,45H,8-12H2,1-3H3,(H2,59,60,61)/t13-,17+,22-,25-,26+,37-,39-,42+,43-,45+/m1/s1 RTJVUHUGTUDWRK-CSLCKUBZSA-N CC(CCC1CCCCC1)CC1C(CC2C3CC4CCCC4CC3C(C3CCCCC3)C3C(C)CCC23)CC2CCCCC2C1CC(C)CCC1CCCCC1 OC(COC1CCCCC1)OC1C(OC2C3CC4OCOC4CC3C(C3CCCCC3)C3C(O)OCC23)OC2COCOC2C1OC(O)COC1CCCCC1 O=C(COc1ccccc1)OC1C(OC2c3cc4c(cc3C(c3ccccc3)C3C(=O)OCC23)OCO4)OC2COCOC2C1OC(=O)COc1ccccc1 cOC;cOP(=O)(O)O;COC(=O)C;c1cOCO1;CO[C@@H](C)OC;CC(=O)OC;cF IMPPAT3_PHYID015672 CID_177859 (5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one top-53 CID_177859 CHEBI:134547 ZINC000022448680 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)CCN(CCN(C)C)C COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))CCNCCNC)C))))C InChI=1S/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1 KLCCMMSKRMSMKI-QVNMXXJYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;CN(C)C;cO;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015673 CID_452548 Teniposide vm-26 CID_452548 CHEMBL452231 CHEBI:75988 ZINC000004099009 957E6438QA SCHEMBL3908 MolPort-006-822-656 COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)c1cccs1 COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10O))O))))ccccs5 InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 NRUKOCRGYNPUPR-QBPJDGROSA-N CC1CCC2C(CC3CCC4CC(C5CCCC5)CCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCC4OC(C5CCCS5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCC4OC(c5cccs5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 cOC;c[C@H](OC)OC;CO;cO;csc;COC(=O)C;c1cOCO1;CO[C@@H](C)OC IMPPAT3_PHYID015674 CID_161177 Podophyllotoxin glucoside podophyllotoxin-β-d-glucoside CID_161177 CHEMBL503644 ZINC000042803835 SCHEMBL2825043 OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@H]COC=O)[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1 NXVJTGLCCSFGAT-QNDDJFOYSA-N CC1CCC2C(CC3CCCCC3)C3CC4CCCC4CC3C(C3CCCCC3)C12 OC1OCC2C(OC3CCCCO3)C3CC4OCOC4CC3C(C3CCCCC3)C12 O=C1OCC2C(OC3CCCCO3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 CO;cOC;CO[C@@H](C)OC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID015675 CID_101418270 Epoxycampholenic aldehyde epoxycampholenic aldehyde|Epoxycampholenic aldehyde CID_101418270 O=CCC1CC2C(C1(C)C)(O2)C O=CCCCCCC5C)C))O3)C InChI=1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3 OSNRGQATWCHICL-UHFFFAOYSA-N C1CC2CC2C1 C1CC2OC2C1 C1CC2OC2C1 CC=O;CC1OC1(C)C IMPPAT3_PHYID015676 CID_5317436 Alloisoimperatorin alloisoimperatorin CID_5317436 ZINC000002563652 MolPort-044-754-195 CC(=CCc1c2occc2c(c2c1oc(=O)cc2)O)C CC=CCccoccc5ccc9oc=O)cc6))))))O))))))))))C InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3 JLCROWZWGSUEMR-UHFFFAOYSA-N CC1CCC2CC3CCCC3CC2C1 OC1CCC2CC3CCOC3CC2O1 O=c1ccc2cc3ccoc3cc2o1 CC=C(C)C;coc;c=O;cO IMPPAT3_PHYID015677 CID_68477 Peucenin peucenin|Peucenin CID_68477 CHEMBL1415085 SCHEMBL15106595 CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)C)C CC=CCccO)cccc6O))c=O)cco6)C)))))))))))C InChI=1S/C15H16O4/c1-8(2)4-5-10-11(16)7-13-14(15(10)18)12(17)6-9(3)19-13/h4,6-7,16,18H,5H2,1-3H3 DTNGBIGBPPPNNB-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 CC=C(C)C;cO;c=O;coc IMPPAT3_PHYID015678 CID_197977 Parillin parillin|parillin (sarsaponin)|smilasaponin (smilacin) CID_197977 CHEBI:7932 7913T95W7U OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))O[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1 DLUTTXMPJCVUFR-HJCIYZGTSA-N C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)CC2CC2CCCCC2)CC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)CC2OC2CCCCO2)OC1 C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)CC2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID015679 CID_441895 Sarsaparilloside sarsaparilloside CID_441895 CHEBI:9038 U360IFF89W OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@@](O3)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))O[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1 SUHZCFHVHYUSEP-YXEDOCEISA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CC(CCC8CCCCC8)C(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID015680 CID_5488575 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy- eucryphin|Eucryphin CID_5488575 CHEMBL470337 ZINC000006066928 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1coc2c(c1=O)c(O)cc(c2)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))Occoccc6=O))cO)ccc6)O InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13+,14+,15-/m0/s1 XCVOCJFOQNDTNC-ZNDRGHTASA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(OC2CCCCO2)COC2CCCCC21 O=c1c(OC2CCCCO2)coc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015681 CID_76961652 Asperagenin asperagenin CID_76961652 CHEBI:172120 ZINC000306120602 56JLP9B53W O[C@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@@](CO2)(C)O)C)C O[C@H]CC[C@][C@@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]CO6))C)O))))))))))C)))))))))C InChI=1S/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,26-,27+/m0/s1 ILVZNZHXRYGRGV-UYLOAILUSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC IMPPAT3_PHYID015682 CID_56928101 Pseudosarsasapogenin pseudosarsasapogenin CID_56928101 OC[C@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2C1CC[C@H]1[C@]2(C)CC[C@@H](C1)O)C OC[C@H]CCC=CC)[C@H][C@@H]O5)C[C@@H][C@]5C)CC[C@H]C6CC[C@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))))))C InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20?,21-,22-,24-,25-,26-,27-/m0/s1 IQDKIMJGXXRZGR-WZEVQZNYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 C1=CC2C(CC3C2CCC2C4CCCCC4CCC23)O1 CO;CC1=C(C)OCC1 IMPPAT3_PHYID015683 CID_3035446 Sarsaponin sarsaponin|Spirostan-3-ol CID_3035446 SCHEMBL8909434 MolPort-027-835-427 CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CCC(C3)O)C CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCC[C@][C@H]6CC%10)))C)CCCC6)O))))))))))C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-NRBCCYJRSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID015684 CID_6857441 Furostan furostan CID_6857441 CHEBI:24130 CC(CCC1O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CCC3[C@]([C@H]2CC1)(C)CCCC3)C)C CCCCCO[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCC[C@][C@H]6CC%10)))C)CCCC6))))))))))C))))))))C InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1 CTYOUOHIEXEYAW-ACOCQKODSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 COC IMPPAT3_PHYID015685 CID_171348 Methylprotogracillin me-protogracillin CID_171348 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)C([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))C[C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45?,46-,47+,48+,49-,50+,51+,52-/m1/s1 LOSNTJHBTWBJCC-OOVOOHTRSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;C[C@H](OC)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](C)OC IMPPAT3_PHYID015686 CAS_7050-40-0 Isonarthogenin isonarthogenin COc1cccc2c1oc(c2)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)c1nc(c(s1)C(=O)C)C COcccccc6occ5)C=O)C=CO)C=O)NC5cccccc6))O))))))cnccs5)C=O)C)))C InChI=1S/C26H20N2O7S/c1-12-24(13(2)29)36-26(27-12)28-20(14-7-9-16(30)10-8-14)19(22(32)25(28)33)21(31)18-11-15-5-4-6-17(34-3)23(15)35-18/h4-11,20,30,32H,1-3H3 SDSGTLDQZGXZMP-UHFFFAOYSA-N CC1CC(C(C)C2CC3CCCCC3C2)C(C2CCCCC2)C1C1CCCC1 OC(C1CC2CCCCC2O1)C1CC(O)N(C2NCCS2)C1C1CCCCC1 O=C(C1=CC(=O)N(c2nccs2)C1c1ccccc1)c1cc2ccccc2o1 cC(C)=O;cOC;coc;cC(=O)C1=C(O)C(=O)N(c)C1;cO;cnc;csc IMPPAT3_PHYID015687 CID_101937309 Isoengeletin isoengeletin CID_101937309 ZINC000033830717 MolPort-047-581-917 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@H]%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1 VQUPQWGKORWZII-RPJYBVRZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 cO;cOC;cC(=O)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID015688 CID_10131826 3-Caffeoylshikimic acid 3-O-caffeoyl-shikimic|3-o-caffeoyl-shikimic CID_10131826 CHEBI:175268 K891CTV013 O=C(O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]C=CC[C@H][C@@H]6O))O)))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1 MRDAXWGGWWDUKL-VKJPNVGWSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1C=CCCC1 c/C=C/C(=O)OC;CC(C(=O)O)=CC;CO;cO IMPPAT3_PHYID015689 CID_51346147 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol pseudo-protodioscin|Pseudo-protodioscin CID_51346147 MolPort-039-141-310 OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=CO5)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25?,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 MDCUMTGKKLOMCW-MQDUZHDNSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C(CCCCOC2CCCCO2)OC2CC3C(CCC4C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5=CCC43)C12 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)OCC1 IMPPAT3_PHYID015690 CID_119247 Solasonine solasonin|Solasonine|solasonine CID_119247 CHEMBL438956 CHEBI:9191 ZINC000253529447 TR60638HXL SCHEMBL2683980 MolPort-006-122-856 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 QCTMYNGDIBTNSK-XEAAVONHSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@@](C)(C)OC IMPPAT3_PHYID015691 CID_159012 Aculeatiside A aculeatiside a CID_159012 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]O5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-38(60)37(59)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-47-43(71-46-40(62)36(58)33(55)22(3)66-46)41(63)42(30(18-53)69-47)70-45-39(61)35(57)32(54)21(2)65-45/h7,20-22,24-47,52-63H,8-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 CAQVTBKPDXKPJU-DXFNOYLOSA-N C1CCC(CCC2CCC3(C2)CC2CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C2C3)CC1 C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)CC6CCC45)O3)O2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCC(COC6CCCCO6)O5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)OC IMPPAT3_PHYID015692 CID_21573759 Khasianine Khasianine|khasianine CID_21573759 CHEMBL446743 ZINC000253667126 SCHEMBL3158089 MolPort-039-337-110 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1 KRQDMAXNTWLTDZ-HCTICQNOSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@@](C)(C)OC IMPPAT3_PHYID015693 CID_73611 Solamargine beta solamargine|beta-solamargine|solamargin|solamargine|Solamargine|β-solamarine CID_73611 CHEMBL443114 CHEBI:9185 ZINC000252474776 8KG991E7BN MolPort-020-005-995 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 MBWUSSKCCUMJHO-ZGXDEBHDSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@@](C)(C)OC IMPPAT3_PHYID015694 CID_70680623 alpha-Solamarine alpha-solamarine|alpha-solasonine|alpha-solamargine CID_70680623 CHEBI:172847 ZINC000255260521 5YG8GM566A OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-/m0/s1 QCTMYNGDIBTNSK-AQZQQWEISA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@](C)(C)OC IMPPAT3_PHYID015695 CID_102058012 Uttronin B uttronin b|Uttronin B CID_102058012 ZINC000255280901 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-35-33(45)31(43)34(20(3)47-35)50-36-32(44)30(42)29(41)27(16-40)49-36/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-/m1/s1 XMJMMTPOMBOCHF-VZRMGQPISA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@](C)(C)OC;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID015696 CID_44566638 Uttroside B uttroside b CID_44566638 CHEMBL499185 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56-/m1/s1 FJLUJBDSFBGOPL-YOKUEUOXSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C[C@](O)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015697 CID_495009 Solasodiene solasodiene|Solasodiene CID_495009 CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC=C3)C CCCCCNC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCC=C6))))))))))C InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3 OYNIUJOJEWHJPN-UHFFFAOYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=CC2=CCC3C(CCC4C5CC6(CCCCN6)OC5CC43)C2CC1 CNC(C)(C)OC;CC=CC(=CC)C IMPPAT3_PHYID015698 CID_129629071 Caffeoylglucose caffeoylglucose CID_129629071 SCHEMBL2389206 OC[C@H]([C@H]([C@@H]([C@H](C(=O)C(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O OC[C@H][C@H][C@@H][C@H]C=O)C=O)/C=C/cccccc6)O))O)))))))))O))O))O))O InChI=1S/C15H18O9/c16-6-11(20)13(22)15(24)14(23)12(21)9(18)4-2-7-1-3-8(17)10(19)5-7/h1-5,11,13-17,19-20,22-24H,6H2/b4-2+/t11-,13-,14+,15+/m1/s1 HUXWBFFRUHXOBU-CPRQJHDUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C(=O)C(C)=O;cO IMPPAT3_PHYID015699 CID_101324812 Isosolaseaforthine isosolaseaforthine|Isosolaseaforthine CID_101324812 ZINC000153007725 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@H](c1ncc(cc1O)C)C)O)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]cncccc6O)))C)))))C)))O))))C)))))))))C InChI=1S/C27H42N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h11,14,16-22,24,30-31H,5-10,12-13,28H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,24+,26+,27+/m1/s1 JIQLKMRNGJKRJR-DVBLVXLUSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 c1ccc(CC2CCC3C2CCC2C4CCCCC4CCC23)nc1 CN;cO;cnc;CO IMPPAT3_PHYID015700 CID_21573751 N-Methylsolasodine n-methylsolasodine CID_21573751 CHEMBL519472 ZINC000042887592 C[C@@H]1CC[C@@]2(N(C1)C)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6)C))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1 RPNUGHPOPSPHKR-XMSHHSNWSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN(C)[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID015701 CID_73419 Solanocapsine solanocapsine|Solanocapsine CID_73419 CHEMBL2002365 CHEBI:9189 ZINC000008234362 WWQ51S32N8 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@@H]2[C@H](C)[C@@H]2[C@](O1)(O)C[C@H](CN2)C)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@@H][C@@H]5[C@H]C)[C@@H][C@]O6)O)C[C@H]CN6))C))))))))))C)))))))))C InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1 ZPTJKUUQUDRHTL-QAQRTNARSA-N C1CCC2CC3C(CC2C1)CC1C3CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21 CN;C[C@@](O)(C)OC;CNC IMPPAT3_PHYID015702 CID_91871142 Soladulcamaridine tomatidenol|Tomatidenol CID_91871142 ZINC000078817070 C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@]NC6))O[C@@H][C@H][C@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 KWVISVAMQJWJSZ-HOFADDDFSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID015703 CID_442971 alpha-Chaconine chaconine CID_442971 CHEBI:10219 ZINC000255270402 5QOL0LIM81 MolPort-044-754-049 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 TYNQWWGVEGFKRU-AJDPQWBVSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015704 CID_107515 (1R-(1alpha,4alpha,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-one trans-4-caranone CID_107515 C[C@H]1C[C@H]2[C@@H](CC1=O)C2(C)C C[C@H]C[C@H][C@@H]CC6=O)))C3C)C InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 ABSCYWMYRVUUIC-BIIVOSGPSA-N CC1CCC2CC2C1 OC1CCC2CC2C1 O=C1CCC2CC2C1 CC(=O)C IMPPAT3_PHYID015705 CID_5492482 Hyperin 6''-[glucosyl-(1->3)-rhamnoside] 2-o-alpha-l-rhamnopyranosyl-hyperin|2-o-alpha-l-rhamnopyranosyl,6-o-beta-d-glucopyranosyl-hyperin CID_5492482 CHEMBL1957044 ZINC000095549855 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O)))))))O[C@H][C@@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 XEFNBVWDOQCMSG-GJHFDJSNSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CC3CCCCC3)C2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CC(OC3CCCCO3)CCO2)O1 O=c1c(OC2CCCC(COC3CC(OC4CCCCO4)CCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015706 CID_10820113 Nigrumnin I nigrumnin i CID_10820113 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1 YYCFEJVBMMGRLX-ZOPCGVIKSA-N C1CCC(CC2CC(CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015707 CID_10630134 Nigrumnin II nigrumnin iis CID_10630134 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@]3(O)[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@]5O)[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C55H88O27/c1-20-8-11-54(73-17-20)22(3)55(70)33(82-54)14-27-25-7-6-23-12-24(9-10-52(23,4)26(25)13-32(60)53(27,55)5)75-50-45(80-49-41(68)38(65)34(61)21(2)74-49)42(69)43(31(16-57)77-50)78-51-46(81-48-40(67)36(63)29(59)19-72-48)44(37(64)30(15-56)76-51)79-47-39(66)35(62)28(58)18-71-47/h20-31,33-51,56-59,61-70H,6-19H2,1-5H3/t20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54-,55-/m1/s1 MVNPCFRHJXMCMA-MENRLZMASA-N CC1CC2C3CCC(CC4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CC4CCCCC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4OCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4OCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015708 CID_21573755 (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-10,16-diol solanaviol CID_21573755 ZINC000137919061 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6C[C@H]%10O))))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H43NO3/c1-15-7-10-27(28-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(29)8-9-25(17,3)20(19)13-23(30)26(21,24)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 RQPAECNWOARMKD-ALZPPUPXSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@@](C)(C)OC;CC=C(C)C;CO IMPPAT3_PHYID015709 CID_21603543 Indioside A indioside - a|indioside a CID_21603543 ZINC000255284423 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)O[C@@H](O)[C@@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O[C@@H]O)[C@@H]C[C@@H]6O)))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O18/c1-17-12-28(47)44(62-38(17)54)18(2)29-26(61-44)14-24-22-7-6-20-13-21(8-10-42(20,4)23(22)9-11-43(24,29)5)57-41-37(60-40-35(53)33(51)30(48)19(3)56-40)36(32(50)27(15-45)58-41)59-39-34(52)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 YGPVRHSBAWKDQT-HQFFYUSISA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)O[C@@H](O)C;CO[C@@H](OC)C IMPPAT3_PHYID015710 CID_102445415 Indioside B indioside b CID_102445415 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O22/c1-21(19-65-45-41(62)39(60)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-42(63)38(59)34(55)23(3)67-47)43(37(58)32(18-53)70-48)71-46-40(61)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 ANRCURCEMLFKEB-ONZSBQPCSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015711 CID_102445416 Indioside C indioside c|indioside-c-(25r)-26-o-beta-d-glucopyranosyl-furost-en-3beta-22?,26-triol 3-o-{alpha-l-rhamnopyranosyl-(1?3)]-beta-d-galactopyranoside CID_102445416 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C50H82O22/c1-20(18-64-44-40(61)38(59)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-41(62)37(58)33(54)22(3)66-46)42(36(57)31(17-52)69-47)70-45-39(60)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47-,48+,49+,50?/m1/s1 MPMJTPUDGSNZCJ-IMCZICQFSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(O)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015712 CID_11764387 Indioside E indioside e CID_11764387 CHEMBL1643111 ZINC000253995087 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(52)34(50)31(47)21(3)55-40)37(33(49)29(16-45)57-41)58-39-35(51)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1 DQYACEDUQHWXQZ-QBHYPGBSSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015713 CID_11107208 Solafuranone solafuranone CID_11107208 ZINC000014710998 O=C1C[C@H](C(O1)(C)C)Cc1c(C)cccc1C O=CC[C@H]CO5)C)C))CccC)cccc6C InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1 QKYZHMPSCAJJNT-GFCCVEGCSA-N CC1CCC(CC2CCCCC2)C1 OC1CC(CC2CCCCC2)CO1 O=C1CC(Cc2ccccc2)CO1 COC(=O)C IMPPAT3_PHYID015714 CID_101678903 Anguivine anguivine CID_101678903 ZINC000255203166 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1 CQRUYUGBBOLYTD-QOYNBSPSSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015715 CID_10795761 Anguivioside A anguivioside a CID_10795761 ZINC000255227571 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@@H](O3)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H][C@@H]O6)O))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O17/c1-18-9-14-45(62-39(18)54)19(2)29-27(61-45)16-26-24-8-7-22-15-23(10-12-43(22,5)25(24)11-13-44(26,29)6)57-42-38(60-41-35(52)33(50)31(48)21(4)56-41)36(53)37(28(17-46)58-42)59-40-34(51)32(49)30(47)20(3)55-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1 LPZCNTXUCIGYQK-JAVAWAHBSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)O[C@@H](O)C IMPPAT3_PHYID015716 CID_10653503 Anguivioside B anguivioside b CID_10653503 ZINC000255262415 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@@H](O3)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)CC(=O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H][C@@H]O6)O))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)CC=O)O InChI=1S/C48H74O20/c1-19-9-14-48(68-42(19)59)20(2)32-28(67-48)16-27-25-8-7-23-15-24(10-12-46(23,5)26(25)11-13-47(27,32)6)62-45-41(66-44-37(57)35(55)39(22(4)61-44)64-31(52)17-30(50)51)38(58)40(29(18-49)63-45)65-43-36(56)34(54)33(53)21(3)60-43/h7,19-22,24-29,32-45,49,53-59H,8-18H2,1-6H3,(H,50,51)/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,32+,33+,34-,35+,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+/m1/s1 RIJBKIQUODTRPB-UGSOCFOQSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)O[C@@H](O)C;CC(=O)OC;CC(=O)O IMPPAT3_PHYID015717 CID_101017664 Anguivioside C anguivioside c CID_101017664 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@@H](O3)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H][C@@H]O6)O))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O17/c1-18-8-13-44(61-38(18)53)19(2)29-27(60-44)15-25-23-7-6-21-14-22(9-11-42(21,4)24(23)10-12-43(25,29)5)56-41-37(59-40-34(51)32(49)30(47)20(3)55-40)35(52)36(28(16-45)57-41)58-39-33(50)31(48)26(46)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44+/m1/s1 GWDRJZOJNRYLAE-GSIFDGDRSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](C)(OC)O[C@@H](O)C;CO[C@@H](OC)C IMPPAT3_PHYID015718 CID_129899 Capsimine capsimine CID_129899 C[C@@H]1CC[C@@H](NC1)[C@H](C1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C[C@@H]CC[C@@H]NC6))[C@H]C[C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23-,24-,25?,26+,27+/m1/s1 IRRHFODGOMSPEE-MXDZRWKNSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1 CNC;CO;CC=C(C)C IMPPAT3_PHYID015719 CID_21155918 Carpesterol carpesterol|(22r),22-hydroxy-6-oxo-4α-methyl-5α-stigmast-7-en-3β-yl benzoate (carpesterol)|(22r),22-hydroxy-6-oxo-4α-methyl-5α-stigmast-7-en-3β-yl benzoate (carpesterol)|carpesterol CID_21155918 CHEMBL447731 ZINC000038143613 CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)OC(=O)c1ccccc1)C)O CC[C@@H]CC)C))C[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H][C@H]6C))OC=O)cccccc6))))))))))))))))))))))))C))O InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1 PQWWCRLPWBAFIP-PRQOAQHDSA-N CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1 OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12 O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1 cC(=O)OC;CO;CC(=O)C=C(C)C IMPPAT3_PHYID015720 CID_101379 Demissidine demissidine|demissidine CID_101379 CHEMBL2165408 CHEBI:166814 ZINC000028539649 VG66W0726Y SCHEMBL2683829 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2N1C[C@H](CC2)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C)))))))))C InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 JALVTHFTYRPDMB-HRRTYWNUSA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 CO;CN(C)C IMPPAT3_PHYID015721 CAS_6785-55-3 Dihydrosolasodine dihydrosolasodine C[C@@H]1CC[C@@H](NC1)[C@H](C1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C[C@@H]CC[C@@H]NC6))[C@H]C[C@@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23-,24+,25?,26+,27+/m1/s1 IRRHFODGOMSPEE-YANNHQKLSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1 CNC;CO;CC=C(C)C IMPPAT3_PHYID015722 CID_258526 Solacongestidine solacongestine CID_258526 CHEMBL1966977 CHEBI:69481 ZINC000073313915 SCHEMBL8432197 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C1=NC[C@@H](CC1)C)C)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C=NC[C@@H]CC6))C)))))C))))))C)))))))))C InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1 MSKAAWFUKWQOQS-YNAJWQGRSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)=NC1 CO;CN=C(C)C IMPPAT3_PHYID015723 CID_12442858 Solafloridine solafloridine|Solafloridine CID_12442858 ZINC000118935344 O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](C1=NC[C@@H](CC1)C)C)O)C)C O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@@H]C=NC[C@@H]CC6))C)))))C)))O))))C)))))))))C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1 HFOSABNORYNULM-MYRDXNBBSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)=NC1 CO;CN=C(C)C IMPPAT3_PHYID015724 CID_101967110 Solaquidine solaquitidine CID_101967110 COC1(OC)CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C1CCC(CN1)C)C)C)C COCOC))CC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCCN6))C)))))C))))))C)))))))))C InChI=1S/C29H51NO2/c1-19-7-12-26(30-18-19)20(2)23-10-11-24-22-9-8-21-17-29(31-5,32-6)16-15-27(21,3)25(22)13-14-28(23,24)4/h19-26,30H,7-18H2,1-6H3/t19?,20-,21?,22-,23+,24-,25-,26?,27-,28+/m0/s1 DBJXVOKDPYNCEC-CFMOPBSISA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 CNC;COC(OC)(C)C IMPPAT3_PHYID015725 CID_101678904 Isoanguivine isoanguivine CID_101678904 ZINC000255203164 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1 CQRUYUGBBOLYTD-QBHYPGBSSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015726 CID_12304760 Jurubidine jurubidine CID_12304760 ZINC000135688309 SCHEMBL3043743 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)N)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)N))))))))))C InChI=1S/C27H45NO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15,28H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 BADUKLRFTFBRSD-PUHUBZITSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CN IMPPAT3_PHYID015727 CID_185580 Leptinidine leptinidine CID_185580 ZINC000081162481 C[C@H]1C[C@H](O)[C@H]2N(C1)[C@H]1C[C@@H]3[C@]([C@H]1[C@@H]2C)(C)CC[C@H]1[C@H]3CC=C2[C@]1(C)CC[C@@H](C2)O C[C@H]C[C@H]O)[C@H]NC6)[C@H]C[C@@H][C@][C@H]5[C@@H]8C)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O InChI=1S/C27H43NO2/c1-15-11-23(30)25-16(2)24-22(28(25)14-15)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-25,29-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 RFIYLZGMGGONQR-QFJXAUAASA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CN(C)C;CC=C(C)C IMPPAT3_PHYID015728 CID_586927 5alpha-Spirostan-9-ol, 3beta-amino-, (25R)- paniculidine CID_586927 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1(CC2)O)(C)CCC(C3)N)C CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10))O))C)CCCC6)N))))))))))C InChI=1S/C27H45NO3/c1-16-7-10-27(30-15-16)17(2)23-22(31-27)14-21-20-6-5-18-13-19(28)8-9-25(18,4)26(20,29)12-11-24(21,23)3/h16-23,29H,5-15,28H2,1-4H3 TYTOQBWFLJGSRP-UHFFFAOYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 COC(C)(C)OC;CO;CN IMPPAT3_PHYID015729 CID_10365414 Hispidogenin hispidogenin CID_10365414 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CCC(=O)C3)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6C[C@H]%10O))))C)CCC=O)C6))))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-24,29H,5-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 OSMUXUOZBJAURW-KXZFVKGTSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CO;CC(=O)C IMPPAT3_PHYID015730 CID_52931446 Hispigenin hispigenin CID_52931446 O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)OC[C@H](CC2O)C)C)C O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)OC[C@H]CC6O)))C))))))))))C)))))))))C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21+,22-,23?,24-,25+,26-,27+/m0/s1 GDFVLFBHNREYBP-DGEKWJGYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@](C)(C)OC IMPPAT3_PHYID015731 CID_12303066 Neochlorogenin neochlorogenin|Neochlorogenin CID_12303066 ZINC000118922643 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1 PZNPHSFXILSZTM-UNARIRTPSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID015732 CID_156656 Spirostan-3,6,23-triol, (3beta,5alpha,6alpha,23R,25S)- Neosolaspigenin|neosolaspigenin CID_156656 ZINC000136028412 O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@H](C[C@H]2O)C)C)C O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC[C@H]C[C@H]6O)))C))))))))))C)))))))))C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-,25+,26-,27-/m0/s1 GDFVLFBHNREYBP-ZSHNAYFSSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@](C)(C)OC IMPPAT3_PHYID015733 CID_637463 Paniculogenin paniculogenin|Paniculogenin CID_637463 ZINC000135631699 O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@H](C[C@@H]2O)C)C)C O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC[C@H]C[C@@H]6O)))C))))))))))C)))))))))C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27-/m0/s1 GDFVLFBHNREYBP-WHFCIYBYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@](C)(C)OC IMPPAT3_PHYID015734 CID_155860 Solagenin solagenin|Solagenin CID_155860 ZINC000139572814 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1 KALHZODBSBGPIA-VIWRHHLTSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CO;CC(=O)C IMPPAT3_PHYID015735 CID_52931448 Solaspigenin solaspigenin|Solaspigenin CID_52931448 O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@@H](CC2O)C)C)C O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC[C@@H]CC6O)))C))))))))))C)))))))))C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22+,23?,24+,25-,26+,27+/m1/s1 GDFVLFBHNREYBP-YCGNKHRXSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC IMPPAT3_PHYID015736 CID_168971 beta-Solamarine beta-solamarine CID_168971 ZINC000255231444 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1 MBWUSSKCCUMJHO-SXCAMOPPSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@](C)(C)OC IMPPAT3_PHYID015737 CID_101289776 gamma-Solamarine gamma-solamarine CID_101289776 ZINC000255223783 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-/m0/s1 KRQDMAXNTWLTDZ-LRHBBOIQSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN[C@](C)(C)OC IMPPAT3_PHYID015738 CID_102093834 15alpha-Hydroxysolasodine 15alpha-hydroxysolasodine|15 alpha-hydroxysolasodine CID_102093834 ZINC000095912241 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@H]5O))[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23-,24-,25+,26-,27-/m1/s1 NDRFXTSOOBKFGG-TXDBDJJYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@@](C)(C)OC;CO;CC=C(C)C IMPPAT3_PHYID015739 CID_102093830 15alpha-Hydroxysoladulcidine 15alpha-hydroxysoladulcidine CID_102093830 ZINC000095912239 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23-,24-,25+,26-,27-/m1/s1 FBBNBCYJERUAGT-HOJQIBCSSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 CN[C@@](C)(C)OC;CO IMPPAT3_PHYID015740 CID_102093833 15alpha-Hydroxytomatidenol 15alpha-hydroxytomatadenol|15alpha-hydroxytomatidenol CID_102093833 ZINC000095912252 C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@H]5O))[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1 NDRFXTSOOBKFGG-NFXUOIEBSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@](C)(C)OC;CO;CC=C(C)C IMPPAT3_PHYID015741 CID_102093832 15alpha-Hydroxytomatidine 15alpha-hydroxytomatidine CID_102093832 ZINC000095912253 C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1 FBBNBCYJERUAGT-VXGMPZRRSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 CN[C@](C)(C)OC;CO IMPPAT3_PHYID015742 CID_21670028 Aspidistrin aspidistrin CID_21670028 SCHEMBL7195517 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H80O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,20-21,23-47,51-62H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 XGYNVBAFYOIJRP-FRGGILKTSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015743 CID_11112737 5,8-Epidioxyergosta-6,9(11),22-trien-3-ol 9,11-dehydroergosterol peroxide CID_11112737 CHEMBL449356 ZINC000044308050 MolPort-044-754-176 O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1(C2=CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C O[C@H]CC[C@][C@@]C6)OO[C@@]C6=CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))C=C6))))))C InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1 FWPYIYVSYQRISA-LEOBWYFPSA-N C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1 C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1 C1=CC23OOC14CCCCC4C2=CCC1CCCC13 CO;COOC;CC=C(C)C;C/C=C/C;CC=CC IMPPAT3_PHYID015744 CID_5321018 Atractylenolide I atractylenolide i CID_5321018 CHEMBL449520 ZINC000015207341 SCHEMBL1898423 MolPort-020-005-662 C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C C=CCCC[C@][C@H]6CC=CC)C=O)OC5=C9))))))))C InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1 ZTVSGQPHMUYCRS-SWLSCSKDSA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2C=C3OC(=O)C=C3CC12 C=C(C)C;CC1=C(C)C(=CC)OC1=O IMPPAT3_PHYID015745 CID_10868238 Dehydrocarissone dehydrocarissone|Dehydrocarissone CID_10868238 ZINC000014452368 O=C1C=C[C@]2(C(=C1C)C[C@@H](CC2)C(O)(C)C)C O=CC=C[C@]C=C6C))C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H22O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,11,17H,5,7,9H2,1-4H3/t11-,15+/m1/s1 LANJJAPTVZVEFL-ABAIWWIYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2=C1 CC1=C(C)C(=O)C=CC1;CO IMPPAT3_PHYID015746 CID_21121519 (1R,2S,3R,3'R,4R,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one soladulcoside a CID_21121519 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6[C@@H]O)[C@H][C@@H]5[C@H]C)[C@@]O5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H62O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h15-33,35-36,40-47H,6-14H2,1-5H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39-/m1/s1 BVALVRBXQYLPOW-VSLASJAISA-N CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C1C2 OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1 O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC(=O)C IMPPAT3_PHYID015747 CID_3083259 3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside Soladulcoside B CID_3083259 OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-36(54)34(52)31(49)20(4)57-41)37(32(50)27(16-46)59-42)60-40-35(53)33(51)30(48)19(3)56-40/h17-38,40-42,46-54H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,40+,41+,42+,43+,44+,45?/m1/s1 HYJKJYCNHQELHC-FVQRPIGGSA-N CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C1C2 OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1 O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1 CO;CO[C@H](C)OC;COC(C)(C)OC(=O)C;CO[C@@H](C)OC IMPPAT3_PHYID015748 CID_182630 Solasurine Solasurine|solasurine|Solasurine|solasodino-l-rhamnosyl-β-d-glucoside (solasurine) CID_182630 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O))))))))O)))))))))))))))C InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(45)34(29(41)20(3)48-36)47-17-27-30(42)31(43)32(44)35(46)50-27/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1 SGEKLQMLYWFVFY-VAVRQHLYSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OCC7CCCCO7)CCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3CC(OCC4CCCCO4)CCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;CN[C@@](C)(C)OC;COC;CO[C@@H](O)C;CC=C(C)C;CO[C@@H](C)OC IMPPAT3_PHYID015749 CID_182121 Vespertilin vespertilin|Vespertilin CID_182121 ZINC000006067109 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)C(=O)O3)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)C=O)O5)))))))C))))))))C6))C InChI=1S/C22H32O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h4,12,14-19,23H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18-,19-,21-,22-/m0/s1 NROZBIHZZUIGDJ-VEVNUCLGSA-N CC1CC2CC3C(CCC4C5CCCCC5CCC43)C2C1 OC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1 O=C1CC2C(CC3C2CCC2C4CCCCC4=CCC23)O1 CO;CC=C(C)C;COC(=O)C IMPPAT3_PHYID015750 CID_583154 Isolongifolene, 4,5-dehydro- isolongifolene,4,5-dehydro- CID_583154 CC1(C)C2C=CC3(C1=CCCC3(C)C)C2 CCC)CC=CCC6=CCCC6C)C))))))C5 InChI=1S/C15H22/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6-7,9,11H,5,8,10H2,1-4H3 WDEQMGGYMWMFIH-UHFFFAOYSA-N C1CCC23CCC(CC2C1)C3 C1CCC23CCC(CC2C1)C3 C1=CC23CCCC=C2CC1C3 CC=C(C)C;CC=CC IMPPAT3_PHYID015751 CID_442983 Solacapine solacapine|Solacapine CID_442983 CHEBI:9184 ZINC000008234361 SCHEMBL3124623 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H]([C@H]1NC[C@@H](C[C@@H]1O)C)C)O)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@H]NC[C@@H]C[C@@H]6O)))C)))))C)))O))))C)))))))))C InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 SSDNUGHQUZHHEE-YGUMODFPSA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 CN;CO;CNC IMPPAT3_PHYID015752 CHEMSPIDER_10181227 Solanogantamine Solanogantamine N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2N1C[C@@H](C[C@@H]2O)C)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C InChI=1S/C27H46N2O/c1-15-11-23(30)25-16(2)24-22(29(25)14-15)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1 RTCXOPGJLHDJMS-FOWFDDMESA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 CN;CO;CN(C)C IMPPAT3_PHYID015753 CID_182388 Solanogantine solanogantine|Solanogantine CID_182388 ZINC000139581657 N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@H]2N1C[C@@H](C[C@@H]2O)C)C)C N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@H]N5C[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C InChI=1S/C27H46N2O/c1-15-11-23(30)25-16(2)24-22(29(25)14-15)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,26+,27+/m1/s1 RTCXOPGJLHDJMS-CWYHUBGDSA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 CN;CO;CN(C)C IMPPAT3_PHYID015754 CID_24096391 N-trans-Feruloyloctopamine n-trans- feruloyloctopamine CID_24096391 CHEMBL3793646 MolPort-001-740-921 COc1cc(/C=C/C(=O)NCC(c2ccc(cc2)O)O)ccc1O COccc/C=C/C=O)NCCcccccc6))O)))))O)))))))ccc6O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ VJSCHQMOTSXAKB-YCRREMRBSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 cOC;c/C=C/C(=O)NC;cO;CO IMPPAT3_PHYID015755 CID_23874492 N-trans-p-Coumaroyloctopamine n-trans- p-coumaroyloctopamine CID_23874492 MolPort-001-740-424 O=C(NCC(c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O O=CNCCcccccc6))O)))))O))))/C=C/cccccc6))O InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+ VATOSFCFMOPAHX-XCVCLJGOSA-N CC(CCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCC1CCCCC1 O=C(C=Cc1ccccc1)NCCc1ccccc1 c/C=C/C(=O)NC;cO;CO IMPPAT3_PHYID015756 CID_12314556 Collettiside I melongoside b CID_12314556 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3 WXMARHKAXWRNDM-UHFFFAOYSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID015757 CID_192242 Melongoside F melongoside f|Melongoside F CID_192242 OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4[C@@H]3[C@H](C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]C=CCCC6CC[C@]C6C[C@H][C@@H]5[C@H]C)CO5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21?,22?,23?,24?,25+,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39?/m1/s1 SOSXYUIKBSZONB-ASUAYYIXSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID015758 CID_131752997 Melongoside G melongoside g|Melongoside G CID_131752997 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3 GVSGITAPQDRRJB-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015759 CID_3826176 Melongoside H melongoside h|Melongoside H CID_3826176 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3 DAIAMOGGSOXZSO-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015760 CID_131752992 Melongoside K melongoside k|Melongoside K CID_131752992 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3 AENUWGNJANYUDQ-UHFFFAOYSA-N C1CCC(CC2CCC(CC3C(CC4CCCCC4)CCCC3CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3C(OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015761 CID_131752998 Melongoside L melongoside l|Melongoside L CID_131752998 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1O)OC1OC(C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6O))OCOCC)CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h21-54,58-72H,6-20H2,1-5H3 QUIDADXDQQWNCN-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCC(CC4CCCCC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCC(OC4CCCCO4)CO3)OC2)OC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCC(OC4CCCCO4)CO3)OC2)OC1 CO;COC(OC)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015762 CID_131752991 Melongoside M melongoside m|Melongoside M CID_131752991 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3 FFTWIVOEQHKWJW-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCC(CC4CCCCC4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCC(OC4CCCCO4)CO3)OC2)OC1 C1=C2CC(OC3OCCC(OC4CCC(OC5CCCCO5)CO4)C3OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015763 CID_4483043 Officinalisinin I melongoside n CID_4483043 MolPort-044-567-579 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3 SORUXVRKWOHYEO-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID015764 CID_131750948 Melongoside O melongoside o CID_131750948 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3 BEYZWBAAOITTJU-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CC(OC4CCCCO4)CCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID015765 CID_131750951 Melongoside P melongoside p CID_131750951 OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3 CEWQEUNTBORADC-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID015766 CID_159581 Incanumine incanumine CID_159581 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)OC1OCC(C(C1O)O)O)OC1OCC(C(C1O)O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCN6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))OCOCCCC6O))O))O)))))))O InChI=1S/C49H79NO19/c1-20-8-13-49(50-16-20)21(2)32-30(69-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,32)5)64-46-39(60)42(68-44-37(58)34(55)29(53)19-62-44)41(31(17-51)65-46)67-45-38(59)35(56)40(22(3)63-45)66-43-36(57)33(54)28(52)18-61-43/h6,20-22,24-46,50-60H,7-19H2,1-5H3 JUIQDBJRSFBVFU-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)CC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OC7CCCCO7)C(OC7CCC(OC8CCCCO8)CO7)CO6)CC5CCC34)O2)NC1 C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;CNC(C)(C)OC;COC(C)OC IMPPAT3_PHYID015767 CAS_69427-35-6 Aubergenone aubergenone O=C1C=C[C@]2([C@H]([C@H]1C)C[C@@H](CC2)C(O)(C)C)C O=CC=C[C@][C@H][C@H]6C))C[C@@H]CC6))CO)C)C)))))C InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1 MSSWKGZMPUXALD-FJJYHAOUSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2C1 CC=CC(=O)C;CO IMPPAT3_PHYID015768 CID_6425567 Aminoethylcysteine ketimine decarboxylated dimer aminoethylcysteine ketimine decarboxylated dimer CID_6425567 SCHEMBL4155225 O=C1C2=C(C3N1CCSC3)SCCN2 O=CC=CCN5CCSC6))))))SCCN6 InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2 AAFINAHKSLUCFK-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 OC1C2NCCSC2C2CSCCN12 O=C1C2=C(SCCN2)C2CSCCN12 CN1CC2=C(NCCS2)C1=O;CSC IMPPAT3_PHYID015769 CID_44256887 Delphinidin 3-(6-rhamnosylglucosuide) delphinidin 3-rutinoside CID_44256887 Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8?,17?,18-,20+,21-,22?,23?,24?,26+,27+/m0/s1 PLKUTZNSKRWCCA-MCNIPVOGSA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 cO;CO;c[o+]c;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID015770 CID_5320022 Delphanin delphinidin-3-bioside (nasunin)|delphinidin-3-bioside (nasunin)|nasunin CID_5320022 OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO[C@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C42H46O23.ClH/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41;/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49);1H/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40-,41+,42+;/m0./s1 OUUYNFWYLXMNQZ-HNPHZNNWSA-N CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1 OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1 CO;cO[C@@H](C)OC;cO;CO[C@H](C)OC;c/C=C/C(=O)OC;c[o+]c;[Cl-] IMPPAT3_PHYID015771 CID_5281245 Lycoxanthin lycoxanthin CID_5281245 CHEBI:6602 ZINC000008221228 Z178H2XR4Q SCHEMBL115941 OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C OC/C=C/CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCC=CC)C)))))\C)))))\C)))))\C))))))/C)))))/C)))))/C)))))/C InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+ IFTRFNLCKUZSNG-SFEKFZNLSA-N CO;C/C=C(/C)C;C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID015772 CID_101670644 Ravifoline ravifoline|Ravifoline CID_101670644 C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))))C InChI=1S/C44H71NO14/c1-19-9-14-44(45-17-19)20(2)30-28(59-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,30)6)56-41-38(58-40-37(52)35(50)32(47)22(4)55-40)33(48)29(18-53-41)57-39-36(51)34(49)31(46)21(3)54-39/h7,19-22,24-41,45-52H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-/m1/s1 FMTSLKKSGAUWJE-GJZSKCTMSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5CCC34)O2)NC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 CN[C@@](C)(C)OC;CC=C(C)C;CO[C@@H](OC)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID015773 CID_44259713 Myricetin 3,7,3',5'-tetramethyl ether myricetin-3,7,3',5'-tetramethyl ether CID_44259713 ZINC000014436794 COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)O COcccO)ccc6)occc6=O))OC)))cccOC))ccc6)OC)))O InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(19(26-4)17(15)22)9-5-13(24-2)16(21)14(6-9)25-3/h5-8,20-21H,1-4H3 PXABCNYYUFHVMN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID015774 CID_12311129 Isonuatigenin isonuatigenin|Isonuatigenin CID_12311129 ZINC000255244725 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@](CO2)(C)O)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@]CO6))C)O))))))))))C))))))))C6))C InChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 NHBDEADLHQSGDF-SGKAZYAESA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID015775 CID_12309791 Etioline etiolin|etioline|Etioline CID_12309791 ZINC000053175252 SCHEMBL128049 C[C@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C[C@H]CCC=NC6))[C@H][C@H][C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 JMSRDKIFVZVAMX-AGQBKMEESA-N C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1 CN=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID015776 CID_452975 Steroidal alkaloid steroidal alkaloid CID_452975 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)CC[C@@H]CN6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48-,49-,50-/m0/s1 REJLGAUYTKNVJM-AZBBVAELSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1 CO;CO[C@@H](C)OC;CN[C@](C)(C)OC;CO[C@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID015777 CID_52931419 Jurubine jurubine CID_52931419 CHEBI:169096 OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)N)C)C)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)N))))))))))C))))))))C))))CC[C@@H]6O))O))O InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1 YEWUMIMAJWFDQG-GJCQDAQXSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCCC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 CO;CN;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID015778 CID_129837279 2,3,4-Trimethyltriacontane 2,3,4-trimethyltriacontane|2,3,4-trimethyltriacontane CID_129837279 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C(C)C)C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C))C))C InChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3 UIFMMGCTTVOBLD-UHFFFAOYSA-N IMPPAT3_PHYID015779 CID_129847814 5-Hexatriacontanone 5-hexatriacontanone|5-hexatriacontanone CID_129847814 ZINC000085866526 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCC InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3 ACHLEYSDMHROKR-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID015780 CID_129837278 Octacosyl triacontanoate octacosanyl triacontanoate|octacosanyl-triacontanoate CID_129837278 ZINC000095618265 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3 QYVJNQWOLBGEOX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015781 CHEMSPIDER_4479119 Sisalagenone sisalagenone|Sisalagenone CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2=O)(C)CCC(=O)C3)C CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10=O))))C)CCC=O)C6))))))))))C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3 GQJDMLOYAFRRDZ-UHFFFAOYSA-N CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)C1 OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1 O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1 COC(C)(C)OC;CC(=O)C IMPPAT3_PHYID015782 CID_11554175 Torvogenin torvogenin|Torvogenin CID_11554175 O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)OC[C@H](C[C@H]2O)C)C)C O[C@H]CC[C@][C@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)OC[C@H]C[C@H]6O)))C))))))))))C)))))))))C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-,25+,26-,27+/m0/s1 GDFVLFBHNREYBP-RKJLVZDOSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@](C)(C)OC IMPPAT3_PHYID015783 CID_131751074 Torvonin A torvonin a|Torvonin A|torvonin a (neochlorogenin glycoside) CID_131751074 CHEBI:176299 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(O)C3C(C1CC2)(C)CCC(C3)OC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)C CCCCCOC6))OCCC5C))CCC5)CCCO)CCC6CC%10)))C)CCCC6)OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))))C InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3 DRHJMJVSLJEJHE-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 COC(C)(C)OC;COC(C)OC;CO IMPPAT3_PHYID015784 CID_13889197 Spirostane-3,6-dione chlorogenone|25r-5α-spirostane-3,6-dione (chlorogenone)|25r-5α-spirostane-3,6-dione (chlorogenone) CID_13889197 CHEBI:175478 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(=O)C3C(C1CC2)(C)CCC(=O)C3)C CCCCCOC6))OCCC5C))CCC5)CCC=O)CCC6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3 CGXQJOWMWZPOPV-UHFFFAOYSA-N CC1CCC2C(C1)C(C)CC1C2CCC2C3CC4(CCCCC4)CC3CC21 OC1CCC2C(C1)C(O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21 O=C1CCC2C(C1)C(=O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21 COC(C)(C)OC;CC(=O)C IMPPAT3_PHYID015785 CHEMSPIDER_16738528 Torvonin B Torvonin B C[C@@H]1CO[C@]2([C@@H](C1)O)OC1C([C@@H]2C)[C@@]2([C@@H](C1)C1C[C@H](O)[C@@H]3[C@](C1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O)C C[C@@H]CO[C@][C@@H]C6)O))OCC[C@@H]5C))[C@@][C@@H]C5)CC[C@H]O)[C@@H][C@]C6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))C InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(40)24-12-20(7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-34(32(45)30(43)19(4)49-36)51-35-33(46)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21?,22?,23-,24+,25-,26?,27+,28?,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 BMZVZISUTWQFIR-QPOYQENBSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO IMPPAT3_PHYID015786 CID_12304762 Jurubin 25S-3β-amino-5α-furostane-22α,26-diol-O(26)-β-D-glucopyranoside (jurubine)|25S-3β-amino-5α-furostane-22α,26-diol-O(26)-β-D-glucopyranoside (jurubine) CID_12304762 OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)N)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)N))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 YEWUMIMAJWFDQG-YHLUJPQISA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCCC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1)COC1CCCCO1 CO;CN;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID015787 CID_129627776 (2S,3R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol alpha-chaconine|α-chaconine CID_129627776 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H](C([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H]C[C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34?,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-/m0/s1 TYNQWWGVEGFKRU-MSHZQAJZSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015788 CID_9549171 alpha-Solanine solatunine|α-solanine|alpha-solanine CID_9549171 CHEMBL1392894 CHEBI:9188 ZINC000254003405 MolPort-003-939-301 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 ZGVSETXHNHBTRK-UDJLNJFBSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C2OC2CCCCO2)OC1 C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015789 CID_119393 beta-Chaconine beta1-chaconine|β-chaconine|beta-chaconine CID_119393 ZINC000255287301 KC739QQ6OP SCHEMBL4822457 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 ZLSYCIYRYZUJCZ-MTXMLOAPSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6CCCCC6C5CC43)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C4CC4C3CC3CCCCN34)C2)OC1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015790 CID_131750862 Solacauline solacauline|Solacauline CID_131750862 OCC1OC(OC2COC(C(C2O)O)OC2COC(C(C2O)O)OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1O)O)O OCCOCOCCOCCC6O))O))OCCOCCC6O))O))OCCCCC=CCCC6CCCC6CCC5CC)CN5CCCC6))C))))))))))C))))))))C6))C))))))))))))))))CCC6O))O))O InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3 WNUZFFNCQHQMDD-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8CCCCC8C7CC65)C4)CC3)CC2)CC1 C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C5CCC5C6CC6C5CC5CCCCN56)C4)OC3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;COC(OC)C;CC=C(C)C;CN(C)C IMPPAT3_PHYID015791 CID_12314974 (2R,3S)-rel-(+)-1,2,3,4-Tetrahydro-3-hydroxy-alpha,alpha,5,8-tetramethyl-2-naphthalenemethanol rishitinol|Rishitinol CID_12314974 OC1Cc2c(C)ccc(c2CC1C(O)(C)C)C OCCccC)cccc6CC%10CO)C)C)))))C InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 CHZJSQCDRSPCMD-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID015792 CID_21717951 Rishitinone rishitinone|Rishitinone CID_21717951 CHEBI:173711 ZINC000014450801 1C1B54357D O[C@H]1C[C@@H](C)[C@]2([C@H](C1)C(=O)C[C@H](C2)C(=C)C)C O[C@H]C[C@@H]C)[C@][C@H]C6)C=O)C[C@H]C6)C=C)C))))))C InChI=1S/C15H24O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15+/m1/s1 MZPGODIAQREELD-VVSAWPALSA-N CC1CCCC2CCCCC12 OC1CCCC2CCCCC12 O=C1CCCC2CCCCC12 CO;CC(=O)C;C=C(C)C IMPPAT3_PHYID015793 CID_101316886 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one barogenin|barogenin (25s-epimer of kryptogenin)|barogenin (25s-epimer of kryptogenin) CID_101316886 ZINC000118928393 OC[C@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C OC[C@H]CCC=O)[C@H][C@H]C=O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,25-,26-,27-/m0/s1 GDKGOXUWEBGZBY-CEEFRGMYSA-N CC1CC2CCC3C4CCCCC4CCC3C2C1 OC1CC2CCC3C4CCCCC4CCC3C2C1 O=C1CC2CCC3C4CCCCC4=CCC3C2C1 CO;CC(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID015794 CID_51351731 beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-D-Glcp sophorotriose CID_51351731 CHEBI:61762 OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CO)O[C@@H][C@H][C@@H]6O))O))CO)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1 UQBIAGWOJDEOMN-FYHZSNTMSA-N C1CCC(CC2CCCCC2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCCOC2)OC1 C1CCC(OC2CCCOC2OC2CCCOC2)OC1 CO;CO[C@@H](C)OC;COC(O)C IMPPAT3_PHYID015795 CID_10155076 1-Caffeoylquinic acid 1-caffeoyl-quinic acid|1-caffeoyl-quinic acid|1-caffeoylquinic acid CID_10155076 ZINC000031155033 O=C(OC1(C[C@@H](O)C([C@@H](C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=COCC[C@@H]O)C[C@@H]C6)O))O))))C=O)O))))/C=C/cccccc6)O))O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1 GWTUHAXUUFROTF-AVXJPILUSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 c/C=C/C(=O)OC;CO;CC(=O)O;cO IMPPAT3_PHYID015796 CID_20055295 k-Strophanthoside k-strophanthoside CID_20055295 CHEMBL538442 ZINC000255212104 8141H9654J SCHEMBL3866065 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1 GILGYKHFZXQALF-FBPIOBPTSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1;CC=O;CO[C@@H](C)OC IMPPAT3_PHYID015797 CID_131751401 Solanolone solanolone CID_131751401 CHEBI:174654 OC1CCC2C(C1O)c1cc(C)c(cc1C(=O)C2O)O OCCCCCC6O))cccC)ccc6C=O)C%10O)))))O InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3 MBBMNXMKZBEZIP-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 CO;cC(=O)C;cO IMPPAT3_PHYID015798 CID_44256967 Petanin petanin|Petanin CID_44256967 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,27?,28?,31-,32-,33+,34?,35-,36?,37?,38?,39+,41-,42-,43-/m1/s1 BXEZTCOKOLHMKY-ABWSONMJSA-O CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1 OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1 CO;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC;c[o+]c;cOC IMPPAT3_PHYID015799 CID_101615018 Tuberoside C tuberoside c|Tuberoside C CID_101615018 OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CCC(CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18?,19-,20-,22?,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 HDXIQHTUNGFJIC-FYWNQNALSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID015800 CID_10581523 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol tuberoside d|Tuberoside D CID_10581523 ZINC000255259934 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 PTMUTMGEBGQTEJ-IZWCFNPMSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID015801 CID_101617480 Tuberoside F tuberoside f CID_101617480 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19?,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1 KNZSXKKCTOYLSV-OBMJQXORSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;C[C@](O)(C)OC IMPPAT3_PHYID015802 CID_101638269 Tuberonone tuberonone|Tuberonone CID_101638269 CHEBI:173723 ZINC000100783333 CC([C@@H]1C[C@@H](O)C(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C)C CC[C@@H]C[C@@H]O)C=C)[C@H][C@H]6[C@H]CC5))C=O)C)))))))))C InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 JNIVOKDEGVTPPC-ZQNQSHIBSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 CO;C=C(C)C;CC(C)=O IMPPAT3_PHYID015803 CID_5312780 24-Hydroxytetracosanoic acid 24-hydroxy-tetracosanoic-acid CID_5312780 CHEBI:76930 ZINC000014510325 SCHEMBL1315859 OCCCCCCCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27) OVBKVWSHXDCSTK-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015804 CID_5312785 26-Hydroxyhexacosanoic acid 26-hydroxy-hexacosanoic-acid CID_5312785 CHEBI:76325 SCHEMBL1700807 OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29) GGDUSUKUCOFETL-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015805 CID_5312786 28-Hydroxyoctacosanoic acid 28-hydroxy-octacosanoic-acid CID_5312786 CHEBI:84863 SCHEMBL1950996 OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O OCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31) DQDKWDYKDPDWMY-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015806 CID_76168 2-Chlorodiazepam 2'-chloro-diazepam CID_76168 CHEMBL268248 ZINC000001022020 070818R7PB SCHEMBL7486030 MolPort-019-736-689 Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl Clcccccc6)C=NCC=O)N7C)))))cccccc6Cl InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3 VPAYQWRBBOGGPY-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C2CCCCC2C1 OC1CNC(C2CCCCC2)C2CCCCC2N1 O=C1CN=C(c2ccccc2)c2ccccc2N1 cCl;cC(c)=NC;cN(C)C(=O)C IMPPAT3_PHYID015807 CID_57418214 (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol (2z,6e)-3,7,11,15,19-pentamethyl-2,6-eicosadien-1-ol CID_57418214 OC/C=C(/CC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)\C OC/C=C/CC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C)))))\C InChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+ QVAALZYWZYXTTP-OCQYTUGVSA-N CO;C/C=C(/C)C IMPPAT3_PHYID015808 CID_44259287 Peruvianoside III 2-o-beta-d-glucopyranside-rutin CID_44259287 OCC1O[C@@H](OC2[C@@H](OC([C@@H]([C@@H]2O)O)CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OC[C@@H]OC[C@@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,21-,23?,24-,25-,26-,27?,30?,31+,32-,33-/m0/s1 MNMUPTOJETVJCW-MADLQKIRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1 O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID015809 CID_539544 6,10-Dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-6,9-dien-8-one anhydro-beta-rotunol CID_539544 O=C1C=C(C)C2(C(=C1)C)CCC(C2)C(=C)C O=CC=CC)CC=C6)C))CCCC5)C=C)C InChI=1S/C15H20O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7-8,13H,1,5-6,9H2,2-4H3 JZRJXZHBHSDLDS-UHFFFAOYSA-N CC1CCC2(CCCC2)CC1 OC1CCC2(CCCC2)CC1 O=C1C=CC2(C=C1)CCCC2 CC1=CC(=O)C=C(C)C1;C=C(C)C IMPPAT3_PHYID015810 CID_182318 Solanid-5-en-3-yl 3-O-hexopyranosylhexopyranoside β-solanine|beta-solanine CID_182318 OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCC[C@]C=CC[C@@H]C6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/t18-,19+,21?,22+,23?,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 OCVQAFQRXHOFMV-YQMNFDKMSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C2)OC1 C1=C2CC(OC3CC(OC4CCCCO4)CCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015811 CID_5281204 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid o-beta-d-glucopyranoside---tuberonic acid CID_5281204 ZINC000004642926 OC[C@H]1O[C@@H](OCC/C=C\C[C@@H]2[C@H](CCC2=O)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC/C=C\C[C@@H][C@H]CCC5=O))))CC=O)O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 JFDNMLUPLXZXGV-RKAGECJXSA-N CC1CCCC1CCCCCCC1CCCCC1 OC1CCCC1CCCCCOC1CCCCO1 O=C1CCCC1CC=CCCOC1CCCCO1 CO;CO[C@@H](C)OC;C/C=C\C;CC(=O)C;CC(=O)O IMPPAT3_PHYID015812 CID_129829804 Trigalactosylglycerol trigalactosylglycerol CID_129829804 OC[C@H]1OC([C@@H]([C@H]([C@H]1O)O)O)C(C(C1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)(CO)O)(C1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O OC[C@H]OC[C@@H][C@H][C@H]6O))O))O))CCCO[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))CO))O))CO[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))O InChI=1S/C21H38O18/c22-1-5-8(26)11(29)14(32)17(37-5)20(35,4-25)21(36,18-15(33)12(30)9(27)6(2-23)38-18)19-16(34)13(31)10(28)7(3-24)39-19/h5-19,22-36H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15-,16-,17?,18?,19?,20?,21?/m1/s1 KQFUYRNDJMVQKK-AEGDHBCISA-N C1CCC(CC(C2CCCCC2)C2CCCCC2)CC1 C1CCC(CC(C2CCCCO2)C2CCCCO2)OC1 C1CCC(CC(C2CCCCO2)C2CCCCO2)OC1 CO;COC IMPPAT3_PHYID015813 CID_54070565 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]hexan-1-one xylosyl glucose CID_54070565 OC[C@H]([C@H]([C@@H]([C@H](C(=O)C1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O OC[C@H][C@H][C@@H][C@H]C=O)COC[C@H][C@@H][C@H]6O))O))O))))))O))O))O))O InChI=1S/C11H20O10/c12-1-3(13)5(15)7(17)8(18)10(20)11-9(19)6(16)4(14)2-21-11/h3-9,11-19H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,11?/m1/s1 MGDBDYSQAXSLKB-QJDGVKNDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CC(C)=O;COC IMPPAT3_PHYID015814 CID_21123844 gamma-Chaconine γ-chaconine CID_21123844 CHEBI:176052 GGO73MR9P5 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 IDGKMGZVTKHZDA-OSCYGWHCSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6CCCCC6C5CC43)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C4CC4C3CC3CCCCN34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015815 CID_20841681 gamma-Solanine γ-solanine CID_20841681 LKD226IDCZ OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1 IDGKMGZVTKHZDA-XTTMRYAPSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6CCCCC6C5CC43)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C4CC4C3CC3CCCCN34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID015816 CID_79043 Carane carane|caranes|cis-carane CID_79043 CHEBI:35663 SCHEMBL8893 MolPort-035-881-860 CC1CCC2C(C1)C2(C)C CCCCCCC6)C3C)C InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 BWRHOYDPVJPXMF-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1CCC2CC2C1 IMPPAT3_PHYID015817 CID_77466 1,3-Cyclopentanedione 1,3-cyclopentanedione CID_77466 CHEMBL224233 CHEBI:41456 ZINC000003861294 98107S5K06 SCHEMBL73117 MolPort-000-002-566 O=C1CCC(=O)C1 O=CCCC=O)C5 InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2 LOGSONSNCYTHPS-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)C1 O=C1CCC(=O)C1 CC(=O)C IMPPAT3_PHYID015818 CID_610035 4-(1-Methylpiperidin-4-yl)benzene-1,2-diol 1-methyl-4[4,5-dihydroxyphenyl]-hexahydropyridine CID_610035 CHEMBL321432 ZINC000026943585 SCHEMBL8381137 CN1CCC(CC1)c1ccc(c(c1)O)O CNCCCCC6))cccccc6)O))O InChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3 JKYGPAJMFOJYKA-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCNCC2)CC1 c1ccc(C2CCNCC2)cc1 CN(C)C;cO IMPPAT3_PHYID015819 CID_519330 1-Ethyl-3-methyladamantane 1-methyl-3-ethyladamantane CID_519330 SCHEMBL1938937 CCC12CC3CC(C1)CC(C2)(C3)C CCCCCCCC6)CCC8)C6)C InChI=1S/C13H22/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13/h10-11H,3-9H2,1-2H3 HUCLCMAVGXHPPK-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID015820 CID_29566 Taurolidine taurolidine CID_29566 CHEMBL2105420 CHEBI:135173 ZINC000019322537 8OBZ1M4V3V SCHEMBL65313 MolPort-005-935-358 O=S1(=O)CCN(CN1)CN1CCS(=O)(=O)NC1 O=S=O)CCNCN6))CNCCS=O)=O)NC6 InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2 AJKIRUJIDFJUKJ-UHFFFAOYSA-N CC1(C)CCC(CC2CCC(C)(C)CC2)CC1 OS1(O)CCN(CN2CCS(O)(O)NC2)CN1 O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1 O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1 IMPPAT3_PHYID015821 CID_16217 Tetradecylamine 1-tetradecanamine CID_16217 CHEMBL110011 CHEBI:165595 ZINC000001545440 NOM20L9LFT SCHEMBL27093 MolPort-003-939-509 CCCCCCCCCCCCCCN CCCCCCCCCCCCCCN InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3 PLZVEHJLHYMBBY-UHFFFAOYSA-N CN IMPPAT3_PHYID015822 CID_5364714 (Z)-9-Tetradecenyl acetate (z)-9-tetradecen-1-ol, acetate CID_5364714 ZINC000012405099 TN9973W29F SCHEMBL434446 CCCC/C=C\CCCCCCCCOC(=O)C CCCC/C=C\CCCCCCCCOC=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3/b7-6- XXPBOEBNDHAAQH-SREVYHEPSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID015823 CID_189066 Solidagenone solidagenone|Solidagenone CID_189066 CHEMBL3138675 O=C1C=C(C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 O=CC=CC)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCccocc5 InChI=1S/C20H28O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-13,17,22H,5-6,8-10H2,1-4H3/t17-,19-,20+/m0/s1 XDYGCIOWNPNVIH-YSIASYRMSA-N CC1CCC(CCC2CCCC2)C2CCCCC12 OC1CCC(CCC2CCOC2)C2CCCCC12 O=C1C=CC(CCc2ccoc2)C2CCCCC12 CC(=CC(=O)C)C;CO;coc IMPPAT3_PHYID015824 CID_101020761 Solidagolactone solidagolactone|Solidagolactone CID_101020761 O=C1CC[C@@]2(O1)C(=CC(=O)[C@@H]1[C@]2(C)CCCC1(C)C)C O=CCC[C@@]O5)C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C InChI=1S/C17H24O3/c1-11-10-12(18)14-15(2,3)7-5-8-16(14,4)17(11)9-6-13(19)20-17/h10,14H,5-9H2,1-4H3/t14-,16-,17+/m0/s1 WNABRZDCNOLZTC-BHYGNILZSA-N CC1CCC2(CCC(C)C3CCCCC32)C1 OC1CCC2(CCC(O)C3CCCCC32)O1 O=C1CCC2(C=CC(=O)C3CCCCC32)O1 CC(=O)OC;CC(=CC(=O)C)C IMPPAT3_PHYID015825 CHEMSPIDER_23254420 Calamenene A calamenene a CC([C@@H]1CC[C@@H](c2c1cc(C)cc2)C)C.CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl CC[C@@H]CC[C@@H]cc6ccC)cc6))))))C)))))C.CCCNC=O)ncncc5))))))CCOccCl)cccc6Cl)))Cl InChI=1S/C15H16Cl3N3O2.C15H22/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h3,5,8-10H,2,4,6-7H2,1H3;5,7,9-10,12-13H,6,8H2,1-4H3/t;12-,13-/m.0/s1 CQKWPWYAIVLJQZ-GSFLQJLQSA-N cCl;cn(C(=O)N(C)C)c;cnc;cOC IMPPAT3_PHYID015826 CID_91747179 Salvia-4(14),5-dien-1beta-ol salvia-4(14),5-dien-1beta-ol CID_91747179 C=C1CC[C@H](C2C(=C1)[C@@H](CC2)C(C)C)O C=CCC[C@H]CC=C7)[C@@H]CC5))CC)C)))))O InChI=1S/C14H22O/c1-9(2)11-5-6-12-13(11)8-10(3)4-7-14(12)15/h8-9,11-12,14-15H,3-7H2,1-2H3/t11-,12?,14+/m0/s1 MKZJFJDDLDDOPO-HFUMIRBISA-N CC1CCCC2CCCC2C1 CC1CCCC2CCCC2C1 C=C1C=C2CCCC2CCC1 C=C(C)C=C(C)C;CO IMPPAT3_PHYID015827 CID_12442765 Polygalic acid polygalic acid CID_12442765 ZINC000095869726 XCC6WEA55L MolPort-039-338-865 O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C O[C@H]C[C@@]C)[C@H][C@][C@H]6O))C)C=O)O)))CC[C@@][C@@H]6CCC=C6CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1 VZRKWGPIZJDNHC-LUNVCWBOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 CO;CC(=O)O;CC(=C(C)C)C IMPPAT3_PHYID015828 CID_3086545 Virgaureasaponin 1 virgaureasaponin 1|Virgaureasaponin 1 CID_3086545 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@]C[C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30?,31+,32+,33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59+/m0/s1 CIWGZAMPYZZVBR-KPUDMCNWSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID015829 CID_102061615 Virgaureasaponin 2 virgaureasaponin 2|Virgaureasaponin 2 CID_102061615 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C65H106O32/c1-23-35(72)39(76)43(80)54(87-23)93-49-29(70)21-86-53(46(49)83)92-48-25(3)89-55(45(82)42(48)79)95-51-41(78)36(73)24(2)88-58(51)97-59(85)65-15-14-60(4,5)16-27(65)26-10-11-33-61(6)17-28(69)52(62(7,22-68)32(61)12-13-63(33,8)64(26,9)18-34(65)71)96-57-47(84)50(38(75)31(20-67)91-57)94-56-44(81)40(77)37(74)30(19-66)90-56/h10,23-25,27-58,66-84H,11-22H2,1-9H3/t23-,24+,25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1 ZMXMZAWKRXPNCN-LYVTYZDTSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID015830 CID_101612323 Virgaureasaponin 3 virgaureasaponin 3|Virgaureasaponin 3 CID_101612323 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C71H116O36/c1-24-37(78)42(83)47(88)59(95-24)104-55-44(85)38(79)25(2)96-63(55)102-53-31(76)22-94-58(50(53)91)101-52-27(4)98-60(49(90)46(52)87)105-56-45(86)39(80)26(3)97-64(56)107-65(93)71-16-15-66(5,6)17-29(71)28-11-12-35-67(7)18-30(75)57(68(8,23-74)34(67)13-14-69(35,9)70(28,10)19-36(71)77)106-62-51(92)54(41(82)33(21-73)100-62)103-61-48(89)43(84)40(81)32(20-72)99-61/h11,24-27,29-64,72-92H,12-23H2,1-10H3/t24-,25+,26-,27+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,67+,68+,69-,70-,71-/m1/s1 OPXFQZAHGUCWAP-DDFMAUBJSA-N CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 OC(OC1OCCCC1OC1CCC(OC2CC(OC3OCCCC3OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 O=C(OC1OCCCC1OC1CCC(OC2CC(OC3OCCCC3OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CO[C@@H](OC)C IMPPAT3_PHYID015831 CID_12314427 Polygalacic acid virgaureagenin g CID_12314427 ZINC000038154868 SCHEMBL1049549 MolPort-020-005-851 OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H]O)[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1 KGGGRGBDMBZXKF-PWFIOIGMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015832 CID_156073 Leiocarposide leiocarposide|Leiocarposide CID_156073 CHEBI:6403 ZINC000004098873 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)ccO)cccc6OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 WQQJTVODGXZMHF-WRXRYXBBSA-N CC(CCC1CCCCC1CC1CCCCC1)C1CCCC(CC2CCCCC2)C1 OC(OCC1CCCCC1OC1CCCCO1)C1CCCC(OC2CCCCO2)C1 O=C(OCc1ccccc1OC1CCCCO1)c1cccc(OC2CCCCO2)c1 CO;cO[C@@H](C)OC;cC(=O)OC;cO;cOC IMPPAT3_PHYID015833 CID_180953 Virgaureoside A virgaureoside a|Virgaureoside A CID_180953 ZINC000140830787 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O14/c27-9-16-18(29)20(31)22(33)25(39-16)37-14-7-3-1-5-12(14)11-36-24(35)13-6-2-4-8-15(13)38-26-23(34)21(32)19(30)17(10-28)40-26/h1-8,16-23,25-34H,9-11H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 JGBPNQSHUMFCHA-RHYMDBNLSA-N CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1CC1CCCCC1 OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1OC1CCCCO1 O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1OC1CCCCO1 CO;cO[C@@H](C)OC;cC(=O)OC IMPPAT3_PHYID015834 CID_11507 3-Methylhexane 3-methylhexane CID_11507 CHEMBL31377 CHEBI:143848 1J3ZK6L6VY SCHEMBL38448 MolPort-002-502-003 CCCC(CC)C CCCCCC))C InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 VLJXXKKOSFGPHI-UHFFFAOYSA-N IMPPAT3_PHYID015835 CID_15656 trans-1,3-Dimethylcyclopentane trans-1,3-dimethylcyclopentane CID_15656 ZINC000002036127 SCHEMBL598517 C[C@@H]1CC[C@H](C1)C C[C@@H]CC[C@H]C5)C InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1 XAZKFISIRYLAEE-RNFRBKRXSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID015836 CID_252359 trans-1,2-Dimethylcyclopentane trans-1,2-dimethylcyclopentane CID_252359 ZINC000071775223 942K50C92R SCHEMBL597949 C[C@@H]1CCC[C@H]1C C[C@@H]CCC[C@H]5C InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1 RIRARCHMRDHZAR-RNFRBKRXSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID015837 CID_542174 1-Methoxy-3-(2-hydroxyethyl)nonane 3-(2-methoxyethyl)-1-nonanol CID_542174 CCCCCCC(CCOC)CCO CCCCCCCCCOC))))CCO InChI=1S/C12H26O2/c1-3-4-5-6-7-12(8-10-13)9-11-14-2/h12-13H,3-11H2,1-2H3 ASCRDHSJOXDMSO-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID015838 CID_20393 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid mono(2-ethylhexyl) phthalate|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid CID_20393 CHEMBL1867438 CHEBI:17243 FU2EWB60RT SCHEMBL472689 MolPort-006-116-162 CCCCC(COC(=O)c1ccccc1C(=O)O)CC CCCCCCOC=O)cccccc6C=O)O)))))))))))CC InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) DJDSLBVSSOQSLW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cC(=O)O IMPPAT3_PHYID015839 CID_15628138 Sonchuionoside A sonchuionoside a|Sonchuionoside A CID_15628138 OC[C@H]1O[C@@H](OC2C(O)CC(C(=C2C)/C=C/C(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCO)CCC=C6C))/C=C/C=O)C)))))C)C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12?,13-,14-,15+,16-,17?,18+/m1/s1 XSVHCRJRFKFCSN-WPOLHJTHSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1=CC(OC2CCCCO2)CCC1 CO;CO[C@@H](C)OC;CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID015840 CID_15628144 (E)-4-[3-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one sonchuionoside c CID_15628144 OC[C@H]1O[C@@H](OC2CC(C)(C)C(=C(C2O)C)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCC)C)C=CC6O))C))/C=C/C=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12?,13-,14?,15-,16+,17-,18-/m1/s1 BLQCWBCWZFDGBW-FYPWDEGBSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 C1=CCC(OC2CCCCO2)CC1 CO;CO[C@@H](C)OC;CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID015841 CID_13855752 Sonchuside D 1-o-beta-d-glucopyranoside-1-hydroxy-4(15),11(13)-eudesmadien-12,6-olide|sonchuside d|Sonchuside D CID_13855752 ZINC000034171146 OC[C@H]1O[C@@H](O[C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@@H]2[C@@H]3OC(=O)C2=C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H30O8/c1-9-4-5-13(28-20-17(25)16(24)15(23)12(8-22)27-20)21(3)7-6-11-10(2)19(26)29-18(11)14(9)21/h11-18,20,22-25H,1-2,4-8H2,3H3/t11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 QSICJOYMTYAQST-FODMJVDISA-N CC1CC2C(CCC3C(CC4CCCCC4)CCC(C)C32)C1C CC1CCC(OC2CCCCO2)C2CCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCC(=C)C12 CO;CO[C@@H](C)OC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID015842 CID_15628117 Sonchuside E sonchuside e|Sonchuside E CID_15628117 ZINC000523042042 O=C[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=C[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H30O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,10-18,20,23-26H,1,3-6,8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 KNNCRAFUQKPIRD-UWRNWCSGSA-N CC1CC2C(CCC3C(CC4CCCCC4)CCCC32)C1C CC1C(O)OC2C1CCC1C(OC3CCCCO3)CCCC12 C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCCC12 CC=O;C=C1CCOC1=O;CO[C@@H](C)OC;CO IMPPAT3_PHYID015843 CID_15628122 Sonchuside F sonchuside f|Sonchuside F CID_15628122 OC[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h10-18,20,22-26H,1,3-8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 KICWVYURWOVHAU-UWRNWCSGSA-N CC1CC2C(CCC3C(CC4CCCCC4)CCCC32)C1C CC1C(O)OC2C1CCC1C(OC3CCCCO3)CCCC12 C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCCC12 CO;C=C1CCOC1=O;CO[C@@H](C)OC IMPPAT3_PHYID015844 CID_101833771 Sonchuside G sonchuside g|Sonchuside G CID_101833771 O=C[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC[C@H]([C@@H]1CC2)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O O=C[C@@H]CC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))C))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H34O8/c1-10-9-27-19-12(10)5-6-21(2)14(4-3-11(7-22)15(19)21)29-20-18(26)17(25)16(24)13(8-23)28-20/h7,10-20,23-26H,3-6,8-9H2,1-2H3/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19+,20+,21+/m1/s1 NHSCYOOZTSLZBS-XOBDASQOSA-N C1CCC(CC2CCCC3C4CCCC4CCC23)CC1 C1CCC(OC2CCCC3C2CCC2CCOC23)OC1 C1CCC(OC2CCCC3C2CCC2CCOC23)OC1 CC=O;COC;CO[C@@H](C)OC;CO IMPPAT3_PHYID015845 CID_15628130 Sonchuside H sonchuside h|Sonchuside H CID_15628130 ZINC000255208723 OC[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 FALKIRIZGCTQBY-PNTLOSRKSA-N CC1CC2CCC3C(CC4CCCCC4)CCCC3C2C1 OC1CC2CCC3C(OC4CCCCO4)CCCC3C2O1 O=C1CC2CCC3C(OC4CCCCO4)CCCC3C2O1 CO;COC(=O)C;CO[C@@H](C)OC IMPPAT3_PHYID015846 CID_15628134 Sonchuside I sonchuside i|Sonchuside I CID_15628134 ZINC000255239676 OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H]([C@]3([C@H]2[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 MWWKPIIWLZOHJI-UYJJNELGSA-N CC1CC2CCC3CCCC(CCC4CCCCC4)C3C2C1 OC1CC2CCC3CCCC(COC4CCCCO4)C3C2O1 O=C1CC2CCC3CCCC(COC4CCCCO4)C3C2O1 CO;CO[C@@H](C)OC;COC(=O)C IMPPAT3_PHYID015847 CID_101713 D-glycero-D-ido-Heptonic acid heptonic acid CID_101713 SCHEMBL3091 OCC(C(C(C(C(C(=O)O)O)O)O)O)O OCCCCCCC=O)O))O))O))O))O))O InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15) KWMLJOLKUYYJFJ-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015848 CID_131676079 (1S,9S,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one baptifoline CID_131676079 O[C@H]1CCN2[C@H](C1)[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2 O[C@H]CCN[C@H]C6)[C@H]C[C@@H]C6)cnC6)c=O)ccc6 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14+/m0/s1 AOOCSKCGZYCEJX-ZJQBRPOHSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=c1cccc2n1CC1CC2CN2CCCCC12 CO;CN(C)C;cn(c)C;c=O IMPPAT3_PHYID015849 CID_442827 Trifolirhizin (-)-maackiain-3-o-glucoside|trifolirhizin|Trifolirhizin CID_442827 CHEMBL454878 CHEBI:9714 ZINC000004098749 MolPort-001-742-236 OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 VGSYCWGXBYZLLE-QEEQPWONSA-N C1CCC(CC2CCC3C(CCC4C5CC6CCCC6CC5CC34)C2)CC1 C1CCC(OC2CCC3C(C2)OCC2C4CC5OCOC5CC4OC32)OC1 c1cc2c(cc1OC1CCCCO1)OCC1c3cc4c(cc3OC21)OCO4 CO;cO[C@@H](C)OC;cOC;c1cOCO1 IMPPAT3_PHYID015850 CID_5318581 Isokurarinone isokurarinone CID_5318581 SCHEMBL904467 MolPort-044-727-445 COc1cc(O)ccc1C1CC(=O)c2c(O1)c(CC(C(=C)C)CC=C(C)C)c(cc2O)O COcccO)ccc6CCC=O)ccO6)cCCC=C)C))CC=CC)C))))))ccc6O)))O InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3 YLTPWCZXKJSORQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;cC(=O)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID015851 CID_9910234 Sophoraflavone G sophoraflavone g CID_9910234 CHEMBL479477 SCHEMBL17626648 CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C CC=CCCC=C)C))CccO)cccc6O[C@@H]CC6=O)))cccccc6O)))O)))))))))O)))))))))C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s1 XRYVAQQLDYTHCL-GMTBNIFVSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;C=C(C)C;cO;cOC;cC(=O)C IMPPAT3_PHYID015852 CID_5318893 Kushenol D kushenol d CID_5318893 SCHEMBL564117 COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)CC(C(=C)C)CC=C(C)C COcccO)ccc6C=O)/C=C/cccccc6OC))))O)))))))))O))CCC=C)C))CC=CC)C InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+ LZSUTCMOKIJOBI-ZRDIBKRKSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;cO;c/C=C/C(c)=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID015853 CID_5481237 Kushenol C kushenol c CID_5481237 ZINC000033832193 SCHEMBL564580 MolPort-039-338-716 CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)O)O)C CC=CC[C@@H]C=C)C))CccO)cccc6occccccc6O)))O)))))cc6=O))O))))))O)))))))))C InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1 WAAPHYJTKSTXSX-CQSZACIVSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 CC=C(C)C;C=C(C)C;cO;coc;c=O IMPPAT3_PHYID015854 CID_5491513 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy- sophoraflavone b CID_5491513 ZINC000095918697 OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1 GSZUGBAEBARHAW-YMQHIKHWSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID015855 CID_115269 Sophocarpine sophocarpine|Sophocarpine CID_115269 CHEMBL377725 ZINC000003881784 MolPort-002-507-290 O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 O=CC=CC[C@H]N6C[C@@H]CCCN[C@@H]6[C@@H]%10CCC6 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 AAGFPTSOPGCENQ-JLNYLFASSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1C=CCC2C3CCCN4CCCC(CN12)C34 CN1CCC=CC1=O;CN(C)C IMPPAT3_PHYID015856 CID_165549 Sophoridine Sophoridine|sophoridine CID_165549 CHEMBL1824581 ZINC000003881785 W5S1M800J7 SCHEMBL564578 MolPort-002-507-291 O=C1CCC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3 O=CCCC[C@H]N6C[C@H]CCCN[C@@H]6[C@@H]%10CCC6 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 ZSBXGIUJOOQZMP-BHPKHCPMSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1CCCC2C3CCCN4CCCC(CN12)C34 CC(=O)N(C)C;CN(C)C IMPPAT3_PHYID015857 CID_24721085 Sophocarpidine oxysophocarpine CID_24721085 ZINC000238809353 58BVU7200M MolPort-027-720-641 O=C1C=CC[C@H]2N1C[C@@H]1CCC[N@@+]3([C@@H]1[C@@H]2CCC3)[O-] O=CC=CC[C@H]N6C[C@@H]CCC[N@@+][C@@H]6[C@@H]%10CCC6)))))[O-] InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1 QMGGMESMCJCABO-JARXUMMXSA-N CC1CCCC2C1CC1CCCC3CCCC2C31 OC1CCCC2C3CCCN4CCCC(CN12)C34 O=C1C=CCC2C3CCC[NH+]4CCCC(CN12)C34 CN1CCC=CC1=O;C[N@@+]([O-])(C)C IMPPAT3_PHYID015858 CID_621307 Baptifoline (-)-baptifoline CID_621307 OC1CCN2C(C1)C1CC(C2)c2n(C1)c(=O)ccc2 OCCCNCC6)CCCC6)cnC6)c=O)ccc6 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 AOOCSKCGZYCEJX-UHFFFAOYSA-N CC1CCCC2C3CC4CCCCC4C(C3)CC12 OC1CCCC2C3CC(CN12)C1CCCCN1C3 O=c1cccc2n1CC1CC2CN2CCCCC12 CO;CN(C)C;cn(c)C;c=O IMPPAT3_PHYID015859 CID_7014 (+)-Sparteine pachycarpine|Pachycarpine|(+)-sparteine CID_7014 CHEMBL412873 ZINC000000156956 SCHEMBL847129 MolPort-003-873-295 C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 CCC[C@@H]NC6)C[C@H]C[C@@H]6CN[C@@H]6CCCC6 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 SLRCCWJSBJZJBV-TUVASFSCSA-N C1CCC2C(C1)CC1CC2CC2CCCCC21 C1CCN2CC3CC(CN4CCCCC34)C2C1 C1CCN2CC3CC(CN4CCCCC34)C2C1 CN(C)C IMPPAT3_PHYID015860 CID_589870 N-Formylcytisine Cytisine N-formyl|Cytisine, N-formyl|n-formylcytisine CID_589870 CHEMBL1433686 MolPort-009-752-666 O=CN1CC2CC(C1)c1n(C2)c(=O)ccc1 O=CNCCCCC6)cnC6)c=O)ccc6 InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2 PCYQRXYBKKZUSR-UHFFFAOYSA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=c1cccc2n1CC1CNCC2C1 CN(C=O)C;cn(c)C;c=O IMPPAT3_PHYID015861 CID_442963 (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one rhombifoline|Rhombifoline CID_442963 MolPort-046-790-400 C=CCCN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 C=CCCNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6 InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13-/m0/s1 ZVTFRRVBMAUIQW-STQMWFEESA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=c1cccc2n1CC1CNCC2C1 C=CC;CN(C)C;cn(c)C;c=O IMPPAT3_PHYID015862 CID_484588 Euchrestaflavanone A euchrestaflavanone a|Euchrestaflavanone A CID_484588 CHEMBL256340 MolPort-044-754-118 CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cCC=CC)C))))ccc6O)))O)))))))))))))C InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3/t23-/m0/s1 BMIMEYWWZBBDCM-QHCPKHFHSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 CC=C(C)C;cO;cC(=O)C;cOC IMPPAT3_PHYID015863 CID_15838234 Unanisoflavan unanisoflavan CID_15838234 C=CC(c1cc(C2COc3c(C2)ccc(c3)O)c(c(c1OC)O)OC)(C)C C=CCcccCCOccC6)cccc6)O)))))))))ccc6OC)))O))OC))))))C)C InChI=1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3 VNLILVLACYXYJO-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 C=CC;cOC;cO IMPPAT3_PHYID015864 CID_442941 Argentine argentine CID_442941 ZINC000100900255 O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 O=CNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6)))))))))))NC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6 InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1 AILDTIZEPVHXBF-XSLAGTTESA-N CC1CCCC2C3CC(CC(C(C)C4CC5CC(C4)C4CCCC(C)C4C5)C3)CC12 OC(N1CC2CC(C1)C1CCCC(O)N1C2)N1CC2CC(C1)C1CCCC(O)N1C2 O=C(N1CC2CC(C1)c1cccc(=O)n1C2)N1CC2CC(C1)c1cccc(=O)n1C2 CN(C(=O)N(C)C)C;cn(c)C;c=O IMPPAT3_PHYID015865 CID_15138471 Sophoronol sophoronol|Sophoronol CID_15138471 CHEMBL550446 COc1c2C=CC(Oc2ccc1C1(O)COc2c(C1=O)c(O)cc(c2)O)(C)C COccC=CCOc6ccc%10CO)COccC6=O))cO)ccc6)O))))))))))))))C)C InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3 SYJLLCMGTNPNAB-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 cOC;cC=CC;CO;cC(=O)C;cO IMPPAT3_PHYID015866 CID_10478290 Isosophoranone isosophoranone|Isosophoranone CID_10478290 CHEMBL3747601 MolPort-028-610-188 COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1=O)c(O)c(c(c2)O)CC=C(C)C COcccccc6CC=CC)C)))))O))))CCOccC6=O))cO)ccc6)O))CC=CC)C InChI=1S/C26H30O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3 ARNVYCOTFWJTBS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;CC=C(C)C;cO;cC(=O)C IMPPAT3_PHYID015867 CID_44257392 Isosophoronol isosophoronol|Isosophoronol CID_44257392 COc1c(ccc2c1C=CC(O2)(C)C)C1COc2c(C1=O)c(O)cc(c2)O COcccccc6C=CCO6)C)C))))))))CCOccC6=O))cO)ccc6)O InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3 OZWAYRPZCFAHRV-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2 cOC;cC=CC;cC(=O)C;cO IMPPAT3_PHYID015868 CID_6475921 Sophoraflavanone A sophoraflavanone a|Sophoraflavanone A CID_6475921 CHEMBL490697 CHEBI:70023 ZINC000005854068 C/C(=C\Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)/CCC=C(C)C C/C=C\CccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O)))))))/CCC=CC)C InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1 GOAUTULGLLBZSR-YLLUOSTHSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 C/C=C(\C)C;cO;cOC;cC(=O)C;CC=C(C)C IMPPAT3_PHYID015869 CID_44260109 2'-Hydroxy-4'-methoxy-5,6-methylenedioxy-2-phenylbenzofuran 2-(2'-hydroxy-4'-methoxy-phenyl)-5,6-methylenedioxybenzofuran CID_44260109 ZINC000013340095 COc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1 COcccccc6)O))coccc5)cccc6)OCO5 InChI=1S/C16H12O5/c1-18-10-2-3-11(12(17)6-10)14-4-9-5-15-16(20-8-19-15)7-13(9)21-14/h2-7,17H,8H2,1H3 ZSGMWCFFXCOFPM-UHFFFAOYSA-N C1CCC(C2CC3CC4CCCC4CC3C2)CC1 C1CCC(C2CC3CC4OCOC4CC3O2)CC1 c1ccc(-c2cc3cc4c(cc3o2)OCO4)cc1 cOC;cO;coc;c1cOCO1 IMPPAT3_PHYID015870 CID_10265117 2',4'-Dihydroxy-5,6-methylenedioxy-2-phenylbenzofuran 2-(2',4'-dihydroxyphenyl)-5,6-methylenedioxybenzofuran CID_10265117 CHEMBL524490 ZINC000013341373 SCHEMBL21916054 Oc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1 Occcccc6)O))coccc5)cccc6)OCO5 InChI=1S/C15H10O5/c16-9-1-2-10(11(17)5-9)13-3-8-4-14-15(19-7-18-14)6-12(8)20-13/h1-6,16-17H,7H2 UACAJEAOMACMMU-UHFFFAOYSA-N C1CCC(C2CC3CC4CCCC4CC3C2)CC1 C1CCC(C2CC3CC4OCOC4CC3O2)CC1 c1ccc(-c2cc3cc4c(cc3o2)OCO4)cc1 cO;coc;c1cOCO1 IMPPAT3_PHYID015871 CID_3716901 N-acetylcytisine n-acetylcytisine CID_3716901 CHEMBL1513538 CC(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1 CC=O)NCCCCC6)cnC6)c=O)ccc6 InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3 WCRIKJOQMRFVPX-UHFFFAOYSA-N CC1CCCC2C3CCCC(C3)CC12 OC1CCCC2C3CNCC(C3)CN12 O=c1cccc2n1CC1CNCC2C1 CC(=O)N(C)C;cn(c)C;c=O IMPPAT3_PHYID015872 CID_44257494 Sophoracarpan A sophoracarpan a|Sophoracarpan A CID_44257494 COC1Oc2cc(O)ccc2C2C1c1ccc(cc1O2)OC COCOcccO)ccc6CC%10cccccc6O9)))OC InChI=1S/C17H16O5/c1-19-10-4-6-11-14(8-10)21-16-12-5-3-9(18)7-13(12)22-17(20-2)15(11)16/h3-8,15-18H,1-2H3 VDHFFCPQILOKFG-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)OC1C3CCCCC3OCC21 c1ccc2c(c1)OC1c3ccccc3OCC21 cOC(OC)C;cO;cOC IMPPAT3_PHYID015873 CID_442822 Sophoraisoflavanone A sophoraisoflavanone a|Sophoraisoflavanone A CID_442822 COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1=O)c(O)cc(c2)O COcccccc6CC=CC)C)))))O))))CCOccC6=O))cO)ccc6)O InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3 AALISTBXLBQUEH-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;CC=C(C)C;cO;cC(=O)C IMPPAT3_PHYID015874 CID_15730565 5,7-Dihydroxy-8,2',4',5'-tetramethoxy-6-prenylisoflavone 6-prenylisocaviunin CID_15730565 ZINC000014438242 COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)c(c(c2OC)O)CC=C(C)C)OC COcccOC))ccc6ccoccc6=O))cO)ccc6OC)))O))CC=CC)C)))))))))))))OC InChI=1S/C24H26O8/c1-12(2)7-8-13-20(25)19-21(26)15(11-32-23(19)24(31-6)22(13)27)14-9-17(29-4)18(30-5)10-16(14)28-3/h7,9-11,25,27H,8H2,1-6H3 PIYOXJNPMRGPBI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;cO;CC=C(C)C IMPPAT3_PHYID015875 CID_15596596 Flavosorbin flavosorbin|Flavosorbin CID_15596596 OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))OccOC))cccc6O))c=O)cco6)cccccc6))O)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,27-,28-/m0/s1 PAMXEQTZFGNGCU-FYNCRGIISA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCC(OC4CCCCO4)CO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCC(OC4CCCCO4)CO3)cc12 CO;CO[C@@H](C)OC;cO;cO[C@@H](C)OC;cOC;c=O;coc IMPPAT3_PHYID015876 CID_3050414 Parasorboside parasorboside CID_3050414 ZINC000033854759 OC[C@H]1O[C@@H](O[C@H]2C[C@H](C)OC(=O)C2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H]C)OC=O)C6)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1 MGRDPWLWGQMMGX-KQSBPNOMSA-N CC1CCCC(CC2CCCCC2)C1 OC1CC(OC2CCCCO2)CCO1 O=C1CC(OC2CCCCO2)CCO1 CO;CO[C@@H](C)OC;CC(=O)OC IMPPAT3_PHYID015877 CID_46186838 3,4,5-Trimethoxy-1,1'-biphenyl methoxy aucuparin|Methoxy aucuparin CID_46186838 CHEMBL1080123 SCHEMBL8420787 COc1cc(cc(c1OC)OC)c1ccccc1 COcccccc6OC)))OC))))cccccc6 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 FZELAUWRSAKWRF-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(C2CCCCC2)CC1 c1ccc(-c2ccccc2)cc1 cOC IMPPAT3_PHYID015878 CID_441575 Parasorbic acid parasorbic acid CID_441575 CHEMBL2252704 CHEBI:7926 DCN48OUK3T SCHEMBL2686203 MolPort-047-636-408 C[C@H]1CC=CC(=O)O1 C[C@H]CC=CC=O)O6 InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1 DYNKRGCMLGUEMN-YFKPBYRVSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 O=C1C=CCCO1 IMPPAT3_PHYID015879 CID_121231123 Unii-830GM1N73B luteoforol CID_121231123 830GM1N73B Oc1cc2O[C@@H](C[C@H](c2c(c1)O)O)c1ccc(c(c1)O)O OcccO[C@@H]C[C@H]c6cc%10)O)))O)))cccccc6)O))O InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12-,13+/m1/s1 FSYDWKPCKNCRDI-OLZOCXBDSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID015880 CID_182433 Trematol trematol|Trematol CID_182433 ZINC000006036015 CC([C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C CC[C@@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))))C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22-,23-,24+,25-,27+,28+,29+,30-/m0/s1 VWYANPOOORUCFJ-SODLRXKTSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID015881 CID_159360 Apigeninidin apigeninidin|apigeninidin chloride CID_159360 CHEMBL590784 CWI2JJB0W1 SCHEMBL1366891 MolPort-003-938-492 Oc1ccc(cc1)c1ccc2c([o+]1)cc(cc2O)O.[Cl-] Occcccc6))ccccc[o+]6)cccc6O)))O.[Cl-] InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H GYQDOAKHUGURPD-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(-c2ccc3ccccc3[o+]2)cc1 cO;c[o+]c;[Cl-] IMPPAT3_PHYID015882 CID_610269 3beta-3-Lupanol 3-beta-form-3-lupanol CID_610269 SCHEMBL13384623 CC(C1CCC2(C1C1CCC3C(C1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C)C CCCCCCC5CCCCCC6C)CC%10)))C)CCCC6C)CCCC6C)C))O))))))))))))))C)))))C InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3 UBLNLUPLUKPSPP-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO IMPPAT3_PHYID015883 CID_13259919 5-(Pentadeca-8,11,14-trien-1-yl)resorcinol 5-pentadecatrienyl resorcinol CID_13259919 CHEMBL459603 CHEBI:52680 ZINC000031157858 SCHEMBL2467234 MolPort-001-740-965 C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O C=CC/C=C\C/C=C\CCCCCCCcccO)ccc6)O InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- OOXBEOHCOCMKAC-UTOQUPLUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;C/C=C\C;cO IMPPAT3_PHYID015884 CID_5281395 Sorgolactone sorgalactone CID_5281395 CHEMBL2270920 CHEBI:9205 ZINC000004097948 Z0IL7QT5MJ SCHEMBL13857702 MolPort-042-644-281 O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2[C@@H](C)CCC1 O=CO[C@H][C@@H]/C/5=C\O[C@@H]OC=O)C=C5)C))))))))CC=C5[C@@H]C)CCC6 InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 KHSREFIWULNDAB-YCUBLIQYSA-N CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 CC1=C[C@H](O/C=C2\CCOC2=O)OC1=O;CC(=C(C)C)C IMPPAT3_PHYID015885 CID_6475682 Sorgoleone sorgoleone CID_6475682 CHEMBL463021 CHEBI:61117 ZINC000044387696 SCHEMBL16174036 C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC C=CC/C=C\C/C=C\CCCCCCCC=CO)C=O)C=CC6=O))OC InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8- FGWRUVXUQWGLOX-AFJQJTPPSA-N CC1CCC(C)CC1 OC1CCC(O)CC1 O=C1C=CC(=O)C=C1 C=CC;C/C=C\C;COC1=CC(=O)C(O)=C(C)C1=O IMPPAT3_PHYID015886 CID_21596327 Methyl angolensate methyl angolensate|Methyl angolensate|methylangolensate|Methylangolensate CID_21596327 CHEMBL483006 ZINC000003978132 COC(=O)C[C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1 COC=O)C[C@@H][C@]C)[C@H]CC=O)C6C)C))))O[C@@]C=C)[C@@H]6CC[C@@]6C)[C@@H]OC=O)C%10)))ccocc5 InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1 YNMYHRYTRCKSMI-SQHTYAHXSA-N CC1CCC2C(C1)CC13CC(C)CC(C4CCCC4)C1CCC2C3C CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CC(O)CCC12 C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CC(=O)CCC12 COC(C)=O;CC(=O)C;COC;C=C(C)C;CC(=O)OC;coc IMPPAT3_PHYID015887 CID_6708516 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furanyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydro-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester deoxyandirobin|deoxyandirobin|Deoxyandirobin CID_6708516 CHEMBL3039353 CHEBI:93790 COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)C1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)C1=C)C COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))CCC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))C6=C)))C InChI=1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24-,26+,27+/m0/s1 CUJHOPQCBJBWQL-GJGRSQDYSA-N CC1CCC(C2CCC3C(C4CCCC4)CC(C)CC3C2C)CC1 CC1C(C2CCC(O)CC2)CCC2C1CC(O)OC2C1CCOC1 C=C1C2=CC(=O)OC(c3ccoc3)C2CCC1C1C=CC(=O)CC1 COC(C)=O;CC(=O)C=CC;C=C(C)C1=CC(=O)OCC1;coc IMPPAT3_PHYID015888 CID_177521181 Febrinin a febrinin a|febrinin a|febrinin a CID_177521181 CCC(=O)O[C@@H]1[C@@]2(OC(=O)C)[C@@H](OC(=O)/C(=C/C)/C)[C@@]3(C[C@@]42O[C@@]2(O[C@@]51C1=CC(=O)O[C@H]([C@]1(C)CC[C@@]5([C@@]4([C@H]3CC(=O)OC)C)O2)c1ccoc1)C)C CCC=O)O[C@@H][C@@]OC=O)C)))[C@@H]OC=O)/C=C/C))/C))))[C@@]C[C@]5O[C@@]O[C@]%10C=CC=O)O[C@H][C@]6C)CC[C@@]%10[C@@]%15[C@H]%18CC=O)OC)))))C))O%13)))))cccoc5))))))))))))C)))))C InChI=1S/C39H46O14/c1-10-20(3)29(44)49-30-33(6)19-37-34(7,23(33)16-26(42)45-9)36-14-13-32(5)24(17-27(43)47-28(32)22-12-15-46-18-22)38(36,53-35(8,51-36)52-37)31(48-25(41)11-2)39(30,37)50-21(4)40/h10,12,15,17-18,23,28,30-31H,11,13-14,16,19H2,1-9H3/b20-10+/t23-,28-,30-,31-,32+,33?,34-,35+,36-,37+,38+,39-/m0/s1 XGGXPKMYUCVCAY-HJQCMOCHSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 CC(=O)OC;C/C=C(\C)C(=O)OC;C[C@]1(OC)OCCO1;CC1=CC(=O)OCC1;COC(C)=O;coc IMPPAT3_PHYID015889 CID_177624136 Febrinin b febrinin b|febrinin b|febrinin b CID_177624136 COC(=O)C[C@H]1[C@@]2(C)C[C@@]34[C@]1(C)[C@]15CC[C@@]6(C(=CC(=O)O[C@H]6c6cocc6)[C@]5([C@@H]([C@]3([C@H]2OC(=O)/C(=C/C)/C)OC(=O)C)OC(=O)C)O[C@@](O4)(O1)C)C COC=O)C[C@H][C@@]C)C[C@@][C@]5C)[C@@]CC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))[C@]6[C@@H][C@]%10[C@H]%13OC=O)/C=C/C))/C)))))OC=O)C))))OC=O)C))))O[C@@]O%11)O9)C)))))C InChI=1S/C38H44O14/c1-10-19(2)28(43)48-29-32(6)18-36-33(7,23(32)15-25(41)44-9)35-13-12-31(5)24(16-26(42)47-27(31)22-11-14-45-17-22)37(35,52-34(8,50-35)51-36)30(46-20(3)39)38(29,36)49-21(4)40/h10-11,14,16-17,23,27,29-30H,12-13,15,18H2,1-9H3/b19-10+/t23-,27-,29-,30-,31+,32?,33-,34+,35-,36+,37+,38-/m0/s1 KQMZGSRJJUMPDK-OUIXSVBXSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 COC(C)=O;CC1=CC(=O)OCC1;coc;C/C=C(\C)C(=O)OC;CC(=O)OC;C[C@]1(OC)OCCO1 IMPPAT3_PHYID015890 CID_101321330 Epoxyfebrinin B epoxyfebrinin b CID_101321330 COC(=O)C[C@@H]1[C@@]2(C)C34C[C@]1(C)[C@@H]([C@]4(OC(=O)C)[C@H]([C@]14[C@@]2(CC[C@@]2(C4=CC(=O)O[C@H]2c2cocc2)C)OC(O3)(O1)C)OC(=O)C)OC(=O)C1(C)OC1C COC=O)C[C@@H][C@@]C)CC[C@]5C)[C@@H][C@]5OC=O)C)))[C@H][C@@][C@@]9CC[C@@]C6=CC=O)O[C@H]6ccocc5))))))))))C))))OCO%11)O5)C)))))OC=O)C)))))OC=O)CC)OC3C InChI=1S/C38H44O15/c1-18-32(6,49-18)29(43)48-27-31(5)17-36-33(7,22(31)14-24(41)44-9)35-12-11-30(4)23(15-25(42)47-26(30)21-10-13-45-16-21)37(35,53-34(8,51-35)52-36)28(46-19(2)39)38(27,36)50-20(3)40/h10,13,15-16,18,22,26-28H,11-12,14,17H2,1-9H3/t18?,22-,26-,27-,28-,30+,31?,32?,33+,34?,35-,36?,37+,38-/m0/s1 HNHNPSYNCBOFBK-WIPPBYMLSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC63)C(CC(C)C3CC3)C7CC4(C5)C2C1 OC1CC2C(CCC34OC5OC67CC(CC63)C(OC(O)C3CO3)C7CC24O5)C(C2CCOC2)O1 O=C1C=C2C(CCC34OC5OC67CC(CC63)C(OC(=O)C3CO3)C7CC24O5)C(c2ccoc2)O1 COC(C)=O;CC(=O)OC;CC1=CC(=O)OCC1;coc;COC1(C)OCCO1;CC1OC1(C)C(=O)OC IMPPAT3_PHYID015891 CID_13386213 Butyl fructofuranoside n-butyl-alpha-d-fructofuranoside CID_13386213 CHEMBL1761960 SCHEMBL11033703 CCCCO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO CCCCO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO InChI=1S/C10H20O6/c1-2-3-4-15-10(6-12)9(14)8(13)7(5-11)16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1 XRGRZXPJJVQDJO-DOLQZWNJSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID015892 CID_10922510 (3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol n-butyl-beta-d-fructopyranoside CID_10922510 CCCCOC1(CO)OC[C@H]([C@H]([C@@H]1O)O)O CCCCOCCO))OC[C@H][C@H][C@@H]6O))O))O InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10?/m1/s1 NAJPAGUETSZHOG-HNJRMYHASA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC(C)(C)OC;CO IMPPAT3_PHYID015893 CID_21594148 Spathodic acid spathodic acid|Spathodic acid CID_21594148 CHEMBL493893 CHEBI:69529 ZINC000040430980 OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1 TUOYZAJHBIXONX-CGSJAQJOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015894 CID_12315243 Tomentosolic acid tomentosolic acid CID_12315243 CHEBI:172013 CC1=C(C)C2C(CC1)(CCC1(C2=CCC2C1(C)CCC1C2(C)CCC(C1(C)C)O)C)C(=O)O CC=CC)CCCC6))CCCC6=CCCC6C)CCCC6C)CCCC6C)C))O)))))))))))))C))))C=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33) HKJOHXSLBNLQHF-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3=CCC4C5CCCCC5CCC4C3CCC2CC1 CC(=O)O;CC(=C(C)C)C;CC=C(C)C;CO IMPPAT3_PHYID015895 CID_441996 Borreline borreline CID_441996 CHEBI:3154 C=C[C@@]1(C)CC(=N[C@@H]1C(=O)c1c[nH]c2c1cccc2)C C=C[C@@]C)CC=N[C@@H]5C=O)cc[nH]cc5cccc6))))))))))))C InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1 WQTYIKZACFUZJB-SJORKVTESA-N CC(C1CCCC1)C1CCC2CCCCC21 OC(C1CCCN1)C1CNC2CCCCC21 O=C(c1c[nH]c2ccccc12)C1CCC=N1 C=CC;CC(C)=NC;cC(C)=O;c[nH]c IMPPAT3_PHYID015896 CID_11184061 (1S,4aR,7R,8aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol 4-epicryptomeridiol CID_11184061 ZINC000008299127 CC([C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CCC2)C)(O)C CC[C@@H]CC[C@@][C@@H]C6)[C@@]C)O)CCC6)))))C)))))O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15+/m1/s1 LKKDASYGWYYFIK-GBOPCIDUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO IMPPAT3_PHYID015897 CID_10445823 5,7-Dimethoxyphenanthrene-2,6-diol sphaeranthol CID_10445823 CHEMBL1083093 COc1c(O)c(OC)cc2c1c1ccc(cc1cc2)O COccO)cOC))ccc6cccccc6cc%10))))O InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3 VUNWBEIDIFFPMG-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;cO IMPPAT3_PHYID015898 CID_56941573 (3R,3aR,5aR,9bS)-3a-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one 11alpha,13-dihydro-7alpha,13-dihydroxyfrullanolide CID_56941573 OC[C@H]1C(=O)O[C@@H]2[C@@]1(O)CC[C@@]1(C2=C(C)CCC1)C OC[C@H]C=O)O[C@@H][C@@]5O)CC[C@@]C6=CC)CCC6)))))C InChI=1S/C15H22O4/c1-9-4-3-5-14(2)6-7-15(18)10(8-16)13(17)19-12(15)11(9)14/h10,12,16,18H,3-8H2,1-2H3/t10-,12-,14+,15+/m0/s1 MZLCLGJDVOQTRG-OBCWZRDOSA-N CC1CC2CCC3CCCCC3C2C1 OC1CC2CCC3CCCCC3C2O1 O=C1CC2CCC3CCCC=C3C2O1 CO;COC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID015899 CID_133556442 Sphaerindicin sphaerindicin CID_133556442 CC1=C2[C@@H]3OC(=O)C(=C)[C@@]3(O)CC[C@@]2(CCC1)C CC=C[C@@H]OC=O)C=C)[C@@]5O)CC[C@@]9CCC%13)))C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3/t12-,14-,15-/m0/s1 XMPDAVDYIOMTLX-QEJZJMRPSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C3=CCCCC3CCC12 CC(=C(C)C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID015900 CID_44260115 Norwedelic acid norwedelic acid|Norwedelic acid CID_44260115 Oc1cc(O)c(c(c1)O)c1oc2c(c1C(=O)O)cc(c(c2)O)O OcccO)ccc6)O))coccc5C=O)O)))cccc6)O))O InChI=1S/C15H10O8/c16-5-1-9(19)13(10(20)2-5)14-12(15(21)22)6-3-7(17)8(18)4-11(6)23-14/h1-4,16-20H,(H,21,22) OYMZVRJQIIYPTP-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cO;coc;cC(=O)O IMPPAT3_PHYID015901 CID_12247 4-Penten-2-OL 4-penten-2-ol CID_12247 SCHEMBL315363 MolPort-001-792-064 CC(CC=C)O CCCC=C)))O InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3 ZHZCYWWNFQUZOR-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID015902 CID_5362711 cis-3-Tridecene (Z)-3-tridecene CID_5362711 7RY0E2S0NR CCCCCCCCC/C=C\CC CCCCCCCCC/C=C\CC InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5- OMBXNSHDJUALCV-ALCCZGGFSA-N C/C=C\C IMPPAT3_PHYID015903 CID_5364494 3-Hexadecene, (Z)- (Z)-3-hexadecene CID_5364494 U767201ISR SCHEMBL3713609 CCCCCCCCCCCC/C=C\CC CCCCCCCCCCCC/C=C\CC InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-16H2,1-2H3/b7-5- QIZDLUWRENVVJW-ALCCZGGFSA-N C/C=C\C IMPPAT3_PHYID015904 CID_101432348 2,3-di-O-methyl-l-rhamnose 2,3-di-o-methyl-l-rhamnose CID_101432348 CO[C@H]([C@H]([C@@H](O)C)O)[C@H](C=O)OC CO[C@H][C@H][C@@H]O)C))O))[C@H]C=O))OC InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6-,7-,8-/m0/s1 QGQQTJFIYNGSEU-XAMCCFCMSA-N COC;CO;CC=O IMPPAT3_PHYID015905 CID_21722022 Spinatoside Spinatoside CID_21722022 CHEBI:169144 ZINC000095619662 MolPort-042-675-311 COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC COccO)cccc6O))c=O)cco6)cccccc6)O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))OC InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1 YIDAQAJEKNRLJS-QJAHINBCSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cOC;cO;c=O;coc;cO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID015906 CID_441951 Spinasaponin A spinasaponin a|Spinasaponin A CID_441951 CHEBI:9228 ZINC000095630250 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 BQPYEFAVIPEQIK-CGCSGISQSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015907 CID_12442935 Spinasaponin B spinasaponin b|Spinasaponin B CID_12442935 OCC1OC(OC2C(O)C(OC(C2O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O OCCOCOCCO)COCC6O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))CCC6O))O))O InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) JDGKHHCYVKBIIT-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID015908 CID_71768135 2-Methyl-6-phytylquinol 6-phytyltoluquinol CID_71768135 CHEBI:75920 C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1cc(O)cc(c1O)C)/C C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC/C=C/CcccO)ccc6O))C))))))))/C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 GTWCNYRFOZKWTL-UOFXASEASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(/C)C;cO IMPPAT3_PHYID015909 CID_864 Thioctic acid alpha-lipoic-acid CID_864 CHEMBL33864 CHEBI:16494 73Y7P0K73Y SCHEMBL51065 MolPort-002-461-878 OC(=O)CCCCC1SSCC1 OC=O)CCCCCSSCC5 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N C1CCCC1 C1CSSC1 C1CSSC1 CC(=O)O;CSSC IMPPAT3_PHYID015910 CID_129847937 (e,z)-2-4-Heptadienal (e,z)-2-4,heptadienal CID_129847937 CC(C=O)C=C=CCC CCC=O))C=C=CCC InChI=1S/C8H12O/c1-3-4-5-6-8(2)7-9/h4,6-8H,3H2,1-2H3 YBEHXFMOGLQNNU-UHFFFAOYSA-N CC=O;CC=C=CC IMPPAT3_PHYID015911 CID_7364 Thiophene-2-carbaldehyde 2-thiophenecarbaldehyde CID_7364 CHEMBL328441 CHEBI:87301 ZINC000000158751 IW05BB9XBM SCHEMBL31206 MolPort-000-142-463 O=Cc1cccs1 O=Cccccs5 InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H CNUDBTRUORMMPA-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 cC=O;csc IMPPAT3_PHYID015912 CHEMSPIDER_24845587 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(c(c1)O)O COccoccc6=O))cO)ccc6)OCO5)))))))))cccccc6)O))O InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3 BBZORTSKYSEICL-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 cOC;coc;c=O;cO;c1cOCO1 IMPPAT3_PHYID015913 CID_44259873 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone CID_44259873 CHEBI:140081 ZINC000014436923 SCHEMBL1114843 COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(c(c1)OC)O COccoccc6=O))cO)ccc6)OCO5)))))))))cccccc6)OC)))O InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3 QDUQFPNXGXDSQJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 cOC;coc;c=O;cO;c1cOCO1 IMPPAT3_PHYID015914 CID_181686 Orchinol orchinol|Orchinol CID_181686 CHEBI:7779 V897GN013Q COc1cc(OC)c2-c3ccc(cc3CCc2c1)O COcccOC))c-cccccc6CCc%10c%14))))))O InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3 HOVUVTNDNLNINP-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID015915 CHEMSPIDER_10270627 Spiranthesol Spiranthesol COc1cc(O)c2-c3cc(c(c(c3CCc2c1)CC=C(C)C)O)c1c(OC)cc2c(-c3ccc(c(c3CC2)CC=C(C)C)O)c1O COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O))ccOC))ccc-cccccc6CC%10)))CC=CC)C)))))O)))))c6O InChI=1S/C40H42O6/c1-21(2)7-11-28-26-13-10-24-18-35(46-6)38(40(44)37(24)29(26)15-16-33(28)41)32-20-31-27(30(39(32)43)12-8-22(3)4)14-9-23-17-25(45-5)19-34(42)36(23)31/h7-8,15-20,41-44H,9-14H2,1-6H3 HXPPUWDAQKHJLL-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 c1ccc2c(c1)CCc1ccc(-c3ccc4c(c3)-c3ccccc3CC4)cc1-2 cOC;cO;CC=C(C)C IMPPAT3_PHYID015916 CID_10018282 Spiranthol A spiranthol a|Spiranthol A CID_10018282 ZINC000013480629 COc1cc(O)c2-c3ccc(c(c3CCc2c1)CC=C(C)C)O COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O InChI=1S/C20H22O3/c1-12(2)4-6-16-15-7-5-13-10-14(23-3)11-19(22)20(13)17(15)8-9-18(16)21/h4,8-11,21-22H,5-7H2,1-3H3 RXGNSLYFKVUHDD-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO;CC=C(C)C IMPPAT3_PHYID015917 CID_14520931 Spiranthol B spiranthol b|Spiranthol B CID_14520931 ZINC000013480630 COc1cc(OC)c2-c3ccc(c(c3CCc2c1)CC=C(C)C)O COcccOC))c-cccccc6CCc%10c%14)))))CC=CC)C)))))O InChI=1S/C21H24O3/c1-13(2)5-7-17-16-8-6-14-11-15(23-3)12-20(24-4)21(14)18(16)9-10-19(17)22/h5,9-12,22H,6-8H2,1-4H3 BRXQFDLAURPTNU-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;CC=C(C)C;cO IMPPAT3_PHYID015918 CID_14583241 Spiranthol C spiranthol c|Spiranthol C CID_14583241 COc1cc(O)c2-c3ccc4c(c3CCc2c1)CC(O4)C(O)(C)C COcccO)c-cccccc6CCc%10c%14)))))CCO5)CO)C)C InChI=1S/C20H22O4/c1-20(2,22)18-10-15-13-5-4-11-8-12(23-3)9-16(21)19(11)14(13)6-7-17(15)24-18/h6-9,18,21-22H,4-5,10H2,1-3H3 RJZSPFLLKPIMGP-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCOC3CCC21 c1ccc2c(c1)CCc1c-2ccc2c1CCO2 cOC;CO;cO IMPPAT3_PHYID015919 CHEMSPIDER_10270654 Spiranthoquinone Spiranthoquinone COC1=CC(=O)C2=C(C1=O)CCc1c2ccc(c1CC=C(C)C)O COC=CC=O)C=CC6=O))CCcc6cccc6CC=CC)C)))))O InChI=1S/C20H20O4/c1-11(2)4-5-13-12-6-7-15-19(14(12)8-9-16(13)21)17(22)10-18(24-3)20(15)23/h4,8-10,21H,5-7H2,1-3H3 OOVAVLJIUMKKQS-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1CCCCC12 OC1CCC(O)C2C1CCC1CCCCC12 O=C1C=CC(=O)C2=C1CCc1ccccc12 cC1=C(C)C(=O)C(OC)=CC1=O;CC=C(C)C;cO IMPPAT3_PHYID015920 CID_14583242 Spirasineol B spirasineol b|Spirasineol B CID_14583242 ZINC000014713481 COc1cc(O)c2-c3ccc4c(c3CCc2c1Cc1ccc(cc1)O)CCC(O4)(C)C COcccO)c-cccccc6CCc%10c%14Ccccccc6))O)))))))))))CCCO6)C)C InChI=1S/C27H28O4/c1-27(2)13-12-19-18-8-9-21-22(14-16-4-6-17(28)7-5-16)25(30-3)15-23(29)26(21)20(18)10-11-24(19)31-27/h4-7,10-11,15,28-29H,8-9,12-14H2,1-3H3 QIXBWUHRQJSXBR-UHFFFAOYSA-N C1CCC(CC2CCCC3C2CCC2C4CCCCC4CCC23)CC1 C1CCC(CC2CCCC3C2CCC2C4CCCOC4CCC32)CC1 c1ccc(Cc2cccc3c2CCc2c-3ccc3c2CCCO3)cc1 cO;cOC IMPPAT3_PHYID015921 CID_1550470 Ethyl sorbate ethyl hexa-2,4-dienoate|ethyl 2,4-hexadienoate CID_1550470 CHEMBL398921 ZINC000001648290 HSR16USG4D SCHEMBL345935 MolPort-003-927-221 CCOC(=O)/C=C/C=C/C CCOC=O)/C=C/C=C/C InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+ OZZYKXXGCOLLLO-TWTPFVCWSA-N C/C=C/C=C/C(=O)OC IMPPAT3_PHYID015922 CID_10907 2,2,4-Trimethylpentane isooctane CID_10907 CHEMBL1797261 CHEBI:62805 ZINC000001671132 QAB8F5669O SCHEMBL23992 MolPort-003-926-821 CC(CC(C)(C)C)C CCCCC)C)C)))C InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 NHTMVDHEPJAVLT-UHFFFAOYSA-N IMPPAT3_PHYID015923 CID_11031260 Ethyl 3-hydroxydecanoate ethyl 3-hydroxydecanoate CID_11031260 SCHEMBL319981 CCCCCCCC(CC(=O)OCC)O CCCCCCCCCC=O)OCC)))))O InChI=1S/C12H24O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h11,13H,3-10H2,1-2H3 NOAJFMNAQIUPEX-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID015924 CID_103808 Butyl 3-hydroxybutanoate butyl 3-hydroxybutanoate CID_103808 SCHEMBL1455543 CCCCOC(=O)CC(O)C CCCCOC=O)CCO)C InChI=1S/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3 LHDWRKCOQQHAMP-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID015925 CID_6481825 butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate chlorogenic acid butyl ester CID_6481825 CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O CCCCOC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)C=Ccccccc6)O))O))))))))))O InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18-,20+/m1/s1 VNLREARKISTOAD-CIWUYKSXSA-N CC(CCC1CCCCC1)CC1CCCCC1 OC(CCC1CCCCC1)OC1CCCCC1 O=C(C=Cc1ccccc1)OC1CCCCC1 COC(C)=O;CO;cC=CC(=O)OC;cO IMPPAT3_PHYID015926 CID_102855 2-Methylbutyl hexanoate 2-methylbutyl hexanoate|Hexanoic acid, 2-methylbutyl ester CID_102855 CHEBI:156542 SCHEMBL2856042 CCCCCC(=O)OCC(CC)C CCCCCC=O)OCCCC))C InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3 ZWMQVDONBUJJLL-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015927 CID_6213 Dimethyl sulfone dimethyl sulfone CID_6213 CHEMBL25028 CHEBI:9349 ZINC000004658606 9H4PO4Z4FT SCHEMBL19382 MolPort-003-666-648 CS(=O)(=O)C CS=O)=O)C InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 HHVIBTZHLRERCL-UHFFFAOYSA-N CS(C)(=O)=O IMPPAT3_PHYID015928 CID_7915 Isopropyl acetate isopropyl acetate CID_7915 CHEMBL1608674 ZINC000000388088 1Y67AFK870 SCHEMBL19193 MolPort-000-860-849 CC(OC(=O)C)C CCOC=O)C)))C InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 JMMWKPVZQRWMSS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015929 CID_11748 Methyl pyruvate methyl pyruvate CID_11748 CHEMBL3185405 CHEBI:51850 ZINC000001692440 3KJM65G5XL SCHEMBL27432 MolPort-001-780-245 COC(=O)C(=O)C COC=O)C=O)C InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 CWKLZLBVOJRSOM-UHFFFAOYSA-N COC(=O)C(C)=O IMPPAT3_PHYID015930 CID_12516 Ethyl 3,3-dimethylacrylate ethyl 3-methylbut-2-enoate|ethyl 3-methyl-2-butenoate CID_12516 ZINC000000406966 2Z69LO3855 SCHEMBL101514 MolPort-003-927-490 CCOC(=O)C=C(C)C CCOC=O)C=CC)C InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 UTXVCHVLDOLVPC-UHFFFAOYSA-N COC(=O)C=C(C)C IMPPAT3_PHYID015931 CID_529296 Ethyl 3-acetoxyoctanoate ethyl 3-acetoxyoctanoate CID_529296 CCCCCC(OC(=O)C)CC(=O)OCC CCCCCCOC=O)C)))CC=O)OCC InChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3 AYGKSMFCRAQKPK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015932 CID_12054546 ethyl 9Z-tetradecenoate ethyl (z)-9-tetradecenoate CID_12054546 SCHEMBL2381738 CCCC/C=C\CCCCCCCC(=O)OCC CCCC/C=C\CCCCCCCC=O)OCC InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3/b8-7- SVEDZEIUAKXCCX-FPLPWBNLSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID015933 CID_91748252 ethyl (E)-9-tetradecenoate ethyl (e)-9-tetradecenoate CID_91748252 CCCCCCC/C=C/CCCCC(=O)OCC CCCCCCC/C=C/CCCCC=O)OCC InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h10-11H,3-9,12-15H2,1-2H3/b11-10+ ARGSKKFCHLMURV-ZHACJKMWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID015934 CHEMSPIDER_29739818 Ethyl 9-heptadecenoate ethyl 9-heptadecenoate CCCCCCC/C=C\CCCCCCCC(=O)OCC CCCCCCC/C=C\CCCCCCCC=O)OCC InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- TVNFCCICUKOQBE-KHPPLWFESA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID015935 CID_29008 Ethyl nonadecanoate ethyl nonadecanoate CID_29008 ZINC000070455619 SCHEMBL2145618 MolPort-003-913-196 CCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h3-20H2,1-2H3 ICVYQLQYVCXJNE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015936 CAS_76899-35-9 Methyl eicosenoate methyl eicosenoate CCCCCCCCCCCCCCCCC/C=C/C(=O)OC CCCCCCCCCCCCCCCCC/C=C/C=O)OC InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h19-20H,3-18H2,1-2H3/b20-19+ SYHMKLURAMOAEN-FMQUCBEESA-N C/C=C/C(=O)OC IMPPAT3_PHYID015937 CID_86016410 Ethyl eicosenoate ethyl eicosenoate CID_86016410 CCCCCCCCCCCCCCCCCC=CC(=O)OCC CCCCCCCCCCCCCCCCCC=CC=O)OCC InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h20-21H,3-19H2,1-2H3 AETKGVDWJHDQQU-UHFFFAOYSA-N CC=CC(=O)OC IMPPAT3_PHYID015938 CID_71344663 Ethyl docos-2-enoate ethyl docosenoate CID_71344663 CCCCCCCCCCCCCCCCCCCC=CC(=O)OCC CCCCCCCCCCCCCCCCCCCC=CC=O)OCC InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h22-23H,3-21H2,1-2H3 UJXYWILBUUVRDS-UHFFFAOYSA-N CC=CC(=O)OC IMPPAT3_PHYID015939 CID_22199 Ethyl docosanoate ethyl docosanoate|Ethyl docosanoate|Ethyl behenate CID_22199 ZINC000070451016 P3XW559OLD SCHEMBL25276 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3 JIZCYLOUIAIZHQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015940 CID_5365847 Ethyl geranyl ether ethyl geranyl ether CID_5365847 ZINC000002007329 SCHEMBL560298 CCOC/C=C(/CCC=C(C)C)\C CCOC/C=C/CCC=CC)C)))))\C InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ LOUIMJFJROISMD-FMIVXFBMSA-N COC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID015941 CID_85730 2,5-Dimethyl-3(2H)-furanone 2,5-dimethyl-3(2h)-furanone CID_85730 CHEBI:173375 73O869QGB2 SCHEMBL1114753 MolPort-000-145-867 CC1=CC(=O)C(O1)C CC=CC=O)CO5)C InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3 ASOSVCXGWPDUGN-UHFFFAOYSA-N CC1CCCC1 OC1CCOC1 O=C1C=COC1 CC1=CC(=O)CO1 IMPPAT3_PHYID015942 CID_8868 Ethyl acetoacetate ethyl acetoacetate CID_8868 CHEMBL169176 CHEBI:4893 ZINC000096014346 IZP61H3TB1 SCHEMBL15500 MolPort-000-872-028 CCOC(=O)CC(=O)C CCOC=O)CC=O)C InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 XYIBRDXRRQCHLP-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID015943 CID_69354 Methyl levulinate methyl levulinate CID_69354 CHEBI:173521 ZINC000001615347 3Q95S830W6 SCHEMBL134985 MolPort-003-937-755 COC(=O)CCC(=O)C COC=O)CCC=O)C InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 UAGJVSRUFNSIHR-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID015944 CID_278506 1-Ethyl 3-methyl malonate ethyl methyl malonate CID_278506 ZINC000001716759 SCHEMBL79626 CCOC(=O)CC(=O)OC CCOC=O)CC=O)OC InChI=1S/C6H10O4/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3 LIRDIZPKBSSVBK-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015945 CID_7820 Dimethyl succinate dimethyl succinate CID_7820 CHEMBL556489 CHEBI:165393 ZINC000001683870 914I2127JR SCHEMBL10213 MolPort-000-872-096 COC(=O)CCC(=O)OC COC=O)CCC=O)OC InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3 MUXOBHXGJLMRAB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015946 CID_10883 Ethyl levulinate ethyl levulinate CID_10883 CHEMBL3182933 CHEBI:169371 ZINC000003860971 7BU24CSS2G SCHEMBL92709 MolPort-001-769-738 CCOC(=O)CCC(=O)C CCOC=O)CCC=O)C InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 GMEONFUTDYJSNV-UHFFFAOYSA-N COC(C)=O;CC(C)=O IMPPAT3_PHYID015947 CID_15350 Dimethyl methylsuccinate dimethyl methylsuccinate CID_15350 SCHEMBL186433 MolPort-003-927-258 COC(=O)CC(C(=O)OC)C COC=O)CCC=O)OC)))C InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3 NFOQJNGQQXICBY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015948 CID_522068 Butanedioic acid, ethyl methyl ester ethyl methyl succinate CID_522068 CHEBI:173693 SCHEMBL1981808 MolPort-026-219-026 CCOC(=O)CCC(=O)OC CCOC=O)CCC=O)OC InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3 HXXRQBBSGZDQNP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015949 CID_12674 Dimethyl malate dimethyl malate CID_12674 2DXY0K7M4R SCHEMBL205700 MolPort-001-791-669 COC(=O)CC(C(=O)OC)O COC=O)CCC=O)OC)))O InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 YSEKNCXYRGKTBJ-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID015950 CID_638144 Diethyl fumarate diethyl fumarate CID_638144 CHEMBL3187857 CHEBI:87388 ZINC000003860363 5WBU5A3E8A SCHEMBL42602 MolPort-003-934-342 CCOC(=O)/C=C/C(=O)OCC CCOC=O)/C=C/C=O)OCC InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ IEPRKVQEAMIZSS-AATRIKPKSA-N COC(=O)/C=C/C(=O)OC IMPPAT3_PHYID015951 CID_5358902 Ethyl fumarate monoethyl fumarate CID_5358902 CHEMBL1771637 ZINC000003861006 Y3W849NG2N SCHEMBL141140 MolPort-000-900-718 CCOC(=O)/C=C/C(=O)O CCOC=O)/C=C/C=O)O InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ XLYMOEINVGRTEX-ONEGZZNKSA-N COC(=O)/C=C/C(=O)O IMPPAT3_PHYID015952 CID_70610 4-Ethoxy-4-oxobutanoic acid monoethyl succinate CID_70610 CHEBI:88827 ZINC000002004473 SCHEMBL262913 MolPort-000-900-720 CCOC(=O)CCC(=O)O CCOC=O)CCC=O)O InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8) LOLKAJARZKDJTD-UHFFFAOYSA-N COC(C)=O;CC(=O)O IMPPAT3_PHYID015953 CID_12329 Dimethyl adipate dimethyl adipate CID_12329 CHEMBL1566491 CHEBI:34715 ZINC000001712794 BY71RX0R62 SCHEMBL14975 MolPort-000-872-154 COC(=O)CCCCC(=O)OC COC=O)CCCCC=O)OC InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 UDSFAEKRVUSQDD-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015954 CID_24197 Diethyl malate diethyl malate CID_24197 CHEMBL3305989 CHEBI:87368 59W97T99HI SCHEMBL122314 MolPort-002-131-362 CCOC(=O)CC(C(=O)OCC)O CCOC=O)CCC=O)OCC))))O InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3 VKNUORWMCINMRB-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID015955 CID_13163 Diethyl glutarate diethyl glutarate CID_13163 CHEBI:87319 ZINC000001648311 84O6XW9RFE SCHEMBL50734 MolPort-003-941-210 CCOC(=O)CCCC(=O)OCC CCOC=O)CCCC=O)OCC InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3 OUWSNHWQZPEFEX-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015956 CID_61054 4-Methoxybenzyl formate p-anisyl formate CID_61054 CHEMBL3188181 CHEBI:173752 ZINC000001687335 7N0ADO5BXI SCHEMBL6342 MolPort-003-909-352 COc1ccc(cc1)COC=O COcccccc6))COC=O InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3 XPDORSROGAZEGY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;COC=O IMPPAT3_PHYID015957 CID_12295 Adipic acid monoethyl ester monoethyl adipate CID_12295 ZINC000001648296 SCHEMBL391807 MolPort-001-791-801 CCOC(=O)CCCCC(=O)O CCOC=O)CCCCC=O)O InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10) UZNLHJCCGYKCIL-UHFFFAOYSA-N COC(C)=O;CC(=O)O IMPPAT3_PHYID015958 CID_8844 Diethyl adipate diethyl adipate CID_8844 CHEBI:34697 ZINC000001666736 7B19K45L6C SCHEMBL50610 MolPort-001-779-655 CCOC(=O)CCCCC(=O)OCC CCOC=O)CCCCC=O)OCC InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 VIZORQUEIQEFRT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID015959 CID_519466 Furyl hydroxymethyl ketone furyl-hydroxymethylketone|furyl hydroxy methyl ketone,+|2-(hydroxyacetyl)furan CID_519466 ZINC000014442483 9U7H4P11RD SCHEMBL51450 MolPort-001-787-127 OCC(=O)c1ccco1 OCC=O)cccco5 InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2 RSZZMVPSHLKFQY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 CO;coc;cC(C)=O IMPPAT3_PHYID015960 CID_6417 Pivalic acid pivalic acid CID_6417 CHEMBL322719 CHEBI:45133 ZINC000000007993 813RE8BX41 SCHEMBL3613 MolPort-001-779-774 OC(=O)C(C)(C)C OC=O)CC)C)C InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7) IUGYQRQAERSCNH-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID015961 CID_66329 3-Methyl-3-buten-2-ol 2-methyl-1-buten-3-ol|3-methyl-3-buten-2-ol CID_66329 KG8M3UNR9E SCHEMBL716194 MolPort-006-119-575 CC(=C)C(O)C CC=C)CO)C InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3 JEYLKNVLTAPJAF-UHFFFAOYSA-N C=C(C)C;CO IMPPAT3_PHYID015962 CID_175211 1,6-Octadiene, 3-ethoxy-3,7-dimethyl- ethyl linalyl ether CID_175211 W8H09IT6ZA SCHEMBL164899 CCOC(CCC=C(C)C)(C=C)C CCOCCCC=CC)C)))))C=C))C InChI=1S/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3 GSFBRCUXDDCNKV-UHFFFAOYSA-N COC;CC=C(C)C;C=CC IMPPAT3_PHYID015963 CID_6429133 Cardina-1,4-diene cardina-1,4-diene CID_6429133 CC1CCC2C(=C(CC=C2C)C(C)C)C1 CCCCCC=CCC=C6C))))CC)C)))C6 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,10-11,14H,5,7-9H2,1-4H3 LAUBIPMAHWWWQK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID015964 CID_6439182 2-(8,11,14-Heptadecatrienyl)-6-hydroxybenzoic acid sb-202742 [6-{heptadecatrien-8(z),11(z),14(z)-yl}-2-hydroxy-benzoic acid] CID_6439182 ZINC000033954301 CC/C=C/C/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O CC/C=C/C/C=C/C/C=C/CCCCCCCcccccc6C=O)O)))O InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/b4-3+,7-6+,10-9+ MBYMHCHZLAJVRK-IUQGRGSQSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C;cC(=O)O;cO IMPPAT3_PHYID015965 CID_529006 Isobutyl 3-hydroxybutanoate isobutyl 3-hydroxybutanoate CID_529006 SCHEMBL1456508 CC(COC(=O)CC(O)C)C CCCOC=O)CCO)C))))))C InChI=1S/C8H16O3/c1-6(2)5-11-8(10)4-7(3)9/h6-7,9H,4-5H2,1-3H3 DBUHENMJXAGYNE-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID015966 CID_14034195 Stachysoside A stachysoside a|Stachysoside A CID_14034195 CHEBI:169606 ZINC000255271151 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1 UDHCHDJLZGYDDM-LVDCRSFESA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;CO[C@@H](OC)C IMPPAT3_PHYID015967 CID_6444244 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate stachysoside b|Stachysoside B|stachysoside b* CID_6444244 ZINC000255287537 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1 ZPJGTPAAEPXBQT-KMKHSNLESA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;cOC;CO[C@@H](OC)C IMPPAT3_PHYID015968 CID_101599921 Stachysoside C stachysoside c|Stachysoside C CID_101599921 ZINC000255287139 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1 ZIPURHYPGUGDEP-DQTDZZOCSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;cOC;c/C=C/C(=O)OC;CO[C@@H](OC)C IMPPAT3_PHYID015969 CID_124605001 ent-3beta-Hydroxykaur-16-en-19-oic acid ent-3beta-hydroxykaur-16-en-19-oic acid CID_124605001 ZINC000169646141 C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C(=O)O)[C@@H](CC1)O)C C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)C=O)O))[C@@H]CC6))O))))C InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1 KCJVDDSMQGJVAF-AZFOIECZSA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 C=C(C)C;CC(=O)O;CO IMPPAT3_PHYID015970 CID_91746504 iso-Longifolol acetate iso-longifolol acetate|isolongifolol acetate CID_91746504 CC(=O)OCC1[C@H]2CCC3[C@]1(C)CCCC(C23)(C)C CC=O)OCC[C@H]CCC[C@]6C)CCCCC%107)C)C InChI=1S/C17H28O2/c1-11(18)19-10-14-12-6-7-13-15(12)16(2,3)8-5-9-17(13,14)4/h12-15H,5-10H2,1-4H3/t12-,13?,14?,15?,17+/m1/s1 FWCPQBUXTSVEIC-FIERDDRBSA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 COC(C)=O IMPPAT3_PHYID015971 CID_91746484 (Z)-Nuciferol acetate (z)-nuciferol acetate CID_91746484 CC(=O)OC/C(=C\CCC(c1ccc(cc1)C)C)/C CC=O)OC/C=C\CCCcccccc6))C)))))C)))))/C InChI=1S/C17H24O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8-11,15H,5,7,12H2,1-4H3/b14-6- MGCGLWILILAXQZ-NSIKDUERSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;C/C=C(\C)C IMPPAT3_PHYID015972 CID_14217625 Stachynone stachynone|Stachynone CID_14217625 CC(C1CCC(C2=CC(=O)C(CC12)C)C)C CCCCCCC=CC=O)CCC%106))C)))))C)))))C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h8-12,14H,5-7H2,1-4H3 JXYYAVIQSRGRHK-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 CC(=O)C=C(C)C IMPPAT3_PHYID015973 CID_102239798 Stachysic acid stachysic acid|Stachysic acid CID_102239798 ZINC000238744268 CC(=O)O[C@@H]1C[C@@]23CC(=C)[C@@H](C2)CC[C@H]3[C@]2([C@H]1[C@](C)(CCC2)C(=O)O)C CC=O)O[C@@H]C[C@@]CC=C)[C@@H]C5)CC[C@H]7[C@][C@H]%11[C@]C)CCC6)))C=O)O))))C InChI=1S/C22H32O4/c1-13-10-22-11-15(13)6-7-17(22)20(3)8-5-9-21(4,19(24)25)18(20)16(12-22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17+,18+,20+,21+,22-/m1/s1 XDEDGBSGSOJBIY-ZVLKMEQASA-N CC1CC23CCC4CCCCC4C2CCC1C3 CC1CC23CCC4CCCCC4C2CCC1C3 C=C1CC23CCC4CCCCC4C2CCC1C3 CC(=O)OC;C=C(C)C;CC(=O)O IMPPAT3_PHYID015974 CID_5352465 2-Hexenyl isovalerate (2Z)- (z)-2-hexenyl isovalerate CID_5352465 ZINC000033838369 Z9SZY65E2O CCC/C=C\COC(=O)CC(C)C CCC/C=C\COC=O)CCC)C InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- SAVRWHQEMHIAEB-SREVYHEPSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID015975 CID_12337624 Phenyl ethyl 3-methyl butanoate phenyl ethyl 3-methyl butanoate CID_12337624 SCHEMBL1661290 CCOC(=O)C(c1ccccc1)C(C)C CCOC=O)Ccccccc6))))))CC)C InChI=1S/C13H18O2/c1-4-15-13(14)12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3 BQNDZTHGVMCJFR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015976 CID_7122 2-Acetylnaphthalene acetonaphthone|2-acetyl-naphthalene CID_7122 CHEMBL3183700 CHEBI:52364 ZINC000000967335 21D49LOP2T SCHEMBL43058 MolPort-000-871-225 CC(=O)c1ccc2c(c1)cccc2 CC=O)cccccc6)cccc6 InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 XSAYZAUNJMRRIR-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC(C)=O IMPPAT3_PHYID015977 CID_79552 2-Phenylethyl heptanoate phenyl ethyl heptanoate CID_79552 ZINC000001848578 SCHEMBL4353439 CCCCCCC(=O)OCCc1ccccc1 CCCCCCC=O)OCCcccccc6 InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 YMPDQHXHLKFWNN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID015978 CID_442425 Ipolamiide ipolamiide CID_442425 CHEBI:5954 ZINC000004098341 0L71794JC8 SCHEMBL20476536 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)CC5))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 RWMXKBUPLSNIJL-BHBNKKJBSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 IMPPAT3_PHYID015979 CID_135829 1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone stahlianthusone|Stahlianthusone CID_135829 CC1=CC(=O)c2c(C1=O)c(ccc2C)C(C)C CC=CC=O)ccC6=O))cccc6C))))CC)C InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h5-8H,1-4H3 ZPQRKKKZKXGBCB-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC1=CC(=O)ccC1=O IMPPAT3_PHYID015980 CID_177761 Stenine stenine|Stenine CID_177761 CC[C@H]1[C@@H]2OC(=O)[C@H]([C@@H]2[C@@H]2[C@H]3[C@@H]1CCCCN3CC2)C CC[C@H][C@@H]OC=O)[C@H][C@@H]5[C@@H][C@H][C@@H]9CCCCN7CC%10)))))))))))C InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1 ROIHYOJMCBKEER-KRJCKNDRSA-N CC1CC2CC3CCCCC4CCC(C2C1)C43 OC1CC2C(CC3CCCCN4CCC2C34)O1 O=C1CC2C(CC3CCCCN4CCC2C34)O1 CN(C)C;COC(=O)C IMPPAT3_PHYID015981 CID_102430 2-Hydroxytetracosanoic acid 2-hydroxytetracosanoic acid CID_102430 CHEBI:61302 66QN3B074E SCHEMBL338278 MolPort-044-727-775 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCCCCCCCCCCC=O)O))O InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27) MSUOLNSQHLHDAS-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015982 CID_138016 7-Hydroxyheptanoic acid 7-hydroxyheptanocic acid CID_138016 CHEBI:79112 ZINC000002384180 SCHEMBL28125 MolPort-002-497-880 OCCCCCCC(=O)O OCCCCCCC=O)O InChI=1S/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10) PNAJBOZYCFSQDJ-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015983 CID_236496 10-hydroxydocosanoic Acid 10-hydroxydocosanoic acid CID_236496 CCCCCCCCCCCCC(CCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25) NHFLCXKIJMDUOC-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015984 CID_5282910 11-Hydroxyoctadecanoic acid 11-hydroxyoctadecanoic acid CID_5282910 CHEBI:165793 SCHEMBL634073 CCCCCCCC(CCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCC=O)O)))))))))))O InChI=1S/C18H36O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) CJUFNCPPYUSJPR-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015985 CID_5312792 8-Hydroxynonanoic acid 8-hydroxynonanoic acid CID_5312792 SCHEMBL1882219 CC(CCCCCCC(=O)O)O CCCCCCCCC=O)O))))))))O InChI=1S/C9H18O3/c1-8(10)6-4-2-3-5-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12) ZQGUXJLCOPSLHD-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015986 CID_85774561 11-Hydroxyicosanoic acid 11-hydroxyicosanoic acid CID_85774561 CCCCCCCCCC(CCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCC=O)O)))))))))))O InChI=1S/C20H40O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23) VVZQUDLVSVTHGK-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015987 CID_86066603 11-Hydroxydocosanoic acid 11-hydroxydocosanoic acid CID_86066603 CCCCCCCCCCCC(CCCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCCCCCC=O)O)))))))))))O InChI=1S/C22H44O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25) KISVUGUWQYLZAN-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID015988 CID_92836 2-Hydroxyhexadecanoic acid 2-hydroxyhexadecanoic acid|palmitic acid, 2-hydroxy CID_92836 CHEBI:65101 B5R9PI06KD SCHEMBL22842 MolPort-001-783-382 CCCCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCCCC=O)O))O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19) JGHSBPIZNUXPLA-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015989 CID_9561835 10-Hydroxystearic acid 10-hydroxyoctadecanoic acid CID_9561835 CHEBI:143095 384M5B7IFL SCHEMBL240199 MolPort-028-747-874 CCCCCCCCC(CCCCCCCCC(=O)O)O CCCCCCCCCCCCCCCCCC=O)O))))))))))O InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) PAZZVPKITDJCPV-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID015990 CID_12084958 Chamaechromone chamaechromone CID_12084958 MolPort-021-804-802 Oc1ccc(cc1)C(C(c1coc2c(c1=O)c(O)cc(c2)O)C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O Occcccc6))CCccoccc6=O))cO)ccc6)O)))))))))C=O)ccO)cccc6O)))O)))))))cccccc6))O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H KLKLIUIRQAMTAJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C(C(C)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 OC1C2CCCCC2OCC1C(C(O)C1CCCCC1)C(C1CCCCC1)C1CCCCC1 O=C(c1ccccc1)C(c1coc2ccccc2c1=O)C(c1ccccc1)c1ccccc1 cO;coc;c=O;cC(C)=O IMPPAT3_PHYID015991 CID_44559301 [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate pimelea factor p2 CID_44559301 CHEMBL507954 OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C OC[C@]O[C@H]3[C@H][C@H]OCO[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@@H]C)CCCCCCC%16)))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))C InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1 IAPHKDDUYAWCMB-BLZWUUDBSA-N CC(CC1CC2CCCCCCCCC34CC5CCC6(C3)C2C1CC1CC1C6C5C4)C1CCCCC1 OC(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)C1CCCCC1 O=C(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)c1ccccc1 CO;C[C@]1(C)O[C@H]1C;CC1(OC)OCCO1;C=C(C)C;cC(=O)OC IMPPAT3_PHYID015992 CID_119045 Simplexin simplexin|Simplexin CID_119045 CHEMBL444290 ZINC000008234267 9QZ71FI0LO CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C CCCCCCCCC[C@@]O[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1 JAQJQYMDHBSCKO-JDVVNZBPSA-N CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 CO;C=C(C)C;C[C@]1(OC)OCCO1;C[C@]1(C)O[C@H]1C;CC1=CCCC1=O IMPPAT3_PHYID015993 CID_70698302 12beta-Acetoxyhuratoxin subtoxin a CID_70698302 CHEMBL3309438 ZINC000096086432 CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C CCCCCCCCC/C=C/C=C/[C@@]O[C@H][C@]O5)C=C)C))[C@@H][C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C))OC=O)C InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 ADIURPPZKNTYEV-SPLXPWGMSA-N CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 C/C=C/C=C/[C@]1(OC)OCCO1;C=C(C)C;C[C@]1(C)O[C@H]1C;CC1=CCCC1=O;CO;CC(=O)OC IMPPAT3_PHYID015994 CID_71728343 Chamaejasmenin A chamaejasmenin a CID_71728343 CHEBI:65614 ZINC000095910062 MolPort-039-338-972 COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O COcccccc6))[C@@H]OcccO)ccc6C=O)[C@H]%10[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))OC)))))))))))O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32- BTCICADMSGBCKA-COWFKMKXSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID015995 CID_16745525 (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one chamaejasmenin b CID_16745525 CHEMBL1545093 COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O COcccccc6))[C@H]OcccO)ccc6C=O)C%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))OC)))))))))))O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1 BTCICADMSGBCKA-VGVWILAUSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID015996 CID_102351387 Chamaejasmenin C chamaejasmenin c CID_102351387 COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O COcccccc6))[C@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)OC))))))))cccccc6))OC)))))))))))O InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m1/s1 RCENZFSDCKZBLJ-HDFRUCAHSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cOC;cO;cC(=O)C IMPPAT3_PHYID015997 CID_5320060 Neochamaejasmin A neochamaejasmin a|Neochamaejasmin A CID_5320060 CHEMBL452374 ZINC000044351843 MolPort-039-338-900 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O Occcccc6))[C@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30-/m1/s1 RNQBLQALVMHBKH-OIWKEWRZSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID015998 CID_21636084 Neochamaejasmin B neochamaejasmin b|Neochamaejasmin B CID_21636084 ZINC000146803900 MolPort-039-338-899 Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O Occcccc6))[C@@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30+/m1/s1 RNQBLQALVMHBKH-JQYHKRKISA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID015999 CID_155320 Chamaejasmine chamaejasmine CID_155320 Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O Occcccc6))[C@@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29+,30+/m1/s1 RNQBLQALVMHBKH-HHGOQMMWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID016000 CID_41837 2,5-Dimethyldodecane 2,5-dimethyldodecane CID_41837 SCHEMBL672920 CCCCCCCC(CCC(C)C)C CCCCCCCCCCCC)C))))C InChI=1S/C14H30/c1-5-6-7-8-9-10-14(4)12-11-13(2)3/h13-14H,5-12H2,1-4H3 KDRXSZIYLPVVDY-UHFFFAOYSA-N IMPPAT3_PHYID016001 CID_16319 2,6-Dimethyloctane 2,6-dimethyloctane CID_16319 SCHEMBL93800 CCC(CCCC(C)C)C CCCCCCCC)C)))))C InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 ZALHPSXXQIPKTQ-UHFFFAOYSA-N IMPPAT3_PHYID016002 CID_5365663 7,10-Octadecadienoic acid, methyl ester methyl 7,10-octadecadienoate CID_5365663 CCCCCCC/C=C/C/C=C/CCCCCC(=O)OC CCCCCCC/C=C/C/C=C/CCCCCC=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,12-13H,3-8,11,14-18H2,1-2H3/b10-9+,13-12+ QETDZFXKONOEOC-OKLKQMLOSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID016003 CID_12093 4-Ethoxybenzoic acid 4-ethoxy-benzoic acid CID_12093 CHEMBL324769 ZINC000000120469 TZR23XEQ7W SCHEMBL177390 MolPort-000-651-932 CCOc1ccc(cc1)C(=O)O CCOcccccc6))C=O)O InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) SHSGDXCJYVZFTP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cOC IMPPAT3_PHYID016004 CID_3085204 Gnidimacrin gnidimacrin CID_3085204 ZINC000255268142 OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCC[C@H]5O)C)[C@@H](C[C@@]3(O4)C(=C)C)COC(=O)c1ccccc1 OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@H]C)CCCCCC[C@H]%16O))))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))COC=O)cccccc6 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1 SSXCVTWCXHGTLK-VFZTWJSWSA-N CC(CCC1CC2CC34CCCCCCCCC5CC(CC(C)C6CCCCC6)C6CC7CC7C(C2C3)C1(C4)C56)C1CCCCC1 OC(OCC1CC2OC34CCCCCCCCC5CC(OC(O)C6CCCCC6)C6CC7OC7C(C2O3)C1(O4)C56)C1CCCCC1 O=C(OCC1CC2OC34CCCCCCCCC5CC(OC(=O)c6ccccc6)C6CC7OC7C(C2O3)C1(O4)C56)c1ccccc1 CO;C[C@]1(C)O[C@H]1C;CO[C@@]1(C)OCCO1;cC(=O)OC;C=C(C)C IMPPAT3_PHYID016005 CID_11440181 Oxomatairesinol oxomatairesinol CID_11440181 CHEMBL4204857 ZINC000014646833 COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1C(=O)c1ccc(c(c1)OC)O COcccccc6O))))C[C@H]C=O)OC[C@@H]5C=O)cccccc6)OC)))O InChI=1S/C20H20O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,21-22H,7,10H2,1-2H3/t13-,14+/m1/s1 VBBXDTGECAKSAY-KGLIPLIRSA-N CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1 OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1 O=C1OCC(C(=O)c2ccccc2)C1Cc1ccccc1 cOC;cO;COC(=O)C;cC(C)=O IMPPAT3_PHYID016006 CID_21636083 Sikokianin A sikokianin a CID_21636083 ZINC000059872590 MolPort-039-338-896 COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O COcccccc6))[C@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1 QOPUSVUZHPIYER-GERHYJQASA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 cO;cOC;cC(=O)C IMPPAT3_PHYID016007 CID_70698172 Vladinol D vladinol d CID_70698172 CHEBI:69543 ZINC000014435794 OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O OC[C@@H][C@H]OC[C@@H]5C=O)cccccc6)OC)))O)))))))))cccccc6)OC)))O InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1 RWAKIPFJHIOZAN-PJSUUKDQSA-N CC(C1CCCCC1)C1CCC(C2CCCCC2)C1 OC(C1CCCCC1)C1COC(C2CCCCC2)C1 O=C(c1ccccc1)C1COC(c2ccccc2)C1 CO;COC;cC(C)=O;cOC;cO IMPPAT3_PHYID016008 CID_100781 Tuberostemonine tuberostemonine|Tuberostemonine CID_100781 CHEMBL517375 CHEBI:69383 ZINC000038149089 SCHEMBL19197310 MolPort-003-873-355 CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H]([C@@H]2[C@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C CC[C@@H][C@H]CCCCN[C@H]7[C@@H][C@@H][C@H]%11OC=O)[C@H]5C))))))C[C@H]5[C@@H]C[C@@H]C=O)O5))C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 GYOGHROCTSEKDY-JJDZUBOLSA-N CC1CCC(C2CC3C4CC(C)CC4CC4CCCCC2C43)C1 OC1CC2C(CC3CCCCN4C(C5CCC(O)O5)CC2C34)O1 O=C1CC2C(CC3CCCCN4C(C5CCC(=O)O5)CC2C34)O1 CN(C)C;COC(=O)C IMPPAT3_PHYID016009 CID_24721470 Stemonidine stemonidine|Stemonidine CID_24721470 ZINC000070454845 CO[C@H]1CCCN2[C@@H]([C@]31OC(=O)[C@H](C3)C)CC[C@H]2[C@H]1OC(=O)[C@H](C1)C CO[C@H]CCCN[C@@H][C@@]7OC=O)[C@H]C5)C)))))CC[C@H]5[C@H]OC=O)[C@H]C5)C InChI=1S/C19H29NO5/c1-11-9-14(24-17(11)21)13-6-7-15-19(10-12(2)18(22)25-19)16(23-3)5-4-8-20(13)15/h11-16H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,19+/m0/s1 TZPKEJFBTXRNTK-OSPICLMDSA-N CC1CCC(C2CCC3C2CCCCC32CCC(C)C2)C1 OC1CCC(C2CCC3N2CCCCC32CCC(O)O2)O1 O=C1CCC(C2CCC3N2CCCCC32CCC(=O)O2)O1 COC;CN(C)C;COC(=O)C IMPPAT3_PHYID016010 CID_101160220 Stemotinine stemotinine|Stemotinine CID_101160220 ZINC000169646770 O=C1O[C@@H](C[C@@H]1C)[C@@H]1CC[C@]23N1C[C@H](O2)CC[C@]13OC(=O)[C@@H](C1)C O=CO[C@@H]C[C@@H]5C)))[C@@H]CC[C@]N5C[C@H]O5)CC[C@@]7OC=O)[C@@H]C5)C InChI=1S/C18H25NO5/c1-10-7-14(22-15(10)20)13-4-6-18-17(8-11(2)16(21)24-17)5-3-12(23-18)9-19(13)18/h10-14H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,17-,18-/m0/s1 GRCVOPKGGZCLPF-HMVZOGCKSA-N CC1CCC(C2CCC34CC(CCC35CCC(C)C5)CC24)C1 OC1CCC(C2CCC34OC(CCC35CCC(O)O5)CN24)O1 O=C1CCC(C2CCC34OC(CCC35CCC(=O)O5)CN24)O1 COC(=O)C;C[C@@]1(C)OCCN1C IMPPAT3_PHYID016011 CID_6426912 Tuberostemonone tuberostemonone|Tuberostemonone CID_6426912 ZINC000033949476 CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]2[C@H]1OC(=O)[C@H]2C)[C@@H]1C[C@@H](C(=O)O1)C CC[C@@H][C@@H]CCCCNC7=O))[C@@H]CC=O)[C@H][C@H]%12OC=O)[C@H]5C))))))))[C@@H]C[C@@H]C=O)O5))C InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1 CHQGOWAOLJKTQX-NNCXNHCTSA-N CC1CCC(C2CC(C)C3CC(C)CC3CC3CCCCC2C3C)C1 OC1CC2C(O)CC(C3CCC(O)O3)N3CCCCC(CC2O1)C3O O=C1CC2C(=O)CC(C3CCC(=O)O3)N3CCCCC(CC2O1)C3=O CN(C)C(=O)C;CC(=O)C;COC(=O)C IMPPAT3_PHYID016012 CHEMSPIDER_9260563 Stemoamide Stemoamide C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H]1CCC(=O)N1CCC2 C[C@@H]C=O)O[C@H][C@H]5[C@@H]CCC=O)N5CCC%10 InChI=1S/C12H17NO3/c1-7-11-8-4-5-10(14)13(8)6-2-3-9(11)16-12(7)15/h7-9,11H,2-6H2,1H3/t7-,8-,9+,11+/m0/s1 MIHPYTYSLJCWQU-WYOJIJJFSA-N CC1CC2CCCC3C(C)CCC3C2C1 OC1CC2C(CCCN3C(O)CCC23)O1 O=C1CC2C(CCCN3C(=O)CCC23)O1 COC(=O)C;CC(=O)N(C)C IMPPAT3_PHYID016013 CID_12116764 Stemoninoamide stemoninoamide|Stemoninoamide CID_12116764 CHEMBL482672 ZINC000040943363 CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@H]2CCC1=O CC[C@H][C@H][C@H]O[C@]5C=CC=O)O5))C)))))CCCN[C@H]7CCC5=O InChI=1S/C17H23NO4/c1-3-11-15-12-6-7-14(19)18(12)8-4-5-13(15)21-17(11)9-10(2)16(20)22-17/h9,11-13,15H,3-8H2,1-2H3/t11-,12-,13+,15+,17-/m0/s1 DVRWOSGUHQABHJ-SCYMPEOESA-N CC1CCC2(C1)CC1CCCC3C(C)CCC3C1C2 OC1CCC2(CC3C(CCCN4C(O)CCC34)O2)O1 O=C1C=CC2(CC3C(CCCN4C(=O)CCC34)O2)O1 CC1=C[C@](C)(OC)OC1=O;CC(=O)N(C)C IMPPAT3_PHYID016014 CID_101670618 (1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione tuberostemoninol CID_101670618 ZINC000005822692 CC[C@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2[C@@]2([C@]31CCCCN(C3=O)[C@@H](C2)[C@@H]1C[C@@H](C(=O)O1)C)O)C CC[C@H][C@@H]OC=O)[C@@H][C@@H]5[C@@][C@@]8CCCCNC7=O))[C@@H]C9)[C@@H]C[C@@H]C=O)O5))C)))))))))))O)))C InChI=1S/C22H31NO6/c1-4-13-17-16(12(3)19(25)29-17)22(27)10-14(15-9-11(2)18(24)28-15)23-8-6-5-7-21(13,22)20(23)26/h11-17,27H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,16-,17-,21-,22-/m0/s1 YOBIPOVYJKVGIS-QHSDLTJRSA-N CC1CCC(C2CC3C4CC(C)CC4CC34CCCCC2C4C)C1 OC1CC2C(CC34CCCCN(C(C5CCC(O)O5)CC23)C4O)O1 O=C1CC2C(CC34CCCCN(C3=O)C(C3CCC(=O)O3)CC24)O1 COC(=O)C;CN(C)C(=O)C;CO IMPPAT3_PHYID016015 CID_101449918 Tuberostemospironine tuberostemospironine|Tuberostemospironine CID_101449918 ZINC000095919266 O=C1CC[C@@H]2N1CCCC[C@@]12OC(=O)[C@H]([C@@H]1O)C O=CCC[C@@H]N5CCCC[C@]7OC=O)[C@H][C@@H]5O))C InChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3/t8-,9-,11-,13-/m0/s1 FPBTZQXLGBERTH-PZEZNAACSA-N CC1CCC2(CCCCC3C(C)CCC32)C1 OC1CCC2(CCCCN3C(O)CCC32)O1 O=C1CCC2(CCCCN3C(=O)CCC32)O1 CC(=O)N(C)C;COC(=O)C;CO IMPPAT3_PHYID016016 CID_159966 Aknadinine aknadine|aknadinine|hernandoline|4-desmethylhasubanonine(same as aknadinine and hernanadoline)|4-desmethylhasubanonine(same as aknadinine and hernanadoline) CID_159966 CHEMBL1098359 COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1O)OC COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6O))OC InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1 XLWYWPDYNLZUJS-VQTJNVASSA-N CC1CCC23CCCC2(C1)C1CCCCC1CC3 OC1CCC23CCC4CCCCC4C2(CCN3)C1 O=C1C=CC23CCc4ccccc4C2(CCN3)C1 COC(=C(OC)C(=O)C)C;CN(C)C;cO;cOC IMPPAT3_PHYID016017 CID_442246 Hasubanonine hasubanonine|Hasubanonine CID_442246 CHEMBL1724728 CHEBI:5629 9TLC4WA6XC SCHEMBL518671 COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)OC COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6OC)))OC InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1 DXUSNRCTWFHYFS-LEWJYISDSA-N CC1CCC23CCCC2(C1)C1CCCCC1CC3 OC1CCC23CCC4CCCCC4C2(CCN3)C1 O=C1C=CC23CCc4ccccc4C2(CCN3)C1 COC(=C(OC)C(=O)C)C;CN(C)C;cOC IMPPAT3_PHYID016018 CHEMSPIDER_21531812 Isosinoacutine Isosinoacutine COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(OC)c(cc1)O)C COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cOC))ccc6))O)))))))C InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(23-2)15(22)9-12(19)13(20)8-11-4-5-14(21)18(24-3)17(11)19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-,19+/m0/s1 HXXOHXYFRUBUFP-ORAYPTAESA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cOC;cO IMPPAT3_PHYID016019 CID_193686 (+)-Stepharine (+)-stepharine|(+)stepharine CID_193686 CHEBI:132715 ZINC000020610265 COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2 COccOC))cccc6CC=CC=O)C=C6)))))C[C@H]5NCC9 InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1 OGJKMZVUJJYWKO-CYBMUJFWSA-N CC1CCC2(CC1)CC1CCCC3CCCC2C31 OC1CCC2(CC1)CC1NCCC3CCCC2C31 O=C1C=CC2(C=C1)CC1NCCc3cccc2c31 cOC;O=C1C=CCC=C1;CNC IMPPAT3_PHYID016020 CID_2129 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol compound ii CID_2129 CHEMBL43527 CHEBI:91532 RV6721I4H5 SCHEMBL9655059 OC(CN(CCc1ccc(c(c1)Cl)Cl)C)COc1ccc(cc1)NS(=O)(=O)C OCCNCCcccccc6)Cl))Cl)))))))C)))COcccccc6))NS=O)=O)C InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3 BQBSHJUQVIWEFM-UHFFFAOYSA-N C(CCCC1CCCCC1)CCCC1CCCCC1 C1CCC(CCNCCCOC2CCCCC2)CC1 c1ccc(CCNCCCOc2ccccc2)cc1 CO;CN(C)C;cCl;cOC;cNS(C)(=O)=O IMPPAT3_PHYID016021 CID_10358881 Stepharanine stepharanine|Stepharanine CID_10358881 CHEMBL251229 CHEBI:132718 COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)c(OC)c(cc1)O COcccCC[n+]c-c6cc%10O))))cccc6)cOC))ccc6))O InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1 BENXORZPKXUGMY-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID016022 CID_363262 Tsuduranine tuduranine|Tuduranine CID_363262 CHEBI:80910 ZINC000019550899 IMM2534G5P SCHEMBL563496 COc1cc2CCN[C@H]3c2c(-c2cc(O)ccc2C3)c1OC COcccCCN[C@H]c6c-cccO)ccc6C%10)))))))c%10OC InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1 KUECBJOPWMRHEX-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CNC IMPPAT3_PHYID016023 CID_94149 Capaurine capaurine CID_94149 CHEMBL478775 CHEBI:3366 ZINC000001719514 SCHEMBL679767 COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC COcccCCN[C@H]c6cc%10OC)))O)))CccC6)cOC))ccc6))OC InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1 GSPIMPLJQOCBFY-HNNXBMFYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID016024 CID_161665 Corydalmine (-)-corydalmine|corydalmine CID_161665 CHEMBL448891 ZINC000031474869 DV8DX4568D MolPort-019-996-257 COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)OC)O COcccccc6OC))))CCN[C@H]6Ccccccc6C%10))OC)))O InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 DIHXHTWYVOYYDC-INIZCTEOSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CCN1C2 cOC;CN(C)C;cO IMPPAT3_PHYID016025 CID_21589010 Corynoxidine corynoxidine CID_21589010 SCHEMBL18304032 COc1cc2CC[N@+]3([C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC)[O-] COcccCC[N@+][C@H]c6cc%10OC)))))CccC6)cOC))ccc6))OC))))))))[O-] InChI=1S/C21H25NO5/c1-24-18-6-5-13-9-17-15-11-20(26-3)19(25-2)10-14(15)7-8-22(17,23)12-16(13)21(18)27-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-,22-/m0/s1 QYEMUDHNCZHUKC-JTSKRJEESA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2 cOC;C[N@@+]([O-])(C)C IMPPAT3_PHYID016026 CID_10547386 Palmatrubine palmatrubine|Palmatrubine CID_10547386 CHEMBL3139798 ZINC000014636433 SCHEMBL12904353 MolPort-039-339-181 COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(O)c(cc1)OC COcccCC[n+]c-c6cc%10OC)))))cccc6)cO)ccc6))OC InChI=1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1 QBUIDYLGKMWNEA-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID016027 CID_12302744 Cepharamine cepharamine CID_12302744 COC1=C[C@@]23CCc4c([C@@]3(CC1=O)CCN2C)c(O)c(cc4)OC COC=C[C@]CCcc[C@@]6CC%10=O)))CCN9C)))))cO)ccc6))OC InChI=1S/C19H23NO4/c1-20-9-8-18-10-13(21)15(24-3)11-19(18,20)7-6-12-4-5-14(23-2)17(22)16(12)18/h4-5,11,22H,6-10H2,1-3H3/t18-,19+/m0/s1 RARWEROUOQPTCJ-RBUKOAKNSA-N CC1CCC23CCCC2(C1)C1CCCCC1CC3 OC1CCC23CCC4CCCCC4C2(CCN3)C1 O=C1C=CC23CCc4ccccc4C2(CCN3)C1 COC(=CC)C(=O)C;CN(C)C;cO;cOC IMPPAT3_PHYID016028 CID_21769937 [(1S,8S,10S,11R,13S)-3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate hernandifoline|stephisoferuline CID_21769937 COc1ccc(cc1O)/C=C/C(=O)O[C@H]1C[C@@]23CCN[C@@]43[C@@](C1OC)(OC)O[C@H](c1c2c(O)c(cc1)OC)C4 COcccccc6O)))/C=C/C=O)O[C@H]C[C@]CCN[C@]5[C@@]C9OC)))OC))O[C@H]cc%10cO)ccc6))OC))))))C5 InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+/t21-,22-,26?,27-,28-,29-/m0/s1 YYOXLLHHBARIFS-UYKHCPJDSA-N CC(CCC1CCCCC1)CC1CC2CC3CC24CCCC4(C1)C1CCCCC31 OC(CCC1CCCCC1)OC1CC2OC3CC24NCCC4(C1)C1CCCCC31 O=C(C=Cc1ccccc1)OC1CC2OC3CC24NCCC4(C1)c1ccccc13 cO;cOC;c/C=C/C(=O)OC;CNC;CO[C@](C)(C)OC;COC IMPPAT3_PHYID016029 CID_442156 Aknadicine aknadicine|aknadicine CID_442156 CHEBI:2529 COC1=C(OC)[C@]23[C@](CC1=O)(CCN2)c1c(CC3)ccc(c1O)OC COC=COC))[C@][C@]CC6=O)))CCN5)))ccCC6))cccc6O))OC InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1 KTRLYLXLXTXHPM-RBUKOAKNSA-N CC1CCC23CCCC2(C1)C1CCCCC1CC3 OC1CCC23CCC4CCCCC4C2(CCN3)C1 O=C1C=CC23CCc4ccccc4C2(CCN3)C1 COC(=C(OC)C(=O)C)C;CNC;cO;cOC IMPPAT3_PHYID016030 CID_5317122 Epistephanine epistephanine|epistephanine|Epistephanine CID_5317122 CHEMBL2063775 ZINC000070454481 COc1cc2CCN([C@H]3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C COcccCCN[C@H]c6cc%10OccC=NCCc6ccc%10OC)))OC))))))))CccccOcccC%18)ccc6OC)))))))))cc6)))))))))))))))C InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m1/s1 ZKHQJCUUEXSGCM-GDLZYMKVSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOc;cOC;CN(C)C;cC(=NC)C IMPPAT3_PHYID016031 CID_184517 Prostephanaberrine prostephanaberrine|Prostephanaberrine CID_184517 ZINC000085809713 MolPort-039-338-276 COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3cc3OCOc3c1)O)N(C)CC2 COC=CC[C@][C@]C6=O))C[C@@H]cc6ccOCOc5c9)))))))))O)))NC)CC5 InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1 AFTBFIOTWHPFTG-MJXNMMHHSA-N CC1CCCC23CCCC12CCC1CC2CCCC2CC13 OC1CCCC23CCNC12CCC1CC2OCOC2CC13 O=C1C=CCC23CCNC12CCc1cc2c(cc13)OCO2 CC=C(OC)C(=O)C;c1cOCO1;CO;CN(C)C IMPPAT3_PHYID016032 CID_184518 Stephanaberrine stephanaberrine CID_184518 CN1CCC23C41C[C@@H](O[C@]4(O)C(=O)CC2)c1c3cc2c(c1)OCO2 CNCCCC5C[C@@H]O[C@]5O)C=O)CC9)))))cc6cccc6)OCO5 InChI=1S/C18H19NO5/c1-19-5-4-16-3-2-15(20)18(21)17(16,19)8-14(24-18)10-6-12-13(7-11(10)16)23-9-22-12/h6-7,14,21H,2-5,8-9H2,1H3/t14-,16?,17?,18-/m1/s1 CRHLDFQHFBGPOT-AGERRDQYSA-N CC1CCC23CCCC24CC(CC14)C1CC2CCCC2CC13 OC1CCC23CCNC24CC(OC14)C1CC2OCOC2CC13 O=C1CCC23CCNC24CC(OC14)c1cc2c(cc13)OCO2 CN(C)C;CC(=O)[C@](O)(C)OC;c1cOCO1 IMPPAT3_PHYID016033 CAS_52389-15-8 Epistephamiersine epistephamiersine CO[C@H]1C(=O)C[C@@]23[C@@]4([C@@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2 CO[C@H]C=O)C[C@][C@@][C@@]6OC))O[C@@H]C5)cc7cOC))ccc6))OC)))))))))NC)CC5 InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21-/m0/s1 UTTZNWQGZHNUIG-JMMIECQRSA-N CC1CC2CC3CC24CCCC4(C1)C1CCCCC31 OC1CC2OC3CC24NCCC4(C1)C1CCCCC31 O=C1CC2OC3CC24NCCC4(C1)c1ccccc13 COC;CC(=O)C;CO[C@@](C)(C)OC;cOC;CN(C)C IMPPAT3_PHYID016034 CID_282017 Hypoepistephanine hypoepistephanine CID_282017 CHEMBL502779 COc1cc2CCN(C3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C COcccCCNCc6cc%10OccC=NCCc6ccc%10OC)))OC))))))))CccccOcccC%18)ccc6O))))))))cc6)))))))))))))))C InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3 FKHCVUFZOFEROS-UHFFFAOYSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOc;cOC;CN(C)C;cO;cC(=NC)C IMPPAT3_PHYID016035 CID_627343 Homostephanoline homostephanoline CID_627343 COC1=C(OC)C23C(CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)O COC=COC))CCCC6=O)))CCN5C))))ccCC6))cccc6OC)))O InChI=1S/C20H25NO5/c1-21-10-9-19-11-14(23)17(25-3)18(26-4)20(19,21)8-7-12-5-6-13(22)16(24-2)15(12)19/h5-6,22H,7-11H2,1-4H3 VCOZOQJXGDDART-UHFFFAOYSA-N CC1CCC23CCCC2(C1)C1CCCCC1CC3 OC1CCC23CCC4CCCCC4C2(CCN3)C1 O=C1C=CC23CCc4ccccc4C2(CCN3)C1 COC(=C(OC)C(=O)C)C;CN(C)C;cOC;cO IMPPAT3_PHYID016036 CID_91895298 16-Oxoprometaphanine 16-oxoprometaphanine|16-oxoprotometaphanine|16-oxoprometaphanine CID_91895298 ZINC000095914142 MolPort-035-705-742 COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)C(=O)C2 COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)C=O)C5 InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1 ZLACZJGCNXVIAX-NXXCRTJYSA-N CC1CC23CCC4CCCCC4C2(CCCC3C)C1 OC1CC23CCCC(O)C2(CCC2CCCCC23)N1 O=C1CC23CC=CC(=O)C2(CCc2ccccc23)N1 CC=C(OC)C(=O)C;cOC;CO;CC(=O)N(C)C IMPPAT3_PHYID016037 CID_190799 Stephasubine stephasubine|(+)-stephasubine CID_190799 ZINC000085894661 COc1cc2CCN([C@H]3c2cc1Oc1c(O)c(OC)cc2c1c(ncc2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C COcccCCN[C@H]c6cc%10OccO)cOC))ccc6cncc6)))CccccOcccC%22)ccc6OC)))))))))cc6)))))))))))))))))))C InChI=1S/C36H34N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-11,13,17-20,28,39H,12,14-16H2,1-4H3/t28-/m1/s1 NEYGQYOOZBPYMQ-MUUNZHRXSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cccc(c13)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cOc;cO;cnc IMPPAT3_PHYID016038 CID_181354 Oxostephabenine oxostephabenine CID_181354 CO[C@H]1[C@@H](OC(=O)c2ccccc2)CC23C4(C1(OC)O[C@H](C4)c1c3cc3c(c1)OCO3)N(C)C(=O)C2 CO[C@H][C@@H]OC=O)cccccc6))))))))CCCC6OC))O[C@H]C5)cc7cccc6)OCO5)))))))))))NC)C=O)C5 InChI=1S/C27H27NO8/c1-28-22(29)13-25-11-21(35-24(30)15-7-5-4-6-8-15)23(31-2)27(32-3)26(25,28)12-20(36-27)16-9-18-19(10-17(16)25)34-14-33-18/h4-10,20-21,23H,11-14H2,1-3H3/t20-,21+,23+,25?,26?,27?/m1/s1 RENGMXWYDJJRAP-AVUAEGJXSA-N CC1CC23CC4CC2CC(CC(C)C2CCCCC2)CC3(C1)C1CC2CCCC2CC41 OC1CC23CC(OC(O)C4CCCCC4)CC4OC(CC42N1)C1CC2OCOC2CC13 O=C1CC23CC(OC(=O)c4ccccc4)CC4OC(CC42N1)c1cc2c(cc13)OCO2 COC;CC(=O)N(C)C;cC(=O)OC;COC(C)(C)OC;c1cOCO1 IMPPAT3_PHYID016039 CID_497209 5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)- hernandine CID_497209 COc1c2OCOc2c2-c3c(C[C@H]4c2c1CCN4)ccc(c3OC)O COccOCOc5c-ccC[C@H]c6c%13CCN6)))))))cccc6OC)))O InChI=1S/C19H19NO5/c1-22-16-10-5-6-20-11-7-9-3-4-12(21)17(23-2)13(9)15(14(10)11)18-19(16)25-8-24-18/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1 YXEGRGRGBCJQIV-NSHDSACASA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;c1cOCO1;CNC;cO IMPPAT3_PHYID016040 CID_177515493 Hernandolinol hernandolinol|hernandolinol CID_177515493 COC1=C(OC)[C@@]23[C@](CC1O)(CCN3C)c1c(CC2)ccc(c1O)OC COC=COC))[C@][C@]CC6O)))CCN5C))))ccCC6))cccc6O))OC InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13?,19?,20-/m1/s1 LZOBTQFAAZQLPU-KJXRMHRDSA-N C1CCC2C(C1)CCC13CCCCC21CCC3 C1CCC2C(C1)CCC13CCCCC21CCN3 C1=CC23CCc4ccccc4C2(CC1)CCN3 COC(=C(OC)C)C;CO;CN(C)C;cO;cOC IMPPAT3_PHYID016041 CID_12312776 Metaphanine metaphanine CID_12312776 CHEMBL1187163 ZINC000039205776 0GES8NR11A COc1ccc2c(c1OC)[C@]13CCN([C@]43C[C@@H]2O[C@]4(C(=O)CC1)O)C COcccccc6OC)))[C@@]CCN[C@@]5C[C@@H]9O[C@]5C=O)CC%12)))O))))))C InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17+,18-,19-/m0/s1 VGXWMITWMBIILG-PZGXJPJSSA-N CC1CCC23CCCC24CC(CC14)C1CCCCC13 OC1CCC23CCNC24CC(OC14)C1CCCCC13 O=C1CCC23CCNC24CC(OC14)c1ccccc13 cOC;CN(C)C;CC(=O)[C@@](O)(C)OC IMPPAT3_PHYID016042 CID_91895299 Prometaphanine prometaphanine CID_91895299 ZINC000096023801 MolPort-035-705-743 COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)CC2 COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)CC5 InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1 WOJRBUGBSKAUMI-CJMONDIMSA-N CC1CCCC23CCCC12CCC1CCCCC13 OC1CCCC23CCNC12CCC1CCCCC13 O=C1C=CCC23CCNC12CCc1ccccc13 CC=C(OC)C(=O)C;cOC;CO;CN(C)C IMPPAT3_PHYID016043 CID_618654 Stephasunoline stephasunoline CID_618654 COC1C(O)CC23C4(C1(O)OC(C4)c1c3c(OC)c(cc1)OC)N(C)CC2 COCCO)CCCC6O)OCC5)cc7cOC))ccc6))OC)))))))))NC)CC5 InChI=1S/C20H27NO6/c1-21-8-7-18-9-12(22)17(26-4)20(23)19(18,21)10-14(27-20)11-5-6-13(24-2)16(25-3)15(11)18/h5-6,12,14,17,22-23H,7-10H2,1-4H3 WOGSBUNWOTVHQN-UHFFFAOYSA-N C1CCC2C(C1)C1CC3CCCC24CCCC34C1 C1CCC2C(C1)C1CC34NCCC23CCCC4O1 c1ccc2c(c1)C1CC34NCCC23CCCC4O1 COC;CO;COC(O)(C)C;cOC;CN(C)C IMPPAT3_PHYID016044 CID_160501 Stephanine stephanine CID_160501 CHEMBL601020 ZINC000002561271 MolPort-035-705-704 COc1cccc2-c3c4[C@@H](Cc12)N(C)CCc4cc1c3OCO1 COccccc-cc[C@@H]Cc%106))NC)CCc6ccc%10OCO5 InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1 UEAPAHNNFSZHMW-CQSZACIVSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID016045 CID_123173 Cyclopropene cyclopropene CID_123173 CHEBI:51205 7B8994OHJ0 SCHEMBL2326 C1=CC1 C=CC3 InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 OOXWYYGXTJLWHA-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 C1=CC1 IMPPAT3_PHYID016046 CID_129705295 6-Glucosyl-luteolin 6-glucosylayleuteolin CID_129705295 OC[C@]1(OC(O)[C@@H]([C@H]([C@@H]1O)O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O OC[C@]OCO)[C@@H][C@H][C@@H]6O))O))O))))ccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O InChI=1S/C21H20O12/c22-6-21(19(30)16(28)17(29)20(31)33-21)14-15(27)13-11(26)4-8(23)5-12(13)32-18(14)7-1-2-9(24)10(25)3-7/h1-5,16-17,19-20,22-26,28-31H,6H2/t16-,17-,19+,20?,21+/m1/s1 ADNAHLNFSBQNNO-VQYKZLEVSA-N CC1C2CCCCC2CC(C2CCCCC2)C1C1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1C1CCCCO1 O=c1c(C2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO;COC(O)C;coc;c=O IMPPAT3_PHYID016047 CID_44258485 6-Hydroxyluteolin 7-glucuronide 6-hydroxyluteolin 7-glucuronide CID_44258485 OC(=O)C1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O OC=O)CO[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)10-4-9(24)13-11(32-10)5-12(14(25)15(13)26)33-21-18(29)16(27)17(28)19(34-21)20(30)31/h1-5,16-19,21-23,25-29H,(H,30,31)/t16-,17-,18?,19?,21+/m0/s1 OEMKKZWJXLXULA-ZAJNMQHRSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CC(=O)O;CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID016048 CID_44258421 Scutellarein 6-glucoside 6-o-glucosylscutellarien CID_44258421 OCC1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OccO)cccc6O))c=O)cco6)cccccc6))O))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(31-14)32-20-11(25)6-13-15(17(20)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,16,18-19,21-23,25-29H,7H2/t14?,16-,18+,19?,21+/m1/s1 OMLROHMANJRCLP-LWACGCBYSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID016049 CID_54462250 Diosmetin 7-glucuronide diosmetin 7-glucuronide CID_54462250 MolPort-046-836-930 COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O COcccccc6O)))ccc=O)cco6)cccc6O)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 XCKMDTYMOHXUHG-SXFAUFNYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cOC;cO;c=O;coc;cO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID016050 CID_21123718 Strebloside strebloside|Strebloside|strebloside(k030) CID_21123718 CHEMBL449686 ZINC000042804478 CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]([C@@H]1OC)O)C CO[C@H][C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@@H][C@@H]6OC)))O))C InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24+,25+,26-,27+,28-,29+,30+,31+/m1/s1 BGGIZHKHJBQRTI-HJKWRMQUSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016051 CID_199567 3-[3,4-dimethoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde glucostrebloside|Glucostrebloside CID_199567 COC1C(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C(C1OC)OC1OC(CO)C(C(C1O)O)O)C COCCOCCCCCC6)O)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))OCCC6OC)))OCOCCO))CCC6O))O))O)))))))C InChI=1S/C37H56O15/c1-18-29(52-32-28(43)27(42)26(41)24(15-38)51-32)30(46-3)31(47-4)33(49-18)50-20-5-10-35(17-39)22-6-9-34(2)21(19-13-25(40)48-16-19)8-12-37(34,45)23(22)7-11-36(35,44)14-20/h13,17-18,20-24,26-33,38,41-45H,5-12,14-16H2,1-4H3 JZEOYNBUBJAENE-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;COC(C)OC;CO;CC1=CC(=O)OC1;CC=O IMPPAT3_PHYID016052 CID_101233455 Sarmethoside sarmethoside|Sarmethoside CID_101233455 ZINC000255264463 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)CO CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O))CO InChI=1S/C30H46O10/c1-28-8-6-17(39-27-25(35)26(37-3)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(7-9-30(19,29)36)15-10-22(33)38-14-15/h10,16-21,23-27,31-32,34-36H,4-9,11-14H2,1-3H3/t16-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28+,29-,30+/m1/s1 SGTRFSTXRZASHO-QHZXNDOASA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016053 CID_5351234 5,7-Dihydroxy-3',4'-dimethoxyflavone luteolin-3',4'-dimethyl ether CID_5351234 CHEMBL76426 ZINC000006018693 3FHI2X224O SCHEMBL2483636 MolPort-046-683-310 COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O COcccccc6OC))))ccc=O)cco6)cccc6O)))O InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3 AOLOMULCAJQEIG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID016054 CID_558047 1-Pentatriacontanol pentatriacontanol CID_558047 ZINC000062240790 SCHEMBL3462305 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C35H72O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36/h36H,2-35H2,1H3 KOZAWTKVXJYUKG-UHFFFAOYSA-N CO IMPPAT3_PHYID016055 CID_9806786 1-Hexatriacontanol hexatriacontanol CID_9806786 6AWF9SYZ4T SCHEMBL867394 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C36H74O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37/h37H,2-36H2,1H3 SKGCQRZZTHOERR-UHFFFAOYSA-N CO IMPPAT3_PHYID016056 CID_442021 Brucine brucine|brucine|Brucine CID_442021 CHEMBL501756 CHEBI:3193 ZINC000001069090 6NG17YCK6H SCHEMBL113229 MolPort-047-117-341 COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 COcccccc6OC))))N[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 RRKTZKIUPZVBMF-IBTVXLQLSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;CN(C)C;COC;CC=C(C)C IMPPAT3_PHYID016057 CID_5320815 Candidine qingdainone CID_5320815 CHEMBL503442 ZINC000102176295 SCHEMBL12290061 O=C1c2ccccc2N/C/1=c/1\c2nc3ccccc3c(=O)n2c2c1cccc2 O=Ccccccc6N/C/9=c\cncccccc6c=O)n%10cc\%13cccc6 InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19- DXENDDMPDZMHSQ-VXPUYCOJSA-N CC1C2CCCCC2CC1C1C2CCCCC2C2C(C)C3CCCCC3CC21 OC1C2CCCCC2NC1C1C2CCCCC2N2C(O)C3CCCCC3NC12 O=C1C(=c2c3ccccc3n3c(=O)c4ccccc4nc23)Nc2ccccc21 cC(=O)C;cNC;cnc;c=O;cn(c)c IMPPAT3_PHYID016058 CID_64048 Benzoyleneurea benzoyleneurea|2,4(1h,3h)-quinazolinedione CID_64048 CHEMBL421646 ZINC000000150158 18K00A531C SCHEMBL37945 MolPort-001-790-641 O=c1[nH]c2ccccc2c(=O)[nH]1 O=c[nH]cccccc6c=O)[nH]%10 InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) SDQJTWBNWQABLE-UHFFFAOYSA-N CC1CC(C)C2CCCCC2C1 OC1NC(O)C2CCCCC2N1 O=c1[nH]c(=O)c2ccccc2[nH]1 c=O;c[nH]c IMPPAT3_PHYID016059 CID_24836660 Sarmentoside A sarmentoside a|Sarmentoside A CID_24836660 ZINC000095827448 O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1 AZOXLPPOBHVORY-VBVNMADNSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID016060 CID_56840970 Sarmentoside E sarmentoside e|Sarmentoside E CID_56840970 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@@]1(CC[C@@H](C3)OC1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)C(=O)O2)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@@]6CC[C@@H]C6)OCO[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))C=O)O5)))O)))))))))O InChI=1S/C29H40O11/c1-13-21(31)22(32)23(33)24(38-13)39-15-3-7-27-17-4-6-26(2)16(14-9-20(30)37-12-14)5-8-28(26,35)18(17)10-19(40-25(27)34)29(27,36)11-15/h9,13,15-19,21-24,31-33,35-36H,3-8,10-12H2,1-2H3/t13-,15-,16+,17-,18+,19+,21+,22+,23+,24?,26+,27+,28-,29+/m0/s1 YEZQJDLHLVLEJL-ZHTZAMPBSA-N CC1CCC(C2CCC3C2CCC2C3CC3CC(C)C24CCC(CC2CCCCC2)CC34)C1 OC1CC(C2CCC3C2CCC2C3CC3OC(O)C24CCC(OC2CCCCO2)CC34)CO1 O=C1C=C(C2CCC3C2CCC2C3CC3OC(=O)C24CCC(OC2CCCCO2)CC34)CO1 CC1=CC(=O)OC1;CO;COC(=O)C;COC(C)OC IMPPAT3_PHYID016061 CID_56841097 (1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one (1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one|strogoside CID_56841097 O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@H]1OC(=O)[C@]34[C@@H]1[C@H]2CC[C@]4(O)C[C@H](C[C@H]3O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@H]OC=O)[C@@][C@@H]5[C@H]9CC[C@]6O)C[C@H]C[C@H]%10O)))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))))))))))))O InChI=1S/C29H40O12/c1-12-21(32)22(33)23(34)24(39-12)40-14-8-18(30)29-20-16(3-5-27(29,36)9-14)28(37)6-4-15(13-7-19(31)38-11-13)26(28,2)10-17(20)41-25(29)35/h7,12,14-18,20-24,30,32-34,36-37H,3-6,8-11H2,1-2H3/t12-,14-,15+,16+,17+,18+,20+,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1 KQFJYBQSUBTVMD-YRBXTFEBSA-N CC1CCC(C2CCC3C2CC2CC(C)C45CCC(CC6CCCCC6)CC4CCC3C25)C1 OC1CC(C2CCC3C2CC2OC(O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1 O=C1C=C(C2CCC3C2CC2OC(=O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1 CC1=CC(=O)OC1;CO;COC(=O)C;CO[C@@H](C)OC IMPPAT3_PHYID016062 CID_91873479 (4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one dihydroouabain CID_91873479 OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1[C@H](O)C[C@@]1([C@]2(O)CC[C@@H]1[C@H]1COC(=O)C1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@H][C@@H]%10[C@H]O)C[C@@][C@]6O)CC[C@@H]5[C@H]COC=O)C5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-/m0/s1 ZTFGOPUOTATSAL-HJERHWCISA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CO[C@@H](C)OC;COC(=O)C IMPPAT3_PHYID016063 CID_120704 Divaricoside divaricoside CID_120704 CHEBI:4668 ZINC000008234204 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1 LEORFFVSVUWAEY-WJOPOJKJSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016064 CID_102052699 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one emicymarin CID_102052699 CO[C@H]1[C@H](O)C(O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C CO[C@H][C@H]O)CO[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@H]6O))C InChI=1S/C30H46O9/c1-16-23(32)25(36-4)24(33)26(38-16)39-18-5-9-27(2)20-6-10-28(3)19(17-13-22(31)37-15-17)8-12-30(28,35)21(20)7-11-29(27,34)14-18/h13,16,18-21,23-26,32-35H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,23+,24-,25+,26?,27+,28+,29-,30-/m0/s1 MABTYQWWFMMYTE-DMDLFZKXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;COC(C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016065 CID_25438 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one erysimosol|Erysimosol CID_25438 OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC(CO[C@@H]2C(O)C[C@H](OC2C)O)[C@H](C(C1O)O)O OC[C@]CC[C@@H]C[C@@]6O)CCCC%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]OCCO[C@@H]CO)C[C@H]OC6C)))O)))))))[C@H]CC6O))O))O InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1 FWXUQGTVECLNCB-OKDYQEHCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCOC6)O5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCOC6)O5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;CO[C@@H](OC)C;COC;CO[C@H](O)C IMPPAT3_PHYID016066 CID_12305974 4-[(3S,5S,10R,13R,14S,17S)-5,14-Dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyl-oxan-2-YL]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-YL]-5H-furan-2-one periplocymarin CID_12305974 ZINC000095914279 9M3584249U CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O))C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m1/s1 XRWQBDJPMXRDOQ-YUUDFPFBSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016067 CID_14463159 Periplocin periplocin|Periplocin CID_14463159 ZINC000079216652 199X940O3K MolPort-020-005-984 CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 KWBPKUMWVXUSCA-AXQDKOMKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 COC;C[C@H](OC)OC;CO[C@@H](C)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID016068 CID_16760601 Strophanthin G strophanthin,g- CID_16760601 OCC12C(O)CC(CC2(O)CCC2C1C(O)CC1(C2(O)CCC1C1=CC(=O)OC1)C)OC1OC(C)C(C(C1O)O)O.O.O.O.O.O.O.O.O OCCCO)CCCC6O)CCCC%10CO)CCC6O)CCC5C=CC=O)OC5)))))))))C))))))))))OCOCC)CCC6O))O))O.O.O.O.O.O.O.O.O InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2 TYBARJRCFHUHSN-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CO;CC1=CC(=O)OC1;COC(C)OC;O IMPPAT3_PHYID016069 CID_21123938 (4aR,5aS,6R,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one n-oxide of brucine|brucine n-oxide|brucine-n-oxide CID_21123938 ZINC000253687000 SCHEMBL15348565 COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)[O-] COcccccc6OC))))N[C@@H][C@]5CC[N@@+][C@H]5C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11))))))))))[O-] InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25+/m0/s1 HHHQMKWPZAYIAE-WAIXHZNCSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;C[N@@+]([O-])(C)C;COC;CC=C(C)C IMPPAT3_PHYID016070 CID_12303796 alpha-COLUBRINE alpha colubrine|alpha-colubrine|α-colubrine CID_12303796 CHEMBL2164940 CHEBI:132696 ZINC000004887026 42R57747MD COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@H]1C[C@H]4C(=CCO3)C2 COcccccc6)NC=O)C[C@H][C@H][C@H]6[C@]9CCN[C@H]5C[C@H]9C=CCO%14)))C6 InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 CAPUGADOGHKUQS-JPPAUQSISA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;CN(C)C;CC=C(C)C;COC IMPPAT3_PHYID016071 CID_251890 beta-COLUBRINE beta colubrine|beta-colubrine|β-colubrine CID_251890 CHEMBL1994566 CHEBI:132697 ZINC000004805016 PEK2HDB6QQ COc1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4 COcccccc6)[C@]CCN[C@H]5C[C@@H][C@@H][C@@H]9N%12C=O)C[C@@H]6OCC=C%11C%15 InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 ZTHVHELPCLGXHF-JPPAUQSISA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;CN(C)C;cN(C)C(=O)C;COC;CC=C(C)C IMPPAT3_PHYID016072 CID_73393 Strychnine N-oxide genostrychnine|strychnine n-oxide|Strychnine N-oxide CID_73393 CHEMBL138585 CHEBI:132703 ZINC000004214344 774C760V46 O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N+]([C@H]1C4)(C3)[O-] O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CC[N+][C@H]5C%16))C%16)[O-] InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 ADTDBAKUQAKBGZ-VXJIXCKJSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46 cN(C)C(=O)C;COC;CC=C(C)C;C[N+]([O-])(C)C IMPPAT3_PHYID016073 CID_3083907 (10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione (10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione|icajine CID_3083907 CHEMBL2164624 CHEBI:132668 ZINC000001716562 SCHEMBL1445138 CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]3N(c3c2cccc3)C(=O)C5)C1 CNCC[C@@]C=O)C[C@H]C=CCO[C@@H][C@H]7[C@@H]%11Ncc%14cccc6))))))C=O)C6)))))))))C9 InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1 RNZRHJNFQWMXHB-ZXXLSYNSSA-N CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 CN(C)C;CC(=O)C;CC=C(C)C;COC;cN(C)C(=O)C IMPPAT3_PHYID016074 CID_12314414 Novacine novacine|Novacine|novacine (n-methyl-pseudobrucine) CID_12314414 CHEMBL2164627 CHEBI:132669 ZINC000044602305 COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O COcccccc6OC))))N[C@@H][C@]5CCNC)CC=CCO[C@H][C@@H]%12[C@H]7CC%14=O)))))CC%14=O InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 POLBLONFVZXVPI-SVFVWZOVSA-N CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 cOC;cN(C)C(=O)C;CN(C)C;CC=C(C)C;COC;CC(=O)C IMPPAT3_PHYID016075 CID_21723446 Pseudostrychnine pseudostrychnine|Pseudostrychnine|(-)-pseudostrychnine|pseudo-strychnine CID_21723446 CHEMBL2164943 CHEBI:132666 ZINC000001657257 O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@]1(C4)O)C3 O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CCN[C@]5C%16)O))C%16 InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1 HCCFPODVEOBUMM-YOQTYQRRSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cN(C)C(=O)C;COC;CC=C(C)C;CN(C)[C@@](O)(C)C IMPPAT3_PHYID016076 CID_101595 Vomicine vomicine|Vomicine CID_101595 CHEMBL2164625 CHEBI:10019 ZINC000004097975 4R9445MB8M SCHEMBL3371643 MolPort-046-153-736 CN1CC[C@@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]2N(c2c3cccc2O)C(=O)C5)C1 CNCC[C@@]C=O)C[C@H]C=CCO[C@@H][C@H]7[C@@H]%11Ncc%14cccc6O)))))))C=O)C6)))))))))C9 InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1 ZMTYENXGROJCEA-LNKPQSDASA-N CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 CN(C)C;CC(=O)C;CC=C(C)C;COC;cN(C)C(=O)C;cO IMPPAT3_PHYID016077 CID_3084770 Angustidine angustidine CID_3084770 ZINC000013360061 Cc1ncc2c(c1)cc1-c3[nH]c4c(c3CCn1c2=O)cccc4 Ccncccc6)cc-c[nH]ccc5CCn9c%13=O))))))cccc6 InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3 JCBVEVKMVDYNPQ-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12 O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12 cn(c)C;c=O;cnc;c[nH]c IMPPAT3_PHYID016078 CID_3084765 Angustoline angustoline CID_3084765 SCHEMBL3130934 CC(c1cncc2c1cc1-c3[nH]c4c(c3CCn1c2=O)cccc4)O CCccnccc6cc-c[nH]ccc5CCn9c%13=O))))))cccc6))))))))))))))))O InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3 NDHJXXLIRWAMEN-UHFFFAOYSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12 O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12 cnc;c[nH]c;cn(c)C;c=O;CO IMPPAT3_PHYID016079 CID_3083630 Pseudobrucine pseudobrucine|Pseudobrucine CID_3083630 CHEMBL2164941 CHEBI:132667 ZINC000033903630 COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@]4(O)C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 COcccccc6OC))))N[C@@H][C@]5CCN[C@@]5O)C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11 InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1 JNNROFOMHXIAMQ-UDSSAEOASA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;CN(C)[C@@](O)(C)C;COC;CC=C(C)C IMPPAT3_PHYID016080 CID_10382239 (1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one isostrychnine CID_10382239 OC/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1 OC/C=C\CNCC[C@@][C@@H]5C[C@@H]\9C=CCC=O)N[C@H]%106)cc%11cccc6 InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7+/t15-,18-,20-,21+/m0/s1 PNYOGGAOQVIZDM-KEUZPKPFSA-N CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 C=C1CN2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 CO;C/C=C(\C)C;CN(C)C;CC=C(C)C;cN(C)C(=O)C IMPPAT3_PHYID016081 CID_91617603 Unii-E695J9A64A macusine b|Macusine B CID_91617603 ZINC000255223802 E695J9A64A C/C=C\1/C[N@+]2(C)[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO C/C=C/C[N@+]C)[C@@H][C@@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16+,18-,19-,22+/m0/s1 KRTATNOTKFNEFT-GXFHUVTISA-N CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 C/C=C(/C)C;C[N@+](C)(C)C;c[nH]c;CO IMPPAT3_PHYID016082 CID_101282059 (1R,11R,12R,13R,14Z,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one protostrychnine|Protostrychnine CID_101282059 OC/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)CC(=O)N([C@H]31)c1c4cccc1 OC/C=C\CNCC[C@@][C@@H]5C[C@@H]\9[C@H][C@H]O)CC=O)N[C@H]%106)cc%11cccc6 InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5+/t13-,16+,17-,19-,20-,21+/m0/s1 UBCAPJGELHAUQV-XIQBLHLHSA-N CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 C=C1CN2CCC34c5ccccc5N5C(=O)CCC(C1CC23)C54 CO;C/C=C(\C)C;CN(C)C;cN(C)C(=O)C IMPPAT3_PHYID016083 CID_102067318 Pseudo-alpha-colubrine pseudo-alpha-colubrine CID_102067318 ZINC000085508560 COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@@]1(O)C[C@H]4C(=CCO3)C2 COcccccc6)NC=O)C[C@H][C@H][C@H]6[C@]9CCN[C@@]5O)C[C@H]9C=CCO%14)))C6 InChI=1S/C22H24N2O4/c1-27-13-2-3-15-16(8-13)24-18(25)9-17-19-14-10-22(26)21(15,20(19)24)5-6-23(22)11-12(14)4-7-28-17/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1 INVSLAPXYYHYAD-FCGMOTLLSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;CN(C)[C@@](O)(C)C;CC=C(C)C;COC IMPPAT3_PHYID016084 CID_102067319 (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one pseudo-beta-colubrine|pseudo-β-colubrine CID_102067319 ZINC000006018794 COc1ccc2c(c1)[C@@]13CCN4[C@@]3(O)C[C@@H]3[C@@H]5[C@@H]1N2C(=O)C[C@@H]5OCC=C3C4 COcccccc6)[C@]CCN[C@@]5O)C[C@@H][C@@H][C@@H]9N%12C=O)C[C@@H]6OCC=C%11C%15 InChI=1S/C22H24N2O4/c1-27-13-2-3-16-15(8-13)21-5-6-23-11-12-4-7-28-17-9-18(25)24(16)20(21)19(17)14(12)10-22(21,23)26/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1 IAXQXCLSCCGKFA-FCGMOTLLSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;CN(C)[C@@](O)(C)C;cN(C)C(=O)C;COC;CC=C(C)C IMPPAT3_PHYID016085 CID_101289829 [(13Z,14S,16S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol c-mavacurine CID_101289829 OCC1[C@H]2C[C@H]3c4n1c1ccccc1c4CC[N+]3(C/C/2=C\C)C OCC[C@H]C[C@H]cn6cccccc6c9CC[N+]%13C/C/%17=C\C))))C InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3+/t16-,18?,19-,22?/m0/s1 HFLUPWJGJPYITM-ILIQZIPWSA-N CC1CC2CCC3C4CCCCC4C4CC1CC2C34 CC1CN2CCC3C4CCCCC4N4CC1CC2C34 C=C1C[NH+]2CCc3c4n(c5ccccc35)CC1CC42 CO;cn(c)C;C[N+](C)(C)C;C/C=C(\C)C IMPPAT3_PHYID016086 CID_21723445 16-Methoxystrychnine methoxystrychinine CID_21723445 ZINC000095876291 CO[C@@]12C[C@H]3C4=CCO[C@@H]5[C@H]3[C@H]3[C@]2(CCN1C4)c1ccccc1N3C(=O)C5 CO[C@]C[C@H]C=CCO[C@@H][C@H]7[C@H][C@]%11CCN%14C%12))))cccccc6N9C=O)C%13 InChI=1S/C22H24N2O3/c1-26-22-11-14-13-6-9-27-17-10-18(25)24-16-5-3-2-4-15(16)21(22,20(24)19(14)17)7-8-23(22)12-13/h2-6,14,17,19-20H,7-12H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1 BMDMNLBIKSAWCI-FCGMOTLLSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 CO[C@](C)(C)N(C)C;CC=C(C)C;COC;cN(C)C(=O)C IMPPAT3_PHYID016087 CID_71453399 3-Methoxyicajine 3-methoxyicajine CID_71453399 CHEMBL2164626 ZINC000095552818 COC1=C2CN(C)CC[C@@]34C(=O)C[C@@H]2[C@H]2[C@@H](OC1)CC(=O)N([C@H]32)c1c4cccc1 COC=CCNC)CC[C@@]C=O)C[C@@H]9[C@H][C@@H]OC%14))CC=O)N[C@H]%106)cc%11cccc6 InChI=1S/C23H26N2O4/c1-24-8-7-23-15-5-3-4-6-16(15)25-20(27)10-17-21(22(23)25)13(9-19(23)26)14(11-24)18(28-2)12-29-17/h3-6,13,17,21-22H,7-12H2,1-2H3/t13-,17-,21-,22-,23+/m0/s1 FAXARKVDBXPYHL-LZZFVXCTSA-N CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 COC(=C(C)C)C;CN(C)C;CC(=O)C;COC;cN(C)C(=O)C IMPPAT3_PHYID016088 CID_211181 4-Hydroxystrychnine 4-hydroxystrychnine|4-hydroxy strychnine|4-hydroxy strychnine CID_211181 O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1c(O)cccc1C12CCN([C@H]1C4)C3 O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11ccO)cccc6C9CCN[C@H]5C%16))C%16 InChI=1S/C21H22N2O3/c24-14-3-1-2-13-19(14)23-17(25)9-15-18-12-8-16-21(13,20(18)23)5-6-22(16)10-11(12)4-7-26-15/h1-4,12,15-16,18,20,24H,5-10H2/t12-,15-,16-,18-,20-,21?/m0/s1 NZPSURVTGWFING-BEONAWIISA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cN(C)C(=O)C;COC;CC=C(C)C;cO;CN(C)C IMPPAT3_PHYID016089 CHEMSPIDER_10145696 Cuchiloside cuchiloside|cuchiloside Oc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O Occcccc6))CCO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O InChI=1S/C19H28O11/c20-10-3-1-9(2-4-10)5-6-27-19-17(26)15(24)14(23)12(30-19)8-29-18-16(25)13(22)11(21)7-28-18/h1-4,11-26H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1 COATVAWKNHHMEI-RQASCESESA-N C1CCC(CCCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(CCOC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(CCOC2CCCC(COC3CCCCO3)O2)cc1 cO;CO[C@@H](C)OC;CO IMPPAT3_PHYID016090 CID_21680050 2-Hydroxy-3-methoxystrychnine 2-hydroxy-3-methoxy strychnine|2-hydroxy-3-methoxystrychnine|2-hydroxy-3-methoxystrychnine CID_21680050 CHEBI:132705 ZINC000095912155 COc1cc2N3C(=O)C[C@H]4[C@H]5[C@H]3[C@@]3(c2cc1O)CCN1[C@H]3C[C@H]5C(=CCO4)C1 COcccNC=O)C[C@H][C@H][C@H]6[C@@]c9cc%13O))))CCN[C@H]5C[C@H]9C=CCO%14)))C6 InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1 ABWRSFGMUNFXLV-QOQMYPBTSA-N CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 cOC;cN(C)C(=O)C;cO;CN(C)C;CC=C(C)C;COC IMPPAT3_PHYID016091 CID_101532796 (1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one isobrucine CID_101532796 OC/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC OC/C=C\CNCC[C@@][C@@H]5C[C@@H]\9C=CCC=O)N[C@H]%106)cc%11cccc6)OC)))OC InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15-,20-,22-,23+/m0/s1 XTGYWZXUYFAABL-LFKRQCONSA-N CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 C=C1CN2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 CO;C/C=C(\C)C;CN(C)C;CC=C(C)C;cN(C)C(=O)C;cOC IMPPAT3_PHYID016092 CID_124079392 (1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one (1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one|isobrucine n-oxide|isobrucine-n-oxide|Isobrucine N-oxide CID_124079392 OC/C=C\1/C[N+]2([O-])CC[C@@]34C2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC OC/C=C/C[N+][O-])CC[C@@]C5C[C@@H]/9C=CCC=O)N[C@H]%106)cc%11cccc6)OC)))OC InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20?,22-,23+,25?/m0/s1 ICEFLCNOUJCINW-DLOVHLCKSA-N CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 CO;C/C=C(/C)C;C[N+]([O-])(C)C;CC=C(C)C;cN(C)C(=O)C;cOC IMPPAT3_PHYID016093 CID_124079391 Isostrychnine N-oxide isostrychnine n-oxide|isostrychnine-n-oxide CID_124079391 CHEBI:132661 ZINC000014681392 OC/C=C\1/C[N+]2([O-])CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1 OC/C=C/C[N+][O-])CC[C@@][C@@H]5C[C@@H]/9C=CCC=O)N[C@H]%106)cc%11cccc6 InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+,23?/m0/s1 JSOOHERMGHRAQI-WMJCWLERSA-N CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 CO;C/C=C(/C)C;C[N+]([O-])(C)C;CC=C(C)C;cN(C)C(=O)C IMPPAT3_PHYID016094 CID_10466307 Loganetin loganetin|Loganetin CID_10466307 ZINC000038918080 SCHEMBL10042272 MolPort-039-052-622 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H][C@@H]5C))O)))))O InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 XWOHZIIPBYAMJX-KHBMLBSESA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1=CC2CCCC2CO1 COC(=O)C1=CO[C@@H](O)CC1;CO IMPPAT3_PHYID016095 CID_102095941 Strychnochrysine strychnochrysine CID_102095941 ZINC000073242950 OC/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)c1cc2-c3[nH]c4c(c3CC[n+]2cc1CC)cccc4 OC/C=C\CNCC[C@@][C@@H]5C[C@@H]\9[C@H][C@H]O)C=CN[C@H]%106)cc%11cccc6))))))))ccc-c[nH]ccc5CC[n+]9cc%13CC))))))))cccc6 InChI=1S/C38H38N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1 QXXYTXDTJHCEMI-XRIXGUHOSA-O CC1CC2CCC34C2CC1C1CC(C2CCC5CCC6C7CCCCC7CC6C5C2)CC(C2CCCCC23)C14 CC1CN2CCC34C5CCCCC5N5CC(C6CCN7CCC8C9CCCCC9NC8C7C6)CC(C1CC23)C54 C=C1CN2CCC34c5ccccc5N5C=C(c6cc[n+]7c(c6)-c6[nH]c8ccccc8c6CC7)CC(C1CC23)C54 CO;C/C=C(\C)C;c[n+](c)C;CN(C)C;cC(=CN(c)C)C;c[nH]c IMPPAT3_PHYID016096 CID_11022778 Geissoschizal geissoschizal CID_11022778 ZINC000137481360 O=CC[C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2 O=CC[C@H]C[C@@H]NC/C/6=C/C))))CCcc6[nH]cc5cccc6 InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,14,18,20H,7-9,11-12H2,1H3/b13-2-/t14-,18-/m0/s1 BPOHSWSDHJBBKX-VILUJCMCSA-N CC1CCC2C(CCC3C4CCCCC4CC23)C1 CC1CCC2C3NC4CCCCC4C3CCN2C1 C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 CC=O;CN(C)C;C/C=C(/C)C;c[nH]c IMPPAT3_PHYID016097 CID_181484 Condensamine 11-methoxyhenningsamine|condensamine|11-methoxyhenningsamine CID_181484 COc1ccc2c(c1)N(C(=O)C)[C@@H]1C32CCN2[C@H]3C[C@@H]3[C@H]1[C@@H](OCC=C3C2)OC(=O)C COcccccc6)NC=O)C))[C@@H]C5CCN[C@H]5C[C@@H][C@H]9[C@@H]OCC=C7C%11)))))OC=O)C InChI=1S/C24H28N2O5/c1-13(27)26-19-10-16(29-3)4-5-18(19)24-7-8-25-12-15-6-9-30-23(31-14(2)28)21(22(24)26)17(15)11-20(24)25/h4-6,10,17,20-23H,7-9,11-12H2,1-3H3/t17-,20-,21+,22-,23-,24?/m0/s1 COYAPIDJCSAGJF-MRORPXPDSA-N C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 cOC;cN(C(C)=O)C;CN(C)C;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID016098 CID_442515 Cantleyine cantleyine CID_442515 CHEBI:3365 COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O COC=O)ccnccc6C[C@@H][C@@H]5C))O InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1 MJGLQDXKEOEIFB-LDWIPMOCSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 cC(=O)OC;cnc;CO IMPPAT3_PHYID016099 CID_101286227 Henningsamine henningsamine CID_101286227 CC(=O)O[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1N(C(=O)C)c4c(C51[C@H](C3)N(C2)CC5)cccc4 CC=O)O[C@@H]OCC=C[C@H][C@@H]7[C@@H]NC=O)C))ccC5[C@H]C9)NC%11)CC5)))))cccc6 InChI=1S/C23H26N2O4/c1-13(26)25-18-6-4-3-5-17(18)23-8-9-24-12-15-7-10-28-22(29-14(2)27)20(21(23)25)16(15)11-19(23)24/h3-7,16,19-22H,8-12H2,1-2H3/t16-,19-,20+,21-,22-,23?/m0/s1 ZRBMSORDEMTJNR-PDCDEOOLSA-N C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 CO[C@@H](OC(C)=O)C;CC=C(C)C;cN(C(C)=O)C;CN(C)C IMPPAT3_PHYID016100 CID_13994712 11-Methoxydiaboline 11-methoxydiaboline|11-methoxydiaboline CID_13994712 ZINC000238781076 FT3S93R9T8 COc1ccc2c(c1)N(C(=O)C)[C@@H]1[C@@]32CCN2[C@H]3C[C@@H]3[C@H]1[C@H](O)OCC=C3C2 COcccccc6)NC=O)C))[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@H]O)OCC=C7C%11 InChI=1S/C22H26N2O4/c1-12(25)24-17-9-14(27-2)3-4-16(17)22-6-7-23-11-13-5-8-28-21(26)19(20(22)24)15(13)10-18(22)23/h3-5,9,15,18-21,26H,6-8,10-11H2,1-2H3/t15-,18-,19+,20-,21+,22+/m0/s1 CWUAKNMXNCKRQK-ZKRAORQLSA-N C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 cOC;cN(C(C)=O)C;CN(C)C;CO[C@@H](O)C;CC=C(C)C IMPPAT3_PHYID016101 CID_21628627 Bisnordihydrotoxyferine bisnordihydrotoxiferine CID_21628627 CHEMBL403151 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6N(CC5)C/C/1=C/C C/C=C/CNCC[C@@][C@@H]5C[C@@H]/9C=CNcccccc6[C@@][C@@H]9C=CN[C@H]%19%15)cc%20cccc6))))))))[C@H]C[C@@H]6NCC9))C/C/6=C/C InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1 XISKMNBBUQQBBE-SWFQZPKUSA-N CC1CC2CCC34C2CC1C1CC2C5CCCCC5C56CCC7CC(C)C(CC75)C(CC(C5CCCCC53)C14)C26 CC1CN2CCC34C5CCCCC5N5CC6C7CC8N(CCC89C8CCCCC8N(CC(C1CC23)C54)C69)CC7C C=C1CN2CCC34c5ccccc5N5C=C6C7CC8N(CCC89c8ccccc8N(C=C(C1CC23)C54)C69)CC7=C C/C=C(/C)C;CN(C)C;cN(C)C=C(C)C IMPPAT3_PHYID016102 CID_13994710 11-Methoxy-henningsamine 11-methoxy henningsamine CID_13994710 ZINC000031500787 COc1ccc2c(c1)N(C(=O)C)[C@@H]1[C@@]32CCN2[C@H]3C[C@@H]3[C@H]1[C@@H](OCC=C3C2)OC(=O)C COcccccc6)NC=O)C))[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@@H]OCC=C7C%11)))))OC=O)C InChI=1S/C24H28N2O5/c1-13(27)26-19-10-16(29-3)4-5-18(19)24-7-8-25-12-15-6-9-30-23(31-14(2)28)21(22(24)26)17(15)11-20(24)25/h4-6,10,17,20-23H,7-9,11-12H2,1-3H3/t17-,20-,21+,22-,23-,24+/m0/s1 COYAPIDJCSAGJF-QECFBVRUSA-N C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1 C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43 C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35 cOC;cN(C(C)=O)C;CN(C)C;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID016103 CID_210990 14-Hydroxyicajine 14-hydroxyicajine CID_210990 CN1CCC23C(=O)CC4(C(=CCOC5C4C3N(c3c2cccc3)C(=O)C5)C1)O CNCCCC=O)CCC=CCOCC7C%11Ncc%14cccc6))))))C=O)C6)))))))))C9))O InChI=1S/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3 AHOSVLHVFRDGQF-UHFFFAOYSA-N CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 CN(C)C;CC(=O)C;CC=C(C)C;COC;cN(C)C(=O)C;CO IMPPAT3_PHYID016104 CID_12443148 Sumaresinol sumaresinoic-acid CID_12443148 CHEMBL486807 CHEBI:80906 ZINC000004349900 ZLX0T88D9C SCHEMBL12447712 O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O O[C@@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@H]CC6))O))))C))CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 KLHSKTMVSOWVLD-WPDRYGPBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016105 CID_5316043 [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-enoate coniferyl-cinnamate CID_5316043 COc1cc(/C=C\COC(=O)/C=C\c2ccccc2)ccc1O COccc/C=C\COC=O)/C=C\cccccc6)))))))))))))ccc6O InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5-,12-10- SQEKGAVAEOAXJU-TVYVFBHLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)OCCCC1CCCCC1 O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 cOC;c/C=C\C;c/C=C\C(=O)OC;cO IMPPAT3_PHYID016106 CID_6441293 Coniferyl benzoate coniferyl-benzoate CID_6441293 CHEBI:86598 ZINC000005999073 SCHEMBL19751387 COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O COccc/C=C/COC=O)cccccc6)))))))))))ccc6O InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+ LAAPRQODJPXAHC-AATRIKPKSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(OCCCC1CCCCC1)C1CCCCC1 O=C(OCC=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C;cC(=O)OC;cO IMPPAT3_PHYID016107 CID_16846 Propyl benzoate propyl benzoate|Propyl benzoate|propyl benzoate* CID_16846 CHEMBL1355077 CHEBI:156072 ZINC000001758084 VWK210B7WS SCHEMBL130761 MolPort-001-783-863 CCCOC(=O)c1ccccc1 CCCOC=O)cccccc6 InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 UDEWPOVQBGFNGE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID016108 CID_74960882 Egonol gentiobioside Egonolgentiobioside CID_74960882 OCC1OC(OCC2OC(OCCCc3cc(OC)c4c(c3)cc(o4)c3ccc4c(c3)OCO4)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3 NBGJGWFIDMDCAW-UHFFFAOYSA-N C1CCC(CCC2CCCC(CCCCC3CCC4CC(C5CCC6CCCC6C5)CC4C3)C2)CC1 C1CCC(OCC2CCCC(OCCCC3CCC4OC(C5CCC6OCOC6C5)CC4C3)O2)OC1 c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCC(COC2CCCCO2)O1 CO;c1cOCO1;COC(OC)C;cOC;coc IMPPAT3_PHYID016109 CID_485187 Egonol glucoside Egonolglucoside CID_485187 CHEMBL470983 CHEBI:134480 ZINC000032052683 OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)cc(o3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1 RAMYDZNQLYKTGB-MXCHMSEPSA-N C1CCC(CCCCC2CCC3CC(C4CCC5CCCC5C4)CC3C2)CC1 C1CCC(OCCCC2CCC3OC(C4CCC5OCOC5C4)CC3C2)OC1 c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCCO1 CO;CO[C@@H](C)OC;cOC;coc;c1cOCO1 IMPPAT3_PHYID016110 CID_445184 1,5-Anhydro-d-mannitol styracitol|Styracitol CID_445184 CHEMBL3800290 CHEBI:49182 ZINC000005851505 6V415COZ8I SCHEMBL2282745 MolPort-028-960-260 OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O OC[C@H]OC[C@H][C@H][C@@H]6O))O))O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 MPCAJMNYNOGXPB-KVTDHHQDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC IMPPAT3_PHYID016111 CID_443022 Styraxin styraxin|Styraxin CID_443022 CHEBI:9295 ZINC000004098932 COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1ccc2c(c1)OCO2 COcccccc6O))))[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccccc6)OCO5 InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1 ADTULSGZUFJGNI-WSFKTYETSA-N CC1CC(C2CCC3CCCC3C2)C2CCC(C3CCCCC3)C12 OC1OC(C2CCC3OCOC3C2)C2COC(C3CCCCC3)C12 O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccccc3)C12 cOC;cO;COC;COC(=O)C;c1cOCO1 IMPPAT3_PHYID016112 CID_14286064 Gelomulide A gelomulide a|Gelomulide A CID_14286064 ZINC000031163068 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2C[C@H]2OC(=O)C(=C2[C@H]3O1)C)C CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6C[C@H]OC=O)C=C5[C@H]9O%10)))C)))))))))))C InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15+,16+,18-,21-,22+/m1/s1 FEAJKDLCGUYWFP-YNWCVRRFSA-N CC1CC2CC3C4CCCCC4CCC34CC4C2C1 OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 O=C1C=C2C(CC3C4CCCCC4CCC34OC24)O1 CC(=O)OC;CC1=C(COC1=O)[C@H]1O[C@@]1(C)C IMPPAT3_PHYID016113 CID_14286070 Gelomulide B gelomulide b CID_14286070 ZINC000261493004 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2[C@@H]2O[C@]42OC(=O)C(=C4[C@H]3O1)C)C CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6[C@@H]O[C@@]3OC=O)C=C5[C@H]%10O%11)))C))))))))))))C InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1 WDPSZJMRQVJIBN-CLAXDQGUSA-N CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1 OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1 O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1 CC(=O)OC;CC1=C2[C@H]3O[C@@]3(C)C[C@@H]3O[C@]23OC1=O IMPPAT3_PHYID016114 CID_14286072 Gelomulide D gelomulide d|Gelomulide D CID_14286072 ZINC000238760327 CC1=C2[C@H](OC1=O)C[C@@H]1[C@]3([C@@H]2O3)CC[C@H]2[C@@]1(C)C=CC(=O)C2(C)C CC=C[C@H]OC5=O)))C[C@@H][C@][C@@H]6O3))CC[C@H][C@@]6C)C=CC=O)C6C)C InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1 FEPYBCIIYOUFFF-CDDCSLGMSA-N CC1CCC2C(CCC34CC3C3CC(C)CC3CC24)C1 OC1CCC2C(CCC34OC3C3CC(O)OC3CC24)C1 O=C1C=CC2C(CCC34OC3C3=CC(=O)OC3CC24)C1 CC1=C(COC1=O)[C@H]1O[C@@]1(C)C;CC(=O)C=CC IMPPAT3_PHYID016115 CID_161954 Jolkinolide B jolkinolide b|Jolkinolide B CID_161954 CHEMBL404387 CHEBI:69827 ZINC000005766692 MolPort-039-052-382 O=C1O[C@@]23C(=C1C)[C@H]1O[C@]41[C@@H]([C@H]3O2)[C@]1(C)CCCC([C@H]1CC4)(C)C O=CO[C@]C=C5C))[C@H]O[C@@]3[C@@H][C@H]7O8))[C@]C)CCCC[C@H]6CC%10)))C)C InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 SOVOCMGDFRGRKF-MCDHERAVSA-N CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1 OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1 O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1 CC1=C2[C@H]3O[C@@]3(C)C[C@H]3O[C@@]23OC1=O IMPPAT3_PHYID016116 CID_10438880 Gelomuloside A gelomuloside a|Gelomuloside A CID_10438880 ZINC000195964422 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H34O15/c1-11-20(32)23(35)25(37)28(40-11)44-27-24(36)21(33)18(10-30)42-29(27)43-26-17(39-3)9-16-19(22(26)34)14(31)8-15(41-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-25,27-30,32-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,27+,28-,29-/m0/s1 HFNIATQIKQCDMZ-VHVDPMTKSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3OCCCC3OC3CCCCO3)cc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cOC;cO;c=O;coc IMPPAT3_PHYID016117 CID_102147924 Gelomuloside B gelomuloside b|Gelomuloside B CID_102147924 ZINC000059737388 OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-16(40-15)8-17(38-2)25(22(19)34)42-28-26(23(35)21(33)18(9-29)41-28)43-27-24(36)20(32)14(31)10-39-27/h3-8,14,18,20-21,23-24,26-29,31-36H,9-10H2,1-2H3/t14-,18-,20+,21-,23+,24-,26-,27+,28+/m1/s1 FLNGHKQBVLFAGJ-IIYXSDHHSA-N CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(OC3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(OC3OCCCC3OC3CCCCO3)cc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cOC;cO;c=O;coc IMPPAT3_PHYID016118 CID_5281623 Bellidifolin bellidifolin CID_5281623 CHEMBL185776 CHEBI:3008 ZINC000005732370 MolPort-020-005-930 COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O COcccO)ccc6)occc6=O))cO)ccc6O InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 JDIORNFCMMYMLF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016119 CID_5281626 1,3,5,8-Tetrahydroxyxanthone 1,3,5,8-tetrahydroxy xanthone|demethylbellidifolin|1,3,5,8-tetrahydroxy-xanthone|1,3,5,8-tetrahydroxy-xanthone|Demethylbellidifolin|1,3,5,8-tetrahydroxyxanthone CID_5281626 CHEMBL184574 CHEBI:65480 ZINC000006092269 SCHEMBL9838546 MolPort-020-005-911 Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O OcccO)ccc6)occc6=O))cO)ccc6O InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H MPXAWSABMVLIBU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID016120 CID_5316765 1,3-Dihydroxy-4,5-dimethoxyxanthone 1,3-dihydroxy-4,5-dimethoxyxanthone CID_5316765 ZINC000014764315 COc1cccc2c1oc1c(OC)c(O)cc(c1c2=O)O COcccccc6occOC))cO)ccc6c%10=O)))O InChI=1S/C15H12O6/c1-19-10-5-3-4-7-12(18)11-8(16)6-9(17)14(20-2)15(11)21-13(7)10/h3-6,16-17H,1-2H3 OKHSSWSJVGEHDK-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID016121 CID_5281660 Swerchirin swerchirin|1,8-dihydroxy-3,5-dimethoxy-xanthone(swerchirin)|1,8-dihydroxy-3,5-dimethoxy-xanthone(swerchirin)|Swerchirin CID_5281660 CHEBI:9368 SCHEMBL18240051 COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1OC COcccO)ccc6)occc6=O))cO)ccc6OC InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3 GNSHHHWDGOHNPC-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016122 CID_5281653 1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one 1,8-dihydroxy-3,7 dimethoxy-(7-o-methylswertianin) xanthone|1,8-dihydroxy-3,7-dimethoxyxanthone|1,8-dihydroxy-3,7-dimethoxy-xanthone(7-O-methylswertianin) CID_5281653 CHEMBL3704820 CHEBI:1228 ZINC000006018929 SCHEMBL18240046 MolPort-020-005-923 COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC COcccO)ccc6)occc6=O))cO)ccc6))OC InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 PUECEVJMPDNNHT-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016123 CID_5322042 1,3,8-Trihydroxy-5-methoxy-xanthen-9-one 1,3,8-trihydroxy-5-methoxy xanthone|isobellidifolin|Isobellidifolin|1,3,8-trihydroxy-5-methoxyxanthone|1,3,8-trihydroxy-5-methoxy-xanthone CID_5322042 ZINC000014764437 COc1ccc(c2c1oc1cc(O)cc(c1c2=O)O)O COcccccc6occcO)ccc6c%10=O)))O)))))))))O InChI=1S/C14H10O6/c1-19-9-3-2-7(16)12-13(18)11-8(17)4-6(15)5-10(11)20-14(9)12/h2-5,15-17H,1H3 QNJCJDZKEAVOBJ-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID016124 CID_5378285 1-Hydroxy-3,5,8-trimethoxyxanthen-9-one 1-hydroxy-3,5,8-trimethoxyxanthone|1-hydroxy-3,5,8-tri-methoxy-xanthone|1-hydroxy-3,5,8-tri-methoxy-xanthone CID_5378285 COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)ccc1OC COcccO)ccc6)occc6=O))cOC))ccc6OC InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-16-11(21-3)5-4-10(20-2)14(16)15(13)18/h4-7,17H,1-3H3 WSRRHFFQNVXIKF-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016125 CID_5281661 Swertianin swertianin|Swertianin CID_5281661 CHEMBL187044 CHEBI:9371 ZINC000005998778 890WXQ4KC0 MolPort-009-753-045 COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O COcccO)ccc6)occc6=O))cO)ccc6))O InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3 BDBVOZGRVBXANN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016126 CID_5491517 Xanthen-9-one, 6,8-dihydroxy-1,2-dimethoxy- swartinin|swertinin|Swertinin CID_5491517 COc1c(OC)ccc2c1c(=O)c1c(o2)cc(cc1O)O COccOC))cccc6c=O)cco6)cccc6O)))O InChI=1S/C15H12O6/c1-19-10-4-3-9-13(15(10)20-2)14(18)12-8(17)5-7(16)6-11(12)21-9/h3-6,16-17H,1-2H3 BEPQKAFKFDCXTR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;c=O;coc;cO IMPPAT3_PHYID016127 CID_14831162 Chiratenol chiratenol|chiratenol CID_14831162 ZINC000238733810 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC=C1[C@]2(C)CCC(C1)(C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=C[C@]6C)CCCC6)C)C)))))))))))))C)))))C InChI=1S/C30H50O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 YBYPZRUPFJPZSU-VTYFQIIBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID016128 CAS_134779-25-2 Chiratol chiratol COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)ccc1O COcccO)ccc6)occc6=O))cOC))ccc6O InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-8(16)3-4-10(20-2)13(15)14(12)18/h3-6,16-17H,1-2H3 HCOBNXLXVQFNAR-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016129 CID_101619548 Episwertenol episwertenol|Episwertenol|episwetenol CID_101619548 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C O[C@@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C InChI=1S/C30H50O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22-,23+,24+,27+,28+,29-,30-/m0/s1 HGKGZBAXPIRVLR-NWBRZRAKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID016130 CID_102285188 Kairatenol kairatenol|Kairatenol CID_102285188 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CCCC1(C)C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@@H]6CCCC6C)C))))))C)))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-9-10-20-21-11-12-23-27(5)16-14-24(31)26(3,4)22(27)13-17-30(23,8)29(21,7)19-18-28(20,25)6/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22+,23-,24+,27+,28+,29-,30-/m1/s1 MFPHRBDWUYSONT-MWYQNLNLSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID016131 CID_102285187 Swertanone swertanone|Swertanone CID_102285187 ZINC000238769339 O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2CCCC1(C)C)C)C)C O=CCC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@][C@@H]6CCCC6C)C))))))C)))))C)))))))))C InChI=1S/C30H48O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-23H,9-10,12-19H2,1-8H3/t20-,22-,23-,27+,28+,29-,30-/m0/s1 NINOWLHIYZJIFS-QOGOZEPLSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID016132 CID_21726415 Swertenol swertenol|Swertenol CID_21726415 ZINC000143856120 O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C InChI=1S/C30H50O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29-,30-/m0/s1 HGKGZBAXPIRVLR-LNQGNKRQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID016133 CID_45359883 Amaroswerin amaroswerin CID_45359883 CHEBI:81152 ZINC000056874644 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=C)))O)CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)ccO)cccc6cccccc6)O))))))))O InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1 UZYZCCWBBBCDAD-WCYQFIIKSA-N CC1CCCC2CC(CC3CCCCC3CC(C)C3CCCCC3C3CCCCC3)CCC12 OC1OCCC2CC(OC3OCCCC3OC(O)C3CCCCC3C3CCCCC3)OCC21 O=C1OCCC2CC(OC3OCCCC3OC(=O)c3ccccc3-c3ccccc3)OC=C12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;C=CC;cC(=O)OC;cO IMPPAT3_PHYID016134 CID_5487497 Swertiapuniside 1,5,8-trihydroxy-3-methoxy-xanthone-8-o-beta-d-glucopyranoside CID_5487497 ZINC000195807459 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(c4c3c(=O)c3c(o4)cc(cc3O)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))OC)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H30O16/c1-37-8-4-10(29)15-12(5-8)39-24-9(28)2-3-11(16(24)19(15)32)40-26-23(36)21(34)18(31)14(42-26)7-38-25-22(35)20(33)17(30)13(6-27)41-25/h2-5,13-14,17-18,20-23,25-31,33-36H,6-7H2,1H3/t13-,14-,17-,18-,20+,21+,22-,23-,25-,26-/m1/s1 FUGLBEBIZNJPSY-MYDOPKHDSA-N CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21 OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21 O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;c=O;coc;cO;cOC IMPPAT3_PHYID016135 CID_14447659 (+)-16-Gammaceren-3beta-ol gammacer-16-en-3-beta-ol|gammacer-16-en-3β-ol CID_14447659 ZINC000034300427 O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC=C1[C@]2(C)CCCC1(C)C)C)C O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=C[C@]6C)CCCC6C)C))))))))))))))C)))))C InChI=1S/C30H50O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h12,21-24,31H,9-11,13-19H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 PUTXDAKUBZBEOG-VTYFQIIBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID016136 CID_71362839 Nonacosyl hentriacontanoate non-acosanyl-hentriacontanoate CID_71362839 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C60H120O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60(61)62-59-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-59H2,1-2H3 QFXRQLNQFXQWIQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016137 CID_21672664 Pichierenyl acetate pichierenol CID_21672664 ZINC000165984582 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C InChI=1S/C32H52O2/c1-21(33)34-26-15-17-29(6)22-14-18-32(9)25-11-10-16-27(2,3)31(25,8)20-19-30(32,7)23(22)12-13-24(29)28(26,4)5/h14,23-26H,10-13,15-20H2,1-9H3/t23-,24-,25+,26-,29+,30+,31-,32-/m0/s1 UAUCHCSYYNBVAC-QQXKENJMSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CC(=O)OC;CC=C(C)C IMPPAT3_PHYID016138 CID_69131 2,5-Dihydroxyterephthalic acid 2,5-dihydroxy terephthalic acid CID_69131 CHEMBL4464247 ZINC000000337612 SCHEMBL163610 MolPort-003-803-775 OC(=O)c1cc(O)c(cc1O)C(=O)O OC=O)cccO)ccc6O)))C=O)O InChI=1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14) OYFRNYNHAZOYNF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID016139 CID_5745358 9H-Xanthen-9-one, 1,8-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy- isoswertianolin|Isoswertianolin CID_5745358 OC[C@H]1O[C@@H](Oc2ccc(c3c2oc2cc(OC)cc(c2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6occcOC))ccc6c%10=O)))O)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-10(3-2-8(22)14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 TYODMTITEULVMF-DIKOWXHZSA-N CC1C2CCCCC2CC2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2OC2C(OC3CCCCO3)CCCC12 O=c1c2ccccc2oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;coc;cOC;c=O;cO IMPPAT3_PHYID016140 CID_5281659 Norswertianolin norswertianolin|Norswertianolin CID_5281659 CHEMBL512072 CHEBI:7638 ZINC000004098544 OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))O))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1 MYWLBRTZOYHDOU-FJMCMGCSSA-N CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21 OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21 O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;c=O;coc;cO IMPPAT3_PHYID016141 CID_5281662 Swertianolin bellidifolin-8-o-glucoside|swertianolin|Swertianolin|Swertianolin CID_5281662 CHEMBL468396 CHEBI:65478 ZINC000004098548 MolPort-039-339-155 OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))OC)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 XMVBNLMKPMPWAX-DIKOWXHZSA-N CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21 OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21 O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;c=O;coc;cO;cOC IMPPAT3_PHYID016142 CHEMSPIDER_10197935 Swertialactone D Swertialactone D CC([C@@H]1CC[C@]2(C1=CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)[C@@H]2O[C@H](C1(C)C)OC2=O)C)C)C CC[C@@H]CC[C@]C5=CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)[C@@H]O[C@H]C6C)C))OC5=O)))))))))))))))C)))))C)))))C InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h12,17-18,20-23,25H,9-11,13-16H2,1-8H3/t18-,20-,21+,22-,23?,25?,27-,28+,29+,30-/m0/s1 VORXDCSUUZISOZ-AFSOILIDSA-N CC1CC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1C2 OC1OC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1O2 O=C1OC2CC3CCC4C5CC=C6CCCC6C5CCC4C3C1O2 CC=C(C)C;C[C@H]1OCC(=O)O1 IMPPAT3_PHYID016143 CHEMSPIDER_10404648 Swietenolide Swietenolide COC(=O)[C@@H]([C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C)O COC=O)[C@@H][C@@H][C@@]C)[C@H]CC[C@@]C=C6C[C@H]C%10=O))[C@H]C%12C)C))O)))))CC=O)O[C@H]6ccocc5))))))))))C)))))))O InChI=1S/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-21,23,29-30H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,21+,23-,26+,27+/m0/s1 CWIUUACMAKLANV-UFQDEJKPSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;CO;CC(=C(C)C)C;CC(=O)C;CC(=O)OC;coc IMPPAT3_PHYID016144 CID_98042567 Swietenolide diacetate swietenolide diacetate CID_98042567 COC(=O)C([C@H]1C(C)(C)C(OC(=O)C)[C@H]2C(=O)[C@]1(C)C1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C COC=O)C[C@H]CC)C)COC=O)C)))[C@H]C=O)[C@]6C)CCC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))OC=O)C InChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3/t19-,20?,23?,24+,26+,27?,30-,31-/m1/s1 KCXNWOIFSVEZCW-GMZSMPINSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;coc;CC(=O)C;CC(=C(C)C)C;CC(=O)OC IMPPAT3_PHYID016145 CID_14262276 Swietenine swietenin|Swietenin CID_14262276 CHEMBL2288851 ZINC000103178166 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C32H40O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-24,26-27,34H,9,11,14H2,1-7H3/b16-8+/t19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1 MMUSWMCGLGFCKL-FFFUMERZSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;CO;C/C=C(\C)C(=O)OC;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016146 CID_101306792 Cyclomahogenol cyclomahogenol|Cyclomahogenol CID_101306792 ZINC000255271381 C=C(C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C C=CCC)C))CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C31H52O2/c1-19(2)20(3)9-10-21(4)26-22(32)17-29(8)24-12-11-23-27(5,6)25(33)13-14-30(23)18-31(24,30)16-15-28(26,29)7/h19,21-26,32-33H,3,9-18H2,1-2,4-8H3/t21-,22+,23+,24+,25+,26+,28-,29+,30-,31+/m1/s1 UGZJUGATSRFPCD-SVHBJQPBSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID016147 CID_21679134 Cycloswietenol cycloswietenol|Cycloswietenol CID_21679134 CC(CCC(C(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C CCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C))))))C))))C InChI=1S/C31H52O/c1-20(2)9-10-21(3)22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20-21,23-26,32H,4,9-19H2,1-3,5-8H3/t21?,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 QSYHAGCPWHZNJH-CUCDERLASA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CO;C=C(C)C IMPPAT3_PHYID016148 CID_219629 Lupeol benzoate lupeol benzoate|Lupeol benzoate CID_219629 CHEMBL300648 ZINC000004353151 RL9B2A4AF1 SCHEMBL4853929 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)c1ccccc1)C CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)cccccc6)))))))))))))))))))))C InChI=1S/C37H54O2/c1-24(2)26-16-19-34(5)22-23-36(7)27(31(26)34)14-15-29-35(6)20-18-30(39-32(38)25-12-10-9-11-13-25)33(3,4)28(35)17-21-37(29,36)8/h9-13,26-31H,1,14-23H2,2-8H3/t26-,27+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1 GGGPJWXHMZSCEW-WEZIXBNWSA-N CC(CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1 OC(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1 O=C(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)c1ccccc1 C=C(C)C;cC(=O)OC IMPPAT3_PHYID016149 CID_76326957 2-Hydroxyswietenine 2-hydroxyswietenine CID_76326957 CHEMBL2271727 ZINC000103291885 C/C=C(/OC(=O)[C@H]1C(C)(C)[C@H]([C@H](C(=O)OC)O)[C@@]2(C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@@]2([C@H]1CC(=O)O[C@H]2c1ccoc1)C)C)\C C/C=C/OC=O)[C@H]CC)C)[C@H][C@H]C=O)OC)))O))[C@@]C=O)[C@@]6O)C=C[C@@H]6CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C)))))))))C)))))))\C InChI=1S/C32H40O10/c1-8-16(2)41-27(36)24-29(3,4)23(22(34)26(35)39-7)31(6)19-9-11-30(5)20(18(19)14-32(24,38)28(31)37)13-21(33)42-25(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-25,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23-,24-,25-,30+,31+,32+/m0/s1 OKSOKDSKQGUUCI-YXRPLECISA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 CC(=O)OC;C/C=C(\C)OC(C)=O;coc;COC(C)=O;CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016150 CID_102059605 Mahonin mahonin|Mahonin CID_102059605 CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@H]([C@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C CC=O)O[C@@H][C@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@@H][C@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C InChI=1S/C30H36O7/c1-16(31)36-24-25-27(3,4)22(34)9-12-29(25,6)20-8-11-28(5)21(30(20,7)26(24)37-17(2)32)14-19(33)23(28)18-10-13-35-15-18/h9-10,12-15,20,23-26H,8,11H2,1-7H3/t20-,23+,24-,25+,26-,28+,29-,30-/m1/s1 TXWSMSPRFREESP-IVFKAQLQSA-N CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 CC(=O)C=CC;CC(=O)OC;CC1=CC(=O)CC1;coc IMPPAT3_PHYID016151 CID_21636292 Secomahoganin secomahoganin|Secomahoganin CID_21636292 ZINC000146823924 COC(=O)[C@]1(C)[C@H](CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)[C@@]1(C)C=CC(=O)C([C@@H]1COC(=O)C)(C)C COC=O)[C@]C)[C@H]CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C))))[C@@]C)C=CC=O)C[C@@H]6COC=O)C)))))C)C InChI=1S/C29H36O9/c1-16(30)36-15-19-25(2,3)20(31)9-11-26(19,4)18-8-12-27(5)21(17-10-13-35-14-17)37-23(32)22-29(27,38-22)28(18,6)24(33)34-7/h9-11,13-14,18-19,21-22H,8,12,15H2,1-7H3/t18-,19+,21+,22-,26-,27+,28+,29-/m1/s1 PTLZHOLOQAFTMS-SCXLJDOTSA-N CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2)CC1 OC1CCC(C2CCC3C(C4CCOC4)OC(O)C4OC34C2)CC1 O=C1C=CC(C2CCC3C(c4ccoc4)OC(=O)C4OC43C2)CC1 COC(C)=O;C[C@]12CCOC(=O)[C@H]1O2;coc;CC(=O)C=CC IMPPAT3_PHYID016152 CID_14262267 Swietemahonin A swietemahonin a|Swietemahonin A CID_14262267 SCHEMBL10339021 CCC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]43[C@@H]([C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)CC[C@@]1([C@H]4CC(=O)O[C@H]1c1ccoc1)C CCC=O)O[C@@H][C@@H][C@H]O[C@@]3[C@@H][C@@]C7=O))[C@H]C9C)C))[C@H]C=O)OC)))O)))C))CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C30H38O10/c1-7-17(31)38-24-19-22(34)29(5,21(27(24,2)3)20(33)26(35)36-6)15-8-10-28(4)16(30(15)25(19)40-30)12-18(32)39-23(28)14-9-11-37-13-14/h9,11,13,15-16,19-21,23-25,33H,7-8,10,12H2,1-6H3/t15-,16-,19-,20-,21+,23+,24-,25-,28-,29-,30-/m1/s1 CQIWSWBMGHYSHK-HFKFOLKKSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 CC(=O)OC;coc;C[C@H]1O[C@]1(C)C;CC(=O)C;COC(C)=O;CO IMPPAT3_PHYID016153 CID_21636354 Swietemahonin E swietemahonin e|Swietemahonin E CID_21636354 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C32H40O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-22,24-26,34H,9,11,13H2,1-7H3/b15-8+/t17-,18-,20-,21-,22+,24+,25-,26-,30-,31-,32-/m1/s1 ZLLFWDPLUDQDKS-IYMMPXKDSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;CO;C/C=C(\C)C(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID016154 CHEMSPIDER_10270663 Khayasin T Khayasin T COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C COC=O)C[C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C32H40O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,20-21,23,27-28H,9,11,13-15H2,1-7H3/b17-8+/t20-,21+,23+,27+,28-,31-,32-/m1/s1 LWYAUKBIVFFRJL-AECCWTEBSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;C/C=C(\C)C(=O)OC;CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID016155 CID_23258999 Proceranolide proceranolide|Proceranolide CID_23258999 CHEMBL1081393 CHEBI:68099 ZINC000049792590 COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C COC=O)C[C@@H][C@@]C)[C@H]CC[C@@]C=C6C[C@H]C%10=O))[C@H]C%12C)C))O)))))CC=O)O[C@H]6ccocc5))))))))))C InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1 WAIKPAHSFOBDTD-OLJNMEOCSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;CC(=C(C)C)C;CC(=O)C;CO;CC(=O)OC;coc IMPPAT3_PHYID016156 CID_102056053 Swietemahonin B swietemahonin b|Swietemahonin B CID_102056053 CCC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]43[C@@H]([C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)OC(=O)C)C)CC[C@@]1(C4CC(=O)O[C@H]1c1ccoc1)C CCC=O)O[C@@H][C@@H][C@H]O[C@@]3[C@@H][C@@]C7=O))[C@H]C9C)C))[C@H]C=O)OC)))OC=O)C)))))C))CC[C@@]C6CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C32H40O11/c1-8-19(34)41-26-21-24(36)31(6,23(29(26,3)4)22(28(37)38-7)40-15(2)33)17-9-11-30(5)18(32(17)27(21)43-32)13-20(35)42-25(30)16-10-12-39-14-16/h10,12,14,17-18,21-23,25-27H,8-9,11,13H2,1-7H3/t17-,18?,21-,22-,23+,25+,26-,27-,30-,31-,32-/m1/s1 RZHCWHKYSBLXTK-ARRUSZBJSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 CC(=O)OC;C[C@@]1(C)O[C@@H]1C;coc;CC(=O)C;COC(C)=O IMPPAT3_PHYID016157 CHEMSPIDER_10270732 Swietemahonin C Swietemahonin C COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)CC)C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))OC=O)C InChI=1S/C33H42O11/c1-15(2)28(37)43-26-21-24(36)32(7,23(30(26,4)5)22(29(38)39-8)41-16(3)34)18-9-11-31(6)19(33(18)27(21)44-33)13-20(35)42-25(31)17-10-12-40-14-17/h10,12,14-15,18-19,21-23,25-27H,9,11,13H2,1-8H3/t18-,19-,21-,22-,23+,25+,26-,27-,31-,32-,33-/m1/s1 QYPFXVUHMQMXKU-XVPHNMSGSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID016158 CID_14587344 Swietemahonin D swietemahonin d|Swietemahonin D CID_14587344 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)C)))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C29H36O10/c1-13(30)37-23-18-21(33)28(5,20(26(23,2)3)19(32)25(34)35-6)15-7-9-27(4)16(29(15)24(18)39-29)11-17(31)38-22(27)14-8-10-36-12-14/h8,10,12,15-16,18-20,22-24,32H,7,9,11H2,1-6H3/t15-,16-,18-,19-,20+,22+,23-,24-,27-,28-,29-/m1/s1 QSLFTEVBVIERTR-SFJLAGAPSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 COC(C)=O;coc;CO;CC(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID016159 CHEMSPIDER_10270735 Swietemahonin F Swietemahonin F COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))OC=O)C InChI=1S/C34H42O11/c1-9-16(2)29(38)44-27-22-25(37)33(7,24(31(27,4)5)23(30(39)40-8)42-17(3)35)19-10-12-32(6)20(34(19)28(22)45-34)14-21(36)43-26(32)18-11-13-41-15-18/h9,11,13,15,19-20,22-24,26-28H,10,12,14H2,1-8H3/b16-9+/t19-,20-,22-,23-,24+,26+,27-,28-,32-,33-,34-/m1/s1 YXZMPGCTSCKFQC-NNBWOBBQSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 COC(C)=O;C/C=C(\C)C(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C;CC(=O)OC;coc IMPPAT3_PHYID016160 CHEMSPIDER_10270736 Swietemahonin G Swietemahonin G COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C)))))))O)))))O InChI=1S/C32H40O11/c1-8-15(2)23(35)42-26-28(3,4)21(20(34)24(36)39-7)30(6)17-9-11-29(5)18(32(17)27(43-32)31(26,38)25(30)37)13-19(33)41-22(29)16-10-12-40-14-16/h8,10,12,14,17-18,20-22,26-27,34,38H,9,11,13H2,1-7H3/b15-8+/t17-,18-,20-,21+,22+,26+,27-,29-,30-,31+,32-/m1/s1 OWNYIZYKHUQFKG-VIZPUPFGSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 COC(C)=O;C/C=C(\C)C(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C;CC(=O)OC;coc;CO IMPPAT3_PHYID016161 CID_14587357 Swietemahonolide swietemahonolide|Swietemahonolide CID_14587357 ZINC000136745313 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C COC=O)C[C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h8,10,12,15,18-20,23,25-27H,9,11,13-14H2,1-7H3/b16-8+/t18-,19+,20-,23-,25+,26-,27-,30-,31-,32-/m1/s1 WJTLNWJEHRBGSF-FEGNKEJYSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;C/C=C(\C)C(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID016162 CID_23259000 Swietenin B swietenin b|Swietenin B CID_23259000 ZINC000197293931 CCC(=O)O[C@@H]1[C@@H]2C=C3[C@@H]([C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)CC[C@@]1([C@H]3CC(=O)O[C@H]1c1ccoc1)C CCC=O)O[C@@H][C@@H]C=C[C@@H][C@@]C6=O))[C@H]C8C)C))[C@H]C=O)OC)))O)))C))CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C30H38O9/c1-7-20(31)38-26-17-12-16-18(30(5,24(17)34)23(28(26,2)3)22(33)27(35)36-6)8-10-29(4)19(16)13-21(32)39-25(29)15-9-11-37-14-15/h9,11-12,14,17-19,22-23,25-26,33H,7-8,10,13H2,1-6H3/t17-,18+,19+,22-,23+,25+,26-,29-,30-/m1/s1 URNHHDHCZWNQPA-JEXNHHEKSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 CC(=O)OC;coc;CC=C(C)C;CC(=O)C;COC(C)=O;CO IMPPAT3_PHYID016163 CID_20056336 Swietenin C swietenin c|Swietenin C CID_20056336 ZINC000197880150 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)CC)C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C31H40O9/c1-15(2)27(35)40-26-18-12-17-19(31(6,24(18)34)23(29(26,3)4)22(33)28(36)37-7)8-10-30(5)20(17)13-21(32)39-25(30)16-9-11-38-14-16/h9,11-12,14-15,18-20,22-23,25-26,33H,8,10,13H2,1-7H3/t18-,19+,20+,22-,23+,25+,26-,30-,31-/m1/s1 OMJVPONPQYCUTD-IUFUNHPJSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;coc;CO;CC(=O)OC;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016164 CID_23259002 Swietenin D swietenin d|Swietenin D CID_23259002 ZINC000197293965 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(=C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)C=C)C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C31H38O9/c1-15(2)27(35)40-26-18-12-17-19(31(6,24(18)34)23(29(26,3)4)22(33)28(36)37-7)8-10-30(5)20(17)13-21(32)39-25(30)16-9-11-38-14-16/h9,11-12,14,18-20,22-23,25-26,33H,1,8,10,13H2,2-7H3/t18-,19+,20+,22-,23+,25+,26-,30-,31-/m1/s1 VQIHLSVRJTYSPL-IUFUNHPJSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;coc;CO;C=C(C)C(=O)OC;CC(=O)C;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID016165 CID_23259003 Swietenin E swietenin e|Swietenin E CID_23259003 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(CC)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)CCC))C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C32H42O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h10,12-13,15-16,19-21,23-24,26-27,34H,8-9,11,14H2,1-7H3/t16?,19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1 AKVIKOHFNOZMCC-DTWHZYCVSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016166 CID_23259004 Umzbfwhmygdvso-qkrmmfofsa- swietenin f|Swietenin F CID_23259004 ZINC000197294001 COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)cccccc6))))))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H]C6=C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3/t21-,22+,23+,25-,26+,28+,29-,33-,34-/m1/s1 UMZBFWHMYGDVSO-QKRMMFOFSA-N CC1CC(C2CCCC2)C2CCC3C4CCC(CC(C)C5CCCCC5)C(CC3C2C1)C4C OC1CC2C3CC4C(OC(O)C5CCCCC5)CCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2C3=CC4C(=O)C(CCC4OC(=O)c4ccccc4)C3CCC2C(c2ccoc2)O1 CC(=O)OC;COC(C)=O;coc;cC(=O)OC;CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016167 CID_6708550 Swietenolide-3-acetate swietenolide and its acetate CID_6708550 SCHEMBL12998447 COC(=O)C([C@H]1C(C)(C)[C@@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)C1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O COC=O)C[C@H]CC)C)[C@@H]OC=O)C)))[C@H]C=O)[C@]6C)CCC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))O InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18?,21?,22+,24+,25+,28-,29-/m1/s1 LUDUHKJIKKLONS-AEXLHLMCSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1 O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 COC(C)=O;coc;CO;CC(=O)OC;CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID016168 CID_101612417 Methyl proto-Pb methyl proto-pb|Methyl proto-Pb CID_101612417 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57+,58?/m1/s1 QOMDDBWJPPDIMF-YOVGWFMHSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCC(CC9CCCCC9)CC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCC(OC7CCCCO7)CO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CCC(OC5CCCCO5)CO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID016169 CID_6443107 Heliotridine, 7,9-ditiglate asperumine CID_6443107 C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)\C C/C=C/C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=C/C))/C)))))))))))))\C InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16+/m0/s1 HMXNAWUWVBSLJC-ALOUTBNOSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 C/C=C(\C)C(=O)OC;CC=C(C)C;CN(C)C IMPPAT3_PHYID016170 CHEMSPIDER_24597386 Symviridine Symviridine CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C CC=CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@@H]O)C))CC)C))O))))))))))))))C InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-16-7-9-21-8-6-15(18(16)21)11-26-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20-/m0/s1 ZWERTNOSRULRHC-UQWBFEFOSA-N C1CC2CCCC2C1 C1CC2CCCN2C1 C1=CC2CCCN2C1 CC(C)=CC(=O)OC;CN(C)C;CC=C(C)C;COC(C)=O;CO IMPPAT3_PHYID016171 CID_101586331 24-Hydroxyolean-12-en-3-one 24-hydroxyolean-12-en-3-one|24-hydroxyolean-12-en-3-one|24hydroxy olean-12-en-3-one CID_101586331 ZINC000238736446 OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C OC[C@@]C)C=O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))))))C)))))C InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22+,23+,26+,27-,28+,29+,30+/m0/s1 JXUQUCLOTAGUSN-ZDUZCSNSSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016172 CID_6442890 Syringalide B syringalide b CID_6442890 OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)27)5-9-20(28)34-23-19(13-25)33-24(22(30)21(23)29)32-11-10-14-2-6-16(26)7-3-14/h2-9,12,19,21-27,29-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22-,23-,24-/m1/s1 BSRXILVDMLYSAW-WNPZWFQQSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1 OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1 CO;CO[C@@H](C)OC;cO;c/C=C/C(=O)OC;cOC IMPPAT3_PHYID016173 CID_15698703 Syzalterin syzalterin|Syzalterin CID_15698703 ZINC000014780116 MolPort-039-338-414 Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)O Occcccc6))ccc=O)cco6)cC)ccc6O))C))O InChI=1S/C17H14O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-7,18,20-21H,1-2H3 VDYGMHWAKRDYQR-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID016174 CID_85131379 Samarangenin A samarangenin a CID_85131379 Oc1cc(O)c2c(c1)OC1C(C2c2c(O)cc(c3c2OC(C(C3)OC(=O)c2cc(Oc3c1cc(O)c(c3O)O)c(O)c(c2)O)c1cc(O)c(c(c1)O)O)O)O OcccO)ccc6)OCCC6ccO)cccc6OCCC6)OC=O)cccOcc%20ccO)cc6O))O)))))))cO)cc6)O)))))))))cccO)ccc6)O))O)))))))))O))))))O InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2 JENRLNPKDHPCHO-UHFFFAOYSA-N CC1CC2CC3CCCC(C3CC2C2CCCCC2)C2CC(CC3CCCCC32)C2CCCCC2CC2CCCC1C2 OC1OC2CC3CCCC(C4CC(OC5CCCCC54)C4CCCCC4OC4CCCC1C4)C3OC2C1CCCCC1 O=C1OC2Cc3cccc(c3OC2c2ccccc2)C2CC(Oc3ccccc32)c2ccccc2Oc2cccc1c2 cO;cOC;cC(=O)OC;cOc;CO IMPPAT3_PHYID016175 CID_10189 Eugenin eugenin|eugenine|eugenine(2-methyl-5-hydroxy-7-methoxy chromone)|2-methyl-5-hydroxy-7-methoxychromone(eugenine) CID_10189 CHEMBL446974 CHEBI:67374 ZINC000000336322 SCHEMBL1860860 MolPort-003-803-086 COc1cc(O)c2c(c1)oc(cc2=O)C COcccO)ccc6)occc6=O)))C InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3 SUTUBQHKZRNZRA-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 cOC;c=O;cO;coc IMPPAT3_PHYID016176 CAS_6040-49-9 Caryophylla-3(12),6-dien-4-ol caryophylla-3(12),6-dien-4-ol C/C/1=C/CC(O)C(=C)C2C(CC1)C(C2)(C)C C/C=C/CCO)C=C)CCCC\9))CC4)C)C InChI=1S/C15H24O/c1-10-5-7-13-12(9-15(13,3)4)11(2)14(16)8-6-10/h6,12-14,16H,2,5,7-9H2,1,3-4H3/b10-6- VMVYOFDWHSLKNP-POHAHGRESA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 C/C=C(/C)C;CO;C=C(C)C IMPPAT3_PHYID016177 CHEMSPIDER_9462259 2-Hydroxy-4,6-dimethoxy-5-methylacetophenone 2-hydroxy-4,6-dimethoxy-5-methylacetophenone|2-hydroxy-4,6-dimethoxy-5-methylacetophenone COc1c(C)c(OC)cc(c1C(=O)C)O COccC)cOC))ccc6C=O)C)))O InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 DUTVTRPNMVUOIS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O;cO IMPPAT3_PHYID016178 CID_14038843 alpha-Humulene epoxide alpha-humulene epoxide CID_14038843 CHEMBL509909 ZINC000012153509 SCHEMBL3676673 C/C/1=C\CC[C@@]2(C)O[C@@H]2CC(/C=C/C1)(C)C C/C=C\CC[C@@]C)O[C@@H]3CC/C=C/C\%12)))C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 RKQDKXOBRXTSFS-UOAUIWSESA-N C1CCCCC2CC2CCCC1 C1CCCCC2OC2CCCC1 C1=CCCC2OC2CCC=CC1 C/C=C(\C)C;C[C@H]1O[C@]1(C)C;C/C=C/C IMPPAT3_PHYID016179 CID_441959 Biflorin biflorin CID_441959 CHEMBL463312 CHEBI:3094 ZINC000004097840 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)C InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 XTZWWMZDVUKEDJ-SPEJKDPOSA-N CC1CCCC2CCC(C3CCCCC3)CC12 OC1CCOC2CCC(C3CCCCO3)CC12 O=c1ccoc2ccc(C3CCCCO3)cc12 CO;COC;cO;c=O;coc IMPPAT3_PHYID016180 CID_102445429 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-22-yl]oxy]benzoic acid ellagitannin-syzyginin a CID_102445429 O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@@H]2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]2O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O)O O=CcccO)ccc6)O))O)))))O[C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O[C@H][C@@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))cccc6O))Occcccc6O))O))O)))C=O)O))))))O))))))O))O InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(55)32(61)34(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1 HYXQWPAKDBAJLB-DQLQDYHGSA-N CC(CC1CC2CCC(C)C3CCC(CC4CCCCC4)CC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1OC2COC(O)C3CCC(OC4CCCCC4)CC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1OC2COC(=O)c3ccc(Oc4ccccc4)cc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;cOc;cC(=O)O IMPPAT3_PHYID016181 CID_102445430 [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate syzyginin b CID_102445430 ZINC000238770876 O[C@H]1[C@H](O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c2c1Oc1cc(O)c(c(c1O2)O)O)O)O)O O[C@H][C@H]O)O[C@H][C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6OcccO)ccc6O%10))O))O))))))))O))))))O))O InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1 MAXKGPWNOZDAPO-PMLMINKNSA-N CC(CC1CCCC2CCC(C)C3CCC4CC5CCCCC5CC4C3C3CCCCC3C(C)CC21)C1CCCCC1 OC(OC1CCOC2COC(O)C3CCC4OC5CCCCC5OC4C3C3CCCCC3C(O)OC21)C1CCCCC1 O=C(OC1CCOC2COC(=O)c3ccc4c(c3-c3ccccc3C(=O)OC21)Oc1ccccc1O4)c1ccccc1 CO;CO[C@@H](O)C;cC(=O)OC;cO;cOc IMPPAT3_PHYID016182 CID_471118 [(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate 2-3-di-o-galloyl-glucose CID_471118 CHEMBL518217 ZINC000032023246 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1 LRRLFFLVWQTQGZ-WRMYNCHHSA-N CC(CC1CCCCC1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CCOCC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CCOCC1OC(=O)c1ccccc1)c1ccccc1 CO;cO;CO[C@@H](O)C;cC(=O)OC IMPPAT3_PHYID016183 CID_7355 Ethylene glycol dimethacrylate ethylene methacrylate CID_7355 CHEMBL1709582 CHEBI:53436 ZINC000001608917 7BK5G69305 SCHEMBL15636 MolPort-003-925-348 O=C(C(=C)C)OCCOC(=O)C(=C)C O=CC=C)C))OCCOC=O)C=C)C InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3 STVZJERGLQHEKB-UHFFFAOYSA-N C=C(C)C(=O)OC IMPPAT3_PHYID016184 CID_5374604 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal 4-hydroxy-2-methoxycinnamaldehyde CID_5374604 SCHEMBL1682630 O=C/C=C/c1ccc(cc1OC)O O=C/C=C/cccccc6OC))))O InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+ MRCGVXARHKOYKU-NSCUHMNNSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=O;cOC;cO IMPPAT3_PHYID016185 CID_107243 1-(Furan-2-yl)ethanol methylfurfuryl alcohol CID_107243 SCHEMBL1133548 MolPort-000-146-125 CC(c1ccco1)O CCcccco5)))))O InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3 UABXUIWIFUZYQK-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CO IMPPAT3_PHYID016186 CID_326186 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one methylxanthoxyline|methylxanthoxylin CID_326186 CHEMBL1484869 CHEBI:169463 ZINC000002024479 SCHEMBL13601793 MolPort-003-665-675 COc1cc(OC)c(c(c1C(=O)C)O)C COcccOC))ccc6C=O)C)))O))C InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3 AAOFJKLTRKOQTQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC(C)=O;cO IMPPAT3_PHYID016187 CID_44256919 Delphinidin 3-gentiobioside delphinidin-3-gentiobioside|Delphinidin-3-gentiobioside|Delphinidin-3-gentiobioside CID_44256919 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3cc(O)c(c(c3)O)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22+,23?,24?,26-,27-/m1/s1 WIIMVXRNTVGXEQ-KTHVRTEASA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c IMPPAT3_PHYID016188 CID_44256979 Malvidin 3-laminaribioside malvidin-3-laminaribioside CID_44256979 OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C([C@@H]1O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O)O OCCO[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O)))))))O InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18?,19?,21-,22-,23?,24-,25?,27?,28+,29-/m1/s1 JEUXKMNBLUZESY-XJNRXAPPSA-O C1CCC(CC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CC(OC3CCCCO3)CCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CC(OC3CCCCO3)CCO2)cc1 CO;cO[C@@H](C)OC;cO;c[o+]c;cOC;CO[C@@H](C)OC IMPPAT3_PHYID016189 CID_44256956 Petunidin 3-gentiobioside petunidin-3-gentiobioside CID_44256956 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3cc(O)c(c(c3)OC)O)O)C(C([C@H]2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)OC)))O)))))))))O))))))))CC[C@H]6O))O))O)))))))CC[C@@H]6O))O))O InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1/t17?,18?,20-,21+,22?,23?,24?,25?,27-,28-/m1/s1 DBJVUXSMCARDEQ-RVYBPKRDSA-O C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID016190 CID_22841567 Myricetin 3-O-glucoside myricetin 3-o-glucoside|Myricetin-3-O-glucoside CID_22841567 CHEMBL2282026 SCHEMBL1713015 OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21?/m1/s1 FOHXFLPXBUAOJM-OWORMUAASA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC(C)OC;coc;c=O;cO IMPPAT3_PHYID016191 CID_486614 Pinoresinol 4-O-beta-D-glucopyranoside (+)-pinoresinol-o-beta-glucoside CID_486614 CHEMBL1083218 ZINC000049775619 MolPort-035-706-076 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 QLJNETOQFQXTLI-WMYFGKAISA-N C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1 C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1 c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1 CO;cO[C@@H](C)OC;cOC;COC;cO IMPPAT3_PHYID016192 CID_492390 2,3-(S)-hexahydroxydiphenoyl-D-glucose 2,3(s)-hhdp-6-o-galloyl-d-glucose|4,6-hexahydroxydiphenoyl glucose CID_492390 OCC1OC(O)C2C(C1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OCCOCO)CCC6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2 GEAGRKQCZVLNAU-UHFFFAOYSA-N CC1CC2CCCCC2CC(C)C2CCCCC2C2CCCCC12 OC1OC2CCOCC2OC(O)C2CCCCC2C2CCCCC12 O=C1OC2CCOCC2OC(=O)c2ccccc2-c2ccccc21 CO;cO;COC(O)C;cC(=O)OC IMPPAT3_PHYID016193 CID_5491816 3,4'-Di-O-methylellagic acid 3,4’-di-o-methylellagic|3,4'-di-O-methyl-ellagic acid|3,4'-di-o-methyl-ellagic acid|Ellagic acid,3,4,'-di-O-methyl CID_5491816 CHEBI:175203 ZINC000015150645 MolPort-039-338-533 COc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3OC)O COcccc=O)occc6cc%10O))oc=O)c6ccc%10OC)))O InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3 SUBZWRYOAOVYOC-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cOC;c=O;coc;cO IMPPAT3_PHYID016194 CID_10424762 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone CID_10424762 CHEMBL463095 CHEBI:70658 ZINC000014779988 SCHEMBL662265 COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1C)O)C COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O))C InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+ TZEQDSMFACWASC-MDZDMXLPSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO IMPPAT3_PHYID016195 CID_15413154 7-Hydroxy-5-methoxy-6,8-dimethylflavanone 7-hydroxy-5-methoxy-6,8-dimethylflavanone CID_15413154 COc1c2C(=O)CC(Oc2c(c(c1C)O)C)c1ccccc1 COccC=O)CCOc6ccc%10C))O))C))))cccccc6 InChI=1S/C18H18O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-8,14,20H,9H2,1-3H3 QKZDDOUPWXQRIK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID016196 CID_14753671 7-Hydroxy-5-methoxy-6,8-dimethylflavone 7-hydroxy-5-methoxy-6,8-dimethyl flavone CID_14753671 CHEMBL1271260 CHEBI:70656 ZINC000064527095 SCHEMBL661087 COc1c(C)c(O)c(c2c1c(=O)cc(o2)c1ccccc1)C COccC)cO)ccc6c=O)cco6)cccccc6)))))))))))C InChI=1S/C18H16O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-9,20H,1-3H3 NXIOJDXYHLKSSC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c=O;cO;coc IMPPAT3_PHYID016197 CID_3574508 Tecomaquinone tecomaquinone i|Tecomaquinone I CID_3574508 CHEMBL461909 CC(=CC1Oc2c(C3=C1C(=O)c1ccccc1C3=O)c1C=CC(Oc1c1c2cccc1)(C)C)C CC=CCOccC=C6C=O)cccccc6C%10=O)))))))))))cC=CCOc6cc%10cccc6))))))))C)C))))))))))C InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3 VYNGZASNGVAOMT-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2C1CCC1C3CCCCC3C3CCCCC3C12 OC1C2CCCCC2C(O)C2C1COC1C3CCCCC3C3OCCCC3C12 O=C1C2=C(C(=O)c3ccccc31)c1c3c(c4ccccc4c1OC2)OCC=C3 CC=C(C)C;cOC;cC1=C(C)C(=O)ccC1=O;cC=CC IMPPAT3_PHYID016198 CID_90477042 Tecomaquinone II tecomaquinone ii|Tecomaquinone II CID_90477042 CC(=CCC1=C(C(=O)c2c(C1=O)cccc2)C1CC(C)(C)OC2=C1C(=O)c1c(C2=O)cccc1)C CC=CCC=CC=O)ccC6=O))cccc6)))))))CCCC)C)OC=C6C=O)ccC6=O))cccc6)))))))))))))))))C InChI=1S/C30H26O5/c1-16(2)13-14-21-23(26(32)18-10-6-5-9-17(18)25(21)31)22-15-30(3,4)35-29-24(22)27(33)19-11-7-8-12-20(19)28(29)34/h5-13,22H,14-15H2,1-4H3 HOGXOGYCNBKLNH-UHFFFAOYSA-N CC1CC(C2CCCC3C(C)C4CCCCC4C(C)C32)C(C)C2CCCCC12 OC1CC(C2CCOC3C(O)C4CCCCC4C(O)C23)C(O)C2CCCCC12 O=C1C=C(C2CCOC3=C2C(=O)c2ccccc2C3=O)C(=O)c2ccccc21 CC=C(C)C;CC1=C(C)C(=O)ccC1=O;COC1=C(C)C(=O)ccC1=O IMPPAT3_PHYID016199 CID_442109 Ibogamine ibogamine CID_442109 CHEMBL467828 ZINC000100393168 CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2 CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6 InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1 LRLCVRYKAFDXKU-DYIBVVGTSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 c[nH]c;CN(C)C IMPPAT3_PHYID016200 CID_633439 Voaluteine pseudoindoxyl voacangine CID_633439 CCC1CC2CN3C1C(C2)(C(=O)OC)C1(CC3)Nc2c(C1=O)cc(cc2)OC CCCCCCNC6CC6)C=O)OC)))CCC6))NccC5=O))cccc6))OC InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(26)28-3)18(14)24(12-13)8-7-22(21)19(25)16-10-15(27-2)5-6-17(16)23-22/h5-6,10,13-14,18,23H,4,7-9,11-12H2,1-3H3 ZZJBUKQZGMCYEE-UHFFFAOYSA-N CC1C2CCCCC2CC12CCC1CC3CCC1C2C3 OC1C2CCCCC2NC12CCN1CC3CCC1C2C3 O=C1c2ccccc2NC12CCN1CC3CCC1C2C3 CN(C)C;COC(C)=O;cNC;cC(=O)C;cOC IMPPAT3_PHYID016201 CID_73255 Voacangine voacangine CID_73255 CHEMBL182120 CHEBI:141966 ZINC000100392804 CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC CC[C@H]C[C@@H]CN[C@@H]6[C@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6))OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 MMAYTCMMKJYIAM-RUGRQLENSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 CN(C)C;COC(C)=O;c[nH]c;cOC IMPPAT3_PHYID016202 CID_156852 10-Hydroxycoronaridine 10-hydroxycoronaridine CID_156852 CHEBI:146256 SCHEMBL11889227 CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)O CC[C@H]C[C@H]CN[C@@H]6[C@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6))O InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,21-/m1/s1 TUZCJNZERFWZAS-YDBSYXHISA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 CN(C)C;COC(C)=O;c[nH]c;cO IMPPAT3_PHYID016203 CID_432337 Methoxyeglandine N-oxide 10-methoxyeglandine n-oxide|10-methoxyeglandine-n-oxide CID_432337 CCC1CC2CC3(C1[N+]1(C2OC(C1)c1c3[nH]c2c1cc(cc2)OC)[O-])C(=O)OC CCCCCCCC6[N+]C6OCC5)cc8[nH]cc5cccc6))OC))))))))))))[O-])))C=O)OC InChI=1S/C22H26N2O5/c1-4-11-7-12-9-22(21(25)28-3)18-17(14-8-13(27-2)5-6-15(14)23-18)16-10-24(26,19(11)22)20(12)29-16/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3 FTRDJKNSAZYQLO-UHFFFAOYSA-N C1CCC2C(C1)CC1C3CC4CCC3C3CC(CC43)C21 C1CCC2C(C1)NC1C3CC4CCC3N3CC(OC43)C21 c1ccc2c3c([nH]c2c1)C1CC2CCC1[NH+]1CC3OC21 CC1OCC[N+]1([O-])C;c[nH]c;cOC;COC(C)=O IMPPAT3_PHYID016204 CID_12304498 Isovoacristine isovoacristine|Isovoacristine CID_12304498 CHEMBL360973 ZINC000101354151 COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1ccc(c2)OC COC=O)[C@@]C[C@H]CN[C@H]6[C@H]C6)[C@@H]O)C))))CCcc9[nH]cc5cccc6)OC InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17+,20-,22+/m0/s1 XGWIRMWTCWJZPG-ZHBRIVESSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 COC(C)=O;CN(C)C;CO;c[nH]c;cOC IMPPAT3_PHYID016205 CID_15559731 methyl (1S,17R)-17-(1-hydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate heyneanine CID_15559731 COC(=O)[C@@]12CC3CN(C1[C@@H](C3)C(O)C)CCc1c2[nH]c2c1cccc2 COC=O)[C@@]CCCNC6[C@@H]C6)CO)C))))CCcc9[nH]cc5cccc6 InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12?,13?,16-,19?,21+/m0/s1 VGDQBNXQAOYMPS-ZQFJMYSCSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 COC(C)=O;CN(C)C;CO;c[nH]c IMPPAT3_PHYID016206 CID_101133884 Ervatine ervatine CID_101133884 COC(=O)[C@@]12C[C@H]3CN(C1[C@H](C3)[C@H](O)C)CC[C@@]12Nc2c(C1=O)ccc(c2)OC COC=O)[C@@]C[C@H]CNC6[C@H]C6)[C@H]O)C))))CC[C@]8NccC5=O))cccc6)OC InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,18?,21-,22-/m1/s1 JHHVBOHRLGSLAJ-CISRQMPOSA-N CC1C2CCCCC2CC12CCC1CC3CCC1C2C3 OC1C2CCCCC2NC12CCN1CC3CCC1C2C3 O=C1c2ccccc2NC12CCN1CC3CCC1C2C3 COC(C)=O;CN(C)C;CO;cNC;cC(=O)C;cOC IMPPAT3_PHYID016207 CID_196982 Voacristine voacristine|Voacristine CID_196982 ZINC000005763288 MolPort-046-426-760 COC(=O)[C@@]12C[C@@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC COC=O)[C@@]C[C@@H]CN[C@H]6[C@H]C6)[C@@H]O)C))))CCcc9[nH]cc5cccc6))OC InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16+,20-,22+/m0/s1 OYMQKBZMKFJPMH-VJMPXSKLSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 COC(C)=O;CN(C)C;CO;c[nH]c;cOC IMPPAT3_PHYID016208 CID_101286287 methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate coronaridine hydroxyindolenine|coronaridine-hydroxyindolenine|coronaridine-hydroxyindolenine CID_101286287 ZINC000238765648 CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)C1=Nc2c([C@]1(CC3)O)cccc2 CC[C@H]C[C@H]CN[C@@H]6[C@]C6)C=O)OC)))C=Ncc[C@]5CC%10))O))cccc6 InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14+,17+,20+,21+/m1/s1 PEBWIYPIKTWOBT-VKOMNXFXSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c(c1)N=C1C2CCN2CC3CCC2C1C3 CN(C)C;COC(C)=O;cN=C(C)C;CO IMPPAT3_PHYID016209 CID_21604116 9beta-Hydroxy-9-hydro-16-dehydro-12-methoxyibogamine-18-carboxylic acid methyl ester voacangine-hydroxyindolenine|voacangine hydroxyindolenine CID_21604116 ZINC000139828534 CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)C1=Nc2c([C@@]1(CC3)O)cc(cc2)OC CC[C@H]C[C@H]CN[C@@H]6[C@]C6)C=O)OC)))C=Ncc[C@@]5CC%10))O))cccc6))OC InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(25)28-3)18(14)24(12-13)8-7-22(26)16-10-15(27-2)5-6-17(16)23-19(21)22/h5-6,10,13-14,18,26H,4,7-9,11-12H2,1-3H3/t13-,14+,18+,21+,22-/m1/s1 AVRFPRAAVSCSSZ-RCJJNBIHSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c(c1)N=C1C2CCN2CC3CCC2C1C3 CN(C)C;COC(C)=O;cN=C(C)C;CO;cOC IMPPAT3_PHYID016210 CID_328233 Voacryptine voacryptine CID_328233 COC(=O)C12C[C@H]3CN(C1[C@@H](C3)C(=O)C)CCc1c2[nH]c2c1cccc2 COC=O)CC[C@H]CNC6[C@@H]C6)C=O)C))))CCcc9[nH]cc5cccc6 InChI=1S/C21H24N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,13,16,19,22H,7-11H2,1-2H3/t13-,16-,19?,21?/m0/s1 WLHKFNKQLUMXHS-KJJXPLKASA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 COC(C)=O;CN(C)C;CC(C)=O;c[nH]c IMPPAT3_PHYID016211 CID_634039 Methyl 10-hydroxy-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate Voacristine hydroxyindolenine|voacristinehydroxyindolenine|voacristine hydroxyindolenine CID_634039 COC(=O)C12CC3CN(C1C(C3)C(O)C)CCC1(C2=Nc2c1cc(cc2)OC)O COC=O)CCCCNC6CC6)CO)C))))CCCC9=Ncc5cccc6))OC))))))))O InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3 MMANMJCGIGNJGH-UHFFFAOYSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c(c1)N=C1C2CCN2CC3CCC2C1C3 COC(C)=O;CN(C)C;CO;cN=C(C)C;cOC IMPPAT3_PHYID016212 CID_13342867 12-Methoxyvoaphylline 12-methoxyvoaphylline CID_13342867 COC1Cc2[nH]c3c(c2CCN2C[C@]1(CC)[C@@H]1O[C@@H]1C2)cccc3 COCCc[nH]ccc5CCNC[C@]%12CC))[C@@H]O[C@@H]3C7))))))))))cccc6 InChI=1S/C20H26N2O2/c1-3-20-12-22(11-17-19(20)24-17)9-8-14-13-6-4-5-7-15(13)21-16(14)10-18(20)23-2/h4-7,17-19,21H,3,8-12H2,1-2H3/t17-,18?,19-,20+/m1/s1 SJTDSAMPXFCOBV-XUBOLADHSA-N C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 COC;c[nH]c;CN(C)C;C[C@H]1O[C@H]1C IMPPAT3_PHYID016213 CID_5374311 16(S)-Hydroxy-16,22-dihydroapparicine 16(s)-hydroxy-16,22-dihydroapparicine CID_5374311 C/C=C/1\CN2CCC1C(C)(O)c1c(C2)c2c([nH]1)cccc2 C/C=C\CNCCC\6CC)O)ccC8)cc[nH]5)cccc6 InChI=1S/C18H22N2O/c1-3-12-10-20-9-8-15(12)18(2,21)17-14(11-20)13-6-4-5-7-16(13)19-17/h3-7,15,19,21H,8-11H2,1-2H3/b12-3+ PZYMRTAVKVZYMI-KGVSQERTSA-N CC1CC2CCC1CC1CC3CCCCC3C1C2 CC1CN2CCC1CC1NC3CCCCC3C1C2 C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 C/C=C(\C)C;CN(C)C;CO;c[nH]c IMPPAT3_PHYID016214 CID_5491776 Dichomine dichomine CID_5491776 CC[C@]12C[C@H]3CCC4(O1)C1([C@H]2N(C3)CC1)c1c(N4)cccc1 CC[C@]C[C@H]CCCO7)C[C@H]8NC8)CC5))))ccN5)cccc6 InChI=1S/C19H24N2O/c1-2-17-11-13-7-8-19(22-17)18(9-10-21(12-13)16(17)18)14-5-3-4-6-15(14)20-19/h3-6,13,16,20H,2,7-12H2,1H3/t13-,16+,17-,18?,19?/m1/s1 ROTSJIPMINPZNV-PQRBBVGTSA-N C1CCC2C(C1)CC13CCC4CC5CCC21C5C(C4)C3 C1CCC2C(C1)NC13CCC4CC(O1)C1N(CCC213)C4 c1ccc2c(c1)NC13CCC4CC(O1)C1N(CCC213)C4 cNC(C)(C)OC;CN(C)C IMPPAT3_PHYID016215 CID_11953930 Tabernamine tabernamine CID_11953930 CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)ccc(c2)[C@H]1C[C@H]2/C(=C\C)/CN([C@@H](C2C(=O)OC)Cc2c1[nH]c1c2cccc1)C CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6)[C@H]C[C@H]/C=C\C))/CN[C@@H]C6C=O)OC))))Ccc%10[nH]cc5cccc6)))))))))))C InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29-,30+,32-,35+,36?,39-/m0/s1 MTARGWPMLJBYNG-SESIEVFNSA-N CC1CCC2CC1CC(C1CCC3C(C1)CC1C3CCC3CC4CCC3C1C4)C1CC3CCCCC3C1C2 CC1CNC2CC1CC(C1CCC3C(C1)NC1C3CCN3CC4CCC3C1C4)C1NC3CCCCC3C1C2 C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2 COC(C)=O;CN(C)C;c[nH]c;C/C=C(/C)C IMPPAT3_PHYID016216 CID_11953931 Voacamine voacamine|Voacamine CID_11953931 COC(=O)C1[C@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@@H]4[C@]5(C[C@H](C[C@@H]4CC)C3)C(=O)OC)c3c(C[C@H]1N(C/C/2=C/C)C)c1ccccc1[nH]3 COC=O)C[C@H]C[C@H]ccc[nH]ccc5cc9OC)))))CCN[C@@H][C@]7C[C@H]C[C@@H]6CC))))C6)))C=O)OC))))))))))))))ccC[C@H]8NC/C/%10=C/C))))C))))cccccc6[nH]9 InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 VCMIRXRRQJNZJT-XRMSBCOFSA-N CC1CCC2CC1CC(C1CCC3C(C1)CC1C3CCC3CC4CCC3C1C4)C1CC3CCCCC3C1C2 CC1CNC2CC1CC(C1CCC3C(C1)NC1C3CCN3CC4CCC3C1C4)C1NC3CCCCC3C1C2 C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2 COC(C)=O;CN(C)C;C/C=C(/C)C;c[nH]c;cOC IMPPAT3_PHYID016217 CID_10469868 Voaphylline voaphylline|Voaphylline CID_10469868 SCHEMBL6240642 CC[C@]12CCc3[nH]c4c(c3CCN(C1)C[C@@H]1[C@H]2O1)cccc4 CC[C@]CCc[nH]ccc5CCNC%12)C[C@@H][C@H]%14O3))))))))cccc6 InChI=1S/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3/t17-,18-,19+/m1/s1 OGDFTQDRHAGLTB-QRVBRYPASA-N C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 c[nH]c;CN(C)C;C[C@H]1O[C@H]1C IMPPAT3_PHYID016218 CID_13783711 Voaphylline hydroxyindolenine Voaphylline hydroxyindolenine|voaphylline-hydroxyindolenine|voaphylline hydroxyindolenine|Voaphylline hydroxyindolenine|voaphylline-hydroxyindolenine|voaphylline-hydroxyindolenine|voaphylline-hydroxyindolenine CID_13783711 CC[C@]12CCC3=Nc4c([C@@]3(CCN(C1)C[C@@H]1[C@H]2O1)O)cccc4 CC[C@]CCC=Ncc[C@@]5CCNC%12)C[C@@H][C@H]%14O3)))))))O))cccc6 InChI=1S/C19H24N2O2/c1-2-18-8-7-16-19(22,13-5-3-4-6-14(13)20-16)9-10-21(12-18)11-15-17(18)23-15/h3-6,15,17,22H,2,7-12H2,1H3/t15-,17-,18+,19-/m1/s1 ZTCJOOIYHFZAQO-OQIJWPOYSA-N C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 c1ccc2c(c1)N=C1CCC3CN(CCC12)CC1OC31 cN=C(C)C;CN(C)C;C[C@H]1O[C@H]1C;CO IMPPAT3_PHYID016219 CID_12309361 (-)-Dregamine dregamine CID_12309361 CHEBI:141897 ZINC000005189633 CC[C@H]1CN(C)[C@@H]2[C@H]([C@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)C(=O)OC CC[C@H]CNC)[C@@H][C@H][C@H]6CC=O)ccC8)cc[nH]5)cccc6)))))))))))C=O)OC InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1 FFVRRQMGGGTQRH-YWKPPDPDSA-N CC1CC2CCCC(C2)CC2C1CC1CCCCC12 OC1CC2CCNC(C2)CC2C3CCCCC3NC12 O=C1CC2CCNC(Cc3c1[nH]c1ccccc31)C2 CN(C)C;cC(=O)C;c[nH]c;COC(C)=O IMPPAT3_PHYID016220 CHEMSPIDER_9590547 Mehranine mehranine|Mehranine CC[C@@]12CC[C@H]3[C@@]4([C@H]2N(C[C@@H]2[C@H]1O2)CC4)c1ccccc1N3C CC[C@]CC[C@H][C@@][C@H]6NC[C@@H][C@H]%10O3))))CC5))))cccccc6N9C InChI=1S/C20H26N2O/c1-3-19-9-8-16-20(13-6-4-5-7-14(13)21(16)2)10-11-22(18(19)20)12-15-17(19)23-15/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17-,18+,19-,20+/m1/s1 MCOCUHRVJGWOJQ-FGSPNWDHSA-N C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 c1ccc2c(c1)NC1CCC3C4OC4CN4CCC21C34 CN(C)C;C[C@H]1O[C@H]1C;cN(C)C IMPPAT3_PHYID016221 CID_11438319 Hecubine hecubine|Hecubine|n-methyl-voaphylline (hecubine) CID_11438319 ZINC000139159090 CC[C@]12CCc3c(CCN(C1)C[C@@H]1[C@H]2O1)c1c(n3C)cccc1 CC[C@]CCccCCNC9)C[C@@H][C@H]%11O3)))))))ccn5C))cccc6 InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m1/s1 XUDAGNVXWJRKJD-AQNXPRMDSA-N C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 CN(C)C;C[C@H]1O[C@H]1C;cn(C)c IMPPAT3_PHYID016222 CID_99199 Iso-voacangine isovoacangine CID_99199 CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2)OC CC[C@H]C[C@H]CN[C@@H]6[C@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1 FPUHKQMDWMVBRI-PHKAQXKASA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 CN(C)C;COC(C)=O;c[nH]c;cOC IMPPAT3_PHYID016223 CID_51051652 Ervaticine ervaticine|ervaticine CID_51051652 C/C=C\1/CN2CC[C@@H]1C(=O)c1c(C2)c2c([nH]1)cccc2 C/C=C/CNCC[C@@H]/6C=O)ccC8)cc[nH]5)cccc6 InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-12(11)17(20)16-14(10-19)13-5-3-4-6-15(13)18-16/h2-6,12,18H,7-10H2,1H3/b11-2-/t12-/m0/s1 DBGBUYFOJXOYNY-RENATIMJSA-N CC1CC2CCC1C(C)C1CC3CCCCC3C1C2 CC1CN2CCC1C(O)C1NC3CCCCC3C1C2 C=C1CN2CCC1C(=O)c1[nH]c3ccccc3c1C2 C/C=C(/C)C;CN(C)C;cC(=O)C;c[nH]c IMPPAT3_PHYID016224 CID_102146725 Pseudovobparicine pseudovobparicine|Pseudovobparicine|pseudovobparicine (dimeric indole alkaloid) CID_102146725 COC(=O)[C@H]1[C@H]2C[C@H](c3ccc4c(c3)c3CN5CC[C@@H](C(=C)c3[nH]4)/C(=C\C)/C5)c3c(C[C@@H]1N(C/C/2=C/C)C)c1ccccc1[nH]3 COC=O)[C@H][C@H]C[C@H]cccccc6)cCNCC[C@@H]C=C)c8[nH]%11)))/C=C\C))/C6)))))))))))))ccC[C@@H]8NC/C/%10=C/C))))C))))cccccc6[nH]9 InChI=1S/C39H44N4O2/c1-6-23-19-42(4)35-18-31-27-10-8-9-11-33(27)41-38(31)29(17-28(23)36(35)39(44)45-5)25-12-13-34-30(16-25)32-21-43-15-14-26(24(7-2)20-43)22(3)37(32)40-34/h6-13,16,26,28-29,35-36,40-41H,3,14-15,17-21H2,1-2,4-5H3/b23-6-,24-7-/t26-,28-,29+,35-,36-/m0/s1 GLSZNOAPWJGOTJ-VJVCOYPNSA-N CC1CCC2CC1CC(C1CCC3CC4C(C)C5CCC(CC5C)CC4C3C1)C1CC3CCCCC3C1C2 CC1CNC2CC1CC(C1CCC3NC4C(C)C5CCN(CC5C)CC4C3C1)C1NC3CCCCC3C1C2 C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4[nH]c5c(c4c3)CN3CCC(C(=C)C3)C5=C)CC1C2 CN(C)C;COC(C)=O;C/C=C(/C)C;c[nH]c;cC(=C)C IMPPAT3_PHYID016225 CID_16663648 dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23,32-dihydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate conophyllidine CID_16663648 CHEMBL220132 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)[C@H]1Oc5c([C@H]1N2CC4)cc1c(c5)NC2=C(C[C@]4([C@H]5[C@@]12CCN5CC=C4)CC)C(=O)OC)cc(c(c3OC)OC)O COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)[C@H]Occ[C@H]5N9CC%12))))cccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1 XVLKCTCGGIJHCK-BFENJZFZSA-N C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8CCCC9CCC7(C6CC5C4C4CCC12C34)C89 C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8CCCN9CCC7(C6CC5C4N4CCC12C34)C89 C1=CC2CC=C3Nc4cc5c(cc4C34CCN(C1)C24)C1C(CC2CC=C3Nc4ccccc4C34CCN1C24)O5 cNC(=C(C(=O)OC)C)C;CO;cOC;CN(C)C;CC=CC;cO IMPPAT3_PHYID016226 CID_15226696 Conophylline conophylline CID_15226696 CHEMBL506768 ZINC000095543572 MolPort-039-052-547 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H](O)[C@H]1Oc5c([C@H]1N2CC4)cc1c(c5)NC2=C(C[C@]4([C@H]5[C@@]12CCN5C[C@@H]1[C@H]4O1)CC)C(=O)OC)cc(c(c3OC)OC)O COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)[C@H]Occ[C@H]5N9CC%12))))cccc6)NC=CC[C@][C@H][C@@]96CCN5C[C@@H][C@H]9O3)))))))))CC))))C=O)OC)))))))))))))))))cccc6OC)))OC)))O InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1 QZRIMAMDGWAHPQ-ATPAGDLWSA-N C1CCC2C(C1)CC1CCC3CC4CC5CC6CC7CCC8C9CC9CC9CCC7(C6CC5C4C4CCC12C34)C98 C1CCC2C(C1)NC1CCC3CC4OC5CC6NC7CCC8C9OC9CN9CCC7(C6CC5C4N4CCC12C34)C89 C1=C2Nc3cc4c(cc3C23CCN2CC5OC5C(C1)C23)C1C(CC2CC=C3Nc5ccccc5C35CCN1C25)O4 cNC(=C(C(=O)OC)C)C;CO;cOC;CN(C)C;C[C@H]1O[C@H]1C;cO IMPPAT3_PHYID016227 CID_101243263 Voaharine voaharine CID_101243263 ZINC000169654737 CC[C@@]12CN(CC[C@@]3(C(=O)C(=Nc4ccccc34)C1)O)C[C@@H]1[C@H]2O1 CC[C@@]CNCC[C@@]C=O)C=Ncccccc%106)))))))C9)))O))))C[C@@H][C@H]6O3 InChI=1S/C19H22N2O3/c1-2-18-9-14-16(22)19(23,12-5-3-4-6-13(12)20-14)7-8-21(11-18)10-15-17(18)24-15/h3-6,15,17,23H,2,7-11H2,1H3/t15-,17-,18+,19-/m1/s1 JYOSOFOPWRUQKW-OQIJWPOYSA-N CC1C2CC3CC(CCC1C1CCCCC1C2)CC1CC31 OC1C2CC3CN(CCC1C1CCCCC1N2)CC1OC31 O=C1C2=Nc3ccccc3C1CCN1CC(C2)C2OC2C1 CN(C)C;cN=C(C)C(=O)C;CO;C[C@H]1O[C@H]1C IMPPAT3_PHYID016228 CID_14061714 3-Oxo-coronaridine 3-oxo-coronaridine|3-oxo-coronaridine CID_14061714 CHEMBL488412 ZINC000101017018 MolPort-047-145-755 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2=O)CCc1c3[nH]c2c1cccc2)C(=O)OC CC[C@H]C[C@H]C[C@@][C@H]6NC6=O))CCcc7[nH]cc5cccc6)))))))))))))C=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21+/m0/s1 MMMDVGMDEBDBOH-UFUGXISJSA-N CC1C2CCC3C1CCC1C4CCCCC4CC1C3C2 OC1C2CCC3C(C2)C2NC4CCCCC4C2CCN13 O=C1C2CCC3C(C2)c2[nH]c4ccccc4c2CCN13 CN(C)C(=O)C;c[nH]c;COC(C)=O IMPPAT3_PHYID016229 CID_589081 2-Acetylindole 2-actyl indole|2-actyl indole CID_589081 ZINC000002387117 SCHEMBL68771 MolPort-001-788-564 CC(=O)c1cc2c([nH]1)cccc2 CC=O)cccc[nH]5)cccc6 InChI=1S/C10H9NO/c1-7(12)10-6-8-4-2-3-5-9(8)11-10/h2-6,11H,1H3 QXJMCSBBTMVSJS-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 cC(C)=O;c[nH]c IMPPAT3_PHYID016230 CID_324203 Coronaridine,19-oxo- 19-oxo-coronaridine|19-oxo-coronaridine CID_324203 CC[C@@H]1C[C@H]2CC3(C1N(C2=O)CCc1c3[nH]c2c1cccc2)C(=O)OC CC[C@@H]C[C@H]CCC6NC6=O))CCcc7[nH]cc5cccc6)))))))))))))C=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13+,18?,21?/m1/s1 MMMDVGMDEBDBOH-KOMNKKMMSA-N CC1C2CCC3C1CCC1C4CCCCC4CC1C3C2 OC1C2CCC3C(C2)C2NC4CCCCC4C2CCN13 O=C1C2CCC3C(C2)c2[nH]c4ccccc4c2CCN13 CN(C)C(=O)C;c[nH]c;COC(C)=O IMPPAT3_PHYID016231 CID_44566753 19(R)-Heyneanine 19-epi-voacristine CID_44566753 CHEMBL512646 ZINC000101370595 COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC COC=O)[C@@]C[C@H]CN[C@H]6[C@H]C6)[C@H]O)C))))CCcc9[nH]cc5cccc6))OC InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,20+,22-/m1/s1 OYMQKBZMKFJPMH-WRGQPFOFSA-N C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 COC(C)=O;CN(C)C;CO;c[nH]c;cOC IMPPAT3_PHYID016232 CID_13783715 16-Hydroxy-16,22-dihydroapparicine 16-hydroxy-16,22-dihydroapparicine CID_13783715 ZINC000033955358 C/C=C\1/CN2CC[C@@H]1[C@](C)(O)c1c(C2)c2c([nH]1)cccc2 C/C=C/CNCC[C@@H]/6[C@]C)O)ccC8)cc[nH]5)cccc6 InChI=1S/C18H22N2O/c1-3-12-10-20-9-8-15(12)18(2,21)17-14(11-20)13-6-4-5-7-16(13)19-17/h3-7,15,19,21H,8-11H2,1-2H3/b12-3-/t15-,18-/m0/s1 PZYMRTAVKVZYMI-MJJYKSKZSA-N CC1CC2CCC1CC1CC3CCCCC3C1C2 CC1CN2CCC1CC1NC3CCCCC3C1C2 C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 C/C=C(/C)C;CN(C)C;CO;c[nH]c IMPPAT3_PHYID016233 CID_5280507 Sinapyl alcohol sinapyl alcohol CID_5280507 CHEMBL1800816 CHEBI:64557 ZINC000012418399 8O6NO04SMV SCHEMBL807443 MolPort-003-932-008 OC/C=C/c1cc(OC)c(c(c1)OC)O OC/C=C/cccOC))ccc6)OC)))O InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ LZFOPEXOUVTGJS-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C;cOC;cO IMPPAT3_PHYID016234 CID_44256695 Taccalin taccalin|Taccalin CID_44256695 Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@H](C(C1O)O)O)O Occcccc6))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@H]CC6O))O))O)))))))))O InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-7,14,17-18,20,24-26H,8H2,(H2-,21,22,23)/p+1/t14-,17?,18?,20+/m1/s1 LEJPLPFWLUXHCB-ZPHYSPEPSA-O C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 cO;c[o+]c;cO[C@@H](C)OC;CO IMPPAT3_PHYID016235 CID_102437309 (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol taccagenin CID_102437309 ZINC000118937029 OCC1(CO)CC[C@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C OCCCO))CC[C@]O5)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C InChI=1S/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,27+/m0/s1 ALWIMEGFKSOEQI-UVUBEOBVSA-N C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCC4)CC3CC21 C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCO4)OC3CC21 C1=C2CCCCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1 CO;CO[C@](C)(C)OC;CC=C(C)C IMPPAT3_PHYID016236 CID_102060705 (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadecane-6,2'-oxane]-19-carbaldehyde leontogenin CID_102060705 ZINC000255212176 O=C[C@@H]1[C@H]2[C@@H]3C[C@H]4[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]1(O)C[C@@H](O)CC2)C)[C@@H]([C@]1(O4)CC[C@H](CO1)C)C O=C[C@@H][C@H][C@@H]C[C@H][C@@H][C@@]5C)CC[C@@H]9[C@@][C@@]%12O)C[C@@H]O)CC6)))))C))))))[C@@H][C@]O5)CC[C@H]CO6))C)))))C InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)11-19-22-18(7-8-24(19,23)3)25(4)9-6-17(29)12-26(25,30)20(22)13-28/h13,15-23,29-30H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26-,27-/m1/s1 GKGKOBNJESCNOE-PHYFNPPMSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CC34)O2)OC1 CC=O;CO;CO[C@@](C)(C)OC IMPPAT3_PHYID016237 CID_44259780 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one tagetiin CID_44259780 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))O))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17?,18?,21+/m1/s1 YUANNBKEZDNSIV-XYSHXQIRSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID016238 CID_5319726 Methyl 3,5-dihydroxy-4-methoxybenzoate methyl 3,5-dihydroxy-4-methoxybenzoate|Methyl 3,5-dihydroxy-4-methoxybenzoate|methyl-3,5-dihydroxy-4-methoxy benzoate CID_5319726 CHEMBL491990 ZINC000014775842 SCHEMBL2728130 MolPort-020-007-817 COC(=O)c1cc(O)c(c(c1)O)OC COC=O)cccO)ccc6)O))OC InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3 SUGIJIFASYORQN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO;cOC IMPPAT3_PHYID016239 CID_44260065 8-Hydroxyquercetagetin 8-hydroxyquercetagetin CID_44260065 ZINC000015271738 Oc1cc(ccc1O)c1oc2c(O)c(O)c(c(c2c(=O)c1O)O)O Occcccc6O))))coccO)cO)ccc6c=O)c%10O))))O))O InChI=1S/C15H10O9/c16-5-2-1-4(3-6(5)17)14-12(22)9(19)7-8(18)10(20)11(21)13(23)15(7)24-14/h1-3,16-18,20-23H IVVIBMKOLWEERH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID016240 CID_44259868 Allopatuletin allopatuletin CID_44259868 COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O COccO)cO)ccc6c=O)cco6)cccccc6)O))O))))))O InChI=1S/C16H12O8/c1-23-16-11-10(5-9(19)12(16)20)24-15(14(22)13(11)21)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3 AFVIGTXOPSJUAS-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID016241 CID_11500375 5,5'-Dicyano-2,2':5',2'-Terthienyl 2,2',5,5'-terthienyl CID_11500375 SCHEMBL498595 N#Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C#N N#Cccccs5)ccccs5)ccccs5)C#N InChI=1S/C14H6N2S3/c15-7-9-1-3-11(17-9)13-5-6-14(19-13)12-4-2-10(8-16)18-12/h1-6H ZUECXOWARJNKRK-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCC3)C2)C1 C1CSC(C2CCC(C3CCCS3)S2)C1 c1csc(-c2ccc(-c3cccs3)s2)c1 cC#N;csc IMPPAT3_PHYID016242 CID_440356 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 5-(4-acetoxy-1-butenyl)-2,2'-bithienyl CID_440356 CHEBI:17181 SCHEMBL4738045 CC(=O)OCCC#Cc1ccc(s1)c1cccs1 CC=O)OCCC#Cccccs5)ccccs5 InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 KHPAKGUGOFYJNA-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 COC(C)=O;cC#CC;csc IMPPAT3_PHYID016243 CID_440357 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 5-(4-hydroxy-1-butenyl)-2,2'-bithienyl CID_440357 CHEMBL2252907 CHEBI:16887 SCHEMBL498705 OCCC#Cc1ccc(s1)c1cccs1 OCCC#Cccccs5)ccccs5 InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 ASKPCVROMAYWEF-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 CO;cC#CC;csc IMPPAT3_PHYID016244 CID_5281240 Helenien helenien CID_5281240 CHEBI:5636 V2W1791D7V CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)C CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))C)))))\C)))))\C))))))/C)))))/C)))))C InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1 YHGJHDJZIOYZIR-URPSFYETSA-N C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1 CC(=O)OC;CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C)C;CC(=CC)C IMPPAT3_PHYID016245 CID_70813 5-(3-Buten-1-ynyl)-2,2'-bithiophene 5-(3-buten-1-ynyl)-2,2'-bithienyl|5-(but-3-en-1-ynyl-2,2'-bithienyl CID_70813 CHEMBL2252901 CHEBI:2015 ZINC000001531095 SCHEMBL4785589 C=CC#Cc1ccc(s1)c1cccs1 C=CC#Cccccs5)ccccs5 InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2 GWAIEOFEEWQORO-UHFFFAOYSA-N C1CCC(C2CCCC2)C1 C1CSC(C2CCCS2)C1 c1csc(-c2cccs2)c1 cC#CC=C;csc IMPPAT3_PHYID016246 CID_6428964 2,6-Dimethoxycymene 2,6-dimethoxy-p-cymene|2,6-dimethoxyl-p-cymene CID_6428964 SCHEMBL11436435 COc1cc(cc(c1C)OC)C(C)C COcccccc6C))OC))))CC)C InChI=1S/C12H18O2/c1-8(2)10-6-11(13-4)9(3)12(7-10)14-5/h6-8H,1-5H3 RWENJYLCELUBAE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID016247 CID_134812252 BBTOAc bbtoac CID_134812252 CC(=O)O/C=C/C#Cc1cccs1 CC=O)O/C=C/C#Cccccs5 InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+ CNZCVNNPCHACGO-XVNBXDOJSA-N C1CCCC1 C1CCSC1 c1ccsc1 cC#C/C=C/OC(C)=O;csc IMPPAT3_PHYID016248 CID_71310221 Pyrethrum pyrethrins CID_71310221 MolPort-039-140-568 C=C/C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1C(C1(C)C)C=C(C)C.C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)[C@@H]1C(C1(C)C)/C=C(/C(=O)OC)\C C=C/C=C/CC=CC)[C@H]CC5=O)))OC=O)[C@@H]CC3C)C))C=CC)C.C=C/C=C/CC=CC)CCC5=O)))OC=O)[C@@H]CC3C)C))/C=C/C=O)OC)))\C InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+;9-8+/t16?,18?,19-;16?,18-,19-/m00/s1 VXSIXFKKSNGRRO-YWUDCVDHSA-N C=C/C=C/C;CC1=C(C)C(=O)CC1;COC(C)=O;CC=C(C)C;C/C=C(\C)C(=O)OC IMPPAT3_PHYID016249 CID_167534 Thalicminine thalicminine|Thalicminine CID_167534 CHEMBL450614 COc1cc2-c3c4OCOc4c(c4c3c(C(=O)c2cc1OC)ncc4)OC COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))ncc6))))))OC InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3 GOQUMRHFJDDYAU-UHFFFAOYSA-N CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32 OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32 O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 cOC;c1cOCO1;cC(=O)c;cnc IMPPAT3_PHYID016250 CID_176446 2,2':5',2''-Terthiophene, 5-methyl- 5-methyl-2,2',2'',5'-terthiophene CID_176446 SCHEMBL498537 Cc1ccc(s1)c1ccc(s1)c1cccs1 Cccccs5)ccccs5)ccccs5 InChI=1S/C13H10S3/c1-9-4-5-12(15-9)13-7-6-11(16-13)10-3-2-8-14-10/h2-8H,1H3 VSQXFWPDQQZSOA-UHFFFAOYSA-N C1CCC(C2CCC(C3CCCC3)C2)C1 C1CSC(C2CCC(C3CCCS3)S2)C1 c1csc(-c2ccc(-c3cccs3)s2)c1 csc IMPPAT3_PHYID016251 CID_517859 2,3,5-Trimethylfuran 2,3,5-trimethylfuran|2,3,5-trimethyl furan CID_517859 ZINC000002518855 SCHEMBL182910 MolPort-002-498-112 Cc1oc(c(c1)C)C Ccoccc5)C))C InChI=1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3 NJXZFRUNHWKHEC-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID016252 CID_543323 3,7-Dimethyloct-7-en-1-ol 3,7-dimethyl-oct-1-en-6-one CID_543323 SCHEMBL116734 OCCC(CCCC(=C)C)C OCCCCCCC=C)C)))))C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3 JGQFVRIQXUFPAH-UHFFFAOYSA-N CO;C=C(C)C IMPPAT3_PHYID016253 CID_61143 2-Chloro-2-methylbutane butane,2-chloro-2-methyl-. CID_61143 ZINC000001586305 QO6BZZ3FGR SCHEMBL331880 MolPort-001-783-747 CCC(Cl)(C)C CCCCl)C)C InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3 CRNIHJHMEQZAAS-UHFFFAOYSA-N CCl IMPPAT3_PHYID016254 CID_6365761 2,6-Octadienal 2,6-octadienal CID_6365761 ZINC000001850341 738653D6CR SCHEMBL245164 C/C=C/CC/C=C/C=O C/C=C/CC/C=C/C=O InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+ CBXNRMOWVZUZQA-BLWKUPHCSA-N C/C=C/C;C/C=C/C=O IMPPAT3_PHYID016255 CID_573574 2-Methyl-4-(1-methylethyl)-2-cyclohexenone 2-methyl-4(1-methylethyl-2-cyclohexenone CID_573574 SCHEMBL3986484 CC(C1CCC(=O)C(=C1)C)C CCCCCC=O)C=C6)C))))))C InChI=1S/C10H16O/c1-7(2)9-4-5-10(11)8(3)6-9/h6-7,9H,4-5H2,1-3H3 BPIZZOZTEBWEPT-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C IMPPAT3_PHYID016256 CID_76719 2,3,4,6-Tetramethylphenol 2,3,4,6-tetramethylphenol CID_76719 CHEMBL4287899 ZINC000001727345 O8267G3UF3 SCHEMBL394530 Cc1c(C)cc(c(c1C)O)C CccC)cccc6C))O))C InChI=1S/C10H14O/c1-6-5-7(2)10(11)9(4)8(6)3/h5,11H,1-4H3 WEJVHFVGNQBRGH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID016257 CID_12882493 4-Methyl-3-cyclohexenol 3-cyclohexen-1-ol,4 methyl CID_12882493 SCHEMBL1660540 OC1CCC(=CC1)C OCCCC=CC6))C InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h2,7-8H,3-5H2,1H3 SHRVHWWZRZPZFL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID016258 CID_544157 5-(2-Cyclohexylethyl)-2-pyridinecarboxylic acid 5-(2-cyclohexylethyl)-2-pyridine carboxylic acid CID_544157 SCHEMBL11047112 OC(=O)c1ccc(cn1)CCC1CCCCC1 OC=O)cccccn6))CCCCCCCC6 InChI=1S/C14H19NO2/c16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11/h8-11H,1-7H2,(H,16,17) BZDSBEBHOHGLIT-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCNC2)CC1 c1cncc(CCC2CCCCC2)c1 cC(=O)O;cnc IMPPAT3_PHYID016259 CID_22649 Urea, N-nitroso-N-phenyl- urea,n-nitroso-n-phenyl- CID_22649 ZINC000004778128 EI3CV902WD SCHEMBL1096892 O=NN(c1ccccc1)C(=O)N O=NNcccccc6))))))C=O)N InChI=1S/C7H7N3O2/c8-7(11)10(9-12)6-4-2-1-3-5-6/h1-5H,(H2,8,11) ZJIKTJCGLLUNIJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN(N=O)C(N)=O IMPPAT3_PHYID016260 CID_40707 7-(1-Methylethylidene)bicyclo(4.1.0)heptane bicyclo 4.1.0 heptane,7-(1-methylethylidene)- CID_40707 CC(=C1C2C1CCCC2)C CC=CCC3CCCC6)))))))C InChI=1S/C10H16/c1-7(2)10-8-5-3-4-6-9(8)10/h8-9H,3-6H2,1-2H3 UPWUDJZKOSQIRQ-UHFFFAOYSA-N CC1C2CCCCC12 CC1C2CCCCC12 C=C1C2CCCCC12 CC(C)=C1CC1 IMPPAT3_PHYID016261 CID_136232084 6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one phenol,2-(5-isoxazolyl)-4-(1-methylethyl)- CID_136232084 ZINC000002574002 Oc1ccc(cc1c1ccno1)C(C)C Occcccc6cccno5)))))))CC)C InChI=1S/C12H13NO2/c1-8(2)9-3-4-11(14)10(7-9)12-5-6-13-15-12/h3-8,14H,1-2H3 LLFVBKFDJZAAAT-UHFFFAOYSA-N C1CCC(C2CCCC2)CC1 C1CCC(C2CCNO2)CC1 c1ccc(-c2ccno2)cc1 cO;cnoc IMPPAT3_PHYID016262 CID_18651 Desoxymethyltestosterone 17-methyl-5-á-androst-2-en-17-β-ol CID_18651 CHEBI:79620 ZINC000004744040 B9E9G5A169 SCHEMBL929074 C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C C[C@]CC=CC[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@H]6CC[C@]5C)O)))))C InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1 FRVHJVATKMIOPQ-PAPWGAKMSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=CCC2C(C1)CCC1C3CCCC3CCC21 CC=CC;CO IMPPAT3_PHYID016263 CID_12444504 Trichothecolone trichothecolone CID_12444504 CHEMBL481642 ZINC000005757734 CC1=C[C@H]2O[C@@H]3C[C@H]([C@]([C@]2(CC1=O)C)([C@@]13CO1)C)O CC=C[C@H]O[C@@H]C[C@H][C@][C@]7CC%11=O)))C))[C@]5CO3)))C))O InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1 BURHPZJXARNGQY-LACSLYJWSA-N CC1CCC2CC3CCC(C2C1)C31CC1 OC1CCC2OC3CCC(C2C1)C31CO1 O=C1C=CC2OC3CCC(C2C1)C31CO1 CC(=O)C(C)=CC;COC;C[C@@]1(C)CO1;CO IMPPAT3_PHYID016264 CID_599058 Benzofuran, 2-isopropenyl-3-methyl- benzofuran,3-methyl-2-(-1 methylethenyl) CID_599058 CC(=C)c1oc2c(c1C)cccc2 CC=C)coccc5C))cccc6 InChI=1S/C12H12O/c1-8(2)12-9(3)10-6-4-5-7-11(10)13-12/h4-7H,1H2,2-3H3 RVQRIJYVLXVGHH-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 cC(=C)C;coc IMPPAT3_PHYID016265 CID_142132 7-Methyl-3-octyne 7-methyl-3-octyne CID_142132 ZINC000002579211 SCHEMBL9547913 CCC#CCCC(C)C CCC#CCCCC)C InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3 ZDXUMWBWHSCWBK-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID016266 CID_136617 2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione hexamethylcyclohexane CID_136617 ZINC000000397128 GAL7X2S7WC SCHEMBL3626473 O=C1C(C)(C)C(=O)C(C(=O)C1(C)C)(C)C O=CCC)C)C=O)CC=O)C6C)C)))C)C InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3 DXLKLICKNIROHG-UHFFFAOYSA-N CC1CC(C)CC(C)C1 OC1CC(O)CC(O)C1 O=C1CC(=O)CC(=O)C1 CC(=O)C IMPPAT3_PHYID016267 CHEMSPIDER_125015 4-Heptyn-3-ol 4-heptyn-3-ol CCC#CC(CC)O CCC#CCCC))O InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h7-8H,3-4H2,1-2H3 FMOKAMXPKGORIR-UHFFFAOYSA-N CC#CC;CO IMPPAT3_PHYID016268 CID_557872 Dicyclohexylmalononitrile propanedinitrile,dicyclohexyl CID_557872 SCHEMBL13741727 N#CC(C1CCCCC1)(C1CCCCC1)C#N N#CCCCCCCC6))))))CCCCCC6))))))C#N InChI=1S/C15H22N2/c16-11-15(12-17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-10H2 IBFSBJXZXIXAEQ-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 CC#N IMPPAT3_PHYID016269 CID_24970649 Talinumoside I talinumoside i|Talinumoside I|talinumoside 1 CID_24970649 CHEMBL2442202 CHEBI:172839 ZINC000169301684 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@]C[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C=O)OC)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40-,41+,42+,43-/m0/s1 MUEUOXPTUMGVJS-BQCKFNBUSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;COC(C)=O IMPPAT3_PHYID016270 CHEMSPIDER_59696682 Tamarindienal Tamarindienal OC(=C)/C=C/C(=O)C=O.O=CC(=O)/C=C/C(=O)C OC=C)/C=C/C=O)C=O.O=CC=O)/C=C/C=O)C InChI=1S/2C6H6O3/c2*1-5(8)2-3-6(9)4-7/h2-4H,1H3;2-4,8H,1H2/b2*3-2+ CVAQUHGKMSSJIM-XQHVRGAUSA-N C=C(O)/C=C/C(=O)C=O;CC(=O)/C=C/C(=O)C=O IMPPAT3_PHYID016271 CID_10706 Gallacetophenone 2-hydroxy-3',4'-dihydroxyacetophenone CID_10706 CHEMBL242540 ZINC000000156821 C70E921C4P SCHEMBL105704 MolPort-000-482-961 CC(=O)c1ccc(c(c1O)O)O CC=O)cccccc6O))O))O InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 XIROXSOOOAZHLL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID016272 CID_5460350 (3,4-Dihydroxyphenyl)acetate 3,4-dihydroxyphenyl-acetate CID_5460350 CHEBI:17612 [O-]C(=O)Cc1ccc(c(c1)O)O [O-]C=O)Ccccccc6)O))O InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 CFFZDZCDUFSOFZ-UHFFFAOYSA-M C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)[O-];cO IMPPAT3_PHYID016273 CID_74038 1-(2-Furyl)propane-1,2-dione 1-(2-furanyl)-propane-1,2-dione CID_74038 CHEBI:173576 LLT7R6QD5B SCHEMBL11538258 CC(=O)C(=O)c1ccco1 CC=O)C=O)cccco5 InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 JXZJRYDTSDCGLO-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)C(C)=O;coc IMPPAT3_PHYID016274 CID_7948 3,5-Dimethylphenol 3,5-dimethylphenol CID_7948 CHEMBL191740 CHEBI:38572 ZINC000001699887 ONA760G0WA SCHEMBL28714 MolPort-001-791-604 Cc1cc(C)cc(c1)O CcccC)ccc6)O InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 TUAMRELNJMMDMT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID016275 CID_185226 N-Ethylpyrrole 1-ethyl-1h-pyrrole|1-ethylpyrrole|1h-pyrrole 1-ethyl- CID_185226 ZINC000001866964 SCHEMBL163557 MolPort-000-155-364 CCn1cccc1 CCncccc5 InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 VPUAYOJTHRDUTK-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 cn(C)c IMPPAT3_PHYID016276 CID_18898 Isomaltol lsomaltol|isomaltol CID_18898 ZINC000100878831 76NST80C38 SCHEMBL27812 CC(=O)c1occc1O CC=O)coccc5O InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3 HPIGCVXMBGOWTF-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cO;cC(C)=O;coc IMPPAT3_PHYID016277 CID_13010 2,3-Dimethylmaleic anhydride 2,3-dimethylmaleic anhydride|dimethylmaleic anhydride CID_13010 CHEMBL2270559 ZINC000008100878 6PP3N541QA SCHEMBL138955 MolPort-001-761-691 O=C1OC(=O)C(=C1C)C O=COC=O)C=C5C))C InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 MFGALGYVFGDXIX-UHFFFAOYSA-N CC1CCC(C)C1 OC1CCC(O)O1 O=C1C=CC(=O)O1 CC1=C(C)C(=O)OC1=O IMPPAT3_PHYID016278 CID_53426133 4-(2,3,6-Trimethylphenyl)but-3-en-2-one 4-(2,3,6-trimethylphenyl)-3-buten-2-one CID_53426133 CC(=O)C=Cc1c(C)ccc(c1C)C CC=O)C=CccC)cccc6C))C InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3 AHHGVKNOSDJAQN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC(C)=O IMPPAT3_PHYID016279 CID_13557 Propane, 2-(ethenyloxy)- isopropyl vinyl ether CID_13557 ZINC000002040180 SCHEMBL74757 MolPort-006-112-641 C=COC(C)C C=COCC)C InChI=1S/C5H10O/c1-4-6-5(2)3/h4-5H,1H2,2-3H3 GNUGVECARVKIPH-UHFFFAOYSA-N C=COC IMPPAT3_PHYID016280 CID_14508 5-Methyl-1H-pyrrole-2-carbaldehyde 5-methyl-1h-pyrrole-2-carboxaldehyde CID_14508 ZINC000001574403 SP16VW48RI SCHEMBL2818048 MolPort-001-780-581 Cc1ccc([nH]1)C=O Ccccc[nH]5)C=O InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3 LFWLUDLUCDRDAF-UHFFFAOYSA-N C1CCCC1 C1CCNC1 c1cc[nH]c1 c[nH]c;cC=O IMPPAT3_PHYID016281 CID_8160 2-Butoxyethyl acetate 2-butoxyethanol acetate CID_8160 CHEMBL2141776 ZINC000002041057 WK5367RE39 SCHEMBL22372 MolPort-003-925-105 CCCCOCCOC(=O)C CCCCOCCOC=O)C InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3 NQBXSWAWVZHKBZ-UHFFFAOYSA-N COC(C)=O;COC IMPPAT3_PHYID016282 CID_53940505 2,3,5-tri-O-methylarabinose 2,3,5-tri-o-methyl-arabinose CID_53940505 COC[C@H]([C@H]([C@@H](C=O)OC)OC)O COC[C@H][C@H][C@@H]C=O))OC)))OC)))O InChI=1S/C8H16O5/c1-11-5-6(10)8(13-3)7(4-9)12-2/h4,6-8,10H,5H2,1-3H3/t6-,7-,8-/m1/s1 IXLOVRRUGOPNHY-BWZBUEFSSA-N COC;CC=O;CO IMPPAT3_PHYID016283 CID_44259412 Tamarixin tamarixin CID_44259412 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)C(C([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))OC)))))))))CC[C@@H]6O))O))O InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18?,19?,22+/m1/s1 JXASPPWQHFOWPL-VZIAGGLWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID016284 CID_44259544 Rhamnocitrin 3-glucoside rhamnocitrin-3-glucoside CID_44259544 OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)C(C([C@@H]1O)O)O OC[C@H]O[C@H]Occoccc6=O))cO)ccc6)OC))))))))cccccc6))O))))))))CC[C@@H]6O))O))O InChI=1S/C22H22O11/c1-30-11-6-12(25)15-13(7-11)31-20(9-2-4-10(24)5-3-9)21(17(15)27)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18?,19?,22-/m1/s1 ULVBHEFDGPIWAT-RQMGYXQJSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID016285 CID_44259556 Rhamnocitrin 3-rhamnoside rhamnocitrin-3-rhamnoside CID_44259556 COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1ccc(cc1)O COcccO)ccc6)occc6=O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))cccccc6))O InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-12(29-2)8-14(15)31-20(21)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9?,16-,18?,19-,22-/m0/s1 SMGALHQWCQAJSC-PTCZFTINSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID016286 CID_129845809 1-Isoferulyl-3-pentacosanoyl glycerol Glycerol-1-isoferulyl-3-pentacosanoyl|1-isoferulyl-3-pentacosanoylglycerol|1-isoferulyl-3-pentacosanoyl glycerol CID_129845809 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC/C=C/c1ccc(c(c1)O)OC)O CCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCOC/C=C/cccccc6)O))OC)))))))))))O InChI=1S/C38H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-38(41)44-33-35(39)32-43-30-25-26-34-28-29-37(42-2)36(40)31-34/h25-26,28-29,31,35,39-40H,3-24,27,30,32-33H2,1-2H3/b26-25+ ZERTUMFMRHOKBO-OCEACIFDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cO;cOC;CO;COC(C)=O;COC IMPPAT3_PHYID016287 CID_101664513 Dehydrotrigallic acid dehydrotrigallic acid|Dehydrotrigallic acid CID_101664513 ZINC000013434463 OC(=O)c1cc(Oc2c(cc(c(c2O)O)O)C(=O)O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O OC=O)cccOcccccc6O))O))O)))C=O)O)))))ccc6Occcccc6O))O)))C=O)O)))))))O))O InChI=1S/C21H14O15/c22-8-1-5(19(29)30)2-10(12(8)24)35-18-7(21(33)34)4-11(14(26)16(18)28)36-17-6(20(31)32)3-9(23)13(25)15(17)27/h1-4,22-28H,(H,29,30)(H,31,32)(H,33,34) IOORXELYIIHLSI-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 C1CCC(OC2CCC(OC3CCCCC3)CC2)CC1 c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 cC(=O)O;cO;cOc IMPPAT3_PHYID016288 CID_66715317 trans-2-Hydroxy-methoxycinnamic acid trans-2-hydroxy-methoxycinnamic acid CID_66715317 SCHEMBL528919 OCOc1ccccc1/C=C/C(=O)O OCOcccccc6/C=C/C=O)O InChI=1S/C10H10O4/c11-7-14-9-4-2-1-3-8(9)5-6-10(12)13/h1-6,11H,7H2,(H,12,13)/b6-5+ PJOZFPXZVCODBX-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOCO;c/C=C/C(=O)O IMPPAT3_PHYID016289 CID_53704224 Hentriacontan-7-ol hentriacontan-7-ol CID_53704224 CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))))O InChI=1S/C31H64O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-8-6-4-2/h31-32H,3-30H2,1-2H3 BWACLLYTPDGGBG-UHFFFAOYSA-N CO IMPPAT3_PHYID016290 CID_44258657 Tamadone tamadone|Tamadone CID_44258657 ZINC000014436607 COc1c(OC)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O COccOC))cOC))ccc6O))c=O)cco6)cccccc6O)))O InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(9-5-4-8(19)6-10(9)20)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 HAJJOCMWAKZDQM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID016291 CID_15345466 Tamaridone tamaridone|Tamaridone CID_15345466 ZINC000014644377 COc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O COcccccc6)O))ccc=O)cco6)cccc6O))OC)))O InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 UHYVAPYNGGLLQO-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID016292 CID_71350465 12-Hentriacontanol hentriacontan-12-ol CID_71350465 CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)O CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))O InChI=1S/C31H64O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-31(32)29-27-25-23-21-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 JWCYAXPQYDKVQD-UHFFFAOYSA-N CO IMPPAT3_PHYID016293 CID_5281045 Pyrethrin I pyrethrin i|Pyrethrin I CID_5281045 CHEBI:27815 ZINC000004632605 T018I9EQOL SCHEMBL26537 C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C C=C/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 ROVGZAWFACYCSP-VUMXUWRFSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C=C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;CC(C)=CC IMPPAT3_PHYID016294 CID_5281547 Cinerin I cinerin i CID_5281547 CHEBI:3706 ZINC000004652360 3LA34LQ1VC SCHEMBL118717 C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C C/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 FMTFEIJHMMQUJI-DFKXKMKHSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;CC(C)=CC IMPPAT3_PHYID016295 CID_5281548 Cinerin II cinerin ii|cinerin iis CID_5281548 CHEBI:3707 ZINC000004098373 J204A0Y0JG SCHEMBL119970 C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C C/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))\C InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 SHCRDCOTRILILT-WOBDGSLYSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;COC(=O)/C(C)=C/C IMPPAT3_PHYID016296 CHEMSPIDER_4521837 Jasmolin 1 Jasmolin 1 CC/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C CC/C=C/CC=CC)CCC5=O)))OC=O)CCC3C)C))C=CC)C InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+ NZKIRHFOLVYKFT-CMDGGOBGSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C/C=C/C;CC1=C(C)C(=O)CC1;COC(C)=O;CC=C(C)C IMPPAT3_PHYID016297 CID_12304690 Jasmolin II jasmolin ii|jasmolin iis|Jasmolin II CID_12304690 CHEBI:39114 ZINC000030731493 A0S961SVRW SCHEMBL116603 CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C CC/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))\C InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 WKNSDDMJXANVMK-XIGJTORUSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;COC(=O)/C(C)=C/C IMPPAT3_PHYID016298 CID_5281555 Pyrethrin II pyrethrin ii|Pyrethrin II CID_5281555 CHEMBL2270705 CHEBI:27474 ZINC000003875842 5N9245585U SCHEMBL119632 C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C C=C/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))\C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 VJFUPGQZSXIULQ-XIGJTORUSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C=C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;COC(=O)/C(C)=C/C IMPPAT3_PHYID016299 CID_5281496 Pyrethrosin pyrethrosin|Pyrethrosin CID_5281496 CHEMBL517337 CHEBI:8661 ZINC000004098172 Z13OX0769A SCHEMBL5188143 CC(=O)O[C@@H]1/C=C(\C)/CC[C@@H]2[C@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2 CC=O)O[C@@H]/C=C\C)/CC[C@@H][C@]C[C@H][C@H]%10C=C)C=O)O5))))))C)O3 InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1 JJMLQAVFDJXJAL-AWZCNKNJSA-N CC1CC2CC3CC3CCCCCC2C1C CC1C(O)OC2CC3OC3CCCCCC21 C=C1C(=O)OC2CC3OC3CCC=CCC12 CC(=O)OC;C/C(=C\C)C;C[C@H]1O[C@]1(C)C;C=C1CCOC1=O IMPPAT3_PHYID016300 CID_21592279 Dihydro-beta-cyclopyrethrosin dihydro-beta-cyclopyrethrosin CID_21592279 CHEMBL463059 ZINC000040866382 CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)[C@@H]2C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C CC=O)O[C@H][C@H][C@@H]OC=O)[C@@H]5C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C InChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11-13(9(2)16(20)22-11)15(14(8)17)21-10(3)18/h9,11-15,19H,1,5-7H2,2-4H3/t9-,11+,12-,13-,14-,15+,17+/m1/s1 QBVSABVMVPCSEJ-JWKUIGNISA-N CC1CC2CC3CCCC(C)C3CC2C1 CC1CCCC2CC3OC(O)CC3CC12 C=C1CCCC2CC3OC(=O)CC3CC12 CC(=O)OC;COC(=O)C;C=C(C)C;CO IMPPAT3_PHYID016301 CID_14466151 tatridin A tatridin a CID_14466151 CHEMBL1087406 ZINC000100780883 C/C/1=C\[C@@H](O)[C@H]2[C@H](/C=C(/[C@H](CC1)O)\C)OC(=O)C2=C C/C=C\[C@@H]O)[C@H][C@H]/C=C/[C@H]CC\%10))O))\C)))OC=O)C5=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13-,14-/m0/s1 YMNZWKHEJQGPIA-OBQKTHCVSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2C=CCCCC=CCC12 C/C(=C\C)C;CO;C=C1CCOC1=O IMPPAT3_PHYID016302 CID_14191260 tatridin B tatridin b|Tatridin B CID_14191260 CHEMBL191412 CHEBI:73239 ZINC000005480234 C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C C/C=C\[C@@H]O)[C@H][C@H]CC=C)[C@@H]CC\%10))O))))OC=O)C5=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1 KNEQPJSDSYNUHP-RFPYWGSLSA-N CC1CCCCCCC2C(C1)CC(C)C2C CC1CCCCCCC2C(C1)OC(O)C2C C=C1CCCC=CCC2C(=C)C(=O)OC2C1 C/C(=C\C)C;CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID016303 CAS_22553-66-8 Beta-cyclopyrethrosin beta-cyclopyrethrosin CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C CC=O)O[C@H][C@H][C@@H]OC=O)C5=C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11-13(9(2)16(20)22-11)15(14(8)17)21-10(3)18/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13+,14+,15-,17-/m0/s1 IGJIZPZJCAPPBP-YQCBVSTRSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 CC(=O)OC;C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID016304 CAS_34226-88-5 Chrysanolide chrysanolide CC(=O)O[C@@H]1/C=C(\C)/CCC(=O)C(=C)C[C@H]2[C@H]1C(=C)C(=O)O2 CC=O)O[C@@H]/C=C\C)/CCC=O)C=C)C[C@H][C@H]%10C=C)C=O)O5 InChI=1S/C17H20O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h7,14-16H,2-3,5-6,8H2,1,4H3/b9-7+/t14-,15+,16+/m1/s1 PWCPLQYPMUQINQ-HHMSCZKGSA-N CC1CCCCCC2C(CC1C)CC(C)C2C CC1CC2OC(O)C(C)C2CCCCCC1O C=C1CC2OC(=O)C(=C)C2CC=CCCC1=O CC(=O)OC;C/C(=C\C)C;C=C(C)C(=O)C;C=C1CCOC1=O IMPPAT3_PHYID016305 CAS_34226-89-6 Chrysanin chrysanin C/C=C(\C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)/C C/C=C\C=O)O[C@H][C@H][C@@H]OC=O)C5=C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C))))))))/C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15+,16+,17-,20-/m0/s1 CCJPWAPOFONQQT-KMJRVMNLSA-N CC1CC2CC3CCCC(C)C3CC2C1C CC1CCCC2CC3OC(O)C(C)C3CC12 C=C1CCCC2CC3OC(=O)C(=C)C3CC12 C/C=C(/C)C(=O)OC;C=C1CCOC1=O;C=C(C)C;CO IMPPAT3_PHYID016306 CID_12314791 Pyrethric acid pyrethric-acid CID_12314791 ZINC000033843871 SCHEMBL4418987 COC(=O)/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)O)/C COC=O)/C=C/[C@@H][C@H]C3C)C))C=O)O)))))/C InChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+/t7-,8+/m1/s1 UIWNHGWOYRFCSF-KTERXBQFSA-N C1CC1 C1CC1 C1CC1 COC(=O)/C(C)=C/C;CC(=O)O IMPPAT3_PHYID016307 CID_12304687 Jasmolin I jasmolin i CID_12304687 CHEBI:39113 ZINC000030731489 E11IV49HVI SCHEMBL14208324 CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C CC/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 NZKIRHFOLVYKFT-VUMXUWRFSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C/C=C\C;CC1=C(C)C(=O)CC1;COC(C)=O;CC(C)=CC IMPPAT3_PHYID016308 CID_6433154 [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate pyrethrin iis CID_6433154 ZINC000003875839 C=C/C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C C=C/C=C/CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))C=CC)C InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+/t16-,18+,19+/m1/s1 ROVGZAWFACYCSP-WIURDZCKSA-N CC1CCC(CC(C)C2CC2)C1 OC1CCC(OC(O)C2CC2)C1 O=C1C=CC(OC(=O)C2CC2)C1 C=C/C=C/C;CC1=C(C)C(=O)CC1;COC(C)=O;CC(C)=CC IMPPAT3_PHYID016309 CID_2743 Chrysanthemic acid chrysanthemic acid CID_2743 CHEMBL1437285 CHEBI:3680 SCHEMBL62874 MolPort-001-785-569 CC(=CC1C(C1(C)C)C(=O)O)C CC=CCCC3C)C))C=O)O)))))C InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12) XLOPRKKSAJMMEW-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CC=C(C)C;CC(=O)O IMPPAT3_PHYID016310 CID_101677436 Ketopelenolide b ketopelenolide b|Ketopelenolide B CID_101677436 C/C/1=C/CC(=O)[C@H](C)C[C@@H]2[C@H](CC1)[C@@H](C)C(=O)O2 C/C=C/CC=O)[C@H]C)C[C@@H][C@H]CC\%10))[C@@H]C)C=O)O5 InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-12,14H,4,6-8H2,1-3H3/b9-5-/t10-,11-,12-,14-/m1/s1 KLZWSNKEPLKAOS-DLKSVJEFSA-N CC1CCCCCC2CC(C)CC2CC1 OC1CCCCCC2CC(O)OC2CC1 O=C1CC=CCCC2CC(=O)OC2CC1 C/C=C(/C)C;CC(=O)C;COC(=O)C IMPPAT3_PHYID016311 CID_16944 4-Decyne 4-decyne|4-Decyne CID_16944 ZINC000002038665 SCHEMBL55883 CCCCCC#CCCC CCCCCC#CCCC InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-7,9H2,1-2H3 KVUNBQMRRNMQIZ-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID016312 CID_53643885 2-Methylocta-2,4,6-triene 2-methyloctatriene-2,4,6 CID_53643885 CC=CC=CC=C(C)C CC=CC=CC=CC)C InChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h4-8H,1-3H3 AHXXJOUHGBPWGW-UHFFFAOYSA-N CC=CC=CC=C(C)C IMPPAT3_PHYID016313 CID_110801 Bornyl valerate bornyl pentanoate CID_110801 CHEMBL2253147 SCHEMBL1171684 CCCCC(=O)OC1CC2C(C1(C)CC2)(C)C CCCCC=O)OCCCCC5C)CC5)))C)C InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3 ILUAVCBOWYHFAI-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O IMPPAT3_PHYID016314 CID_102328535 9-epi-Pectachol B pectachol b, 9-epi CID_102328535 COc1cc2ccc(=O)oc2c(c1OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)OC COcccccc=O)oc6cc%10OC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))OC InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3/t17-,19-,20-,26+/m0/s1 QISGCNZPAGFKFT-USVZDYLCSA-N CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1 CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1 C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1 cOC;c=O;coc;C=C(C)C;CO IMPPAT3_PHYID016315 CID_20055042 Tanacetin tanacetin CID_20055042 CHEBI:173151 ZINC000197875605 3JZ8COC2DK O=C1O[C@H]2[C@H](C1=C)CC[C@@]1([C@]2(O)C(=C)CC[C@H]1O)C O=CO[C@H][C@H]C5=C))CC[C@@][C@]6O)C=C)CC[C@H]6O))))))C InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1 CFUWPZZLCJXNSQ-XXUMUBMXSA-N CC1CC2C(CCC3CCCC(C)C32)C1C CC1CCCC2CCC3C(C)C(O)OC3C12 C=C1C(=O)OC2C1CCC1CCCC(=C)C12 C=C1CCOC1=O;CO;C=C(C)C IMPPAT3_PHYID016316 CID_14219461 Tanaparthin-alpha-peroxide tanaparthin-alpha-peroxide CID_14219461 C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@]13[C@@H]2[C@@](C)(OO1)C=C3)(C)O C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)OO5))C=C5)))))C)O InChI=1S/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14+,15-/m0/s1 ZTOKBJPHHAIUKE-ABVBFRSVSA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 C=C1CCOC1=O;COOC;CC=CC;CO IMPPAT3_PHYID016317 CID_14219460 Tanaparthin-beta-peroxide tanaparthin-beta-peroxide CID_14219460 C=C1C(=O)OC2C1CCC(C13C2C(C)(OO1)C=C3)(C)O C=CC=O)OCC5CCCCC7CC)OO5))C=C5)))))C)O InChI=1S/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3 ZTOKBJPHHAIUKE-UHFFFAOYSA-N CC1CC2C(CCCC34CCC(CC3)C24)C1C CC1C(O)OC2C1CCCC13CCC(OO1)C23 C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 C=C1CCOC1=O;COOC;CC=CC;CO IMPPAT3_PHYID016318 CID_10356188 secotanapartholide A tanapartholide a, seco CID_10356188 CHEMBL446076 ZINC000003914357 SCHEMBL6365420 CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@@]1(C)O CC=O)CC[C@H]C=C)C=O)O[C@@H]5[C@@H]C=O)C=C[C@@]5C)O InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1 RTOGTHJTQOMSQZ-GZCFXPHUSA-N CC1CC(C2CCCC2C)CC1C CC1CC(C2CCCC2O)OC1O C=C1CC(C2CC=CC2=O)OC1=O CC(C)=O;C=C1CCOC1=O;O=C1C=CCC1;CO IMPPAT3_PHYID016319 CID_10265551 secotanapartholide B tanapartholide b, seco CID_10265551 CHEMBL513501 ZINC000038438938 CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@]1(C)O CC=O)CC[C@H]C=C)C=O)O[C@@H]5[C@@H]C=O)C=C[C@]5C)O InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15-/m0/s1 RTOGTHJTQOMSQZ-NHULGOKLSA-N CC1CC(C2CCCC2C)CC1C CC1CC(C2CCCC2O)OC1O C=C1CC(C2CC=CC2=O)OC1=O CC(C)=O;C=C1CCOC1=O;O=C1C=CCC1;CO IMPPAT3_PHYID016320 CID_10043097 5,6-Dihydroxy-3,7,4'-trimethoxyflavone tanetin CID_10043097 ZINC000059769461 SCHEMBL1683355 COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O))O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-18(24-3)16(21)13-11(25-17)8-12(23-2)14(19)15(13)20/h4-8,19-20H,1-3H3 OIQSGZWRLLAFNQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID016321 CID_10106765 Tamirin tamirin CID_10106765 CHEMBL363460 ZINC000028460987 C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C C/C=C\[C@@H]O)[C@H][C@H]CC=C)C=O)CC\%10)))))OC=O)C5=C InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13+,14+/m1/s1 VHFDUPDINCLGLT-PMDFWAKSSA-N CC1CCCCCC2C(CC1C)CC(C)C2C CC1CC2OC(O)C(C)C2CCCCCC1O C=C1CC2OC(=O)C(=C)C2CC=CCCC1=O C/C(=C\C)C;CO;C=C(C)C(=O)C;C=C1CCOC1=O IMPPAT3_PHYID016322 CID_101286204 [(8Z)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate tanacin CID_101286204 C/C=C(/C(=O)OC1/C=C(/C)\CCC2C(CC3C1C(=C)C(=O)O3)(C)O2)\C C/C=C/C=O)OC/C=C/C)\CCCCCCC%10C=C)C=O)O5))))))C)O3))))))))))\C InChI=1S/C20H26O5/c1-6-12(3)18(21)23-14-9-11(2)7-8-16-20(5,25-16)10-15-17(14)13(4)19(22)24-15/h6,9,14-17H,4,7-8,10H2,1-3,5H3/b11-9-,12-6+ DTOFRQNTRKNUMY-AFUQHQPYSA-N CC1CC2CC3CC3CCCCCC2C1C CC1C(O)OC2CC3OC3CCCCCC21 C=C1C(=O)OC2CC3OC3CCC=CCC12 C/C=C(\C)C(=O)OC;C/C=C(/C)C;CC1OC1(C)C;C=C1CCOC1=O IMPPAT3_PHYID016323 CID_131752036 Tanavulgarol tanavulgarol|Tanavulgarol CID_131752036 CHEBI:173717 CC(=CC(=O)CC1(C)C2CC(C(C1C2)C)O)C CC=CC=O)CCC)CCCCC6C6))C))O))))))))C InChI=1S/C15H24O2/c1-9(2)5-12(16)8-15(4)11-6-13(15)10(3)14(17)7-11/h5,10-11,13-14,17H,6-8H2,1-4H3 TZZOUTYFTVJIFX-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CC(=O)C=C(C)C;CO IMPPAT3_PHYID016324 CID_73809947 Vulgarone A vulgarones a CID_73809947 CHEBI:167999 CC1=CC2C3C(=O)C1C3(C)CCCC2(C)C CC=CCCC=O)C6C4C)CCCC9C)C InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3 KKQDNHZABGRCAS-UHFFFAOYSA-N CC1C2CCC3CCCCC2C31 OC1C2CCC3CCCCC2C31 O=C1C2C=CC3CCCCC2C13 CC=C(C)C;CC(=O)C IMPPAT3_PHYID016325 CID_13918461 Armexifolin 1-epi-ludovicin c CID_13918461 CHEBI:174461 C=C1C(=O)OC2C1CCC1(C2=C(C)C(=O)CC1O)C C=CC=O)OCC5CCCC6=CC)C=O)CC6O))))))C InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3 QPXLDBMZJNDASA-UHFFFAOYSA-N CC1CCC2CCC3C(C)C(C)CC3C2C1 CC1C(O)OC2C3CC(O)CCC3CCC12 C=C1C(=O)OC2C3=CC(=O)CCC3CCC12 C=C1CCOC1=O;CC(=O)C(C)=C(C)C;CO IMPPAT3_PHYID016326 CID_13944257 Armefolin armefolin CID_13944257 ZINC000238774243 O[C@@H]1C[C@@H](O)[C@]2(C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C O[C@@H]C[C@@H]O)[C@]C=C6C))[C@H]OC=O)C=C)[C@@H]5CC9))))))))C InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3/t9-,10+,11+,13-,15-/m0/s1 VRHFGDDYTIJYIX-JRUNUNTISA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C3=CCCCC3CCC12 CO;CC(=C(C)C)C;C=C1CCOC1=O IMPPAT3_PHYID016327 CID_25171947 1beta-hydroxy arbusculin A 1β-hydroxy-arbusculin a CID_25171947 CHEBI:66024 ZINC000085508516 C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CC[C@H]1O)C C=CC=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)CC[C@H]6O))))))C InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1 LVABKRFKENTQBT-SYPGZIFDSA-N CC1CC2C3CCCCC3CCC2C1C CC1C(O)OC2C3CCCCC3CCC12 C=C1C(=O)OC2C1CCC1CCCCC12 C=C1CCOC1=O;CO IMPPAT3_PHYID016328 CID_5458902 Tanacetol B tanacetol b CID_5458902 CHEBI:171712 ZVR767631F CC(=O)O[C@H]1/C=C(\C)/CC[C@H](C[C@@H](C(=C)C1)O)C(O)(C)C CC=O)O[C@H]/C=C\C)/CC[C@H]C[C@@H]C=C)C%10))O)))CO)C)C InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1 WAGDOKQHNWIHJF-UHITTWDOSA-N CC1CCCCCCCCC1 CC1CCCCCCCCC1 C=C1CCC=CCCCCC1 CC(=O)OC;C/C(=C\C)C;C=C(C)C;CO IMPPAT3_PHYID016329 CID_131750952 Taraxacoside taraxacoside CID_131750952 CHEBI:168895 OCC1OC(OC2COC(=O)C2)C(C(C1OC(=O)Cc1ccc(cc1)O)O)O OCCOCOCCOC=O)C5))))))CCC6OC=O)Ccccccc6))O)))))))))O))O InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2 ZNBBYALXAQXHJE-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCC(CC2CCC(C)C2)CC1 OC1CC(OC2CCC(OC(O)CC3CCCCC3)CO2)CO1 O=C1CC(OC2CCC(OC(=O)Cc3ccccc3)CO2)CO1 CO;COC(OC)C;COC(=O)C;COC(C)=O;cO IMPPAT3_PHYID016330 CID_42608290 (+)-Taraxerol 14-taraxeren-3beta-ol CID_42608290 O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22-,23-,24+,27+,28+,29+,30-/m1/s1 GGGUGZHBAOMSFJ-KPYRJEJNSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C IMPPAT3_PHYID016331 CID_5241825 Taraxacin taraxacin CID_5241825 CHEMBL449951 SCHEMBL456260 CC1=C2C=C3C(=CC(=O)C3=C(CC2OC1=O)C)C CC=CC=CC=CC=O)C5=CCC%10OC%13=O)))))C)))))C InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3 BAHMQESJBKGPTE-UHFFFAOYSA-N CC1CC2CCC3C(C)CCC3CC2C1 OC1CC2CC3CCC(O)C3CCC2O1 O=C1C=C2C=C3C=CC(=O)C3=CCC2O1 CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12 IMPPAT3_PHYID016332 CID_10970376 Corymbosin corymbosin|5-hydroxy-7,3',4'-5'-tetramethoxyflavone (corymbosin)|5-hydroxy-7,3',4'-5'-tetramethoxyflavone (corymbosin) CID_10970376 CHEMBL511257 ZINC000014644743 SCHEMBL1976826 MolPort-046-153-728 COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1)OC)OC COcccO)ccc6)occc6=O)))cccOC))ccc6)OC)))OC InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3 FLCVGMVLNHYJAW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016333 CID_5281829 Taxine A taxine a CID_5281829 CHEMBL1983334 CHEBI:9417 ZINC000004098807 ORV5NB1NST CC(=O)O[C@H]1/C=C/2\C[C@@](C)([C@H](C[C@@H]2OC(=O)[C@@H]([C@H](c2ccccc2)N(C)C)O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O CC=O)O[C@H]/C=C\C[C@@]C)[C@H]C[C@@H]\6OC=O)[C@@H][C@H]cccccc6))))))NC)C)))O))))))O))C=O)[C@@H]C=C[C@H]C[C@@H]%12C6C)C))))OC=O)C))))C)))O InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 KOTXAHKUCAQPQA-MCBQMXOVSA-N CC(CCC1CCCCC1)CC1CCC2CC1CCC1CCCC(C1)CC2C OC(CCC1CCCCC1)OC1CCC2CC1CCC1CCCC(C1)CC2O O=C(CCc1ccccc1)OC1CCC2CC1=CCC1CCC=C(CC2=O)C1 CC(=O)OC;C/C(=C\C)C;COC(C)=O;CN(C)C;CO;CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID016334 CID_121443 Taxine B taxine b CID_121443 O=C(CC(c1ccccc1)N(C)C)OC1CCC2(C(C1=C)C(O)C1(O)CC(=O)C(=C(C(C2O)OC(=O)C)C1(C)C)C)C O=CCCcccccc6))))))NC)C))))OCCCCCC6=C))CO)CO)CC=O)C=CCC%10O))OC=O)C))))C6C)C)))C)))))))C InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3 XMZFIBDTPOUHMW-UHFFFAOYSA-N CC1CC2CCC3CCC(CC(C)CCC4CCCCC4)C(C)C3CC(C1)C2 CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CC(O)CC(C3)CC21 C=C1C(OC(=O)CCc2ccccc2)CCC2CCC3=CC(=O)CC(C3)CC12 COC(C)=O;CO;CN(C)C;C=C(C)C;CC(=O)C(C)=C(C)C IMPPAT3_PHYID016335 CID_16061205 Eschscholtzxanthone eschscholtzxanthone CID_16061205 ZINC000102192049 SCHEMBL983166 C/C(=C\C=C\C(=C\C=C\1/C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/1\C(=CC(=O)CC1(C)C)C)/C)/C C/C=C\C=C\C=C\C=C/C=C[C@H]CC/6C)C)))O)))C)))))\C)))))/C=C/C=C/C=C/C=C/C=C/C=C\C=CC=O)CC\6C)C)))))C)))))/C)))))/C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,41H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+/t35-/m1/s1 GDALYDGIVMUXTI-AKBIDAKBSA-N CC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1 OC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1 O=C1C=CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=C2C=CCCC2)CC1 CC(=CC)/C(=C\C=C(C)\C=C\C=C(C)\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1\CCC(=O)C=C1C)C;CO IMPPAT3_PHYID016336 CID_9841162 Isotaxiresinol isotaxiresinol|Isotaxiresinol CID_9841162 CHEMBL1668111 CHEBI:70194 ZINC000014435203 SCHEMBL13475141 MolPort-005-945-644 OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)O)O)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)O))O))))))))O InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1 GQLVRVYXAHDDLB-PJFSTRORSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 c1ccc(C2CCCc3ccccc32)cc1 CO;cOC;cO IMPPAT3_PHYID016337 CID_10054413 Taxinine taxinine CID_10054413 CHEMBL309787 ZINC000101252741 B7554596HX CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 CC=O)O[C@H][C@@H]C=C)[C@H]CC[C@@]6C)[C@@H]OC=O)C)))[C@@H]C=CC=O)C[C@@H]%14C6C)C)))))C)))OC=O)C))))))))OC=O)/C=C/cccccc6 InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1 BAYHEZUZRPMUDM-RZHPVIQDSA-N CC1CC2CCC3CCC(CC(C)CCC4CCCCC4)C(C)C3CC(C1)C2 CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CC(O)CC(C3)CC21 C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3=CC(=O)CC(C3)CC12 CC(=O)OC;C=C(C)C;CC(=O)C(C)=C(C)C;c/C=C/C(=O)OC IMPPAT3_PHYID016338 CID_101997932 Teixidol teixidol CID_101997932 CC(=O)O[C@H]1C[C@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)CC1)C)OC(=O)C)C(O)(C)C CC=O)O[C@H]C[C@]C=C5C))[C@@H]OC=O)C)))[C@@H][C@][C@H][C@@H]7OC=O)C))))C=C)[C@@H]O)CC6)))))C))OC=O)C))))))CO)C)C InChI=1S/C28H40O10/c1-13-19(33)10-11-27(9)22(13)24(37-17(5)31)28(26(7,8)34)12-20(35-15(3)29)14(2)21(28)23(36-16(4)30)25(27)38-18(6)32/h19-20,22-25,33-34H,1,10-12H2,2-9H3/t19-,20-,22-,23+,24-,25-,27+,28+/m0/s1 GIBDQJXCQKGHJG-IGPWBEFCSA-N CC1CCCC2CCC3CCCC3CC12 CC1CCCC2CCC3CCCC3CC12 C=C1CCCC2CCC3=CCCC3CC12 CC(=O)OC;CO;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID016339 CID_90479391 Taxicatin taxicatin CID_90479391 ZINC000038213972 B34E0338PZ OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccOC))ccc6)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O8/c1-19-7-3-8(20-2)5-9(4-7)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 JDTIMXKVYWJWHE-RKQHYHRCSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID016340 CID_72506 (-)-alpha-Conidendrin conidendrin CID_72506 ZINC000001628618 SCHEMBL13505892 COc1cc2C[C@H]3C(=O)OC[C@H]3[C@@H](c2cc1O)c1ccc(c(c1)OC)O COcccC[C@H]C=O)OC[C@H]5[C@@H]c9cc%13O))))cccccc6)OC)))O InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1 CAYMSCGTKZIVTN-PJIJBLCYSA-N CC1CCC2C1CC1CCCCC1C2C1CCCCC1 OC1OCC2C1CC1CCCCC1C2C1CCCCC1 O=C1OCC2C1Cc1ccccc1C2c1ccccc1 cOC;COC(=O)C;cO IMPPAT3_PHYID016341 CID_14466616 1-Hydroxybaccatin I 1-beta-hydroxybaccatin i|1beta-hydroxybaccatin i CID_14466616 CHEMBL420772 ZINC000026467328 SCHEMBL43784 MolPort-039-338-182 CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO3))[C@@H]OC=O)C)))C[C@@H][C@]6[C@H][C@@H]C=C%14C))C%12C)C)))OC=O)C))))OC=O)C))))C))OC=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1 LUTPIRPNUNHFEV-MBMCFSISSA-N C1CC2CCC3CCCC4(CC4)C3CC(C1)C2 C1CC2CCC3CCCC4(CO4)C3CC(C1)C2 C1=C2CCC3CCCC4(CO4)C3CC(CC1)C2 CC(=O)OC;CO;C[C@]1(C)CO1;CC(=C(C)C)C IMPPAT3_PHYID016342 CID_154272 10-Deacetylbaccatin III 10-deacetylbaccatine iii|10-deacetyl baccatin 3|10-deacetylbaccatin iii CID_154272 CHEMBL393912 CHEBI:18193 ZINC000004102178 4K6EWW2Z45 SCHEMBL33495 MolPort-002-518-397 CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]O)C[C@H]O)C=CC6C)C))[C@H]C%10=O))O)))C)))))))C))O InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 YWLXLRUDGLRYDR-ZHPRIASZSA-N CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)C1CCCCC1 OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12 O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1 CC(=O)OC;CC(=O)C;CO;COC;cC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID016343 CID_24721591 [(1R,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 10-deacetylcephalomannine|10-deacetyl cephalomannine CID_24721591 C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)\C C/C=C/C=O)N[C@H][C@H]C=O)O[C@H]C[C@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))O)))C))O))))))OC=O)C)))))))))))O))cccccc6)))))))))\C InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43-/m0/s1 ADDGUHVEJPNWQZ-FMHZEHHGSA-N CC(CCC1CCCCC1)CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2 OC(CCC1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 C/C=C(\C)C(=O)NC;COC(C)=O;CO;cC(=O)OC;COC;CC(=O)C;CC(=C(C)C)C;CC(=O)OC IMPPAT3_PHYID016344 CID_155831 10-Deacetyltaxol 10-deacetyltaxol CID_155831 CHEMBL302324 ZINC000094303247 B77R96LJLK SCHEMBL13043169 MolPort-035-705-503 CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]O)C[C@H]OC=O)[C@@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))O))))C=CC6C)C))[C@H]C%10=O))O)))C)))))))C))O InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 TYLVGQKNNUHXIP-MHHARFCSSA-N CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1 OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 CC(=O)OC;COC;cC(=O)OC;CO;COC(C)=O;cC(=O)NC;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID016345 CID_5318151 19-Hydroxybaccatin III 19-hydroxybaccatin iii CID_5318151 CHEMBL447792 ZINC000044306213 MolPort-035-705-797 OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)O)[C@H](C1=O)OC(=O)C)(C)C)O)(CO3)OC(=O)C OC[C@@][C@@H]O)C[C@@H][C@][C@H]6[C@H]OC=O)cccccc6))))))))[C@]CC=CC)[C@H]C6)O)))[C@H]C%12=O))OC=O)C)))))C)C))O))))CO4))OC=O)C InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 SYDMVWLQJZBPIU-VHLOTGQHSA-N CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)C1CCCCC1 OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12 O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1 CO;CC(=O)OC;COC;cC(=O)OC;CC(=C(C)C)C;CC(=O)C IMPPAT3_PHYID016346 CID_44316906 2alpha-Deacetyltaxinine 2-desacetyltaxinine j CID_44316906 CHEMBL311778 ZINC000150600172 CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@@H]([C@H]2O)C1(C)C)OC(=O)C)C CC=O)O[C@H]C[C@H]OC=O)/C=C/cccccc6))))))))))C=C)[C@@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)C)))C=C[C@H]C[C@@H][C@H]%10O))C6C)C))))OC=O)C))))C InChI=1S/C37H46O11/c1-19-28(48-30(42)16-15-25-13-11-10-12-14-25)18-29(45-22(4)39)37(9)31(19)33(43)26-17-27(44-21(3)38)20(2)32(36(26,7)8)34(46-23(5)40)35(37)47-24(6)41/h10-16,26-29,31,33-35,43H,1,17-18H2,2-9H3/b16-15+/t26-,27-,28-,29-,31-,33+,34+,35-,37+/m0/s1 DACUFYMHAPJQQB-VUPYCHFMSA-N CC(CCC1CCCCC1)CC1CCC2CCC3CCCC(C3)CC2C1C CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CCCC(C3)CC21 C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3=CCCC(C3)CC12 CC(=O)OC;c/C=C/C(=O)OC;C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID016347 CID_76330776 Taxusabietane A 3-oxocryptojaponol CID_76330776 CHEMBL2282012 ZINC000014774392 COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C COccO)cccc6CC)C))))C=O)C[C@@H][C@]6C)CCC=O)C6C)C InChI=1S/C21H28O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15,24H,7-8,10H2,1-6H3/t15-,21-/m0/s1 YUGJHEXCGCZVTH-BTYIYWSLSA-N CC1CCC2C(C1)CC(C)C1CCCCC12 OC1CCC2C(C1)CC(O)C1CCCCC12 O=C1CCC2c3ccccc3C(=O)CC2C1 cOC;cO;cC(=O)C;CC(=O)C IMPPAT3_PHYID016348 CID_21578947 5-Acetylbrevifoliol 5-acetylbrevifoliol CID_21578947 CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)OC(=O)C)C(O)(C)C)O CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))OC=O)C)))))))))CO)C)C))))O InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-24(37)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(41-20(4)35)14-25(17)40-19(3)34/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 NQHFDIWTHYEYGL-USPMZCCWSA-N CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 C=C(C)C;CC(=O)OC;cC(=O)OC;CO;CC(=C(C)C)C IMPPAT3_PHYID016349 CID_15275710 Baccatin IV baccatin iv CID_15275710 ZINC000067911565 MolPort-005-945-407 CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8[C@H][C@@H]C=C%16C))C%14C)C)))OC=O)C))))OC=O)C))))C))OC=O)C))))))))OC=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23+,25+,26-,27-,28-,30+,31-,32+/m0/s1 CCJGGIKEFAWREN-WBPIOOJSSA-N C1CC2CCC3CCC4CCC4C3CC(C1)C2 C1CC2CCC3CCC4OCC4C3CC(C1)C2 C1=C2CCC3CCC4OCC4C3CC(CC1)C2 CC(=O)OC;CO;COC;CC(=C(C)C)C IMPPAT3_PHYID016350 CAS_134955-83-2 Brevifoliol brevifoliol CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(C)C)O CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))O)))))))CO)C)C))))O InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1 VWGCDYGRSUJYGJ-GPOPEEISSA-N CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 C=C(C)C;CC(=O)OC;CO;cC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID016351 CID_15226198 Taxagifin taxagifin|Taxagifin CID_15226198 CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@@]3([C@H]([C@H]2OC(=O)C)CC(=O)[C@@]1(C)OC3)C)O CC=O)O[C@H]C[C@H]OC=O)/C=C/cccccc6))))))))))C=C)[C@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)C)))[C@@][C@@][C@H][C@H]8OC=O)C))))CC=O)[C@@]6C)OC7))))))C))O InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30+,31+,32-,33-,34-,35+,36+,37-/m0/s1 FQCUWQFKTUBVLA-OTJQMRTISA-N CC(CCC1CCCCC1)CC1CCC2CCC3C4CCC3C(CC4C)CC2C1C CC1C(OC(O)CCC2CCCCC2)CCC2CCC3C4COC3C(O)CC4CC21 C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3C4OCC3C(CC4=O)CC12 CC(=O)OC;c/C=C/C(=O)OC;C=C(C)C;CC(=O)C;COC;CO IMPPAT3_PHYID016352 CID_101335609 Taxamairin C taxamairein c CID_101335609 COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@@]32CC[C@](OC3)(C1(C)C)O COccO)cccc6CC)C))))C=O)C[C@@H][C@]6CC[C@]OC6))C6C)C))O InChI=1S/C21H28O5/c1-11(2)12-8-13-14(22)9-15-19(3,4)21(24)7-6-20(15,10-26-21)16(13)17(23)18(12)25-5/h8,11,15,23-24H,6-7,9-10H2,1-5H3/t15-,20+,21-/m0/s1 SUDWEJIYLMEIED-RVHYNSKXSA-N CC1CC2CC3CCC2(CC3)C2CCCCC12 OC1CC2CC3CCC2(CO3)C2CCCCC12 O=C1CC2CC3CCC2(CO3)c2ccccc21 cOC;cO;cC(=O)C;CO[C@@](O)(C)C IMPPAT3_PHYID016353 CID_10383 3,5-Dimethoxyphenol 3,5-dimethoxyphenol CID_10383 CHEMBL462989 CHEBI:88715 ZINC000000388212 23UXW8136A SCHEMBL233829 MolPort-001-759-187 COc1cc(OC)cc(c1)O COcccOC))ccc6)O InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 XQDNFAMOIPNVES-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID016354 CID_44593344 2',7-Diacetyltaxol 2',7-diacetyl taxol CID_44593344 CHEMBL443371 ZINC000169357893 SCHEMBL20143821 CC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C CC=O)O[C@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))C=O)O[C@H]C[C@@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))OC=O)C)))))C))OC=O)C))))))))OC=O)C InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42,44,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,44-,49+,50-,51+/m0/s1 WQUSBTYBTBXULJ-YUHJQDCISA-N CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1 OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1 O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 CC(=O)OC;cC(=O)NC;COC(C)=O;CO;cC(=O)OC;COC;CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID016355 CID_5319881 Taxchinin A taxchinin a CID_5319881 CHEMBL434246 ZINC000027311621 CC(=O)O[C@H]1C[C@H](O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O CC=O)O[C@H]C[C@H]O)C=C)[C@@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5[C@H]%10OC=O)C))))CO)C)C))))O InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33-/m0/s1 VETCXRGMQJYOHM-JGYXPHOZSA-N CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 CC(=O)OC;CO;C=C(C)C;cC(=O)OC;CC(=C(C)C)C IMPPAT3_PHYID016356 CID_10439805 13-Acetyl-13-decinnamoyltaxchinin B 13-acetyl-13-decinnamoyltaxchinin b CID_10439805 ZINC000161412870 CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C CC=O)O[C@H]C[C@@]C=C5C))[C@@H]OC=O)cccccc6))))))))[C@@H][C@][C@H][C@@H]7OC=O)C))))[C@@]CO[C@@H]4C[C@@H]8OC=O)C))))))))OC=O)C)))))C))OC=O)C))))))CO)C)C InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(50-33(43)24-13-11-10-12-14-24)31(48-21(4)40)35(9)26(47-20(3)39)15-27-37(17-45-27,51-23(6)42)30(35)32(36)49-22(5)41/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37-/m0/s1 OGIAPYMKNMJXRA-QHJBDEMPSA-N CC(CC1CC2CCC3CCC3C2CC2CCCC12)C1CCCCC1 OC(OC1CC2CCC3OCC3C2CC2CCCC21)C1CCCCC1 O=C(OC1CC2CCC3OCC3C2CC2CCC=C21)c1ccccc1 CC(=O)OC;CC(=C(C)C)C;cC(=O)OC;COC;CO IMPPAT3_PHYID016357 CID_5319355 Triacontyl tetracosanoate triacontyl tetracosanoate CID_5319355 ZINC000062239134 04ZQ2HSG1L SCHEMBL10614311 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C54H108O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-56-54(55)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h3-53H2,1-2H3 JFWJJUJNMBUSTI-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016358 CID_167825 Taxusin taxusin CID_167825 CHEMBL368741 CHEBI:63664 SCHEMBL6017679 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C CC=O)O[C@H]CC[C@@][C@@H]C6=C))C[C@@H]C[C@@H]C=C[C@H][C@@H]%10OC=O)C))))OC=O)C))))C6C)C)))C))OC=O)C))))))))C InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 SKJSIVQEPKBFTJ-HUWILPJBSA-N CC1CCCC2CCC3CCCC(C3)CC12 CC1CCCC2CCC3CCCC(C3)CC12 C=C1CCCC2CCC3=CCCC(C3)CC12 CC(=O)OC;C=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID016359 CID_100991413 2-Acetoxybrevifoliol 2-acetoxybrevifoliol CID_100991413 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)C)O CC=O)O[C@H][C@H]OC=O)C)))[C@]C)[C@@H]OC=O)cccccc6))))))))C[C@@H]C=C)[C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)C))))))O InChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1 ZDWLALGTXWZOEY-NVBNRKAUSA-N CC(CC1CCC(C)C2CC3CCCC(CCC12)C3)C1CCCCC1 CC1CCC(OC(O)C2CCCCC2)C2CCC3CCCC(C3)CC12 C=C1CCC(OC(=O)c2ccccc2)C2CCC3=CCCC(C3)CC12 CC(=O)OC;cC(=O)OC;C=C(C)C;CC(=C(C)C)C;CO IMPPAT3_PHYID016360 CID_21673419 Wallifoliol wallifoliol|Wallifoliol CID_21673419 CHEMBL504343 ZINC000042808326 CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]23C[C@@H](C(=C2[C@@]1(O)C(=O)OC3(C)C)C)O)C)O CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]C[C@@H]C=C5[C@@]9O)C=O)OC9C)C))))))C))O))))))C))O InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1 CIHPBJOPSVVYIO-RFIZPCKGSA-N CC(CC1C2C3CCC3CCC2C2C(C)CCC13CCCC23)C1CCCCC1 OC(OC1C2C3COC3CCC2C2C(O)OCC13CCCC23)C1CCCCC1 O=C(OC1C2C3COC3CCC2C2C(=O)OCC13CCC=C23)c1ccccc1 CC(=O)OC;CO;COC;cC(=O)OC;CC(=C(C)C)C;COC(=O)C IMPPAT3_PHYID016361 CID_5363206 (E)-Hept-3-enyl acetate (e)-3-heptenyl acetate CID_5363206 CHEBI:171759 ZINC000001995292 R6VN5HBW4C SCHEMBL3086446 CCC/C=C/CCOC(=O)C CCC/C=C/CCOC=O)C InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+ AAYIYWGTGAUKQY-AATRIKPKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID016362 CID_21606 Isopropyl octanoate isopropyl-n-octanoate|isopropyl octanoate CID_21606 ZINC000001608543 GHK5I7U9ZD SCHEMBL333276 CCCCCCCC(=O)OC(C)C CCCCCCCC=O)OCC)C InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3 WCGIIHOFOFCKSM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016363 CID_7695 4-Methoxybenzyl acetate anisyl acetate CID_7695 CHEMBL3184606 ZINC000001677778 2GEC7KBO31 SCHEMBL112518 MolPort-002-534-211 COc1ccc(cc1)COC(=O)C COcccccc6))COC=O)C InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 HFNGYHHRRMSKEU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;COC(C)=O IMPPAT3_PHYID016364 CID_243793 Amyl anisate n-amyl anisoate CID_243793 ZINC000001684891 SCHEMBL1987834 CCCCCOC(=O)c1ccc(cc1)OC CCCCCOC=O)cccccc6))OC InChI=1S/C13H18O3/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h6-9H,3-5,10H2,1-2H3 DNJKWCMASVISFH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID016365 CID_5463962 (E)-1-(1-Ethoxyethoxy)hex-3-ene 1-(1-ethoxyethoxy)-3(e)-hexene|(E)-1-(1-Ethoxyethoxy)hex-3-ene CID_5463962 SCHEMBL1532435 CC/C=C/CCOC(OCC)C CC/C=C/CCOCOCC)))C InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ PAEBAEDUARAOSG-VOTSOKGWSA-N C/C=C/C;COC(C)OC IMPPAT3_PHYID016366 CID_59911029 3-Ethyl-4-methyl-1-pentanol 3-ethyl-4-methylpentanol CID_59911029 OCC[C@@H](C(C)C)CC OCC[C@@H]CC)C))CC InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1 RWIFVESHBHTZEM-QMMMGPOBSA-N CO IMPPAT3_PHYID016367 CID_638122 2-Pentenoic acid 2-pentenoic acid CID_638122 CHEMBL115668 CHEBI:38366 ZINC000001634091 1RG66883CF SCHEMBL31609 MolPort-001-769-804 CC/C=C/C(=O)O CC/C=C/C=O)O InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ YIYBQIKDCADOSF-ONEGZZNKSA-N C/C=C/C(=O)O IMPPAT3_PHYID016368 CID_11476 3-Methylbenzyl alcohol 3-methylbenzyl alcohol CID_11476 CHEBI:27995 ZINC000000896729 TTG38P37U6 SCHEMBL10735 MolPort-019-364-412 OCc1cccc(c1)C OCcccccc6)C InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 JJCKHVUTVOPLBV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID016369 CID_21829806 Tar acids, methylphenol fraction p-cresol+m-cresol|3-methylphenol CID_21829806 SCHEMBL5509205 Cc1cccc(c1)O.Cc1ccc(cc1)O Ccccccc6)O.Ccccccc6))O InChI=1S/2C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6/h2*2-5,8H,1H3 PHVAHRJIUQBTHJ-UHFFFAOYSA-N cO IMPPAT3_PHYID016370 CID_7037 Diphenylmethanol diphenylmethanol CID_7037 CHEMBL2386190 CHEBI:156087 ZINC000001664716 S4HQ1H8OWD SCHEMBL41571 MolPort-001-768-709 OC(c1ccccc1)c1ccccc1 OCcccccc6))))))cccccc6 InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H QILSFLSDHQAZET-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 CO IMPPAT3_PHYID016371 CID_158172 7-O-(p-Hydroxy)benzoyltecomoside 7-o-(p-hydroxy)-benzoyltecomoside CID_158172 OC[C@H]1O[C@@H](OC2OC=C([C@@]3([C@H]2[C@@H](C)[C@H](C3)OC(=O)c2ccc(cc2)O)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=C[C@@][C@H]6[C@@H]C)[C@H]C5)OC=O)cccccc6))O))))))))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O12/c1-10-14(33-20(30)11-2-4-13(26)5-3-11)6-23(31)12(7-24)9-32-21(16(10)23)35-22-19(29)18(28)17(27)15(8-25)34-22/h2-5,7,9-10,14-19,21-22,25-29,31H,6,8H2,1H3/t10-,14-,15+,16-,17+,18-,19+,21?,22-,23-/m0/s1 AQYUONODPUSIMK-FVBWGQRHSA-N CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1 OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1 O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1 CO;CO[C@@H](OC1CCC(C=O)=CO1)C;cC(=O)OC;cO IMPPAT3_PHYID016372 CID_442553 Tecomine tecomanine|tecomine|Tecomanine|Tecomine CID_442553 CHEBI:9424 MI229I6Q2X SCHEMBL546601 CN1C[C@H](C)C2=CC(=O)[C@H]([C@@H]2C1)C CNC[C@H]C)C=CC=O)[C@H][C@@H]5C9))C InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1 QGCAKXUASFKRJA-NRPADANISA-N CC1CC2CCCCC2C1 OC1CC2CCNCC2C1 O=C1C=C2CCNCC2C1 CN(C)C;CC1=CC(=O)CC1 IMPPAT3_PHYID016373 CID_120773 Tecostanine tecostanine|Tecostanine CID_120773 CHEBI:9425 OCC1CN(C)CC2C1CCC2C OCCCNC)CCC6CCC5C InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3 CRVXJVHSLVEDRI-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 C1CC2CCNCC2C1 CO;CN(C)C IMPPAT3_PHYID016374 CID_92468113 Noractinidine 4-noractinidine CID_92468113 C[C@H]1CCc2c1cncc2 C[C@H]CCcc5cncc6 InChI=1S/C9H11N/c1-7-2-3-8-4-5-10-6-9(7)8/h4-7H,2-3H2,1H3/t7-/m0/s1 AYEYWOSWHMHDSZ-ZETCQYMHSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 cnc IMPPAT3_PHYID016375 CID_50990244 (1S,4aR,7S)-4a-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 5-deoxystansioside CID_50990244 O=CC1=COC(C2[C@]1(O)CC[C@@H]2C)OC1OC(C)C(C(C1O)O)O O=CC=COCC[C@]6O)CC[C@@H]5C))))))OCOCC)CCC6O))O))O InChI=1S/C16H24O8/c1-7-3-4-16(21)9(5-17)6-22-14(10(7)16)24-15-13(20)12(19)11(18)8(2)23-15/h5-8,10-15,18-21H,3-4H2,1-2H3/t7-,8?,10?,11?,12?,13?,14?,15?,16-/m0/s1 QEPMZEDPTMKURV-SCROJHFDSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 COC(OC1CCC(C=O)=CO1)C;CO IMPPAT3_PHYID016376 CID_157557 Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7S,7aR)- Stansioside CID_157557 ZINC000006037772 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]C)CC5))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1 QCCRICPXIMDIGF-UHONDKDASA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC(C=O)=CO1)C IMPPAT3_PHYID016377 CID_3082772 N-Normethylskytanthine n-normethylskytanthine CID_3082772 C[C@@H]1CC[C@@H]2[C@H]1CNC[C@@H]2C C[C@@H]CC[C@@H][C@H]5CNC[C@@H]6C InChI=1S/C10H19N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 XFDFLVUGOJZRPW-KATARQTJSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 C1CC2CCNCC2C1 CNC IMPPAT3_PHYID016378 CID_21587178 beta-Cryptoxathin-5,6,5',6'-diepoxide 5,6,5',6'-diepoxycryptoxanthin CID_21587178 ZINC000255254939 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C C/C=C\C=C\C=C\C=C\C=C\C=C\[C@@]O[C@]3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))\C InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1 ONQKWANDXQNLEJ-KPJLXDRMSA-N C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2 C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2 C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2 CC(/C=C/C=C(C)/C=C/[C@@]1(C)O[C@]1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(C)O[C@]1(C)C;CO IMPPAT3_PHYID016379 CID_70684367 1-O-beta-D-Glucopyranosyl anthranilate anthranilic-acid-glucoside|anthraniloyl-o-glucose CID_70684367 CHEMBL2063298 CHEBI:176467 ZINC000084713199 OC[C@H]1O[C@@H](OC(=O)c2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)cccccc6N)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 GTQKOJVFDJDUGN-HMUNZLOLSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCO1)C1CCCCC1 O=C(OC1CCCCO1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cN IMPPAT3_PHYID016380 CID_85361059 4a-Hydroxyskytanthine 4-hydroxyskytanthine CID_85361059 CN1CC(C)C2(C(C1)C(C)CC2)O CNCCC)CCC6)CC)CC5))))O InChI=1S/C11H21NO/c1-8-4-5-11(13)9(2)6-12(3)7-10(8)11/h8-10,13H,4-7H2,1-3H3 PZZXYDQKZIGACT-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 C1CC2CCNCC2C1 CN(C)C;CO IMPPAT3_PHYID016381 CHEMSPIDER_22906475 Tecomelloside Tecomelloside OC[C@H]1O[C@@H](OC2OC=CC3C2[C@@]2(CO)O[C@H]2C3OC(=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCOC=CCC6[C@@]CO))O[C@H]3C6OC=O)cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11?,14-,15?,16-,17+,18-,19?,20+,22?,23+,24-/m1/s1 JPLOCWOFCUFHBG-XXZKOEBFSA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](OC1CCC=CO1)C;C[C@@H]1O[C@]1(C)C;cC(=O)OC;cOC IMPPAT3_PHYID016382 CID_101277358 Tecoside iridoid glucoside-tecoside|tecoside|Tecoside CID_101277358 ZINC000238756325 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@](C)(C[C@H]3O)OC(=O)c2ccc(c(c2)OC)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@]C)C[C@H]5O)))OC=O)cccccc6)OC)))OC))))))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H32O13/c1-23(37-20(30)11-4-5-12(32-2)13(8-11)33-3)9-15(26)24(31)6-7-34-22(19(23)24)36-21-18(29)17(28)16(27)14(10-25)35-21/h4-8,14-19,21-22,25-29,31H,9-10H2,1-3H3/t14-,15-,16-,17+,18-,19-,21+,22+,23+,24-/m1/s1 XJIOOIYQXBVVLR-BIYAJFLYSA-N CC(CC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 OC(OC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 O=C(OC1CCC2C=COC(OC3CCCCO3)C21)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;cC(=O)OC;cOC IMPPAT3_PHYID016383 CID_5321494 Undulatoside A staphylin|undulatoside a|Undulatoside A|undulatosides a CID_5321494 CHEMBL2087913 ZINC000031156069 SCHEMBL20678163 MolPort-001-740-521 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1 BYYDEEAJCDGLER-YMILTQATSA-N CC1CCCC2CC(CC3CCCCC3)CCC12 OC1CCOC2CC(OC3CCCCO3)CCC12 O=c1ccoc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID016384 CID_97448 Deoxylapachol deoxylapachol|deoxylapachol|Deoxylapachol CID_97448 CHEMBL32570 CHEBI:4414 ZINC000004098662 M5RT9GV702 SCHEMBL2682330 MolPort-035-706-165 CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C CC=CCC=CC=O)ccC6=O))cccc6)))))))))))C InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3 OSDFYZPKJKRCRR-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 CC=C(C)C;CC1=CC(=O)ccC1=O IMPPAT3_PHYID016385 CID_185862 [(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate 6-o-veratryl catalposide CID_185862 CHEMBL2059078 ZINC000084707293 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1 JPLOCWOFCUFHBG-PIAIVMLOSA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC;cOC IMPPAT3_PHYID016386 CID_344310 9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde anthraquinone-2-carboxaldehyde|anthraquinone-2-carboxaldehyde CID_344310 ZINC000004088117 SCHEMBL2372163 MolPort-001-829-884 O=Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 O=Ccccccc6)C=O)ccC6=O))cccc6 InChI=1S/C15H8O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-8H XBWFYFHSIFEXMY-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cC=O;cC(=O)c IMPPAT3_PHYID016387 CID_5318245 5-Hydroxylapachol 5-hydroxyalpachol CID_5318245 CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2O)C CC=CCC=CO)ccC=O)C6=O)))cccc6O)))))))))))C InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3 ZDNKGOAYDCAKCR-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC=C(C)C;CC1=C(O)ccC(=O)C1=O;cO IMPPAT3_PHYID016388 CID_6941 2-Iodobenzoic acid 2-iodobenzoic acid CID_6941 CHEMBL112424 CHEBI:287979 ZINC000000090931 7Q00V80J7Q SCHEMBL40612 MolPort-000-141-681 OC(=O)c1ccccc1I OC=O)cccccc6I InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) CJNZAXGUTKBIHP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cI IMPPAT3_PHYID016389 CID_101967034 Tectograndiol tectograndiol CID_101967034 ZINC000238762386 OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)\CO OC/C=C/CC[C@@H]C=C)CC[C@H][C@@]6C)CC[C@H]C6C)C))O))))))))))))\CO InChI=1S/C20H34O3/c1-14-5-8-17-19(2,3)18(23)9-11-20(17,4)16(14)7-6-15(13-22)10-12-21/h10,16-18,21-23H,1,5-9,11-13H2,2-4H3/b15-10-/t16-,17-,18-,20+/m1/s1 NUKBVGXOJRJZCO-WMRCICMRSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID016390 CID_14283285 2-Methyl-9,10-dimethoxy-1,4-anthraquinone 9,10-dimethoxy-2-methyl-1,4-anthraquinone CID_14283285 ZINC000015119298 COc1c2C(=O)C=C(C(=O)c2c(c2c1cccc2)OC)C COccC=O)C=CC=O)c6ccc%10cccc6))))))OC)))))C InChI=1S/C17H14O4/c1-9-8-12(18)13-14(15(9)19)17(21-3)11-7-5-4-6-10(11)16(13)20-2/h4-8H,1-3H3 CGKURDDUNHIEID-UHFFFAOYSA-N CC1CCC(C)C2CC3CCCCC3CC12 OC1CCC(O)C2CC3CCCCC3CC12 O=C1C=CC(=O)c2cc3ccccc3cc21 cOC;CC1=CC(=O)ccC1=O IMPPAT3_PHYID016391 CID_13970503 1-Hydroxy-5-methoxy-2-methylanthracene-9,10-dione 1-hydroxy-5-methoxy-2-methyl-9,10-anthraquinone CID_13970503 COc1cccc2c1C(=O)c1c(C2=O)c(O)c(cc1)C COcccccc6C=O)ccC6=O))cO)ccc6))C InChI=1S/C16H12O4/c1-8-6-7-10-13(14(8)17)16(19)9-4-3-5-11(20-2)12(9)15(10)18/h3-7,17H,1-2H3 WDGXAIPTTGPDGB-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID016392 CID_44443369 Tylophorinicine tylophorinicine|Tylophorinicine CID_44443369 CHEMBL399965 1ICX41M16Q COc1cc2c3cc(OC)c(cc3c3c(c2cc1OC)[C@@H](O)[C@H]1N(C3)CCC1)OC COccccccOC))ccc6ccc%10cc%14OC)))))[C@@H]O)[C@H]NC6)CCC5))))))))))OC InChI=1S/C24H27NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/t18-,24-/m0/s1 JWHWLMNMGLICQZ-UUOWRZLLSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CO;CN(C)C IMPPAT3_PHYID016393 CID_264751 Pergularinine pergularinine|tylophorinine|Pergularinine|Tylophorinine CID_264751 CHEMBL398325 COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@@H]2CCCN2C1)OC COcccccc6)cccOC))ccc6cc%10[C@@H]O)[C@@H]CCCN5C9)))))))))))OC InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1 LAWAARLALKUFQQ-CVDCTZTESA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CO;CN(C)C IMPPAT3_PHYID016394 CID_92114 Tylophorine 2,3,6,7-tetramethoxy-phenanthro [9,10,6,7] indolizidine (tylophorine)|2,3,6,7-tetramethoxy-phenanthro [9,10,6,7] indolizidine (tylophorine)|Tylophorine|tylophorine|2,3,6,7-tetramethoxy-phenanthro [9,10_6,7] indolizidine (tylophorine)|2,3,6,7-tetramethoxy-phenanthro [9,10:6,7] indolizidine (tylophorine) CID_92114 CHEMBL250426 CHEBI:9786 ZINC000004098809 O41630Y8V3 SCHEMBL523625 COc1cc2c3C[C@@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC COccccC[C@@H]CCCN5Cc9ccc%13cc%17OC)))))cccc6)OC)))OC InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1 SSEUDFYBEOIWGF-AWEZNQCLSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C IMPPAT3_PHYID016395 CID_161749 Tylophorinidine tylophorinidine|Tylophorinidine CID_161749 CHEMBL250854 SCHEMBL19534276 COc1ccc2c(c1)c1cc(O)c(cc1c1c2[C@H](O)[C@@H]2CCCN2C1)OC COcccccc6)cccO)ccc6cc%10[C@H]O)[C@@H]CCCN5C9)))))))))))OC InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1 CMFIDYCYVJWPPL-PGRDOPGGSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;cO;CO;CN(C)C IMPPAT3_PHYID016396 CID_12313923 Pallidine Pallidine CID_12313923 CHEMBL4468022 COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)O)C COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8ccOC))cc6)O))))))))C InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m0/s1 FBCNBECEGOCMPI-LIRRHRJNSA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 COC1=CCC(=CC1=O)C;CN(C)C;cOC;cO IMPPAT3_PHYID016397 CID_24943418 Pallidinine pallidinine|Pallidinine CID_24943418 COC1=C[C@@]23CCN([C@@H]([C@@H]2CC1=O)Cc1c3cc(OC)c(c1)O)C COC=C[C@@]CCN[C@@H][C@@H]6CC%10=O))))Ccc8ccOC))cc6)O))))))))C InChI=1S/C19H23NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7,9-10,13-14,21H,4-6,8H2,1-3H3/t13-,14+,19+/m0/s1 IXNZNQMODAROFN-IQUTYRLHSA-N CC1CCC23CCCC(CC4CCCCC42)C3C1 OC1CCC23CCNC(CC4CCCCC42)C3C1 O=C1C=CC23CCNC(Cc4ccccc42)C3C1 COC(=CC)C(=O)C;CN(C)C;cOC;cO IMPPAT3_PHYID016398 CID_12893624 Glabratephrin glabratephrin|Glabratephrin|(+)glabratephrin CID_12893624 CHEMBL2286767 CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@@]21COc1c2c2oc(cc(=O)c2cc1)c1ccccc1 CC=O)O[C@@H]CC)C)OC=O)[C@]5COcc5coccc=O)c6cc%10)))))cccccc6 InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1 QSNBHLXYLHVCLT-QPPBQGQZSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCC3(CCCC3C)C12 OC1CC(C2CCCCC2)OC2C1CCC1OCC3(CCOC3O)C12 O=C1OCCC12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12 CC(=O)OC;COC(=O)C;cOC;coc;c=O IMPPAT3_PHYID016399 CID_6442389 Lanceolatin A lanceolatin a|Lanceolatin A|lanceolatin a CID_6442389 CHEMBL2286769 ZINC000005167681 COc1ccc2c(c1/C=C/C(O)(C)C)oc(cc2=O)c1ccccc1 COcccccc6/C=C/CO)C)C)))))occc6=O)))cccccc6 InChI=1S/C21H20O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-13,23H,1-3H3/b12-11+ GWHQUBFEZSVTKH-VAWYXSNFSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;c/C=C/C;CO;coc;c=O IMPPAT3_PHYID016400 CID_15224182 Pseudosemiglabrinol pseudosemiglabrinol|Pseudosemiglabrinol CID_15224182 ZINC000014695512 O[C@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 O[C@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19+,20+/m1/s1 XBKLVCYSINXGAW-HOJAQTOUSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 CO;cO[C@H](C)OC;coc;c=O IMPPAT3_PHYID016401 CID_11035494 Semiglabrinol semigalbrinol|semiglabrinol CID_11035494 ZINC000059729649 O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1 XBKLVCYSINXGAW-RLLQIKCJSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 CO;cO[C@H](C)OC;coc;c=O IMPPAT3_PHYID016402 CID_23687557 Candidin, sodium salt candidin CID_23687557 O=C1CCC(O)C(O)CC2(O)OC(CC(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1OC(C)C(C(C1O)N)O)C(C(C2)O)C(=O)[O-].[Na+] O=CCCCO)CO)CCO)OCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCOC=O)CCCCC%36)O)))O)))))C))C))O))C))))))))))))))))OCOCC)CCC6O))N))O))))))))CCC6)O))C=O)[O-].[Na+] InChI=1S/C47H71NO17.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-18,27-30,32-38,40-44,46,50-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);/q;+1/p-1/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+; FHDAATLUSWDFEX-LRWPCFGKSA-M CC1CCCCCCCCCCCCCCCCCCCC(CC2CCCCC2)CC2CCCC(CCCCCC(C)CCCCC1)C2 OC1CCCCCC(O)OCCCCCCCCCCCCCCCCCCC(OC2CCCCO2)CC2CCCC(CCCCC1)O2 O=C1CCCCCC(=O)OCCCCC=CC=CC=CC=CC=CC=CC=CC(OC2CCCCO2)CC2CCCC(CCCCC1)O2 CC(=O)C;CO;COC(O)(C)C;C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C;COC(=O)C;COC(C)OC;CN;CC(=O)[O-];[Na+] IMPPAT3_PHYID016403 CID_44259771 Candidol candidol CID_44259771 ZINC000014644976 COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2c(c1OC)OC)O COcccoccccccc6))O)))))cc=O)c6cc%10OC)))OC)))))O InChI=1S/C18H16O7/c1-22-12-8-11-13(18(24-3)17(12)23-2)14(20)15(21)16(25-11)9-4-6-10(19)7-5-9/h4-8,19,21H,1-3H3 QWPGGRVLMOVFDM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O IMPPAT3_PHYID016404 CID_155236 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2,3-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-, (S)- pongachin CID_155236 CHEMBL2230140 ZINC000000086470 COc1cc2OC(C)(C)C=Cc2c2c1C(=O)C[C@H](O2)c1ccccc1 COcccOCC)C)C=Cc6cc%10C=O)C[C@H]O6)cccccc6 InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1 ITOTUSMHIQFNHJ-INIZCTEOSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cOC;cC=CC;cC(=O)C IMPPAT3_PHYID016405 CID_6917586 Tephrone tephrone|Tephrone CID_6917586 CHEMBL407578 ZINC000029055002 SCHEMBL2286422 COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc2c(c1)OCO2 COcccO)ccc6)OC)))C=O)/C=C/cccccc6)OCO5 InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+ HAIRUBAWLBUWML-HWKANZROSA-N CC(CCC1CCC2CCCC2C1)C1CCCCC1 OC(CCC1CCC2OCOC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 cOC;cO;c/C=C/C(c)=O;c1cOCO1 IMPPAT3_PHYID016406 CID_2729164 Obovatin methyl ether obovatin methyl ether CID_2729164 MolPort-002-915-672 COc1cc2OC(C)(C)C=Cc2c2c1C(=O)CC(O2)c1ccccc1 COcccOCC)C)C=Cc6cc%10C=O)CCO6)cccccc6 InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3 ITOTUSMHIQFNHJ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cOC;cC=CC;cC(=O)C IMPPAT3_PHYID016407 CID_14033978 8-Prenyl-5,7-dimethoxyflavanone candidone CID_14033978 COc1cc(OC)c2c(c1CC=C(C)C)OC(CC2=O)c1ccccc1 COcccOC))ccc6CC=CC)C)))))OCCC6=O)))cccccc6 InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3 JYESOAFLKFHYHP-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;CC=C(C)C;cC(=O)C IMPPAT3_PHYID016408 CID_3950722 Dehydrodihydrorotenone dehydrodihydrorotenone|Dehydrodihydrorotenone CID_3950722 CHEMBL3039066 CHEBI:93848 SCHEMBL4278197 COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1CC(O2)C(C)C COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6CCO5)CC)C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16H,8,10H2,1-4H3 BHCBWJBSVOKHRJ-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 cOC;coc;c=O IMPPAT3_PHYID016409 CID_14033977 Ovalichalcone ovalichalcone|Ovalichalcone CID_14033977 CHEMBL4455563 SCHEMBL16166208 COc1cc(OC)c(c(c1C(=O)/C=C/c1ccccc1)O)CC=C(C)C COcccOC))ccc6C=O)/C=C/cccccc6))))))))))O))CC=CC)C InChI=1S/C22H24O4/c1-15(2)10-12-17-19(25-3)14-20(26-4)21(22(17)24)18(23)13-11-16-8-6-5-7-9-16/h5-11,13-14,24H,12H2,1-4H3/b13-11+ QDSRQILTOUZIGL-ACCUITESSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;c/C=C/C(c)=O;cO;CC=C(C)C IMPPAT3_PHYID016410 CID_14563011 Falciformin falciformin CID_14563011 COc1ccc2c(c1C(C(=C)O)(C)C)C(=O)CC(O2)c1ccccc1 COcccccc6CC=C)O))C)C)))C=O)CCO6)cccccc6 InChI=1S/C21H22O4/c1-13(22)21(2,3)20-17(24-4)11-10-16-19(20)15(23)12-18(25-16)14-8-6-5-7-9-14/h5-11,18,22H,1,12H2,2-4H3 XHMVNELCFXCQCN-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;C=C(C)O;cC(=O)C IMPPAT3_PHYID016411 CID_343079 Maxima isoflavone A maxima isoflavone a|Maxima isoflavone A CID_343079 CHEMBL2007581 O=c1c(coc2c1ccc1c2OCO1)c1ccc2c(c1)OCO2 O=cccocc6cccc6OCO5)))))))))))cccccc6)OCO5 InChI=1S/C17H10O6/c18-15-10-2-4-13-17(23-8-21-13)16(10)19-6-11(15)9-1-3-12-14(5-9)22-7-20-12/h1-6H,7-8H2 HDEHMKSXXSBSHM-UHFFFAOYSA-N CC1C(C2CCC3CCCC3C2)CCC2C3CCCC3CCC12 OC1C(C2CCC3OCOC3C2)COC2C1CCC1OCOC12 O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCO3 c=O;coc;c1cOCO1 IMPPAT3_PHYID016412 CID_343080 Maxima isoflavone C maxima isoflavone c|Maxima isoflavone C CID_343080 CHEMBL1966368 W2V5S8JT1B COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)OCC=C(C)C COcccOCOc5cc9ccoccc6=O))cccc6)OCC=CC)C InChI=1S/C22H20O6/c1-13(2)6-7-25-14-4-5-15-19(8-14)26-11-17(22(15)23)16-9-20-21(28-12-27-20)10-18(16)24-3/h4-6,8-11H,7,12H2,1-3H3 HIMSTRVEHVBQCS-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;c1cOCO1;coc;c=O;CC=C(C)C IMPPAT3_PHYID016413 CID_343081 Maxima isoflavone D maxima isoflavone d|Maxima isoflavone D CID_343081 CHEMBL1967131 COc1cc(ccc1OC)c1coc2c(c1=O)ccc1c2OCO1 COcccccc6OC)))))ccoccc6=O))cccc6OCO5 InChI=1S/C18H14O6/c1-20-13-5-3-10(7-15(13)21-2)12-8-22-17-11(16(12)19)4-6-14-18(17)24-9-23-14/h3-8H,9H2,1-2H3 BURSEYYMJTXRQK-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCC3CCC12 OC1C(C2CCCCC2)COC2C1CCC1OCOC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCO3 cOC;coc;c=O;c1cOCO1 IMPPAT3_PHYID016414 CID_5385091 Maxima isoflavone G maxima isoflavone g|Maxima isoflavone G CID_5385091 CHEMBL519221 5H0001JL2T COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)O COcccOCOc5cc9ccoccc6=O))cccc6)O InChI=1S/C17H12O6/c1-20-13-6-16-15(22-8-23-16)5-11(13)12-7-21-14-4-9(18)2-3-10(14)17(12)19/h2-7,18H,8H2,1H3 BHIIMRBCELSOFD-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCC2C1 OC1C(C2CCC3OCOC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 cOC;c1cOCO1;coc;c=O;cO IMPPAT3_PHYID016415 CID_177731 Maximaisoflavone J maxima isoflavone j|Maxima isoflavone J CID_177731 CHEMBL3581069 COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC=C(C)C COcccccc6))ccoccc6=O))cccc6)OCC=CC)C InChI=1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3 XZMVXCSKRYOMID-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID016416 CID_13940732 2,3-Dihydro-5-hydroxy-2-phenyl-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one obovatin|Obovatin CID_13940732 O=C1CC(Oc2c1c(O)cc1c2C=CC(O1)(C)C)c1ccccc1 O=CCCOcc6cO)ccc6C=CCO6)C)C)))))))))))cccccc6 InChI=1S/C20H18O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-9,11,16,22H,10H2,1-2H3 VYVZELWVPQMZDE-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 cC(=O)C;cOC;cO;cC=CC IMPPAT3_PHYID016417 CHEMSPIDER_8175400 Praecansone A Praecansone A CO/C(=C\C(=O)c1ccccc1)/c1c(OC)cc2c(c1OC)C=CC(O2)(C)C CO/C=C\C=O)cccccc6))))))))/ccOC))cccc6OC)))C=CCO6)C)C InChI=1S/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13- CDFJITYOZNLONM-UYRXBGFRSA-N CC(CCC1CCC2CCCCC2C1)C1CCCCC1 OC(CCC1CCC2OCCCC2C1)C1CCCCC1 O=C(C=Cc1ccc2c(c1)C=CCO2)c1ccccc1 cC(=O)/C=C(/c)OC;cOC;cC=CC IMPPAT3_PHYID016418 CID_10090306 praecansone B praecansone b|Praecansone B CID_10090306 CHEMBL509929 ZINC000100077247 COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C(/c1ccccc1)\O)OC COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6))))))\O)))))OC InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12- TUJSKSRZFNAELN-VBKFSLOCSA-N CC(CCC1CCCCC1)C1CCC2CCCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCCC2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 cOC;cC=CC;cC(=O)/C=C(/c)O IMPPAT3_PHYID016419 CID_14282793 5,7,4'-Trihydroxy-3',5'-dimethoxy-6,2'-diprenylisoflavone pumila isoflavone c CID_14282793 ZINC000059728859 COc1cc(c(c(c1O)OC)CC=C(C)C)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C COcccccc6O))OC)))CC=CC)C)))))ccoccc6=O))cO)ccc6)O))CC=CC)C InChI=1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3 ZFUYAROWFZXDIQ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID016420 CID_14282794 Pumilaisoflavone D pumila isoflavone d CID_14282794 ZINC000014683368 COc1cc(cc(c1O)OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C COcccccc6O))OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C InChI=1S/C22H20O7/c1-22(2)6-5-12-14(29-22)9-15-18(19(12)23)20(24)13(10-28-15)11-7-16(26-3)21(25)17(8-11)27-4/h5-10,23,25H,1-4H3 GLSGFPDIXHVCDU-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 cOC;cO;coc;c=O;cC=CC IMPPAT3_PHYID016421 CID_14035924 Pumilaisoflavone A pumilaisoflavone a CID_14035924 ZINC000014683370 C=CC(Oc1c(OC)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)(C)C C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C)C InChI=1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3 KUMFNGIFCQBBKW-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 C=CC;cOC;coc;c=O;cO;cC=CC IMPPAT3_PHYID016422 CID_14035925 Pumilaisoflavone B pumilaisoflavone b CID_14035925 CHEBI:169813 C=CC(Oc1c(OC)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(=C)C)(C)C C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC5)C=C)C)))))))))))))))))C)C InChI=1S/C27H28O7/c1-8-27(4,5)34-26-21(30-6)9-15(10-22(26)31-7)17-13-32-20-12-19-16(11-18(33-19)14(2)3)24(28)23(20)25(17)29/h8-10,12-13,18,28H,1-2,11H2,3-7H3 XUNJCHOQUWRGCB-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 OC1C(C2CCCCC2)COC2CC3OCCC3CC21 O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 C=CC;cOC;coc;c=O;cO;C=C(C)C IMPPAT3_PHYID016423 CID_14427377 Villinol villinol|Villinol CID_14427377 CHEBI:169142 COC1Oc2cc(OC)c(cc2-c2c1oc1c3CC(Oc3cc(c1c2=O)O)C(=C)C)OC COCOcccOC))ccc6-cc%10occCCOc5ccc9c%13=O)))O)))))C=C)C)))))))))))OC InChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3 GMVHFTVCPPCMGW-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 cOC(OC)c;cOC;coc;c=O;cO;C=C(C)C IMPPAT3_PHYID016424 CID_5490819 Villosol villosol|Villosol CID_5490819 COc1cc2OCc3c(-c2cc1OC)c(=O)c1c(o3)c2C[C@@H](Oc2cc1O)C(=C)C COcccOCcc-c6cc%10OC)))))c=O)cco6)cC[C@@H]Oc5cc9O)))))C=C)C InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3/t14-/m1/s1 STFNGWNFASVBRR-CQSZACIVSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 cOC;c=O;coc;cO;C=C(C)C IMPPAT3_PHYID016425 CID_44257404 Villosone villosone|Villosone CID_44257404 COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1CC(Oc1cc2O)C(=C)C COcccccc6OC))))oc=O)cc6c=O)cco6)cCCOc5cc9O)))))C=C)C InChI=1S/C23H18O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,24H,1,6H2,2-4H3 NNRGXPSSXAAPIW-UHFFFAOYSA-N CC1CC2CCCCC2C2C(C)C3CCC4CCCC4C3CC12 OC1OC2CCCCC2C2C(O)C3CCC4OCCC4C3OC12 O=c1oc2ccccc2c2c(=O)c3ccc4c(c3oc12)CCO4 cOC;coc;c=O;cO;C=C(C)C IMPPAT3_PHYID016426 CID_101995825 Purpurenone purpurenone CID_101995825 ZINC000155699902 COc1c(ccc2c1C=CC(O2)(C)C)C(=O)CC(=O)c1ccccc1 COcccccc6C=CCO6)C)C))))))))C=O)CC=O)cccccc6 InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3 QFTWSMLVOZYJPP-UHFFFAOYSA-N CC(CC(C)C1CCC2CCCCC2C1)C1CCCCC1 OC(CC(O)C1CCC2OCCCC2C1)C1CCCCC1 O=C(CC(=O)c1ccc2c(c1)C=CCO2)c1ccccc1 cOC;cC=CC;cC(C)=O IMPPAT3_PHYID016427 CID_5319759 O-Methylpongamol o-methylpongamol CID_5319759 CHEBI:169771 ZINC000014677173 MolPort-047-145-492 CO/C(=C\C(=O)c1ccc2c(c1OC)cco2)/c1ccccc1 CO/C=C\C=O)cccccc6OC)))cco5))))))))))/cccccc6 InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12- AZSIHEYWWIVBPP-PDGQHHTCSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(C=Cc1ccccc1)c1ccc2occc2c1 cC(=O)/C=C(/c)OC;cOC;coc IMPPAT3_PHYID016428 CID_11022691 Purpuritenin A purpuritenin a|Purpuritenin A|purpuritenin a CID_11022691 ZINC000014683797 COc1c(ccc2c1cco2)C(=O)/C=C/c1ccc(cc1)C COcccccc6cco5)))))))C=O)/C=C/cccccc6))C InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+ JAZVSCKRKREELH-VQHVLOKHSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(C=Cc1ccccc1)c1ccc2occc2c1 cOC;coc;c/C=C/C(c)=O IMPPAT3_PHYID016429 CID_42607514 Purpuritenin B purpuritenin b|Purpuritenin B|purpuritenin b CID_42607514 ZINC000014683799 COc1c(ccc2c1cco2)C(=O)/C(=C/c1ccccc1)/C COcccccc6cco5)))))))C=O)/C=C/cccccc6)))))))/C InChI=1S/C19H16O3/c1-13(12-14-6-4-3-5-7-14)18(20)16-8-9-17-15(10-11-22-17)19(16)21-2/h3-12H,1-2H3/b13-12+ NEHCUOFNXQUQDO-OUKQBFOZSA-N CC(CCC1CCCCC1)C1CCC2CCCC2C1 OC(CCC1CCCCC1)C1CCC2OCCC2C1 O=C(C=Cc1ccccc1)c1ccc2occc2c1 cOC;coc;c/C=C(\C)C(c)=O IMPPAT3_PHYID016430 CHEMSPIDER_10306036 Tephroglabrin tephroglabrin|Tephroglabrin COc1ccc2c(c1C1=COC(C1=O)(C)C)oc(cc2=O)c1ccccc1 COcccccc6C=COCC5=O))C)C))))))occc6=O)))cccccc6 InChI=1S/C22H18O5/c1-22(2)21(24)15(12-26-22)19-17(25-3)10-9-14-16(23)11-18(27-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 IJRSTLGZIYDKHD-UHFFFAOYSA-N CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 OC1COCC1C1CCCC2C(O)CC(C3CCCCC3)OC21 O=C1COC=C1c1cccc2c(=O)cc(-c3ccccc3)oc12 cOC;cC1=COCC1=O;coc;c=O IMPPAT3_PHYID016431 CID_68915 Tepirindole tepurindiol CID_68915 CHEMBL2105413 X235XX30GK SCHEMBL635174 CCCN1CCC(=CC1)c1c[nH]c2c1cc(Cl)cc2 CCCNCCC=CC6))cc[nH]cc5ccCl)cc6 InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3 ZRCUMOBNOPSLKM-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC32)CC1 C1CCC2C(C1)NCC2C1CCNCC1 C1=C(c2c[nH]c3ccccc23)CCNC1 CN(C)C;cC(=CC)C;c[nH]c;cCl IMPPAT3_PHYID016432 CID_42607798 Tephrorin A (+)-tephrorin a CID_42607798 CHEBI:166614 COc1ccc2c(c1C1[C@@H](O)OC([C@H]1OC(=O)C)(C)C)O[C@@H](CC2=O)c1ccccc1 COcccccc6C[C@@H]O)OC[C@H]5OC=O)C))))C)C))))))O[C@@H]CC6=O)))cccccc6 InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20?,22-,23-/m0/s1 GSLOHPSPTJDYHS-JLWWHIBLSA-N CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC1 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCOC1 O=C1CC(c2ccccc2)Oc2c1cccc2C1CCOC1 cOC;CO[C@H](O)C;CC(=O)OC;cC(=O)C IMPPAT3_PHYID016433 CID_10624721 (+)-Tephrorin B (+)-tephrorin b CID_10624721 CHEBI:66200 ZINC000039109755 O=C(O[C@H]1[C@H](COC1(C)C)c1c(O)ccc2c1O[C@@H](CC2=O)c1ccccc1)/C=C/c1ccccc1 O=CO[C@H][C@H]COC5C)C))))ccO)cccc6O[C@@H]CC6=O)))cccccc6)))))))))))))))))/C=C/cccccc6 InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1 QBEVDWJGVNNOGT-NTWNTOQNSA-N CC(CCC1CCCCC1)CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 OC(CCC1CCCCC1)OC1COCC1C1CCCC2C(O)CC(C3CCCCC3)OC21 O=C(C=Cc1ccccc1)OC1COCC1c1cccc2c1OC(c1ccccc1)CC2=O c/C=C/C(=O)OC;COC;cO;cOC;cC(=O)C IMPPAT3_PHYID016434 CID_10569999 (+)-Tephrosone (+)-tephrosone|(+) tephrosone CID_10569999 CHEBI:66201 ZINC000014721518 O[C@H]1[C@H]2[C@@H](OC1(C)C)Oc1c2c(O)c(cc1)C(=O)/C=C/c1ccccc1 O[C@H][C@H][C@@H]OC5C)C)))Occ5cO)ccc6))C=O)/C=C/cccccc6 InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1 BIKNREOOENVYGF-ZLMOQVSZSA-N CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1 OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2 CO;cO[C@@H](C)OC;cO;c/C=C/C(c)=O IMPPAT3_PHYID016435 CID_156338 4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl- apollinine CID_156338 ZINC000005762038 COc1ccc2c(c1C1=CC(OC1=O)(C)C)oc(cc2=O)c1ccccc1 COcccccc6C=CCOC5=O)))C)C)))))occc6=O)))cccccc6 InChI=1S/C22H18O5/c1-22(2)12-15(21(24)27-22)19-17(25-3)10-9-14-16(23)11-18(26-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 SKQPIWMUDPBWMV-UHFFFAOYSA-N CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 OC1CC(C2CCCCC2)OC2C1CCCC2C1CCOC1O O=C1OCC=C1c1cccc2c(=O)cc(-c3ccccc3)oc12 cOC;cC1=CCOC1=O;coc;c=O IMPPAT3_PHYID016436 CID_6022229 Beta-hydroxychalcone beta-hydroxychalcone|beta hydroxychalcone CID_6022229 CHEMBL1451434 ZINC000100069442 SCHEMBL4276129 Molport-001-762-422 O/C(=C\C(=O)c1ccccc1O)/c1ccccc1 O/C=C\C=O)cccccc6O)))))))))/cccccc6 InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-10,16-17H/b14-10- AOJIJXJCNKMEET-UVTDQMKNSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cC(=O)/C=C(/c)O;cO IMPPAT3_PHYID016437 CID_12634404 (Z)-3-methoxy-1,3-diphenylprop-2-en-1-one beta methoxychalcone CID_12634404 SCHEMBL14852715 CO/C(=C\C(=O)c1ccccc1)/c1ccccc1 CO/C=C\C=O)cccccc6))))))))/cccccc6 InChI=1S/C16H14O2/c1-18-16(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-12H,1H3/b16-12- RVQNURJXQZPKEH-VBKFSLOCSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cC(=O)/C=C(/c)OC IMPPAT3_PHYID016438 CID_5293655 Vitamin P osyritin CID_5293655 CHEMBL32579 CHEBI:91643 SCHEMBL23244 MolPort-000-778-336 Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O)))))))cccccc6)O))O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;CO;coc;c=O;cOC(C)OC;COC(C)OC IMPPAT3_PHYID016439 CAS_185954-07-8 Purpurin B purpurin b N#C/C(=C\c1ccc(c(c1)CC=C(C)C)O)/C(=C/c1ccc(cc1)O)/C#N N#C/C=C\cccccc6)CC=CC)C)))))O))))))/C=C/cccccc6))O))))))/C#N InChI=1S/C23H20N2O2/c1-16(2)3-7-19-12-18(6-10-23(19)27)13-21(15-25)20(14-24)11-17-4-8-22(26)9-5-17/h3-6,8-13,26-27H,7H2,1-2H3/b20-11+,21-13+ MEHGRNDEWRTQNA-VZLKJUJQSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 C(C=Cc1ccccc1)=Cc1ccccc1 c/C=C(C#N)/C(C#N)=C/c;CC=C(C)C;cO IMPPAT3_PHYID016440 CAS_185954-06-7 Purpurin A purpurin a N#C/C(=C\c1ccc(c(c1)CC=C(C)C)O)/C(=C/c1ccc(c(c1)CC=C(C)C)O)/C#N N#C/C=C\cccccc6)CC=CC)C)))))O))))))/C=C/cccccc6)CC=CC)C)))))O))))))/C#N InChI=1S/C28H28N2O2/c1-19(2)5-9-23-13-21(7-11-27(23)31)15-25(17-29)26(18-30)16-22-8-12-28(32)24(14-22)10-6-20(3)4/h5-8,11-16,31-32H,9-10H2,1-4H3/b25-15+,26-16+ HLKVIBAPKJHKOQ-RYQLWAFASA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCCC2CCCCC2)CC1 C(C=Cc1ccccc1)=Cc1ccccc1 c/C=C(C#N)/C(C#N)=C/c;CC=C(C)C;cO IMPPAT3_PHYID016441 CHEMSPIDER_4481282 7,4'-Dihydroxy-3',5'-dimethoxyisoflavone 7,4'-dihydroxy-3',5'-dimethoxyisoflavone|7,4'-dihydroxy-3',5'-dimethoxyisoflavone COc1cc(cc(c1O)OC)c1coc2c(c1=O)ccc(c2)O COcccccc6O))OC))))ccoccc6=O))cccc6)O InChI=1S/C17H14O6/c1-21-14-5-9(6-15(22-2)17(14)20)12-8-23-13-7-10(18)3-4-11(13)16(12)19/h3-8,18,20H,1-2H3 KAAIDCFNSXASKK-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=c1c(-c2ccccc2)coc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID016442 CID_10047971 (+)-Tephropurpurin (+) tephropurpurin CID_10047971 CHEMBL457943 ZINC000040863573 COc1cc2O[C@@H]3[C@H](c2c(c1C(=O)/C=C/c1ccccc1)O)[C@H](C(O3)(C)C)OC(=O)C COcccO[C@@H][C@H]c5cc9C=O)/C=C/cccccc6))))))))))O)))[C@H]CO5)C)C))OC=O)C InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1 BICKLHZENLKHGI-LXEULODHSA-N CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1 OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1 O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2 cOC;cO[C@H](C)OC;c/C=C/C(c)=O;cO;CC(=O)OC IMPPAT3_PHYID016443 CID_156589 Tephrinone tephrinone|Tephrinone CID_156589 CHEMBL1089227 COc1cc(O)c2c(c1CC=C(C)C)OC(CC2=O)c1ccccc1 COcccO)ccc6CC=CC)C)))))OCCC6=O)))cccccc6 InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3 NISHDQWTPMJBJI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cO;CC=C(C)C;cC(=O)C IMPPAT3_PHYID016444 CID_14704585 Tephrosol tephrosol|Tephrosol CID_14704585 ZINC000014726548 COc1cc2c(cc1O)oc(=O)c1c2oc2c1cc1c(c2)OCO1 COcccccc6O)))oc=O)cc6occ5cccc6)OCO5 InChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-11(7)23-16(8)15/h2-5,18H,6H2,1H3 BNMBLJAZXHNNMI-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12 O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4 cOC;cO;coc;c=O;c1cOCO1 IMPPAT3_PHYID016445 CID_44257414 Villol villol|Villol CID_44257414 MolPort-005-944-647 COc1cc2OC(O)C3C(c2cc1OC)(O)C(=O)c1c(O3)c2CC(Oc2cc1O)C(=C)C COcccOCO)CCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3 CDZUQIFWCXAIFB-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 cOC;cOC(O)C;CO;cC(=O)C;cO;C=C(C)C IMPPAT3_PHYID016446 CID_5459254 12A-Dehydro-6-hydroxysumatrol 12a-dehydro-6-hydroxysumatrol CID_5459254 CHEMBL1967426 COc1cc2OC(O)c3c(-c2cc1OC)c(=O)c1c(o3)c2CC(Oc2cc1O)C(=C)C COcccOCO)cc-c6cc%10OC)))))c=O)cco6)cCCOc5cc9O)))))C=C)C InChI=1S/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3 LMMACNCQNDTCON-UHFFFAOYSA-N CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 cOC;cOC(O)c;c=O;coc;cO;C=C(C)C IMPPAT3_PHYID016447 CID_12444919 Vogeletin vogeletin|Vogeletin CID_12444919 ZINC000014760665 COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O)O COccO)cO)ccc6c=O)cco6)cccccc6))O))))))O InChI=1S/C16H12O7/c1-22-16-11-10(6-9(18)12(16)19)23-15(14(21)13(11)20)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 RDGLQEGHDXGATK-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID016448 CID_184931 Maslinic lactone maslinic lactone|Maslinic lactone CID_184931 O[C@@H]1C[C@@]2(C)C3C([C@H]1O)(C)COC(=O)C14C(C5(CC[C@H]2[C@](CC3)(C)[C@]5(C)CC1)O)CC(CC4)(C)C O[C@@H]C[C@@]C)CC[C@H]6O))C)COC=O)CCCCC[C@H]%12[C@]CC%14))C)[C@]6C)CC%10)))))))O))CCCC6))C)C InChI=1S/C30H48O5/c1-24(2)11-13-29-14-12-28(6)27(5)9-7-19-25(3,20(27)8-10-30(28,34)21(29)16-24)15-18(31)22(32)26(19,4)17-35-23(29)33/h18-22,31-32,34H,7-17H2,1-6H3/t18-,19?,20-,21?,22+,25+,26?,27-,28+,29?,30?/m1/s1 LCZCZLBAOZHACV-QZYARCOVSA-N CC1CCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 OC1OCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 O=C1OCC2CCCC3C2CCC2C3CCC3C2CCC12CCCCC32 CO;COC(=O)C IMPPAT3_PHYID016449 CID_102316370 Arjunin arjunin CID_102316370 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(-c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O OCO[C@@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)41(61)63-13-5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32(13)35)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31-,32-,35-,41?/m1/s1 BQJLRFQOJZNELD-FNFXDCFUSA-N CC(CC1CCCC2CCC(C)C3CCCCC3C3CCC4CC(C)C5C(CCC6CC(C)C3C4C65)C3CCCCC3C(C)CC21)C1CCCCC1 OC(OC1CCOC2COC(O)C3CCCCC3C3CCC4OC(O)C5C(CCC6OC(O)C3C4C65)C3CCCCC3C(O)OC21)C1CCCCC1 O=C(OC1CCOC2COC(=O)c3ccccc3-c3ccc4oc(=O)c5c(ccc6oc(=O)c3c4c65)-c3ccccc3C(=O)OC21)c1ccccc1 COC(O)C;cC(=O)OC;cO;c=O;coc;CO IMPPAT3_PHYID016450 CID_12444386 Arjungenin arjungenin CID_12444386 CHEMBL499598 ZINC000038143755 W5DUN7969Q SCHEMBL564732 MolPort-046-509-005 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 IFIQVSCCFRXSJV-NWCCWSSZSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016451 CID_132568257 Terminic acid terminic acid|Terminic acid CID_132568257 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@]1(O)CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@@]O)CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O4/c1-18(2)19-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(19)29/h19-23,31,34H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22?,23-,26-,27+,28-,29-,30-/m0/s1 YWXUVZHHIMGRSU-DCMMTUNOSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID016452 CID_102117122 Arjunglucoside III arjunglucoside iii CID_102117122 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC(=O)[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC=O)[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H56O11/c1-31(2)10-12-36(30(45)47-29-25(42)24(41)23(40)20(16-37)46-29)13-11-34(6)17(22(36)28(31)44)14-18(38)26-33(5)15-19(39)27(43)32(3,4)21(33)8-9-35(26,34)7/h14,19-29,37,39-44H,8-13,15-16H2,1-7H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1 QRBQBRULJDJSSP-XTPLGFNASA-N CC1CC2C(CCC3(C(C)CC4CCCCC4)CCCCC23)C2CCC3CCCCC3C12 OC1CC2C(CCC3(C(O)OC4CCCCO4)CCCCC23)C2CCC3CCCCC3C12 O=C1C=C2C(CCC3(C(=O)OC4CCCCO4)CCCCC23)C2CCC3CCCCC3C12 CO;CO[C@@H](OC(C)=O)C;CC(=O)C=C(C)C IMPPAT3_PHYID016453 CAS_82178-34-5 Arjunolone arjunolone COc1cc2oc(cc(=O)c2cc1O)c1ccc(cc1)O COcccoccc=O)c6cc%10O))))))cccccc6))O InChI=1S/C16H12O5/c1-20-16-8-15-11(6-13(16)19)12(18)7-14(21-15)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3 YBXVFEFEBHKROY-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID016454 CAS_83921-05-5 Arjunoside II arjunoside ii OCC1OC(OC2C(O)CC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3C(O)C(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCO)CCCC6C)C))CCCC6CC=CC6C)CCCC6CO)CC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C42H68O14/c1-19-26(45)28(47)30(49)34(53-19)55-31-29(48)27(46)22(18-43)54-35(31)56-33-21(44)17-39(6)23(38(33,4)5)11-12-41(8)24(39)10-9-20-25-32(50)37(2,3)13-15-42(25,36(51)52)16-14-40(20,41)7/h9,19,21-35,43-50H,10-18H2,1-8H3,(H,51,52) ZUQFOQQVDUAQAK-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC=C(C)C;CC(=O)O;COC(C)OC IMPPAT3_PHYID016455 CID_5365034 Myristyl oleate myristyl oleate CID_5365034 CHEBI:165694 ZINC000100112753 OK78K2PL0J SCHEMBL155426 CCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCCCOC=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18H,3-16,19-31H2,1-2H3/b18-17- DHZWALZKPWZSMA-ZCXUNETKSA-N COC(C)=O;C/C=C\C IMPPAT3_PHYID016456 CID_15569773 8-Hydroxyhexadecanoic acid 8-hydroxy-hexadecanoic-acid|8-hydroxyhexadecanoic acid|8-hydroxyhexadecanoic acid CID_15569773 SCHEMBL708340 CCCCCCCCC(CCCCCCC(=O)O)O CCCCCCCCCCCCCCCC=O)O))))))))O InChI=1S/C16H32O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19) KMEKMXBMYZGGDT-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID016457 CID_49777225 [(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate 2,3,4,6-tetragalloyl-glucose CID_49777225 ZINC000095620068 O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H]O[C@@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28-,29-,34+/m0/s1 RJINLRBSXMOGAQ-MXRHIPGXSA-N CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 OC(OCC1OCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO IMPPAT3_PHYID016458 CID_21726781 (4aS,6aR,6aR,6bR,7R,8aR,9R,10R,11R,12aR,14bS)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid bellericagenin a CID_21726781 ZINC000143937120 OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6C[C@@H]O)[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)14-25)7-8-20-26(3)15-19(32)23(34)27(4,16-31)21(26)13-22(33)29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29-,30-/m0/s1 ALRKHWWSWMFBNQ-HFMPVVHUSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016459 CID_21726783 Bellericagenin B bellericagenin b|bellericanin CID_21726783 ZINC000031159071 OCC1(CO)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C OCCCO))[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O7/c1-25(2)10-12-29(24(36)37)13-11-27(4)17(21(29)23(25)35)6-7-19-26(3)14-18(33)22(34)30(15-31,16-32)20(26)8-9-28(19,27)5/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20-,21-,22+,23+,26-,27-,28-,29+/m1/s1 AMUBZPULDIMIKH-LYJAPVISSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016460 CID_21726782 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,9R,10R,11R,12aR,14bS)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate bellericaside a CID_21726782 ZINC000255263411 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)[C@H](O)C[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)[C@H]O)C[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-27(43)26(42)25(41)21(16-37)46-29)12-10-34(5)18(19(36)14-31)7-8-22-32(3)15-20(39)28(44)33(4,17-38)23(32)13-24(40)35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33-,34+,35-,36-/m0/s1 RTSHLRNZEWXRQI-IMOPUGGYSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID016461 CID_102145922 Bellericaside B bellericaside b CID_102145922 OC[C@H]1O[C@@](O)(C[C@@]2(CO)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(CC2)(C)C)C(=O)O)C)C)[C@@H](C(C1(O)O)(O)O)O OC[C@H]O[C@@]O)C[C@@]CO))[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@H]O)CCC6))C)C))))C=O)O))))))))))C)))))C)))))))[C@@H]CC6O)O))O)O))O InChI=1S/C36H58O14/c1-28(2)10-12-32(27(43)44)13-11-30(4)18(23(32)25(28)41)6-7-20-29(3)14-19(39)24(40)33(17-38,21(29)8-9-31(20,30)5)16-34(45)26(42)36(48,49)35(46,47)22(15-37)50-34/h6,19-26,37-42,45-49H,7-17H2,1-5H3,(H,43,44)/t19-,20-,21-,22-,23-,24+,25+,26+,29-,30-,31-,32+,33+,34+/m1/s1 ASMBRLBWECLKRA-CQWLAWASSA-N C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)CC1 C1CCC(CC2CCCC3C2CCC2C4CCC5CCCCC5C4CCC32)OC1 C1=C2C3CCCCC3CCC2C2CCC3C(CC4CCCCO4)CCCC3C2C1 CO;C[C@@](O)(C)OC;CC=C(C)C;CC(=O)O;CC(O)(O)C(O)(O)C IMPPAT3_PHYID016462 CID_466076 Termilignan termilignan CID_466076 CHEMBL444201 ZINC000006484002 COc1ccc(c(c1)O)CC(=C)C(=C)Cc1ccc(cc1)O COcccccc6)O))CC=C)C=C)Ccccccc6))O InChI=1S/C19H20O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(22-3)12-19(16)21/h4-9,12,20-21H,1-2,10-11H2,3H3 JFMRBOFPBJLBBF-UHFFFAOYSA-N CC(CC1CCCCC1)C(C)CC1CCCCC1 CC(CC1CCCCC1)C(C)CC1CCCCC1 C=C(Cc1ccccc1)C(=C)Cc1ccccc1 cOC;cO;C=C(C)C(=C)C IMPPAT3_PHYID016463 CID_14105933 (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid belleric acid CID_14105933 ZINC000115111280 SCHEMBL1047300 OCC1(CO)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C OCCCO))[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C InChI=1S/C30H48O6/c1-25(2)10-12-29(24(35)36)13-11-27(4)18(19(29)14-25)6-7-21-26(3)15-20(33)23(34)30(16-31,17-32)22(26)8-9-28(21,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)/t19-,20+,21+,22+,23-,26+,27+,28+,29-/m0/s1 IHSNIFFMIWMPRL-DCGQWPFASA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016464 CID_101425822 Bellericoside bellericoside CID_101425822 ZINC000255277622 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(CO)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6CO))CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)10-12-35(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-33(4)19(20(35)14-31)6-7-23-32(3)15-21(40)28(44)36(17-38,18-39)24(32)8-9-34(23,33)5/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,35-/m0/s1 WPWWZJOMLDEMLW-PFYJWDNZSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID016465 CID_129688132 Tritriacontan-9-one Tritriacontan-9-one CID_129688132 ZINC000085974445 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCC=O)CCCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-33(34)31-29-27-10-8-6-4-2/h3-32H2,1-2H3 DAKZJGCECJROBX-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID016466 CID_101591605 Calamanin A calamanin a CID_101591605 O=C1O[C@@H]2[C@@H](COC(=O)c3c(-c4c1cc(O)c(c4O)O)c(O)c(c(c3)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O[C@@H]([C@H]1[C@H]2OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(c(c2O)O)O)O)O)Oc1cc(O)c(c(c1)O)O O=CO[C@@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))O[C@@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OcccO)ccc6)O))O InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)72-47-41-40(76-45(69)11-4-18(51)28(55)33(60)23(11)24-12(46(70)77-41)5-19(52)29(56)34(24)61)39-22(74-47)8-71-43(67)13-7-21(73-38-14(42(65)66)6-20(53)31(58)37(38)64)32(59)36(63)26(13)25-10(44(68)75-39)3-17(50)30(57)35(25)62/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1 WCTUYKWMNNLSEO-XKKQMMHGSA-N CC1CC2C(CC3CCCCC3)CC3CCC(C)C4CC(CC5CCCCC5)CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OC(OC3CCCCC3)C3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC12 O=C1OCC2OC(Oc3ccccc3)C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc21 cC(=O)OC;cO;cOc;cC(=O)O;cO[C@H](C)OC IMPPAT3_PHYID016467 CID_16174850 Calamansanin calamansanin CID_16174850 O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c3c4c1c(=O)oc1c4c(c(=O)o3)cc(c1O)O)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O O=CcccO)ccc6)O))O)))))OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C55H34O34/c56-16-1-10(2-17(57)32(16)64)48(75)82-9-24-43(84-50(77)14-7-22(62)36(68)40(72)27(14)29-31-30-28-15(53(80)85-45(30)42(74)41(29)73)8-23(63)37(69)44(28)86-54(31)81)46-47(55(83-24)89-49(76)11-3-18(58)33(65)19(59)4-11)88-52(79)13-6-21(61)35(67)39(71)26(13)25-12(51(78)87-46)5-20(60)34(66)38(25)70/h1-8,24,43,46-47,55-74H,9H2/t24-,43-,46+,47-,55-/m1/s1 BPWNQDVSTSGECV-WCPWCIMFSA-N CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1 OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1 O=C(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1 cC(=O)OC;cO;cC(=O)O[C@H](C)OC;c=O;coc IMPPAT3_PHYID016468 CID_14411426 [(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate tercatain CID_14411426 ZINC000238764535 O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cccO)ccc6-ccC=O)OC%16)))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1 NALYUPYCMXELRP-LQZDAVIGSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC(O1)C2OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC(O1)C2OC(=O)c1ccccc1)c1ccccc1 CO;cC(=O)O[C@@H](C)OC;cC(=O)OC;cO IMPPAT3_PHYID016469 CID_16175790 (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone terchebulin CID_16175790 MolPort-039-338-784 OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3Oc3cc4c5c6c(c(-c7c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c3O)O)O OCO[C@@H]COC=O)cccO)ccc6Occccccc-ccC=O)O[C@H]%23[C@H][C@H]%27OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O))))))cO)cO)c6oc%10=O)))))))c=O)oc6c%10O)))))))))))))O))O InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1 XLTUFSWXCLUYIA-OMAMPWTPSA-N CC1CCC2CCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCC3CC(C)C4CC(CC5CCCCC15)CC1CC(C)C2C3C14 OC1OCC2OCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC3OC(O)C4CC(CC5OC(O)C2C3C54)OC2CCCCC12 O=C1OCC2OCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc3oc(=O)c4cc(cc5oc(=O)c2c3c54)Oc2ccccc21 COC(O)C;cC(=O)OC;cO;cOc;coc;c=O IMPPAT3_PHYID016470 CID_102005082 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate chebuloside ii CID_102005082 OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@]6C)CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33+,34+,35+,36-/m0/s1 DZVIFFMYEULLBY-CABPEOBRSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID016471 CID_16175788 terflavin A terflavin a CID_16175788 CHEMBL504094 OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O OCO[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48?/m1/s1 GUFQOTZNNCMJKO-XYVIXAOVSA-N CC(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1 OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1 O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1 COC(O)C;cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID016472 CID_14886031 Terflavin B terflavin b CID_14886031 OC1C(O)OC(C(C1O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O OCCO)OCCC6O))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))COC=O)cccO)ccc6)O))O InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2 UKIPVDAOZKIZJT-UHFFFAOYSA-N CC(CCC1CCCCC1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)C1CCCCC1 OC(OCC1OCCCC1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1 O=C(OCC1OCCCC1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1 CO;COC(O)C;cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID016473 CID_101589227 Terflavin C terflavin c|Terflavin C CID_101589227 ZINC000238749617 OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c3c4c1c(=O)oc1c4c(c(=O)o3)cc(c1O)O)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O OC[C@H]O[C@@H]O)[C@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O InChI=1S/C41H26O26/c42-5-14-31(34-35(41(61)62-14)67-38(58)7-2-11(44)23(48)27(52)16(7)15-6(37(57)66-34)1-10(43)22(47)26(15)51)63-36(56)8-3-12(45)24(49)28(53)17(8)19-21-20-18-9(39(59)64-33(20)30(55)29(19)54)4-13(46)25(50)32(18)65-40(21)60/h1-4,14,31,34-35,41-55,61H,5H2/t14-,31-,34+,35-,41-/m1/s1 UCONUORHFFLSCV-QPGYFKEGSA-N CC1CC2CCCC(CC(C)C3CCCCC3C3CCC4CC(C)C5CCCC6CC(C)C3C4C65)C2CC(C)C2CCCCC2C2CCCCC12 OC1OC2COCC(OC(O)C3CCCCC3C3CCC4OC(O)C5CCCC6OC(O)C3C4C65)C2OC(O)C2CCCCC2C2CCCCC12 O=C1OC2COCC(OC(=O)c3ccccc3-c3ccc4oc(=O)c5cccc6oc(=O)c3c4c65)C2OC(=O)c2ccccc2-c2ccccc21 CO;CO[C@@H](O)C;cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID016474 CID_101587737 Terflavin D terflavin d|Terflavin D CID_101587737 OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))O))O InChI=1S/C27H20O18/c28-3-8-21(19(36)20(37)27(41)42-8)43-24(38)4-1-6(29)14(31)16(33)9(4)11-13-12-10-5(25(39)44-23(12)18(35)17(11)34)2-7(30)15(32)22(10)45-26(13)40/h1-2,8,19-21,27-37,41H,3H2/t8-,19-,20-,21-,27-/m1/s1 KLGPORNWEXMEEM-PFLNWGCMSA-N CC(CC1CCCCC1)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43 OC(OC1CCCOC1)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43 O=C(OC1CCCOC1)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43 CO;CO[C@@H](O)C;cC(=O)OC;cO;c=O;coc IMPPAT3_PHYID016475 CID_12059 3-Isopropylphenol 3-isopropylphenol|cumenol|m-cumenol|3-Isopropylphenol CID_12059 CHEMBL449684 ZINC000001577204 ERD00478GH SCHEMBL51528 MolPort-001-791-602 Oc1cccc(c1)C(C)C Occcccc6)CC)C InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3 VLJSLTNSFSOYQR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID016476 CID_5317303 Evocarpine evocarpine CID_5317303 CHEBI:80821 ZINC000031168223 SCHEMBL15944383 MolPort-005-945-793 CCCC/C=C\CCCCCCCc1cc(=O)c2c(n1C)cccc2 CCCC/C=C\CCCCCCCccc=O)ccn6C))cccc6 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- HWFYWIVOYBPLQU-SREVYHEPSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 c=O;cn(C)c;C/C=C\C IMPPAT3_PHYID016477 CID_99652 Rhetsinine rhetsinine|Rhetsinine|rhetsinine (hydroxyevodiamine) CID_99652 CHEMBL508030 SCHEMBL14478778 CNc1ccccc1C(=O)N1CCc2c(C1=O)[nH]c1c2cccc1 CNcccccc6C=O)NCCccC6=O))[nH]cc5cccc6 InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3 RAEOYMOPVHBBKE-UHFFFAOYSA-N CC(C1CCCCC1)C1CCC2C3CCCCC3CC2C1C OC(C1CCCCC1)N1CCC2C3CCCCC3NC2C1O O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1=O cNC;cC(=O)N(C)C(=O)c;c[nH]c IMPPAT3_PHYID016478 CID_5319753 1-Methyl-2-pentadecylquinolin-4-one 1-methyl-2-pentadecyl-4(1h)-quinolone CID_5319753 CHEMBL1643844 ZINC000066102694 CCCCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 CCCCCCCCCCCCCCCccc=O)ccn6C))cccc6 InChI=1S/C25H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h16-17,19-21H,3-15,18H2,1-2H3 YOXIQBPUPGISEN-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 c=O;cn(C)c IMPPAT3_PHYID016479 CID_5319811 1-Methyl-2-undecylquinolin-4(1H)-one 1-methyl-2-undecyl-4(1h)-quinolone CID_5319811 ZINC000001554395 SCHEMBL5463807 MolPort-005-945-792 CCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 CCCCCCCCCCCccc=O)ccn6C))cccc6 InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3 ZLIHBZFNMQLPOT-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 cn(C)c;c=O IMPPAT3_PHYID016480 CID_5317369 (1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde 14-formyldihydrorutaecarpine CID_5317369 ZINC000013480260 O=CN1c2ccccc2C(=O)N2[C@H]1c1[nH]c3c(c1CC2)cccc3 O=CNcccccc6C=O)N[C@H]%10c[nH]ccc5CC9)))cccc6 InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1 JUVKOVVIBPSXTO-GOSISDBHSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12 c[C@H]1N(C=O)ccC(=O)N1C;c[nH]c IMPPAT3_PHYID016481 CID_5322031 1-Methyl-2-tridecylquinolin-4-one dihydroevocarpine CID_5322031 CHEMBL1643843 ZINC000066102692 MolPort-019-937-263 CCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 CCCCCCCCCCCCCccc=O)ccn6C))cccc6 InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3 DWHCRAGHDDLXEM-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 c=O;cn(C)c IMPPAT3_PHYID016482 CID_135402012 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-3H-purin-6-one guanosine-3',5'-monophosphate|guanosine 3',5'-monophosphate CID_135402012 SCHEMBL52166 OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O OCCOP=O)O)OCC6OC9ncncc5ncN)[nH]c6=O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) ZOOGRGPOEVQQDX-UHFFFAOYSA-N CC1CCC2CC(C3CCC4C(C)CCCC43)CC2C1 OC1NCNC2C1NCN2C1CC2OP(O)OCC2O1 O=c1[nH]cnc2c1ncn2C1CC2O[PH](=O)OCC2O1 CO;COP(=O)(O)OC;COC;cn(C)c;cnc;cN;c[nH]c;c=O IMPPAT3_PHYID016483 CID_5319750 1-Methyl-2-[(6Z,9Z)-6,9-pentadecadienyl]-4(1H)-quinolone 1-methyl-2-[(6z,9z)6,9-pentadecadienyl]-4(1h)-quinolone CID_5319750 ZINC000031168178 MolPort-005-945-690 CCCCC/C=C\C/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 CCCCC/C=C\C/C=C\CCCCCccc=O)ccn6C))cccc6 InChI=1S/C25H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,10-11,16-17,19-21H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10- ZVODRCBOPULJKJ-NQLNTKRDSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 C/C=C\C;c=O;cn(C)c IMPPAT3_PHYID016484 CID_5319810 (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one 1-methyl-2-[(z)-6-undecenyl]-4(1h)-quinolone|1-methyl-2-[(z)6-undecenyl]-4(1h)-quinolone CID_5319810 CCCC/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 CCCC/C=C\CCCCCccc=O)ccn6C))cccc6 InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6- ILAQTUNYLVMXNW-SREVYHEPSA-N CC1CCCC2CCCCC12 OC1CCNC2CCCCC12 O=c1cc[nH]c2ccccc12 cn(C)c;C/C=C\C;c=O IMPPAT3_PHYID016485 CID_189454 n-[2-(1h-Indol-3-yl)ethyl]-n-methyl-2-(methylamino)benzamide evodiamide CID_189454 ZINC000005141033 CNc1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)C CNcccccc6C=O)NCCcc[nH]cc5cccc6)))))))))))C InChI=1S/C19H21N3O/c1-20-17-9-5-4-8-16(17)19(23)22(2)12-11-14-13-21-18-10-6-3-7-15(14)18/h3-10,13,20-21H,11-12H2,1-2H3 KDRYLUSBBOOWIC-UHFFFAOYSA-N CC(CCCC1CCC2CCCCC21)C1CCCCC1 OC(NCCC1CNC2CCCCC12)C1CCCCC1 O=C(NCCc1c[nH]c2ccccc12)c1ccccc1 cNC;cC(=O)N(C)C;c[nH]c IMPPAT3_PHYID016486 CHEMSPIDER_4478921 Rutaevine acetate Rutaevine acetate CC(=O)O[C@H]1C(=O)C2C(C)(C)OC3C2(C2[C@]1(C)[C@@]14O[C@@H]1C(=O)OC(C4(CC2)C)c1cocc1)COC(=O)C3 CC=O)O[C@H]C=O)CCC)C)OCC5C[C@]9C)[C@@]O[C@@H]3C=O)OCC7CC%11))C))ccocc5)))))))))))))COC=O)C6 InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15?,16?,19?,20?,21-,22+,25?,26-,27?,28+/m0/s1 YBJGIQUVRQCMSY-HOVZVZJHSA-N CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1 O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1 CC(=O)OC;COC(=O)C;CC(=O)C;COC;C[C@]12CCOC(=O)[C@H]1O2;coc IMPPAT3_PHYID016487 CID_14756216 3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one epimedoside c CID_14756216 ZINC000059762858 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6CC=CC)C)))))occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21,23,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,23-,26-/m1/s1 FJSOHLNMRNSYFR-RGLOOMPQSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;CC=C(C)C;coc;c=O IMPPAT3_PHYID016488 CID_71307457 (1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one hydroxyevodiamine|Evodiamine, hydroxy CID_71307457 ZINC000087493235 Oc1ccc2c(c1)c1CCN3[C@@H](c1[nH]2)N(C)c1c(C3=O)cccc1 Occcccc6)cCCN[C@@H]c6[nH]9))NC)ccC6=O))cccc6 InChI=1S/C19H17N3O2/c1-21-16-5-3-2-4-13(16)19(24)22-9-8-12-14-10-11(23)6-7-15(14)20-17(12)18(21)22/h2-7,10,18,20,23H,8-9H2,1H3/t18-/m0/s1 XYSMNZWLVJYABK-SFHVURJKSA-N CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12 cO;c[C@H]1N(C)ccC(=O)N1C;c[nH]c IMPPAT3_PHYID016489 CID_156372 Dehydroevidiamine dehydroevodiamine hydrochloride CID_156372 CHEMBL81923 ZINC000013434330 MolPort-005-981-197 C[n+]1c2ccccc2c(=O)n2c1-c1[nH]c3c(c1CC2)cccc3 C[n+]cccccc6c=O)nc%10-c[nH]ccc5CC9)))cccc6 InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1 VXHNSVKJHXSKKM-UHFFFAOYSA-O CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 O=c1c2ccccc2[nH+]c2n1CCc1c-2[nH]c2ccccc12 c[n+](C)c;cn(c)C;c[nH]c;c=O IMPPAT3_PHYID016490 CID_15458308 7,8-Dimethoxyflavanone Flavanone,7,8-dimethoxy|7,8-dimethoxyflavanone CID_15458308 COc1ccc2c(c1OC)OC(CC2=O)c1ccccc1 COcccccc6OC)))OCCC6=O)))cccccc6 InChI=1S/C17H16O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-9,15H,10H2,1-2H3 FBVLIZHTSCLZRG-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C IMPPAT3_PHYID016491 CID_70698008 Chikusetsusaponin-Ib chikusetsusaponin ib CID_70698008 CHEBI:67982 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 CGEOMQZMNZQKNQ-GNDIVNLPSA-N CC(CC1CCCCC1)C1CC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CCC1CC1CCCC1 OC(OC1CCCCO1)C1OC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CCC1OC1CCCO1 O=C(OC1CCCCO1)C1OC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)CCC1OC1CCCO1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(=O)O;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID016492 CID_101277260 Papyriogenin D papyriogenin d|Papyriogenin D CID_101277260 ZINC000095914194 O[C@@H]1C[C@@]2(CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O O[C@@H]C[C@@]CC[C@@]C=C6CC%10C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21,23,32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,23+,27-,28+,29+,30+/m0/s1 NOLMPTYBPSBINV-RFEXVSFKSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCC5CCCCC5=C4C=CC23)C1 CO;CC(=O)O;CC(=C(C)C=CC)C;CC(=O)C IMPPAT3_PHYID016493 CID_101277261 Papyriogenin E papyriogenin e|Papyriogenin E CID_101277261 ZINC000095914195 OC(=O)[C@]12CC[C@@]3(C(=C2CC([C@@H](C1)O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C OC=O)[C@@]CC[C@@]C=C6CC[C@@H]C%10)O))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1 NSZFSZBDUJELCA-JBJYXYLFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CC(=O)O;CO;CC(=C(C)C=CC)C IMPPAT3_PHYID016494 CID_102239749 Papyriogenin F papyriogenin f|Papyriogenin F CID_102239749 ZINC000238776250 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C=O)C6)))))C=O)O))))))))))C)))))C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,27-,28+,29+,30+/m0/s1 YFBQOFTUFLWOHF-BCPBNBAZSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1 CO;CC=C(C)C;CC(=O)C;CC(=O)O IMPPAT3_PHYID016495 CID_101967008 Papyriogenin G papyriogenin g|Papyriogenin G CID_101967008 ZINC000169660712 O[C@@H]1[C@H]2OC(=O)[C@@]32CC[C@@]2(C(=C3CC1(C)C)C=C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C O[C@@H][C@H]OC=O)[C@]4CC[C@@]C=C6CC%12C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20+,21+,22+,23+,27-,28+,29+,30-/m0/s1 GGPUTPVILFAMBK-WWDUYRIUSA-N CC1CC2CCCC3C4CCC5C6CCCCC6CCC5C4CCC123 OC1OC2CCCC3C4CCC5C6CCCCC6CCC5C4CCC123 O=C1OC2CCCC3=C4C=CC5C6CCCCC6CCC5C4CCC132 CO;O=C1CCO1;CC(=C(C)C=CC)C IMPPAT3_PHYID016496 CID_3081523 Papyriogenin A papyriogenin a|Papyriogenin A CID_3081523 ZINC000033902646 OC(=O)[C@]12CC[C@@]3(C(=C2CC(C(=O)C1)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C OC=O)[C@@]CC[C@@]C=C6CCC=O)C%10))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21+,27-,28+,29+,30+/m0/s1 ZVVPEBOPTVRCNV-VNPBPMLNSA-N CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 O=C1CCC2=C3C=CC4C5CCC(=O)CC5CCC4C3CCC2C1 CC(=O)O;CC(=C(C)C=CC)C;CC(=O)C IMPPAT3_PHYID016497 CID_3081568 Papyriogenin C papyriogenin c|Papyriogenin C CID_3081568 ZINC000033902655 O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C[C@@]3(CC[C@@]12C)C(=O)O)C)C O[C@@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=CC=CCCC)C)C=O)C[C@@]6CC[C@@]%14%10C))))C=O)O))))))))))))C)))))C InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,27-,28+,29+,30+/m0/s1 AWCDPINIVCMMLX-NINJPWCBSA-N CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C1CCC2=C3C=CC4C5CCCCC5CCC4C3CCC2C1 CO;CC(=C(C)C=CC)C;CC(=O)C;CC(=O)O IMPPAT3_PHYID016498 CID_159529 Teucrin A teucrin a|Teucrin A CID_159529 ZINC000004731148 MolPort-021-804-609 O[C@@H]1[C@@H]2OC(=O)C3=C2[C@@H]([C@]2([C@@H]1C)C[C@H](OC2=O)c1cocc1)CCC3 O[C@@H][C@@H]OC=O)C=C5[C@@H][C@][C@@H]9C))C[C@H]OC5=O)))ccocc5))))))))CCC6 InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1 AONLJCCUYGGOSW-PJERILTQSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CO;CC1=C(C)COC1=O;COC(=O)C;coc IMPPAT3_PHYID016499 CID_76326813 Dihydroteugin dihydroteugin CID_76326813 CHEMBL2269675 O[C@@H]1CC2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C O[C@@H]CCC=O)OC[C@@]5[C@H]C9)[C@@]C[C@H]OC5=O)))cccoc5)))))))[C@@H]C[C@H]6O)))C InChI=1S/C20H24O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,8,10,12-16,21-22H,4-7,9H2,1H3/t10-,12-,13?,14+,15-,16-,19-,20+/m1/s1 UOZUIVKIXLXTEP-QCXQQDLDSA-N CC1CCC23CCCC4(CC(C5CCCC5)CC4C)C2CCCC13 OC1OCC23CCCC4(CC(C5CCOC5)OC4O)C2CCCC13 O=C1OCC23CCCC4(CC(c5ccoc5)OC4=O)C2CCCC13 CO;COC(=O)C;coc IMPPAT3_PHYID016500 CID_56776181 Teucroxide teucroxide CID_56776181 MolPort-019-936-758 OC[C@@]12OC[C@@]32[C@H](O)C[C@H]([C@@]2(C3C[C@@H](C1)O)CC(OC2=O)c1ccoc1)C OC[C@]OC[C@]4[C@H]O)C[C@H][C@@]C6C[C@@H]C%12)O))))CCOC5=O)))cccoc5))))))))C InChI=1S/C20H26O7/c1-11-4-16(23)20-10-26-18(20,9-21)6-13(22)5-15(20)19(11)7-14(27-17(19)24)12-2-3-25-8-12/h2-3,8,11,13-16,21-23H,4-7,9-10H2,1H3/t11-,13+,14?,15?,16-,18+,19-,20+/m1/s1 PEEGIHKIWQFTKW-PWEDHXQCSA-N CC1CC(C2CCCC2)CC12CCCC13CCC1CCCC23 OC1OC(C2CCOC2)CC12CCCC13COC1CCCC23 O=C1OC(c2ccoc2)CC12CCCC13COC1CCCC23 CO;COC;COC(=O)C;coc IMPPAT3_PHYID016501 CID_21585545 Teuflidin teuflidin|Teuflidin CID_21585545 ZINC000014765313 O[C@H]1CC[C@@H]2C3=C1C(=O)O[C@@H]3C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C O[C@H]CC[C@@H]C=C6C=O)O[C@@H]5C[C@H][C@]9C[C@H]OC5=O)))ccocc5))))))))C InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11-,12+,13-,14+,19-/m1/s1 HUIHUOGNNSDDIV-HFFRBOFOSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CO;CC1=C(C)C(=O)OC1;COC(=O)C;coc IMPPAT3_PHYID016502 CID_13071598 Teuflin teuflin|Teuflin CID_13071598 ZINC000028536332 MolPort-046-153-064 O=C1O[C@H]2C3=C1CCC[C@@H]3[C@]1([C@@H](C2)C)C[C@H](OC1=O)c1cocc1 O=CO[C@H]C=C5CCC[C@@H]6[C@][C@@H]C%10)C))C[C@H]OC5=O)))ccocc5 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14-,15+,19-/m1/s1 XJRMFKRYVTYFPN-NQFCYCSRSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CC1=C(C)COC1=O;COC(=O)C;coc IMPPAT3_PHYID016503 CID_76312390 Teugin teugin|Teugin CID_76312390 CHEMBL2269674 ZINC000015157287 MolPort-047-145-706 O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C O[C@@H]C=CC=O)OC[C@@]5[C@H]C9)[C@@]C[C@H]OC5=O)))cccoc5)))))))[C@@H]C[C@H]6O)))C InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1 JKNRUJAHBRZVTP-VFVLLFFMSA-N CC1CCC23CCCC4(CC(C5CCCC5)CC4C)C2CCCC13 OC1OCC23CCCC4(CC(C5CCOC5)OC4O)C2CCCC13 O=C1OCC23CCCC4(CC(c5ccoc5)OC4=O)C2CCC=C13 CO;CC=C1CCOC1=O;COC(=O)C;coc IMPPAT3_PHYID016504 CID_14163586 Isoteuflifin isoteuflidin CID_14163586 CHEMBL2269673 ZINC000031156792 O[C@H]1CC[C@H]2C3=C1C(=O)O[C@H]3C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C O[C@H]CC[C@H]C=C6C=O)O[C@H]5C[C@H][C@]9C[C@H]OC5=O)))ccocc5))))))))C InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11+,12+,13+,14+,19-/m1/s1 HUIHUOGNNSDDIV-NFNKRDQUSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CO;CC1=C(C)C(=O)OC1;COC(=O)C;coc IMPPAT3_PHYID016505 CID_9978650 8-O-Acetylharpagide acetyl-harpagide CID_9978650 CHEMBL523290 ZINC000008952339 MolPort-001-740-758 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)OC=O)C)))C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 CAFTUQNGDROXEZ-XBDCZORHSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;CC(=O)OC IMPPAT3_PHYID016506 CID_182444 19-Acetylgnaphalin(terpene) teucrin h3 CID_182444 ZINC000005648759 CC(=O)OC[C@@]12C(=O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C CC=O)OC[C@@]C=O)C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C InChI=1S/C22H26O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-17H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,20+,21-,22+/m1/s1 IWEPQKLANYKTAS-UKLMFHPYSA-N CC1CCC2(CC(C3CCCC3)CC2C)C2CCCC3(CC3)C12 OC1CCC2(CC(C3CCOC3)OC2O)C2CCCC3(CO3)C12 O=C1CCC2(CC(c3ccoc3)OC2=O)C2CCCC3(CO3)C12 COC(C)=O;CC(=O)C;C[C@@]1(C)CO1;COC(=O)C;coc IMPPAT3_PHYID016507 CID_156030 12-Ept teuscordonin teupolin i|Teupolin I CID_156030 ZINC000005037505 CC(=O)OC[C@@]12[C@@H](O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C CC=O)OC[C@@][C@@H]O)C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C InChI=1S/C22H28O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,24H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18+,20+,21-,22+/m1/s1 LOZYVHYKXUKJDA-UYUQIPAXSA-N CC1CC(C2CCCC2)CC12CCCC1C2CCCC12CC2 OC1OC(C2CCOC2)CC12CCCC1C2CCCC12CO2 O=C1OC(c2ccoc2)CC12CCCC1C2CCCC12CO2 COC(C)=O;CO;C[C@@]1(C)CO1;COC(=O)C;coc IMPPAT3_PHYID016508 CID_14163580 Teupolin II teupolin ii|Teupolin II CID_14163580 ZINC000238779512 OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C OC[C@@][C@@H]OC=O)C)))C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C InChI=1S/C22H28O7/c1-13-8-18(28-14(2)24)22(11-23)17(4-3-6-20(22)12-27-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,23H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18+,20+,21-,22+/m1/s1 VBPDFHXDMUNMDH-UYUQIPAXSA-N CC1CC(C2CCCC2)CC12CCCC1C2CCCC12CC2 OC1OC(C2CCOC2)CC12CCCC1C2CCCC12CO2 O=C1OC(c2ccoc2)CC12CCCC1C2CCCC12CO2 CO;CC(=O)OC;C[C@@]1(C)CO1;COC(=O)C;coc IMPPAT3_PHYID016509 CID_13967479 3,6,6-Trimethylbicyclo[3.1.0]hexane-3-carbaldehyde 3,6,6-trimethylbicyclo[3.1.0]hexan-3-carboxaldehyde CID_13967479 O=CC1(C)CC2C(C1)C2(C)C O=CCC)CCCC5)C3C)C InChI=1S/C10H16O/c1-9(2)7-4-10(3,6-11)5-8(7)9/h6-8H,4-5H2,1-3H3 HODJJSXHJFNBQH-UHFFFAOYSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CC=O IMPPAT3_PHYID016510 CID_82480 gamma-Terpinyl acetate γ-terpinyl acetate CID_82480 CHEBI:32346 9W5WSA0D5Q SCHEMBL16177472 CC(=O)OC1(C)CCC(=C(C)C)CC1 CC=O)OCC)CCC=CC)C))CC6 InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3 ZKKBZSOYCMSYRW-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 COC(C)=O;CC(C)=C(C)C IMPPAT3_PHYID016511 CID_537122 4,6-Dimethyl-5-hepten-2-one 4,6-dimethylhept-5-en-2-one CID_537122 SCHEMBL11448673 CC(=O)CC(C=C(C)C)C CC=O)CCC=CC)C)))C InChI=1S/C9H16O/c1-7(2)5-8(3)6-9(4)10/h5,8H,6H2,1-4H3 SUBNDNOQXVTHOF-UHFFFAOYSA-N CC(C)=O;CC=C(C)C IMPPAT3_PHYID016512 CID_74370577 6,7-Bisepoxy-sec-calamenene 6,7-bisepoxy-sec-calamenene|6,7-Bisepoxy-sec-calamenene CID_74370577 Cc1ccc2c(c1)OC1(OC2(C)CC1)C(C)C Ccccccc6)OCOC6C)CC5))))CC)C InChI=1S/C15H20O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h5-6,9-10H,7-8H2,1-4H3 ZOYQOKPXTQBYKL-UHFFFAOYSA-N C1CCC2C(C1)CC1CCC2C1 C1CCC2C(C1)OC1CCC2O1 c1ccc2c(c1)OC1CCC2O1 cOC(C)(C)OC IMPPAT3_PHYID016513 CID_101998018 4alpha-Hydroxydihydroagarofuran 4α-hydroxydihydroagarofuran CID_101998018 CC1(C)O[C@]23C[C@H]1CC[C@]3(C)CCC[C@@]2(C)O CCC)O[C@@]C[C@H]5CC[C@]6C)CCC[C@@]%10C)O InChI=1S/C15H26O2/c1-12(2)11-6-9-13(3)7-5-8-14(4,16)15(13,10-11)17-12/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m1/s1 XEAXSPJWIVZRTF-BEAPCOKYSA-N C1CCC23CCC(CCC2C1)C3 C1CCC23CC(CCC2C1)CO3 C1CCC23CC(CCC2C1)CO3 CO;COC IMPPAT3_PHYID016514 CID_91748904 Bulnesyl acetate bulnesyl acetate CID_91748904 CC(=O)OC([C@@H]1CCC(=C2C(C1)[C@@H](C)CC2)C)(C)C CC=O)OC[C@@H]CCC=CCC7)[C@@H]C)CC5)))))C)))))C)C InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h12,14,16H,6-10H2,1-5H3/t12-,14+,16?/m0/s1 JBVWTNIISBARDE-XNVGXSDDSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 COC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID016515 CID_179592 Teucvin mallotucin a|teucvin|Mallotucin A|Teucvin CID_179592 CHEMBL521585 O=C1O[C@@H]2C3=C1CCC[C@@H]3[C@]1([C@@H](C2)C)C[C@H](OC1=O)c1cocc1 O=CO[C@@H]C=C5CCC[C@@H]6[C@][C@@H]C%10)C))C[C@H]OC5=O)))ccocc5 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14+,15+,19-/m1/s1 XJRMFKRYVTYFPN-UISQBHBMSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 CC1=C(C)COC1=O;COC(=O)C;coc IMPPAT3_PHYID016516 CID_158803 Teuquadrin B teuquadrin b|Teuquadrin B CID_158803 CC(=O)OC[C@@]12C3OC(=O)C1CCCC2C1(C(C3)C)CC(OC1=O)c1cocc1 CC=O)OC[C@@]COC=O)C5CCCC9CCC%11)C))CCOC5=O)))ccocc5 InChI=1S/C22H26O7/c1-12-8-18-22(11-27-13(2)23)15(19(24)29-18)4-3-5-17(22)21(12)9-16(28-20(21)25)14-6-7-26-10-14/h6-7,10,12,15-18H,3-5,8-9,11H2,1-2H3/t12?,15?,16?,17?,18?,21?,22-/m1/s1 JDOMQBSSCDNCMN-LUHFWGALSA-N CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1C23 COC(C)=O;COC(=O)C;coc IMPPAT3_PHYID016517 CID_5368784 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene 1,4,7,-cycloundecatriene,1,5,9,9-tetramethyl-,z,z,z-|1,4,7,-cycloundecatriene, 1,5,9,9-tetramethyl-z,z,z|1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene CID_5368784 C/C/1=C/C/C=C(/C)\C/C=C\C(CC1)(C)C C/C=C/C/C=C/C)\C/C=C\CCC\%11))C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-8,11H,5,9-10,12H2,1-4H3/b11-6-,13-7-,14-8- FVWQAXRELOCFSV-AZDRRDCDSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCC=CCCCC=CC1 C/C=C(/C)C;C/C=C\C IMPPAT3_PHYID016518 CID_21123660 Teuscordinon teuscordinon|Teuscordinon|teuscordinone CID_21123660 CHEMBL2269677 ZINC000006030666 O=C1OC[C@@]23C1=CCC[C@@H]3[C@]1([C@@H](CC2=O)C)C[C@H](OC1=O)c1cocc1 O=COC[C@]C5=CCC[C@@H]6[C@][C@@H]CC%10=O)))C))C[C@H]OC5=O)))ccocc5 InChI=1S/C20H20O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-15H,2,4,7-8,10H2,1H3/t11-,14+,15-,19-,20+/m1/s1 XDLLWFPVEHRTIN-XHMIZYAZSA-N CC1CCC23C(C)CCC4(CC(C5CCCC5)CC4C)C2CCCC13 OC1OCC23C(O)CCC4(CC(C5CCOC5)OC4O)C2CCCC13 O=C1OCC23C(=O)CCC4(CC(c5ccoc5)OC4=O)C2CCC=C13 CC=C1CCOC1=O;CC(=O)C;COC(=O)C;coc IMPPAT3_PHYID016519 CID_159795 Thalidasine thalidasine|Thalidasine CID_159795 CHEMBL506593 CHEBI:9512 ZINC000058639925 COc1cc2CCN([C@@H]3c2c(c1OC)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C COcccCCN[C@@H]c6cc%10OC)))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 SVQMVSCWYACSCP-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 cOC;cOc;CN(C)C IMPPAT3_PHYID016520 CID_156761 Thalpindione Thalpindione CID_156761 ZINC000085985209 COc1cc2CCN([C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C=O COcccCCN[C@@H]c6cc%10O))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C=O InChI=1S/C38H40N2O8/c1-39-14-13-26-27-20-33(45-4)37(46-5)36(26)48-38-34-24(19-32(44-3)35(38)42)12-15-40(21-41)29(34)17-23-8-11-30(43-2)31(18-23)47-25-9-6-22(7-10-25)16-28(27)39/h6-11,18-21,28-29,42H,12-17H2,1-5H3/t28-,29-/m0/s1 CRIBSGNDLYNZDL-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 cOC;cOc;CN(C=O)C;cO;CN(C)C IMPPAT3_PHYID016521 CID_5321919 (-)-Thalrugosaminine thalrugosaminine|Thalrugosaminine CID_5321919 ZINC000161527600 COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)OC)C COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6OC)))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))OC)))))))))))))))C InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 HKAAPKXOAPZXLY-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID016522 CID_5321920 Thalrugosidine thalrugosidine|Thalrugosidine CID_5321920 CHEMBL507858 ZINC000055753309 COc1cc2CCN([C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C COcccCCN[C@@H]c6cc%10O))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 NVIHKJYGMWNYEP-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 cOC;cOc;CN(C)C;cO IMPPAT3_PHYID016523 CID_180979 2-Northalmine (-)2-northalmine CID_180979 COc1cc2CCN[C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10O))OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))C InChI=1S/C36H38N2O6/c1-38-14-12-25-27-20-34(42-4)35(39)36(25)44-33-19-26-23(18-31(33)41-3)11-13-37-28(26)15-22-7-10-30(40-2)32(17-22)43-24-8-5-21(6-9-24)16-29(27)38/h5-10,17-20,28-29,37,39H,11-16H2,1-4H3/t28-,29-/m0/s1 NHMYHHBUVRHDCG-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CNC;cOc;CN(C)C;cO IMPPAT3_PHYID016524 CID_101624073 Thalfoetidine thalfoetidine|Thalfoetidine CID_101624073 ZINC000238761462 COc1c(OC)cc2c3c1Oc1c(OC)c(OC)cc4c1CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4O)cc1)C COccOC))cccc6OccOC))cOC))ccc6CCN[C@H]6CccccOcccC[C@@H]%24NCC%28))C))))ccc6O))))))))cc6))))))))C InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-40(2)29(34)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 QYHUSPGGFPFYMH-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID016525 CHEMSPIDER_10390608 Thalictrogamine Thalictrogamine COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CC4 COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6 InChI=1S/C39H44N2O8/c1-40-10-8-21-14-31(44-3)29(42)18-25(21)27(40)13-24-17-32(45-4)34(47-6)20-30(24)49-35-16-23-12-28-37-22(9-11-41(28)2)15-36(48-7)39(43)38(37)26(23)19-33(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1 HILKIZRODBIOMK-NSOVKSMOSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016526 CID_44584028 Thaligosinine thaligosinine|Thaligosinine CID_44584028 CHEMBL503002 ZINC000042807933 COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5O)cc4)N(C)CCc2c(c(c1OC)OC)OC)C COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6O))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))OC)))))))))))))))C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 FTJWFYHGYQHIHS-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 CN(C)C;cOC;cOc;cO IMPPAT3_PHYID016527 CID_3085252 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))- Thalipine CID_3085252 ZINC000160506940 COc1cc(Oc2cc3C[C@@H]4N(C)CCc5c4c(-c3cc2OC)c(OC)c(c5)OC)c(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC COcccOcccC[C@@H]NC)CCcc6c-c%10cc%14OC)))))cOC))cc6)OC))))))))))))))))ccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC InChI=1S/C39H44N2O8/c1-40-10-8-21-15-32(44-3)30(43)18-25(21)27(40)13-24-14-29(42)33(45-4)20-31(24)49-35-17-23-12-28-37-22(9-11-41(28)2)16-36(47-6)39(48-7)38(37)26(23)19-34(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1 YUHPJUJTENZURH-NSOVKSMOSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016528 CID_133562520 Thalmelatine thalmelatine CID_133562520 COc1cc2-c3c(OC)c(OC)cc4c3C(Cc2cc1Oc1cc(OC)c(cc1C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CC4 COccc-ccOC))cOC))ccc6CCc%10cc%14OcccOC))ccc6C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6 InChI=1S/C40H46N2O8/c1-41-11-9-22-15-32(44-3)30(43)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3/t28-,29?/m1/s1 XNEFHBQMDWILRU-FICMROCWSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016529 CID_99620 Homoaromoline thalrugosamine CID_99620 CHEMBL509855 ZINC000042851784 SCHEMBL2991819 COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6O))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 YJRWQNIRFXVBRB-WDYNHAJCSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID016530 CID_3084401 1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl- thalactamine CID_3084401 COc1cc2c(c(c1OC)OC)ccn(c2=O)C COcccccc6OC)))OC)))ccnc6=O))C InChI=1S/C13H15NO4/c1-14-6-5-8-9(13(14)15)7-10(16-2)12(18-4)11(8)17-3/h5-7H,1-4H3 XFRIKMYFPGKPAP-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1NCCC2CCCCC21 O=c1[nH]ccc2ccccc12 cOC;cn(C)c;c=O IMPPAT3_PHYID016531 CID_100230 Thalmidine o-methylthalicberine|thalicberine, o-methyl|thalmidine CID_100230 CHEBI:38 ZINC000030726936 COc1c(OC)cc2c3c1Oc1cc4CCN([C@H](c4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C COccOC))cccc6OcccCCN[C@H]c6cc%10OC)))))CccccOcccC[C@@H]%21NCC%25))C))))ccc6OC)))))))))cc6))))))))C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 UUURWWVPMHAACP-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID016532 CID_320711 Thalidezine thalidezine CID_320711 COc1c(OC)c2Oc3cc4c(cc3OC)CCN(C4Cc3ccc(Oc4cc(CC5c2c(c1O)CCN5C)ccc4OC)cc3)C COccOC))cOcccccc6OC))))CCNC6CccccOcccCCc%22cc%26O))CCN6C))))))))ccc6OC)))))))))cc6))))))))C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3 UYNHKOIUEXICNQ-UHFFFAOYSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016533 CID_102316663 Dehydrodiscretamine dehydrodiscretamine|Dehydrodiscretamine CID_102316663 ZINC000005999210 COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=CC1=O)OC)O COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O)))))))))OC)))O InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1 XXLNLCVMHJBPLJ-UHFFFAOYSA-O CC1CCC2C(CCC3CC4CCCCC4CC32)C1 OC1CCC2C(CCN3CC4CCCCC4CC23)C1 O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1 CC1=C2C=C(OC)C(=O)C=C2CC[NH+]1C;cOC;cO IMPPAT3_PHYID016534 CID_158095 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- n,o,o-trimethylsparsiflorine CID_158095 CHEMBL455097 COc1ccc2c(-c3c(OC)c(OC)cc4c3[C@H](C2)N(C)CC4)c1 COccccc-ccOC))cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6 InChI=1S/C20H23NO3/c1-21-8-7-13-10-17(23-3)20(24-4)19-15-11-14(22-2)6-5-12(15)9-16(21)18(13)19/h5-6,10-11,16H,7-9H2,1-4H3/t16-/m0/s1 RZERUPREKNWRRD-INIZCTEOSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;CN(C)C IMPPAT3_PHYID016535 CID_442350 Rugosinone rugosinone|Rugosinone CID_442350 CHEBI:8912 COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2 COccOC))cccc6O))C=O)cncccc6ccOCOc5c9 InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3 MMPVUYPJIFYAEK-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCC2CC3CCCC3CC21 OC(C1CCCCC1)C1NCCC2CC3OCOC3CC21 O=C(c1ccccc1)c1nccc2cc3c(cc12)OCO3 cOC;cO;cC(c)=O;cnc;c1cOCO1 IMPPAT3_PHYID016536 CID_167718 Tembetarine tembetarine|Tembetarine CID_167718 CHEBI:134199 ZINC000000345847 COc1ccc(cc1O)C[C@H]1c2cc(O)c(cc2CC[N+]1(C)C)OC COcccccc6O)))C[C@H]cccO)ccc6CC[N+]%10C)C))))))OC InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 ABSDACFLIMOXJY-INIZCTEOSA-O C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cOC;cO;C[N+](C)(C)C IMPPAT3_PHYID016537 CID_44584027 Thalirugidine thalirugidine|Thalirugidine CID_44584027 CHEMBL504612 ZINC000049898467 COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6O))OC)))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6O))OC InChI=1S/C39H46N2O8/c1-40-16-14-26-28(21-34(45-4)38(47-6)36(26)42)30(40)18-23-8-11-25(12-9-23)49-33-20-24(10-13-32(33)44-3)19-31-29-22-35(46-5)39(48-7)37(43)27(29)15-17-41(31)2/h8-13,20-22,30-31,42-43H,14-19H2,1-7H3/t30-,31-/m0/s1 DITCAWDOTGUOAZ-CONSDPRKSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID016538 CID_179390 Talysopine thalisopine|Thalisopine CID_179390 CHEMBL443881 ZINC000044281335 COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6OC)))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))O))))))))))))))C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 QAFGBLDGRLFICB-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID016539 CID_363209 Demethyleneberberine demethyleneberberine|Demethyleneberberine CID_363209 CHEMBL379449 ZINC000000338118 SCHEMBL2742479 MolPort-039-141-934 COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc(c(c3)O)O COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)O))O InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1 HVTCKKMWZDDWOY-UHFFFAOYSA-O C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C;cO IMPPAT3_PHYID016540 CID_199654 1-((4-Methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxyisoquinolinium iodide takatonine iodide CID_199654 CHEMBL312294 COc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2OC)OC.[I-] COcccccc6))Cc[n+]C)cccc6ccOC))cc6OC)))OC.[I-] InChI=1S/C21H24NO4.HI/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14;/h6-11,13H,12H2,1-5H3;1H/q+1;/p-1 YGXKLEJQANTEMR-UHFFFAOYSA-M C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2[nH+]ccc3ccccc23)cc1 cOC;c[n+](C)c;[I-] IMPPAT3_PHYID016541 CID_200148 Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy- thalicberine CID_200148 COc1cc2c3cc1Oc1cc(OC)c(c4c1[C@H](Cc1ccc(c(c1)Oc1ccc(C[C@@H]2N(CC3)C)cc1)O)N(C)CC4)OC COcccccc6OcccOC))ccc6[C@H]Ccccccc6)OccccC[C@@H]%25NCC%27))C))))cc6))))))))O))))))NC)CC6))))))OC InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 LHHQCRRWQAFSJM-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 CN(C)C;cOC;cO;cOc IMPPAT3_PHYID016542 CID_122728 6,6'-Dimethoxy-2,2'-dimethyloxyacanthan-7,12'-diol thalicrine CID_122728 COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C COcccCCNCc6cc%10OcccCCNC6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6O))OC))))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 LFFQVHXIFJLJSP-UHFFFAOYSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016543 CID_5464455 Thalictiin thalictiin CID_5464455 CHEMBL487995 ZINC000013827588 SCHEMBL22680187 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-OBJCFNGXSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID016544 CID_266506 Thalmethine thalmethine CID_266506 MolPort-000-759-271 COc1cc2C3=NCCc2cc1Oc1c2c(CCN(C2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1OC)OC COcccC=NCCc6cc%10OcccCCNC6Ccccccc6)OccccC%27)cc6))))))))O)))))))C))))ccc6OC)))OC InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-26-20-31(40-2)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3 XYCPAFFKEUHURW-UHFFFAOYSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 cOC;cO;cC(=NC)C;cOc;CN(C)C IMPPAT3_PHYID016545 CID_442366 Thalmine thalmine CID_442366 CHEBI:9514 ZINC000030726958 COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10O))OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))C)))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 CASHVZNATRNXDE-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID016546 CID_167937 Adiantifoline adiantifoline CID_167937 CHEBI:2487 ZINC000004098008 COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)N(C)CCc4c(c(c3OC)OC)OC COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1 UEKRHVIBSZVFQN-KYJUHHDHSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;CN(C)C;cOc IMPPAT3_PHYID016547 CID_185953 O-methylthalibrine o-methylthalibrine CID_185953 CHEMBL447344 ZINC000044305583 COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6)OC InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m0/s1 UHYCXSGUNAWVBW-LQJZCPKCSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 cOC;CN(C)C;cOc IMPPAT3_PHYID016548 CID_21606557 Thalicogenin A1 thalicogenin CID_21606557 OC[C@]1(C)[C@@H](O)CC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@H]([C@@H]1CCC(O1)(C)C)C)O)C OC[C@]C)[C@@H]O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@@H]CCCO5)C)C)))))C)))O))))C InChI=1S/C30H50O4/c1-18(20-9-11-25(2,3)34-20)24-19(32)15-28(6)22-8-7-21-26(4,17-31)23(33)10-12-29(21)16-30(22,29)14-13-27(24,28)5/h18-24,31-33H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24+,26+,27-,28+,29-,30+/m1/s1 DFTJVPYGDNTPTD-XDRHZMJUSA-N C1CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 C1COC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 CO;COC IMPPAT3_PHYID016549 CID_156596 Thalistine thalistine|Thalistine CID_156596 COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c1c2OCO1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6OCO5)))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6O))OC InChI=1S/C39H44N2O8/c1-40-15-13-26-28(20-34(44-4)38(46-6)36(26)42)31(40)18-24-9-12-32(43-3)33(19-24)49-25-10-7-23(8-11-25)17-30-29-21-35(45-5)39-37(47-22-48-39)27(29)14-16-41(30)2/h7-12,19-21,30-31,42H,13-18,22H2,1-6H3/t30-,31-/m0/s1 OLUBXTYZCRTRJK-CONSDPRKSA-N C1CC(CC2CCC(CC3CCCC4C5CCCC5CCC34)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4C3CCC3OCOC34)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4c3ccc3c4OCO3)cc2)c1 cOC;CN(C)C;cOc;cO;c1cOCO1 IMPPAT3_PHYID016550 CID_44584065 Thalimirabine thalmirabine CID_44584065 CHEMBL508184 ZINC000049898771 COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(C[C@H]5c6c(Oc(c1OC)c2CCN3C)c(OC)c(c(c6CCN5C)O)OC)cc4)OC COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOC))ccc6CCN%10C)))))O))OC))))))))cc6))))))))OC InChI=1S/C39H44N2O8/c1-40-16-14-25-27-21-32(44-4)36(45-5)35(25)49-37-33-26(34(42)38(46-6)39(37)47-7)15-17-41(2)29(33)18-22-8-11-24(12-9-22)48-31-20-23(19-28(27)40)10-13-30(31)43-3/h8-13,20-21,28-29,42H,14-19H2,1-7H3/t28-,29-/m0/s1 CLAUJNOKVABGOJ-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCCC6C(CCCC56)CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCCC5C(C2)NCCC45)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1cccc3c1CCNC3C2 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID016551 CHEMSPIDER_4479534 Thalphenine Thalphenine COc1cc2CC[N+]([C@@H]3c2c2-c4c(COc12)c1OCOc1cc4C3)(C)C COcccCC[N+][C@@H]c6c-ccCOc%146)))cOCOc5cc9C%13)))))))))))))C)C InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1 CIRTUANNSSIDGZ-AWEZNQCLSA-N C1CC2CCC3CCC4C5CCCC5CC5CC(C1)C2C3C54 C1CC2CCC3OCC4C5OCOC5CC5CC(N1)C2C3C54 c1cc2c3c4c1CC[NH2+]C4Cc1cc4c(c(c1-3)CO2)OCO4 cOC;C[N+](C)(C)C;c1cOCO1 IMPPAT3_PHYID016552 CID_72350 Berberine iodide berberine iodide CID_72350 CHEMBL1985435 SCHEMBL1376273 COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[I-] COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[I-] InChI=1S/C20H18NO4.HI/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 COKBTDHQMKTDCJ-UHFFFAOYSA-M C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 cOC;c[n+](c)C;c1cOCO1;[I-] IMPPAT3_PHYID016553 CID_6451920 Magnoflorine iodide magnoflorine iodide CID_6451920 CHEMBL494052 MolPort-006-069-296 COc1ccc2c(-c3c(O)c(OC)cc4c3[C@H](C2)[N+](C)(C)CC4)c1O.[I-] COccccc-ccO)cOC))ccc6[C@H]C%10)[N+]C)C)CC6))))))))))c6O.[I-] InChI=1S/C20H23NO4.HI/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1 ODRHNGNRVVELAJ-ZOWNYOTGSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+](C)(C)C;[I-] IMPPAT3_PHYID016554 CID_181119 Thaliadanine thaliadanine|Thaliadanine CID_181119 ZINC000161113378 COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CCc4c(c(c3OC)OC)OC COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC InChI=1S/C41H48N2O9/c1-42-12-10-22-16-32(45-3)30(44)19-26(22)28(42)15-24-18-33(46-4)35(48-6)21-31(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(49-7)41(51-9)40(50-8)38(37)27(23)20-34(36)47-5/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1 HSYATSIKOGRUDZ-VMPREFPWSA-N C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 cOC;CN(C)C;cOc;cO IMPPAT3_PHYID016555 CID_5321903 Thaliadine (s)-thaliadine|thaliadine|Thaliadine CID_5321903 ZINC000085835856 COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C=O)OC)N(C)CCc4c(c(c3OC)OC)OC COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C=O))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC InChI=1S/C30H33NO8/c1-31-9-8-18-26-20(31)10-16-11-25(39-21-14-24(35-4)22(33-2)12-17(21)15-32)23(34-3)13-19(16)27(26)29(37-6)30(38-7)28(18)36-5/h11-15,20H,8-10H2,1-7H3/t20-/m0/s1 CTIIMTXWHVNAII-FQEVSTJZSA-N C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 cOC;cOc;cC=O;CN(C)C IMPPAT3_PHYID016556 CID_181168 Thalictine thalictine CID_181168 ZINC000095919025 COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%21)ccc6O))))))))cc6))))))))C)))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 KHNITWQNJMUVRC-KYJUHHDHSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3 cOc;cOC;CN(C)C;cO IMPPAT3_PHYID016557 CID_5282753 trans-5-Octadecenoic acid thalictric acid CID_5282753 SCHEMBL2324967 CCCCCCCCCCCC/C=C/CCCC(=O)O CCCCCCCCCCCC/C=C/CCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13+ AQWHMKSIVLSRNY-BUHFOSPRSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID016558 CID_362568 Thalsimine thalsimine|Thalsimine|thalcimine CID_362568 CHEBI:9515 ZINC000030726960 COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 COcccccc6Occcccc6))CC=NCCcc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6 InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1 YWNUNVSMOKMJMG-LJAQVGFWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 cOC;cOc;cC(=NC)C;CN(C)C IMPPAT3_PHYID016559 CID_102405304 Thalictrinine thalictrinine CID_102405304 ZINC000085976849 COc1cc(O)c2cc1Oc1ccc(cc1)C(=O)c1nccc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 COcccO)ccc6Occcccc6))C=O)cncccc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6 InChI=1S/C38H36N2O9/c1-40-14-12-24-32-26(40)15-22-17-30(29(44-3)19-27(22)41)48-23-9-7-20(8-10-23)34(42)33-25-18-31(28(43-2)16-21(25)11-13-39-33)49-36(32)38(47-6)37(46-5)35(24)45-4/h7-11,13,16-19,26,41H,12,14-15H2,1-6H3/t26-/m0/s1 BRQCGUYNOJNRAV-SANMLTNESA-N CC1C2CCC(CC2)CC2CCCC(C2)CC2CCCC3CCCC(CC4CCC5CCCC1C5C4)C32 OC1C2CCC(CC2)OC2CCCC(C2)CC2NCCC3CCCC(OC4CCC5CCNC1C5C4)C32 O=C1c2ccc(cc2)Oc2cccc(c2)CC2NCCc3cccc(c32)Oc2ccc3ccnc1c3c2 cOC;cO;cOc;cC(=O)c;cnc;CN(C)C IMPPAT3_PHYID016560 CID_101631770 Thalictoside A thalictoside a|Thalictoside A CID_101631770 OC/C(=C\CC([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O)/C OC/C=C\CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))C)))))C))O))))/C InChI=1S/C48H80O16/c1-22(19-49)9-10-27(50)23(2)26-13-15-46(8)30-12-11-29-44(5,6)31(14-16-47(29)21-48(30,47)18-17-45(26,46)7)63-42-39(58)36(55)40(25(4)61-42)64-43-38(57)35(54)33(52)28(62-43)20-59-41-37(56)34(53)32(51)24(3)60-41/h9,23-43,49-58H,10-21H2,1-8H3/b22-9-/t23-,24+,25+,26+,27?,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45+,46-,47+,48-/m0/s1 NEXOJELFRVHFMW-DIFNOWTOSA-N C1CCC(CCC2CCCC(CC3CCC(CC4CCC56CC57CCC5CCCC5C7CCC6C4)CC3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 CO;C/C=C(\C)C;CO[C@@H](C)OC IMPPAT3_PHYID016561 CID_101632351 Thalictoside C thalictoside c|Thalictoside C CID_101632351 OC/C(=C\CC([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O)/C OC/C=C\CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))))))))))))C)))))C))O))))/C InChI=1S/C54H90O21/c1-23(19-55)9-10-28(57)24(2)27-13-15-52(8)32-12-11-31-50(5,6)33(14-16-53(31)22-54(32,53)18-17-51(27,52)7)73-47-43(67)40(64)44(26(4)70-47)74-49-45(75-48-42(66)37(61)34(58)25(3)69-48)39(63)36(60)30(72-49)21-68-46-41(65)38(62)35(59)29(20-56)71-46/h9,24-49,55-67H,10-22H2,1-8H3/b23-9-/t24-,25-,26+,27+,28?,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,51+,52-,53+,54-/m0/s1 ZVQYCHMNZFFTTA-LZHBMSMKSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCC56CC57CCC5CCCC5C7CCC6C4)CC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 CO;C/C=C(\C)C;CO[C@@H](C)OC IMPPAT3_PHYID016562 CID_129021 Northalibroline northalibroline CID_129021 COc1ccc2c(c1)C[C@@H](N([C@H]2Cc1ccc(c(c1)Oc1ccc(cc1)CC1NCCc2c1cc(O)c(c2)OC)O)C)O COcccccc6)C[C@@H]N[C@H]6Ccccccc6)Occcccc6))CCNCCcc6ccO)cc6)OC))))))))))))))))))O)))))))C))O InChI=1S/C35H38N2O6/c1-37-30(27-10-9-26(41-2)17-24(27)19-35(37)40)15-22-6-11-31(38)34(16-22)43-25-7-4-21(5-8-25)14-29-28-20-32(39)33(42-3)18-23(28)12-13-36-29/h4-11,16-18,20,29-30,35-36,38-40H,12-15,19H2,1-3H3/t29?,30-,35-/m0/s1 GREGWBBWKKBCEU-PWXALIIZSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 cOC;cO;C[C@H](O)N(C)C;cOc;CNC IMPPAT3_PHYID016563 CID_100231 Obaberine obaberine CID_100231 CHEMBL464525 CHEBI:7712 ZINC000030726940 COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 FBCXFKWMGIWMJQ-IHLOFXLRSA-N C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cOc IMPPAT3_PHYID016564 CID_15286471 Preocoteine N-oxide preocoteine n-oxide CID_15286471 ZINC000014639532 COc1cc2-c3c(O)c(OC)c(c4c3[C@H](Cc2cc1OC)[N+]([O-])(C)CC4)OC COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+][O-])C)CC6))))))OC InChI=1S/C21H25NO6/c1-22(24)7-6-12-17-14(22)8-11-9-15(25-2)16(26-3)10-13(11)18(17)19(23)21(28-5)20(12)27-4/h9-10,14,23H,6-8H2,1-5H3/t14-,22?/m0/s1 OSXSNRJLKQQRJZ-XLEXHMCLSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;cO;C[N+]([O-])(C)C IMPPAT3_PHYID016565 CID_199655 Isoquinolinium, 5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl- takatonine|Takatonine CID_199655 CHEMBL1183679 COc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2OC)OC COcccccc6))Cc[n+]C)cccc6ccOC))cc6OC)))OC InChI=1S/C21H24NO4/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1 QEYACURRVKYESS-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2[nH+]ccc3ccccc23)cc1 cOC;c[n+](C)c IMPPAT3_PHYID016566 CID_181849 Thalbadensine thalbadenzine CID_181849 ZINC000140861629 COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10O))OC)))))CccccOcccC%21)ccc6O))))))))cc6))))))))C)))))))))))C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(42-4)35(40)36(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29-/m0/s1 ZRNIZOULGIUTLR-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID016567 CID_181848 Thalflavidine thalfavidine CID_181848 COc1c(OC)c(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2 COccOC))cCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5 InChI=1S/C22H21NO6/c1-23(2)8-7-13-12-6-5-11-9-14-19(28-10-27-14)17-15(11)16(12)20(29-22(17)24)21(26-4)18(13)25-3/h5-6,9H,7-8,10H2,1-4H3 KCEUUUCPDCYSTM-UHFFFAOYSA-N CC1CC2CCCC3CCC4CC5CCCC5C1C4C32 OC1OC2CCCC3CCC4CC5OCOC5C1C4C32 O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5 cOC;CN(C)C;coc;c=O;c1cOCO1 IMPPAT3_PHYID016568 CID_3084484 Thalfine thalfine CID_3084484 ZINC000085976800 COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(Cc5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6ccn5)OC)cc4)OC COccc[C@@H]Ccccccc6)OccccCcccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9ccn%13))))OC))))))))))))cc6))))))))OC InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(44-5)34(24)48-36-32-25(33(43-4)37-38(36)46-20-45-37)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1 OSOKLEWJPLGVBW-NDEPHWFRSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31 c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cc4c(c(c13)Oc1cccc3c1CCNC3C2)OCO4 cOC;c1cOCO1;cnc;cOc;CN(C)C IMPPAT3_PHYID016569 CID_181110 Thalphinine thalfinine CID_181110 ZINC000161113029 COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(C[C@H]5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6CCN5C)OC)cc4)OC COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9CCN%13C)))))OC))))))))))))cc6))))))))OC InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/t28-,29-/m0/s1 YPVVVGJEVFEYOG-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cccc3c1CCNC3C2)OCO4 cOC;c1cOCO1;CN(C)C;cOc IMPPAT3_PHYID016570 CID_441952 Thalicoside A thalicoside a CID_441952 CHEBI:9510 OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]34[C@H]2CC[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H]([C@H](CC=C(C)C)O)C)O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@@][C@H]6CC[C@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@H]CC=CC)C))))O))C)))O))))C))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1 DWONHNNHWHSAHV-JJMLNUPDSA-N C1CCC(CCC2C(CC3CCCCC3)CCC34CC35CCC3CCCC3C5CCC24)CC1 C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1 C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1 CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID016571 CID_11245138 Thalicthuberine thalicthuberine CID_11245138 CHEMBL518852 COc1cc(CCN(C)C)c2c(c1OC)c1cc3OCOc3cc1cc2 COcccCCNC)C))))ccc6OC)))cccOCOc5cc9cc%13 InChI=1S/C21H23NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h5-6,9-11H,7-8,12H2,1-4H3 DDCILWXYWBKXKC-UHFFFAOYSA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CCC2C(C1)CCC1CC3OCOC3CC12 c1ccc2c(c1)ccc1cc3c(cc12)OCO3 cOC;CN(C)C;c1cOCO1 IMPPAT3_PHYID016572 CID_10031670 Thaligrisine thaligrisine CID_10031670 CHEMBL1186148 ZINC000044351713 COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))))))))C[C@H]NC)CCcc6ccO)cc6)OC InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/s1 ZKGBUDJODLZAHS-IOWSJCHKSA-N C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 CN(C)C;cOC;cOc;cO IMPPAT3_PHYID016573 CID_158703 Methanone, (4-methoxyphenyl)(5,6,7-trimethoxy-1-isoquinolinyl)- thalimicrinone CID_158703 CHEMBL73924 ZINC000006018212 SCHEMBL9184934 COc1ccc(cc1)C(=O)c1nccc2c1cc(OC)c(c2OC)OC COcccccc6))C=O)cncccc6ccOC))cc6OC)))OC InChI=1S/C20H19NO5/c1-23-13-7-5-12(6-8-13)18(22)17-15-11-16(24-2)20(26-4)19(25-3)14(15)9-10-21-17/h5-11H,1-4H3 XQBHRWCIOAUHCK-UHFFFAOYSA-N CC(C1CCCCC1)C1CCCC2CCCCC21 OC(C1CCCCC1)C1NCCC2CCCCC21 O=C(c1ccccc1)c1nccc2ccccc12 cOC;cC(c)=O;cnc IMPPAT3_PHYID016574 CID_102148178 Thaliphylline thaliphylline CID_102148178 ZINC000135841966 COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2CCN([C@H](c2cc1OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C COcccCCN[C@@H]c6cc%10O))OcccCCN[C@H]c6cc%10OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))C)))))))))))C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-31(42-4)21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 XHVRQOOXGBHNFA-VMPREFPWSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc IMPPAT3_PHYID016575 CID_5321915 Thaliracebine thaliracebine CID_5321915 ZINC000085541015 COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc1OCOc1c2OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOCOc5c9OC)))))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6)OC InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3/t31-,32-/m0/s1 DNVRACCNTZAQFE-ACHIHNKUSA-N C1CC(CC2CCC(CC3CCCC4CC5CCCC5CC34)CC2)CC(CC2CCCC3CCCCC32)C1 C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CC5OCOC5CC43)CC2)C1 c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4cc5c(cc43)OCO5)cc2)c1 cOC;CN(C)C;cOc;c1cOCO1 IMPPAT3_PHYID016576 CID_56842063 Thalmelatidine thalmelatidine CID_56842063 COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c1c2OCO1)OC)N(C)CCc4c(c(c3OC)OC)OC COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6OCO5))))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC InChI=1S/C42H48N2O10/c1-43-12-10-24-27(19-35(48-6)40-39(24)52-21-53-40)28(43)15-23-17-31(45-3)33(47-5)20-30(23)54-34-16-22-14-29-36-25(11-13-44(29)2)38(49-7)42(51-9)41(50-8)37(36)26(22)18-32(34)46-4/h16-20,28-29H,10-15,21H2,1-9H3/t28-,29-/m0/s1 YYZACKWTIGSSRG-VMPREFPWSA-N C1CCC(CC2CCCC3C4CCCC4CCC23)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3C2CCC2OCOC23)C1 c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3c2ccc2c3OCO2)c1 cOC;c1cOCO1;CN(C)C;cOc IMPPAT3_PHYID016577 CID_101428567 Thalsivasine thalsivasine CID_101428567 ZINC000085977360 COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2CCN=C(c2cc1OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C COcccCCN[C@@H]c6cc%10O))OcccCCN=Cc6cc%10OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))))))))))))C InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-26-20-30(41-3)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m0/s1 JFSKADBFGYJFML-NDEPHWFRSA-N C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43 C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31 c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3 cOC;CN(C)C;cO;cOc;cC(=NC)C IMPPAT3_PHYID016578 CID_102274097 Uskudaramine uskudaramine CID_102274097 ZINC000238769257 COc1cc2-c3c4[C@H](Cc2c(c1O)c1cc(ccc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)N(C)CCc4c(c(c3OC)OC)OC COccc-cc[C@H]Cc6cc%10O))cccccc6O))))C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))NC)CCc6ccc%10OC)))OC)))OC InChI=1S/C39H44N2O8/c1-40-12-10-21-16-31(45-3)30(43)18-23(21)27(40)15-20-8-9-29(42)26(14-20)33-24-17-28-34-22(11-13-41(28)2)37(47-5)39(49-7)38(48-6)35(34)25(24)19-32(46-4)36(33)44/h8-9,14,16,18-19,27-28,42-44H,10-13,15,17H2,1-7H3/t27-,28-/m0/s1 HELOFLQDAYUREM-NSOVKSMOSA-N C1CCC2C(C1)CCCC2CC1CCCC(C2CCCC3C2CC2CCCC4CCCC3C42)C1 C1CCC2C(C1)CCNC2CC1CCCC(C2CCCC3C2CC2NCCC4CCCC3C42)C1 c1cc(CC2NCCc3ccccc32)cc(-c2cccc3c2CC2NCCc4cccc-3c42)c1 cOC;CN(C)C;cO IMPPAT3_PHYID016579 CID_100020 Thaliporphine thaliporphine CID_100020 SCHEMBL177988 COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1OC)N(C)CC4 COccc-ccO)cOC))ccc6CCc%10cc%14OC))))))NC)CC6 InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3 SAERKXUSZPTMCQ-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1NCCc3cccc-2c31 cOC;cO;CN(C)C IMPPAT3_PHYID016580 CID_182266 Thaliglucinone thaliglucinone CID_182266 COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2 COcccCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5 InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3 ZLVXQJKCDNGHDK-UHFFFAOYSA-N CC1CC2CCCC3CCC4CC5CCCC5C1C4C32 OC1OC2CCCC3CCC4CC5OCOC5C1C4C32 O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5 cOC;CN(C)C;coc;c=O;c1cOCO1 IMPPAT3_PHYID016581 CID_15953986 Cryptostrobin cryptostrobin|Cryptostrobin CID_15953986 SCHEMBL663034 Oc1cc(O)c2c(c1C)OC(CC2=O)c1ccccc1 OcccO)ccc6C))OCCC6=O)))cccccc6 InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3 QSRIZZQWNHKERT-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cO;cOC;cC(=O)C IMPPAT3_PHYID016582 CID_80220 1-Methylxanthine methylxanthine CID_80220 CHEMBL1250 CHEBI:68444 ZINC000013517144 7EE8WCA32U SCHEMBL10996 MolPort-003-824-632 Cn1c(=O)[nH]c2c(c1=O)[nH]cn2 Cnc=O)[nH]ccc6=O))[nH]cn5 InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) MVOYJPOZRLFTCP-UHFFFAOYSA-N CC1CC(C)C2CCCC2C1 OC1NC(O)C2NCNC2N1 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 cn(C)c;c=O;c[nH]c;cnc IMPPAT3_PHYID016583 CID_12278 1-Methylbutyl acetate 2-pentyl acetate CID_12278 B570113U4Q SCHEMBL97889 MolPort-006-112-138 CCCC(OC(=O)C)C CCCCOC=O)C)))C InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3 GQKZRWSUJHVIPE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016584 CHEMSPIDER_454883 2-Pentyl propionate 2-pentyl propionate CCCC(OC(=O)CC)C CCCCOC=O)CC))))C InChI=1S/C8H16O2/c1-4-6-7(3)10-8(9)5-2/h7H,4-6H2,1-3H3 IPVKBEOJURLVER-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016585 CID_81591 Heptyl benzoate heptyl benzoate CID_81591 ZINC000001684746 AV223R3A6M SCHEMBL131377 CCCCCCCOC(=O)c1ccccc1 CCCCCCCOC=O)cccccc6 InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3 UMFTYCUYCNMERS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID016586 CID_7817 2,5-Piperazinedione 25-diketopiperazine CID_7817 CHEMBL125229 CHEBI:16535 ZINC000001529518 240L69DTV7 SCHEMBL66638 MolPort-001-768-138 O=C1NCC(=O)NC1 O=CNCC=O)NC6 InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7) BXRNXXXXHLBUKK-UHFFFAOYSA-N CC1CCC(C)CC1 OC1CNC(O)CN1 O=C1CNC(=O)CN1 CNC(=O)C IMPPAT3_PHYID016587 CID_119404 Maculosin cyclol-pro-l-tyr CID_119404 CHEMBL359788 CHEBI:6631 ZINC000001629943 SCHEMBL12035399 MolPort-003-940-854 O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2 O=CN[C@@H]Ccccccc6))O))))))C=O)N[C@H]6CCC5 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 LSGOTAXPWMCUCK-RYUDHWBXSA-N CC1CC(CC2CCCCC2)C(C)C2CCCC12 OC1NC(CC2CCCCC2)C(O)N2CCCC12 O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 CNC(=O)C;cO;CN(C)C(=O)C IMPPAT3_PHYID016588 CID_2775187 1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one populneol CID_2775187 CHEMBL3274354 ZINC000000157820 SCHEMBL1728168 MolPort-001-762-012 CC(=O)c1c(cccc1O)OCc1ccccc1 CC=O)cccccc6O)))))OCcccccc6 InChI=1S/C15H14O3/c1-11(16)15-13(17)8-5-9-14(15)18-10-12-6-3-2-4-7-12/h2-9,17H,10H2,1H3 JLKWVASSCBEYTE-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCC2)CC1 c1ccc(COc2ccccc2)cc1 cO;cC(C)=O;cOC IMPPAT3_PHYID016589 CID_21742 Mansonone C mansonone c|Mansonone C|mansonone c CID_21742 CHEMBL508283 CHEBI:6689 SCHEMBL9863621 CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C CC=Ccccccc6C=O)C%10=O))))C))))CC)C InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 GREWJSSEUGRGIT-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O CC1=CccC(=O)C1=O IMPPAT3_PHYID016590 CID_5321934 Thespesone thespesone|Thespesone CID_5321934 O=C1C(=C(O)c2c(C1=O)c(C)cc1c2C(C)CO1)C O=CC=CO)ccC6=O))cC)ccc6CC)CO5))))))))))C InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3 NBWHNPKICLVSGW-UHFFFAOYSA-N CC1CCC2C3CCCC3CCC2C1C OC1CCC2C3CCOC3CCC2C1O O=C1C=Cc2c(ccc3c2CCO3)C1=O CC1=C(O)ccC(=O)C1=O;cOC IMPPAT3_PHYID016591 CID_5321935 Thespone thespone|Thespone CID_5321935 O=C1C(=Cc2c(C1=O)c(C)cc1c2c(C)co1)C O=CC=CccC6=O))cC)ccc6cC)co5))))))))))C InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3 NOOPZJRIWGLYAJ-UHFFFAOYSA-N CC1CCC2C3CCCC3CCC2C1C OC1CCC2C3CCOC3CCC2C1O O=C1C=Cc2c(ccc3occc23)C1=O CC1=CccC(=O)C1=O;coc IMPPAT3_PHYID016592 CID_44258916 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one kaempferol-5-glucoside CID_44258916 OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(cc2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O))))))O))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13?,15-,17+,19?,21-/m1/s1 ZSDLSQASILNAAH-LQPIGNGESA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID016593 CID_443479 Abietal abietal CID_443479 CHEMBL563793 CHEBI:29509 ZINC000004102264 SCHEMBL2727840 O=C[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C O=C[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CC)C))))))))))C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 HOFSYSONRIGEAC-LWYYNNOASA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CC=O;CC=C(C)C=C(C)C IMPPAT3_PHYID016594 CID_101664501 Alatoside alatoside CID_101664501 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]O)C[C@H]5O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H22O9/c15-4-8-10(18)11(19)12(20)14(22-8)23-13-9-5(1-2-21-13)6(16)3-7(9)17/h1-2,5-20H,3-4H2/t5-,6+,7-,8+,9-,10+,11-,12+,13-,14-/m0/s1 QEFZHWXDJWRKGB-GEFBKXBWSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C IMPPAT3_PHYID016595 CID_24721154 Stilbericoside stilbericoside|Stilbericoside CID_24721154 ZINC000028536479 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@H]2O[C@H]2[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@H]O[C@H]3[C@H]6O))))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H20O10/c15-3-4-6(16)7(17)8(18)13(22-4)24-12-5-9-10(23-9)11(19)14(5,20)1-2-21-12/h1-2,4-13,15-20H,3H2/t4-,5+,6-,7+,8-,9-,10-,11-,12+,13+,14+/m1/s1 PWZIGDMWDRKORM-VYCVTKFNSA-N C1CCC(CC2CCCC3CC4CC4C23)CC1 C1CCC(OC2OCCC3CC4OC4C32)OC1 C1=CC2CC3OC3C2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@@H]1O[C@@H]1C IMPPAT3_PHYID016596 CID_101664502 Thunaloside thunaloside|Thunaloside CID_101664502 ZINC000238773039 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](CO)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]CO))[C@H]C5)O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H24O9/c16-4-7-8(18)3-6-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6-,7-,8-,9+,10-,11+,12-,13+,14-,15-/m0/s1 GCWUDVRYCRPVLH-JWCVOPGOSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C IMPPAT3_PHYID016597 CID_101664500 Thunbergioside thunbergioside|Thunbergioside CID_101664500 ZINC000255281465 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@H](O)[C@@H]([C@H]3O)Cl)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]O)[C@@H][C@H]5O))Cl))))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H21ClO10/c15-6-8(18)5-12(23-2-1-14(5,22)11(6)21)25-13-10(20)9(19)7(17)4(3-16)24-13/h1-2,4-13,16-22H,3H2/t4-,5+,6+,7-,8-,9+,10-,11-,12+,13+,14+/m1/s1 XPQICTJAJUZIGE-LIHLBRGYSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2CCCC2C(OC2CCCCO2)O1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;CCl IMPPAT3_PHYID016598 CID_8177 2-(2-Butoxyethoxy)ethanol 2-(2-butoxyethoxy)-ethanol CID_8177 CHEMBL1904721 ZINC000001600070 9TB90IYC0E SCHEMBL15619 MolPort-003-925-285 CCCCOCCOCCO CCCCOCCOCCO InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3 OAYXUHPQHDHDDZ-UHFFFAOYSA-N CO;COC IMPPAT3_PHYID016599 CID_31288 2-(2-Butoxyethoxy)ethyl acetate 2-(2-butoxyethoxy)-ethanol acetate CID_31288 CHEMBL1892052 ZINC000001680748 U6UTS77LXB SCHEMBL48354 MolPort-003-930-011 CCCCOCCOCCOC(=O)C CCCCOCCOCCOC=O)C InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3 VXQBJTKSVGFQOL-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID016600 CID_44260064 5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside 5,4'-dihydroxy-6,7,8,3'-tetramethoxyflavone CID_44260064 COc1cc(ccc1O[C@@H]1O[C@H](O)[C@@H](C(C1O)O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC COcccccc6O[C@@H]O[C@H]O)[C@@H]CC6O))O))O)))))))))ccc=O)cco6)cOC))ccc6O))OC)))OC InChI=1S/C24H26O13/c1-31-13-7-9(5-6-11(13)36-24-18(29)16(27)17(28)23(30)37-24)12-8-10(25)14-15(26)20(32-2)22(34-4)21(33-3)19(14)35-12/h5-8,16-18,23-24,26-30H,1-4H3/t16?,17-,18?,23+,24-/m1/s1 BBHKQHVCDAATJD-ODQLMNOUSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 cO;cOC;cO[C@@H](C)O[C@H](O)C;CO;c=O;coc IMPPAT3_PHYID016601 CID_6429690 Ethyleugenol Ethyl eugenol CID_6429690 CHEMBL2270962 ZINC000019862603 SCHEMBL357018 CCOc1ccc(cc1OC)CC=C CCOcccccc6OC))))CC=C InChI=1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,7-9H,1,5-6H2,2-3H3 OTMFQLIUPDESAI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;C=CC IMPPAT3_PHYID016602 CID_440186 4-(beta-D-glucosyloxy)benzoic acid 4-beta-d-glucoside-hydroxybenzoic-acid CID_440186 CHEBI:16741 ZINC000004096269 OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1 XSSDYIMYZONMBL-BZNQNGANSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cC(=O)O IMPPAT3_PHYID016603 CID_86128542 2,6,6-Trimethyl-4-(tert-butylperoxy)bicyclo[3.1.1]hepta-2-ene 2,6,6-trimethyl-bicyclo(3,1,1)-hepta-2-ene CID_86128542 CC1=CC(OOC(C)(C)C)C2CC1C2(C)C CC=CCOOCC)C)C))))CCC6C4C)C InChI=1S/C14H24O2/c1-9-7-12(15-16-13(2,3)4)11-8-10(9)14(11,5)6/h7,10-12H,8H2,1-6H3 ATIMCIZAWRGFPL-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C;COOC IMPPAT3_PHYID016604 CID_5319724 Acetic acid 2-methyl-6-methylene-2,7-octadienyl ester myrcen-8-yl acetate CID_5319724 ZINC000033832739 SCHEMBL1254812 C=CC(=C)CC/C=C(/COC(=O)C)\C C=CC=C)CC/C=C/COC=O)C))))\C InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,1-2,6-7,9H2,3-4H3/b11-8+ YGUUXLXMTKARJN-DHZHZOJOSA-N C=CC(=C)C;C/C=C(/C)C;COC(C)=O IMPPAT3_PHYID016605 CID_572127 3,5-Heptadienal, 2-ethylidene-6-methyl- 2-­ethylidene-­6-­methyl-­3,5-­heptadienal|3,5-Heptadienal, 2-ethylidene-6-methyl- CID_572127 CC=C(C=CC=C(C)C)C=O CC=CC=CC=CC)C)))))C=O InChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4-8H,1-3H3 GNLLTRIMWRZWBF-UHFFFAOYSA-N CC=C(C=O)C=CC=C(C)C IMPPAT3_PHYID016606 CHEMSPIDER_91388 Isocyclocitral isocyclocitral O=CC1C(C)CC(=CC1C)C O=CCCC)CC=CC6C)))C InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3 YJSUCBQWLKRPDL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID016607 CID_23497921 2-Hydroxypropyl 2-ethylhexanoate 2-hydroxypropyl 2-ethylhexanoate CID_23497921 SCHEMBL2316277 MolPort-006-130-837 CCCCC(C(=O)OCC(O)C)CC CCCCCC=O)OCCO)C)))))CC InChI=1S/C11H22O3/c1-4-6-7-10(5-2)11(13)14-8-9(3)12/h9-10,12H,4-8H2,1-3H3 RCYYLBZELJCFBT-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID016608 CID_545581 1,2-Dimethylpropyl 2-ethylhexanoate 1,2-dimethylpropyl 2-ethylhexanoate CID_545581 CCCC(CC(=O)OC(C(C)C)C)CC CCCCCC=O)OCCC)C))C)))))CC InChI=1S/C13H26O2/c1-6-8-12(7-2)9-13(14)15-11(5)10(3)4/h10-12H,6-9H2,1-5H3 QDOWVGVMLSTSNC-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016609 CID_5367698 cis-3-Hexenyl phenylacetate cis-3-hexenyl phenylacetate CID_5367698 ZINC000012153042 8XZ0MZ4575 SCHEMBL872940 CC/C=C\CCOC(=O)Cc1ccccc1 CC/C=C\CCOC=O)Ccccccc6 InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3- FJKFIIYSBXHBCT-ARJAWSKDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C;COC(C)=O IMPPAT3_PHYID016610 CID_641351 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene- 4-methylene isophorone CID_641351 D5MU2X8KSH SCHEMBL11607730 O=C1C=C(C)C(=C)C(C1)(C)C O=CC=CC)C=C)CC6)C)C InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3 MCGQFKNFKWPWAA-UHFFFAOYSA-N CC1CCC(C)CC1 CC1CCC(O)CC1 C=C1C=CC(=O)CC1 C=C1CCC(=O)C=C1C IMPPAT3_PHYID016611 CID_442369 Tiliacorine tiliacorinine|tiliacorine CID_442369 CHEMBL2017489 CHEBI:9597 ZINC000028538573 SCHEMBL21807735 COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6))))))))C))))))))))))C InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 DQIJJKSVYLLDQW-NSOVKSMOSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016612 CID_53265 Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, chloride, (R)- magnocurarine chloride CID_53265 COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C.[Cl-] COcccCC[N+][C@@H]c6cc%10O))))Ccccccc6))O)))))))C)C.[Cl-] InChI=1S/C19H23NO3.ClH/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13;/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22);1H/t17-;/m1./s1 VPFXIJWKEYUDJZ-UNTBIKODSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(CC2[NH2+]CCc3ccccc32)cc1 cOC;C[N+](C)(C)C;cO;[Cl-] IMPPAT3_PHYID016613 CID_630659 Isotiliarine nortiliacorine a CID_630659 COc1cc2CCN(C3c2c2c1Oc1cc4CCNC(c4cc1O2)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C COcccCCNCc6cc%10OcccCCNCc6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6)))))))))))))))))))C InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3 DOUULZLWVARYRD-UHFFFAOYSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cO;CN(C)C;cOc;CNC IMPPAT3_PHYID016614 CID_76315750 Tiliageine tiliageine CID_76315750 CHEMBL2262394 ZINC000103287602 COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(-c4cc(C3)ccc4OC)c2)O)C)cc(c1O)OC)C COcccCCN[C@H]c6cc%10OcccCCN[C@H]6Cccccc-cccC%22)ccc6OC))))))))c6))O)))))))C))))ccc6O))OC))))))))))))C InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1 YZGZHFUKHPDLOJ-WDYNHAJCSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016615 CID_14527219 2'-Nortiliacorinine 2'-nortiliacorinine|2'-nor-tiliacorinine CID_14527219 CHEMBL2017490 ZINC000028538631 COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN[C@H](c4cc1O2)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6)))))))))))))))))))C InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1 DOUULZLWVARYRD-SVBPBHIXSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cO;CN(C)C;cOc;CNC IMPPAT3_PHYID016616 CID_14527214 Tiliaresine tiliaresine CID_14527214 ZINC000238738628 COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1N(C)CCc3c1cc1Oc4c5[C@H](C2)N(C)CCc5c(cc4Oc1c3)OC COcccccc6-cccccc6O))))C[C@@H]NC)CCcc6ccOcc[C@H]C%20)NC)CCc6ccc%10Oc%14c%18)))))OC InChI=1S/C36H36N2O5/c1-37-11-9-22-17-32-33-18-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-35-23(10-12-38(28)2)31(41-4)19-34(42-32)36(35)43-33/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 OZRDZWNMHMHRQG-NSOVKSMOSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cOc;cO;CN(C)C IMPPAT3_PHYID016617 CID_190390 Yanangcorinin yanangcorinine CID_190390 ZINC000028539684 COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(-c2cc(C3)ccc2O)c(OC)cc1)C)C COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))Cccc-cccC%20)ccc6O)))))))cOC))cc6))))))))C))))))))))))C InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-21-6-8-30(40-3)26(14-21)25-13-20(5-7-29(25)39)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 MMGBHVBJOIKWMF-NSOVKSMOSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cO;CN(C)C;cOc IMPPAT3_PHYID016618 CID_184528 Yanangin yanangine CID_184528 COc1c2Oc3cc4CCN(C5c4cc3Oc2c2c(c1O)CCN(C2Cc1ccc(c(-c2cc(C5)ccc2O)c1)OC)C)C COccOcccCCNCc6cc%10Oc%14ccc%18O))CCNC6Cccccc-cccC%22)ccc6O)))))))c6))OC))))))))C))))))))))))C InChI=1S/C36H36N2O6/c1-37-11-9-21-17-30-31-18-23(21)26(37)15-19-5-7-28(39)24(13-19)25-14-20(6-8-29(25)41-3)16-27-32-22(10-12-38(27)2)33(40)35(42-4)36(44-30)34(32)43-31/h5-8,13-14,17-18,26-27,39-40H,9-12,15-16H2,1-4H3 SKVLZQWBNXMJEZ-UHFFFAOYSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2 cOC;cOc;cO;CN(C)C IMPPAT3_PHYID016619 CID_149348 Tilitriandrin tilitriandrine CID_149348 COc1cc2CCN(C3c2c(c1O)Oc1cc2C(NCCc2cc1OC)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C COcccCCNCc6cc%10O))OcccCNCCc6cc%10OC))))))))Cccc-cccC%16)ccc6OC))))))))cO)cc6)))))))))))))))C InChI=1S/C36H38N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,27-28,37,39-40H,9-12,15-16H2,1-4H3 IXKWJOUSNXVCKD-UHFFFAOYSA-N C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31 C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 c1cc2cc(c1)-c1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 cOC;CN(C)C;cO;cOc;CNC IMPPAT3_PHYID016620 CID_15934414 Tinocrisposide borapetoside c|tinocrisposide|Tinocrisposide CID_15934414 CHEMBL1097581 ZINC000049784021 SCHEMBL226074 OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=CCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 RBPCODNTTHTSFN-ZDMQDBCMSA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12 CO;CO[C@@H](C)OC;COC(=O)C;CC=C(C(=O)OC)C;coc IMPPAT3_PHYID016621 CID_102451916 Cordifolide A cordifolide CID_102451916 ZINC000169663472 OC[C@H]1O[C@@H](OCCS[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCCS[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))ccocc5))))))))))))))C))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H38O12S/c1-26-10-15(13-5-6-36-12-13)38-23(33)14(26)9-18-27(2)17(26)3-4-19(28(27,35)25(34)40-18)41-8-7-37-24-22(32)21(31)20(30)16(11-29)39-24/h5-6,12,14-22,24,29-32,35H,3-4,7-11H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+,21-,22+,24+,26+,27-,28-/m0/s1 VLSGMHUNRVEKPV-YLFXFDEASA-N CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CCCCC4CCCCC4)CCC2C13 OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(SCCOC4CCCCO4)CCC2C13 O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(SCCOC4CCCCO4)CCC2C13 CO;CO[C@@H](C)OC;CSC;COC(=O)C;coc IMPPAT3_PHYID016622 CID_21636047 Bgufcqcrkifyqv-iftjikkjsa- borapetol a CID_21636047 O=C1O[C@@H](C[C@@]2([C@H]1C[C@@H]1OC(=O)[C@@]3([C@]1([C@H]2CC[C@@H]3O)C)O)C)c1cocc1 O=CO[C@@H]C[C@@][C@H]6C[C@@H]OC=O)[C@@][C@]5[C@H]9CC[C@@H]6O)))))C))O)))))))C)))ccocc5 InChI=1S/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12-,13-,14-,15-,18+,19-,20-/m0/s1 BGUFCQCRKIFYQV-IFTJIKKJSA-N CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13 OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13 O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13 COC(=O)C;CO;coc IMPPAT3_PHYID016623 CID_21636044 Borapetol B borapetol b CID_21636044 ZINC000146801264 COC(=O)C1=C[C@H](O)C[C@@H]2[C@@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1 COC=O)C=C[C@H]O)C[C@@H][C@@]6C)[C@@H]O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 InChI=1S/C21H26O7/c1-20-9-15(11-4-5-27-10-11)28-19(25)13(20)8-17(23)21(2)14(18(24)26-3)6-12(22)7-16(20)21/h4-6,10,12-13,15-17,22-23H,7-9H2,1-3H3/t12-,13+,15-,16-,17-,20+,21-/m0/s1 WMFCEJSQHFTWJN-WLLNXKAUSA-N CC1CC(C2CCCC2)CC2C1CCC1CCCCC12 OC1OC(C2CCOC2)CC2C3CCCCC3CCC12 O=C1OC(c2ccoc2)CC2C1CCC1C=CCCC12 COC(=O)C(=CC)C;CO;COC(=O)C;coc IMPPAT3_PHYID016624 CID_21636215 Borapetoside borapetoside a CID_21636215 CHEMBL1097583 ZINC000049802665 SCHEMBL227570 OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))cccoc5))))))))))))))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13-,14+,15-,16-,17-,18+,19-,20+,22-,24+,25-,26-/m0/s1 GCXIISSOWSXMCD-MZYRCUENSA-N CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CC4CCCCC4)CCC2C13 OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(OC4CCCCO4)CCC2C13 O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(OC4CCCCO4)CCC2C13 CO;CO[C@@H](C)OC;COC(=O)C;coc IMPPAT3_PHYID016625 CID_91884898 methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate borapetoside b CID_91884898 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=C[C@@H]C6)O)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 XUOAZZCHOKUHCF-FVAQCFFJSA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12 CO;CO[C@@H](C)OC;COC(=O)C;COC(=O)C(=CC)C;coc IMPPAT3_PHYID016626 CID_46886851 borapetoside D borapetoside d CID_46886851 CHEMBL1097582 ZINC000095539270 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@@H]ccocc5)))))C[C@]C)[C@H]C[C@@H][C@@][C@H]6CCC=C6C=O)OC))))))))C))OC5=O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1 RDANOZJKKFLLEO-KBAPQYMASA-N CC1CC2CC1C(CC(CC1CCCC(CCC3CCCCC3)C1)C1CCCC1)C1CCCCC21 OC1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)C1CCOC1)C1CCCCC21 O=C1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)c1ccoc1)C1CCC=CC21 CO;CO[C@@H](C)OC;coc;CC=C(C(=O)OC)C;COC(=O)C IMPPAT3_PHYID016627 CID_124578182 Borapetoside E borapetoside e CID_124578182 CHEMBL4203329 ZINC000137875996 MolPort-047-581-913 OC[C@H]1O[C@@H](O[C@@H](c2cocc2)C[C@]2(C)[C@H]3C[C@@H]([C@@]4([C@H]2CCC=C4C(=O)OC)C)OC3=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]ccocc5)))))C[C@]C)[C@H]C[C@@H][C@@][C@H]6CCC=C6C=O)OC))))))))C))OC5=O))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H36O11/c1-26(15-9-19(38-24(15)33)27(2)14(23(32)34-3)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26+,27-/m0/s1 ZXGKLWUOGQDOTD-IYIXDXQLSA-N CC1CC2CC1C(CC(CC1CCCCC1)C1CCCC1)C1CCCCC21 OC1OC2CC1C(CC(OC1CCCCO1)C1CCOC1)C1CCCCC21 O=C1OC2CC1C(CC(OC1CCCCO1)c1ccoc1)C1CCC=CC21 CO;CO[C@@H](C)OC;coc;CC=C(C(=O)OC)C;COC(=O)C IMPPAT3_PHYID016628 CID_101696498 methyl (6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,9,10,10a-hexahydrobenzo[f]isochromene-7-carboxylate borapetoside f CID_101696498 OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)OC(C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C=CC=O)OCC[C@]6[C@H][C@]%10C)C=CCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16?,17-,18+,19+,20-,21+,22-,25+,26-,27+/m1/s1 UQBSOXXWYBLSSJ-DZIODUNCSA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 O=C1OC(c2ccoc2)CC2C1=CC(OC1CCCCO1)C1C=CCCC21 CO;CO[C@@H](C)OC;COC(=O)C(=CC)C;CC=C(C(=O)OC)C;coc IMPPAT3_PHYID016629 CID_15215479 Tinosponone tinosponone|tinosporon CID_15215479 ZINC000238749341 O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2C(=O)C=C[C@H]1O)C)C)c1cocc1 O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6C=O)C=C[C@H]6O))))))C)))))C)))ccocc5 InChI=1S/C19H22O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-4,6,8,10,12,14-16,21H,5,7,9H2,1-2H3/t12-,14-,15+,16+,18-,19+/m0/s1 RKUPDDZLTBYXDN-RSDLCGCGSA-N CC1CC(C2CCCC2)CC2C1CCC1CCCC(C)C12 OC1CCCC2CCC3C(O)OC(C4CCOC4)CC3C12 O=C1OC(c2ccoc2)CC2C1CCC1CC=CC(=O)C12 COC(=O)C;CC=CC(=O)C;CO;coc IMPPAT3_PHYID016630 CID_46879540 Xanosporic acid tinosporic acid|xanosporic acid CID_46879540 COc1c(CC(O)C)c2c3c(CC(O)C)c(oc4c3c3c5c2c(c1O)c(=O)cc5OCOc3cc4O)C(=O)O COccCCO)C)))cccCCO)C)))cocc6ccc%10cc%14O))c=O)cc6OCOc%11cc%15O)))))))))))))))))C=O)O InChI=1S/C28H24O11/c1-9(29)4-11-17-18-12(5-10(2)30)26(28(34)35)39-27-14(32)7-16-21(23(18)27)20-15(37-8-38-16)6-13(31)19(22(17)20)24(33)25(11)36-3/h6-7,9-10,29-30,32-33H,4-5,8H2,1-3H3,(H,34,35) UMSMIPFQWKRZKC-UHFFFAOYSA-N CC1CC2CCCC3CCC4CCCC5C6CCCC1C6C2C3C45 OC1CC2OCOC3CCC4OCCC5C6CCCC1C6C2C3C45 O=c1cc2c3c4c(ccc5occc(c6cccc1c63)c54)OCO2 cOC;cO;cC(=O)O;CO;coc;c=O;cOCOc IMPPAT3_PHYID016631 CID_42607646 Tinosporinone tinosporidine|tinosporinone|Tinosporinone CID_42607646 COc1ccc(c(c1)OC)C(=O)C(C(=O)c1ccc2c(c1)OCO2)C COcccccc6)OC)))C=O)CC=O)cccccc6)OCO5)))))))))C InChI=1S/C19H18O6/c1-11(18(20)12-4-7-15-17(8-12)25-10-24-15)19(21)14-6-5-13(22-2)9-16(14)23-3/h4-9,11H,10H2,1-3H3 YDGCLJLINDCFAM-UHFFFAOYSA-N CC(CC(C)C1CCC2CCCC2C1)C1CCCCC1 OC(CC(O)C1CCC2OCOC2C1)C1CCCCC1 O=C(CC(=O)c1ccc2c(c1)OCO2)c1ccccc1 cOC;cC(C)=O;c1cOCO1 IMPPAT3_PHYID016632 CID_442015 Tinosporin Tinosporin|tinosporin|Tinosporin CID_442015 Molport-046-417-444 O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6[C@H]C=C[C@]6O)C=O)O6)))))))C)))))C)))ccocc5 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1 AALLCALQGXXWNA-QJNFORGASA-N CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 O=C1OC2C=CC1C1CCC3C(=O)OC(c4ccoc4)CC3C21 COC(=O)C;CC=CC;CO;coc IMPPAT3_PHYID016633 CID_14194109 Tinosporaside tinosporaside CID_14194109 ZINC000255288010 OC[C@H]1O[C@@H](O[C@@H]2C=CC(=O)[C@@H]3[C@@]2(C)CC[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C=CC=O)[C@@H][C@@]6C)CC[C@@H][C@@]6C)C[C@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C25H32O10/c1-24-7-5-13-22(31)33-15(12-6-8-32-11-12)9-25(13,2)21(24)14(27)3-4-17(24)35-23-20(30)19(29)18(28)16(10-26)34-23/h3-4,6,8,11,13,15-21,23,26,28-30H,5,7,9-10H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21+,23-,24-,25+/m0/s1 ZXHPKYMQXNHREV-LZLOTQJESA-N CC1CC(C2CCCC2)CC2C1CCC1C(CC3CCCCC3)CCC(C)C12 OC1CCC(OC2CCCCO2)C2CCC3C(O)OC(C4CCOC4)CC3C12 O=C1OC(c2ccoc2)CC2C1CCC1C(OC3CCCCO3)C=CC(=O)C12 CO;CO[C@@H](C)OC;CC=CC(=O)C;COC(=O)C;coc IMPPAT3_PHYID016634 CID_362487 Malabarolide malabarolide CID_362487 O[C@@H]1C[C@H](O)C2[C@H]([C@@H]1O)C1(C)C[C@@H](OC(=O)C1(CC2)O)c1cocc1 O[C@@H]C[C@H]O)C[C@H][C@@H]6O))CC)C[C@@H]OC=O)C6CC%10))O))))ccocc5 InChI=1S/C18H24O7/c1-17-7-13(9-3-5-24-8-9)25-16(22)18(17,23)4-2-10-11(19)6-12(20)15(21)14(10)17/h3,5,8,10-15,19-21,23H,2,4,6-7H2,1H3/t10?,11-,12+,13+,14+,15+,17?,18?/m0/s1 ZINGMSLHDAUDDW-YVHDXGIRSA-N CC1CC(C2CCCC2)CC2C1CCC1CCCCC12 OC1OC(C2CCOC2)CC2C3CCCCC3CCC12 O=C1OC(c2ccoc2)CC2C1CCC1CCCCC12 CO;CC(=O)OC;coc IMPPAT3_PHYID016635 CID_101632302 Menispermacide menispermacide|Menispermacide CID_101632302 O=C1O[C@H](C[C@]2([C@@H]1C[C@H]1OC(=O)[C@@]34[C@@]1([C@H]2CC[C@H]4O3)C)C)c1cocc1 O=CO[C@H]C[C@][C@@H]6C[C@H]OC=O)[C@][C@@]5[C@H]9CC[C@H]6O7)))))C))))))))C)))ccocc5 InChI=1S/C20H22O6/c1-18-8-12(10-5-6-23-9-10)24-16(21)11(18)7-15-19(2)13(18)3-4-14-20(19,26-14)17(22)25-15/h5-6,9,11-15H,3-4,7-8H2,1-2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1 KVBXJYXBQNJSPF-SJOQVHCZSA-N CC1CC(C2CCCC2)CC2C1CC1CC(C)C34CC3CCC2C14 OC1OC(C2CCOC2)CC2C1CC1OC(O)C34OC3CCC2C14 O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C34OC3CCC2C14 COC(=O)C;C[C@H]1O[C@@]12CCOC2=O;coc IMPPAT3_PHYID016636 CID_45359937 Tinosinen tinosinen|Tinosinen CID_45359937 ZINC000100162139 MolPort-005-945-264 OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O OC/C=C/cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1 LPFQFJKAHSGCFJ-LJIKAXRCSA-N C1CCC(CC2CCCC(CC3CCCC3)C2)CC1 C1CCC(OC2CC(OC3CCCO3)CCO2)CC1 c1ccc(OC2CC(OC3CCCO3)CCO2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC;CO[C@@H](OC)C IMPPAT3_PHYID016637 CAS_180965-27-9 Cardiofolioside B cardiofolioside b OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1OC[C@]([C@H]1O)(O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC/C=C/cccOC))ccc6)OC)))O[C@@H]OC[C@][C@H]5O))O)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)18(12)35-21-19(28)22(29,10-33-21)9-32-20-17(27)16(26)15(25)14(8-24)34-20/h3-4,6-7,14-17,19-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16+,17-,19+,20-,21+,22-/m1/s1 XNRNMZHKPPTZBP-AIGGHFQNSA-N C1CCC(CCC2CCC(CC3CCCCC3)C2)CC1 C1CCC(OC2CC(COC3CCCCO3)CO2)CC1 c1ccc(OC2CC(COC3CCCCO3)CO2)cc1 CO;c/C=C/C;cOC;cO[C@@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID016638 CID_5986428 2,4-Pentadienal 2, 4- pentadienal|2,4-pentadienal CID_5986428 ZINC000001692349 XVX50AC1J0 SCHEMBL413716 C=C/C=C/C=O C=C/C=C/C=O InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ PPXGQLMPUIVFRE-ONEGZZNKSA-N C=C/C=C/C=O IMPPAT3_PHYID016639 CID_101915817 Cordioside cordioside|cordioside CID_101915817 ZINC000238766393 OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(O)C(=O)O[C@@H](C[C@]3([C@H]3C2=C(CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@@]O)C=O)O[C@@H]C[C@]6[C@H]C%10=CCCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H34O12/c1-25-8-15(12-6-7-35-11-12)38-24(32)26(25,33)9-16(18-13(22(31)34-2)4-3-5-14(18)25)36-23-21(30)20(29)19(28)17(10-27)37-23/h6-7,11,14-17,19-21,23,27-30,33H,3-5,8-10H2,1-2H3/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26-/m1/s1 CJULHZZXTRTMJU-DCUQFIQASA-N CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1=CCCCC12 CO;CO[C@@H](C)OC;COC(=O)C;COC(=O)C(=C(C)C)C;coc IMPPAT3_PHYID016640 CID_5281501 Tagitinin F tagitinin f|Tagitinin F CID_5281501 CHEBI:9390 ZINC000004098189 MolPort-039-052-442 O=C(C(C)C)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O O=CCC)C))O[C@@H]C[C@]C)C=C[C@@]O5)/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1 XJUPOHKZSDZNBE-QDHYIOMWSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3C=CC(CCC12)O3 CC(=O)OC;C/C(=C/C)[C@@]1(O)C=CCO1;C=C1CCOC1=O IMPPAT3_PHYID016641 CID_11256548 tagitinin C tagitinin c|Tagitinin C CID_11256548 CHEMBL463060 ZINC000101559489 O=C(C(C)C)O[C@@H]1C[C@@](C)(O)/C=C/C(=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C O=CCC)C))O[C@@H]C[C@@]C)O)/C=C/C=O)/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/C InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1 DUQSSEQKLJQACA-FESGBCJUSA-N CC1CCCCCC2C(CC1)CC(C)C2C CC1C(O)OC2CCC(O)CCCCCC21 C=C1C(=O)OC2C=CC(=O)C=CCCCC12 CC(=O)OC;CO;C/C(=C/C)C(=O)/C=C/C;C=C1CCOC1=O IMPPAT3_PHYID016642 CID_9975297 Tirotundin tirotundin CID_9975297 CHEMBL464453 ZINC000040393738 MolPort-039-052-526 O=C(C(C)C)O[C@@H]1C[C@]2(C)CC[C@@](O2)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O O=CCC)C))O[C@@H]C[C@]C)CC[C@@]O5)[C@H]C[C@@H][C@@H]%10C=C)C=O)O5))))))C))O InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1 VKWNXJLVNFOOOS-QNIDSSLUSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2CCC3CCC(CCC12)O3 CC(=O)OC;C[C@](O)(C)OC;C=C1CCOC1=O IMPPAT3_PHYID016643 CHEMSPIDER_10367986 Cyclotagitinin C Cyclotagitinin C O=C(C(C)C)O[C@@H]1C[C@@](C)(O)[C@H]2C(=C(C(=O)C2)C)[C@@H]2[C@@H]1C(=C)C(=O)O2 O=CCC)C))O[C@@H]C[C@@]C)O)[C@H]C=CC=O)C5))C))[C@@H][C@@H]7C=C)C=O)O5 InChI=1S/C19H24O6/c1-8(2)17(21)24-13-7-19(5,23)11-6-12(20)9(3)14(11)16-15(13)10(4)18(22)25-16/h8,11,13,15-16,23H,4,6-7H2,1-3,5H3/t11-,13-,15-,16-,19-/m1/s1 DURWXVUTAMDJGE-SSFGXONLSA-N CC1CC2CCCC3C(C)C(C)CC3C2C1 CC1C(O)OC2C3CC(O)CC3CCCC12 C=C1C(=O)OC2C3=CC(=O)CC3CCCC12 CC(=O)OC;CO;CC1=C(C)CCC1=O;C=C1CCOC1=O IMPPAT3_PHYID016644 CID_101967036 Tagitinin B tagitinin b|Tagitinin B CID_101967036 O=C(C(C)C)O[C@@H]1C[C@]2(C)C[C@@H]([C@@](O2)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)O O=CCC)C))O[C@@H]C[C@]C)C[C@@H][C@@]O5)/C=C\[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O))O InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19+/m1/s1 LTBIOJZYGWJYTH-COZIICTNSA-N CC1CC2CCC3CCC(CCC2C1C)C3 CC1C(O)OC2CCC3CCC(CCC21)O3 C=C1C(=O)OC2C=CC3CCC(CCC12)O3 CC(=O)OC;C/C(=C/C)[C@@](O)(C)OC;C=C1CCOC1=O;CO IMPPAT3_PHYID016645 CID_101628359 (+)-Toddanol (+)-toddanol|toddanol|(+)toddanol CID_101628359 ZINC000014767851 MolPort-039-338-667 COc1cc2oc(=O)ccc2c(c1C[C@H](C(=C)C)O)OC COcccoc=O)ccc6cc%10C[C@H]C=C)C))O))))OC InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m1/s1 RUCHZOCSENTTRO-GFCCVEGCSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;C=C(C)C;CO IMPPAT3_PHYID016646 CID_86005045 5,7-Dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one toddanone|Toddanone CID_86005045 COc1cc2oc(=O)ccc2c(c1CC(=O)C(C)C)OC COcccoc=O)ccc6cc%10CC=O)CC)C)))))OC InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3 UBBJEHXBMMIIEU-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;CC(C)=O IMPPAT3_PHYID016647 CID_101999460 Toddasin toddasin|Toddasin CID_101999460 COc1cc(OC)c2c(c1/C=C/C1(C)CCC=CC1c1c(OC)cc(c3c1oc(=O)cc3)OC)oc(=O)cc2 COcccOC))ccc6/C=C/CC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC)))))))))))))))oc=O)cc6 InChI=1S/C31H30O8/c1-31(15-13-20-23(35-3)16-22(34-2)18-9-11-26(32)38-29(18)20)14-7-6-8-21(31)28-25(37-5)17-24(36-4)19-10-12-27(33)39-30(19)28/h6,8-13,15-17,21H,7,14H2,1-5H3/b15-13+ WDGPQNGHPASOCI-FYWRMAATSA-N CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 cOC;coc;c=O;c/C=C/C;CC=CC IMPPAT3_PHYID016648 CID_160485 Toddalolactone toddalolactone|(+)-toddalolactone CID_160485 CHEMBL2236569 ZINC000005357388 MolPort-000-882-159 COc1cc2oc(=O)ccc2c(c1C[C@H](C(O)(C)C)O)OC COcccoc=O)ccc6cc%10C[C@H]CO)C)C))O))))OC InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 GLWPLQBQHWYKRK-CYBMUJFWSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;CO IMPPAT3_PHYID016649 CID_5316354 Aculeatin aculeatin|aculeatin CID_5316354 COc1cc2oc(=O)ccc2c(c1CC1OC1(C)C)OC COcccoc=O)ccc6cc%10CCOC3C)C))))))OC InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3 DZSSBQWTSOMKDI-UHFFFAOYSA-N CC1CCC2CC(CC3CC3)CCC2C1 OC1CCC2CC(CC3CO3)CCC2O1 O=c1ccc2cc(CC3CO3)ccc2o1 cOC;coc;c=O;CC1OC1(C)C IMPPAT3_PHYID016650 CID_356657 Avicine avicine CID_356657 ZINC000001612238 SCHEMBL13170174 C[n+]1cc2cc3OCOc3cc2c2c1c1cc3OCOc3cc1cc2 C[n+]ccccOCOc5cc9cc%13cccOCOc5cc9cc%13 InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1 IUMDBPMWPHHBDU-UHFFFAOYSA-N C1CC2CC3CCC4C5CC6CCCC6CC5CCC4C3CC2C1 C1OC2CC3CNC4C5CC6OCOC6CC5CCC4C3CC2O1 c1[nH+]c2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4 c[n+](C)c;c1cOCO1 IMPPAT3_PHYID016651 CID_99641 Dihydronitidine dihydronitidine CID_99641 CHEMBL487807 SCHEMBL11749474 COc1cc2-c3ccc4c(c3N(Cc2cc1OC)C)cc1c(c4)OCO1 COccc-cccccc6NCc%10cc%14OC))))))C)))cccc6)OCO5 InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3 MTVOSXTZNVKGIF-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cOC;cN(C)C;c1cOCO1 IMPPAT3_PHYID016652 CID_72819 N-Methylflindersine n-methylflindersine CID_72819 CHEMBL400130 CHEBI:7315 ZINC000000900263 BSN569UDJ0 MolPort-039-338-565 Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C Cnc=O)cC=CCOc6cc%10cccc6))))))))C)C InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 RJZFGBNKPOVCHQ-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1NC2CCCCC2C2OCCCC12 O=c1[nH]c2ccccc2c2c1C=CCO2 cn(C)c;c=O;cC=CC;cOC IMPPAT3_PHYID016653 CID_4501 Nitidine nitidine|Nitidine CID_4501 CHEMBL176008 CHEBI:7578 ZINC000000898732 933301178Z SCHEMBL8014101 COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1 COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9 InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 KKMPSGJPCCJYRV-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;c[n+](C)c;c1cOCO1 IMPPAT3_PHYID016654 CID_12313849 Oxyavicine oxyavicine|Oxyavicine CID_12313849 ZINC000013458939 Cn1c(=O)c2cc3OCOc3cc2c2c1c1cc3OCOc3cc1cc2 Cnc=O)cccOCOc5cc9cc%13cccOCOc5cc9cc%13 InChI=1S/C20H13NO5/c1-21-19-11(3-2-10-4-15-16(5-12(10)19)24-8-23-15)13-6-17-18(26-9-25-17)7-14(13)20(21)22/h2-7H,8-9H2,1H3 NAFSMPFYCYCHSJ-UHFFFAOYSA-N CC1CC2C3CC4CCCC4CC3CCC2C2CC3CCCC3CC12 OC1NC2C3CC4OCOC4CC3CCC2C2CC3OCOC3CC12 O=c1[nH]c2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4 cn(C)c;c=O;c1cOCO1 IMPPAT3_PHYID016655 CID_10046907 Toddacoumaquinone toddacoumaquinone|Toddacoumaquinone CID_10046907 CHEMBL3236000 MolPort-044-754-148 COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1c(OC)cc(c2c1oc(=O)cc2)OC COC=CC=O)ccC6=O))cccc6)C)))ccOC))cccc6oc=O)cc6))))))OC InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3 SQTLGMZYHSFVGI-UHFFFAOYSA-N CC1CCC2CCCC(C3CCCC4C(C)CCC(C)C43)C2C1 OC1CCC2CCCC(C3CCCC4C(O)CCC(O)C43)C2O1 O=C1C=CC(=O)c2c1cccc2-c1cccc2ccc(=O)oc12 COC1=CC(=O)ccC1=O;cOC;coc;c=O IMPPAT3_PHYID016656 CID_5321960 2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)- toddaculin|Toddaculin|toddaculine[5,7-dimethoxy-6-(2-isopentenyl)-coumarin] CID_5321960 CHEMBL3235996 SCHEMBL15941538 MolPort-044-754-147 COc1cc2oc(=O)ccc2c(c1CC=C(C)C)OC COcccoc=O)ccc6cc%10CC=CC)C)))))OC InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3 KRQHZFHWEAJPNO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O;CC=C(C)C IMPPAT3_PHYID016657 CID_15071281 Toddalosin toddalosin CID_15071281 ZINC000096023598 COc1cc(OC)c(c2c1ccc(=O)o2)[C@@H]([C@@H]1[C@H](C=C(CC1(C)C)C)c1c(OC)cc(c2c1oc(=O)cc2)OC)O COcccOC))ccc6ccc=O)o6))))))[C@@H][C@@H][C@H]C=CCC6C)C)))C)))ccOC))cccc6oc=O)cc6))))))OC))))))))O InChI=1S/C32H34O9/c1-16-12-19(26-22(38-6)13-20(36-4)17-8-10-24(33)40-30(17)26)28(32(2,3)15-16)29(35)27-23(39-7)14-21(37-5)18-9-11-25(34)41-31(18)27/h8-14,19,28-29,35H,15H2,1-7H3/t19-,28+,29+/m1/s1 VCSIERORKAMAIV-FWEOMDSASA-N CC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(C)CC43)C2C1 OC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(O)OC43)C2O1 O=c1ccc2cccc(CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1 cOC;coc;c=O;CO;CC(C)=CC IMPPAT3_PHYID016658 CID_11390791 Toddaquinoline toddaquinoline|Toddaquinoline CID_11390791 CHEMBL470880 Oc1cnc2c(c1)ccc1c2cc2OCOc2c1 Occnccc6)cccc6ccOCOc5c9 InChI=1S/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2 NKZCRLAOZWABNB-UHFFFAOYSA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CNC2C(C1)CCC1CC3OCOC3CC12 c1cnc2c(c1)ccc1cc3c(cc12)OCO3 cO;cnc;c1cOCO1 IMPPAT3_PHYID016659 CID_443700 (+/-)-6-Acetonyldihydrochelerythrine 8-acetonyldihydrochelerythrine CID_443700 CHEMBL3810342 CHEBI:31021 MolPort-039-052-581 COc1c(OC)ccc2-c3c(N(C(c12)CC(=O)C)C)c1cc2OCOc2cc1cc3 COccOC))ccc-ccNCc%106)CC=O)C))))C))cccOCOc5cc9cc%13 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3 VGTQLFWIJIABSU-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cOC;cN(C)C;CC(C)=O;c1cOCO1 IMPPAT3_PHYID016660 CID_15940321 8-Hydroxydihydrochelerythrine 8-hydroxydihydrochelerythrine|8-hydroxy-dihydrochelerythrine CID_15940321 CHEMBL3220152 COc1c(OC)ccc2-c3c(N(C(c12)O)C)c1cc2OCOc2cc1cc3 COccOC))ccc-ccNCc%106)O))C))cccOCOc5cc9cc%13 InChI=1S/C21H19NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9,21,23H,10H2,1-3H3 RATMHCJTVBHJSU-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cOC;cC(O)N(C)c;c1cOCO1 IMPPAT3_PHYID016661 CID_10105863 Norbraylin norbraylin|Norbraylin CID_10105863 CHEMBL3235995 ZINC000013379109 MolPort-035-705-760 CC1(C)C=Cc2c(O1)c(O)cc1c2oc(=O)cc1 CCC)C=CccO6)cO)ccc6oc=O)cc6 InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3 OYPWMLRFDXSKJG-UHFFFAOYSA-N CC1CCC2CCC3CCCCC3C2C1 OC1CCC2CCC3OCCCC3C2O1 O=c1ccc2ccc3c(c2o1)C=CCO3 cC=CC;cOC;cO;coc;c=O IMPPAT3_PHYID016662 CID_101893838 8-(3-Oxo-1-butenyl)-5,7-dimethoxy-2H-1-benzopyran-2-one toddalenone|Toddalenone CID_101893838 CHEMBL3426685 ZINC000014767821 COc1cc(OC)c2c(c1/C=C/C(=O)C)oc(=O)cc2 COcccOC))ccc6/C=C/C=O)C)))))oc=O)cc6 InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13(19-3)11-6-7-14(17)20-15(10)11/h4-8H,1-3H3/b5-4+ MNCJDGPGSIIWJA-SNAWJCMRSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c/C=C/C(C)=O;coc;c=O IMPPAT3_PHYID016663 CID_181814 Toonacilin toonacilin CID_181814 CHEBI:9632 ZINC000004097792 COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))[C@H][C@H]OC=O)C)))[C@H]OC=O)C)))[C@@][C@]C6=C))O[C@@H]3C[C@H]6ccocc5))))))))))C InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1 RRBQYKQIAKFGIS-AMVRVENBSA-N CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)CC1 CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3)CC3OC312 C=C1C(C2C=CC(=O)CC2)CCC2C(c3ccoc3)CC3OC132 COC(C)=O;CC(=O)C=CC;CC(=O)OC;C=C(C)[C@@]1(C)O[C@@H]1C;coc IMPPAT3_PHYID016664 CID_12303902 Unii-0V56hxq8N5 (-)-copaene|(-)-alpha-Copaene CID_12303902 ZINC000002555230 0V56HXQ8N5 SCHEMBL194080 MolPort-046-683-722 CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=CC3)C)C)C CC[C@@H]CC[C@@][C@@H][C@H]6[C@H]4C=CC6))C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1 VLXDPFLIRFYIME-BTFPBAQTSA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C IMPPAT3_PHYID016665 CID_5318363 23-Hydroxytoonacilide 23-hydroxytoonacilide CID_5318363 CHEMBL2035089 COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C1=CC(OC1=O)O)C COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))[C@H][C@@H]OC=O)C)))[C@H]OC=O)C)))[C@@][C@]C6=C))O[C@@H]3C[C@H]6C=CCOC5=O)))O)))))))))C InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,23-26,36H,1,12-13H2,2-8H3/t18-,19-,21+,23?,24+,25+,26-,29-,30+,31+/m0/s1 JMIQCHPADBJCET-VKUOMARPSA-N CC1CCC(C2CCC3C(C4CCCC4C)CC4CC43C2C)CC1 CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3O)CC3OC312 C=C1C(C2C=CC(=O)CC2)CCC2C(C3=CCOC3=O)CC3OC132 COC(C)=O;CC(=O)C=CC;CC(=O)OC;C=C(C)[C@@]1(C)O[C@@H]1C;CC1=CC(O)OC1=O IMPPAT3_PHYID016666 CID_6450226 Torilin torilin|Torilin CID_6450226 ZINC000096901442 R81X95X49L C/C=C(\C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=C(C(=O)C2)C)C[C@@H]1C(OC(=O)C)(C)C)/C C/C=C\C=O)O[C@@H]C[C@H]C)[C@@H]C=CC=O)C5))C))C[C@@H]7COC=O)C)))C)C)))))))))))/C InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1 IQWVFAXBJQKUDH-TXCQZRSTSA-N CC1CC2CCCCCC2C1 OC1CC2CCCCCC2C1 O=C1C=C2CCCCCC2C1 C/C=C(/C)C(=O)OC;CC1=C(C)C(=O)CC1;COC(C)=O IMPPAT3_PHYID016667 CID_13715181 Torilolide torilolide|Torilolide CID_13715181 C/C=C(/C(=O)OC/C/1=C/CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C)\C C/C=C/C=O)OC/C=C/CC/C=C/[C@@H]C=CC)C=O)O5)))CC\%10)))))/C)))))))))\C InChI=1S/C20H26O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)11-18-17(10-9-16)15(4)20(22)24-18/h5,8,11,18H,6-7,9-10,12H2,1-4H3/b13-11+,14-5+,16-8+/t18-/m1/s1 KGWAJNHQUWKJGM-CQIUZYDTSA-N CC1CC2CCCCCCCCC2C1 OC1CC2CCCCCCCCC2O1 O=C1C=C2CCC=CCCC=CC2O1 C/C=C(\C)C(=O)OC;C/C=C(/C)C;C/C(C)=C/C;CC1=C(C)C(=O)OC1 IMPPAT3_PHYID016668 CID_5369997 Boronal boronal CID_5369997 ZINC000003881988 FM3V4NH1Y6 SCHEMBL113634 MolPort-000-830-001 O=C/C(=C/CC1=C(C)CCCC1(C)C)/C O=C/C=C/CC=CC)CCCC6C)C)))))))))/C InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+ FJCQUJKUMKZEMH-YRNVUSSQSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C(\C)C=O;CC(=C(C)C)C IMPPAT3_PHYID016669 CID_569166 2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol 2-methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)but-2-en-1-ol CID_569166 SCHEMBL9267380 OCC(=CCC1=C(C)CCCC1(C)C)C OCC=CCC=CC)CCCC6C)C)))))))))C InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,15H,5-6,8-10H2,1-4H3 WQRBKVJYXWPIHN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID016670 CID_119867 3,7,11,15-Tetramethylhexadec-1-yn-3-ol dehydroisophytol CID_119867 SCHEMBL4432004 MolPort-000-709-655 C#CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C C#CCCCCCCCCCCCCCC)C)))))C)))))C)))))O)C InChI=1S/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3 MULUCORRSAVKOA-UHFFFAOYSA-N C#CC;CO IMPPAT3_PHYID016671 CID_45482323 Nortracheloside nortracheloside|Nortracheloside CID_45482323 CHEMBL574493 ZINC000049708630 MolPort-046-861-471 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C[C@@]O)C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1 VXYKGOAXVHSLDD-PTHUBMCESA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cOC;COC(=O)C;cO IMPPAT3_PHYID016672 CID_10069677 Traxillagenin traxillagenin|Traxillagenin CID_10069677 CHEMBL3578258 ZINC000014646770 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1OC)OC COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6OC)))OC InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1 DRHBSAJKORZXET-JKSUJKDBSA-N CC1CCC(CC2CCCCC2)C1CC1CCCCC1 OC1OCC(CC2CCCCC2)C1CC1CCCCC1 O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 cOC;COC(=O)C;cO IMPPAT3_PHYID016673 CID_10030789 Traxillaside traxillaside|Traxillaside CID_10030789 ZINC000138394421 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5CcccOC))ccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1 IPSLAOALYPCJBD-XMCPWRAQSA-N CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 CO;cOC;cO[C@@H](C)OC;COC(=O)C IMPPAT3_PHYID016674 CID_129829285 2-Methyl-3-glucosyloxy-5-isopropyl phenol 2-methyl-3-glucosyloxy-5-isopropylphenol|2-methyl-3-glucosyloxy-5-isopropyl phenol CID_129829285 OC[C@H]1OC(Oc2cc(cc(c2C)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]OCOcccccc6C))O)))CC)C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H24O7/c1-7(2)9-4-10(18)8(3)11(5-9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16?/m1/s1 KKDBPBRQLCHZDX-IWQYDBTJSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;cO IMPPAT3_PHYID016675 CID_22253297 2-Methylbutyrate α-methyl butyrate CID_22253297 CHEBI:48946 [O-]C(=O)C(CC)C [O-]C=O)CCC))C InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 WLAMNBDJUVNPJU-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID016676 CID_3015923 o-(1-Propylpentyl)phenol 2-(octan-4-yl)phenol CID_3015923 SCHEMBL177521 CCCCC(c1ccccc1O)CCC CCCCCcccccc6O)))))))CCC InChI=1S/C14H22O/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,10-12,15H,3-5,8-9H2,1-2H3 RBSPWYFBQCZMNZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID016677 CID_6422908 3-Adamantan-1-yl-butan-2-one 3-adamantan-1-yl-butan-2-one CID_6422908 SCHEMBL8073575 MolPort-025-073-811 CC(C12CC3CC(C2)CC(C1)C3)C(=O)C CCCCCCCC6)CCC8)C6))))))))C=O)C InChI=1S/C14H22O/c1-9(10(2)15)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3 ULOWHGWPZYDKIN-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 CC(C)=O IMPPAT3_PHYID016678 CID_5412913 7-Hydroxy-6-methyl-2H-1-benzopyran-2-one 7-hydroxy-6-methlcoumarin|7-hydroxy-6-methlcoumarin CID_5412913 CHEBI:173811 SCHEMBL4545214 O=c1ccc2c(o1)cc(c(c2)C)O O=ccccco6)cccc6)C))O InChI=1S/C10H8O3/c1-6-4-7-2-3-10(12)13-9(7)5-8(6)11/h2-5,11H,1H3 QWQWBHZHRMHXOC-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;cO;coc IMPPAT3_PHYID016679 CID_11106144 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 7-methoxy-6-methylcoumarin|7-methoxy-6-methylcoumarin CID_11106144 CHEBI:172432 ZINC000014488862 COc1cc2oc(=O)ccc2cc1C COcccoc=O)ccc6cc%10C InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3 XROAZTOPXRDRAO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;coc;c=O IMPPAT3_PHYID016680 CID_78429 3,4-Dihydro-1H-2-benzopyran-1-one dihydroisocoumarin CID_78429 CHEBI:23745 ZINC000005934784 994Y8F08R6 SCHEMBL75814 MolPort-004-803-809 O=C1OCCc2c1cccc2 O=COCCcc6cccc6 InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2 XVTAQSGZOGYIEY-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1OCCC2CCCCC21 O=C1OCCc2ccccc21 cC(=O)OC IMPPAT3_PHYID016681 CID_3846150 Tragopogonsaponin A tragopogonsaponin a CID_3846150 CHEBI:176273 OC1C(O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CC(C1(C2CC(C)(C)CC1)C(=O)O)O)C)C OCCO)COCC6O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44) AJLARCXOASFHQQ-UHFFFAOYSA-N C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 CO;COC(OC)C;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016682 CID_131752253 Tragopogonsaponin B tragopogonsaponin b CID_131752253 O=C(O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C)/C=C/c1ccc(cc1)O O=CO[C@H][C@@H]OC[C@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C))))))))))/C=C/cccccc6))O InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1 WXQNYXVJRJEBPT-XLRBPNDWSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1CCCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccccc1)OC1CCCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;cO IMPPAT3_PHYID016683 CID_131752254 Tragopogonsaponin C tragopogonsaponin c CID_131752254 COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)ccc1O COccc/C=C/C=O)O[C@H][C@@H]OC[C@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))))))))ccc6O InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31?,32?,33+,34-,36-,37-,38-,39+,40-,41+,43+,44-,48-,49+,50+,51+/m0/s1 CQLXSSXKONOTMU-MTTIROAVSA-N CC(CCC1CCCCC1)CC1CCCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1CCCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccccc1)OC1CCCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O;cO IMPPAT3_PHYID016684 CID_131752256 Tragopogonsaponin D tragopogonsaponin d CID_131752256 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))/C=C/C=O)O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1 VPRXKSGJJTXNTG-IILVBNMYSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC1CCCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCC(OC2CCCCO2)CC1)OC1CCCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OC1CCCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;cO[C@@H](C)OC;cOC;c/C=C/C(=O)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID016685 CID_14827916 Tragopogonsaponin F tragopogonsaponin f CID_14827916 OCC1OC(OC2C(O)COC(C2OC(=O)/C=C/c2ccc(cc2)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)/C=C/cccccc6))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+ QZHICJNADLHUTJ-XNTDXEJSSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;c/C=C/C(=O)OC;cO;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016686 CID_14827922 Tragopogonsaponin G tragopogonsaponin g CID_14827922 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(cc2)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69) GDOFBGFEZUPKAG-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cO;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016687 CID_14827928 Tragopogonsaponin J tragopogonsaponin j CID_14827928 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(c(c2)OC)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6)OC)))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70) KGBRFKGPHZOVCQ-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cOC;cO;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016688 CID_14827932 Tragopogonsaponin K tragopogonsaponin k CID_14827932 OCC1OC(OC2C(O)COC(C2OC(=O)/C=C/c2ccc(cc2)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)/C=C/cccccc6))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C50H72O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-13,15,29-35,37-43,51-55,57-59H,14,16-25H2,1-7H3/b15-10+ MTYGCVPOKVNXNH-XNTDXEJSSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(C=Cc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;c/C=C/C(=O)OC;cO;CC=C(C)C IMPPAT3_PHYID016689 CID_14827934 Tragopogonsaponin L tragopogonsaponin l CID_14827934 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(cc2)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C50H74O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-9,11-13,29-35,37-43,51-55,57-59H,10,14-25H2,1-7H3 CCLLWPLSBGBSKT-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cO;CC=C(C)C IMPPAT3_PHYID016690 CID_14827936 Tragopogonsaponin M tragopogonsaponin m CID_14827936 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(c(c2)OC)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6)OC)))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3 ZIEJINKTIDWSTF-UHFFFAOYSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cOC;cO;CC=C(C)C IMPPAT3_PHYID016691 CID_14827938 Tragopogonsaponin N tragopogonsaponin n CID_14827938 OCC1OC(OC2C(O)COC(C2OC(=O)/C=C/c2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)/C=C/cccccc6))OCOCCO))CCC6O))O))O)))))))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C62H90O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-13,15,30-37,39-50,52-55,63-66,68-76H,14,16-26H2,1-7H3,(H,77,78)/b15-10+ OAGSYWJOJWVKBS-XNTDXEJSSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;c/C=C/C(=O)OC;cOC(C)OC;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016692 CID_14827942 Tragopogonsaponin O tragopogonsaponin o CID_14827942 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78) QWZSYOUUCSCLRQ-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(CCc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cOC(C)OC;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016693 CID_14827948 Tragopogonsaponin Q tragopogonsaponin q CID_14827948 OCC1OC(OC2C(O)COC(C2OC(=O)/C=C/c2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)/C=C/cccccc6))OCOCCO))CCC6O))O))O)))))))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+ FHXCKSCAVVICTO-XNTDXEJSSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(C=Cc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;c/C=C/C(=O)OC;cOC(C)OC;CC=C(C)C IMPPAT3_PHYID016694 CID_14827950 Tragopogonsaponin R tragopogonsaponin r CID_14827950 OCC1OC(OC2C(O)COC(C2OC(=O)CCc2ccc(c(c2)OC)OC2OC(CO)C(C(C2O)O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C(=O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OC=O)CCcccccc6)OC)))OCOCCO))CCC6O))O))O)))))))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79) HZIXJRZPQXXBJB-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(CCc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;COC(OC)C;COC(OC(C)=O)C;COC(C)=O;cOC;cOC(C)OC;CC=C(C)C;COC(C)OC;CC(=O)O IMPPAT3_PHYID016695 CID_101630678 Tragopogonoside A tragopogonoside a|Tragopogonoside A CID_101630678 ZINC000255205838 O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C O[C@H][C@H]O)CO[C@H][C@@H]6O))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C InChI=1S/C41H64O14/c1-36(2)14-15-41(35(51)55-33-29(47)26(44)21(42)18-52-33)20(16-36)19-8-9-23-38(5)12-11-25(53-34-30(48)27(45)28(46)31(54-34)32(49)50)37(3,4)22(38)10-13-39(23,6)40(19,7)17-24(41)43/h8,20-31,33-34,42-48H,9-18H2,1-7H3,(H,49,50)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,33-,34+,38-,39+,40+,41+/m0/s1 DJBYXONOABEYAA-JXADLOBTSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID016696 CID_101630491 Tragopogonoside B tragopogonoside b|Tragopogonoside B CID_101630491 ZINC000255286730 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C42H66O15/c1-37(2)14-15-42(36(52)53)20(16-37)19-8-9-23-39(5)12-11-25(38(3,4)22(39)10-13-40(23,6)41(19,7)17-24(42)44)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)21(18-43)54-34/h8,20-32,34-35,43-49H,9-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42+/m0/s1 ZCXUQRVJBIOOBC-VUXHLDFLSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016697 CID_101630679 Tragopogonoside C tragopogonoside c|Tragopogonoside C CID_101630679 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-38-33(56)28(51)22(49)19-61-38)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-36(32(55)31(54)35(64-40)37(58)59)65-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47+/m0/s1 GMHVMGPZUNBIOL-CVHJHCCDSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID016698 CID_101630680 Tragopogonoside D tragopogonoside d|Tragopogonoside D CID_101630680 ZINC000255278119 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@@H]6O))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-38-34(57)35(22(49)19-61-38)64-39-32(55)29(52)28(51)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(63-40-33(56)30(53)31(54)36(65-40)37(58)59)43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1 WUOHYUTZWMVEEG-BZBOFJEMSA-N CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016699 CID_101630873 Tragopogonoside E tragopogonoside e|Tragopogonoside E CID_101630873 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@@H]6O))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))))C)C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C53H84O24/c1-48(2)14-15-53(47(69)77-43-38(66)39(23(56)20-70-43)74-44-36(64)32(60)30(58)24(18-54)71-44)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-46-41(35(63)34(62)40(75-46)42(67)68)76-45-37(65)33(61)31(59)25(19-55)72-45/h8,22-41,43-46,54-66H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,43-,44-,45-,46+,50-,51+,52+,53+/m0/s1 FLWVKSVFNCYENR-DMDMOUNOSA-N CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016700 CID_101630875 Tragopogonoside F tragopogonoside f|Tragopogonoside F CID_101630875 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))))C)C)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C62H90O26/c1-57(2)20-21-62(56(79)88-54-50(84-38(68)15-10-27-8-11-28(65)12-9-27)47(31(66)26-80-54)85-52-45(75)41(71)39(69)32(24-63)81-52)30(22-57)29-13-14-35-59(5)18-17-37(58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)67)83-55-49(44(74)43(73)48(86-55)51(77)78)87-53-46(76)42(72)40(70)33(25-64)82-53/h8-13,15,30-37,39-50,52-55,63-67,69-76H,14,16-26H2,1-7H3,(H,77,78)/b15-10+/t30-,31+,32+,33+,34-,35+,36+,37-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,52-,53-,54-,55+,59-,60+,61+,62+/m0/s1 WPUFCIRZLQTGLH-VZMBNZODSA-N CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 O=C(C=Cc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;c/C=C/C(=O)OC;cO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016701 CID_102107503 Tremasperin tremasperin|Tremasperin CID_102107503 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]2O)O)O)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OcccO)ccc6[C@@H]O[C@H]COC=O)C))))[C@@H][C@H][C@H]6O))O))O))))))occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C30H34O16/c1-11(32)42-10-19-23(36)24(37)26(39)29(44-19)21-17(45-30-27(40)25(38)22(35)18(9-31)46-30)8-15(34)20-14(33)7-16(43-28(20)21)12-3-5-13(41-2)6-4-12/h3-8,18-19,22-27,29-31,34-40H,9-10H2,1-2H3/t18-,19-,22+,23+,24-,25-,26-,27-,29+,30-/m1/s1 GPHUXNDOOHMAOE-LNVHJQEESA-N CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1 O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cOC;cO;COC;COC(C)=O;coc;c=O IMPPAT3_PHYID016702 CHEMSPIDER_21375591 Lup-20(29)-en-3,27-diol Lup-20(29)-en-3,27-diol OC[C@@]12CC[C@@]3([C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(C2(C)C)O)[C@@H](CC3)C(=C)C)C OC[C@@]CC[C@@][C@@H][C@H]6CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CCCC6C)C))O)))))))))))))[C@@H]CC5))C=C)C))))C InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24?,25+,27+,28-,29+,30-/m0/s1 XHOGEOQSRLNKKB-NJDCXSRYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;C=C(C)C IMPPAT3_PHYID016703 CID_44575645 Sebiferenic acid sebiferenic acid CID_44575645 CHEMBL469925 CHEBI:175719 ZINC000031998513 MolPort-035-706-407 O[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C(=CC[C@@]5([C@H]4CC(C)(C)CC5)C(=O)O)[C@]3(C)CC[C@H]2C([C@H]1O)(C)C)C O[C@@H]C[C@]C)[C@H]CC[C@@]C=CC[C@@][C@H]6CCC)C)CC6)))))C=O)O)))))[C@]6C)CC[C@H]%10C[C@H]%14O))C)C)))))))C InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/t18-,19+,21+,22+,23+,27+,28-,29+,30-/m1/s1 JMJVYEINATYJHM-KLXPJGLFSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016704 CID_5321206 Sebiferic acid sebiferic acid|Sebiferic acid CID_5321206 OC(=O)CCC1(C)C(CCC2(C1CCC1C2(C)CCC2C1(C)CCC2C(=C)C)C)C(=C)C OC=O)CCCC)CCCCC6CCCC6C)CCCC6C)CCC5C=C)C))))))))))))))C))))C=C)C InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32) STWHPCOPDBFRNW-UHFFFAOYSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CC(=O)O;C=C(C)C IMPPAT3_PHYID016705 CID_5317463 6-O-galloyl-beta-D-glucose 6-o-galloyl-d-glucose CID_5317463 CHEMBL518124 CHEBI:65941 ZINC000033831306 O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 VGVDLJNNDOFWKT-JEUROIALSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCO1)C1CCCCC1 O=C(OCC1CCCCO1)c1ccccc1 CO[C@@H](O)C;cC(=O)OC;cO;CO IMPPAT3_PHYID016706 CID_53386731 Incensole acetate incensole acetate|incensole acetat CID_53386731 CHEMBL3979367 ZINC000199290344 MolPort-046-684-152 CC(=O)O[C@H]1CC/C(=C/CC/C(=C/C[C@]2(O[C@]1(C)CC2)C(C)C)/C)/C CC=O)O[C@H]CC/C=C/CC/C=C/C[C@]O[C@]%13C)CC5))))CC)C)))))/C)))))/C InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1 HVBACKJYWZTKCA-XSLBTUIJSA-N C1CCCCCC2CCC(CCCC1)C2 C1CCCCCC2CCC(CCCC1)O2 C1=CCCCC2CCC(CC=CCC1)O2 CC(=O)OC;C/C=C(\C)C;COC IMPPAT3_PHYID016707 CID_101932451 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol cistocardin CID_101932451 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@]O5)CC[C@@H]CO6))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51+/m0/s1 OJXYLGQQFXELNY-JEBXCDHRSA-N C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID016708 CID_71354089 N-[2-(4-Hydroxyphenyl)ethyl]docosanamide n-docosanoyltyramine CID_71354089 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(cc1)O CCCCCCCCCCCCCCCCCCCCCC=O)NCCcccccc6))O InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33) IMRCWIVSPJOTKF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;CNC(C)=O IMPPAT3_PHYID016709 CID_90473944 Neohecogenin neohecogenin|Neohecogenin CID_90473944 ZINC000585138920 C[C@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C)C C[C@H]CC[C@@]OC6))O[C@@][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C)))C InChI=1S/C28H44O4/c1-16-8-11-28(31-15-16)17(2)24-26(4,32-28)14-22-20-7-6-18-12-19(29)9-10-25(18,3)21(20)13-23(30)27(22,24)5/h16-22,24,29H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-,26-,27+,28+/m0/s1 PSLDGUSFVAQHTC-NKLIXHLWSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID016710 CID_71312536 Tribulosin tribulosin|Tribulosin CID_71312536 CHEMBL4104618 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1 YYCFEJVBMMGRLX-BTLNAVNBSA-N C1CCC(CC2CC(CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 C1CCC(OC2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)COC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID016711 CID_5321824 Terrestriamide terrestriamide|Terrestriamide CID_5321824 CHEMBL3792932 CHEBI:138852 ZINC000013352576 COc1cc(/C=C/C(=O)NCC(=O)c2ccc(cc2)O)ccc1O COccc/C=C/C=O)NCC=O)cccccc6))O)))))))))))ccc6O InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+ QIPDEXHJCVHMKQ-YCRREMRBSA-N CC(CCC1CCCCC1)CCC(C)C1CCCCC1 OC(CCC1CCCCC1)NCC(O)C1CCCCC1 O=C(C=Cc1ccccc1)NCC(=O)c1ccccc1 cOC;c/C=C/C(=O)NC;cC(C)=O;cO IMPPAT3_PHYID016712 CID_100916556 Tataramide B tribulusamide a|tribulusamides a CID_100916556 ZINC000085541163 MolPort-039-338-452 COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@H][C@H]5C=O)NCCcccccc6))O))))))))))cccccc6)OC)))O InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 DROXVBRNXCRUHP-WUVWWEHLSA-N CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)C2C1 OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCCC3CCCCC3)C2C1)NCCC1CCCCC1 O=C(C=Cc1ccc2c(c1)C(C(=O)NCCc1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1 cOC;cO;c/C=C/C(=O)NC;CNC(C)=O IMPPAT3_PHYID016713 CID_10394345 Tribulusamide B tribulusamide b|tribulusamides b CID_10394345 ZINC000085541166 COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@H]([C@H]2C(=O)NCC(=O)c1ccc(cc1)O)c1ccc(c(c1)OC)O COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@H][C@H]5C=O)NCC=O)cccccc6))O))))))))))cccccc6)OC)))O InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/b14-5+/t33-,34-/m0/s1 XVJJOSGFWYDEBL-HLCHFAOESA-N CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCC(C)C3CCCCC3)C2C1 OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCC(O)C3CCCCC3)C2C1)NCCC1CCCCC1 O=C(C=Cc1ccc2c(c1)C(C(=O)NCC(=O)c1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1 cOC;cO;c/C=C/C(=O)NC;CNC(C)=O;cC(C)=O IMPPAT3_PHYID016714 CID_101995328 (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one terrestrosin d CID_101995328 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1 IXUNZKARBRITGN-WDJYAXNWSA-N CC1CC2C3CCC(CC4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID016715 CID_101707499 Terrestrosin F terrestrosin f CID_101707499 ZINC000255247099 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H][C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C45H76O20/c1-18(17-59-40-36(55)33(52)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-41-38(57)35(54)39(29(16-48)63-41)64-42-37(56)34(53)32(51)28(15-47)62-42/h18-42,46-58H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-/m1/s1 NNDVPYHJIYTUGX-VUKFLBBKSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;C[C@](O)(C)OC IMPPAT3_PHYID016716 CID_101707500 Terrestrosin K terrestrosin k CID_101707500 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5C=CO5)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))O InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1 TVRRDUXJKROMDX-CXLJPAHDSA-N CC1CC2C3CCC(CC4CCC(CC5CCCCC5CC5CCCCC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 OC1CC2C3CCC(OC4CCC(OC5OCCCC5OC5CCCCO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 O=C1CC2C3CCC(OC4CCC(OC5OCCCC5OC5CCCCO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)=CC3C12 CO;CO[C@@H](C)OC;CC(=O)C;CC1=C(C)OCC1 IMPPAT3_PHYID016717 CID_21628402 Tribulosaponin B tribulosaponin b CID_21628402 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=CO5)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O22/c1-20(19-65-46-40(61)38(59)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-41(62)37(58)34(55)22(3)66-47)43(64)44(32(18-54)71-49)72-48-42(63)39(60)36(57)31(17-53)70-48/h20,22-27,29-49,52-64H,6-19H2,1-5H3/t20-,22-,23+,24-,25+,26-,27-,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48-,49+,50-,51-/m0/s1 VASXPBMMRNFFNP-LXPGNASGSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C(CCCCOC2CCCCO2)OC2CC3C(CCC4C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5CCC43)C12 CO;CO[C@@H](C)OC;CC1=C(C)OCC1 IMPPAT3_PHYID016718 CID_101836404 Prototribestin prototribestin CID_101836404 OC[C@H]1O[C@@H]([C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.[Na+] OC[C@H]O[C@@H][C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@@H]6OS=O)=O)[O-]))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O.[Na+] InChI=1S/C45H74O20S.Na/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58;/h6,19-22,24-42,46-55H,7-18H2,1-5H3,(H,56,57,58);/q;+1/p-1/t19-,20-,21-,22-,24+,25-,26-,27?,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+;/m0./s1 LVMODUISYXGXFR-OFIJDRGQSA-M C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(C5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(C3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC;CC=C(C)C;CO[C@@](C)(O)C;CO[C@@H](C)OC;COS(=O)(=O)[O-];[Na+] IMPPAT3_PHYID016719 CID_101088395 Isoterrestrosin B isoterrestrosin b CID_101088395 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](C(O3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C51H84O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h19-48,52-64H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,43+,44?,45-,46-,47-,48+,49-,50-,51-/m0/s1 BCIDGENRXVDEAP-UQRBTRBXSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCC(CC8CCCCC8)C7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCC(OC8CCCCO8)O7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCC(OC8CCCCO8)O7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 CO;CO[C@@H](C)OC;C[C@](C)(OC)OC(O[C@@H](C)OC)C IMPPAT3_PHYID016720 CID_44259361 Isorhamnetin 3-gentiotrioside isorhamnetin-3-gentiotrioside CID_44259361 OCC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)OC)O)C(C([C@@H]3O)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(23(42)19-13(38)5-11(36)6-15(19)52-30)56-34-29(48)26(45)22(41)18(55-34)9-51-33-28(47)25(44)21(40)17(54-33)8-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16?,17?,18?,20-,21-,22-,24+,25+,26?,27?,28?,29?,32-,33-,34+/m1/s1 ZOBQEZZXFJUSHG-WCFHUJMLSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CCC3CCCCC3)C2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCC(COC3CCCCO3)O2)O1 O=c1c(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID016721 CID_44259170 Quercetin 3-gentiobioside-7-glucoside quercetin-3-gentiobioside-7-glucoside CID_44259170 OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@@H]3OC(CO)[C@@H]([C@@H](C3O)O)O)c3ccc(c(c3)O)O)C(C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(50-32-27(47)24(44)20(40)16(7-35)53-32)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15?,16?,17?,19-,20+,21-,23+,24+,25?,26?,27?,28?,31-,32-,33+/m1/s1 YPWUHQOSVLBEID-SJWSLBSPSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID016722 CID_13877458 Spirosta-3,5-diene spirosta-3,5-diene|Spirosta-3,5-diene CID_13877458 CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CCC=C3)C CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CCC=C6))))))))))C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 YEQBGJNMHDZXRG-RAZYJPRQSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=CC2=CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1 CO[C@@](C)(C)OC;CC=CC(=CC)C IMPPAT3_PHYID016723 CID_337494 Diosgenin,dehydro 3-deoxy-delta-diosgenin|3-deoxy-δ3-diosgenin|3-deoxy-delta3-diosgenin CID_337494 ZINC000005518250 SCHEMBL3685003 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CCC=C3)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CCC=C6))))))))))C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 YEQBGJNMHDZXRG-ASBKZRTJSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=CC2=CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1 CO[C@@](C)(C)OC;CC=CC(=CC)C IMPPAT3_PHYID016724 CID_101952 Diosgenin acetate diosgenin acetate CID_101952 CHEMBL1915881 ZINC000070673156 PEK7912LLC SCHEMBL6824138 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)OC=O)C))))))))))))C InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1 CZCROZIJKBXZDP-IKEOEMBBSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO[C@@](C)(C)OC;CC=C(C)C;CC(=O)OC IMPPAT3_PHYID016725 CID_442118 (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole tetrahydroharmine CID_442118 CHEBI:9485 ZINC000002112084 AF812R7053 SCHEMBL22800099 COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C COcccccc6)[nH]cc5CCN[C@@H]6C InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1 ZXLDQJLIBNPEFJ-MRVPVSSYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 c[nH]c;cOC;CNC IMPPAT3_PHYID016726 CID_44258833 Kaempferol 3-gentiobioside-7-glucoside kaempferol-3-gentiobioside-7-glucoside CID_44258833 OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@@H]3OC(CO)[C@@H]([C@@H](C3O)O)O)c3ccc(cc3)O)C(C([C@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@@H][C@@H]C6O))O))O))))))))))))cccccc6))O))))))))CC[C@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15?,16?,17?,19-,20+,21+,23+,24+,25?,26?,27?,28?,31-,32-,33+/m1/s1 XQMSVCWAXNJPDA-ZIXBAWDKSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID016727 CID_5488387 Astragaloside rhamnetin, iso, 3-gentiobioside CID_5488387 ZINC000096015946 MolPort-019-993-010 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 GPZLFWVUSQREQH-QDYVESOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 CO;CO[C@@H](C)OC;cO[C@@H](C)OC;coc;c=O;cO;cOC IMPPAT3_PHYID016728 CID_44259368 Isorhamnetin 3-gentiobioside-7-glucoside rhamnetin, iso, 3-gentiobioside-7-glucoside CID_44259368 OCC1O[C@@H](OCC2O[C@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)c3ccc(c(c3)OC)O)C(C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OCCO[C@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6)OC)))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)37)30-31(23(42)19-13(38)5-11(6-15(19)52-30)51-33-28(47)25(44)21(40)17(8-36)54-33)56-34-29(48)26(45)22(41)18(55-34)9-50-32-27(46)24(43)20(39)16(7-35)53-32/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16?,17?,18?,20-,21-,22-,24+,25+,26?,27?,28?,29?,32-,33-,34-/m1/s1 LQPFCZMAURITGZ-QNLBSITOSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;CO[C@@H](C)OC;cO[C@H](C)OC;coc;c=O;cO;cO[C@@H](C)OC;cOC IMPPAT3_PHYID016729 CID_13297142 Ethyl hexacosanoate Ethyl hexacosanoate CID_13297142 SCHEMBL8322451 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C28H56O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-4-2/h3-27H2,1-2H3 VFWXXMBQXSOLQQ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016730 CID_163841 Octadeca-6,9,12,15-tetraenoic acid octadeca-6,9,12,15-tetraenoic acid CID_163841 CCC=CCC=CCC=CCC=CCCCCC(=O)O CCC=CCC=CCC=CCC=CCCCCC=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20) JIWBIWFOSCKQMA-UHFFFAOYSA-N CC=CC;CC(=O)O IMPPAT3_PHYID016731 CID_12047617 11,13-Dihydrodesacylcynaropicrin 11,13-dihydrodesacylcynaropicrin CID_12047617 ZINC000169651733 O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)[C@H][C@@H]5[C@H]CC%10=C)))O)))C InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9-,10-,11-,12-,13+,14+/m0/s1 AEWOONBLAKEKSC-CLSQCYNNSA-N CC1CC2CCC(C)C3CCC(C)C3C2C1 CC1CCC2CC(O)OC2C2C(C)CCC12 C=C1CCC2CC(=O)OC2C2C(=C)CCC12 CO;C=C(C)C;COC(=O)C IMPPAT3_PHYID016732 CHEMSPIDER_4475013 Hexacosanyl hexacosanoate Hexacosanyl hexacosanoate CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 QZZYOHURAFAUTB-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016733 CID_24781084 Stigmast-22-en-3-ol stigmast-22-en-3-ol|Stigmast-22-en-3-ol CID_24781084 SCHEMBL1236731 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)O)))))))))))))))))C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21+,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 CSVWWLUMXNHWSU-SSKDXJLPSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO;C/C=C/C IMPPAT3_PHYID016734 CID_267250 Dihydrocucurbitacin B dihydrocucurbitacin b|23,24-dihydrocucurbitacin b CID_267250 CHEMBL553851 CHEBI:62217 ZINC000004962910 ZYL5IKR83R MolPort-039-338-911 CC(=O)OC(CCC(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C CC=O)OCCCC=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@H]O)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 QZJJDOYZVRUEDY-NRNCYQGDSA-N CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 COC(C)=O;CO;CC(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016735 CID_101306800 Cyclotrichosantol cyclotrichosantol|cyclotrichosantol|Cyclotrichosantol CID_101306800 ZINC000255219469 CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C CC[C@@H]C=C)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h21-27,32H,2,8-19H2,1,3-7H3/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1 IGSHUKWRIPUVMM-QWGGAANJSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C=C(C)C;CO IMPPAT3_PHYID016736 CID_5458918 Trichonin trichonin|22,25-dihydroxy-24-keto-lanost-9(11)-en-3-o-β-d-glucopyranosyl(1→6)-β-d-glucopyranoside (trichonin)|22,25-dihydroxy-24-keto-lanost-9(11)-en-3-o-β-d-glucopyranosyl(1→6)-β-d-glucopyranoside (trichonin)|Trichonin CID_5458918 CHEMBL1988628 OCC1OC(OCC2OC(O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@H]4[C@@H](C(CC(=O)C(O)(C)C)O)C)C)C)C(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCO[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=O)CO)C)C))))O))C))))))C)))))))))C))))))CCC6O))O))O)))))))CCC6O))O))O InChI=1S/C42H70O14/c1-20(24(44)17-28(45)39(4,5)52)21-11-15-42(8)23-9-10-27-38(2,3)29(13-14-40(27,6)22(23)12-16-41(21,42)7)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h12,20-21,23-27,29-37,43-44,46-52H,9-11,13-19H2,1-8H3/t20-,21+,23+,24?,25?,26?,27-,29-,30?,31?,32?,33?,34?,35?,36?,37?,40+,41+,42-/m0/s1 UTLMKDSLDXMRLW-CQPFYUCGSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3CCC2C2CCCC2C1 CO;COC(OC)C;CC=C(C)C;CC(C)=O IMPPAT3_PHYID016737 CID_14354066 23,24-dihydroisocucurbitacin B 23,24-dihydroisocucurbitacin b CID_14354066 CC(=O)OC(CCC(=O)C(C1C(O)CC2(C1(C)CC(=O)C1(C2CC=C2C1CC(=O)C(C2(C)C)O)C)C)(O)C)(C)C CC=O)OCCCC=O)CCCO)CCC5C)CC=O)CC6CC=CC6CC=O)CC6C)C))O)))))))))C)))))C)))))O)C)))))C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3 BCSNGCDMERUCFL-UHFFFAOYSA-N CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 CO;COC(C)=O;CC(C)=O;CC(=O)C;CC=C(C)C IMPPAT3_PHYID016738 CID_6297036 Isocucurbitacin D, 3-epi- isocucurbitacin d CID_6297036 O=C1CC2C(=CCC3C2(C)C(=O)CC2(C3(C)CC(C2C(C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1O)(C)C O=CCCC=CCCC6C)C=O)CCC6C)CCC5CC=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6O))C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+ ALPSEMFPAVSKJO-VAWYXSNFSA-N CC1CCC2CCC3C4CCCC4CC(C)C3C2C1 OC1CCC2CCC3C4CCCC4CC(O)C3C2C1 O=C1CCC2=CCC3C4CCCC4CC(=O)C3C2C1 CC(=O)C;CO;CC=C(C)C;C/C=C/C(C)=O IMPPAT3_PHYID016739 CID_13991164 14-Ketostearic acid methyl ester methyl-14-oxooctadecanoate|methyl 14-oxooctadecanoate CID_13991164 ZINC000034203252 CCCCC(=O)CCCCCCCCCCCCC(=O)OC CCCCC=O)CCCCCCCCCCCCC=O)OC InChI=1S/C19H36O3/c1-3-4-15-18(20)16-13-11-9-7-5-6-8-10-12-14-17-19(21)22-2/h3-17H2,1-2H3 CZIMTJBUEYHHCM-UHFFFAOYSA-N CC(C)=O;COC(C)=O IMPPAT3_PHYID016740 CID_71338159 29-Dotriacontenoic acid, 30-methyl-28-oxo- 30-methyl-28-oxodotriacont-29-en-oic acid|30-methyl-28-oxodotriacont-29-en-oic acid CID_71338159 CCC(=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C CCC=CC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))))))))))))C InChI=1S/C33H62O3/c1-3-31(2)30-32(34)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)36/h30H,3-29H2,1-2H3,(H,35,36) WSXDHGDJDNUMIM-UHFFFAOYSA-N CC(=O)O;CC(=O)C=C(C)C IMPPAT3_PHYID016741 CID_44257476 Trifolian trifolian|Trifolian CID_44257476 CHEBI:174454 COc1c(O)cc2c(c1O)C1Oc3c(C1CO2)cc1c(c3)OCO1 COccO)cccc6O))COccC5CO9)))cccc6)OCO5 InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3 PCVFSIAOIHIYNK-UHFFFAOYSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC;cO;c1cOCO1 IMPPAT3_PHYID016742 CID_1781947 Isochavibetol isochavibetol|Isochavibetol CID_1781947 ZINC000002127297 J6ECE44D0E SCHEMBL1682625 MolPort-002-527-637 C/C=C/c1ccc(c(c1)O)OC C/C=C/cccccc6)O))OC InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+ LHJZSWVADJCBNI-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;c/C=C/C IMPPAT3_PHYID016743 CID_131752661 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene isochavibetol ethyl ether|Isochavibetol ethyl ether CID_131752661 ZINC000014589814 CCOc1cc(/C=C\C)ccc1OC CCOccc/C=C\C)))ccc6OC InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4- MEZOHEWMHLQBII-XQRVVYSFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C\C IMPPAT3_PHYID016744 CID_10059187 1,4-Butanediamine, N-(4-aminobutyl)-N'-(3-aminopropyl)- aminopropylhomospermidine CID_10059187 SCHEMBL3165201 NCCCNCCCCNCCCCN NCCCNCCCCNCCCCN InChI=1S/C11H28N4/c12-6-1-2-8-14-9-3-4-10-15-11-5-7-13/h14-15H,1-13H2 BKISDFRMYYNEKU-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID016745 CHEMSPIDER_35014983 Pratenol A Pratenol A O=C1C=C(C(O1)(C)O)C1=COc2c(C1)ccc(c2)O O=CC=CCO5)C)O))C=COccC6)cccc6)O InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3 AICICGKRUHSXCE-UHFFFAOYSA-N CC1CCC(C2CCC3CCCCC3C2)C1 OC1CC(C2COC3CCCCC3C2)CO1 O=C1C=C(C2=COc3ccccc3C2)CO1 cOC=C(C1=CC(=O)OC1(C)O)C;cO IMPPAT3_PHYID016746 CID_101641113 Pratenol B pratenol b|Pratenol B CID_101641113 CHEBI:174905 OC(=O)CC(=O)/C(=C\C(=O)O)/C1=Cc2c(OC1)cc(cc2)O OC=O)CC=O)/C=C\C=O)O)))/C=CccOC6))cccc6))O InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5- WKBLWDNPQQYILN-WZUFQYTHSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 CC(=O)O;cC=C(/C(=C/C(=O)O)C(C)=O)C;cOC;cO IMPPAT3_PHYID016747 CID_582279 Benzene, (1E,3E)-1,3-hexadienyl- phenylhexadiene CID_582279 SCHEMBL536539 CCC=CC=Cc1ccccc1 CCC=CC=Ccccccc6 InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h3-11H,2H2,1H3 DHGJWSRGFMFRLS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=CC=CC IMPPAT3_PHYID016748 CID_86735 3-Methyltetradecane 3-methyltetradecane CID_86735 MSN3UE2UV3 SCHEMBL671909 CCCCCCCCCCCC(CC)C CCCCCCCCCCCCCC))C InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3 HXUYUZCPGPKNGS-UHFFFAOYSA-N IMPPAT3_PHYID016749 CID_14412554 2,3-Dihydroxy-2,4-cyclopentadien-1-one 2,3-dihydroxy-2,4-cyclopentadien-1-one CID_14412554 CHEBI:173369 SCHEMBL11664840 OC1=C(O)C=CC1=O OC=CO)C=CC5=O InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8) RUOZZXHSVNXNKB-UHFFFAOYSA-N CC1CCCC1 OC1CCCC1 O=C1C=CC=C1 O=C1C=CC(O)=C1O IMPPAT3_PHYID016750 CID_5317246 Ethyl Beta-D-Galactopyranoside Ethyl-beta-D-galactopyranoside CID_5317246 CHEMBL4066285 ZINC000013544857 SCHEMBL2446113 CCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O CCO[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1 WYUFTYLVLQZQNH-DWOUCZDBSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO[C@@H](C)OC;CO IMPPAT3_PHYID016751 CID_10440782 Trigofoenoside A trigofoenoside a CID_10440782 CHEMBL1159453 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CCCC6CC[C@]C6CCC5CC)CO5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20?,21+,23+,24?,25?,26?,27?,28-,29-,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1 KNZSXKKCTOYLSV-WDZWPDENSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;COC(C)(O)C IMPPAT3_PHYID016752 CID_131752407 Trigofoenoside F trigofoenoside f CID_131752407 OCC1OC(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CC5C4C(C)C(O5)(O)CCC(COC4OC(CO)C(C(C4O)O)O)C)C)C3)C)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))CCC6O))O))OCOCC)CCC6O))O))O InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3 BHXVNJJNKMZPQB-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6OCCCC6OC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCCCO4)O3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID016753 CID_131752408 Trigofoenoside G trigofoenoside g CID_131752408 OCC1OC(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CC5C4C(C)C(O5)(O)CCC(COC4OC(CO)C(C(C4O)O)O)C)C)C3)C)C(C(C2O)O)O)C(C(C1OC1OCC(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCC)CCC6O))O))O InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3 BTKYWGCMCQREJD-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCC(CC9CCCCC9)CC8CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6OCC(OC7CCCCO7)CC6OC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3CCCC(COC4OCC(OC5CCCCO5)CC4OC4CCCCO4)O3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID016754 CID_10772013 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol trigoneoside iia CID_10772013 OC[C@H]1O[C@@H](OC[C@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44?/m0/s1 ISFAETRPBLFKQD-VTVFJGAMSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016755 CID_10700953 (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol trigoneoside ib CID_10700953 OC[C@H]1O[C@@H](OC[C@@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,43+,44?/m1/s1 TVNGRDSDHVARNR-GAJODNDLSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016756 CID_10581588 (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol trigoneoside ia CID_10581588 OC[C@H]1O[C@@H](OC[C@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44?/m0/s1 TVNGRDSDHVARNR-JHGCWHEKSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016757 CID_10772014 Trigoneoside IIb trigoneoside iib CID_10772014 OC[C@H]1O[C@@H](OC[C@@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))))))))C))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,43+,44?/m1/s1 ISFAETRPBLFKQD-BSQWYLHDSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016758 CID_10533758 Trigoneoside IIIa trigoneoside iiia CID_10533758 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1 FQMSOJMRNXFKPU-GIKNKOQSSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016759 CID_11803851 Trigoneoside IIIb trigoneoside iiib CID_11803851 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1 FQMSOJMRNXFKPU-YGKROKKQSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016760 CID_10843471 Trigoneoside Xa trigoneoside xa CID_10843471 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]C[C@@H]CC[C@@H][C@@H][C@]6C[C@H]%10O)))C))CC[C@][C@H]6C[C@H][C@@H]5[C@@H]CO5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1 WROHFEWGWYQNPP-UWFONYLGSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;CC(O)(C)OC IMPPAT3_PHYID016761 CID_75528901 Trigoneoside Xb trigoneoside xb CID_75528901 OC[C@H]1O[C@@H](OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C(O3)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28+,29+,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43?,44?,45?/m0/s1 WROHFEWGWYQNPP-UCDNYNMGSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;CO[C@@H](C)OC;COC(C)(O)C IMPPAT3_PHYID016762 CID_131752001 (-)-Trigoneoside XIb trigoneoside xib CID_131752001 OCC1OC(OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C(O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C)))))C))))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 RLAUJYFETVMGAO-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 CO;COC(OC)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID016763 CID_10724418 Trigoneoside XIIa trigoneoside xiia CID_10724418 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1 LWXZBNGSFONONO-WYOQVTGSSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CCC3C(CCC4C5CC(CCCCOC6CCCCO6)OC5CC43)C2CCC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=CC)C;CC(O)(C)OC IMPPAT3_PHYID016764 CID_10533754 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol trigoneoside xiib CID_10533754 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1 LWXZBNGSFONONO-DYMFOSIASA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CCC3C(CCC4C5CC(CCCCOC6CCCCO6)OC5CC43)C2CCC1OC1OCCCC1OC1CCCCO1 CO;CO[C@@H](C)OC;CC(=CC)C;CC(O)(C)OC IMPPAT3_PHYID016765 CID_85194599 Trigoneoside XIIIa trigoneoside xiiia CID_85194599 OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))O))OCOCC)CCC6O))O))O InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3 GJVYYBVWPSQRTC-UHFFFAOYSA-N C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1 C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CC(OC7CCCCO7)CCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 CO;COC(OC)C;CC=C(C)C;COC(C)(O)C;COC(C)OC IMPPAT3_PHYID016766 CID_444170 Fenugreekine fenugreekine CID_444170 CHEMBL1235132 CHEBI:172790 ZINC000049771447 O[C@@H]1[C@H](O)[C@H](O[C@H]1c1cccc(n1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O O[C@@H][C@H]O)[C@H]O[C@H]5cccccn6)C=O)N)))))))))COP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6N)))))))))))))))O)))O InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 LFERELMXERXKKQ-KMXXXSRASA-N CC(CCC1CCC(C2CCCCC2)C1)CC(C)CCC1CCC(C2CCC3CCCCC32)C1 OP(OCC1CCC(C2CCCCN2)O1)OP(O)OCC1CCC(N2CNC3CNCNC32)O1 O=[PH](OCC1CCC(c2ccccn2)O1)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1 CO;COC;cnc;cC(N)=O;COP(=O)(O)OP(=O)(O)OC;cn(C)c;cN IMPPAT3_PHYID016767 CID_2773624 4-Hydroxyisoleucine 4-hydroxy-isoleucine|4-hydroxyisoleucine CID_2773624 CHEMBL4101687 SCHEMBL52746 MolPort-008-155-393 CC([C@@H]([C@@H](C(=O)O)N)C)O CC[C@@H][C@@H]C=O)O))N))C))O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4?,5-/m0/s1 OSCCDBFHNMXNME-DSDZBIDZSA-N CC(=O)O;CN;CO IMPPAT3_PHYID016768 CAS_74350-29-1 Graecunin D graecunin d [NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)[C@H](O)C)[C@H](O)C)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)O [NH3+]CC=O)N[C@H]C=O)N[C@H]C=O)NCCC[C@H]5C=O)N[C@H]C=O)N[C@H]C=O)NCC=O)N[C@H]C=O)N[C@H]C=O)NCC=O)O)))))Ccc[nH]cc5cccc6)))))))))))))[C@H]O)C))))))))[C@H]O)C)))))CCC=O)O)))))))))))))CC=O)O))))))Ccccccc6))O InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/p+1/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1 YYYJTUAEGPSBSQ-GZCAAYOFSA-O CC(CCCC1CCC2CCCCC21)CCC(C)CCC(C)CCC(C)CCC(C)C1CCCC1C(C)CCC(C)CCC1CCCCC1 OC(CCC1CCCCC1)NCC(O)N1CCCC1C(O)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CNC2CCCCC12 O=C(CCc1ccccc1)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12 C[NH3+];CC(=O)NC;CNC(C)=O;CN(C(C)=O)C;CC(=O)O;c[nH]c;CO;cO IMPPAT3_PHYID016769 CID_156783 Graecunin E graecunin e CID_156783 OCC1OC(OC2C(OCC3OC(OC4CCC5(C(=CCC6C5CCC5(C6CC6C5C(C)C5(O6)CCC(CO5)C)C)C4)C)C(C(C3O)O)O)OC(C(C2O)O)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O OCCOCOCCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))OCCC6O))O))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)68-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3 QBFOXISCLSPTBT-UHFFFAOYSA-N C1CCC(CC2CCC(CC3CCCCC3CCC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCCOC3OCC3CCCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)O3)OC2)OC1 C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCC(OC5CCCCO5)CO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;COC(C)OC;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID016770 CID_156784 Graecunin G graecunin g CID_156784 OCC1OC(OC2C(OCC3OC(OC4CCC5(C(=CCC6C5CCC5(C6CC6C5C(C)C5(O6)CCC(CO5)C)C)C4)C)C(C(C3O)O)O)OC(C(C2O)O)C)C(C(C1O)O)O OCCOCOCCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))OCCC6O))O))C))))))CCC6O))O))O InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3 CLTHDRYPLHEQEI-UHFFFAOYSA-N C1CCC(CC2CCCCC2CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 C1CCC(OC2CCCOC2OCC2CCCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;COC(OC)C;COC(C)OC;CC=C(C)C;COC(C)(C)OC IMPPAT3_PHYID016771 CID_12267346 Trigoforin trigoforin|Trigoforin|Trigoforin(3,4,7-trimethylcoumarin)|trigoforin)3,4,7-trimethylcoumarin) CID_12267346 SCHEMBL3682321 Cc1ccc2c(c1)oc(=O)c(c2C)C Ccccccc6)oc=O)cc6C))C InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3 KAFSSZHADPCOBG-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 c=O;coc IMPPAT3_PHYID016772 CID_366 4-Methylumbelliferyl acetate 7-acetoxy-4-methyl coumarin|7-acetoxy-4-methyl coumarin|7-acetoxy-4-methylcoumarin CID_366 CHEMBL12019 CHEBI:17763 ZINC000000057912 SCHEMBL335474 MolPort-000-480-282 CC(=O)Oc1ccc2c(c1)oc(=O)cc2C CC=O)Occcccc6)oc=O)cc6C InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 HXVZGASCDAGAPS-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC(C)=O;coc;c=O IMPPAT3_PHYID016773 CID_14376438 Trigraecum trigraecum CID_14376438 CHEBI:174529 ZINC000013322309 SCHEMBL13730323 COc1cc2c(=O)cc(oc2cc1O)c1ccccc1 COcccc=O)ccoc6cc%10O)))))cccccc6 InChI=1S/C16H12O4/c1-19-16-7-11-12(17)8-14(10-5-3-2-4-6-10)20-15(11)9-13(16)18/h2-9,18H,1H3 BJBKXYIIWYIZCX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;c=O;coc IMPPAT3_PHYID016774 CID_443753 Calcium pantothenate calcium pantothenate CID_443753 CHEMBL1901349 CHEBI:31345 568ET80C3D SCHEMBL34427 MolPort-035-758-525 OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2] OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.[Ca+2] InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1 FAPWYRCQGJNNSJ-UBKPKTQASA-L CO;CNC(C)=O;CC(=O)[O-];[Ca+2] IMPPAT3_PHYID016775 CID_44257683 Vitexin 2''-O-p-coumarate "vitexin-2’’-o-p-coumarate|vitexin-2""-o-p-coumarate|vitexin-2''-o-p-coumarate" CID_44257683 OCC1O[C@H](C([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O OCCO[C@H]C[C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O))))))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22?,26-,27+,29+,30?/m1/s1 FJGOEBQRHWKKJH-HDSLRLKJSA-N CC(CCC1CCCCC1)CC1CCCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 OC(CCC1CCCCC1)OC1CCCOC1C1CCCC2C(O)CC(C3CCCCC3)OC21 O=C(C=Cc1ccccc1)OC1CCCOC1c1cccc2c(=O)cc(-c3ccccc3)oc12 CO;c=O;COC;c/C=C/C(=O)OC;cO;coc IMPPAT3_PHYID016776 CID_6421106 3-Amino-4,5-dimethyl-2(5H)-furanone 3-amino-45-dimethyl-25h-furanone CID_6421106 CC1OC(=O)C(=C1C)N CCOC=O)C=C5C))N InChI=1S/C6H9NO2/c1-3-4(2)9-6(8)5(3)7/h4H,7H2,1-2H3 AFXUOKDSKBJSRH-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=C(N)C(=O)OC1 IMPPAT3_PHYID016777 CID_62835 3-Hydroxy-4,5-dimethylfuran-2(5H)-one 45-dimethyl-3-hydroxy-25h-furanone|sotolone CID_62835 CHEMBL3185688 CHEBI:67890 T62RL2NEGW SCHEMBL246671 MolPort-003-960-150 CC1OC(=O)C(=C1C)O CCOC=O)C=C5C))O InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 UNYNVICDCJHOPO-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 CC1=C(O)C(=O)OC1 IMPPAT3_PHYID016778 CID_44258348 Isoswertisin 4'-O-glucoside isoswertisin-4'-o-glucoside CID_44258348 OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(c(cc3O)OC)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))OC)))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))))CC[C@@H]6O))O))O InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,22+,23?,24?,25?,27+,28-/m1/s1 ZCDDNVDFOHBRBE-SKDSQZTMSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12 CO;cO[C@@H](C)OC;c=O;coc;cO;cOC;COC IMPPAT3_PHYID016779 CID_44257983 Wyomin wyomin|Wyomin CID_44257983 OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)[C@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3/t9?,17?,18?,21-,22+,23+,25-,26-,27-,28?,29?,30?,31-,32+,33+/m0/s1 LHMSJZLSCNPWNJ-DQZXOAIFSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)C(C3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)C(C3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)c(C3CCCCO3)cc12 CO;COC;cO[C@@H](C)OC;CO[C@@H](C)OC;cO;c=O;coc IMPPAT3_PHYID016780 CID_441563 DIMBOA glucoside 2-(2-hydroxy-4,7-dimethoxy-1-4(2h)-benzoxazin-3-one-beta-d-glucoside|2-(2-hydroxy-7-methoxy-1,4(2h)-benzoxazin-3(4h)-on-beta-d-glucoside|2-(2,4-dihydroxy-1,4(2h)-benzoxazin-3(4h)-on-beta-d-glucoside|2-(2,4-dihydroxy-7-methoxy-1-4(2h)-benzoxazin-3-(4h)on)-beta-d-glucoside|(2r)-β-d-glucopyranosyloxy-4-hydroxy-7-methoxy-2h-1,4-benzoxazin-3(4h)-one CID_441563 CHEMBL519905 CHEBI:37573 OC[C@H]1O[C@@H](O[C@H]2Oc3cc(OC)ccc3N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]OcccOC))ccc6NC%10=O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 WTGXAWKVZMQEDA-XFWGRBSCSA-N CC1CC2CCCCC2CC1CC1CCCCC1 OC1NC2CCCCC2OC1OC1CCCCO1 O=C1Nc2ccccc2OC1OC1CCCCO1 CO;CO[C@@H](O[C@H]1OccN(O)C1=O)C;cOC IMPPAT3_PHYID016781 CHEMSPIDER_10673579 Acetyl propionate acetyl propionate CCC(=O)OC(=O)C CCC=O)OC=O)C InChI=1S/C5H8O3/c1-3-5(7)8-4(2)6/h3H2,1-2H3 KLUDQUOLAFVLOL-UHFFFAOYSA-N CC(=O)OC(C)=O IMPPAT3_PHYID016782 CID_123222 5-Hexenenitrile 5-hexenenitrile CID_123222 ZINC000002539655 SCHEMBL150327 C=CCCCC#N C=CCCCC#N InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2 UNAQSRLBVVDYGP-UHFFFAOYSA-N C=CC;CC#N IMPPAT3_PHYID016783 CID_527821 1-(6-Methyl-2-pyrazinyl)ethanone 2-acetyl-6-methylpyrazine CID_527821 ZINC000002516014 SCHEMBL10307337 Cc1cncc(n1)C(=O)C Cccnccn6)C=O)C InChI=1S/C7H8N2O/c1-5-3-8-4-7(9-5)6(2)10/h3-4H,1-2H3 YVSDZDUKXQLFLV-UHFFFAOYSA-N C1CCCCC1 C1CNCCN1 c1cnccn1 cC(C)=O;cnc IMPPAT3_PHYID016784 CID_86755 2,2,4-Trimethyl-1,3-pentanediol 3-isobutyrate 2,2,4-trimethyl-1,3-pentanediol-3-monoisobutyrate CID_86755 9J6J5RYM63 SCHEMBL112832 OCC(C(C(C)C)OC(=O)C(C)C)(C)C OCCCCC)C))OC=O)CC)C)))))C)C InChI=1S/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3 OMIPYZUJVKWOLI-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID016785 CID_5251220 2-Amino-7-methoxyphenoxazin-3-one 2-amino-7-methoxy-phenoxazin-3-one CID_5251220 SCHEMBL3764052 COc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N COcccccc6)oc-cn6)ccc=O)c6))N InChI=1S/C13H10N2O3/c1-17-7-2-3-9-12(4-7)18-13-6-11(16)8(14)5-10(13)15-9/h2-6H,14H2,1H3 DDHPPCVMQOXUFB-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1 OC1CCC2NC3CCCCC3OC2C1 O=c1ccc2nc3ccccc3oc-2c1 cOC;coc;cnc;c=O;cN IMPPAT3_PHYID016786 CID_28495 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 24-dihydroxy-14-benzoxazin-3-one|2,4-dihydroxy-1,4-benzoxazin-3-one CID_28495 CHEMBL483002 CHEBI:63558 4J4378V66G SCHEMBL914002 MolPort-028-750-132 O=C1C(O)Oc2c(N1O)cccc2 O=CCO)OccN6O))cccc6 InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H COVOPZQGJGUPEY-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1COC2CCCCC2N1 O=C1COc2ccccc2N1 O=C1C(O)OccN1O IMPPAT3_PHYID016787 CID_5321825 Bis-ferulamidobutane diferuloylputrescine CID_5321825 CHEMBL1088758 CHEBI:173179 576NVQ5724 SCHEMBL10735557 COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O COccc/C=C/C=O)NCCCCNC=O)/C=C/cccccc6)OC)))O)))))))))))))))))ccc6O InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+ CHEMZHJQHCVLFI-MKICQXMISA-N CC(CCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 OC(CCC1CCCCC1)NCCCCNC(O)CCC1CCCCC1 O=C(C=Cc1ccccc1)NCCCCNC(=O)C=Cc1ccccc1 cOC;c/C=C/C(=O)NC;cO IMPPAT3_PHYID016788 CID_46173375 1-(4-Hydroxy-3-methoxycinnamoylamino)-4-guanidinobutane feruloylagmatine CID_46173375 COc1cc(/C=C/C(=O)NCCCC[NH+]=C(N)N)ccc1O COccc/C=C/C=O)NCCCC[NH+]=CN)N)))))))))))ccc6O InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ UBMDAKWARMURDL-FNORWQNLSA-O C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(=O)NC;C[NH+]=C(N)N;cO IMPPAT3_PHYID016789 CID_536454 2(3H)-Benzofuranone, hexahydro-4,4,7a-trimethyl- tetrahydroactinidiolide CID_536454 CHEMBL2271636 SCHEMBL10737319 O=C1CC2C(O1)(C)CCCC2(C)C O=CCCCO5)C)CCCC6C)C InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3 IGSYVKHPYSDDQD-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1CC2CCCCC2O1 COC(=O)C IMPPAT3_PHYID016790 CID_13117012 Isoxazol-4-ol 4-hydroxyisoxazole|4-Hydroxyisoxazole CID_13117012 ZINC000039399146 SCHEMBL277062 MolPort-023-314-096 Oc1conc1 Occonc5 InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H ABFBKQBATYREHU-UHFFFAOYSA-N C1CCCC1 C1CNOC1 c1cnoc1 cO;cnoc IMPPAT3_PHYID016791 CID_329486 Prieurianin prieurianin CID_329486 CHEMBL1989748 O=COC1C(C(=C)C2(C(C1OC(=O)C(C(CC)C)O)(C)C(CC2=O)c1ccoc1)O)C1(C)C(OC(=O)C)CC(=O)OC(C1CC(=O)OC)(C)COC(=O)C O=COCCC=C)CCC6OC=O)CCCC))C))O)))))C)CCC5=O)))cccoc5)))))))O)))CC)COC=O)C)))CC=O)OCC7CC=O)OC)))))C)COC=O)C InChI=1S/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3 LRLMYQFHTXHFRH-UHFFFAOYSA-N CC1CCCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)CC1 CC1C(C2CCOC(O)CC2)CCC2C(C3CCOC3)CC(O)C12 C=C1C(C2CCOC(=O)CC2)CCC2C1C(=O)CC2c1ccoc1 COC=O;C=C(C)C;COC(C)=O;CO;CC(=O)C;coc;COC(=O)C IMPPAT3_PHYID016792 CID_102004872 [(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate tussilagone|Tussilagone CID_102004872 ZINC000299817435 MolPort-039-339-148 CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](OC(=O)C)C)/C CC/C=C/C=O)O[C@@H]C[C@@H]CC)C))[C@H][C@H]C6=C))CC=O)[C@@H]5[C@@H]OC=O)C)))C)))))))))))))/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22-,23-/m0/s1 CFUPNMDNSQIWBB-IUYOBALFSA-N CC1CC2CCCC(C)C2C1 CC1CCCC2CC(O)CC12 C=C1CCCC2CC(=O)CC12 C/C(C)=C/C(=O)OC;C=C(C)C;CC(=O)C;CC(=O)OC IMPPAT3_PHYID016793 CID_24978162 (Z)-1,5-Undecadiene 1,5(z)-undecadiene CID_24978162 CCCCC/C=C\CCC=C CCCCC/C=C\CCC=C InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9- RVJZHJPKLYEVOX-LUAWRHEFSA-N C=CC;C/C=C\C IMPPAT3_PHYID016794 CID_6443977 Farfaratin farfaratin|Farfaratin CID_6443977 CC/C(=C/C(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2[C@@H](C1=C)CC(=O)[C@@H]2C(OC(=O)C)C)/C CC/C=C/C=O)O[C@H]C[C@H]CC)C))[C@@H][C@@H]C6=C))CC=O)[C@@H]5COC=O)C)))C)))))))))))))/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m1/s1 CFUPNMDNSQIWBB-MTLBRCJSSA-N CC1CC2CCCC(C)C2C1 CC1CCCC2CC(O)CC12 C=C1CCCC2CC(=O)CC12 C/C(C)=C/C(=O)OC;C=C(C)C;CC(=O)C;COC(C)=O IMPPAT3_PHYID016795 CID_6442498 Neosenkirkine neosenkirkine|Neosenkirkine CID_6442498 CHEMBL469650 C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C C/C=C\C[C@@H]C)[C@@]C)O)C=O)OCC=CCNCC[C@@H]OC\%16=O)))C8=O)))))C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19-/m1/s1 HPDHKHMHQGCNPE-HKZJLVJOSA-N CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C CC1CCCC(O)OCC2CCNCCC(OC1O)C2O C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O C/C=C(\C)C(=O)OC;CO;COC(=O)C;CC=C(C)C(=O)C;CN(C)C IMPPAT3_PHYID016796 CID_101641867 Tussilagolactone tussilagolactone|Tussilagolactone CID_101641867 CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)[C@H](OC(=O)C(CC)C)OC(=O)[C@@H]2[C@H](OC(=O)C)C)/C CC/C=C/C=O)O[C@@H]C[C@@H]CC)C))[C@H][C@H]C6=C))[C@H]OC=O)CCC))C))))OC=O)[C@@H]6[C@H]OC=O)C)))C))))))))))))))/C InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20+,21-,23+,24-,25+,28-/m1/s1 BYLJOPYWVHDOGY-DJLXIMJHSA-N CC1CCC2C(C)CCCC2C1 CC1CCCC2CC(O)OCC12 C=C1CCCC2CC(=O)OCC12 CC(=O)OC;C/C(C)=C/C(=O)OC;C=C(C)C;CC(=O)O[C@@H](C)OC(=O)C IMPPAT3_PHYID016797 CID_6436710 cis-8-Undecen-1-al (8z)-undecenal|8-Undecenal, (8Z)- CID_6436710 ZINC000005019197 U4OQ6978QW SCHEMBL3506004 CC/C=C\CCCCCCC=O CC/C=C\CCCCCCC=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h3-4,11H,2,5-10H2,1H3/b4-3- DWQXOILNGUCNSH-ARJAWSKDSA-N C/C=C\C;CC=O IMPPAT3_PHYID016798 CID_13942807 3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol 14-hydroxyiso-tylocrebrine|14-hydroxyisotylocrebrine CID_13942807 COc1cc2c(cc1OC)c1CN3CCCC3C(c1c1c2c(OC)c(OC)cc1)O COcccccc6OC))))cCNCCCC5Cc9cc%13cOC))cOC))cc6)))))))O InChI=1S/C24H27NO5/c1-27-18-8-7-13-21-16(12-25-9-5-6-17(25)23(21)26)14-10-19(28-2)20(29-3)11-15(14)22(13)24(18)30-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3 MGVIWPMJQXPEDE-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C;CO IMPPAT3_PHYID016799 CID_12304631 (+)-Isotylocrebrine (+)-isotylocrebrine CID_12304631 CHEMBL520783 ZINC000038796306 COc1cc2c(cc1OC)c1CN3CCC[C@H]3Cc1c1c2c(OC)c(OC)cc1 COcccccc6OC))))cCNCCC[C@H]5Cc9cc%13cOC))cOC))cc6 InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1 ZRGRTHUWZSWRSQ-AWEZNQCLSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C IMPPAT3_PHYID016800 CID_6426880 Deoxytylophorinine deoxytylophorinine|Deoxytylophorinine CID_6426880 CHEMBL497756 SCHEMBL13222726 COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CC2CCCN2C1)OC COcccccc6)cccOC))ccc6cc%10CCCCCN5C9)))))))))))OC InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3 RFPUTOSCASFEEO-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C IMPPAT3_PHYID016801 CID_10763252 Septicine septicine|Septicine CID_10763252 CHEMBL1092163 COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC COcccccc6OC))))C=CC[C@@H]NC6)CCC5))))))cccccc6)OC)))OC InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1 MXMHNOVMTJDCLE-GOSISDBHSA-N C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1 cOC;cC(=C(c)C)C;CN(C)C IMPPAT3_PHYID016802 CID_15627984 Tyloindicine A tyloindicine a|Tyloindicine A|tyloindicine a CID_15627984 COc1ccc2c(c1OC)c1c(c3c2CN2CCCC2C3)ccc(c1OC)OC COcccccc6OC)))cccc6CNCCCC5C9)))))))))cccc6OC)))OC InChI=1S/C24H27NO4/c1-26-19-9-7-15-17-12-14-6-5-11-25(14)13-18(17)16-8-10-20(27-2)24(29-4)22(16)21(15)23(19)28-3/h7-10,14H,5-6,11-13H2,1-4H3 FAGLRYVRVBPJIP-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C IMPPAT3_PHYID016803 CID_101831586 Tyloindicine B tyloindicine b|Tyloindicine B|tyloindicine b CID_101831586 ZINC000014824724 COc1ccc(cc1O)C1=C(CN2[C@@](C1)(C)CCC2)c1cccc(c1)OC(=O)C COcccccc6O)))C=CCN[C@@]C6)C)CCC5))))))cccccc6)OC=O)C InChI=1S/C24H27NO4/c1-16(26)29-19-7-4-6-17(12-19)21-15-25-11-5-10-24(25,2)14-20(21)18-8-9-23(28-3)22(27)13-18/h4,6-9,12-13,27H,5,10-11,14-15H2,1-3H3/t24-/m0/s1 NXAUETMHJIPRPU-DEOSSOPVSA-N C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1 cOC;cO;cC(=C(c)C)C;CN(C)C;cOC(C)=O IMPPAT3_PHYID016804 CID_101833781 Tyloindicine C tyloindicine c|Tyloindicine C|tyloindicine c CID_101833781 COc1cc2c3CN4CCCC4[C@H](c3c3c(c2cc1O)c(O)c(cc3)OC)C COccccCNCCCC5[C@H]c9ccc%13cc%17O))))cO)ccc6))OC)))))))C InChI=1S/C23H25NO4/c1-12-17-5-4-8-24(17)11-16-14-10-20(28-3)18(25)9-15(14)22-13(21(12)16)6-7-19(27-2)23(22)26/h6-7,9-10,12,17,25-26H,4-5,8,11H2,1-3H3/t12-,17?/m1/s1 ASWCGGYYDPIGTF-MTATWXBHSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;CN(C)C;cO IMPPAT3_PHYID016805 CID_101833782 Tyloindicine D tyloindicine d|Tyloindicine D|tyloindicine d CID_101833782 COC1CCC2N1Cc1c(C2)c2ccc(c(c2c2c1ccc(c2O)OC)OC)OC COCCCCN5CccC6)cccccc6cc%10cccc6O))OC))))))))OC)))OC InChI=1S/C24H27NO5/c1-27-18-8-6-15-17-12-25-13(5-10-20(25)29-3)11-16(17)14-7-9-19(28-2)24(30-4)22(14)21(15)23(18)26/h6-9,13,20,26H,5,10-12H2,1-4H3 IWZVSWZVXKAZJF-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 COC(C)N(C)C;cO;cOC IMPPAT3_PHYID016806 CID_6426879 Tyloindicine E tyloindicine e|Tyloindicine E|tyloindicine e CID_6426879 COc1ccc2c(c1)c1cc(O)c(cc1c1c2CC2CCCN2C1)OC COcccccc6)cccO)ccc6cc%10CCCCCN5C9)))))))))))OC InChI=1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3 DACRWRGHESRUQW-UHFFFAOYSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 cOC;cO;CN(C)C IMPPAT3_PHYID016807 CID_373658 (6r,8Ar)-6-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2,3,5,6-tetrahydroindolizin-8a(1h)-ol tyloindicine f|Tyloindicine F|tyloindicine f CID_373658 CHEMBL1976561 SCHEMBL8977419 COc1ccc(cc1)C1=C[C@]2(O)CCCN2C[C@@H]1c1ccc(c(c1)OC)OC COcccccc6))C=C[C@]O)CCCN5C[C@@H]9cccccc6)OC)))OC InChI=1S/C23H27NO4/c1-26-18-8-5-16(6-9-18)19-14-23(25)11-4-12-24(23)15-20(19)17-7-10-21(27-2)22(13-17)28-3/h5-10,13-14,20,25H,4,11-12,15H2,1-3H3/t20-,23-/m1/s1 WHTUBPJAGYKOQP-NFBKMPQASA-N C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 C1=C(c2ccccc2)C(c2ccccc2)CN2CCCC12 cOC;cC1=C[C@](O)(C)N(C)CC1 IMPPAT3_PHYID016808 CID_373659 (8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol tyloindicine g|Tyloindicine G|tyloindicine g CID_373659 CHEMBL1984171 ZINC000005839261 SCHEMBL8977404 COc1cc2[C@H]3CN4CCC[C@]4(C=C3c3c(-c2cc1OC)cc(c(c3)OC)OC)O COccc[C@H]CNCCC[C@]5C=C9cc-c%13cc%17OC)))))cccc6)OC)))OC))))))))O InChI=1S/C24H27NO5/c1-27-20-8-14-15-9-21(28-2)23(30-4)11-17(15)19-13-25-7-5-6-24(25,26)12-18(19)16(14)10-22(20)29-3/h8-12,19,26H,5-7,13H2,1-4H3/t19-,24-/m1/s1 KKOZIXJFGMEJCY-NTKDMRAZSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 C1=C2c3ccccc3-c3ccccc3C2CN2CCCC12 cOC;cC1=C[C@](O)(C)N(C)CC1 IMPPAT3_PHYID016809 CID_373660 (8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol tyloindicine h|Tyloindicine H|tyloindicine h CID_373660 CHEMBL1970992 ZINC000005839269 COc1cc2-c3c(C4=C[C@H]5N(C[C@@H]4c2cc1OC)CCC5)ccc(c3O)OC COccc-ccC=C[C@H]NC[C@@H]6c%10cc%14OC)))))))CCC5)))))))cccc6O))OC InChI=1S/C23H25NO4/c1-26-19-7-6-14-15-9-13-5-4-8-24(13)12-18(15)16-10-20(27-2)21(28-3)11-17(16)22(14)23(19)25/h6-7,9-11,13,18,25H,4-5,8,12H2,1-3H3/t13-,18-/m0/s1 KXSJHSREHJDQJT-UGSOOPFHSA-N C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 C1=C2c3ccccc3-c3ccccc3C2CN2CCCC12 cOC;cC(=CC)C;CN(C)C;cO IMPPAT3_PHYID016810 CID_373661 5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol tyloindicine i|Tyloindicine I|tyloindicine i CID_373661 CHEMBL1970704 COc1ccc(cc1OC)C1=CN2CCC[C@H]2C=C1c1cc(O)c(c(c1)OC)OC COcccccc6OC))))C=CNCCC[C@H]5C=C9cccO)ccc6)OC)))OC InChI=1S/C24H27NO5/c1-27-21-8-7-15(11-22(21)28-2)19-14-25-9-5-6-17(25)13-18(19)16-10-20(26)24(30-4)23(12-16)29-3/h7-8,10-14,17,26H,5-6,9H2,1-4H3/t17-/m0/s1 ZFICSRNQVIMLDY-KRWDZBQOSA-N C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1 C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1 C1=C(c2ccccc2)C(c2ccccc2)=CN2CCCC12 cOC;cC1=CCN(C)C=C1c;cO IMPPAT3_PHYID016811 CID_3036945 Gambirine gambirine|Gambirine CID_3036945 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1c(O)ccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cO)ccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15-,18-/m0/s1 IIRZCWUQUBSIPF-ZZTFNPIZSA-N C1CCC2C(C1)CC1C3CCCCC3CCC21 C1CCC2C(C1)NC1C2CCN2CCCCC12 c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 CO/C=C(\C)C(=O)OC;CN(C)C;c[nH]c;cO IMPPAT3_PHYID016812 CID_56961712 2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol gambiriin a1 CID_56961712 Oc1cc(O)c(c(c1)O)CC(C(c1c(O)cc(c2c1OC(C(C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O OcccO)ccc6)O))CCCccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O)))))cccccc6)O))O))))))O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2 AAOPKIFUFWCDQZ-UHFFFAOYSA-N C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)CC32)CC1 C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)OC32)CC1 c1ccc(CCC(c2ccccc2)c2cccc3c2OC(c2ccccc2)CC3)cc1 cO;CO;cOC IMPPAT3_PHYID016813 CID_16203168 Gambiriin A2 gambiriin a2 CID_16203168 CHEBI:81326 ZINC000056874789 Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O OcccO)ccc6)O))C[C@@H][C@@H]ccO)cccc6O[C@H][C@H]C6)O))cccccc6)O))O)))))))))O)))))cccccc6)O))O))))))O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1 AAOPKIFUFWCDQZ-CXXWFMJBSA-N C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)CC32)CC1 C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)OC32)CC1 c1ccc(CCC(c2ccccc2)c2cccc3c2OC(c2ccccc2)CC3)cc1 cO;CO;cOC IMPPAT3_PHYID016814 CID_46173995 Gambiriin A3 gambiriin a3 CID_46173995 CHEBI:81327 ZINC000056874790 Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O OcccO)ccc6)O))C[C@@H][C@@H]ccO)cccc6O))C[C@@H][C@H]O6)cccccc6)O))O))))))O))))))))cccccc6)O))O))))))O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1 MIFNNWIZHGVHPR-BKVCSMAQSA-N C1CCC(CCC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2)CC1 C1CCC(CCC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2)CC1 c1ccc(CCC(c2ccccc2)c2ccc3c(c2)CCC(c2ccccc2)O3)cc1 cO;CO;cOC IMPPAT3_PHYID016815 CID_16203169 Gambiriin B1 gambiriin b1|Gambiriin B1 CID_16203169 CHEBI:81328 ZINC000056874792 Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O))C[C@@H]Occ[C@H]5cccccc6)O))O))))))cO[C@@H][C@H]Cc6cc%10)O))))O))cccccc6)O))O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1 HLOYODWMNGTCGH-SEGPTPNXSA-N C1CCC(CC2CC3CCC4CCC(C5CCCCC5)CC4C3C2C2CCCCC2)CC1 C1CCC(CC2OC3CCC4CCC(C5CCCCC5)OC4C3C2C2CCCCC2)CC1 c1ccc(CC2Oc3ccc4c(c3C2c2ccccc2)OC(c2ccccc2)CC4)cc1 cO;CO;cOC IMPPAT3_PHYID016816 CID_16203171 Gambiriin B2 gambiriin b2|Gambiriin B2 CID_16203171 CHEBI:81329 ZINC000056874793 Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O))C[C@@H]Occ[C@H]5cccccc6)O))O))))))cO[C@H][C@H]Cc6cc%10)O))))O))cccccc6)O))O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1 HLOYODWMNGTCGH-JVGXHWGJSA-N C1CCC(CC2CC3CCC4CCC(C5CCCCC5)CC4C3C2C2CCCCC2)CC1 C1CCC(CC2OC3CCC4CCC(C5CCCCC5)OC4C3C2C2CCCCC2)CC1 c1ccc(CC2Oc3ccc4c(c3C2c2ccccc2)OC(c2ccccc2)CC4)cc1 cO;CO;cOC IMPPAT3_PHYID016817 CID_46173996 Gambiriin B3 gambiriin b3|Gambiriin B3 CID_46173996 CHEBI:81330 ZINC000056874794 Oc1cc(O)c(c(c1)O)C[C@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c(O)c1c(c2)O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O OcccO)ccc6)O))C[C@H]Occ[C@H]5cccccc6)O))O))))))cO)ccc6)O[C@@H][C@H]C6)O))cccccc6)O))O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1 FFCVTFZKQFEUKL-YJRUHBOJSA-N C1CCC(CC2CC3CC4CC(C5CCCCC5)CCC4CC3C2C2CCCCC2)CC1 C1CCC(CC2OC3CC4OC(C5CCCCC5)CCC4CC3C2C2CCCCC2)CC1 c1ccc(CC2Oc3cc4c(cc3C2c2ccccc2)CCC(c2ccccc2)O4)cc1 cO;CO;cOC IMPPAT3_PHYID016818 CID_442115 Roxburghine B roxburghine b CID_442115 CHEBI:8903 ZINC000004097969 COC(=O)C1=CN2CCc3c([C@]2([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 COC=O)C=CNCCcc[C@]6[C@H][C@@H]%10C[C@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C))[nH]cc5cccc6 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1 SHKMVIVFLHPOSB-TVRWTGHXSA-N C1CCC2C(C1)CC1C3CC4CCC5CCC6C7CCCCC7CC6C5C4CC3CCC21 C1CCC2C(C1)NC1C2CCN2CC3C(CCN4CCC5C6CCCCC6NC5C34)CC12 C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12 COC(=O)C(=CN(C)C)C;CN(C)C;c[nH]c IMPPAT3_PHYID016819 CID_10091424 Corynoxine B corynoxine b CID_10091424 CHEMBL1909423 CHEBI:70070 ZINC000017149644 SCHEMBL17531564 MolPort-046-417-454 CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12C(=O)Nc2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@H]6CC))))CC[C@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22-/m1/s1 DAXYUDFNWXHGBE-XYEDMTIPSA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(\C)C(=O)OC;CN(C)C;cNC(=O)C IMPPAT3_PHYID016820 CID_16928 Homovanillyl alcohol homovanillyl alcohol CID_16928 CHEMBL3747068 CHEBI:173769 ZINC000000388293 9A7EE8MS6A SCHEMBL43681 MolPort-001-794-486 OCCc1ccc(c(c1)OC)O OCCcccccc6)OC)))O InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 XHUBSJRBOQIZNI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC;cO IMPPAT3_PHYID016821 CID_12309636 (-)-Pinoresinol (-)-pinoresinol CID_12309636 CHEMBL267963 CHEBI:67245 ZINC000001667643 SCHEMBL15481159 MolPort-039-338-793 COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O COcccccc6O))))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OC)))O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 HGXBRUKMWQGOIE-NSMLZSOPSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;cO;COC IMPPAT3_PHYID016822 CID_5282947 Coriolic acid 13-hydroxyoctadeca-cis-9-trans-11-dienoic-acid CID_5282947 CHEBI:72639 SCHEMBL2467201 CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)O CCCCCC/C=C/C=C\CCCCCCCC=O)O)))))))))))))O InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ HNICUWMFWZBIFP-BSZOFBHHSA-N C/C=C\C=C\C;CC(=O)O;CO IMPPAT3_PHYID016823 CID_9976812 (+)-Neoolivil (+)-neoolivil CID_9976812 CHEMBL464631 ZINC000040873153 OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O OC[C@H][C@@H]O[C@H][C@@H]5CO)))cccccc6)OC)))O)))))))cccccc6)OC)))O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 NYDZRKZVFLLTLO-NSMLZSOPSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID016824 CID_7430404 Benzyl 2-hydroxy-5-methoxybenzoate benzyl 2-hydroxy-5-methoxybenzoate CID_7430404 ZINC000004952716 SCHEMBL7719669 COc1ccc(c(c1)C(=O)OCc1ccccc1)O COcccccc6)C=O)OCcccccc6))))))))))O InChI=1S/C15H14O4/c1-18-12-7-8-14(16)13(9-12)15(17)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3 GZYORCWEKZDWCP-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cOC;cC(=O)OC;cO IMPPAT3_PHYID016825 CID_6430728 Benzyl 2-hydroxy-6-methoxybenzoate benzyl 2-hydroxy-6-methoxybenzoate CID_6430728 CHEMBL451295 COc1cccc(c1C(=O)OCc1ccccc1)O COcccccc6C=O)OCcccccc6))))))))))O InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3 CGNJMCLXIMWKDY-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cOC;cC(=O)OC;cO IMPPAT3_PHYID016826 CID_584904 Benzyl 2-methoxybenzoate benzyl 2-methoxybenzoate CID_584904 SCHEMBL8432905 COc1ccccc1C(=O)OCc1ccccc1 COcccccc6C=O)OCcccccc6 InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)15(16)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 QEQSUVJMTPTKRW-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID016827 CID_71327489 Benzyl 2,5-dimethoxybenzoate benzyl 2,5-dimethoxybenzoate CID_71327489 COc1ccc(c(c1)C(=O)OCc1ccccc1)OC COcccccc6)C=O)OCcccccc6))))))))))OC InChI=1S/C16H16O4/c1-18-13-8-9-15(19-2)14(10-13)16(17)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 DIYALSWQLNYWNO-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cOC;cC(=O)OC IMPPAT3_PHYID016828 CID_10586364 Benzyl 2,6-dihydroxybenzoate benzyl 2,6-dihydroxybenzoate CID_10586364 SCHEMBL3919215 O=C(c1c(O)cccc1O)OCc1ccccc1 O=CccO)cccc6O)))))))OCcccccc6 InChI=1S/C14H12O4/c15-11-7-4-8-12(16)13(11)14(17)18-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2 UONCJNZKQVIGHS-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID016829 CID_370912 Benzyl 2,6-dimethoxybenzoate benzyl 2,6-dimethoxybenzoate CID_370912 CHEMBL491794 ZINC000001629268 MolPort-000-674-731 COc1cccc(c1C(=O)OCc1ccccc1)OC COcccccc6C=O)OCcccccc6))))))))))OC InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3 PKIYLOACOOWBCU-UHFFFAOYSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(OCC1CCCCC1)C1CCCCC1 O=C(OCc1ccccc1)c1ccccc1 cOC;cC(=O)OC IMPPAT3_PHYID016830 CID_44306490 Acetogenin Isodesacetyluvaricin|isodesacetyluvaricin CID_44306490 CHEMBL62800 ZINC000036242642 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))))))O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 URLVCROWVOSNPT-XOTOMLERSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016831 CID_5057078 4-[3,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one narumicin i|Narumicin I CID_5057078 CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCC(CCC1=CC(OC1=O)C)O)O)O CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C))))))O)))))))))))O))))))))))O InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 SXPGOPRMCQROGB-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016832 CID_14779587 Panalicin panalicin|Panalicin CID_14779587 CCCCCCC(CCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCC(CCC1=CC(OC1=O)C)O)O)O)O CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C))))))O)))))))))))O))))))))))O)))))O InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 TWTBOPCYWWNZHH-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016833 CID_101600446 Squamocin-28-one squamocin-28-one|Squamocin-28-one CID_101600446 CCCCCCC(=O)CCCC(C1CCC(O1)C1CCC(O1)CCCCCCCCCCCCCC1=CC(OC1=O)C)O CCCCCCC=O)CCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))))))))))))))))))))))O InChI=1S/C37H64O6/c1-3-4-5-16-20-31(38)21-18-23-33(39)34-26-27-36(43-34)35-25-24-32(42-35)22-17-14-12-10-8-6-7-9-11-13-15-19-30-28-29(2)41-37(30)40/h28-29,32-36,39H,3-27H2,1-2H3 RLICNSMALRTYLN-UHFFFAOYSA-N CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1 OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1 CC1=CCOC1=O;CC(C)=O;CO;COC IMPPAT3_PHYID016834 CID_101392148 Uvariamicin I uvariamicin i CID_101392148 CCCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCC1=CC(OC1=O)C)O)O CCCCCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCC=CCOC5=O)))C))))))))))))))))O))))))O InChI=1S/C38H70O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-34(39)36-29-30-37(43-36)35(40)28-25-22-19-16-13-12-14-17-20-23-26-33-31-32(2)42-38(33)41/h31-32,34-37,39-40H,3-30H2,1-2H3/t32?,34-,35-,36-,37-/m0/s1 JYTRVNUORRNNQU-OINPDUSQSA-N CC1CCCC1CCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016835 CID_101392149 Uvariamicin II uvariamicin ii|Uvariamicin II CID_101392149 CCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O CCCCCCCCCCCCC[C@@H][C@@H]CC[C@H]O5)[C@H]CCCCCCCCCCCCCCC=CCOC5=O)))C))))))))))))))))))O))))))O InChI=1S/C38H70O5/c1-3-4-5-6-7-8-11-15-18-21-24-27-34(39)36-29-30-37(43-36)35(40)28-25-22-19-16-13-10-9-12-14-17-20-23-26-33-31-32(2)42-38(33)41/h31-32,34-37,39-40H,3-30H2,1-2H3/t32?,34-,35-,36-,37-/m0/s1 WAJLONCSXDLBFY-OINPDUSQSA-N CC1CCCC1CCCCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016836 CID_44577079 uvariamicin-III uvariamicin iii CID_44577079 CHEMBL442872 ZINC000044280826 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O CCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))))))O))))))O InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33+,34+,35+,36+/m0/s1 GXSLYZATMZIZRT-AYJUPLJXSA-N CC1CCCC1CCCCCCCCCCCCCCCCCC1CCCC1 OC1OCCC1CCCCCCCCCCCCCCCCCC1CCCO1 O=C1OCC=C1CCCCCCCCCCCCCCCCCC1CCCO1 CC1=CCOC1=O;CO;COC IMPPAT3_PHYID016837 CID_9211 2H-Chromene benzopyran|2h-1-benzopyran CID_9211 CHEBI:35601 ZINC000002040905 7U3W6XRV5U SCHEMBL9208 MolPort-003-662-422 C1=Cc2c(OC1)cccc2 C=CccOC6))cccc6 InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2 KYNSBQPICQTCGU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=Cc2ccccc2OC1 cC=CC;cOC IMPPAT3_PHYID016838 CID_98971 4-Undecanol 4-undecanol CID_98971 SCHEMBL379214 CCCCCCCC(CCC)O CCCCCCCCCCC)))O InChI=1S/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3 FNORHVDKJWGANC-UHFFFAOYSA-N CO IMPPAT3_PHYID016839 CID_5363881 7-Isopropyl-7-methyl-nona-3,5-diene-2,8-dione 7-isopropyl-7-methyl-nona-3,5-diene-2,8-dione CID_5363881 CC(=O)/C=C/C=C/C(C(=O)C)(C(C)C)C CC=O)/C=C/C=C/CC=O)C))CC)C))C InChI=1S/C13H20O2/c1-10(2)13(5,12(4)15)9-7-6-8-11(3)14/h6-10H,1-5H3/b8-6+,9-7+ CVETYAIQGFCEGB-CDJQDVQCSA-N C/C=C/C=C/C(C)=O;CC(C)=O IMPPAT3_PHYID016840 CID_65689 Didrovaltrate didrovaltrate|didrovaltratum|dihydrovaltratum CID_65689 CHEMBL550227 CHEBI:4517 ZINC000004098336 KEN63D125F SCHEMBL424675 CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C CCCC=O)OCC=CO[C@H][C@H][C@@H]6C[C@@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)C)))))))))))))C InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 PHHROXLDZHUIGO-PNBTUHDLSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2CCC3(CO3)C2CO1 COC(C)=O;CC(=O)O[C@H]1CCC(C)=CO1;C[C@@]1(C)CO1;CC(=O)OC IMPPAT3_PHYID016841 CID_442436 Valtrate valepotriate|valeopotriate|valtrate|Valtrate|valtrates|valepotriates CID_442436 CHEMBL402061 CHEBI:9928 ZINC000004098355 L3JQ035X9B SCHEMBL1073699 MolPort-001-741-048 CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C CC=O)OCC=CO[C@H][C@H]C6=C[C@@H][C@@]5OC3)))OC=O)CCC)C)))))))))OC=O)CCC)C InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 BDIAUFOIMFAIPU-KVJIRVJXSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2=CCC3(CO3)C2CO1 COC(C)=O;CC(=O)O[C@H]1CC(=CC)C(C)=CO1;C[C@]1(C)CO1;CC(=O)OC IMPPAT3_PHYID016842 CID_10457051 Valerosidate valerosidate|valerosidatum|Valerosidatum CID_10457051 CHEBI:80904 ZINC000038143702 OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@@]3(C)O)O)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6C[C@@H][C@@]5C)O))O)))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 LANCLZFYVLANQS-RHMPUOGUSA-N C1CCC(CCC2CCCC3CCCC32)CC1 C1CCC(OCC2COCC3CCCC32)OC1 C1=C(COC2CCCCO2)C2CCCC2CO1 CO;CO[C@@H](C)OC;CC(=O)O[C@H]1CCC(C)=CO1 IMPPAT3_PHYID016843 CID_101413013 Sesquifenchene sesquifenchene CID_101413013 CC(=CCC1(C)C2CCC1C(=C)C2)C CC=CCCC)CCCC5C=C)C6)))))))))C InChI=1S/C14H22/c1-10(2)7-8-14(4)12-5-6-13(14)11(3)9-12/h7,12-13H,3,5-6,8-9H2,1-2,4H3 YTIBUTPIHQZZMW-UHFFFAOYSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID016844 CID_65717 Acevaltrate acevalterate|acevaltrate|acevaltrate CID_65717 CHEMBL563350 CHEBI:80704 ZINC000030731451 S9MFK45GY9 SCHEMBL2110695 MolPort-006-124-534 CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C CCCC=O)O[C@@H]OC=CC=C[C@@H][C@@][C@@H]95)CO3)))OC=O)CCOC=O)C)))C)C))))))))COC=O)C)))))))))))C InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 FWKBQAVMKVZEOT-STCFVSJZSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2=CCC3(CO3)C2CO1 CC(=O)O[C@H]1CC(=CC)C(C)=CO1;C[C@@]1(C)CO1;CC(=O)OC;COC(C)=O IMPPAT3_PHYID016845 CID_11762744 1-Homoacevaltrate 1-homoacevaltrate CID_11762744 CCC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@@][C@@H]95)CO3)))OC=O)CCOC=O)C)))C)C))))))))COC=O)C)))))))))))C InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14?,19-,22+,23-,25+/m0/s1 QJEWSMDVLSEWAR-OPTATRBJSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2=CCC3(CO3)C2CO1 CC(=O)O[C@H]1CC(=CC)C(C)=CO1;C[C@@]1(C)CO1;CC(=O)OC;COC(C)=O IMPPAT3_PHYID016846 CID_11103050 1-Homoisoacevaltrate 1-homoisoacevaltrate CID_11103050 CCC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@]3([C@@H]12)OC3)OC(=O)C)COC(=O)C(C(C)C)OC(=O)C)C CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@][C@@H]95)OC3)))OC=O)C))))))COC=O)CCC)C))OC=O)C))))))))))))))C InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14?,19-,21+,22?,24-,25+/m0/s1 XACDKHBZZCTLAX-IPYWJXQPSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2=CCC3(CO3)C2CO1 CC(=O)O[C@H]1CC(=CC)C(C)=CO1;C[C@]1(C)CO1;CC(=O)OC;COC(C)=O IMPPAT3_PHYID016847 CID_11287 1,8-Dimethylnaphthalene 1,8-dimethylnaphthalene CID_11287 CHEBI:48610 ZINC000002034704 22P9FW1L76 SCHEMBL588459 MolPort-003-929-169 Cc1cccc2c1c(C)ccc2 Ccccccc6cC)ccc6 InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3 XAABPYINPXYOLM-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID016848 CID_9965615 6-Methylapigenin 6-methylapigenin CID_9965615 SCHEMBL515131 MolPort-004-964-321 Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)C)O Occcccc6))ccc=O)cco6)cccc6O))C))O InChI=1S/C16H12O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-7,17-18,20H,1H3 ZLGRXDWWYMFIGI-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID016849 CID_159846 Baldrinal baldrinal CID_159846 CHEBI:80746 ZINC000005166240 SCHEMBL11487523 MolPort-020-005-969 O=Cc1ccc2-c1cocc2COC(=O)C O=Ccccc-c5cocc6COC=O)C InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3 QIUOVIRIFZOCLL-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC=O;coc;COC(C)=O IMPPAT3_PHYID016850 CID_6427543 Calarane calarane CID_6427543 C[C@@H]1CCCC2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2 C[C@@H]CCCC[C@@]6C)[C@H][C@H]C3C)C))CC6 InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11?,12-,13+,15+/m1/s1 MKGHZTWCWRGKCY-JBMNRGHBSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 IMPPAT3_PHYID016851 CID_15558731 [(1R,4aR,6R,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate dihydrovaltrate CID_15558731 CC(CC(=O)OCC1=CO[C@@H]([C@@H]2[C@H]1C[C@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C CCCC=O)OCC=CO[C@@H][C@@H][C@H]6C[C@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)C)))))))))))))C InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22+/m0/s1 PHHROXLDZHUIGO-LJQVGOIWSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2CCC3(CO3)C2CO1 COC(C)=O;CC(=O)O[C@@H]1CCC(C)=CO1;C[C@@]1(C)CO1;CC(=O)OC IMPPAT3_PHYID016852 CID_129317364 [(4aR,7R,7aR)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate ivhd-valtrate CID_129317364 CC(CC(=O)OC1OC=C([C@@]2([C@@H]1[C@@]1(CO1)C(C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C CCCC=O)OCOC=C[C@@][C@@H]6[C@@]CO3))CC5)OC=O)C))))))O))COC=O)CCC)C))OC=O)CCC)C))))))))))))))))C InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19?,22?,23-,25?,26+,27-/m1/s1 QPMVBTMUWDUUTJ-KUTRIIDVSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2CCC3(CO3)C2CO1 CC(=O)OC1CCC(C)=CO1;C[C@@]1(C)CO1;COC(C)=O;CO IMPPAT3_PHYID016853 CID_6847 1-Naphthoic acid naphthoic acid CID_6847 CHEMBL1160 CHEBI:36466 ZINC000000084134 2NIV4O66BH SCHEMBL17258 MolPort-000-689-235 OC(=O)c1cccc2c1cccc2 OC=O)cccccc6cccc6 InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) LNETULKMXZVUST-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC(=O)O IMPPAT3_PHYID016854 CID_42608163 6-Valerene-11-ol valerene CID_42608163 ZINC000059778528 C[C@H]1CC/C(=C\C(O)(C)C)/[C@H]2[C@@H]1CC[C@@H]2C C[C@H]CC/C=C\CO)C)C)))/[C@H][C@@H]6CC[C@@H]5C InChI=1S/C15H26O/c1-10-5-7-12(9-15(3,4)16)14-11(2)6-8-13(10)14/h9-11,13-14,16H,5-8H2,1-4H3/b12-9+/t10-,11-,13+,14-/m0/s1 IYMKPZYUEJPWPC-ULKFAFIRSA-N CC1CCCC2CCCC12 CC1CCCC2CCCC12 C=C1CCCC2CCCC12 C/C=C(\C)C;CO IMPPAT3_PHYID016855 CID_6428965 Bornyl hexanoate bornyl hexanoate CID_6428965 CCCCCC(=O)O[C@@H]1CC2C(C1(C)CC2)(C)C CCCCCC=O)O[C@@H]CCCC5C)CC5)))C)C InChI=1S/C16H28O2/c1-5-6-7-8-14(17)18-13-11-12-9-10-16(13,4)15(12,2)3/h12-13H,5-11H2,1-4H3/t12?,13-,16?/m1/s1 FVTTUTDGUCSLMA-MFOWVQHXSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID016856 CID_16396338 (1R,5R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene c15h20o2 CID_16396338 MolPort-002-511-739 CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccco1)C CC=CCC)[C@@H]C[C@H]6COC6))cccco5)))))))C InChI=1S/C15H20O2/c1-9-7-10(2)14-11(3)12(9)8-17-15(14)13-5-4-6-16-13/h4-7,9,11-12,14-15H,8H2,1-3H3/t9?,11?,12-,14+,15?/m1/s1 KGXZCJHFZYYKMQ-GMOJYXOHSA-N C1CCC(C2CCC3CCCC2C3)C1 C1CC2COC(C3CCCO3)C(C1)C2 C1=CC2CC(C1)COC2c1ccco1 COC;CC=C(C)C;coc IMPPAT3_PHYID016857 CID_73227702 Xanthorrhizyl acetate c17h24o2 (xanthorrhizyl acetate) CID_73227702 CC(=CCCC(c1ccc(c(c1)OC(=O)C)C)C)C CC=CCCCcccccc6)OC=O)C))))C)))))C)))))C InChI=1S/C17H24O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)17(11-16)19-15(5)18/h7,9-11,13H,6,8H2,1-5H3 XKMCYLNZRAOBOP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;cOC(C)=O IMPPAT3_PHYID016858 CID_101635455 alpha-Kessyl acetate α-kessyl acetate CID_101635455 ZINC000038321759 CC(=O)O[C@@H]1C[C@H]([C@@H]2[C@@H]1[C@]1(C)CC[C@H](C2)C(O1)(C)C)C CC=O)O[C@@H]C[C@H][C@@H][C@@H]5[C@]C)CC[C@H]C7)CO6)C)C))))))))C InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17+/m1/s1 SXGDMINSYARVTP-ZTUHZDJASA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC;CC(=O)OC IMPPAT3_PHYID016859 CID_91747306 Cryptofauronyl acetate cryptofauronyl acetate CID_91747306 CC(=O)O[C@@H]1CCC2(C3C1O[C@H](C2)[C@H](C3)C(C)C)C CC=O)O[C@@H]CCCCC6O[C@H]C6)[C@H]C6)CC)C)))))))C InChI=1S/C16H26O3/c1-9(2)11-7-12-15-13(18-10(3)17)5-6-16(12,4)8-14(11)19-15/h9,11-15H,5-8H2,1-4H3/t11-,12?,13-,14-,15?,16?/m1/s1 IHEPBMIPFUVAAE-MIROHHEDSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)O3 C1CC2CC3CCC2C(C1)O3 COC;CC(=O)OC IMPPAT3_PHYID016860 CID_91747307 Patchoulyl acetate patchoulyl acetate CID_91747307 CC(=O)O[C@]12CCC(C3[C@@]1(C)CCC(C2(C)C)C3)C CC=O)O[C@]CCCC[C@@]6C)CCCC%10C)C))C6))))))C InChI=1S/C17H28O2/c1-11-6-9-17(19-12(2)18)15(3,4)13-7-8-16(17,5)14(11)10-13/h11,13-14H,6-10H2,1-5H3/t11?,13?,14?,16-,17+/m1/s1 ZCUUERVRGQEHFO-PHCZBYGBSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)C3 CC(=O)OC IMPPAT3_PHYID016861 CID_585911 Alpha-terpinyl isovalerate α-terpenyl isovalerate CID_585911 41N48S2I2I SCHEMBL3503692 CC(CC(=O)OC(C1CCC(=CC1)C)(C)C)C CCCC=O)OCCCCC=CC6))C)))))C)C)))))C InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3 XRADSECIALQFFY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=C(C)C IMPPAT3_PHYID016862 CID_6428967 alpha-Kessyl isovalerate α-kessyl isovalerate CID_6428967 CC(CC(=O)O[C@H]1C[C@@]2(C)OC([C@H]1CC1C2CC[C@H]1C)(C)C)C CCCC=O)O[C@H]C[C@@]C)OC[C@H]6CCC7CC[C@H]5C))))))))C)C)))))))))C InChI=1S/C20H34O3/c1-12(2)9-18(21)22-17-11-20(6)15-8-7-13(3)14(15)10-16(17)19(4,5)23-20/h12-17H,7-11H2,1-6H3/t13-,14?,15?,16+,17+,20-/m1/s1 AVQQNEGVZHARMH-CBXAOSNTSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC;CC(=O)OC IMPPAT3_PHYID016863 CID_6428966 alpha-Kessyl hexanoate α-kessyl hexanoate CID_6428966 CCCCCC(=O)O[C@@H]1C[C@]2(C)OC([C@@H]1CC1C2CC[C@@H]1C)(C)C CCCCCC=O)O[C@@H]C[C@]C)OC[C@@H]6CCC7CC[C@@H]5C))))))))C)C InChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1 MNBLJUIWDVQHEP-HOXBIYAJSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC;CC(=O)OC IMPPAT3_PHYID016864 CID_442555 Valerianine valerianine CID_442555 CHEBI:9922 COCc1cncc2c1CC[C@@H]2C COCccnccc6CC[C@@H]5C InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 ZRJLCVQCZVXUFB-QMMMGPOBSA-N C1CCC2CCCC2C1 C1CC2CCNCC2C1 c1cc2c(cn1)CCC2 COC;cnc IMPPAT3_PHYID016865 CID_6440940 Valerenic acid valerenic acid CID_6440940 CHEMBL1545045 CHEBI:9921 ZINC000015657741 34NDB285PM SCHEMBL403082 MolPort-003-935-694 C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)\C C[C@@H]CC[C@H]C=CCC[C@H]95)))C)))/C=C/C=O)O))\C InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 FEBNTWHYQKGEIQ-SUKRRCERSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 CC(C)=C(C)C;C/C(=C\C)C(=O)O IMPPAT3_PHYID016866 CID_6537490 Acetoxyvalerenic Acid acetoxyvalerenic acid|acetoxyvalerenic acid CID_6537490 CHEMBL1401208 ZINC000017263727 MolPort-001-742-274 CC(=O)O[C@@H]1CC(=C2[C@H]1[C@H](C)CC[C@H]2/C=C(/C(=O)O)\C)C CC=O)O[C@@H]CC=C[C@H]5[C@H]C)CC[C@H]6/C=C/C=O)O))\C)))))))))C InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1 VBBXZFLAYWAXSK-HYJCDKNOSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 CC(=O)OC;CC(C)=C(C)C;C/C(=C\C)C(=O)O IMPPAT3_PHYID016867 CID_443161 (-)-beta-Phellandrene (-)-beta-phellandrene CID_443161 CHEBI:129 ZINC000001531621 V8A8NZ60JW SCHEMBL1306441 CC([C@H]1CCC(=C)C=C1)C CC[C@H]CCC=C)C=C6))))))C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1 LFJQCDVYDGGFCH-SNVBAGLBSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 C=C(C)C=CC IMPPAT3_PHYID016868 CID_6432702 Bornyval (-)-borneol-isovalerate CID_6432702 CHEBI:80797 CC(CC(=O)O[C@H]1CC2C(C1(C)CC2)(C)C)C CCCC=O)O[C@H]CCCC5C)CC5)))C)C))))))))C InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15?/m0/s1 MPYYVGIJHREDBO-AVERBVTBSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID016869 CHEMSPIDER_4477528 (+)-Maalioxide (+)-maalioxide CC12CCCC3[C@@H]2C(CCC1)(C)OC3(C)C CCCCCC[C@@H]6CCCC%10)))C)OC5C)C InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11?,12-,14?,15?/m0/s1 PZKNYJWHOZUWDF-QQDZIMHKSA-N C1CC2CCCC3CCC(C1)C23 C1CC2CCCC3OCC(C1)C23 C1CC2CCCC3OCC(C1)C23 COC IMPPAT3_PHYID016870 CID_101131094 (+)-Pacifigorgia-1(6),10-diene (-)-pacifigorgia-1(6),10-diene CID_101131094 ZINC000238731685 CC(=C[C@@H]1[C@H](C)CCC2=C1CC[C@H]2C)C CC=C[C@@H][C@H]C)CCC=C6CC[C@H]5C)))))))))))C InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,15-/m1/s1 VGMZAEHYZOQRSK-LALPHHSUSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2=C(C1)CCC2 CC(=C(C)C)C;CC(C)=CC IMPPAT3_PHYID016871 CID_73828281 (-)-Pacifigorgiol (-)-pacifigorgiol CID_73828281 CC(=CC1C(C)CCC2C1(O)CCC2C)C CC=CCCC)CCCC6O)CCC5C)))))))))))C InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3 QGALFKRHZSPTEG-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC=C(C)C;CO IMPPAT3_PHYID016872 CID_102577163 1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone faurinone CID_102577163 ZINC000231158477 CC(=O)[C@H]1[C@@H](CC[C@@]2([C@H]1CCC2)C)C(C)C CC=O)[C@H][C@@H]CC[C@@][C@H]6CCC5))))C))))CC)C InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15+/m0/s1 SSCVGFQOFLDIGI-ZQDZILKHSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC(C)=O IMPPAT3_PHYID016873 CID_318771 alpha-Kessyl alcohol alpha-kessyl alcohol|α-kessyl alcohol CID_318771 CC1CC(C2C1CC1CCC2(C)OC1(C)C)O CCCCCC5CCCCC7C)OC6C)C))))))))))O InChI=1S/C15H26O2/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)17-14(10,2)3/h9-13,16H,5-8H2,1-4H3 ZADVMZUKWWMSLQ-UHFFFAOYSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 CO;COC IMPPAT3_PHYID016874 CID_91730074 (E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylallyl acetate (e)-valerenyl acetate|transvalerenyl acetate CID_91730074 CC(=O)OC/C(=C/C1CCC(C2C1=C(C)CC2)C)/C CC=O)OC/C=C/CCCCCC6=CC)CC5)))))C))))))/C InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9+ GMTBKCJRMNJNFL-PKNBQFBNSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 COC(C)=O;C/C=C(/C)C;CC(=C(C)C)C IMPPAT3_PHYID016875 CID_101635456 Kessanyl acetate kessanyl acetate CID_101635456 ZINC000238765064 CC(=O)O[C@H]1C[C@]2(C)OC([C@H]1C[C@H]1[C@H]2CC[C@H]1C)(C)C CC=O)O[C@H]C[C@]C)OC[C@H]6C[C@H][C@H]7CC[C@H]5C))))))))C)C InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14+,15+,17+/m1/s1 CGBOQYJQRLRGIE-QFCZPAJMSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC;CC(=O)OC IMPPAT3_PHYID016876 CID_20242350 alpha-Methyl-4-methylenecyclohexaneacetaldehyde menthenal isomer CID_20242350 SCHEMBL714970 O=CC(C1CCC(=C)CC1)C O=CCCCCC=C)CC6))))))C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h7,9-10H,1,3-6H2,2H3 JNRATHVXQNNAQX-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC=O;C=C(C)C IMPPAT3_PHYID016877 CID_91747309 Eudesma-2,6,8-triene eudesma-2,6,8-triene CID_91747309 CC1C=CC[C@@]2(C1C=C(C=C2)C(C)C)C CCC=CC[C@@]C6C=CC=C6))CC)C)))))C InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-7,9-12,14H,8H2,1-4H3/t12?,14?,15-/m0/s1 BFYTTXKZKHLFMT-ZALBZXLWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CC=CCC2C=C1 CC=CC;CC1=CCCC=C1 IMPPAT3_PHYID016878 CID_6428970 Myrtenyl hexanoate myrtenyl hexanoate CID_6428970 CCCCCC(=O)OCC1=CCC2CC1C2(C)C CCCCCC=O)OCC=CCCCC6C4C)C InChI=1S/C16H26O2/c1-4-5-6-7-15(17)18-11-12-8-9-13-10-14(12)16(13,2)3/h8,13-14H,4-7,9-11H2,1-3H3 TWSZIXSQUCWBEC-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC(C)=O;CC=C(C)C IMPPAT3_PHYID016879 CID_6428530 (3R,7S,8R)-7,8-dimethyl-10-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecan-3-ol cryptofauronol CID_6428530 CC(C1C[C@]2(C)[C@@]3(CC1O[C@]2(O)CCC3)C)C CCCC[C@]C)[C@@]CC6O[C@]6O)CCC8)))))))C)))))C InChI=1S/C15H26O2/c1-10(2)11-8-14(4)13(3)6-5-7-15(14,16)17-12(11)9-13/h10-12,16H,5-9H2,1-4H3/t11?,12?,13-,14+,15+/m0/s1 UTNQUNGFEKWBQT-MMCPYJTDSA-N C1CC2CC3CCC2C(C1)C3 C1CC2CC3CCC2C(C1)O3 C1CC2CC3CCC2C(C1)O3 CO[C@](O)(C)C IMPPAT3_PHYID016880 CID_91747312 Methyl valerenate methyl valerenate CID_91747312 COC(=O)/C(=C\[C@@H]1CC[C@@H](C2C1=C(C)CC2)C)/C COC=O)/C=C\[C@@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9-/t10-,13-,14?/m0/s1 OQZLCTPJWLOFKS-VEBDWTKXSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 COC(=O)/C(C)=C\C;CC(=C(C)C)C IMPPAT3_PHYID016881 CID_6428969 (E)-2-Methoxy-4-(1-propenyl)phenyl isovalerate isoeugenyl isovalerate CID_6428969 35E7JVG2G5 C/C=C/c1ccc(c(c1)OC)OC(=O)CC(C)C C/C=C/cccccc6)OC)))OC=O)CCC)C InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5-8,10-11H,9H2,1-4H3/b6-5+ JNVPTYXMIALTSY-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC;cOC(C)=O IMPPAT3_PHYID016882 CID_6428968 Eugenyl hexanoate eugenyl hexanoate CID_6428968 CHEMBL4173734 SCHEMBL20723700 CCCCCC(=O)Oc1ccc(cc1OC)CC=C CCCCCC=O)Occcccc6OC))))CC=C InChI=1S/C16H22O3/c1-4-6-7-9-16(17)19-14-11-10-13(8-5-2)12-15(14)18-3/h5,10-12H,2,4,6-9H2,1,3H3 CBTUXJRFSPCNEZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;cOC;C=CC IMPPAT3_PHYID016883 CID_91747311 Kessoglycyl monoacetate kessoglycyl monoacetate CID_91747311 CC(=O)OC1C[C@H](C2C1[C@@]1(C)CC([C@H](C2)C(O1)(C)C)O)C CC=O)OCC[C@H]CC5[C@@]C)CC[C@H]C7)CO6)C)C)))O))))))C InChI=1S/C17H28O4/c1-9-6-14(20-10(2)18)15-11(9)7-12-13(19)8-17(15,5)21-16(12,3)4/h9,11-15,19H,6-8H2,1-5H3/t9-,11?,12+,13?,14?,15?,17-/m1/s1 KSJYGLBFXLTFDO-RYKSSSPPSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC(C)=O;COC;CO IMPPAT3_PHYID016884 CID_521927 Artemiseole artemiseole CID_521927 C=CC1C2C1(C)COC2(C)C C=CCCC3C)COC5C)C InChI=1S/C10H16O/c1-5-7-8-9(2,3)11-6-10(7,8)4/h5,7-8H,1,6H2,2-4H3 HHDOWVHECSBICN-UHFFFAOYSA-N C1CC2CC2C1 C1OCC2CC12 C1OCC2CC12 C=CC;COC IMPPAT3_PHYID016885 CID_91730081 (E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylallyl 3-methylbutanoate (e)-valerenyl isovalerate CID_91730081 CC(CC(=O)OC/C(=C/C1CCC(C2C1=C(C)CC2)C)/C)C CCCC=O)OC/C=C/CCCCCC6=CC)CC5)))))C))))))/C))))))C InChI=1S/C20H32O2/c1-13(2)10-19(21)22-12-14(3)11-17-8-6-15(4)18-9-7-16(5)20(17)18/h11,13,15,17-18H,6-10,12H2,1-5H3/b14-11+ QFANMAOKAWEBQA-SDNWHVSQSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 COC(C)=O;C/C=C(/C)C;CC(=C(C)C)C IMPPAT3_PHYID016886 CID_46173908 Kanokoside D kanokoside d CID_46173908 CHEBI:81084 ZINC000077269035 MolPort-021-804-459 OC[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C OC[C@@H][C@@H]O)C[C@H][C@@H]5[C@@H]OC=C6CO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))OC=O)CCC)C InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 AKTRFOPOAKDICT-GHHIWPQQSA-N C1CCC(CCC2CCCC(CCC3CCCC4CCCC43)C2)CC1 C1CCC(OCC2CCCC(OCC3COCC4CCCC43)O2)OC1 C1=C(COC2CCCC(COC3CCCCO3)O2)C2CCCC2CO1 CO;CC(=O)O[C@H]1CCC(C)=CO1;CO[C@@H](C)OC IMPPAT3_PHYID016887 CID_442550 N-(p-Hydroxyphenethyl)actinidine n-(p-hydroxyphenethyl)actinidine CID_442550 CHEBI:7102 Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2 Occcccc6))CC[n+]ccC)ccc6)[C@@H]C)CC5 InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1 CKHCFVWFFIHGMT-ZDUSSCGKSA-O C1CCC(CCC2CCC3CCCC3C2)CC1 C1CCC(CCN2CCC3CCCC3C2)CC1 c1ccc(CC[n+]2ccc3c(c2)CCC3)cc1 cO;c[n+](C)c IMPPAT3_PHYID016888 CID_71522011 Valechlorine valechlorin|valechlorine CID_71522011 ZINC000207192507 MolPort-039-339-152 ClC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C ClC[C@@]O)[C@@H]OC=O)CCC)C)))))C=C[C@@H]5[C@@H]OC=C6COC=O)C)))))))OC=O)CCC)C InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 HHVCVAIASNFMBE-KVJIRVJXSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 C1=CC2=CCCC2CO1 CCl;CO;CC(=O)OC;CC(=O)O[C@H]1CC(=CC)C(C)=CO1;COC(C)=O IMPPAT3_PHYID016889 CID_131753132 Valeracetate valeracetate|Valeracetate CID_131753132 CHEBI:173999 CC(=O)OCC1(C)OC2(C)CCC1CC1C2CCC1C CC=O)OCCC)OCC)CCC6CCC7CCC5C InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3 DWBIYQVLFODAMM-UHFFFAOYSA-N C1CC2CC3CCC(CC3)C2C1 C1CC2CC3CCC(OC3)C2C1 C1CC2CC3CCC(OC3)C2C1 COC(C)=O;COC IMPPAT3_PHYID016890 CID_6439586 Valerenolic acid valerenolic acid CID_6439586 CHEBI:174304 CC1CCC(C2=C(CC(C12)O)C)/C=C(/C(=O)O)\C CCCCCC=CCCC95)O)))C)))/C=C/C=O)O))\C InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+ XJNQXTISSHEQKD-UXBLZVDNSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 CC(=C(C)C)C;CO;C/C=C(\C)C(=O)O IMPPAT3_PHYID016891 CID_92275 Isovaltrate isovaltrate CID_92275 CHEMBL249657 CHEBI:80745 ZINC000005360089 CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C CCCC=O)OCC=CO[C@H][C@H]C6=C[C@@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)C)))))))))))))C InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 XLACUABANMZLCJ-KVJIRVJXSA-N C1CCC2C(C1)CCC21CC1 C1CC2CCC3(CO3)C2CO1 C1=CC2=CCC3(CO3)C2CO1 COC(C)=O;CC(=O)O[C@H]1CC(=CC)C(C)=CO1;C[C@@]1(C)CO1;CC(=O)OC IMPPAT3_PHYID016892 CID_10930 Isovaleramide isovaleramide CID_10930 CHEMBL171066 ZINC000000158116 9CP4KB634M SCHEMBL9641 MolPort-000-142-044 CC(CC(=O)N)C CCCC=O)N)))C InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7) SANOUVWGPVYVAV-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID016893 CID_12537 [(3S,5R,10S,13R,14S,16S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate acoschimperoside p CID_12537 COC1C(O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)C[C@@H](C3C2=CC(=O)OC2)OC(=O)C)C)C)OC([C@@H]1O)C COCCO)[C@@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@][C@]6O)C[C@@H]C5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))OC[C@@H]6O))C InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16?,19-,20+,21?,22?,23+,25?,26+,27?,28?,29-,30+,31-,32+/m1/s1 UZQOZJNEDXAJEZ-VJPDVXMKSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;CO;CO[C@H](OC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID016894 CID_210007 16-Desacetyl-16-anhydroacoschimperoside P 16-deacetyl-16-anhydroacoschimperoside p CID_210007 COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC=C3C2=CC(=O)OC2)C)C)OC(C1O)C COCCO)COCCCCCC6)CCCC6CCCC6O)CC=C5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6O))C InChI=1S/C30H44O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h9,13,16,18-19,21-22,24-27,32-34H,5-8,10-12,14-15H2,1-4H3 UZGHYQNGGUZHSY-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2=CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)CO1 COC;COC(C)OC;CO;CC=C(C1=CC(=O)OC1)C IMPPAT3_PHYID016895 CID_199570 Dtxsid00963186 mono-o-acetylacoschimperoside p CID_199570 COC1C(OC(=O)C)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)OC(C1O)C COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))OCC6O))C InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3 QORPSFATKFHVRW-UHFFFAOYSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;COC(C)=O;COC(C)OC;CO IMPPAT3_PHYID016896 CID_199569 Mono-O-acetylsolanoside mono-o-acetylsolanoside CID_199569 CO[C@H]1[C@@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@H][C@@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28+,29-,30-,31+,32-/m0/s1 UYQMTWMXBKEHJQ-YDBVKHHDSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID016897 CID_199529 Mono-O-acetylvallaroside mono-o-acetylvallaroside CID_199529 CO[C@@H]1[C@@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C CO[C@@H][C@@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27-,28+,29-,30-,31+,32-/m0/s1 UYQMTWMXBKEHJQ-CNJUQUCXSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC1=CC(=O)OC1;COC;CC(=O)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID016898 CID_73759882 Vallarosolanoside oleandrigenin-α-l-vallaropyranoside(vallarosolanoside)|vallarosolanoside CID_73759882 CO[C@@H]1[C@@H](O)C(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C CO[C@@H][C@@H]O)CO[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@H][C@@H]6O))C InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19+,20-,21-,22+,23-,25-,26-,27+,28-,29?,30-,31+,32-/m0/s1 UZQOZJNEDXAJEZ-XYYGETGCSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC(=O)OC;COC;CO;COC(C)OC;CC1=CC(=O)OC1 IMPPAT3_PHYID016899 CID_12285 2,4,6-Heptanetrione 2,4,6-heptanetrione CID_12285 ZINC000002031643 A95Z6Y7NCX SCHEMBL235434 O=C(CC(=O)C)CC(=O)C O=CCC=O)C)))CC=O)C InChI=1S/C7H10O3/c1-5(8)3-7(10)4-6(2)9/h3-4H2,1-2H3 CTHCTLCNUREAJV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID016900 CID_15461 2',4',6'-Trimethylacetophenone 2,4,6-trimethylacetophenone CID_15461 ZINC000001081287 SCHEMBL698413 MolPort-000-159-272 Cc1cc(C)c(c(c1)C)C(=O)C CcccC)ccc6)C))C=O)C InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3 XWCIICLTKWRWCI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O IMPPAT3_PHYID016901 CID_17262 4-Hydroxy-3-methoxyphenylacetone 1-(4-hydroxy-3-methoxyphenyl)-2-propanone CID_17262 ZINC000000158237 0626DKI6FE SCHEMBL1682653 MolPort-001-762-537 COc1cc(ccc1O)CC(=O)C COcccccc6O))))CC=O)C InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3 LFVCJQWZGDLHSD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC;CC(C)=O IMPPAT3_PHYID016902 CID_527466 3-Methyldocosane 3-methyldocosane CID_527466 SCHEMBL10583376 CCCCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCCCC))C InChI=1S/C23H48/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3)5-2/h23H,4-22H2,1-3H3 KYNAMBZEFDQTOF-UHFFFAOYSA-N IMPPAT3_PHYID016903 CID_5366203 2-Octen-4-ol 2-octen-4-ol CID_5366203 9IDJ8Q7S9T SCHEMBL1245104 CCCCC(/C=C/C)O CCCCC/C=C/C)))O InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+ WGDUEFYADBRNKG-GQCTYLIASA-N CO;C/C=C/C IMPPAT3_PHYID016904 CID_98417 3-Methyleicosane 3-methyleicosane CID_98417 SCHEMBL10584212 CCCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCCC))C InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3 GZCXIMGMPAZPPM-UHFFFAOYSA-N IMPPAT3_PHYID016905 CID_11409 Butyl 2-furoate butyl 2-furoate CID_11409 ZINC000001687034 1F9715415C SCHEMBL2418046 CCCCOC(=O)c1ccco1 CCCCOC=O)cccco5 InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3 PAMQYEWNNPDBLM-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(=O)OC IMPPAT3_PHYID016906 CID_21625 Ethyl 3-mercaptopropionate ethyl 3-mercaptopropanoate CID_21625 CHEMBL3234723 CHEBI:173554 ZINC000000409355 22GQZ8P70D SCHEMBL279949 MolPort-006-116-934 SCCC(=O)OCC SCCC=O)OCC InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3 CJQWLNNCQIHKHP-UHFFFAOYSA-N CS;COC(C)=O IMPPAT3_PHYID016907 CID_4340980 Ethyl 4-acetoxybutanoate ethyl 4-acetoxybutanoate CID_4340980 ZINC000002562373 SCHEMBL1594363 CCOC(=O)CCCOC(=O)C CCOC=O)CCCOC=O)C InChI=1S/C8H14O4/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3 KMPQIYXXLIFPKA-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID016908 CID_5364697 Methyl 3-octenoate methyl (e)3-octenoate CID_5364697 CHEBI:171757 ZINC000001996191 MolPort-006-149-398 CCCC/C=C/CC(=O)OC CCCC/C=C/CC=O)OC InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+ HAGXFSMJELVHFJ-VOTSOKGWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID016909 CID_438692 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one ararobinol CID_438692 CHEMBL1981253 Cc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(C)cc3O)O)c1c(C2=O)c(O)ccc1 CcccO)ccc6)CCcccccc6C=O)cc%10ccC)cc6O)))))))))O)))))))ccC6=O))cO)ccc6 InChI=1S/C30H22O6/c1-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(2)12-22(28)34/h3-12,23-24,31-34H,1-2H3 IXXWTERKUADIKZ-UHFFFAOYSA-N CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 cO;cC(=O)c IMPPAT3_PHYID016910 CID_442397 Fisetinidol fisetinidol|Fisetinidol|(-)-fisetinidol CID_442397 CHEMBL3039234 CHEBI:5066 ZINC000003978494 SCHEMBL1851553 Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O Occcccc6)O[C@@H][C@H]C6)O))cccccc6)O))O InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1 VFZYLYJWCROVLO-DZGCQCFKSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID016911 CID_442767 Ventinone A ventinone a|1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-9,-10-anthraquinone (ventinone a)|1,4,5-trihydroxy-7-methoxy-2,3-dimethyl-9,-10-anthraquinone (ventinone a)|Ventinone A|ventinones a CID_442767 CHEBI:9945 ZINC000004098707 SCHEMBL16226194 COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C COcccO)ccc6)C=O)ccC6=O))cO)ccc6O))C))C InChI=1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3 LYCLASMOMOWSCE-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cO;cC(=O)c IMPPAT3_PHYID016912 CID_361515 Emodin 6,8-dimethyl ether Emodin-6,8-dimethyl ether CID_361515 CHEMBL451766 ZINC000005812875 1DI503336G SCHEMBL16227337 COc1cc(OC)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C COcccOC))ccc6)C=O)ccC6=O))cO)ccc6)C InChI=1S/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3 QJKZQZYKOMVBQO-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2CCCCC12 O=C1c2ccccc2C(=O)c2ccccc21 cOC;cC(=O)c;cO IMPPAT3_PHYID016913 CID_23902332 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid 1-hydroxy-6-methoxy-3-methylxanthone-8-carboxylic acid (calyxanthone)|1-hydroxy-6-methoxy-3-methylxanthone-8-carboxylic acid (calyxanthone)|calyxanthone CID_23902332 CHEMBL4438577 ZINC000013335390 MolPort-006-668-161 Oc1cc2oc3cc(C)cc(c3c(=O)c2c(c1)C(=O)O)O OcccocccC)ccc6c=O)c%10cc%14)C=O)O))))))O InChI=1S/C15H10O6/c1-6-2-9(17)13-10(3-6)21-11-5-7(16)4-8(15(19)20)12(11)14(13)18/h2-5,16-17H,1H3,(H,19,20) XSPSQSXYKJASKD-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O;cC(=O)O IMPPAT3_PHYID016914 CID_156237 9,10-Anthracenedione, 1-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,8-dihydroxy-6-methyl- emodin-1-o-alpha-l-rhamnoside CID_156237 Oc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C OcccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6)C=O)ccC6=O))cO)ccc6)C InChI=1S/C21H20O9/c1-7-3-10-14(12(23)4-7)18(26)15-11(17(10)25)5-9(22)6-13(15)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1 OPDNGPILBYTWIA-FUCRAMRQSA-N CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 cO;cO[C@@H](C)OC;CO;cC(=O)c IMPPAT3_PHYID016915 CID_11290102 Ventiloquinone J ventiloquinone j CID_11290102 ZINC000014827909 COC1=CC(=O)c2c(C1=O)c(OC)c1c(c2O)[C@@H](C)O[C@H](C1)C COC=CC=O)ccC6=O))cOC))ccc6O))[C@@H]C)O[C@H]C6)C InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)16(20)13-10(18)6-11(21-3)15(19)14(13)17(9)22-4/h6-8,20H,5H2,1-4H3/t7-,8+/m0/s1 JEECYYPCVSQTBX-JGVFFNPUSA-N CC1CCC(C)C2CC3CCCCC3CC12 OC1CCC(O)C2CC3COCCC3CC12 O=C1C=CC(=O)c2cc3c(cc21)CCOC3 COC1=CC(=O)ccC1=O;cOC;cO;COC IMPPAT3_PHYID016916 CID_44584756 Ventiloquinone K ventiloquinone k CID_44584756 COC1=C(O)c2c(C(=O)C1=O)c(O)c1c(c2OC)CC(OC1C)C COC=CO)ccC=O)C6=O)))cO)ccc6OC)))CCOC6C)))C InChI=1S/C17H18O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h6-7,18,20H,5H2,1-4H3 CYVPNPKVZHZTRD-UHFFFAOYSA-N CC1CCC2CC3CCCCC3CC2C1C OC1CCC2CC3CCOCC3CC2C1O O=C1C=Cc2cc3c(cc2C1=O)COCC3 COC1=C(O)ccC(=O)C1=O;cO;cOC;COC IMPPAT3_PHYID016917 CID_10166 Eleutherin eleutherin CID_10166 CHEMBL594153 CHEBI:4774 9J86WO1VYK COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C COcccccc6C=O)C=CC6=O))C[C@@H]O[C@@H]6C)))C InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1 IAJIIJBMBCZPSW-DTWKUNHWSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2COCCC12 O=C1C2=C(COCC2)C(=O)c2ccccc21 cOC;CC1=C(C)C(=O)ccC1=O;COC IMPPAT3_PHYID016918 CHEMSPIDER_10257012 Ventilagone ventilagone C[C@@H]1O[C@H](C)c2c(C1)cc1c(c2O)C(=O)C(=C(C1=O)O)C C[C@@H]O[C@H]C)ccC6)cccc6O))C=O)C=CC6=O))O))C InChI=1S/C16H16O5/c1-6-4-9-5-10-12(16(20)11(9)8(3)21-6)13(17)7(2)14(18)15(10)19/h5-6,8,18,20H,4H2,1-3H3/t6-,8+/m0/s1 AKSIDWRVAJAXLV-POYBYMJQSA-N CC1CCC(C)C2CC3CCCCC3CC12 OC1CCC(O)C2CC3COCCC3CC12 O=C1C=CC(=O)c2cc3c(cc21)CCOC3 COC;cO;CC1=C(O)C(=O)ccC1=O IMPPAT3_PHYID016919 CID_136247467 Cordeauxione cordeauxione|cordeauxione CID_136247467 COC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)C(=O)C)C COC=CO)C=O)ccC6=O))cO)ccc6O))C=O)C)))C InChI=1S/C14H12O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h16-17,20H,1-3H3 HDONWISMQRNHDA-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=C(O)C(=O)ccC1=O;cO;cC(C)=O IMPPAT3_PHYID016920 CID_90477921 Maderone maderone|Maderone|4-naphthaquinone (maderone)|4-naphthaquinone (maderone) CID_90477921 COc1cc(OC)c2c(c1OC)C(=C(C(=O)C2=O)CC(OC(=O)C)C)O COcccOC))ccc6OC)))C=CC=O)C6=O)))CCOC=O)C)))C))))O InChI=1S/C18H20O8/c1-8(26-9(2)19)6-10-15(20)14-13(17(22)16(10)21)11(23-3)7-12(24-4)18(14)25-5/h7-8,20H,6H2,1-5H3 BBMJALGKCLSLAE-UHFFFAOYSA-N CC1CCC2CCCCC2C1C OC1CCC2CCCCC2C1O O=C1C=Cc2ccccc2C1=O cOC;CC1=C(O)ccC(=O)C1=O;COC(C)=O IMPPAT3_PHYID016921 CID_76326825 Ventilone B ventilone b|5-methylether (ventilone b)|5-methylether (ventilone b) CID_76326825 CHEMBL2269917 ZINC000014827837 COc1c2c(C(=O)c3c(C2=O)coc3C)c(c2c1OCO2)O COcccC=O)ccC6=O))coc5C)))))))ccc6OCO5)))))O InChI=1S/C15H10O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h3,18H,4H2,1-2H3 SWAYFTFGBCOVIO-UHFFFAOYSA-N CC1C2CCCC2C(C)C2CC3CCCC3CC12 OC1C2COCC2C(O)C2CC3OCOC3CC12 O=C1c2cocc2C(=O)c2cc3c(cc21)OCO3 cOC;cC(=O)c;coc;c1cOCO1;cO IMPPAT3_PHYID016922 CID_158739 2-Methoxystypandrone 2-methoxystypandrone CID_158739 CHEMBL322776 CHEBI:169725 ZINC000006070261 MolPort-035-706-162 COC1=CC(=O)c2c(C1=O)cc(c(c2O)C(=O)C)C COC=CC=O)ccC6=O))cccc6O))C=O)C)))C InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3 SSHJHOVVYKCJJI-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2CCCCC12 O=C1C=CC(=O)c2ccccc21 COC1=CC(=O)ccC1=O;cO;cC(C)=O IMPPAT3_PHYID016923 CID_76323252 Ventiloquinone A ventiloquinone a CID_76323252 CHEMBL2269918 ZINC000103296514 COc1c2C(=O)C3=C(C(=O)c2c(c2c1OCO2)O)C[C@@H](O[C@@H]3C)C COccC=O)C=CC=O)c6ccc%10OCO5)))))O))))C[C@@H]O[C@@H]6C)))C InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1 QKLVHWJTSFVTRV-NKWVEPMBSA-N CC1C2CCCCC2C(C)C2CC3CCCC3CC12 OC1C2CCOCC2C(O)C2CC3OCOC3CC12 O=C1C2=C(COCC2)C(=O)c2cc3c(cc21)OCO3 cOC;CC1=C(C)C(=O)ccC1=O;c1cOCO1;cO;COC IMPPAT3_PHYID016924 CID_15108779 Ventiloquinone B ventiloquinone b CID_15108779 CHEMBL2269915 ZINC000014827940 COc1c2C(=O)C3=C(C(=O)c2c(c2c1OCO2)OC)[C@H](O[C@H](C3)C)C COccC=O)C=CC=O)c6ccc%10OCO5)))))OC)))))[C@H]O[C@H]C6)C)))C InChI=1S/C18H18O7/c1-7-5-9-10(8(2)25-7)14(20)12-11(13(9)19)15(21-3)17-18(16(12)22-4)24-6-23-17/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1 FRYKBCAHLYVUDQ-JGVFFNPUSA-N CC1C2CCCCC2C(C)C2CC3CCCC3CC12 OC1C2CCOCC2C(O)C2CC3OCOC3CC12 O=C1C2=C(COCC2)C(=O)c2cc3c(cc21)OCO3 cOC;CC1=C(C)C(=O)ccC1=O;c1cOCO1;COC IMPPAT3_PHYID016925 CID_11013000 Ventiloquinone E ventiloquinone e CID_11013000 CHEMBL2269916 ZINC000014827888 COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C COcccOC))ccc6OC)))C=O)C=CC6=O))[C@@H]C)O[C@H]C6)C InChI=1S/C18H20O6/c1-8-6-10-13(9(2)24-8)17(20)14-11(21-3)7-12(22-4)18(23-5)15(14)16(10)19/h7-9H,6H2,1-5H3/t8-,9+/m0/s1 AIEBVACSHFUVDU-DTWKUNHWSA-N CC1C2CCCCC2C(C)C2CCCCC12 OC1C2CCCCC2C(O)C2COCCC12 O=C1C2=C(COCC2)C(=O)c2ccccc21 cOC;CC1=C(C)C(=O)ccC1=O;COC IMPPAT3_PHYID016926 CID_11403490 Ventiloquinone F ventiloquinone f CID_11403490 ZINC000014827896 COC1=CC(=O)c2c(C1=O)c(O)c1c(c2)[C@@H](C)O[C@H](C1)C COC=CC=O)ccC6=O))cO)ccc6)[C@@H]C)O[C@H]C6)C InChI=1S/C16H16O5/c1-7-4-10-9(8(2)21-7)5-11-12(17)6-13(20-3)16(19)14(11)15(10)18/h5-8,18H,4H2,1-3H3/t7-,8+/m0/s1 VNVSSZITGOCWNO-JGVFFNPUSA-N CC1CCC(C)C2CC3CCCCC3CC12 OC1CCC(O)C2CC3COCCC3CC12 O=C1C=CC(=O)c2cc3c(cc21)CCOC3 COC1=CC(=O)ccC1=O;cO;COC IMPPAT3_PHYID016927 CID_68221 Flindersiamine flindersiamine|Flindersiamine CID_68221 CHEMBL503519 CHEBI:5093 ZINC000000900182 6Q8RKP2039 SCHEMBL7913645 COc1c2OCOc2cc2c1nc1occc1c2OC COccOCOc5ccc9ncoccc5c9OC InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3 IMJCEVWDXKCHOI-UHFFFAOYSA-N C1CC2CC3CC4CCCC4CC3CC2C1 C1OC2CC3CC4CCOC4NC3CC2O1 c1cc2cc3cc4c(cc3nc2o1)OCO4 cOC;c1cOCO1;cnc;coc IMPPAT3_PHYID016928 CID_68232 Maculine maculine|Maculine CID_68232 CHEMBL503675 CHEBI:6629 ZINC000000900237 COc1c2cc3OCOc3cc2nc2c1cco2 COccccOCOc5cc9ncc%13cco5 InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 VPNYHHBCMOYPCJ-UHFFFAOYSA-N C1CC2CC3CC4CCCC4CC3CC2C1 C1OC2CC3CC4CCOC4NC3CC2O1 c1cc2cc3cc4c(cc3nc2o1)OCO4 cOC;c1cOCO1;cnc;coc IMPPAT3_PHYID016929 CID_69751 10-Methylacridin-9(10H)-one n-methylacridone CID_69751 CHEMBL1288901 ZINC000008579417 SCHEMBL53107 MolPort-001-497-012 Cn1c2ccccc2c(=O)c2c1cccc2 Cncccccc6c=O)cc%10cccc6 InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3 XUVKSPPGPPFPQN-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 cn(C)c;c=O IMPPAT3_PHYID016930 CID_21594779 methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate veprisone CID_21594779 ZINC000138770684 COC(=O)C[C@@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1cocc1)C)(C)C COC=O)C[C@@H]OC[C@H][C@@]5C)[C@H]CC[C@@][C@][C@@]6C=O)C%10))C))O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))))C)C InChI=1S/C27H34O8/c1-23(2)16-11-17(28)26(5)15(25(16,4)18(34-23)12-19(29)31-6)7-9-24(3)20(14-8-10-32-13-14)33-22(30)21-27(24,26)35-21/h8,10,13,15-16,18,20-21H,7,9,11-12H2,1-6H3/t15-,16+,18+,20+,21-,24+,25-,26+,27-/m1/s1 PIMHETLTQXNYHC-BGLWURERSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC4CC(C)C3C23CC13 OC1CC2COCC2C2CCC3C(C4CCOC4)OC(O)C4OC34C12 O=C1OC(c2ccoc2)C2CCC3C4COCC4CC(=O)C3C23OC13 COC(C)=O;COC;C[C@]12CCOC(=O)[C@H]1O2;CC(=O)C;coc IMPPAT3_PHYID016931 CID_91800232 Germerine germerine CID_91800232 ZINC000255221450 CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]O)C[C@H][C@][C@]6C9)O[C@@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1 JOBMMOBXVRRLOS-BZMUIYTCSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 CO;COC(C)=O;CN(C)C;CO[C@@](O)(C)C IMPPAT3_PHYID016932 CID_131879509 [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate germidine CID_131879509 ZINC000255255350 CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]O)C[C@H][C@][C@]6C9)O[C@]5O)[C@H]CC7))OC=O)C)))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34-/m0/s1 OPCXCFMPHIBOMS-ZUNZDKPLSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 CN(C)C;COC(C)=O;CO;CO[C@@](O)(C)C;CC(=O)OC IMPPAT3_PHYID016933 CID_90479349 Germitrine germitrine CID_90479349 ZINC000255209415 U1G91M951M CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))C[C@H][C@][C@]6C9)O[C@@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C39H61NO12/c1-9-20(4)32(43)51-31-29(42)28-22(18-40-17-19(3)11-12-26(40)36(28,8)46)23-16-37-30(38(23,31)47)24(49-21(5)41)15-25-34(37,6)14-13-27(39(25,48)52-37)50-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37+,38-,39+/m0/s1 FLFCQWMYNRYARR-WBIXJPJDSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 COC(C)=O;CO;CN(C)C;CC(=O)OC;CO[C@@](O)(C)C IMPPAT3_PHYID016934 CID_99473 Unii-E09X2254A7 isorubijervine CID_99473 ZINC000137113743 E09X2254A7 SCHEMBL3203238 OC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2N1C[C@H](CC2)C)CC=C1[C@]3(C)CC[C@@H](C1)O OC[C@]CC[C@H][C@H][C@@H]6C[C@H][C@@H]9[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))CC=C[C@]6C)CC[C@@H]C6)O InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 NMFWDNZLNHRNAT-SBEAXSITSA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CN(C)C;CC=C(C)C IMPPAT3_PHYID016935 CID_10098 Jervine jervine CID_10098 CHEMBL186779 CHEBI:6088 ZINC000004098876 19V3ECX465 SCHEMBL61568 MolPort-003-873-278 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C)))))))))))))))C6))C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 CLEXYFLHGFJONT-DNMILWOZSA-N CC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1CCCCC1C3 OC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1NCCCC1O3 O=C1C2=CC3(CCC2C2CC=C4CCCCC4C12)CC1NCCCC1O3 CO;CC=C(C)C;CC(=C(C)C(=O)C)C;COC;CNC IMPPAT3_PHYID016936 CID_197727 Dtxsid30965032 neogermitrine CID_197727 CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3C1(O)[C@@H]1[C@H](OC(=O)C)CC4[C@]5(C1(C3)O[C@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H]C6O)[C@@H][C@H]OC=O)C)))CC[C@]C6C9)O[C@]5O)[C@H]CC7))OC=O)C)))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24?,25-,26-,27+,28+,29+,30-,32-,33+,34?,35?,36-/m0/s1 ZRZLKBPAQMKVJY-XVLBHNOVSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 CC(=O)OC;COC(C)=O;CN(C)C;CO;CO[C@@](O)(C)C IMPPAT3_PHYID016937 CID_8931 protoveratrine A protoveratrine a CID_8931 CHEMBL2105769 CHEBI:8594 ZINC000085537146 XP343X1HJU CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))[C@H]OC=O)C)))[C@H][C@][C@]6C9)O[C@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 HYTGGNIMZXFORS-MGYKWWNKSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 COC(C)=O;CO;CC(=O)OC;CO[C@@](O)(C)C;CN(C)C IMPPAT3_PHYID016938 CID_222158 protoveratrine B protoveratrine b (neoprotoveratrine) CID_222158 CHEMBL2165398 ZINC000254091663 AK816144R9 CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@@]([C@H](O)C)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))[C@H]OC=O)C)))[C@H][C@][C@]6C9)O[C@]5O)[C@H]CC7))OC=O)[C@@][C@H]O)C))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41+/m0/s1 BFLXOMFFVWQPAZ-CEEVVQPDSA-N C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 COC(C)=O;CO;CC(=O)OC;CO[C@@](O)(C)C;CN(C)C IMPPAT3_PHYID016939 CID_72627 (2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol rubijervine CID_72627 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@]C6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21?,22+,23-,24-,25-,26-,27+/m0/s1 AANKDJLVHZQCFG-LJTVCTDBSA-N C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 CO;CC=C(C)C;CN(C)C IMPPAT3_PHYID016940 CID_6070 Veratramine veratramine CID_6070 CHEMBL464724 CHEBI:9951 ZINC000003875407 RK363YG315 SCHEMBL335680 MolPort-035-706-563 C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C C[C@@H]CN[C@H][C@@H]C6)O))[C@H]cccccc6C))C[C@H][C@H]5CC=C[C@]6C)CC[C@@H]C6)O))))))))))))))))C InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 MALFODICFSIXPO-KFKQDBFTSA-N C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)CC1 C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)NC1 C1=C2CCCCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1 CNC;CO;CC=C(C)C IMPPAT3_PHYID016941 CID_23616879 Veratrosine veratrosine CID_23616879 4IU7YM4FUK OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3Cc3c4ccc(c3C)[C@@H]([C@@H]3NC[C@H](C[C@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6Ccc5cccc6C))[C@@H][C@@H]NC[C@H]C[C@H]6O)))C)))))C))))))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1 WXQHVBNTINGJJR-NIFRNHPISA-N C1CCC(CC2CCC3C(C2)CC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 C1CCC(CC2CCC3C(C2)CC2C4CCC(OC5CCCCO5)CC4CCC32)NC1 C1=C2CC(OC3CCCCO3)CCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CNC IMPPAT3_PHYID016942 CID_15173511 Celsiogenin A celsiogenin a|olean-12,17(18)-dien-3β,23-diol (celsiogenin a) CID_15173511 OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CCC1=C2CC(CC1)(C)C)C)C OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CCC=C6CCCC6))C)C))))))))))))C)))))C InChI=1S/C29H46O2/c1-25(2)13-9-19-10-15-28(5)21(20(19)17-25)7-8-23-26(3)14-12-24(31)27(4,18-30)22(26)11-16-29(23,28)6/h7,22-24,30-31H,8-18H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-/m1/s1 XZPOAFFSJSSOHZ-PVIILUSDSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3=C(CCCC3)CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C(=C(C)C)C IMPPAT3_PHYID016943 CID_21633168 Celsiogenin B celsiogenin b|olean-11,13(18)-dien-3β,23, 28-triol (celsiogenin b) CID_21633168 OC[C@@]12CCC(CC2=C2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C OC[C@]CCCCC6=C[C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C)C InChI=1S/C30H48O3/c1-25(2)13-15-30(19-32)16-14-28(5)20(21(30)17-25)7-8-23-26(3)11-10-24(33)27(4,18-31)22(26)9-12-29(23,28)6/h7-8,22-24,31-33H,9-19H2,1-6H3/t22-,23-,24+,26+,27+,28-,29-,30-/m1/s1 WUQZOBFEESMPQH-PNKPOSSXSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID016944 CID_101289743 Celsiogenin C celsiogenin c|olean-11,13(18)-dien-3β,22β,23,28-tetrol (celsiogenin c) CID_101289743 ZINC000238771728 OC[C@]12CC[C@@]3(C(=C2CC(C[C@H]1O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO)O)C OC[C@@]CC[C@@]C=C6CCC[C@H]%10O)))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C InChI=1S/C30H48O4/c1-25(2)15-20-19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-29(22,6)28(19,5)13-14-30(20,18-32)24(34)16-25/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1 CWMIRGYSRKLIBL-DDSMDPGBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12 CO;CC(=C(C)C=CC)C IMPPAT3_PHYID016945 CID_5458837 Thapsuine A thapsuine a|thapsuines a|Thapsuine A CID_5458837 OCC1OC(OC2C(C)OC(C(C2O)O)OCC2OC(O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4C=C[C@]45[C@@]3(C)CC[C@@]3([C@H]5CC(C)(C)CC3)CO4)C)C)C(C(C2O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O OCCOCOCCC)OCCC6O))O))OCCOCO[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))O))))))))))))CCC6O))O))O InChI=1S/C54H88O21/c1-24-32(57)35(60)38(63)45(69-24)75-43-34(59)27(21-67-44-40(65)37(62)42(25(2)70-44)74-46-39(64)36(61)33(58)26(20-55)71-46)72-47(41(43)66)73-31-11-12-49(5)28(50(31,6)22-56)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-68-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24?,25?,26?,27?,28-,29-,30-,31+,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,49+,50+,51-,52+,53-,54+/m1/s1 AGRBCEPQHVINNI-XQGZWKFBSA-N C1CCC(CC2CCC(CCC3CC(CC4CCCCC4)CC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3)CC2)CC1 C1CCC(OC2CCC(OCC3CC(OC4CCCCO4)CC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)O3)OC2)OC1 C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CC(COC5CCC(OC6CCCCO6)CO5)O4)CCC3C12 CO;COC(OC)C;CC=CC;COC;COC(C)OC IMPPAT3_PHYID016946 CID_12648080 5-(Ethoxymethyl)furan-2-carbaldehyde 5-ethoxy-methyl-furfural|Furfural,5-(ethoxy-methyl) CID_12648080 ZINC000016942835 0826YO734G SCHEMBL273028 MolPort-018-568-855 CCOCc1ccc(o1)C=O CCOCcccco5)C=O InChI=1S/C8H10O3/c1-2-10-6-8-4-3-7(5-9)11-8/h3-5H,2,6H2,1H3 CCDRPZFMDMKZSZ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC=O;COC IMPPAT3_PHYID016947 CHEMSPIDER_10278626 Leucosceptoside B Leucosceptoside B COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O COcccccc6O)))CCO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)OC)))O InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-22(47-2)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1 WTPBQEGQIMLUIK-IIBVZQNNSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 cOC;cO;CO[C@@H](C)OC;CO;c/C=C/C(=O)OC IMPPAT3_PHYID016948 CID_51041990 5,7,3'-Trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone 3,5-dihydroxy-6,7-dimethoxy-flavone CID_51041990 CHEMBL1689344 CHEBI:70025 ZINC000066124056 COc1cc(O)c(c(c1)c1oc2cc(O)cc(c2c(=O)c1OC)O)CC=C(C)C COcccO)ccc6)cocccO)ccc6c=O)c%10OC)))))O)))))))))CC=CC)C InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3 DFZUWIAIIXJYQQ-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;cO;coc;c=O;CC=C(C)C IMPPAT3_PHYID016949 CID_11084487 (+)-Dehydrogeosmin dehydrogeosmin CID_11084487 ZINC000038220629 C[C@H]1CCC[C@@]2([C@]1(O)CC=CC2)C C[C@H]CCC[C@@][C@]6O)CC=CC6)))))C InChI=1S/C12H20O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h3-4,10,13H,5-9H2,1-2H3/t10-,11+,12-/m0/s1 COFTVDLZYIBNEL-TUAOUCFPSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2C1 CC=CC;CO IMPPAT3_PHYID016950 CID_67525 Cyclopentadecane cyclopentadecane CID_67525 ZINC000049952238 SCHEMBL62296 MolPort-009-755-109 C1CCCCCCCCCCCCCC1 CCCCCCCCCCCCCCC%15 InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2 SRONXYPFSAKOGH-UHFFFAOYSA-N C1CCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCC1 IMPPAT3_PHYID016951 CID_91748731 (2S,4S,4aS)-4-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol 7-α-hydroxy-manool CID_91748731 C=CC(CC[C@H]1C[C@H](O)C(C2[C@@]1(C)CC(=C)CC2)(C)C)(O)C C=CCCC[C@H]C[C@H]O)CC[C@@]6C)CC=C)CC6))))))C)C)))))))O)C InChI=1S/C20H34O2/c1-7-19(5,22)11-10-15-12-17(21)18(3,4)16-9-8-14(2)13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16?,17-,19?,20-/m0/s1 QBGCJSNIPHJJCV-KIUPKQPVSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=CC;CO;C=C(C)C IMPPAT3_PHYID016952 CID_15736667 6-O-Syringoylajugol 6-o-syringoyl-ajugol CID_15736667 ZINC000096023875 MolPort-035-706-019 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)C[C@H]5OC=O)cccOC))ccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1 GVBVLPSUZPTMSB-PTKOVHFESA-N CC(CC1CCC2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1CCC2C(OC3CCCCO3)OCCC12)C1CCCCC1 O=C(OC1CCC2C(OC3CCCCO3)OC=CC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;cC(=O)OC;cOC;cO IMPPAT3_PHYID016953 CID_91895355 dimethyl (1S,4aS,7S,7aS)-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4,7-dicarboxylate griselinoside CID_91895355 ZINC000096023710 MolPort-035-706-008 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3=O)C(=O)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]CC5=O)))C=O)OC))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C18H24O12/c1-26-15(24)6-3-8(20)10-7(16(25)27-2)5-28-17(11(6)10)30-18-14(23)13(22)12(21)9(4-19)29-18/h5-6,9-14,17-19,21-23H,3-4H2,1-2H3/t6-,9+,10-,11+,12+,13-,14+,17-,18-/m0/s1 USONHTFDCJKLKO-RWLPEWQHSA-N CC1CCC2C(CC3CCCCC3)CCCC12 OC1CCC2C(OC3CCCCO3)OCCC12 O=C1CCC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C;COC(C)=O IMPPAT3_PHYID016954 CID_102158748 Eukovoside eukovoside|Eukovoside CID_102158748 OC[C@H]1O[C@@H](OC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OC=O)CCcccccc6)O))O)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))OC)))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)30(43-14)47-29-27(41)31(46-23(37)10-6-15-3-7-17(33)18(34)11-15)44-21(13-32)28(29)45-22(36)9-5-16-4-8-20(42-2)19(35)12-16/h3-5,7-9,11-12,14,21,24-35,38-41H,6,10,13H2,1-2H3/b9-5+/t14-,21+,24-,25+,26+,27+,28+,29+,30-,31-/m0/s1 NYVFUEUOKRKEEW-GVXJDIHUSA-N CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CC(OC2CCCCO2)C(OC(O)CCC2CCCCC2)CO1 O=C(C=Cc1ccccc1)OC1COC(OC(=O)CCc2ccccc2)CC1OC1CCCCO1 CO;CC(=O)O[C@@H](C)OC;cO;c/C=C/C(=O)OC;cOC;CO[C@@H](C)OC IMPPAT3_PHYID016955 CID_92043450 Hastatoside hastatoside CID_92043450 ZINC000067902761 MolPort-046-153-726 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@H]C)CC5=O)))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1 PRZVXHGUJJPSME-CZMSZWGTSA-N CC1CCC2C(CC3CCCCC3)CCCC12 OC1CCC2C(OC3CCCCO3)OCCC12 O=C1CCC2C(OC3CCCCO3)OC=CC12 CO;COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1;CC(=O)C IMPPAT3_PHYID016956 CID_12444745 Verbenalol verbenalol|Verbenalol CID_12444745 ZINC000014828194 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C(=O)C[C@@H]2C)O COC=O)C=CO[C@H][C@H][C@@H]6C=O)C[C@@H]5C))))))O InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1 ICLHTGIHDLYEDX-PPZZJSARSA-N CC1CCC2CCCCC12 OC1CCC2COCCC12 O=C1CCC2COC=CC12 COC(=O)C1=CO[C@@H](O)CC1;CC(=O)C IMPPAT3_PHYID016957 CID_9897969 Verbascoside Nonaacetate verbascoside nonaacetate CID_9897969 CHEMBL454010 SCHEMBL20332549 CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C CC=O)OC[C@H]O[C@@H]OCCcccccc6)OC=O)C))))OC=O)C))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC=O)C))))OC=O)C))))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C InChI=1S/C47H54O24/c1-22-40(65-28(7)53)42(66-29(8)54)45(68-31(10)56)47(60-22)71-43-41(70-39(57)16-13-32-11-14-34(61-24(3)49)36(19-32)63-26(5)51)38(21-59-23(2)48)69-46(44(43)67-30(9)55)58-18-17-33-12-15-35(62-25(4)50)37(20-33)64-27(6)52/h11-16,19-20,22,38,40-47H,17-18,21H2,1-10H3/b16-13+/t22-,38+,40-,41+,42+,43-,44+,45+,46+,47-/m0/s1 JQWLTUXXXNYBQJ-IZPHFZRUSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 COC(C)=O;CO[C@@H](C)OC;cOC(C)=O;c/C=C/C(=O)OC;CC(=O)OC IMPPAT3_PHYID016958 CID_5315483 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate bornyl ferulate CID_5315483 CHEMBL1584796 CHEBI:157707 SCHEMBL18227010 MolPort-001-742-377 COc1cc(/C=C/C(=O)OC2CC3C(C2(C)CC3)(C)C)ccc1O COccc/C=C/C=O)OCCCCC5C)CC5)))C)C)))))))))ccc6O InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+ PKAIECBWQZFYRP-SOFGYWHQSA-N CC(CCC1CCCCC1)CC1CC2CCC1C2 OC(CCC1CCCCC1)OC1CC2CCC1C2 O=C(C=Cc1ccccc1)OC1CC2CCC1C2 cOC;c/C=C/C(=O)OC;cO IMPPAT3_PHYID016959 CID_10983 Galegine galegine|galegin CID_10983 CHEMBL111469 CHEBI:5265 ZINC000000897460 R469KQG1EF SCHEMBL868430 CC(=CCN=C(N)N)C CC=CCN=CN)N)))))C InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9) UVMLHMAIUVSYOL-UHFFFAOYSA-N CC=C(C)C;CN=C(N)N IMPPAT3_PHYID016960 CID_102268766 Aleurinin A aleurinin a CID_102268766 N#CC(=C)CO[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)C1=CC(=O)[C@]5(C([C@@]1(C(=O)O[C@H]24)c1ccc(c(c1O5)O)O)(O)O)O)cc(O)c(c3O)O)O)O N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C38H27NO23/c1-10(7-39)8-57-34-30-29-28(61-35(52)36-13-2-3-15(40)24(46)27(13)62-37(53,38(36,54)55)19(43)6-14(36)33(51)60-30)18(58-34)9-56-31(49)11-4-16(41)22(44)25(47)20(11)21-12(32(50)59-29)5-17(42)23(45)26(21)48/h2-6,18,28-30,34,40-42,44-48,53-55H,1,8-9H2/t18-,28-,29+,30-,34-,36+,37+/m1/s1 UTVUIUAPYRVGKD-BUFTYWOLSA-N CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13 OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13 O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13 C=C(C)C#N;CO[C@@H](C)OC;cC(=O)OC;cO;cO[C@@]1(O)C(=O)C=C(CC1(O)O)C(=O)OC;COC(=O)C IMPPAT3_PHYID016961 CID_102268767 Aleurinin B aleurinin b CID_102268767 N#CC(=C)CO[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c3O)O)O)O N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19O))O)))))ccO)cc6O))O)))))))O))O InChI=1S/C24H21NO14/c1-7(4-25)5-37-24-20(33)19(32)21-12(38-24)6-36-22(34)8-2-10(26)15(28)17(30)13(8)14-9(23(35)39-21)3-11(27)16(29)18(14)31/h2-3,12,19-21,24,26-33H,1,5-6H2/t12-,19-,20-,21-,24-/m1/s1 ZJHZNSIMBWLMLH-ZNNNZWKYSA-N CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCCCC12 OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCCCC12 O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccccc21 C=C(C)C#N;CO[C@@H](C)OC;cC(=O)OC;cO;CO IMPPAT3_PHYID016962 CID_102268768 Aleurinin C aleurinin c CID_102268768 CC(=O)CO[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)C1=CC(=O)[C@]5(C([C@@]1(C(=O)O[C@H]24)c1ccc(c(c1O5)O)O)(O)O)O)cc(O)c(c3O)O)O)O CC=O)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O InChI=1S/C37H28O24/c1-9(38)7-56-33-29-28-27(60-34(51)35-12-2-3-14(39)23(45)26(12)61-36(52,37(35,53)54)18(42)6-13(35)32(50)59-29)17(57-33)8-55-30(48)10-4-15(40)21(43)24(46)19(10)20-11(31(49)58-28)5-16(41)22(44)25(20)47/h2-6,17,27-29,33,39-41,43-47,52-54H,7-8H2,1H3/t17-,27-,28+,29-,33-,35+,36+/m1/s1 DFYXJCUWKFCCAO-VXSVGVEHSA-N CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13 OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13 O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13 CC(C)=O;CO[C@@H](C)OC;cC(=O)OC;cO;cO[C@@]1(O)C(=O)C=C(CC1(O)O)C(=O)OC;COC(=O)C IMPPAT3_PHYID016963 CID_12000799 Verproside verproside|Verproside CID_12000799 CHEMBL1082144 CHEBI:69798 ZINC000049777014 96K9991JMW SCHEMBL2449966 MolPort-019-937-234 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 DBUOUVZMYWYRRI-YWEKDMGLSA-N CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1 OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1 O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1 CO;CO[C@@H](O[C@H]1CCC=CO1)C;C[C@]1(C)O[C@H]1C;cC(=O)OC;cO IMPPAT3_PHYID016964 CID_88000 Convicine convicine CID_88000 CHEBI:3867 6O6R2591X5 SCHEMBL4630048 OC[C@H]1O[C@@H](Oc2c(N)[nH]c(=O)[nH]c2=O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccN)[nH]c=O)[nH]c6=O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 JJWYIMQKLTVAGZ-SYCVNHKBSA-N CC1CCC(CC2CCCCC2)C(C)C1 OC1NCC(OC2CCCCO2)C(O)N1 O=c1[nH]cc(OC2CCCCO2)c(=O)[nH]1 CO;cO[C@@H](C)OC;cN;c[nH]c;c=O IMPPAT3_PHYID016965 CID_643733 Wyerone wyerone|Wyerone CID_643733 CHEBI:10045 J61878UBBT SCHEMBL2811778 CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)OC CC/C=C\C#CC=O)cccco5)/C=C/C=O)OC InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+ NQZCQIDFBYCBAU-JHGYFVHDSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)C#C/C=C\C;coc;c/C=C/C(=O)OC IMPPAT3_PHYID016966 CID_20295170 Octadecatrienol octadecatrienol CID_20295170 SCHEMBL1404382 CCCCCCCCCCCC/C=C/C=C/C=C/O CCCCCCCCCCCC/C=C/C=C/C=C/O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h13-19H,2-12H2,1H3/b14-13+,16-15+,18-17+ JOIFOUCYBQUAPM-JYASHPIESA-N C/C=C/C=C/C=C/O IMPPAT3_PHYID016967 CID_131751913 Nigellic acid Nigellic acid|nigellic acid|Nigellic acid CID_131751913 OCC1=CC(=O)CC(C1(O)/C=C/C(=C/C(=O)O)/C)(C)C OCC=CC=O)CCC6O)/C=C/C=C/C=O)O)))/C)))))C)C InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ ZGHRCSAIMSBFLK-UMCKCUICSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CO;CC(=O)C=C(C)C;C/C=C/C(C)=C/C(=O)O IMPPAT3_PHYID016968 CID_5322065 7,3',4'-Trihydroxyflavone 3,4’,7-trihydroxyflavone|7,3',4'-trihydroxyflavone|Flavone, 3',4',7-trihydroxy|Flavone, 7,3' 4'-trihydroxy|Flavone, 7,3',4-trihydroxy CID_5322065 CHEMBL301624 ZINC000006092199 SCHEMBL34405 MolPort-004-955-148 Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O Occcccc6)occc6=O)))cccccc6)O))O InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H PVFGJHYLIHMCQD-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID016969 CID_14048819 4-Chloro-l-tryptophan tryptophan, 4-chloro CID_14048819 ZINC000013386789 SCHEMBL7691824 OC(=O)[C@H](Cc1c[nH]c2c1c(Cl)ccc2)N OC=O)[C@H]Ccc[nH]cc5cCl)ccc6))))))))))N InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 NRTHKYABOMUPSC-QMMMGPOBSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)O;c[nH]c;cCl;CN IMPPAT3_PHYID016970 CID_7251183 (+)-7-iso-Jasmonic acid (+)-7-isojasmonic-acid|(+)-7-isojamonic acid CID_7251183 CHEBI:18435 ZINC000004492884 SCHEMBL6734659 MolPort-009-019-511 CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)O CC/C=C\C[C@H][C@H]CCC5=O))))CC=O)O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1 ZNJFBWYDHIGLCU-QKMQQOOLSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C\C;CC(=O)C;CC(=O)O IMPPAT3_PHYID016971 CID_73268 5-Hydroxyuracil 5-hydroxyuracil CID_73268 CHEMBL1561505 CHEBI:29115 ZINC000100019684 SCHEMBL48366 Oc1c[nH]c(=O)[nH]c1=O Occ[nH]c=O)[nH]c6=O InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) OFJNVANOCZHTMW-UHFFFAOYSA-N CC1CCCC(C)C1 OC1CCNC(O)N1 O=c1cc[nH]c(=O)[nH]1 cO;c[nH]c;c=O IMPPAT3_PHYID016972 CID_57390614 kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside 3-o-beta-d-galactoside-alpha-rhamnoisorobin CID_57390614 CHEMBL1929192 CHEBI:68881 ZINC000082140596 OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 JYXSWDCPHRTYGU-VYARGGPUSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID016973 CID_101413035 (2S,4S)-2-amino-5-(carbamoylamino)-4-hydroxypentanoic acid 4-hydroxycitrulline CID_101413035 ZINC000014446142 O[C@@H](C[C@@H](C(=O)O)N)CNC(=O)N O[C@@H]C[C@@H]C=O)O))N)))CNC=O)N InChI=1S/C6H13N3O4/c7-4(5(11)12)1-3(10)2-9-6(8)13/h3-4,10H,1-2,7H2,(H,11,12)(H3,8,9,13)/t3-,4-/m0/s1 WSFLFFUIEVIDJY-IMJSIDKUSA-N CO;CC(=O)O;CN;CNC(N)=O IMPPAT3_PHYID016974 CID_25201824 N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid n-[[3-(beta-d-glucopyranosyloxy)-2,3-dihydro-2-oxo-1h-indol-3-yl]acetyl]a+ CID_25201824 OCC1OC(OC2(CC(=O)NC(C(=O)O)CC(=O)O)C(=O)Nc3c2cccc3)C(C(C1O)O)O OCCOCOCCC=O)NCC=O)O))CC=O)O)))))))C=O)Ncc5cccc6))))))))))CCC6O))O))O InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31) ANAVISFXAGVRIA-UHFFFAOYSA-N CC1CC2CCCCC2C1CC1CCCCC1 OC1NC2CCCCC2C1OC1CCCCO1 O=C1Nc2ccccc2C1OC1CCCCO1 CO;COC(OC)C;CNC(C)=O;CC(=O)O;cNC(=O)C IMPPAT3_PHYID016975 CID_6426817 (2S)-3-(1H-indol-3-yl)-2-[[2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid n-cucurbinoyltryptophan|n-jasmonoyltryptophan CID_6426817 CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2 CC/C=C/C[C@@H][C@H]CCC5=O))))CC=O)N[C@H]C=O)O))Ccc[nH]cc5cccc6 InChI=1S/C23H28N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20,24H,2,8,10-13H2,1H3,(H,25,27)(H,28,29)/b4-3+/t15-,18-,20+/m1/s1 OUPQEYAUNCBPDQ-KERPWAHESA-N CC(CCCC1CCC2CCCCC21)CC1CCC(C)C1 OC1CCC(CC(O)NCCC2CNC3CCCCC23)C1 O=C1CCC(CC(=O)NCCc2c[nH]c3ccccc23)C1 C/C=C/C;CC(=O)C;CC(=O)NC;CC(=O)O;c[nH]c IMPPAT3_PHYID016976 CID_131752561 Wyerol wyerol CID_131752561 CHEBI:174422 CC/C=C\C#CC(c1ccc(o1)/C=C\C(=O)OC)O CC/C=C\C#CCcccco5)/C=C\C=O)OC)))))))))O InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9- RIOSBTRTZGOASU-JXWPTCDWSA-N C1CCCC1 C1CCOC1 c1ccoc1 CC#C/C=C\C;coc;c/C=C\C(=O)OC;CO IMPPAT3_PHYID016977 CID_5281156 Wyerone acid wyerone acid CID_5281156 CHEBI:10046 5ACW5SO3T4 CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)O CC/C=C\C#CC=O)cccco5)/C=C/C=O)O InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+ ZLZFXXJOALTVDA-JWAQTBJPSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC(=O)C#C/C=C\C;coc;c/C=C/C(=O)O IMPPAT3_PHYID016978 CID_131751106 methyl (Z)-3-[5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl]prop-2-enoate wyerone epoxide CID_131751106 CCC1OC1C#CC(=O)c1ccc(o1)/C=C\C(=O)OC CCCOC3C#CC=O)cccco5)/C=C\C=O)OC InChI=1S/C15H14O5/c1-3-12-14(20-12)8-6-11(16)13-7-4-10(19-13)5-9-15(17)18-2/h4-5,7,9,12,14H,3H2,1-2H3/b9-5- FRIBCHAVILXSND-UITAMQMPSA-N CC(CCC1CC1)C1CCCC1 OC(CCC1CO1)C1CCCO1 O=C(C#CC1CO1)c1ccco1 cC(=O)C#CC1OC1C;coc;c/C=C\C(=O)OC IMPPAT3_PHYID016979 CID_194365 Thermospermine thermospermine|Thermospermine CID_194365 CHEMBL151993 CHEBI:59564 ZINC000027564039 SCHEMBL333029 MolPort-028-749-779 NCCCNCCCNCCCCN NCCCNCCCNCCCCN InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2 DODDBCGMRAFLEB-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID016980 CID_6451290 Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)- vicianin|Vicianin CID_6451290 N#C[C@@H](c1ccccc1)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O N#C[C@@H]cccccc6))))))O[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1 YYYCJNDALLBNEG-YQCIQBACSA-N C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 CC#N;CO[C@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID016981 CID_6452022 Aminobutylhomospermidine homospermine CID_6452022 CHEMBL88138 ZINC000013377742 SCHEMBL323273 NCCCCNCCCCNCCCCN NCCCCNCCCCNCCCCN InChI=1S/C12H30N4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h15-16H,1-14H2 RPSHOHKFHRFBAZ-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID016982 CID_90477642 Vestolide vestolide CID_90477642 OC1CC(C)(O)C2C(C3C1C(=C)C(=O)O3)C(CC2)(C)O OCCCC)O)CCCC7C=C)C=O)O5)))))CCC5))C)O InChI=1S/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3 POOWACKONHGRLI-UHFFFAOYSA-N CC1CC2C3CCCC3CCCC2C1C CC1C(O)OC2C3CCCC3CCCC12 C=C1C(=O)OC2C1CCCC1CCCC12 CO;C=C1CCOC1=O IMPPAT3_PHYID016983 CID_178934 Vestenolide vestenolide CID_178934 ZINC000006067332 O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](CC2)(C)O O[C@@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@]CC5))C)O InChI=1S/C15H20O4/c1-7-6-10(16)11-8(2)14(17)19-13(11)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15+/m0/s1 IWARJOCVOUEIMH-CSWWBCRBSA-N CC1CC2C(CCC(C)C3CCCC32)C1C CC1CCC2C(C)C(O)OC2C2CCCC12 C=C1CCC2C(=C)C(=O)OC2C2CCCC12 CO;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID016984 CID_131751693 Anhydrosophoradiol anhydrosophoradiol CID_131751693 CHEBI:168114 OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)C=C1)C)C)C OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)C=C6)))))C)))))))))C)))))C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,15-16,21-24,31H,10-14,17-19H2,1-8H3 DAYKSLOBCZJGHS-UHFFFAOYSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2CCC3C(=CCC4C5CCCCC5CCC34)C2CC1 CO;CC=C(C)C;CC=CC IMPPAT3_PHYID016985 CID_158946 Olean-12-en-29-oic acid, 3,23-dihydroxy-, (3beta,4beta,20alpha)- azukisapogenol CID_158946 OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C(=O)O)C)C)C OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCCC6))C)C=O)O)))))C)))))))))C)))))C InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22-,23+,25-,26?,27+,28-,29-,30-/m1/s1 VVWRIMSHBALFKN-XFCCUOHHSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 CO;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016986 CID_102500449 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid azukisaponin i CID_102500449 ZINC000255259694 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,39+,40-,41+,42+/m0/s1 PPWWANBMWAQXLQ-TWGQJFIHSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID016987 CID_441909 Azukisaponin III azukisaponin iii CID_441909 CHEBI:2961 ZINC000255211370 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1 FXYSHYMHTAACSV-FTHMGGAWSA-N C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 CO;CO[C@@H](C)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID016988 CID_102234617 (3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid azukisaponin iv CID_102234617 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@]5(C)C(=O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47+,48-/m0/s1 SDSUINASRZZKPO-BPQUTZAJSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016989 CID_101942167 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid azukisaponin vi CID_101942167 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]3(C)CC[C@]4([C@@H](C3)C3=CC[C@H]5[C@@]([C@@]3(CC4)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,44+,45-,46-,47+,49+,50+,51-,52+,53+,54+/m0/s1 YRJVEPWBEBAMTP-ALIOCGAUSA-N CC(CC1CCCC(CCC2CCCCC2)C1)C1CCC2CCC3C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2C1 OC(OC1CCCC(COC2CCCCO2)O1)C1CCC2CCC3C(CCC4C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)C2C1 O=C(OC1CCCC(COC2CCCCO2)O1)C1CCC2CCC3C(=CCC4C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC(C)=O)C;CC=C(C)C;CC(=O)O IMPPAT3_PHYID016990 CAS_6810-81-7 Gamma-l-glutamyl-l-beta-phenyl-beta-alanine gamma-l-glutamyl-l-beta-phenyl-beta-alanine OC(=O)C(/N=C(/CCC(C(=O)O)N)\O)Cc1ccccc1 OC=O)C/N=C/CCCC=O)O))N))))\O)))Ccccccc6 InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21) XHHOHZPNYFQJKL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;C/N=C(/C)O;CN IMPPAT3_PHYID016991 CID_44257380 5-Deoxykievitone hydrate 5-deoxy-kievitone hydrate|5-deoxy-kievitone hydrate CID_44257380 CHEBI:175606 Oc1ccc(c(c1)O)C1COc2c(C1=O)ccc(c2CCC(O)(C)C)O Occcccc6)O))CCOccC6=O))cccc6CCCO)C)C)))))O InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3 BYQKGWSQMLLYGJ-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID016992 CID_131752226 Cyclokievitone hydrate cyclokievitone hydrate|cyclokievitone hydrate CID_131752226 CHEBI:175781 Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc1c2CC(O)C(O1)(C)C Occcccc6)O))CCOccC6=O))cO)ccc6CCO)CO6)C)C InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3 YBSZKJGFDYIZGI-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=C1c2ccc3c(c2OCC1c1ccccc1)CCCO3 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID016993 CID_13894650 gamma-Glutamyl-s-methylcysteine gamma glutamyl-gamma-glutamyl-s-methylcysteine|gamma glutamyl-s-methylcysteine CID_13894650 CHEBI:168622 SCHEMBL1157661 CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N CSCCC=O)O))NC=O)CCCC=O)O))N InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) UPCDLBPYWXOCOK-UHFFFAOYSA-N CSC;CC(=O)O;CNC(C)=O;CN IMPPAT3_PHYID016994 CID_161197 gamma-Glutamylaspartic acid gamma-glutamylaspartic acid CID_161197 CHEBI:169907 SCHEMBL6021265 O=C(N[C@H](C(=O)O)CC(=O)O)CC[C@@H](C(=O)O)N O=CN[C@H]C=O)O))CC=O)O)))))CC[C@@H]C=O)O))N InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1 JTJZAUVWVBUZAU-WHFBIAKZSA-N CC(=O)NC;CC(=O)O;CN IMPPAT3_PHYID016995 CID_440380 Homoglutathione homoglutathione CID_440380 CHEBI:17078 ZINC000004096455 SCHEMBL2067187 SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N SC[C@@H]C=O)NCCC=O)O))))))NC=O)CC[C@@H]C=O)O))N InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 HKBNQXMLSMKLJV-BQBZGAKWSA-N CS;CNC(C)=O;CC(=O)O;CC(=O)NC;CN IMPPAT3_PHYID016996 CID_156743 Isoferreirin isoferreirin|isoferreirin(5,7,4’-trihydroxy-2?-methoxy isoflavanone) CID_156743 CHEBI:174882 COc1cc(O)ccc1C1COc2c(C1=O)c(O)cc(c2)O COcccO)ccc6CCOccC6=O))cO)ccc6)O InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 VODZWHSRITUHNI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cO;cC(=O)C IMPPAT3_PHYID016997 CID_188458 Kievitone hydrate kievitone hydrate CID_188458 CHEBI:17529 SCHEMBL1999610 Oc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2CCC(O)(C)C)O Occcccc6)O))CCOccC6=O))cO)ccc6CCCO)C)C)))))O InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 QISUKJAAXYVLMA-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cO;cOC;cC(=O)C;CO IMPPAT3_PHYID016998 CID_44259113 Quercetin 3-robinobioside-7-rhamnoside quercetin 3-o-robinobioside-7-o-rhamnoside CID_44259113 OC1C(O)[C@@H](OC([C@@H]1O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1ccc(c(c1)O)O OCCO)[C@@H]OC[C@@H]6O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))Occoccc6=O))cO)ccc6)O[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9?,10?,17?,19-,20-,21-,23-,24-,25?,26?,27?,28?,31+,32-,33-/m0/s1 BFCXCFJUDBNEMU-ZUCOALMRSA-N CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;CO[C@@H](C)OC;coc;c=O;cO IMPPAT3_PHYID016999 CAS_102148-91-4 Gamma glutamyl-s-methylcysteinyl-beta-alanine gamma glutamyl-s-methylcysteinyl-beta-alanine CSC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N CSC[C@@H]C=O)NCCC=O)O))))))NC=O)CC[C@@H]C=O)O))N InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1 MSEXKIKRSMQHDG-YUMQZZPRSA-N CSC;CNC(C)=O;CC(=O)O;CC(=O)NC;CN IMPPAT3_PHYID017000 CID_44257389 4'-O-Methylkievitone 4'-o-methylkievitone|4'-O-methylkievitone CID_44257389 CHEBI:175762 COc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2CC=C(C)C)O COcccccc6)O))CCOccC6=O))cO)ccc6CC=CC)C)))))O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3 UWWHTKLNJDNLDI-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCCCC1 OC1C(C2CCCCC2)COC2CCCCC21 O=C1c2ccccc2OCC1c1ccccc1 cOC;cO;cC(=O)C;CC=C(C)C IMPPAT3_PHYID017001 CID_5491648 Aureol 1,3,9-trihydroxycoumestan|aureol CID_5491648 CHEBI:169763 ZINC000014778630 SCHEMBL517478 Oc1ccc2c(c1)oc1c2c(=O)oc2c1c(O)cc(c2)O Occcccc6)occ5c=O)occ6cO)ccc6)O InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)14/h1-5,16-18H WIRRQLQRDSREEG-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3CCCCC3C12 OC1OC2CCCCC2C2OC3CCCCC3C12 O=c1oc2ccccc2c2oc3ccccc3c12 cO;coc;c=O IMPPAT3_PHYID017002 CID_3086224 (2R,3R,4S,5S,6R)-2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol beta-furfuryl-beta-glucoside CID_3086224 OC[C@H]1O[C@@H](OCc2cocc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCccocc5)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C11H16O7/c12-3-7-8(13)9(14)10(15)11(18-7)17-5-6-1-2-16-4-6/h1-2,4,7-15H,3,5H2/t7-,8-,9+,10-,11-/m1/s1 SPFOGLIFWSAONR-KAMPLNKDSA-N C1CCC(CCC2CCCC2)CC1 C1CCC(OCC2CCOC2)OC1 c1cc(COC2CCCCO2)co1 CO;CO[C@@H](C)OC;coc IMPPAT3_PHYID017003 CID_13894653 gamma-L-Glutamyl-L-methionine sulfoxide gamma-l-glutamyl-l-methionine sulfoxide CID_13894653 CHEBI:174787 O=C(NC(C(=O)O)CCS(=O)C)CCC(C(=O)O)N O=CNCC=O)O))CCS=O)C))))))CCCC=O)O))N InChI=1S/C10H18N2O6S/c1-19(18)5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) NEVSWSOSRAOCGK-UHFFFAOYSA-N CNC(C)=O;CC(=O)O;CS(C)=O;CN IMPPAT3_PHYID017004 CID_11710066 Parvisoflavone A parvisoflavone a CID_11710066 CHEMBL469631 CHEBI:175498 ZINC000014637748 Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C Occcccc6)O))ccoccc6=O))cO)ccc6C=CCO6)C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 FNSFANUGPIQSTR-UHFFFAOYSA-N CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID017005 CID_5281809 Sojagol sojagol CID_5281809 CHEBI:9183 ZINC000000899909 Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C Occcccc6)oc=O)cc6occ5cccc6CCCO6)C)C InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 GSAVLDZAGYKJSO-UHFFFAOYSA-N CC1CC2CCCCC2C2CC3C4CCCCC4CCC3C12 OC1OC2CCCCC2C2OC3C4CCCOC4CCC3C12 O=c1oc2ccccc2c2oc3c4c(ccc3c12)OCCC4 cO;coc;c=O;cOC IMPPAT3_PHYID017006 CID_17473 Uridine diphosphate glucuronic acid uridine diphosphate glucuronic acid CID_17473 CHEMBL228057 CHEBI:17200 ZINC000008215691 04SZC4MEFQ O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H][C@@H]COP=O)OP=O)O[C@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))O)))O))))O[C@H][C@@H]5O))nccc=O)[nH]c6=O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N CC(CCC1CCC(C2CCC(C)CC2C)C1)CC(C)CC1CCCCC1 OC1CCN(C2CCC(COP(O)OP(O)OC3CCCCO3)O2)C(O)N1 O=c1ccn(C2CCC(CO[PH](=O)O[PH](=O)OC3CCCCO3)O2)c(=O)[nH]1 CO;COP(=O)(O)OP(=O)(O)O[C@H](C)OC;CC(=O)O;COC;cn(C)c;c=O;c[nH]c IMPPAT3_PHYID017007 CID_445675 Uridine-diphosphate-N-acetylglucosamine uridine diphosphate n-acetylglucosamine CID_445675 CHEMBL388154 CHEBI:16264 ZINC000008551100 SCHEMBL1521296 OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C OC[C@H]O[C@H]OP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))nccc=O)[nH]c6=O))))))))))))O)))O)))[C@@H][C@H][C@@H]6O))O))NC=O)C InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N CC(CCC1CCC(C2CCC(C)CC2C)C1)CC(C)CC1CCCCC1 OC1CCN(C2CCC(COP(O)OP(O)OC3CCCCO3)O2)C(O)N1 O=c1ccn(C2CCC(CO[PH](=O)O[PH](=O)OC3CCCCO3)O2)c(=O)[nH]1 CO;COP(=O)(O)OP(=O)(O)O[C@H](C)OC;COC;cn(C)c;c=O;c[nH]c;CC(=O)NC IMPPAT3_PHYID017008 CID_11010621 Pyroglutamylglutamine (2s,2s)-pyroglutaminylglutamine|pyroglutamylglutamine CID_11010621 CHEBI:88956 ZINC000004899811 SCHEMBL159687 NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1 NC=O)CC[C@@H]C=O)O))NC=O)[C@@H]CCC=O)N5 InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1 ILAITOFTZJRIFJ-WDSKDSINSA-N CC1CCCC1 OC1CCCN1 O=C1CCCN1 CC(N)=O;CC(=O)O;CNC(C)=O;CC(=O)NC IMPPAT3_PHYID017009 CID_5281527 Phaseic acid phaseic acid CID_5281527 CHEMBL3594247 CHEBI:28205 OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C OC=O)/C=C\C=C\[C@]O)[C@@]C)CO[C@]5C)CC=O)C7))))))))))/C InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1 IZGYIFFQBZWOLJ-UUZREKTLSA-N CC1CC2CCC(C1)C2 OC1CC2COC(C1)C2 O=C1CC2COC(C1)C2 CC(=C/C(=O)O)/C=C/C;CO;COC;CC(=O)C IMPPAT3_PHYID017010 CID_44257507 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 2-o-methylphaseollidinisoflavan CID_44257507 CHEBI:175318 COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1)ccc(c2)O COcccccc6CC=CC)C)))))O))))CCOccC6)cccc6)O InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3 ZEJRFMCOSHZBRD-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2COC3CCCCC3C2)CC1 c1ccc(C2COc3ccccc3C2)cc1 cOC;CC=C(C)C;cO IMPPAT3_PHYID017011 CID_5281353 (3E,3aR,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one alectrol CID_5281353 CHEBI:2565 SCHEMBL15726564 O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)C=C1C2(O)C(C)(C)CCC1 O=CO[C@H][C@@H]/C/5=C\O[C@@H]OC=O)C=C5)C))))))))C=CC5O)CC)C)CCC6 InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1 FIKOOQXJBAJJSE-YTQTXRHFSA-N CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 O=C1C=CC(OC=C2C(=O)OC3C2C=C2CCCCC23)O1 CC1=C[C@H](O/C=C2\CCOC2=O)OC1=O;CC(=CC)C;CO IMPPAT3_PHYID017012 CID_441958 Vignafuran vignafuran CID_441958 CHEMBL233767 CHEBI:9980 G9CLF6S56A COc1cc(O)ccc1c1cc2c(o1)cc(cc2)OC COcccO)ccc6cccco5)cccc6))OC InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3 YCDZKMJZSGRQML-UHFFFAOYSA-N C1CCC(C2CC3CCCCC3C2)CC1 C1CCC(C2CC3CCCCC3O2)CC1 c1ccc(-c2cc3ccccc3o2)cc1 cOC;coc;cO IMPPAT3_PHYID017013 CID_3753277 Isomajdine isomajdine CID_3753277 COC(=O)C1=COC(C2C1CC1N(C2)CCC21C(=O)Nc1c2ccc(c1OC)OC)C COC=O)C=COCCC6CCNC6)CCC5C=O)Ncc5cccc6OC)))OC)))))))))))))))))C InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27) TTZWEOINXHJHCY-UHFFFAOYSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC=C(C(=O)OC)C;CN(C)C;cNC(=O)C;cOC IMPPAT3_PHYID017014 CID_21627963 Majdine majdine CID_21627963 CHEMBL2333535 ZINC000014585356 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2ccc(c1OC)OC)C COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6OC)))OC)))))))))))))))))C InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1 TTZWEOINXHJHCY-UHJVZONPSA-N CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 COC(=O)C(=COC)C;CN(C)C;cNC(=O)C;cOC IMPPAT3_PHYID017015 CID_5379619 Majoridine majoridin|majoridine CID_5379619 C/C=C/1\CN2C3C4C1CC2C1C(C4OC(=O)C)(C3)c2c(N1C)ccc(c2)OC C/C=C\CNCCC\6CC6CCC7OC=O)C))))C8)ccN5C))cccc6)OC InChI=1S/C23H28N2O3/c1-5-13-11-25-18-9-15(13)20-19(25)10-23(22(20)28-12(2)26)16-8-14(27-4)6-7-17(16)24(3)21(18)23/h5-8,15,18-22H,9-11H2,1-4H3/b13-5+ SGXOBVVNZTTYAF-WLRTZDKTSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 C/C=C(\C)C;CN(C)C;COC(C)=O;cN(C)C;cOC IMPPAT3_PHYID017016 CAS_3382-93-2 Vincamajoreine vincamajoreine C/C=C\1/CN2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1C)ccc(c2)OC C/C=C/CN[C@@H]C[C@H]/6C[C@H]6[C@H][C@@][C@@H]7O))C8)ccN5C))cccc6)OC InChI=1S/C21H26N2O2/c1-4-11-10-23-16-8-13(11)18-17(23)9-21(20(18)24)14-7-12(25-3)5-6-15(14)22(2)19(16)21/h4-7,13,16-20,24H,8-10H2,1-3H3/b11-4-/t13-,16-,17-,18?,19-,20+,21+/m0/s1 QFJCZEAKZSDBCK-FODOJFLHSA-N CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 C/C=C(/C)C;CN(C)C;CO;cN(C)C;cOC IMPPAT3_PHYID017017 CID_12444831 Vincaminoreine vincaminoreine CID_12444831 ZINC000085982307 COC(=O)[C@@H]1C[C@]2(CC)CCCN(C2)CCc2c1n(C)c1c2cccc1 COC=O)[C@@H]C[C@]CC))CCCNC6)CCcc%11nC)cc5cccc6 InChI=1S/C22H30N2O2/c1-4-22-11-7-12-24(15-22)13-10-17-16-8-5-6-9-19(16)23(2)20(17)18(14-22)21(25)26-3/h5-6,8-9,18H,4,7,10-15H2,1-3H3/t18-,22+/m1/s1 AULRJVXQWYCCSG-GCJKJVERSA-N C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 COC(C)=O;CN(C)C;cn(C)c IMPPAT3_PHYID017018 CID_6442103 Vincarubine vincarubine CID_6442103 COC(=O)C1C2CCC34C1(CCN4C/C/2=C\C)C1=CC(=O)C(=CC1=N3)c1cc2c(cc1OC)N(C1=C(CC3(C4C21CCN4CCC3)CC)C(=O)OC)C COC=O)CCCCCC6CCN5C/C/%10=C\C)))))))C=CC=O)C=CC6=N9)))cccccc6OC))))NC=CCCCC96CCN5CCC9))))))))CC))))C=O)OC)))))C InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+ CLSRDWBICGYSOB-HCBMXOAHSA-N CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5CCC6CCCC7CCC5(C3C2)C67)C(C)CC14 CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5CCC6CCCN7CCC5(C3C2)C67)C(O)CC14 C=C1CN2CCC34CC1CCC23N=C1C=C(c2ccc3c(c2)C25CCN6CCCC(CC=C2N3)C65)C(=O)C=C14 COC(C)=O;cC1=CC2=NC(C)(CC2=CC1=O)N(C)C;C/C=C(/C)C;cOC;cN(C)C(=C(C(=O)OC)C)C;CN(C)C IMPPAT3_PHYID017019 CID_71204 Apovincamine apovincamine CID_71204 CHEMBL1163488 CHEBI:2787 ZINC000030726751 504R182ZX7 SCHEMBL194507 COC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 COC=O)C=C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13 InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1 OZDNDGXASTWERN-CTNGQTDRSA-N C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32 cn(c)C(C(=O)OC)=CC;CN(C)C IMPPAT3_PHYID017020 CID_195707 Hancockinol hancokinol CID_195707 ZINC000031542827 CC([C@@H]1CC[C@@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C)C CC[C@@H]CC[C@@][C@H]5[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C))))))C)))))C InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1 UVFOSIJDDUBTBX-NPUOQVLBSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1 CC=C(C)C;CO IMPPAT3_PHYID017021 CID_71373632 Pentadec-5-en-1-ol pentadec-5-en-1-ol|Pentadec-5-en-1-ol CID_71373632 CCCCCCCCCC=CCCCCO CCCCCCCCCC=CCCCCO InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h10-11,16H,2-9,12-15H2,1H3 XEYHTKFVKXISSJ-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID017022 CID_548952 Pentadeca-5,10-dien-1-ol pentadeca-5,10-dien-1-ol|Pentadeca-5,10-dien-1-ol CID_548952 CCCCC=CCCCC=CCCCCO CCCCC=CCCCC=CCCCCO InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3 KKBFAANQNYGLKU-UHFFFAOYSA-N CC=CC;CO IMPPAT3_PHYID017023 CID_35821 Dihydro-alpha-ionone d-dihydro-alpha-ionone|dihydro--ionone CID_35821 CHEMBL4460864 20P9Z50AR5 SCHEMBL441627 CC(=O)CCC1C(=CCCC1(C)C)C CC=O)CCCC=CCCC6C)C)))))C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 JHJCHCSUEGPIGE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID017024 CID_5375215 beta-Irone beta-irone|beta-irone CID_5375215 W8NW93JQ9H SCHEMBL873116 CC(=O)/C=C/C1=C(C)CCC(C1(C)C)C CC=O)/C=C/C=CC)CCCC6C)C))C InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+ BGKCUGPVLVNPSG-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=O)/C=C/C(=C(C)C)C IMPPAT3_PHYID017025 CID_6428555 2,4-Nonadienal 2,6-nonadien-1-al CID_6428555 CHEMBL3185994 CHEBI:89743 ZINC000013545912 SCHEMBL3123073 CCCC/C=C/C=C\C=O CCCC/C=C/C=C\C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7- ZHHYXNZJDGDGPJ-MDAAKZFYSA-N C/C=C/C=C\C=O IMPPAT3_PHYID017026 CID_521960 2,4-Dimethyldodecane 2,4-dimethyldodecane CID_521960 SCHEMBL4274565 CCCCCCCCC(CC(C)C)C CCCCCCCCCCCC)C)))C InChI=1S/C14H30/c1-5-6-7-8-9-10-11-14(4)12-13(2)3/h13-14H,5-12H2,1-4H3 AFELDWXNIFIYOC-UHFFFAOYSA-N IMPPAT3_PHYID017027 CID_12418165 (2E,5E)-2,5-Heptadiene-1-ol 2,5-heptadien-1-ol CID_12418165 SCHEMBL9218711 C/C=C/C/C=C/CO C/C=C/C/C=C/CO InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2+,6-5+ ZKKRKBOEKNOTPX-ZIMISOLQSA-N C/C=C/C;CO IMPPAT3_PHYID017028 CID_15138499 3-Pentadecenal 3-pentadecenal CID_15138499 ZINC000086040403 SCHEMBL5328389 CCCCCCCCCCC/C=C/CC=O CCCCCCCCCCC/C=C/CC=O InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h12-13,15H,2-11,14H2,1H3/b13-12+ CLUQHDODXPPERO-OUKQBFOZSA-N C/C=C/C;CC=O IMPPAT3_PHYID017029 CID_20485945 Octadienol octadienol CID_20485945 SCHEMBL130025 CCCC/C=C/C=C/O CCCC/C=C/C=C/O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-9H,2-4H2,1H3/b6-5+,8-7+ HZYABSBSRWFZEG-BSWSSELBSA-N C/C=C/C=C/O IMPPAT3_PHYID017030 CID_44256909 Violanin violanin|Violanin CID_44256909 OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15?,26?,27?,30-,31-,32+,33?,34-,35?,36?,37?,38+,40-,41-,42-/m1/s1 YLRJRFOZRJMCAN-GQMSQJEZSA-O CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1 OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1 O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1 CO;cO[C@@H](C)OC;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC;c[o+]c IMPPAT3_PHYID017031 CID_101528293 Vincetene vincetene|Vincetene CID_101528293 COc1cc2cc(/C=C/C(O)C)c3c(c2cc1OC)CC1N(C3)CCC1 COccccc/C=C/CO)C))))ccc6cc%10OC)))))CCNC6)CCC5 InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/b7-6+ HIVKDOZRSFLVCE-VOTSOKGWSA-N C1CC2CC3CCC4CCCCC4C3CC2C1 C1CCC2C(C1)CCC1CN3CCCC3CC12 c1ccc2c3c(ccc2c1)CN1CCCC1C3 cOC;c/C=C/C;CO;CN(C)C IMPPAT3_PHYID017032 CID_13014144 Magnesium tartrate magnesium-tartrate CID_13014144 SCHEMBL187380 OC(C(C(=O)[O-])O)C(=O)[O-].[Mg+2] OCCC=O)[O-]))O))C=O)[O-].[Mg+2] InChI=1S/C4H6O6.Mg/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2 MUZDLCBWNVUYIR-UHFFFAOYSA-L CO;CC(=O)[O-];[Mg+2] IMPPAT3_PHYID017033 CID_23724707 Delphinidin 3,5,3'-triglucoside delphinidin-triglycoside CID_23724707 CHEBI:55456 OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 YDAVXGXZAIUFTB-KCRRSQHJSA-O C1CCC(CC2CCCC(C3CC4CCCC(CC5CCCCC5)C4CC3CC3CCCCC3)C2)CC1 C1CCC(OC2CCCC(C3OC4CCCC(OC5CCCCO5)C4CC3OC3CCCCO3)C2)OC1 c1cc(OC2CCCCO2)cc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)c1 CO;cO[C@@H](C)OC;c[o+]c;cO IMPPAT3_PHYID017034 CID_15801237 5-Ethenyl-2,3-dimethylfuran 2-vinyl-4,5-dimethyl furan CID_15801237 SCHEMBL3922893 C=Cc1oc(c(c1)C)C C=Ccoccc5)C))C InChI=1S/C8H10O/c1-4-8-5-6(2)7(3)9-8/h4-5H,1H2,2-3H3 DWVDDDUEYYGFLF-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 cC=C;coc IMPPAT3_PHYID017035 CID_81795502 4-Butyl-cyclohexen-3-one 4-butylcyclohexen-3-one CID_81795502 CCCCC1=CCC(=O)CC1 CCCCC=CCC=O)CC6 InChI=1S/C10H16O/c1-2-3-4-9-5-7-10(11)8-6-9/h5H,2-4,6-8H2,1H3 IDKGUPRQRXCLKC-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CC=CCC1 CC(=O)C;CC=C(C)C IMPPAT3_PHYID017036 CID_75612 Propionylcholine propionylcholine CID_75612 CHEBI:166483 ZINC000001736021 RF1RI05V6M SCHEMBL2303835 CCC(=O)OCC[N+](C)(C)C CCC=O)OCC[N+]C)C)C InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1 VVQZRZCFJJZEKN-UHFFFAOYSA-N COC(C)=O;C[N+](C)(C)C IMPPAT3_PHYID017037 CID_846 Kynurenine (r)-kynurenine CID_846 CHEMBL1377927 CHEBI:28683 298M20B2AU SCHEMBL20874 MolPort-003-665-663 OC(=O)C(CC(=O)c1ccccc1N)N OC=O)CCC=O)cccccc6N)))))))))N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cC(C)=O;cN;CN IMPPAT3_PHYID017038 CID_14376376 Flavoyadorinin B flavoyadornin b CID_14376376 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6OC))))ccc=O)cco6)cccc6O)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(16(5-10)31-2)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 AOEMDACKQKXTER-DODNOZFWSA-N CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID017039 CID_14376380 Homoflavoyadorinin-B homoflavoyadorinin b CID_14376380 CHEMBL2332118 ZINC000095588434 OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO OC[C@H]O[C@@H]Occcccc6OC))))ccc=O)cco6)cccc6O)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@][C@H]5O))O)CO InChI=1S/C28H32O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-8,20,22-27,29-31,33-36H,9-11H2,1-2H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 HXGMFRZFNQCALH-HMZWGCPASA-N CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CCCCC12 O=c1cc(-c2ccc(OC3OCCCC3OC3CCCO3)cc2)oc2ccccc12 CO;CO[C@@H](OC)C;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID017040 CID_14035424 Viscumiside A viscumside a CID_14035424 OCC1OC(Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O)C(C(C1O)O)O OCCOCOcccOCCC=O)c6cc%10)O)))))cccccc6)OC)))O)))))))))))CCC6O))O))O InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3 KZQCCKUDYVSOLC-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 CO;cOC(C)OC;cOC;cC(=O)C;cO IMPPAT3_PHYID017041 CID_57459394 Viscumitol viscumitol CID_57459394 ZINC000199602329 CO[C@@H]1[C@H](OC)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O CO[C@@H][C@H]OC))[C@@H]O)[C@@H][C@@H][C@H]6O))O))O InChI=1S/C8H16O6/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h3-12H,1-2H3/t3-,4+,5+,6-,7-,8+ HREVPIABJKTEDU-CNVXYERZSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC;CO IMPPAT3_PHYID017042 CID_101715 1,2,3,4,5-Cyclohexanepentol viburnitol CID_101715 SCHEMBL1681800 OC1CC(O)C(C(C1O)O)O OCCCO)CCC6O))O))O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2 IMPKVMRTXBRHRB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID017043 CID_101260815 4-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one myzodendrone CID_101260815 ZINC000257474758 OC[C@@H]1O[C@H](Oc2cc(CCC(=O)C)ccc2O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]OcccCCC=O)C))))ccc6O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m0/s1 LMPCSMHAJDXHSV-QMHWVQJVSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@H](C)OC;CC(C)=O;cO IMPPAT3_PHYID017044 CID_23955877 6'-O-p-Hydroxybenzoylmussaenosidic acid 6'-o-p-hydroxybenzoylmussaenosidic acid CID_23955877 ZINC000038143642 MolPort-001-740-918 Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O Occcccc6))C=O)OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1 IUXOFSAPFXGQID-KLZCBZFCSA-N CC(CCC1CCCC(CC2CCCC3CCCC32)C1)C1CCCCC1 OC(OCC1CCCC(OC2OCCC3CCCC32)O1)C1CCCCC1 O=C(OCC1CCCC(OC2OC=CC3CCCC32)O1)c1ccccc1 cO;CO;cC(=O)OC;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID017045 CID_170398 2-Octen-1-ol, 3,7-dimethyl- 2-octen-1-ol,3,7-dimethyl- CID_170398 OCC=C(CCCC(C)C)C OCC=CCCCCC)C)))))C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3 JNAWJUOCXKIHHG-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID017046 CID_109318 3,7-Dimethyloct-1-en-3-yl acetate dihydrolinalyl acetate CID_109318 SCHEMBL8156416 C=CC(OC(=O)C)(CCCC(C)C)C C=CCOC=O)C)))CCCCC)C)))))C InChI=1S/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3 DMSMQGBPJBKXNU-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID017047 CID_6128 Androstenedione androstenedione CID_6128 CHEMBL274826 CHEBI:16422 ZINC000004428526 409J2J96VR SCHEMBL23272 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 AEMFNILZOJDQLW-QAGGRKNESA-N CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1 OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1 O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1 CC(=O)C=C(C)C;CC(=O)C IMPPAT3_PHYID017048 CID_7146 2-Phenylpropanal propionaldehyde, 2-phenyl|2-Phenylpropanal CID_7146 CHEMBL3730701 CHEBI:149463 8JKX55PKZQ SCHEMBL60688 MolPort-001-780-291 O=CC(c1ccccc1)C O=CCcccccc6))))))C InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 IQVAERDLDAZARL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID017049 CID_6013 Testosterone testosterone CID_6013 CHEMBL386630 CHEBI:17347 ZINC000118912393 3XMK78S47O SCHEMBL8452 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5O)))))C)))))))))C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 MUMGGOZAMZWBJJ-DYKIIFRCSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID017050 CID_6238 Hydroxyprogesterone 17α-hydroxyprogesterone (δ^4 -3-ketosteroids) CID_6238 CHEMBL1062 CHEBI:17252 ZINC000005434436 21807M87J2 SCHEMBL8068 MolPort-002-507-146 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@]5O)C=O)C))))))C)))))))))C InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C;CO;CC(C)=O IMPPAT3_PHYID017051 CID_9935561 Negundoside negundoside|Negundoside|2'-p-hydroxybenzoyl mussaenosidic acid CID_9935561 CHEMBL519878 ZINC000042889182 78XBW51XWI SCHEMBL381311 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))OC=O)cccccc6))O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1 RFCSGMIUBXUYSE-KLZCBZFCSA-N CC(CC1CCCCC1CC1CCCC2CCCC21)C1CCCCC1 OC(OC1CCCOC1OC1OCCC2CCCC21)C1CCCCC1 O=C(OC1CCCOC1OC1OC=CC2CCCC21)c1ccccc1 CO;cO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;cC(=O)OC IMPPAT3_PHYID017052 CID_21724410 1alpha-(beta-D-Glucopyranosyloxy)-7-[(4-hydroxybenzoyl)oxymethyl]-3beta-methoxy-1,3,4,4aalpha,5,7aalpha-hexahydrocyclopenta[c]pyran-5alpha-ol nishindaside CID_21724410 ZINC000100735762 SCHEMBL382085 CO[C@@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]2[C@@H](C1)[C@H](O)C=C2COC(=O)c1ccc(cc1)O CO[C@@H]O[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@H][C@@H]C6)[C@H]O)C=C5COC=O)cccccc6))O InChI=1S/C23H30O12/c1-31-16-7-13-14(26)6-11(9-32-21(30)10-2-4-12(25)5-3-10)17(13)22(34-16)35-23-20(29)19(28)18(27)15(8-24)33-23/h2-6,13-20,22-29H,7-9H2,1H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23-/m0/s1 RPIYNUXBYSWXNA-TXNASDCWSA-N CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1 OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1 O=C(OCC1=CCC2CCOC(OC3CCCCO3)C12)c1ccccc1 CO[C@@H](C)O[C@@H](O[C@@H](C)OC)C;cO;CO;CC(=CC)C;cC(=O)OC IMPPAT3_PHYID017053 CID_133554308 6'-(p-Hydroxybenzoyl)mussaenosidic acid 6'-p-hydroxybenzoyl mussaenosidic acid|mussaenosidic acid, 6'-p-hydroxybenzoyl CID_133554308 Oc1ccc(cc1)C(=O)OC[C@@H]1O[C@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@](C)(O)CC3)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O Occcccc6))C=O)OC[C@@H]O[C@H]O[C@H]OC=C[C@H][C@@H]6[C@]C)O)CC5)))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m0/s1 IUXOFSAPFXGQID-FWYFFURISA-N CC(CCC1CCCC(CC2CCCC3CCCC32)C1)C1CCCCC1 OC(OCC1CCCC(OC2OCCC3CCCC32)O1)C1CCCCC1 O=C(OCC1CCCC(OC2OC=CC3CCCC32)O1)c1ccccc1 cO;CO;cC(=O)OC;CO[C@H](O[C@@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID017054 CID_13871369 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone 5,3'-dihydroxy-7,8,4'-trimethoxy flavanone CID_13871369 SCHEMBL2124058 COc1c(OC)cc(c2c1OC(CC2=O)c1ccc(c(c1)O)OC)O COccOC))cccc6OCCC6=O)))cccccc6)O))OC))))))))))O InChI=1S/C18H18O7/c1-22-13-5-4-9(6-10(13)19)14-7-11(20)16-12(21)8-15(23-2)17(24-3)18(16)25-14/h4-6,8,14,19,21H,7H2,1-3H3 MMTSVOIHKKKIHX-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID017055 CID_13871373 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone 5,3'-dihydroxy-6,7,4'-trimethoxy flavanone CID_13871373 SCHEMBL382207 COc1cc2OC(CC(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC COcccOCCC=O)c6cc%10OC)))O)))))cccccc6)O))OC InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3 PSQNZFFDWLQECV-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=C1CC(c2ccccc2)Oc2ccccc21 cOC;cC(=O)C;cO IMPPAT3_PHYID017056 CID_69257 5-Hydroxyisophthalic acid 5-hydroxy-1,3-benzenedicarboxylic acid|5-hydroxyisophthalic acid|5-oxyisophthalic acid|5-hydroxyisophthalic acid CID_69257 ZINC000000409374 95UD7B188K SCHEMBL139644 MolPort-001-768-528 Oc1cc(cc(c1)C(=O)O)C(=O)O Occcccc6)C=O)O))))C=O)O InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) QNVNLUSHGRBCLO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cC(=O)O IMPPAT3_PHYID017057 CID_16655052 (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 2-p-hydroxybenzoyl mussaenosidic acid|2’-p-hydroxybenzoylmussaenosidic acid CID_16655052 CHEMBL239350 ZINC000028891374 OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(cc1)O OC[C@@H]O[C@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))OC=O)cccccc6))O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14+,15-,16+,17-,18+,21+,22-,23+/m1/s1 RFCSGMIUBXUYSE-VQIZJOCYSA-N CC(CC1CCCCC1CC1CCCC2CCCC21)C1CCCCC1 OC(OC1CCCOC1OC1OCCC2CCCC21)C1CCCCC1 O=C(OC1CCCOC1OC1OC=CC2CCCC21)c1ccccc1 CO;cO;CO[C@H](O[C@H]1CCC(C(=O)O)=CO1)C;cC(=O)OC IMPPAT3_PHYID017058 CID_122383453 3-Epi-corosolic acid 3-epi-corosolic acid CID_122383453 C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C(=O)O C[C@@H]CC[C@][C@@H][C@H]6C))[C@@]O)C=C[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@H]C6C)C))O))))))))))))))C=O)O InChI=1S/C30H48O5/c1-17-8-12-29(24(33)34)15-14-28(7)27(6)11-9-20-25(3,4)23(32)19(31)16-26(20,5)21(27)10-13-30(28,35)22(29)18(17)2/h10,13,17-23,31-32,35H,8-9,11-12,14-16H2,1-7H3,(H,33,34)/t17-,18+,19-,20+,21-,22-,23-,26+,27-,28+,29+,30+/m1/s1 WOASFRNVXWEAHY-HTSQZFSQSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 CC(=O)O;CO;CC=CC IMPPAT3_PHYID017059 CID_11348702 Vitedoamine A vitedoamine a CID_11348702 CHEMBL487008 ZINC000014883364 COc1cc2cc3C(=O)NCc3c(c2cc1O)c1ccc(c(c1)OC)O COcccccC=O)NCc5cc9cc%13O))))cccccc6)OC)))O InChI=1S/C20H17NO5/c1-25-17-6-10(3-4-15(17)22)19-12-8-16(23)18(26-2)7-11(12)5-13-14(19)9-21-20(13)24/h3-8,22-23H,9H2,1-2H3,(H,21,24) QVAJYPUWQBUWLN-UHFFFAOYSA-N CC1CCC2C1CC1CCCCC1C2C1CCCCC1 OC1NCC2C1CC1CCCCC1C2C1CCCCC1 O=C1NCc2c1cc1ccccc1c2-c1ccccc1 cOC;cC(=O)NC;cO IMPPAT3_PHYID017060 CID_21574226 Vitedoin A vitedoin a CID_21574226 CHEMBL487007 ZINC000014883365 O=CC1=Cc2ccc(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O O=CC=Ccccccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O)))))))OC)))O InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1 ZLCZJORNMCGOTR-KBXCAEBGSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 C1=Cc2ccccc2C(c2ccccc2)C1 cC=C(C=O)C;CO;cOC;cO IMPPAT3_PHYID017061 CID_11771639 Vitedoin B vitedoin b CID_11771639 CHEMBL505801 ZINC000036422633 CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CCC(=O)O1)C)C CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H][C@]6CCC=O)O5)))))C)))))C InChI=1S/C19H30O4/c1-12-6-7-14-17(3,4)15(22-13(2)20)8-10-18(14,5)19(12)11-9-16(21)23-19/h12,14-15H,6-11H2,1-5H3/t12-,14+,15+,18+,19-/m1/s1 HBMMUGYRQKNIBQ-SZQWKIALSA-N CC1CCC2(CCCC3CCCCC32)C1 OC1CCC2(CCCC3CCCCC32)O1 O=C1CCC2(CCCC3CCCCC32)O1 CC(=O)OC IMPPAT3_PHYID017062 CID_21636178 Vitexilactone vitexilactone CID_21636178 CHEMBL517619 CHEBI:91267 ZINC000031157139 8HP9QLE96R SCHEMBL4931755 MolPort-035-705-907 CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1 CC=O)O[C@@H]C[C@@H]C)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCC=CC=O)OC5 InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1 FBWWXAGANVJTLU-HEXLTJKYSA-N CC1CCC(CCC2CCCC3CCCCC32)C1 OC1CC(CCC2CCCC3CCCCC32)CO1 O=C1C=C(CCC2CCCC3CCCCC32)CO1 CC(=O)OC;CO;CC1=CC(=O)OC1 IMPPAT3_PHYID017063 CID_85087683 6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde CID_85087683 SCHEMBL4653230 O=CC1=Cc2cc(OC)c(cc2C(C1CO)c1ccc(c(c1)OC)O)O O=CC=CcccOC))ccc6CC%10CO)))cccccc6)OC)))O))))))))O InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3 PATMJUOZIPKVAS-UHFFFAOYSA-N C1CCC(C2CCCC3CCCCC32)CC1 C1CCC(C2CCCC3CCCCC32)CC1 C1=Cc2ccccc2C(c2ccccc2)C1 cC=C(C=O)C;cOC;CO;cO IMPPAT3_PHYID017064 CHEMSPIDER_10745729 Glucononitol glucononitol OCC(C(C(C(C(C(C(CO)O)O)O)O)O)O)O OCCCCCCCCCO))O))O))O))O))O))O))O InChI=1S/C9H20O9/c10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h3-18H,1-2H2 JGMMIGGLIIRHFV-UHFFFAOYSA-N CO IMPPAT3_PHYID017065 CID_15214617 Pinnatasterone pinnatasterone CID_15214617 CHEMBL2071189 SCHEMBL990967 O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](CCC(C(O)(C)C)O)(O)C)C O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@]CCCCO)C)C))O))))O)C))))))C InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1 VUBCOFCCIFBERZ-MRHAYEGBSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID017066 CID_14376672 Turkesterone turkesterone|Turkesterone CID_14376672 CHEMBL2087140 ZINC000084730492 53E6Z3F8ZG SCHEMBL140174 MolPort-039-141-359 O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C O[C@@H]C[C@]C)[C@H]CC[C@]5C=CC=O)[C@H][C@][C@@H]%136)C)C[C@H]O)[C@@H]C6)O)))))))))O))))[C@][C@@H]CCCO)C)C))))O))O)C InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 WSBAGDDNVWTLOM-XHZKDPLLSA-N CC1CC2C3CCCC3CCC2C2CCCCC12 OC1CC2C3CCCC3CCC2C2CCCCC12 O=C1C=C2C3CCCC3CCC2C2CCCCC12 CO;CC(=O)C=C(C)C IMPPAT3_PHYID017067 CID_519709 Ethyl 2-mercaptopropionate ethyl 2-mercaptopropanoate CID_519709 CHEBI:173549 3I8OLS586D SCHEMBL1172124 MolPort-003-960-083 CCOC(=O)C(S)C CCOC=O)CS)C InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3 LXXNWCFBZHKFPT-UHFFFAOYSA-N COC(C)=O;CS IMPPAT3_PHYID017068 CID_3806114 Tartarate tartrates CID_3806114 CHEBI:30929 OC(C(C(=O)[O-])O)C(=O)[O-] OCCC=O)[O-]))O))C=O)[O-] InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2 FEWJPZIEWOKRBE-UHFFFAOYSA-L CO;CC(=O)[O-] IMPPAT3_PHYID017069 CID_14311152 Peonidin 3-monoglucoside peonidin-3-monoglucoside CID_14311152 3419IIT8I0 MolPort-003-932-461 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1 VDTNZDSOEFSAIZ-VXZFYHBOSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;[Cl-];cO[C@@H](C)OC;cO;c[o+]c;cOC IMPPAT3_PHYID017070 CAS_28903-05-1 Brevilagin 1 brevilagin 1 OC(=O)C1=CC(=O)C2(C(C1c1c(cc(c(c1O2)O)O)C(=O)O)(O)O)O OC=O)C=CC=O)CCC6cccccc6O%10))O))O)))C=O)O)))))O)O))O InChI=1S/C14H10O11/c15-5-1-3(11(18)19)7-8-4(12(20)21)2-6(16)14(24,13(8,22)23)25-10(7)9(5)17/h1-2,8,15,17,22-24H,(H,18,19)(H,20,21) ZMIDWLVYIBGXNC-UHFFFAOYSA-N CC1CCC2CC1CC1CCCCC12 OC1CCC2CC1OC1CCCCC21 O=C1C=CC2CC1Oc1ccccc12 cOC1(O)C(=O)C=C(C(=O)O)CC1(O)O;cO;cC(=O)O IMPPAT3_PHYID017071 CAS_85138-57-4 Isovitilagin isovitilagin OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O InChI=1S/C20H20O14/c21-5-12-16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(15(28)20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17-,20-/m1/s1 RKQYLPMGCOIMNV-HKFFBFELSA-N CC(CC1CCCCC1CC(C)C1CCCCC1)C1CCCCC1 OC(OC1CCOCC1OC(O)C1CCCCC1)C1CCCCC1 O=C(OC1CCOCC1OC(=O)c1ccccc1)c1ccccc1 CO;cO;CO[C@@H](O)C;cC(=O)OC IMPPAT3_PHYID017072 CID_131752915 Vitilagin vitilagin|Vitilagin CID_131752915 OC1C(OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c3c1C1C(=CC(=O)C(O3)(C1(O)O)O)C(=O)OC2)O)OC(=O)c1cc(O)c(c(c1)O)O OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CC=CC=O)CO8)C6O)O))O))))C=O)OC%15)))))))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2 XPOXLICDNPVKBQ-UHFFFAOYSA-N CC(CC1CC2CCC(C)C3CC(C)C4CC5CCCC(C(C)CC2C(CC(C)C2CCCCC2)C1)C5C3C4)C1CCCCC1 OC1CC2C(O)OCC3OC(OC(O)C4CCCCC4)CC(OC(O)C4CCCCC4)C3OC(O)C3CCCC4OC1CC2C43 O=C1OCC2OC(OC(=O)c3ccccc3)CC(OC(=O)c3ccccc3)C2OC(=O)c2cccc3c2C2CC(O3)C(=O)C=C12 CO;cC(=O)OC(C)OC;cC(=O)OC;cO;cOC1(O)C(=O)C=C(CC1(O)O)C(=O)OC IMPPAT3_PHYID017073 CID_15593124 Procyanidin B2 3'-O-gallate procyanidin b2-3'-o-gallate CID_15593124 CHEMBL2414342 CHEBI:75647 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1 VLFKNLZNDSEVBZ-BTWXELLASA-N CC(CC1CC2CCCC(C3CC(C4CCCCC4)CC4CCCCC43)C2CC1C1CCCCC1)C1CCCCC1 OC(OC1CC2CCCC(C3CC(C4CCCCC4)OC4CCCCC43)C2OC1C1CCCCC1)C1CCCCC1 O=C(OC1Cc2cccc(C3CC(c4ccccc4)Oc4ccccc43)c2OC1c1ccccc1)c1ccccc1 cO;cOC;CO;cC(=O)OC IMPPAT3_PHYID017074 CID_131750855 Acuminoside acuminoside CID_131750855 CHEBI:168502 OCC1(O)COC(C1O)OCC1OC(OC/C=C(\CCC=C(C)C)/C)C(C(C1O)O)O OCCO)COCC5O))OCCOCOC/C=C\CCC=CC)C)))))/C)))))CCC6O))O))O InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7- RFFYIBOJHUSIGD-QPEQYQDCSA-N C1CCC(CCC2CCCC2)CC1 C1CCC(COC2CCCO2)OC1 C1CCC(COC2CCCO2)OC1 CO;COC(OC)C;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID017075 CID_176449 Petunidin 3-monoglucoside petunidin-3-monoglucoside CID_176449 AA9G36JBHT MolPort-016-638-322 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-] OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1 HBKZHMZCXXQMOX-YATQZQGFSA-N C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;[Cl-];cO;c[o+]c;cOC IMPPAT3_PHYID017076 CID_12795888 procyanidin B1 3-O-gallate procyanidin b1 3-o-gallate CID_12795888 CHEBI:75651 ZINC000096016068 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33+,34+,36+/m0/s1 BXWABJPTCUDBMM-NNJCKQBNSA-N CC(CC1C(C2CCCCC2)CC2CCCCC2C1C1CCCC2CCC(C3CCCCC3)CC21)C1CCCCC1 OC(OC1C(C2CCCCC2)OC2CCCCC2C1C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1 O=C(OC1C(c2ccccc2)Oc2ccccc2C1c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1 cO;cC(=O)OC;cOC;CO IMPPAT3_PHYID017077 CID_131752343 Procyanidin dimer B5 procyanidin dimer b5 CID_131752343 Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)CC([C@@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))CC[C@@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21?,26-,28-,29+,30-/m1/s1 GMISZFQPFDAPGI-WXXMRKNTSA-N C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1 C1CCC(C2CCC3CC(C4CC(C5CCCCC5)OC5CCCCC54)CCC3O2)CC1 c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID017078 CID_131752345 Procyanidin dimer B7 procyanidin dimer b7|Procyanidin dimer B7 CID_131752345 Oc1cc(O)c2c(c1)O[C@@H](C([C@H]2c1c(O)cc2c(c1O)CO[C@@H]([C@H]2O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)O[C@@H]C[C@H]6ccO)cccc6O))CO[C@@H][C@H]6O))cccccc6)O))O))))))))))))))O))cccccc6)O))O InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1 OHIUVDQGXUITJQ-RRZQRCDDSA-N C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1 C1CCC(C2CC3CCC(C4CC(C5CCCCC5)OC5CCCCC54)CC3CO2)CC1 c1ccc(C2Cc3ccc(C4CC(c5ccccc5)Oc5ccccc54)cc3CO2)cc1 cO;CO;cOC;COC IMPPAT3_PHYID017079 CID_10442 1,3-Propanediol propane-1,3-diol CID_10442 CHEMBL379652 CHEBI:16109 ZINC000001529437 5965N8W85T SCHEMBL15135 MolPort-000-872-090 OCCCO OCCCO InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 YPFDHNVEDLHUCE-UHFFFAOYSA-N CO IMPPAT3_PHYID017080 CID_5362583 Ethyl trans-4-decenoate ethyl (e)-4-decenoate CID_5362583 CHEBI:169182 ZINC000002040376 3I89X5937N SCHEMBL673411 CCCCC/C=C/CCC(=O)OCC CCCCC/C=C/CCC=O)OCC InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ AWNIQMQADACLCJ-CMDGGOBGSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID017081 CID_141135 Ethyl tetracosanoate ethyl tetracosanoate CID_141135 ZINC000085922183 SCHEMBL3505350 MolPort-028-747-937 CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCCCCCCCCCCCCC=O)OCC InChI=1S/C26H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h3-25H2,1-2H3 AKXFYSSXNQQBNT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017082 CID_356063 5-Ethoxydihydro-2(3H)-furanone 5-ethoxy-4,5-dihydro-2(3h)furanone CID_356063 CHEBI:87307 SCHEMBL2317576 CCOC1CCC(=O)O1 CCOCCCC=O)O5 InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3 RGFKJRWDZOGFEG-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC1CCC(=O)O1 IMPPAT3_PHYID017083 CID_196402 alpha-Viniferin alpha-viniferin CID_196402 CHEMBL443463 CHEBI:66359 ZINC000003935371 53XER6FHLX SCHEMBL2721238 Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O Occcccc6)O[C@H][C@@H]5cccO)ccc6[C@@H]cc[C@H]%16[C@H]Oc5ccc9)O)))))cccccc6))O)))))))))[C@@H]O5)cccccc6))O))))))))))))))cccccc6))O InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 KUTVNHOAKHJJFL-ZSIJVUTGSA-N C1CCC(C2CC3CCCC4C3C2C2CCCC3CC(C5CCCCC5)C(C5CCCC6CC(C7CCCCC7)C4C65)C32)CC1 C1CCC(C2OC3CCCC4C3C2C2CCCC3OC(C5CCCCC5)C(C5CCCC6OC(C7CCCCC7)C4C65)C32)CC1 c1ccc(C2Oc3cccc4c3C2c2cccc3c2C(c2cccc5c2C4C(c2ccccc2)O5)C(c2ccccc2)O3)cc1 cO;cOC IMPPAT3_PHYID017084 CID_46890015 5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol vitisin c CID_46890015 CHEMBL1082603 Oc1ccc(cc1)C1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)C(O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O Occcccc6))COcc[C@@H]5cccO)ccc6[C@H]cccO)ccc6)O))))))CO5)cccccc6))O))))))))))))))cccc6))/C=C/cccO)ccc6[C@H]cccO)ccc6)O))))))[C@H]O5)cccccc6))O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55?,56?/m0/s1 WZKKRZSJTLGPHH-GXHOOJFBSA-N C1CCC(C2CC3CCC(CCC4CCCC5CC(C6CCCCC6)C(C6CCCCC6)C45)CC3C2C2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C32)CC1 C1CCC(C2OC3CCC(CCC4CCCC5OC(C6CCCCC6)C(C6CCCCC6)C45)CC3C2C2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C32)CC1 C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccc2c(c1)C(c1cccc3c1C(c1ccccc1)C(c1ccccc1)O3)C(c1ccccc1)O2 cO;cOC;c/C=C/c IMPPAT3_PHYID017085 CID_15782 1-(4-Hydroxy-3-methoxyphenyl)propan-1-one propiovanillone CID_15782 CHEMBL452723 ZINC000000494463 SCHEMBL1396833 MolPort-000-797-489 CCC(=O)c1ccc(c(c1)OC)O CCC=O)cccccc6)OC)))O InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3 FBGXENQFSMMBNY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cOC;cO IMPPAT3_PHYID017086 CID_78828 2,3-Dimethoxyphenol dimethoxyphenol CID_78828 ZINC000000388168 OW147I6C84 SCHEMBL186826 MolPort-001-769-144 COc1c(OC)cccc1O COccOC))cccc6O InChI=1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3 QSZCGGBDNYTQHH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID017087 CID_56673596 Deoxyvobtusine deoxyvobtusine|Deoxyvobtusine CID_56673596 CHEMBL1797184 ZINC000072173284 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CCO[C@H]4CCN4[C@@H]5[C@@]5([C@H]2N(C1)c1c(OC)cccc51)CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CCO[C@H]5CCN[C@@H]9[C@@][C@H]%13NC%17)ccOC))cccc96))))))))CC5)))))))))))))))))))))))cccc6 InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25-,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1 IWNZQRZTZRLAFI-AYMQSLGUSA-N C1CCC2C(C1)CC1CCC34CCCC3C3(CC5CC67CCCC6CCC6CCC8(C9CCCCC9C(C3)C58)C67)CC3CCC12C34 C1CCC2C(C1)NC1CCC34CCOC3C3(CC5CC67CCOC6CCN6CCC8(C9CCCCC9N(C3)C58)C67)CN3CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4(CC5CC67CCOC6CCN6CCC8(c9ccccc9N(C4)C58)C67)C4OCCC4(C1)C23 CN(C)C;cNC(=C(C(=O)OC)C)C;cN(C)C;cOC;COC IMPPAT3_PHYID017088 CID_73534 Vobtusine vobtusin|vobtusine|Vobtusine CID_73534 CHEBI:10016 ZINC000087496265 MolPort-006-123-032 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CCO[C@H]4CCN4[C@@H]5[C@@]5([C@]2(N(C1)c1c(OC)cccc51)O)CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CCO[C@H]5CCN[C@@H]9[C@@][C@]%13NC%17)ccOC))cccc96)))))))O))CC5)))))))))))))))))))))))cccc6 InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 IIMPGJMHQMBXKL-OPDPKHDKSA-N C1CCC2C(C1)CC1CCC34CCCC3C3(CC5CC67CCCC6CCC6CCC8(C9CCCCC9C(C3)C58)C67)CC3CCC12C34 C1CCC2C(C1)NC1CCC34CCOC3C3(CC5CC67CCOC6CCN6CCC8(C9CCCCC9N(C3)C58)C67)CN3CCC12C34 C1=C2Nc3ccccc3C23CCN2CC4(CC5CC67CCOC6CCN6CCC8(c9ccccc9N(C4)C58)C67)C4OCCC4(C1)C23 CN(C)C;cNC(=C(C(=O)OC)C)C;cN(C)[C@@](O)(C)C;cOC;COC IMPPAT3_PHYID017089 CID_21598364 methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate vobtusine lactone CID_21598364 ZINC000255263670 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CC(=O)O[C@H]4CCN4[C@@H]5[C@@]5([C@]2(N(C1)c1c(OC)cccc51)O)CC4)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CC=O)O[C@H]5CCN[C@@H]9[C@@][C@]%13NC%17)ccOC))cccc96)))))))O))CC5)))))))))))))))))))))))cccc6 InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3/t24-,30+,35+,36+,37+,38+,39+,40+,41+,42-,43-/m1/s1 RWRDIJCXMDTYOZ-ODWBGNIOSA-N CC1CC2CCC3CCC45C6CCCCC6C6CC7(CC(CC2(C1)C34)C65)CC1CCC23C(CCC4(CCCC74)C12)CC1CCCCC13 OC1CC23CC4CC5(CN6CCC78C(CCC9(CCOC59)C67)NC5CCCCC58)CN5C6CCCCC6C6(CCN(CCC2O1)C36)C45 O=C1CC23CC4CC5(CN6CCC78C(=CCC9(CCOC59)C67)Nc5ccccc58)CN5c6ccccc6C6(CCN(CCC2O1)C36)C45 cNC(=C(C(=O)OC)C)C;CN(C)C;cN(C)[C@@](O)(C)C;cOC;COC;CC(=O)OC IMPPAT3_PHYID017090 CID_442010 Caryoptin caryoptin CID_442010 CHEMBL2269919 ZINC000004097880 CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CC[C@H]([C@@]12CO1)OC(=O)C)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6CC[C@H][C@]%10CO3)))OC=O)C)))))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1 QVORLEZTALRJNW-SHZKAIFQSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 CO[C@H]1CC=CO1;COC(C)=O;CC(=O)OC;C[C@@]1(C)CO1 IMPPAT3_PHYID017091 CID_76334069 Clerodendrin B clerodendrin b CID_76334069 CHEMBL2269684 ZINC000169318115 CC[C@](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C CC[C@]C=O)O[C@H][C@H]O)C[C@H][C@@][C@@]6CO3)))COC=O)C))))[C@@H]OC=O)C)))C[C@H][C@]6C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C)))))))))))OC=O)C)))C InChI=1S/C31H44O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-10,16,20-26,35H,8,11-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1 QJRGPOZOQFQNIW-NFIVMRKVSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 COC(C)=O;CO;C[C@@]1(C)CO1;CC(=O)OC;CO[C@H]1CC=CO1 IMPPAT3_PHYID017092 CID_76316104 Clerodendrin C clerodendrin c CID_76316104 CHEMBL2272664 ZINC000103181439 CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1C[C@H]([C@@H]([C@@]12CO1)OC(=O)C(OC(=O)C)(C)C)O)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6C[C@H][C@@H][C@]%10CO3)))OC=O)COC=O)C)))C)C)))))O))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C InChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1 ROLHZNATRGMXKR-LUYCMFIRSA-N C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 COC(C)=O;CC(=O)OC;C[C@@]1(C)CO1;CO;CO[C@H]1CC=CO1 IMPPAT3_PHYID017093 CID_42433548 (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid clerodermic acid CID_42433548 ZINC000012153797 O=C1OCC(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@H]1CCC=C2C(=O)O)C O=COCC=C5)CC[C@@]C)[C@H]C)CC[C@@][C@H]6CCC=C6C=O)O)))))))C InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1 FEOFLRVZBOQGQA-GODCRWGESA-N CC1CCC(CCC2CCCC3CCCCC32)C1 OC1CC(CCC2CCCC3CCCCC32)CO1 O=C1C=C(CCC2CCCC3C=CCCC32)CO1 CC1=CC(=O)OC1;CC=C(C(=O)O)C IMPPAT3_PHYID017094 CID_11972489 Inerminoside A "inerminoside a|inerminoside a(2'-o-[5""-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-mussaenosidic acid)" CID_11972489 OCCC(CC/C=C(/C(=O)OC[C@]1(O)CO[C@@H](C1O)OC1C(OC(C(C1O)O)CO)OC1OC=C(C2C1[C@@](C)(O)CC2)C(=O)O)\C)C OCCCCC/C=C/C=O)OC[C@]O)CO[C@@H]C5O))OCCOCCC6O))O))CO))))OCOC=CCC6[C@@]C)O)CC5)))))C=O)O)))))))))))))))))\C)))))C InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27?,28?,29-,30+,31+/m1/s1 FLJKFRKXSGKIEW-RIGXHGBKSA-N C1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1 C1COC(OC2CCCOC2OC2OCCC3CCCC32)C1 C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1 CO;C/C=C(\C)C(=O)OC;CO[C@H](C)OC;COC(OC1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID017095 CID_102275330 Inerminoside B inerminoside b CID_102275330 OC/C=C(/CC/C=C(/C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1OC=C([C@@H]2[C@@H]1[C@H](C)[C@H](C2)O)C(=O)O)\C)\C OC/C=C/CC/C=C/C=O)OC[C@@]O)CO[C@H][C@@H]5O))O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO))))O[C@@H]OC=C[C@@H][C@@H]6[C@H]C)[C@H]C5)O)))))C=O)O)))))))))))))))))\C)))))\C InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6-7,11,16-17,19-25,28-30,32-37,41H,4-5,8-10,12-13H2,1-3H3,(H,38,39)/b14-7+,15-6+/t16-,17-,19+,20-,21+,22-,23+,24-,25+,28+,29+,30+,31-/m1/s1 RAAZLUVKRWKOPP-IXTFQXLOSA-N C1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1 C1COC(OC2CCCOC2OC2OCCC3CCCC32)C1 C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1 CO;C/C=C(/C)C;C/C=C(\C)C(=O)OC;CO[C@@H](OC)C;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C IMPPAT3_PHYID017096 CID_6443521 Inerminoside C "inerminoside c(2'-o-[5""-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-gardoside)" CID_6443521 OCCC(CC/C=C(/C(=O)OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)CO)OC1OC=C(C2C1C(=C)C(C2)O)C(=O)O)\C)C OCCCCC/C=C/C=O)OCCO)COCC5O))OCCOCCC6O))O))CO))))OCOC=CCC6C=C)CC5)O)))))C=O)O)))))))))))))))))\C)))))C InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)/b15-6+ DXKBUDRBDSPMIW-GIDUJCDVSA-N CC1CCC2CCCC(CC3CCCCC3CC3CCCC3)C12 CC1CCC2CCOC(OC3OCCCC3OC3CCCO3)C12 C=C1CCC2C=COC(OC3OCCCC3OC3CCCO3)C12 CO;C/C=C(\C)C(=O)OC;COC(OC)C;COC(OC1CCC(C(=O)O)=CO1)C;C=C(C)C IMPPAT3_PHYID017097 CID_190952 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid "inerminoside d(2'-o-[5""-o-(p-hydroxybenzoyl)β-d-apiofuranosyl]-mussaenosidic acid)" CID_190952 OCC1OC(OC2OC=C(C3C2C(C)(O)CC3)C(=O)O)C(C(C1O)O)OC1OCC(C1O)(O)COC(=O)c1ccc(cc1)O OCCOCOCOC=CCC6CC)O)CC5)))))C=O)O)))))))CCC6O))O))OCOCCC5O))O)COC=O)cccccc6))O InChI=1S/C28H36O16/c1-27(37)7-6-14-15(22(34)35)9-39-24(17(14)27)44-25-20(19(32)18(31)16(8-29)42-25)43-26-21(33)28(38,11-41-26)10-40-23(36)12-2-4-13(30)5-3-12/h2-5,9,14,16-21,24-26,29-33,37-38H,6-8,10-11H2,1H3,(H,34,35) CFEHXHKHKXLAMI-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1)C1CCCCC1 OC(OCC1COC(OC2CCCOC2OC2OCCC3CCCC32)C1)C1CCCCC1 O=C(OCC1COC(OC2CCCOC2OC2OC=CC3CCCC32)C1)c1ccccc1 CO;COC(OC1CCC(C(=O)O)=CO1)C;COC(C)OC;cC(=O)OC;cO IMPPAT3_PHYID017098 CID_5281577 Adouetine X adouetine x CID_5281577 CHEMBL2372383 CHEBI:2492 ZINC000004098479 CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)CC(C)C)[C@@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))CCC)C))))))[C@@H]Occcc/C=C\NC%14=O)))))cc6)))))))CC)C)))))))C InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1 OMVRKRVDDRUXPW-RJJCKBEYSA-N CC1CCCC2CCC(CCCC(C)CC1)CC2 OC1CCOC2CCC(CCNC(O)CN1)CC2 O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 CNC(=O)C;CNC(C)=O;CN(C)C;cOC;c/C=C\NC(=O)C IMPPAT3_PHYID017099 CID_101921949 Adouetine Y' adouetine y' CID_101921949 CC[C@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2ccccc2)[C@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CC[C@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[C@H]Occcc/C=C\NC%14=O)))))cc6)))))))CC)C)))))))C InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17-/t21-,25+,26+,27+,28-/m1/s1 NFJKQANKUCVGAW-NNQIDPCFSA-N CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCCCC2)C(C)CC1 OC1CNC(O)C(NC(O)CCC2CCCCC2)COC2CCC(CCN1)CC2 O=C1CNC(=O)C(NC(=O)CCc2ccccc2)COc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;CNC(C)=O;CN(C)C;cOC IMPPAT3_PHYID017100 CID_5281579 Adouetine Z adouetine z CID_5281579 CHEBI:2494 ZINC000004098481 O=C1N/C=C\c2ccc(cc2)O[C@@H]([C@@H](C(=O)N[C@H]1Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C)C)Cc1ccccc1)c1ccccc1 O=CN/C=C\cccccc6))O[C@@H][C@@H]C=O)N[C@H]%14Ccccccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC)C))Ccccccc6)))))))))))))))))cccccc6 InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36-,37-,38+/m0/s1 WQGSMNQYDWWZGF-RLLMKXODSA-N CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(CC(C)C2CCCC2C(C)CCC2CCCCC2)C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC(C2CCCCC2)C(NC(O)C2CCCN2C(O)CCC2CCCCC2)C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC(c2ccccc2)C(NC(=O)C2CCCN2C(=O)CCc2ccccc2)C(=O)NC1Cc1ccccc1 c/C=C\NC(=O)C;CN(C(C)=O)C;CN(C)C;cOC;CNC(=O)C;CNC(C)=O IMPPAT3_PHYID017101 CHEMSPIDER_10145670 Wikstroemin wikstroemin OC[C@H]1O[C@@H](OC[C@H]2O[C@H](Oc3cc(OC)cc4c3c(=O)cc(o4)c3ccc(cc3)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@H]OcccOC))ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28+/m1/s1 WIGKZVISOMPZRU-QFOURGAPSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12 CO;CO[C@@H](C)OC;cO[C@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID017102 CID_14236709 Withacoagin withacoagin CID_14236709 ZINC000095919407 P6T7X0Q5M9 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=C[C@@][C@]6C)C=O)C=CC6)))))O)))))))))))))O)C InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1 UYRXFMXVVKNLDH-VHXUWDKCSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C4C=CC5CC=CC(=O)C5C4CCC23)O1 CC1=C(C)C(=O)OCC1;CC=CC;CC=CC(=O)C;CO IMPPAT3_PHYID017103 CHEMSPIDER_10333766 Withasomidienone withasomidienone|Withasomidienone OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)C=C[C@]%106C))))))))))))))))))C InChI=1S/C28H38O4/c1-16-13-25(32-26(31)21(16)15-29)17(2)22-7-8-23-20-6-5-18-14-19(30)9-11-27(18,3)24(20)10-12-28(22,23)4/h9,11,14,17,20,22-25,29H,5-8,10,12-13,15H2,1-4H3/t17-,20-,22+,23-,24-,25+,27-,28+/m0/s1 XMNAPEWXZUEFBD-RLTHKSDDSA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(C)CC4CCC23)C1 OC1CCC2C(CCC3C2CCC2C(CC4CCCC(O)O4)CCC23)C1 O=C1C=CC2C(=C1)CCC1C2CCC2C(CC3CC=CC(=O)O3)CCC21 CO;CC1=C(C)C(=O)OCC1;CC1=CC(=O)C=CC1 IMPPAT3_PHYID017104 CID_265237 Withaferin A withaniol|withaferin a|withaferin-a|4β,27-dihydroxy-1-oxo-5β,6β-epoxy-20R, 22R-witha-2,24-dienolide (withaferin A)|4β,27-dihydroxy-1-oxo-5β,6β-epoxy-20r, 22r-witha-2,24-dienolide (withaferin a)|Withaferin A CID_265237 CHEMBL517080 CHEBI:69120 ZINC000008234189 L6DO3QW4K5 SCHEMBL157208 MolPort-006-822-486 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))C InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 DBRXOUCRJQVYJQ-CKNDUULBSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;C[C@H]1O[C@]1(C)C;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID017105 CID_129638842 Ergostene ergosta-5,25-diene-3β-24-diol (ergostene)|ergosta-5,25-diene-3β-24-diol (ergostene) CID_129638842 C[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C C[C@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1 UZBSAVZYILSDDH-ADGVWNIHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C=C(C)C IMPPAT3_PHYID017106 CID_129726655 Dihydroxystigmasterol dihydroxystigmasterol CID_129726655 CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(O)(O)C[C@H](C2)O)C CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CO)O)C[C@H]C6)O)))))))))))))))))C InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-29(31,32)28(21,6)26(23)14-15-27(24,25)5/h8-10,18-20,22-26,30-32H,7,11-17H2,1-6H3/b9-8+/t19-,20+,22+,23+,24-,25+,26+,27-,28+/m1/s1 BULFROTWHBIMEN-GULPECOTSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 C/C=C/C;CC=C(C)C;CC(O)(O)C;CO IMPPAT3_PHYID017107 CID_21679027 Withanone withanone|5α,17α-dihydroxy-1-oxo-6α,7α-epoxy-22r-witha-2,24-dienolide (withanone)|5α,17α-dihydroxy-1-oxo-6α,7α-epoxy-22r-witha-2,24-dienolide (withanone)|Withanone CID_21679027 CHEMBL516703 ZINC000042876996 GY036XA633 SCHEMBL2234025 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 FAZIYUIDUNHZRG-PCTWTJKKSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID017108 CID_11294368 withanolide A withanolide a|withanolides a CID_11294368 CHEMBL445041 CHEBI:175683 ZINC000044306907 V903234S8G MolPort-044-561-115 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))O)C InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 DXWHOKCXBGLTMQ-SFQAJKIESA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID017109 CID_122130677 Hydrocortisone sodium succinate hydrocortisone sodium succinate CID_122130677 OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C1(C)C[C@H](O)C1C2CCC2=CC(=O)CCC12C.[Na] OC=O)CCC=O)OCC=O)[C@@]O)CCCC5C)C[C@H]O)CC6CCC=CC=O)CCC%106C.[Na] InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/t16?,17?,18-,22?,23?,24?,25-;/m0./s1 LGKJVUKNTHOZJH-QNHJWQTFSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)O;[Na];COC(C)=O;CC(C)=O;CO;CC(=O)C=C(C)C IMPPAT3_PHYID017110 CID_12306778 Anahygrine anahygrine|anahygrine CID_12306778 O=C(CC1CCCN1C)CC1CCCCN1 O=CCCCCCN5C)))))))CCCCCCN6 InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3 FONWOVFPQFNSTJ-UHFFFAOYSA-N CC(CC1CCCCC1)CC1CCCC1 OC(CC1CCCCN1)CC1CCCN1 O=C(CC1CCCCN1)CC1CCCN1 CC(C)=O;CNC;CN(C)C IMPPAT3_PHYID017111 CID_15411208 2,3-Dihydrowithaferin A 2-3-dihydrowithaferin|2,3-dihydrowithaferin a|2,3-dihydrowithaferin A|dihydrowithaferin a CID_15411208 CHEMBL1934585 CHEBI:69124 ZINC000073224218 SCHEMBL21164151 MolPort-046-509-030 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)CC[C@@H]3O)O2)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)CC[C@@H]6O))))))O3)))))))))))))C InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 YRXCLNDPESBJHL-CKNDUULBSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CCCC(=O)C24)O1 CO;C[C@H]1O[C@]1(C)C;CC1=C(C)C(=O)OCC1;CC(=O)C IMPPAT3_PHYID017112 CID_442877 Withasomnine withasomnine|Withasomnine CID_442877 CHEBI:10042 c1ccc(cc1)c1cnn2c1CCC2 cccccc6))ccnnc5CCC5 InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2 FOJCJLSJZFQCID-UHFFFAOYSA-N C1CCC(C2CCC3CCCC32)CC1 C1CCC(C2CNN3CCCC23)CC1 c1ccc(-c2cnn3c2CCC3)cc1 cnn(c)C IMPPAT3_PHYID017113 CID_21679023 Withanolide G withanolide g|14α,20-dihydroxy-1-oxo-20r,22r-witha-2,5,24-trienolide (withanolide g)|14α,20-dihydroxy-1-oxo-20r,22r-witha-2,5,24-trienolide (withanolide g)|Withanolide G|withanolides g CID_21679023 CHEMBL2333678 ZINC000095592671 SCHEMBL2230272 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,19-21,23,31-32H,7,10-15H2,1-5H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1 ZRJOVYPUBHQEES-HZRISEJCSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C;CO IMPPAT3_PHYID017114 CHEMSPIDER_10295000 Withanolide H Withanolide H OCC1=C(C)C[C@@H](OC1=O)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C OCC=CC)C[C@@H]OC6=O)))[C@@][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C InChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29,32-33H,6,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1 SZVJDQSFFAIGDR-HZRISEJCSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017115 CHEMSPIDER_10294999 Withanolide I Withanolide I CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)CC=C2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)CC=C6)))))))))))))O)))))O)C InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6-7,9,19-21,23,31-32H,8,10-15H2,1-5H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1 LEVWMALVAZUERI-HZRISEJCSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)CC=CC4=CCC23)O1 CC1=C(C)C(=O)OCC1;CC=CC(=CC)C;CC(=O)C;CO IMPPAT3_PHYID017116 CID_21679022 Withanolide J withanolide j|14α,17α,20-tihydroxy-1-oxo-20s,22r-witha-2,5,24-trienolide (withanolide j)|14α,17α,20-tihydroxy-1-oxo-20s,22r-witha-2,5,24-trienolide (withanolide j)|Withanolide J|withanolides j CID_21679022 ZINC000138669011 SCHEMBL2233110 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28+/m0/s1 GQHHHBATDOXAEP-WEJNEFSASA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017117 CHEMSPIDER_10294998 Withanolide K Withanolide K CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)CC=C2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)CC=C6)))))))))))))O)))))O)C InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31-33H,8,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28+/m0/s1 HYSIDFWCYWFQMQ-WEJNEFSASA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)CC=CC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=CC)C;CC(=O)C IMPPAT3_PHYID017118 CID_301751 Withanolide E withanolide e|14α,17β,20αf-trihydroxy-1-oxo-5β,6β-epoxy-17s,20s, 22r-witha-2,24-dienolide (withanolide e)|14α,17β,20αf-trihydroxy-1-oxo-5β,6β-epoxy-17s,20s, 22r-witha-2,24-dienolide (withanolide e)|Withanolide E|withanolides e CID_301751 CHEMBL1097107 ZINC000005202146 SCHEMBL2231888 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3)))))))))O)))))O)C InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1 RUVPNJSJTWTANE-LFCBYZEKSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID017119 CID_44562999 (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one withanolide f|14α,17,20-trihydroxy-1-oxo-17s,20s,22r-witha-2,5,24-trienolide(withanolide f)|14α,17,20-trihydroxy-1-oxo-17s,20s,22r-witha-2,5,24-trienolide(withanolide f)|Withanolide F|withanolides f CID_44562999 CHEMBL488913 ZINC000040421954 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1 GQHHHBATDOXAEP-MEZCUPPISA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017120 CID_179575 Withanolide L 17α,20-dihydroxy-1-oxo-20S,22R-witha-2,5,14,24-tetraenolide (withanolide L)|Withanolide L|withanolides l CID_179575 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC=C2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC=C[C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))O)C InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6,8-9,12,19,21,23,31-32H,7,10-11,13-15H2,1-5H3/t19-,21-,23+,25-,26-,27-,28+/m0/s1 KVOUREBSNXETJF-UUKUVDNFSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CC=C3C2CCC2C3CC=C3CC=CC(=O)C32)O1 CC1=C(C)C(=O)OCC1;CO;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017121 CID_25090669 Withanolide M withanolide m|17α,20-dihydroxy-1-oxo-14α15α-epoxy-20s,22r-witha-2,5,24-trienolide (withanolide m)|17α,20-dihydroxy-1-oxo-14α15α-epoxy-20s,22r-witha-2,5,24-trienolide (withanolide m)|Withanolide M|withanolides m CID_25090669 ZINC000137542724 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)C[C@H]2[C@@]3([C@]1(C)CC[C@H]1[C@H]3CC=C3[C@]1(C)C(=O)C=CC3)O2)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)C[C@H][C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O3)))))O)C InChI=1S/C28H36O6/c1-15-13-21(33-23(30)16(15)2)26(5,31)27(32)14-22-28(34-22)19-10-9-17-7-6-8-20(29)25(17,4)18(19)11-12-24(27,28)3/h6,8-9,18-19,21-22,31-32H,7,10-14H2,1-5H3/t18-,19+,21+,22-,24+,25-,26-,27+,28-/m0/s1 QVPVAUAXVYYQTQ-XDLKSZKHSA-N CC1CCCC(CC2CC3CC34C2CCC2C3C(C)CCCC3CCC24)C1 OC1CCCC(CC2CC3OC34C2CCC2C3C(O)CCCC3CCC24)O1 O=C1C=CCC(CC2CC3OC34C2CCC2C3C(=O)C=CCC3=CCC24)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@]1(C)C;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017122 CID_21679034 Withanolide P withanolide p|14α-,17- dihydroxy-1-oxo-17r,20r,22r-witha-2,5,24-trienolide (withanolide p)|14α-,17- dihydroxy-1-oxo-17r,20r,22r-witha-2,5,24-trienolide (withanolide p)|Withanolide P|withanolides p CID_21679034 ZINC000138669497 SCHEMBL2233840 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))C InChI=1S/C28H38O5/c1-16-15-22(33-24(30)17(16)2)18(3)27(31)13-14-28(32)21-10-9-19-7-6-8-23(29)26(19,5)20(21)11-12-25(27,28)4/h6,8-9,18,20-22,31-32H,7,10-15H2,1-5H3/t18-,20+,21-,22-,25-,26+,27-,28-/m1/s1 KVGZFVWPWRXZRC-FBZUMMEJSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CC1=C(C)C(=O)OCC1;CO;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017123 CID_189586 Sitoindoside IX sitoindoside ix|Sitoindoside IX|sitoindoside 9 CID_189586 CHEMBL1934467 CHEBI:69119 ZINC000082190806 OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 WKCJIGSUKSPCKI-WNXUODGFSA-N CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1 OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13 O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1 CO;CO[C@@H](C)OC;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID017124 CID_189702 4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside sitoindoside x|Sitoindoside X|sitoindoside x CID_189702 CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2=C(C)CC(OC2=O)C(C2CCC3C2(C)CCC2C3CC3C4(C2(C)C(=O)C=CC4O)O3)C)C(C(C1O)O)O CCCCCCCCCCCCCCCC=O)OCCOCOCC=CC)CCOC6=O)))CCCCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O3)))))))))))))C))))))))CCC6O))O))O InChI=1S/C50H78O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(53)58-29-38-43(54)44(55)45(56)47(61-38)59-28-33-30(2)26-37(60-46(33)57)31(3)34-20-21-35-32-27-41-50(62-41)40(52)23-22-39(51)49(50,5)36(32)24-25-48(34,35)4/h22-23,31-32,34-38,40-41,43-45,47,52,54-56H,6-21,24-29H2,1-5H3 AGNOSYRBHQJIEE-UHFFFAOYSA-N CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1 OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13 O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1 COC(C)=O;COC(OC)C;CC1=C(C)C(=O)OCC1;CC1OC1(C)C;CC=CC(=O)C;CO IMPPAT3_PHYID017125 CID_44249449 Sominone sominone|Sominone|1α,3β,27-trihydroxy-22r-with a-5,24-dienolide (sominone)|1α,3β,27-trihydroxy-22r-with a-5,24-dienolide (sominone) CID_44249449 CHEMBL3234470 SCHEMBL13429030 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)[C@@H](O)C[C@@H](C2)O)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)[C@@H]O)C[C@@H]C6)O)))))))))))))))))C InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3/t16-,18+,19-,21+,22-,23-,24+,25-,27+,28-/m0/s1 FYYIHVSEGVWNCF-RMDUJBCISA-N CC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCCCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C IMPPAT3_PHYID017126 CID_101559583 Withanolide C withanolide c|5α-chloro- 6β,14β,17β, 20αf-tetrahydroxy-1-oxo-22r-witha-2,24-dienolide (withanolide c)|Withanolide C|withanolides c CID_101559583 ZINC000238734344 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)Cl)O)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)C=CC6)))))Cl))O))))))))O)))))O)C InChI=1S/C28H39ClO7/c1-15-13-21(36-22(32)16(15)2)25(5,33)28(35)12-11-27(34)18-14-20(31)26(29)9-6-7-19(30)24(26,4)17(18)8-10-23(27,28)3/h6-7,17-18,20-21,31,33-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26-,27+,28-/m0/s1 JEJZNYLQNCIUEG-DEMKYSCBSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C;CCl IMPPAT3_PHYID017127 CID_23266161 17alpha-hydroxywithanolide D 17 alpha-hydroxywithanolide d|17-hydroxywithanolide-d|17-alpha-hydroxywithanolide d|17-alpha-hydroxywithanolide CID_23266161 CHEBI:66329 ZINC000096085561 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,24-,25-,26-,27+,28+/m0/s1 JVEUOKCSZLCPOI-IBELMYMKSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 C[C@H]1O[C@]1(C)C;CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID017128 CID_23266158 27-Deoxy-14-hydroxywithaferin A 27 deoxy-14-hydroxy-withaferin a|27-deoxy-14alpha-hydroxywithaferin a CID_23266158 ZINC000138185095 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))O)))))C InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)17-9-11-27(32)19-13-23-28(34-23)22(30)7-6-21(29)26(28,5)18(19)8-10-25(17,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18-,19+,20+,22-,23+,25+,26-,27+,28+/m0/s1 YURBIBLJWFNTOF-USUBRSKBSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID017129 CID_23266155 27-Deoxywithaferin A 27-deoxywithaferin|27-deoxywithaferin a CID_23266155 CHEMBL2047410 ZINC000084738986 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C CC=CC)C=O)O[C@H]C6)[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))C InChI=1S/C28H38O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h8-9,16-21,23-24,30H,6-7,10-13H2,1-5H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 HBFRBCZKKTVLPR-NSYRIIBJSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CC1=C(C)C(=O)OCC1;C[C@H]1O[C@]1(C)C;CC=CC(=O)C;CO IMPPAT3_PHYID017130 CID_23266147 Withanolide N withanolide n|17α,27-dihydroxy-1-oxo-20R,22R-witha-2,5,14,24-tetraenolide (withanolide N) CID_23266147 SCHEMBL2231874 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@@]1(O)CC=C2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@@]O)CC=C[C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C InChI=1S/C28H36O5/c1-16-14-23(33-25(31)20(16)15-29)17(2)28(32)13-11-21-19-9-8-18-6-5-7-24(30)27(18,4)22(19)10-12-26(21,28)3/h5,7-8,11,17,19,22-23,29,32H,6,9-10,12-15H2,1-4H3/t17-,19+,22+,23-,26+,27+,28+/m1/s1 FIQAJJNJIBXRNB-ALUBXIJSSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CC=C3C2CCC2C3CC=C3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017131 CID_23266146 Withanolide O withanolide o|14β,17α-dihydroxy-1-oxo-20R,22R-witha-2,5,8(14)-tetraenolide (withanolide O) CID_23266146 ZINC000255250624 SCHEMBL2231855 CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@@]1(O)CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)C(=O)C=C[C@@H](C1=CC3)O)C CC=CC)C=O)O[C@H]C6)[C@H][C@@]O)CCC=C[C@H]CC[C@]96C))))[C@@]C)C=O)C=C[C@@H]C6=CC%10)))O))))))))))))C InChI=1S/C28H36O5/c1-15-14-23(33-25(31)16(15)2)17(3)28(32)13-11-19-18-6-7-21-22(29)8-9-24(30)27(21,5)20(18)10-12-26(19,28)4/h7-9,17,20,22-23,29,32H,6,10-14H2,1-5H3/t17-,20+,22+,23-,26+,27-,28+/m1/s1 OBDQWQCFPJHUIL-GWNFNWAFSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3=C4CC=C5CC=CC(=O)C5C4CCC32)O1 CC1=C(C)C(=O)OCC1;CO;CC(=C(C)C)C;CC=CC(=O)C;CC=C(C)C IMPPAT3_PHYID017132 CID_101281365 Withanolide Q withanolide q|17α,23,27-trihydroxy-1-oxo-22s,23r-witha-2,5,24-trienolide (withanolide q)|17α,23,27-trihydroxy-1-oxo-22s,23r-witha-2,5,24-trienolide (withanolide q) CID_101281365 OCC1=C(C)[C@@H]([C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)C)O OCC=CC)[C@@H][C@@H]OC6=O)))[C@H][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C)))O InChI=1S/C28H38O6/c1-15-19(14-29)25(32)34-24(23(15)31)16(2)28(33)13-11-20-18-9-8-17-6-5-7-22(30)27(17,4)21(18)10-12-26(20,28)3/h5,7-8,16,18,20-21,23-24,29,31,33H,6,9-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,26+,27+,28+/m1/s1 RCYHJRHAKWAKRC-UIRUAFKDSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 CO;CC1=C(C)C(=O)OCC1;CC=C(C)C;CC=CC(=O)C IMPPAT3_PHYID017133 CID_101281364 Withanolide R withanolide r|15α,23-dihydroxy-1-oxo- 6α,7α-epoxy-22s,23r-witha-2,24-dienolide (withanolide r)|15α,23-dihydroxy-1-oxo- 6α,7α-epoxy-22s,23r-witha-2,24-dienolide (withanolide r) CID_101281364 O=C1O[C@H]([C@H](C(=C1C)C)O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C O=CO[C@H][C@H]C=C6C))C))O))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-13-14(2)25(31)34-22(21(13)30)15(3)16-8-9-17-20-18(10-12-26(16,17)4)27(5)19(29)7-6-11-28(27,32)24-23(20)33-24/h6-7,15-18,20-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,20-,21-,22-,23-,24-,26+,27-,28-/m0/s1 ITDTXRUOLXQNAY-PBJKSOEVSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CC1=C(C)C(=O)OCC1;CO;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID017134 CID_23266167 24,25-dihydrowithanolide D 2-3-dihydrowithanolide CID_23266167 CHEMBL517790 ZINC000042875822 C[C@@H]1[C@@H](C)C[C@@H](OC1=O)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C C[C@@H][C@@H]C)C[C@@H]OC6=O)))[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,14-19,21-23,30,32H,6-7,10-13H2,1-5H3/t14-,15+,16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 OGABYGZTMRAASL-UWCCFGPMSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1CCCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;COC(=O)C;C[C@H]1O[C@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID017135 CID_443143 (-)-Anaferine (-)-anaferine CID_443143 CHEBI:75 ZINC000000896067 O=C(C[C@H]1CCCCN1)C[C@H]1CCCCN1 O=CC[C@H]CCCCN6)))))))C[C@H]CCCCN6 InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1 JFMCQBGTUJUOAB-VXGBXAGGSA-N CC(CC1CCCCC1)CC1CCCCC1 OC(CC1CCCCN1)CC1CCCCN1 O=C(CC1CCCCN1)CC1CCCCN1 CC(C)=O;CNC IMPPAT3_PHYID017136 CID_5283652 24-methylcholesta-5,23E-dien-3beta-ol 24-methylcholesta-5,24-dien-3beta-ol CID_5283652 CHEBI:172990 ZINC000005452569 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C/C=C(/C(C)C)\C)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C/C=C/CC)C))\C))))C))))))C))))))))C6))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 CRJHBQFJDHZHGO-UCIYQNSHSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C;C/C=C(/C)C IMPPAT3_PHYID017137 CID_6428670 24-Methyl-5-alpha-cholesta-8,24(28)-dien-3-beta-ol 24-ethylcholesta-5-(z)-24(28)-dien-3-beta-ol CID_6428670 O[C@H]1CCC2([C@H](C1)CCC1=C2CCC2(C1CCC2C(CCC(=C)C(C)C)C)C)C O[C@H]CCC[C@H]C6)CCC=C6CCCC6CCC5CCCC=C)CC)C)))))C))))))C)))))))))C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20?,21-,22-,24?,25?,27?,28?/m0/s1 SLQKYSPHBZMASJ-XFRXUZBSSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C3=C(CCC2C1)C1CCCC1CC3 CO;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID017138 CID_70684083 2,3-Didehydrosomnifericin 2,3-dehydrosomnifericin CID_70684083 CHEMBL2047416 MolPort-046-790-373 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)O)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))O))))))))))))C InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1 MYGPMUHRIQQNSB-DAKZBPTQSA-N CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C IMPPAT3_PHYID017139 CID_16099532 Ashwagandhanolide ashwagandhanolide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nChI=1S/C56H78O12S/c1-27-21-41(67-49(63)33(27)25-57)29(3)35-9-11-37-31-23-47(55(65)45(61)15-13-43(59)53(55,7)39(31)17-19-51(35,37)5)69-48-24-32-38-12-10-36(30(4)42-22-28(2)34(26-58)50(64)68-42)52(38,6)20-18-40(32)54(8)44(60)14-16-46(62)56(48,54)66/h13-16,29-32,35-42,45-48,57-58,61-62,65-66H,9-12,17-26H2,1-8H3/t29-,30-,31-,32-,35+,36+,37-,38-,39-,40-,41+,42+,45-,46-,47-,48-,51+,52+,53-,54-,55+,56+/m0/s1 OCURLCGFNKYNMO-DHHZIUIOSA-N CC1CCCC(CC2CCC3C2CCC2C3CC(CC3CC4C5CCC(CC6CCCC(C)C6)C5CCC4C4C(C)CCCC34)C3CCCC(C)C32)C1 OC1CCCC(CC2CCC3C2CCC2C3CC(SC3CC4C5CCC(CC6CCCC(O)O6)C5CCC4C4C(O)CCCC34)C3CCCC(O)C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC(SC3CC4C5CCC(CC6CC=CC(=O)O6)C5CCC4C4C(=O)C=CCC34)C3CC=CC(=O)C32)O1 CO;CC1=C(C)C(=O)OCC1;CC=CC(=O)C;CSC IMPPAT3_PHYID017140 CID_10100411 Coagulin Q coagulin q CID_10100411 ZINC000255278002 OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@]([C@H]3CC(=C(C(=O)O3)C)C)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@][C@H]CC=CC=O)O6))C))C))))O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h6,19-29,31,35-39,41H,7-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1 WSFLPTOSTIDHOC-PUBYPCKASA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017141 CID_10100412 Physagulin-d physagulin d CID_10100412 CHEBI:176250 ZINC000095914363 9R2FX9KR0Y OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H]([C@H]3CC(=C(C(=O)O3)CO)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]CC=CC=O)O6))CO)))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1 KRHHFPJGGBLAAH-MYBCZMNMSA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017142 CID_57403080 Viscosalactone B viscosalactone b CID_57403080 CHEMBL1934584 CHEBI:69122 OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C[C@@H]([C@@H]3O)O)O2)C OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C[C@@H][C@@H]6O))O)))))O3)))))))))))))C InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1 WVMINIQLCDVTLH-IVFYTCICSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CCCC(=O)C24)O1 CO;C[C@H]1O[C@]1(C)C;CC1=C(C)C(=O)OCC1;CC(=O)C IMPPAT3_PHYID017143 CID_71312551 Withanoside IV withanoside iv CID_71312551 ZINC000169730738 156GUP486T SCHEMBL16365858 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@H](O)[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@@H]([C@H]4CC(=C(C(=O)O4)CO)C)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]CC=CC=O)O6))CO)))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1 VUQQGHSDHGOYRH-IFUSOADVSA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4=CCC23)O1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017144 CID_91827019 Withanoside VI withanoside vi CID_91827019 ZINC000255234858 25Q6Y8Y108 SCHEMBL16365857 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@H](O)[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@]([C@H]4CC(=C(C(=O)O4)C)C)(O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@][C@H]CC=CC=O)O6))C))C))))O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H62O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-34,36-37,41-48,50H,7-16H2,1-5H3/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1 MKCYAASFWFGIJK-BWBMWEGTSA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4=CCC23)O1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017145 CID_101168805 WithanosideVIII withanoside viiis CID_101168805 ZINC000255228618 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@H](O)[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@@H]([C@H]4CC(=C(C(=O)O4)CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]CC=CC=O)O6))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45+,46-/m0/s1 LTVACILKRHAGGE-VICWIDNBSA-N CC1CC(CC2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)CCC1CCC1CCCCC1 OC1OC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CCC1COC1CCCCO1 O=C1OC(CC2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4=CCC23)CC=C1COC1CCCCO1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017146 CID_101168807 Withanoside X withanoside x CID_101168807 ZINC000255226356 OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)[C@@H](O)C[C@@H](C3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)[C@@H]O)C[C@@H]C6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)16-51-37-34(48)32(46)30(44)27(14-41)54-37)18(2)23-7-8-24-21-6-5-19-12-20(52-38-35(49)33(47)31(45)28(15-42)55-38)13-29(43)40(19,4)25(21)9-10-39(23,24)3/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1 LIUXGMCZRMPQQZ-IFUSOADVSA-N CC1CC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CCC1CCC1CCCCC1 OC1OC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CCC1COC1CCCCO1 O=C1OC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)CC=C1COC1CCCCO1 CO;CO[C@@H](C)OC;CC1=C(C)C(=O)OCC1;CC=C(C)C IMPPAT3_PHYID017147 CID_10952344 Withanoside XI withanoside xis CID_10952344 ZINC000095919409 OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@]([C@H]3CC(=C(C(=O)O3)CO)C)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]C[C@H]O)[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@][C@H]CC=CC=O)O6))CO)))C))))O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H52O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-29,31,35-40,42H,6-15H2,1-4H3/t18-,19+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1 PPVGSQLWWLPFCH-MESVUKEDSA-N CC1CCCC(CC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)C1 OC1CCCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)O1 CO;CO[C@@H](C)OC;CC=C(C)C;CC1=C(C)C(=O)OCC1 IMPPAT3_PHYID017148 CID_15858981 (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one 27-hydroxy-withanolide b CID_15858981 OCC1=C(C)CC(OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C OCC=CC)CCOC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20?,22-,23-,24-,26+,27-,28-/m0/s1 AWVMHXZWAKRDGG-LOYXDDARSA-N CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 CO;CC1=C(C)C(=O)OCC1;C[C@@H]1O[C@@H]1C;CC=CC(=O)C IMPPAT3_PHYID017149 CID_21679024 17-Isowithanolide E 17-stereisomer (isowithanolide E) CID_21679024 ZINC000001996050 CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2)O)(O)C CC=CC)C=O)O[C@H]C6)[C@@][C@@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3)))))))))O)))))O)C InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28+/m0/s1 RUVPNJSJTWTANE-HBBBROHNSA-N CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 CO;CC1=C(C)C(=O)OCC1;C[C@H]1O[C@@]1(C)C;CC=CC(=O)C IMPPAT3_PHYID017150 CID_16130370 Isoschimawalin A isoschimawalin a CID_16130370 O=CC(C(C1C(O)COC(=O)c2c(-c3c(OC1=O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O O=CCCCCO)COC=O)cc-ccOC%11=O)))ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O InChI=1S/C55H34O35/c56-9-27(87-54(81)16-6-21(61)36(67)43(74)45(16)84-25-7-14-30-29-13(52(79)90-48(30)39(25)70)4-22(62)37(68)47(29)89-53(14)80)46(88-50(77)11-1-17(57)33(64)18(58)2-11)31-23(63)10-83-51(78)12-3-19(59)34(65)40(71)28(12)32-24(86-55(31)82)8-26(38(69)41(32)72)85-44-15(49(75)76)5-20(60)35(66)42(44)73/h1-9,23,27,31,46,57-74H,10H2,(H,75,76) QHUFBIOFLFOWEC-UHFFFAOYSA-N CC(CC(CCC(C)C1CCCCC1CC1CC2CC(C)C3CCCC4CC(C)C(C1)C2C43)C1CCCC(C)C2CCCCC2C2CCC(CC3CCCCC3)CC2CC1C)C1CCCCC1 OC(OC(COC(O)C1CCCCC1OC1CC2OC(O)C3CCCC4OC(O)C(C1)C2C43)C1CCOC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC2OC1O)C1CCCCC1 O=C(OC(COC(=O)c1ccccc1Oc1cc2oc(=O)c3cccc4oc(=O)c(c1)c2c43)C1CCOC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc2OC1=O)c1ccccc1 CC=O;CO;cC(=O)OC;cOC(=O)C;cOc;cO;cC(=O)O;c=O;coc IMPPAT3_PHYID017151 CID_16130421 Oenothein A oenothein a CID_16130421 O=C[C@@H]1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@@H](O)[C@@H](OC(=O)c4c(-c3c(c2O)O)c(O)c(c(c4)O)O)[C@@H]([C@@H](OC(=O)c2c(Oc3cc4C(=O)O[C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@H](O)COC(=O)c1c(-c4c(c3O)O)c(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]([C@H]([C@@H]1OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]1O)cc(c(c3O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)c(O)c(c(c2)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O=C[C@@H]OC=O)cccO)ccc6OcccC=O)OC[C@@H]O)[C@@H]OC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O)))))))[C@@H][C@@H]OC=O)ccOcccC=O)O[C@@H][C@@H]%32OC=O)cccO)ccc6)O))O))))))))[C@H]O)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)O[C@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))C=O)))))))))O))))))))))))))))cO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O InChI=1S/C102H72O66/c103-16-52(88(166-91(142)22-1-34(106)61(121)35(107)2-22)85-46(118)19-154-94(145)25-7-40(112)64(124)73(133)55(25)56-26(97(148)163-85)8-41(113)65(125)74(56)134)160-100(151)32-11-44(116)68(128)80(140)83(32)158-50-14-29-59(77(137)71(50)131)60-30-15-51(72(132)78(60)138)159-84-33(12-45(117)69(129)81(84)141)102(153)161-53(17-104)89(167-92(143)23-3-36(108)62(122)37(109)4-23)86-47(119)20-155-95(146)28-13-49(70(130)76(136)58(28)57-27(98(149)164-86)9-42(114)66(126)75(57)135)157-82-31(10-43(115)67(127)79(82)139)101(152)162-54(18-105)90(87(165-99(30)150)48(120)21-156-96(29)147)168-93(144)24-5-38(110)63(123)39(111)6-24/h1-18,46-48,52-54,85-90,106-141H,19-21H2/t46-,47-,48-,52+,53+,54+,85-,86-,87-,88-,89-,90-/m1/s1 BJKKYEKHHYWTQZ-BHGGTIJZSA-N CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCCC1CC(C)C3CC(CCC32)CC2CCCCC2C(C)CCC(CC(C)C2CCCCC2)C2CCCC(C)C3CC(CCC3C3CCCCC3C(C)C2)CC2CCCCC2C(C)CCC1CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OC(COC(O)C1CCCCC1OC1CCC2C(C1)C(O)OCCC1OC(O)C3CC(CCC32)OC2CCCCC2C(O)OCC(OC(O)C2CCCCC2)C2CCOC(O)C3CC(CCC3C3CCCCC3C(O)O2)OC2CCCCC2C(O)OCC1OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OC(COC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OCCC1OC(=O)c3cc(ccc3-2)Oc2ccccc2C(=O)OCC(OC(=O)c2ccccc2)C2CCOC(=O)c3cc(ccc3-c3ccccc3C(=O)O2)Oc2ccccc2C(=O)OCC1OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CC=O;cC(=O)OC;cO;cOc;CO IMPPAT3_PHYID017152 CID_16131173 Woodfruticosin woodfordin c CID_16131173 O=CC1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OCC4OC(C(OC(=O)c5c(Oc6cc7C(=O)OC(C1OC(=O)c1cc(O)c(c(c1)O)O)C(O)COC(=O)c1c(-c7c(c6O)O)c(O)c(c(c1)O)O)c(O)c(c(c5)O)O)C(C4OC(=O)c1c(-c3c(c2O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O=CCOC=O)cccO)ccc6OcccC=O)OCCOCCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O))))))))))))))))cO)ccc6)O))O)))))))CC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)118-61)12-37(52(96)56(43)100)115-60-24(10-34(86)50(94)58(60)102)74(111)122-65-64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75(65)123-68(105)18-5-29(81)46(90)30(82)6-18)15-113-70(107)21-11-36(114-59-23(73(110)116-38)9-33(85)49(93)57(59)101)51(95)55(99)42(21)41-20(71(108)120-63)8-32(84)48(92)54(41)98/h1-13,35,38-39,61-65,75,77-102H,14-15H2 WDXFHUYTXOHJHZ-UHFFFAOYSA-N CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4CC4CCC5C(C4)C(C)CC1CCCC(C)C1CCCCC15)C(CC(C)C1CCCCC1)C2CC(C)C1CCCCC13)C1CCCCC1 OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4OC4CCC5C(C4)C(O)OC1CCOC(O)C1CCCCC15)C(OC(O)C1CCCCC1)C2OC(O)C1CCCCC13)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4Oc4ccc5c(c4)C(=O)OC1CCOC(=O)c1ccccc1-5)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1-3)c1ccccc1 CC=O;cC(=O)OC;cO;cOc;cC(=O)OC(C)OC;CO IMPPAT3_PHYID017153 CID_16131182 Woodfordin D woodfordin d CID_16131182 O=CC1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OCC4OC(C(OC(=O)c5c(Oc6cc7C(=O)OC(C1OC(=O)c1cc(O)c(c(c1)O)O)C(O)COC(=O)c1c(-c7c(c6O)O)c(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)OC(C(C1OC(=O)c6cc(O)c(c(c6-c6c(C(=O)OCC1O)cc(c(c6O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)c(O)c(c(c5)O)O)C(C4OC(=O)c1c(-c3c(c2O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O=CCOC=O)cccO)ccc6OcccC=O)OCCOCCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)OCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))C=O)))))))))O))))))))))))))))cO)ccc6)O))O)))))))CC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O InChI=1S/C109H76O70/c110-18-55(91(174-96(150)23-1-36(112)64(128)37(113)2-23)89-50(126)20-163-100(154)27-9-44(120)68(132)77(141)58(27)59-28(103(157)172-89)10-45(121)69(133)78(59)142)169-106(160)33-12-47(123)71(135)83(147)86(33)166-52-15-30-62(81(145)75(52)139)63-32-17-54(76(140)82(63)146)168-88-35(14-49(125)73(137)85(88)149)108(162)178-95-94(177-98(152)25-5-40(116)66(130)41(117)6-25)93-57(171-109(95)179-99(153)26-7-42(118)67(131)43(119)8-26)22-165-102(156)31-16-53(74(138)80(144)61(31)60-29(104(158)176-93)11-46(122)70(134)79(60)143)167-87-34(13-48(124)72(136)84(87)148)107(161)170-56(19-111)92(90(173-105(32)159)51(127)21-164-101(30)155)175-97(151)24-3-38(114)65(129)39(115)4-24/h1-19,50-51,55-57,89-95,109,112-149H,20-22H2 WBSYRVANNCZWSX-UHFFFAOYSA-N CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCCC1CC(C)C3CC(CCC32)CC2CCCCC2C(C)CC2C(CC(C)C3CCCCC3)CC3CCC(C)C4CC(CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2)CC2CCCCC2C(C)CCC1CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)C1CCCCC1 OC(OC(COC(O)C1CCCCC1OC1CCC2C(C1)C(O)OCCC1OC(O)C3CC(CCC32)OC2CCCCC2C(O)OC2C(OC(O)C3CCCCC3)OC3COC(O)C4CC(CCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2)OC2CCCCC2C(O)OCC1OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 O=C(OC(COC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OCCC1OC(=O)c3cc(ccc3-2)Oc2ccccc2C(=O)OC2C(OC(=O)c3ccccc3)OC3COC(=O)c4cc(ccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2)Oc2ccccc2C(=O)OCC1OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 CC=O;cC(=O)OC;cO;cOc;cC(=O)OC(C)OC;CO IMPPAT3_PHYID017154 CID_16130412 Woodfordin I woodfordin i CID_16130412 O=CC1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OCC(O)C(OC(=O)c4c(-c3c(c2O)O)c(O)c(c(c4)O)O)C(C(OC(=O)c2c(Oc3cc4C(=O)OC(C1OC(=O)c1cc(O)c(c(c1)O)O)C(O)COC(=O)c1c(-c4c(c3O)O)c(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O)c(O)c(c(c2)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O=CCOC=O)cccO)ccc6OcccC=O)OCCO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O)))))))CCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))))))))))cO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O InChI=1S/C75H52O49/c76-12-38-65(123-68(106)16-1-25(78)44(88)26(79)2-16)63-33(86)14-114-70(108)19-10-36(51(95)54(98)41(19)40-18(72(110)121-63)5-29(82)46(90)53(40)97)117-61-23(7-31(84)48(92)58(61)102)74(112)120-39(13-77)66(124-69(107)17-3-27(80)45(89)28(81)4-17)64-34(87)15-115-71(109)20-9-35(116-60-22(67(104)105)6-30(83)47(91)57(60)101)50(94)55(99)42(20)43-21(73(111)122-64)11-37(52(96)56(43)100)118-62-24(75(113)119-38)8-32(85)49(93)59(62)103/h1-13,33-34,38-39,63-66,78-103H,14-15H2,(H,104,105) MNGUZAPPIPZQQR-UHFFFAOYSA-N CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CC(CCCC(C)C2CC(CC4CCCCC4)CCC23)C(CC(C)C2CCCCC2)CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCCC1CC(C)C1CCCCC13)C1CCCCC1 OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OC(CCOC(O)C2CC(OC4CCCCC4)CCC23)C(OC(O)C2CCCCC2)COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCCC1OC(O)C1CCCCC13)C1CCCCC1 O=C(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OC(CCOC(=O)c2cc(Oc4ccccc4)ccc2-3)C(OC(=O)c2ccccc2)COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCCC1OC(=O)c1ccccc1-3)c1ccccc1 CC=O;cC(=O)OC;cO;cOc;CO;cC(=O)O IMPPAT3_PHYID017155 CID_16130308 Woodfordin A woodfordin a|woodfordins a CID_16130308 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)72(110)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(120-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-67(105)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1 HUDRVRFMJDNTKX-GBDOURBHSA-N CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C2CC(C)C2CCCCC23)C(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OCC1CC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)C(OC(O)C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)C(OC(=O)c2ccccc2)O1)c1ccccc1 CO;cC(=O)OC;cO;cC(=O)O[C@@H](C)OC;cOc IMPPAT3_PHYID017156 CID_16130309 Woodfordin B woodfordin b|woodfordins b CID_16130309 O=CC(C(C1OC(=O)c2cc(-c3c(C(=O)OCC1O)cc(c(c3O)O)O)c(c(c2O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OCC3OC(OC(=O)c4cc(O)c(c(c4)O)O)C(C(C3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O O=CCCCOC=O)ccc-ccC=O)OCC%12O)))))cccc6O))O))O)))))ccc6O))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O InChI=1S/C75H54O48/c76-14-40(62(119-66(104)17-1-27(77)47(91)28(78)2-17)61-38(88)15-113-70(108)22-10-35(85)51(95)55(99)42(22)21-9-25(73(111)118-61)46(90)58(102)45(21)89)116-74(112)26-12-37(87)53(97)59(103)60(26)115-39-13-24-44(57(101)54(39)98)43-23(11-36(86)52(96)56(43)100)72(110)120-63-41(16-114-71(24)109)117-75(123-69(107)20-7-33(83)50(94)34(84)8-20)65(122-68(106)19-5-31(81)49(93)32(82)6-19)64(63)121-67(105)18-3-29(79)48(92)30(80)4-18/h1-14,38,40-41,61-65,75,77-103H,15-16H2 PWJROHFKBLXARN-UHFFFAOYSA-N CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCC1CC(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C1CC(C)C1CCCCC12)C1CCCC(C)C2CCCCC2C2CCCC(C2)C(C)C1)C1CCCCC1 OC1OC(C(COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)OC(O)C2CCCCC2)CCOC(O)C2CCCCC2C2CCCC1C2 O=C1OC(C(COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)OC(=O)c2ccccc2)CCOC(=O)c2ccccc2-c2cccc1c2 CC=O;cC(=O)OC;CO;cO;cOc;cC(=O)OC(C)OC IMPPAT3_PHYID017157 CID_14055723 Quercetin 3-O-(6 inverted exclamation mark inverted exclamation mark-galloyl)-|A-D-glucopyranoside "quercetin-3-o-(6""-galloyl)-beta-d-galactopyranoside|quercetin 3-o-(6''-galloyl)-β-d-galactopyranoside" CID_14055723 Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O OcccO)ccc6)occc6=O))OCOCCOC=O)cccO)ccc6)O))O))))))))CCC6O))O))O)))))))cccccc6)O))O InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2 FMQQLXJREAGPHS-UHFFFAOYSA-N CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)c1ccccc1 cO;CO;coc;c=O;cOC(C)OC;cC(=O)OC IMPPAT3_PHYID017158 CID_471120 Heterophylliin A heterophylliin a CID_471120 CHEBI:167703 SCHEMBL12824705 OC1C(OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2 NLDMNSXOCDLTTB-UHFFFAOYSA-N CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1)C1CCCCC1 OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1 O=C(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1 CO;cC(=O)OC(C)OC;cC(=O)OC;cO IMPPAT3_PHYID017159 CID_192694 Woodorien woodorien|Woodorien CID_192694 OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6O))))C=O)OC)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H18O9/c1-21-13(20)6-2-3-7(16)8(4-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1 PXDASGXIBCEXNH-YGEZULPYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCCO2)CC1 c1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;cO;cC(=O)OC IMPPAT3_PHYID017160 CID_129829646 Conessine dihydrate conessine dihydrate CID_129829646 CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C.O.O CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C.O.O InChI=1S/C24H40N2.2H2O/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5;;/h6,16,18-22H,7-15H2,1-5H3;2*1H2/t16-,18-,19+,20+,21-,22-,23-,24-;;/m0../s1 LUYINIQBUIGWIG-VEOCRSHVSA-N C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 CN(C)C;CC=C(C)C;O IMPPAT3_PHYID017161 CID_10422105 Benz[b]indeno[1,2-e]pyran-6,11-dione benz[b]indeno[1,2-e]pyran-6,11-dione|wrightiadione|Wrightiadione|wrightiadione (isoflavone) CID_10422105 CHEMBL3629616 O=C1c2ccccc2-c2c1oc1ccccc1c2=O O=Ccccccc6-cc9occcccc6c%10=O InChI=1S/C16H8O3/c17-14-11-7-3-4-8-12(11)19-16-13(14)9-5-1-2-6-10(9)15(16)18/h1-8H CXXCRLLJRGEAJV-UHFFFAOYSA-N CC1C2CCCCC2C2C(C)C3CCCCC3CC12 OC1C2CCCCC2C2C(O)C3CCCCC3OC12 O=C1c2ccccc2-c2c1oc1ccccc1c2=O cC(=O)c;coc;c=O IMPPAT3_PHYID017162 CAS_152135-66-5 Wrightial wrightial O=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C O=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C InChI=1S/C27H44O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h16,18-22,29H,6-15,17H2,1-5H3/t18-,19-,20+,21+,22+,24-,25+,26-,27+/m1/s1 GUPIXAPMSOUQDQ-IBGZVUSSSA-N C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 C1CC2CCC34CC35CCCCC5CCC4C2C1 CC=O;CO IMPPAT3_PHYID017163 CID_73348839 Pungiolide A pungiolide a CID_73348839 CHEMBL2380790 ZINC000096269584 CC(=O)/C=C/C1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@]12O[C@@H]2C[C@H]3[C@@H](C[C@@H]([C@]2(C=C1C(=O)C)O)C)OC(=O)C3=C CC=O)/C=C/C=CC[C@@H][C@H]C[C@H]7C)))OC=O)[C@@]5O[C@@H]C[C@H][C@@H]C[C@@H][C@]7C=C%11C=O)C))))O))C)))OC=O)C5=C InChI=1S/C29H34O8/c1-14-10-24-21(9-8-19(14)7-6-16(3)30)29(27(33)36-24)22(18(5)31)13-28(34)15(2)11-23-20(12-25(28)37-29)17(4)26(32)35-23/h6-8,13-15,20-21,23-25,34H,4,9-12H2,1-3,5H3/b7-6+/t14-,15+,20-,21-,23-,24+,25-,28+,29-/m1/s1 BGZGKGJBTWDZQU-PKNRYQKPSA-N CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCCCCC14 CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCCCCC14 C=C1C(=O)OC2CCC3C=CC4(OC3CC12)C(=O)OC1CCC=CCC14 CC=C(/C=C/C(C)=O)C;COC(=O)C;COC;CC(=O)C(=CC)C;CO;C=C1CCOC1=O IMPPAT3_PHYID017164 CID_5466839 Pungiolide B pungiolide b|Pungiolide B CID_5466839 CC(=O)/C=C\C12OC2CC2C(CC1C)OC(=O)C12OC2CC3C(CC(C2(C=C1C(=O)C)O)C)OC(=O)C3=C CC=O)/C=C\COC3CCCCC8C)))OC=O)C5OCCCCCCC7C=C%11C=O)C))))O))C)))OC=O)C5=C InChI=1S/C29H34O9/c1-13-8-21-18(16(4)25(32)35-21)10-23-27(13,34)12-20(17(5)31)29(38-23)19-11-24-28(37-24,7-6-15(3)30)14(2)9-22(19)36-26(29)33/h6-7,12-14,18-19,21-24,34H,4,8-11H2,1-3,5H3/b7-6- SWQFFFCGVOKUSC-SREVYHEPSA-N CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCC2CC2CC14 CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCC2OC2CC14 C=C1C(=O)OC2CCC3C=CC4(OC3CC12)C(=O)OC1CCC2OC2CC14 CC(=O)/C=C\C1(C)OC1C;COC(=O)C;COC;CC=C(C(C)=O)C;CO;C=C1CCOC1=O IMPPAT3_PHYID017165 CID_5281511 Xanthatin xanthatin|Xanthatin CID_5281511 CHEMBL404466 CHEBI:10058 ZINC000004098225 298X1N12LS MolPort-039-052-387 CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C CC=O)/C=C/C=CC[C@H][C@H]C[C@@H]7C)))OC=O)C5=C InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 RBRPTFMVULVGIC-ZTIIIDENSA-N CC1CC2CCCCCC2C1C CC1C(O)OC2CCCCCC21 C=C1C(=O)OC2CCC=CCC12 CC=C(/C=C/C(C)=O)C;C=C1CCOC1=O IMPPAT3_PHYID017166 CID_72861 9H-Xanthen-9-ol 9-hydroxyxanthene|xanthanol|Xanthanol CID_72861 ZINC000000058266 7131M69IKF SCHEMBL521775 MolPort-001-759-200 OC1c2ccccc2Oc2c1cccc2 OCcccccc6Occ%10cccc6 InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H JFRMYMMIJXLMBB-UHFFFAOYSA-N C1CCC2CC3CCCCC3CC2C1 C1CCC2OC3CCCCC3CC2C1 c1ccc2c(c1)Cc1ccccc1O2 CO;cOc IMPPAT3_PHYID017167 CID_160533 Xanthinin xanthinin CID_160533 CHEMBL1982362 CC(=O)CC(C1=CCC2C(CC1C)OC(=O)C2=C)OC(=O)C CC=O)CCC=CCCCCC7C)))OC=O)C5=C)))))))))OC=O)C InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3 DPSCQKGSAHTWSP-UHFFFAOYSA-N CC1CC2CCCCCC2C1C CC1C(O)OC2CCCCCC21 C=C1C(=O)OC2CCC=CCC12 CC(C)=O;CC=C(C)C;C=C1CCOC1=O;COC(C)=O IMPPAT3_PHYID017168 CID_100715 Solstitialin solstitialin CID_100715 OC[C@@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O OC[C@@]O)C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)[C@H]C5)O InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-13,16-17,19H,1-6H2/t9-,10+,11-,12-,13-,15-/m0/s1 LWOZDCFSMDBOSA-AQEIEYEASA-N CC1CC2CCC(C)C3CCC(C)C3C2C1 CC1CCC2CC(O)OC2C2C(C)CCC12 C=C1CCC2CC(=O)OC2C2C(=C)CCC12 CO;COC(=O)C;C=C(C)C IMPPAT3_PHYID017169 CID_11972501 [(2S,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate stizolicin CID_11972501 OC/C=C(/C(=O)O[C@H]1C/C(=C/CC[C@@]2([C@H](C3[C@@H]1C(=C)C(=O)O3)O2)C)/C)\CO OC/C=C/C=O)O[C@H]C/C=C/CC[C@@][C@H]C[C@@H]%10C=C)C=O)O5)))))O3))C)))))/C))))))\CO InChI=1S/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5+,13-6+/t14-,15+,16?,17-,20+/m0/s1 SUXRDYUTTDFKDJ-NAPXJFMXSA-N CC1CC2C3CC3CCCCCCC2C1C CC1C(O)OC2C1CCCCCCC1OC12 C=C1C(=O)OC2C1CCC=CCCC1OC12 CO;C/C=C(\C)C(=O)OC;C/C=C(\C)C;C[C@@H]1O[C@]1(C)C;C=C1CCOC1=O IMPPAT3_PHYID017170 CID_5977 Chlorobutanol chlorobutanol CID_5977 CHEMBL1439973 CHEBI:134813 ZINC000001482005 HM4YQM8WRC SCHEMBL1040 MolPort-001-784-250 CC(C(Cl)(Cl)Cl)(O)C CCCCl)Cl)Cl))O)C InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 OSASVXMJTNOKOY-UHFFFAOYSA-N CCl;CO IMPPAT3_PHYID017171 CID_102004836 (1R,7S,9R,10S,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid carboxyatractyloside CID_102004836 OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)C3[C@@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))C[C@@]C6)C)[C@@H]CC[C@H]C[C@@]6CC%10))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6OS=O)=O)O))))OS=O)=O)O))))OC=O)CCC)C InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20?,22+,23-,24+,25-,26+,29+,30+/m0/s1 AQFATIOBERWBDY-SRIINCLRSA-N CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3 CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 CO;CO[C@@H](C)OC;CC(=O)O;C=C(C)C;COS(=O)(=O)O;CC(=O)OC IMPPAT3_PHYID017172 CID_286755 Ivalbin ivalbin CID_286755 CHEMBL1978414 CC(CC(C1=CCC2C(CC1C)OC(=O)C2=C)O)O CCCCC=CCCCCC7C)))OC=O)C5=C)))))))))O)))O InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3 TVKYSIIBPQZNFW-UHFFFAOYSA-N CC1CC2CCCCCC2C1C CC1C(O)OC2CCCCCC21 C=C1C(=O)OC2CCC=CCC12 CC=C(C)C;C=C1CCOC1=O;CO IMPPAT3_PHYID017173 CID_14191322 Xanthanodiene xanthanodiene|Xanthanodiene CID_14191322 ZINC000142864160 SCHEMBL14947797 O=C1O[C@H]2[C@@H](C1=C)C[C@]1(C(=CCC[C@@H]1C)C2)C O=CO[C@H][C@@H]C5=C))C[C@]C=CCC[C@@H]6C)))))C6))C InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13+,15+/m0/s1 JCQHNWRLZMISTB-XRFFLINXSA-N CC1CC2CC3CCCCC3CC2C1C CC1C(O)OC2CC3CCCCC3CC21 C=C1C(=O)OC2CC3=CCCCC3CC12 C=C1CCOC1=O;CC=C(C)C IMPPAT3_PHYID017174 CID_441834 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol strumasterol CID_441834 CC[C@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-FBZNIEFRSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC=CC;CC=C(C)C;CO IMPPAT3_PHYID017175 CID_10190081 1,3,5-Tricaffeoylquinic acid 1,3,5-tri-o-caffeoylquinic acid CID_10190081 O=C(O[C@@H]1CC(OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O O=CO[C@@H]CCOC=O)/C=C/cccccc6)O))O)))))))))C[C@H]C6O))OC=O)/C=C/cccccc6)O))O)))))))))))C=O)O))))))/C=C/cccccc6)O))O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1 MSKVJEAKVWAQTA-JFPZSYFPSA-N CC(CCC1CCCCC1)CC1CC(CC(C)CCC2CCCCC2)CC(CC(C)CCC2CCCCC2)C1 OC(CCC1CCCCC1)OC1CC(OC(O)CCC2CCCCC2)CC(OC(O)CCC2CCCCC2)C1 O=C(C=Cc1ccccc1)OC1CC(OC(=O)C=Cc2ccccc2)CC(OC(=O)C=Cc2ccccc2)C1 c/C=C/C(=O)OC;cO;CO;CC(=O)O IMPPAT3_PHYID017176 CID_15233950 6-Hydroxygalangin tetrahydroxyflavone CID_15233950 SCHEMBL157972 Oc1cc2oc(c3ccccc3)c(c(=O)c2c(c1O)O)O Occcoccccccc6))))))cc=O)c6cc%10O))O))))O InChI=1S/C15H10O6/c16-8-6-9-10(12(18)11(8)17)13(19)14(20)15(21-9)7-4-2-1-3-5-7/h1-6,16-18,20H SDILYIBSLKZODH-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID017177 CHEMSPIDER_28424409 4-Oxo-bedfordia acid 4-oxo-bedfordia acid CC(=O)CCC1=CC[C@@H](CC[C@@H]1C)C(=C)C(=O)O CC=O)CCC=CC[C@@H]CC[C@@H]7C))))C=C)C=O)O InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1 NIQIMYXBAQAIAT-IINYFYTJSA-N C1CCCCCC1 C1CCCCCC1 C1=CCCCCC1 CC(C)=O;CC=C(C)C;C=C(C)C(=O)O IMPPAT3_PHYID017178 CID_126843179 ED-71; Edirol c30h50o5 CID_126843179 ZINC000059201374 OCCCO[C@@H]1[C@H](O)C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]1O OCCCO[C@@H][C@H]O)C/C=C\C=C\CCC[C@][C@H]\6CC[C@@H]5[C@@H]CCCCO)C)C)))))C))))))C))))))))/C=C)[C@H]6O InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11-,23-12+/t20-,24-,25+,26-,27-,28-,30-/m1/s1 FZEXGDDBXLBRTD-CXDXTUCNSA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 CO;C=C(C)/C(=C/C=C(/C)C)C;COC IMPPAT3_PHYID017179 CID_9806957 (2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol c28h48o2 CID_9806957 ZINC000005921400 SCHEMBL16382049 MolPort-005-909-586 C[C@@H](CCC[C@@H]1CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C C[C@@H]CCC[C@@H]CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@@H]CCCCC)C)))))C InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-26-24(7)27(29)22(5)23(6)28(26)30-25/h19-21,25,29H,8-18H2,1-7H3/t20-,21-,25-/m1/s1 WCLCXQXLAQYYQC-DNRQZRRGSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID017180 CID_71438929 Dolabriproanthocyanidin dolabriproanthocyanidin CID_71438929 Oc1ccc2c(c1)OC(C(C2c1c(O)ccc2c1OC(c1cc(O)c(c(c1)O)O)C(C2c1c(O)cc(c2c1OC(C(C2)O)c1ccc(c(c1)O)O)O)O)O)c1cc(O)c(c(c1)O)O Occcccc6)OCCC6ccO)cccc6OCcccO)ccc6)O))O)))))CC6ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))O)))))))))))O))cccO)ccc6)O))O InChI=1S/C45H38O18/c46-18-2-3-19-32(12-18)61-42(16-8-27(52)37(57)28(53)9-16)39(59)33(19)35-23(48)6-4-20-34(40(60)43(63-44(20)35)17-10-29(54)38(58)30(55)11-17)36-26(51)14-24(49)21-13-31(56)41(62-45(21)36)15-1-5-22(47)25(50)7-15/h1-12,14,31,33-34,39-43,46-60H,13H2 RKJVANRASYOWEX-UHFFFAOYSA-N C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC45)C3C2)CC1 C1CCC(C2CC(C3CCCC4C(C5CCCC6CCC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 cO;cOC;CO IMPPAT3_PHYID017181 CHEMSPIDER_10272294 Xyloccensin F Xyloccensin F COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C3([C@]1(C)[C@H]1CC[C@@]4([C@H]([C@@]1(O3)[C@@H]2OC(=O)C(C)C)CC(=O)O[C@H]4c1ccoc1)C)O)O COC=O)C[C@H]CC)C)[C@H]OC=O)CC)C))))[C@]C[C@]6C)[C@H]CC[C@@][C@H][C@@]6O9)[C@@H]%10OC=O)CC)C))))))CC=O)O[C@H]6cccoc5))))))))))C))))))O))O InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3/t20-,21+,22-,25+,28+,29+,31-,32-,33-,34+,35?/m1/s1 CLLFPOXCTCCLKF-KEOFTHQPSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;CC(=O)OC;coc;COC(O)(C)C;CO IMPPAT3_PHYID017182 CHEMSPIDER_10272292 Xyloccensin I Xyloccensin I COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4([C@H]([C@@]53OC2(O)[C@]([C@H](C1(C)C)OC(=O)C)([C@H]5OC(=O)C(CC)C)O)CC(=O)O[C@H]4c1ccoc1)C COC=O)C[C@@H][C@@]C)[C@H]CC[C@@][C@H][C@]6OC9O)[C@][C@H]C%13C)C))OC=O)C))))[C@H]5OC=O)CCC))C)))))O)))))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3/t17?,20-,21+,22-,25+,27+,28+,30-,31-,32-,33+,34?/m1/s1 QOPYHRWNKNBRMM-XHBTZCGUSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;CO;CC(=O)OC;coc;COC(O)(C)C IMPPAT3_PHYID017183 CHEMSPIDER_10272293 Xyloccensin J Xyloccensin J COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(C3([C@]1(C)[C@H]1CC[C@@]4([C@H]([C@@]1(O3)[C@@H]2OC(=O)C(C)C)CC(=O)O[C@H]4c1ccoc1)C)O)O COC=O)C[C@H]CC)C)[C@H]OC=O)C)))[C@]C[C@]6C)[C@H]CC[C@@][C@H][C@@]6O9)[C@@H]%10OC=O)CC)C))))))CC=O)O[C@H]6cccoc5))))))))))C))))))O))O InChI=1S/C33H44O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,15-16,19-21,24,26-27,38-39H,9,11,13-14H2,1-8H3/t19-,20+,21-,24+,26+,27+,29-,30-,31-,32+,33?/m1/s1 BMOKIURQDMYBJC-HRMGYQLMSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;CC(=O)OC;coc;COC(O)(C)C;CO IMPPAT3_PHYID017184 CID_21596319 Xylocarpin xylocarpin CID_21596319 CHEMBL501922 ZINC000042803149 SCHEMBL2005012 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C COC=O)C[C@H]CC)C)[C@H]OC=O)C)))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@H][C@@]6[C@@H]%10O3)))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C29H36O9/c1-14(30)36-24-21-22(33)28(5,17(26(24,2)3)11-19(31)34-6)16-7-9-27(4)18(29(16)25(21)38-29)12-20(32)37-23(27)15-8-10-35-13-15/h8,10,13,16-18,21,23-25H,7,9,11-12H2,1-6H3/t16-,17+,18-,21-,23+,24-,25-,27-,28-,29-/m1/s1 OEAILFQKPDJEPG-KQOVNBMPSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1 OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 COC(C)=O;coc;CC(=O)OC;CC(=O)C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID017185 CID_5459293 Xyloccensin K xyloccensin k CID_5459293 COC(=O)C[C@H]1C(C)(C)C2O[C@]34[C@@H](C1(C)C(=O)[C@@H]2C3)CC[C@@]1([C@@]4(O)CC(=O)O[C@H]1c1ccoc1)C COC=O)C[C@H]CC)C)CO[C@][C@@H]C7C)C=O)[C@@H]7C6))))CC[C@@][C@@]6O)CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16+,17-,21-,22?,24-,25?,26-,27-/m0/s1 OQQDWKJSAQRSAX-HUQJEXLBSA-N CC1CC(C2CCCC2)C2CCC3C4CCC5CC3(CC5C4C)C2C1 OC1CC2C(CCC3C4CCC5OC32CC5C4O)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCC5OC32CC5C4=O)C(c2ccoc2)O1 coc;COC(C)=O;COC;CC(=O)C;CO;CC(=O)OC IMPPAT3_PHYID017186 CID_102274582 Xyloccensin G xyloccensin g|Xyloccensin G CID_102274582 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@]4([C@]1([C@@H]2OC(=O)C)O4)CC(=O)O[C@H]3c1ccoc1)C COC=O)C[C@H]CC)C)[C@H]OC=O)CC)C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@][C@]6[C@@H]%10OC=O)C))))O3))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C33H42O11/c1-16(2)28(38)43-26-23-24(37)31(7,20(29(26,4)5)13-21(35)39-8)19-9-11-30(6)25(18-10-12-40-15-18)42-22(36)14-32(30)33(19,44-32)27(23)41-17(3)34/h10,12,15-16,19-20,23,25-27H,9,11,13-14H2,1-8H3/t19-,20+,23-,25+,26-,27-,30+,31-,32+,33+/m1/s1 QLZCMLMAZOYMSC-ZXYZIBDASA-N CC1CC(C2CCCC2)C2CCC3C4CCCC(CC35CC25C1)C4C OC1CC23OC24CC2CCCC(C2O)C4CCC3C(C2CCOC2)O1 O=C1CC23OC24CC2CCCC(C2=O)C4CCC3C(c2ccoc2)O1 C[C@@]1(C)O[C@@]1(C)C;COC(C)=O;CC(=O)OC;coc;CC(=O)C IMPPAT3_PHYID017187 CID_101967055 Xyloccensin A xyloccensin a|Xyloccensin A CID_101967055 COC(=O)CC1C2(C)C3(O)OC4(C2CCC2(C4=CC(=O)OC2c2ccoc2)C)C(C3C(C1(C)C)OC(=O)C(CC)C)OC(=O)C(CC)C COC=O)CCCC)CO)OCC5CCCC6=CC=O)OC6cccoc5))))))))))C)))))CC5CC9C)C))OC=O)CCC))C))))))OC=O)CCC))C InChI=1S/C37H50O11/c1-10-19(3)31(40)46-29-27-30(47-32(41)20(4)11-2)36-22(35(8,37(27,42)48-36)23(33(29,5)6)16-25(38)43-9)12-14-34(7)24(36)17-26(39)45-28(34)21-13-15-44-18-21/h13,15,17-20,22-23,27-30,42H,10-12,14,16H2,1-9H3 NWCINQVGVIKYAQ-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1C=C2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;COC(O)(C)C;CC1=CC(=O)OCC1;coc IMPPAT3_PHYID017188 CID_101967056 Xyloccensin B xyloccensin b|Xyloccensin B CID_101967056 COC(=O)CC1C2C3C(C)CC4(C(C53OC2(O)C(C(C1(C)C)OC(=O)C(CC)C)C5OC(=O)C(CC)C)CC(=O)OC4c1ccoc1)C COC=O)CCCCCC)CCCC6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))))))CC=O)OC6cccoc5))))))))))C InChI=1S/C37H52O11/c1-10-18(3)32(40)46-30-28-31(47-33(41)19(4)11-2)36-23-15-25(39)45-29(21-12-13-44-17-21)35(23,8)16-20(5)26(36)27(37(28,42)48-36)22(34(30,6)7)14-24(38)43-9/h12-13,17-20,22-23,26-31,42H,10-11,14-16H2,1-9H3 HBXJXOZZASNQSC-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;COC(=O)C;coc;COC(O)(C)C IMPPAT3_PHYID017189 CID_101967057 Xyloccensin D xyloccensin d|Xyloccensin D CID_101967057 COC(=O)CC1C2C3C(C)CC4(C(=CC(=O)OC4c4ccoc4)C43OC2(O)C(C(C1(C)C)OC(=O)C(CC)C)(C4OC(=O)C(CC)C)O)C COC=O)CCCCCC)CCC=CC=O)OC6cccoc5)))))))))C6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))O))))))C InChI=1S/C37H50O12/c1-10-18(3)29(40)47-31-33(6,7)22(14-24(38)44-9)27-26-20(5)16-34(8)23(15-25(39)46-28(34)21-12-13-45-17-21)35(26)32(48-30(41)19(4)11-2)36(31,42)37(27,43)49-35/h12-13,15,17-20,22,26-28,31-32,42-43H,10-11,14,16H2,1-9H3 ANTPTERPAZSIMG-UHFFFAOYSA-N CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1 OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1 O=C1C=C2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1 COC(C)=O;CC1=CC(=O)OCC1;coc;COC(O)(C)C;CO IMPPAT3_PHYID017190 CID_56680327 Xyloccensin E xyloccensin e|Xyloccensin E CID_56680327 CHEMBL1808138 ZINC000169294036 COCC(=O)O[C@@H]1[C@]2(C)[C@]34CC[C@@]5([C@H]([C@@]64O[C@@](O3)(O[C@@]32C[C@@]1(C)[C@@H]([C@@]3([C@@H]6OC(=O)C)OC(=O)C)OC(=O)C)C)CC(=O)O[C@H]5c1ccoc1)C COCC=O)O[C@@H][C@]C)[C@@]CC[C@@][C@H][C@]6O[C@@]O9)O[C@]%11C[C@@]%14C)[C@@H][C@@]5[C@@H]%10OC=O)C))))OC=O)C))))OC=O)C))))))))C))))CC=O)O[C@H]6cccoc5))))))))))C InChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+/m1/s1 HBXWLQXJFYLQHO-PMGJNKOKSA-N CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 COC;CC(=O)OC;C[C@]1(OC)OCCO1;coc IMPPAT3_PHYID017191 CID_101633794 (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol samogenin CID_101633794 ZINC000095915013 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)C[C@@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)C[C@@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 FWCXELAAYFYCSR-MGGTVKHASA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID017192 CID_586898 Chlorogenin diacetate chlorogenin diacetate CID_586898 CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(OC(=O)C)C3C(C1CC2)(C)CCC(C3)OC(=O)C)C CCCCCOC6))OCCC5C))CCC5)CCCOC=O)C)))CCC6CC%10)))C)CCCC6)OC=O)C))))))))))))C InChI=1S/C31H48O6/c1-17-7-12-31(34-16-17)18(2)28-27(37-31)15-24-22-14-26(36-20(4)33)25-13-21(35-19(3)32)8-10-29(25,5)23(22)9-11-30(24,28)6/h17-18,21-28H,7-16H2,1-6H3 QAJWJYRUXKIGQX-UHFFFAOYSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 COC(C)=O;COC(C)(C)OC IMPPAT3_PHYID017193 CID_101609653 Yuccaloiside B yuccaloiside b|Yuccaloiside B CID_101609653 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O))O)))))))O))O InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-43(70)40(67)47(33(19-61)78-51)81-54-49(39(66)36(63)30(16-58)77-54)83-53-45(72)48(37(64)31(17-59)76-53)82-52-44(71)41(68)46(32(18-60)79-52)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51-,52+,53+,54+,55+,56+,57-/m1/s1 ZBCWIOUFBGQFEV-VWNDISCJSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4CC4CCC(CC5CCC6C(CCC7C6CCC6C8CC9(CCCCC9)CC8CC67)C5)CC4)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)OC4)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCOC(OC4CCCOC4OC4CCC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)OC4)C3)OC2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID017194 CID_101609654 Yuccaloiside C yuccaloiside c|Yuccaloiside C CID_101609654 OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O)))))))O InChI=1S/C63H104O32/c1-22-8-13-63(82-21-22)23(2)36-30(95-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)84-56-46(78)43(75)51(35(20-68)88-56)91-60-54(42(74)38(70)31(16-64)87-60)94-59-49(81)53(40(72)33(18-66)86-59)93-58-48(80)52(39(71)32(17-65)85-58)92-57-47(79)44(76)50(34(19-67)89-57)90-55-45(77)41(73)37(69)24(3)83-55/h22-60,64-81H,6-21H2,1-5H3/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57+,58+,59+,60+,61+,62+,63-/m1/s1 YWWXWHIMTHGKQY-VWKDHHNQSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCCC(CC5CCCCC5CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)C4)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCOC(OC4CCOC(OC5CCCOC5OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)C4)C3)OC2)OC1 CO;CO[C@@H](C)OC;CO[C@@](C)(C)OC IMPPAT3_PHYID017195 CID_10575379 Mexogenin mexogenin CID_10575379 ZINC000095913722 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2=O)(C)C[C@@H]([C@@H](C3)O)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10=O))))C)C[C@@H][C@@H]C6)O))O)))))))))C InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1 PBLXVDNSLUFVHF-GCTKCPTCSA-N CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID017196 CID_14656693 Luvigenin luvigenin|Luvigenin CID_14656693 CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3C)C CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCcc[C@H]6CC%10)))cccc6C)))))))))))C InChI=1S/C27H38O2/c1-16-10-13-27(28-15-16)18(3)25-24(29-27)14-23-22-9-8-19-17(2)6-5-7-20(19)21(22)11-12-26(23,25)4/h5-7,16,18,21-25H,8-15H2,1-4H3/t16?,18-,21+,22+,23-,24-,25-,26-,27+/m0/s1 QSGWYNZJMJBMQN-FOWNKWRVSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 c1ccc2c(c1)CCC1C2CCC2C3CC4(CCCCO4)OC3CC12 CO[C@@](C)(C)OC IMPPAT3_PHYID017197 CID_101692 Spirostan-3-one, (5alpha,25R)- yuccagenone|Yuccagenone CID_101692 CHEMBL1770684 ZINC000071341247 SCHEMBL8770612 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6))))))))))C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 CIBAPVLFORANSS-AIEOQHCFSA-N CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 CO[C@@](C)(C)OC;CC(=O)C IMPPAT3_PHYID017198 CID_101594432 H-Gly-His-Lys-Ile-Ala-Thr-Phe-Gln-Glu-Arg-OH yg-1 CID_101594432 NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)O)CCC(=O)N)Cc1ccccc1)[C@H](O)C)C)[C@H](CC)C)NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN NCCCC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CCCN=CN)N)))))))))CCC=O)O)))))))CCC=O)N)))))))Ccccccc6))))))))))[C@H]O)C)))))C))))[C@H]CC))C)))))NC=O)[C@H]Cc[nH]cnc5))))))NC=O)CN InChI=1S/C52H83N17O15/c1-5-27(2)41(68-46(78)32(14-9-10-20-53)63-48(80)37(62-39(72)24-54)23-31-25-58-26-60-31)49(81)61-28(3)43(75)69-42(29(4)70)50(82)67-36(22-30-12-7-6-8-13-30)47(79)65-33(16-18-38(55)71)44(76)64-34(17-19-40(73)74)45(77)66-35(51(83)84)15-11-21-59-52(56)57/h6-8,12-13,25-29,32-37,41-42,70H,5,9-11,14-24,53-54H2,1-4H3,(H2,55,71)(H,58,60)(H,61,81)(H,62,72)(H,63,80)(H,64,76)(H,65,79)(H,66,77)(H,67,82)(H,68,78)(H,69,75)(H,73,74)(H,83,84)(H4,56,57,59)/t27-,28-,29+,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1 YWIIIROWEXGMAF-PBEFRTBXSA-N CC(CCCC1CCCCC1)CCC(C)CCC(C)CCC(C)CCC(C)CCC1CCCC1 OC(CCC1CNCN1)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CCCCC1 O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1ccccc1 CN;CNC(C)=O;CC(=O)O;CN=C(N)N;CC(N)=O;CO;c[nH]c;cnc;CC(=O)NC IMPPAT3_PHYID017199 CID_101594431 H-Gly-Lys-Lys-Ile-Ala-Thr-Tyr-Gln-Glu-Arg-OH yg-2 CID_101594431 NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)O)CCC(=O)N)Cc1ccc(cc1)O)[C@H](O)C)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)CN)CCCCN NCCCC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CCCN=CN)N)))))))))CCC=O)O)))))))CCC=O)N)))))))Ccccccc6))O)))))))))[C@H]O)C)))))C))))[C@H]CC))C)))))NC=O)[C@@H]NC=O)CN))))CCCCN InChI=1S/C52H88N16O16/c1-5-27(2)41(67-47(79)33(12-7-9-23-54)62-44(76)32(11-6-8-22-53)61-39(72)26-55)49(81)60-28(3)43(75)68-42(29(4)69)50(82)66-37(25-30-14-16-31(70)17-15-30)48(80)64-34(18-20-38(56)71)45(77)63-35(19-21-40(73)74)46(78)65-36(51(83)84)13-10-24-59-52(57)58/h14-17,27-29,32-37,41-42,69-70H,5-13,18-26,53-55H2,1-4H3,(H2,56,71)(H,60,81)(H,61,72)(H,62,76)(H,63,77)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,75)(H,73,74)(H,83,84)(H4,57,58,59)/t27-,28-,29+,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1 OSXRNCSRDFEOTA-PBEFRTBXSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CN;CNC(C)=O;CC(=O)O;CN=C(N)N;CC(N)=O;cO;CO;CC(=O)NC IMPPAT3_PHYID017200 CID_101594430 H-Pro-Ala-Asn-Leu-Pro-Trp-Gly-Ser-Ser-Asn-Val-OH yg-3 CID_101594430 OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)CO)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C)CC(=O)N)CC(C)C OC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CC)C)))))CC=O)N))))))CO)))))NC=O)CNC=O)[C@H]Ccc[nH]cc5cccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]CCCN5)))))))C))))CC=O)N))))))CCC)C InChI=1S/C51H76N14O16/c1-24(2)16-34(62-45(74)32(18-38(52)68)59-42(71)26(5)57-44(73)30-12-8-14-54-30)50(79)65-15-9-13-37(65)49(78)61-31(17-27-20-55-29-11-7-6-10-28(27)29)43(72)56-21-40(70)58-35(22-66)47(76)63-36(23-67)48(77)60-33(19-39(53)69)46(75)64-41(25(3)4)51(80)81/h6-7,10-11,20,24-26,30-37,41,54-55,66-67H,8-9,12-19,21-23H2,1-5H3,(H2,52,68)(H2,53,69)(H,56,72)(H,57,73)(H,58,70)(H,59,71)(H,60,77)(H,61,78)(H,62,74)(H,63,76)(H,64,75)(H,80,81)/t26-,30-,31-,32-,33-,34-,35-,36-,37-,41-/m0/s1 KGDYXGWOWUNPTR-LUTHQIGCSA-N CC(CCC(C)CCC(C)C1CCCC1C(C)CCCC1CCC2CCCCC21)CCC(C)C1CCCC1 OC(CNC(O)CNC(O)C1CCCN1)NCC(O)N1CCCC1C(O)NCCC1CNC2CCCCC12 O=C(CNC(=O)CNC(=O)C1CCCN1)NCC(=O)N1CCCC1C(=O)NCCc1c[nH]c2ccccc12 CO;CNC(C)=O;CC(=O)O;CC(N)=O;CC(=O)NC;c[nH]c;CN(C(C)=O)C;CNC IMPPAT3_PHYID017201 CID_10008310 Trianthenol trianthenol CID_10008310 OCC(C(=C)CCCC(CCCC(CCCC(C)C)C)C)C/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C OCCC=C)CCCCCCCCCCCCC)C)))))C)))))C))))))C/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))\C InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+ GAIFBEYPAFEXOA-DMFHDPHMSA-N CO;C=C(C)C;C/C=C(/C)C IMPPAT3_PHYID017202 CID_56683359 Leptorumol leptorumol CID_56683359 CHEMBL1802146 CHEBI:67370 ZINC000013484903 Cc1c(O)c(C)c2c(c1O)c(=O)cco2 CccO)cC)ccc6O))c=O)cco6 InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3 OWGYZWMBXRFUQP-UHFFFAOYSA-N CC1CCCC2CCCCC12 OC1CCOC2CCCCC12 O=c1ccoc2ccccc12 c=O;cO;coc IMPPAT3_PHYID017203 CID_129829166 Nonacos-1-en-4-one nonacos-1-en-4-one CID_129829166 ZINC000238776030 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC=C CCCCCCCCCCCCCCCCCCCCCCCCCC=O)CC=C InChI=1S/C29H56O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29(30)27-4-2/h4H,2-3,5-28H2,1H3 ARRPWRMBAFGNLC-UHFFFAOYSA-N CC(C)=O;C=CC IMPPAT3_PHYID017204 CID_9936050 Tambuletin tambuletin CID_9936050 ZINC000059772104 OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(c2ccc(c(c2)O)OC)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6occccccc6)O))OC))))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C23H24O13/c1-32-11-4-3-8(5-9(11)25)20-18(30)16(28)14-10(26)6-12(33-2)21(22(14)35-20)36-23-19(31)17(29)15(27)13(7-24)34-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3/t13-,15-,17+,19-,23+/m1/s1 ASUGSTOITALCMH-IEYRQQLISA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;cOC;coc;cO;c=O IMPPAT3_PHYID017205 CID_5281700 Tambulin tambulin|Tambulin|tambulin(3,5-dihydroxy-7,8,4'-trimethoxy-flavone) CID_5281700 CHEMBL478811 CHEBI:9395 ZINC000006484540 SCHEMBL4742083 COc1ccc(cc1)c1oc2c(OC)c(OC)cc(c2c(=O)c1O)O COcccccc6))coccOC))cOC))ccc6c=O)c%10O))))O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3 KAPZSMYEZDLAFB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cOC;coc;c=O;cO IMPPAT3_PHYID017206 CID_101281192 Tambulol tambulol|Tambulol CID_101281192 OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(c2ccc(c(c2)OC)OC)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccOC))cccc6occccccc6)OC)))OC))))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C24H26O13/c1-32-11-5-4-9(6-12(11)33-2)21-19(30)17(28)15-10(26)7-13(34-3)22(23(15)36-21)37-24-20(31)18(29)16(27)14(8-25)35-24/h4-7,14,16,18,20,24-27,29-31H,8H2,1-3H3/t14-,16-,18+,20-,24+/m1/s1 DWVNYPULIGITQX-GKGQTXTDSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;cOC;coc;c=O;cO IMPPAT3_PHYID017207 CID_68169 9,12,15-Octadecatrien-1-ol, (9Z,12Z,15Z)- 9,12,15-octadecatrienol CID_68169 SCHEMBL290115 OCCCCCCCCC=CCC=CCC=CCC OCCCCCCCCC=CCC=CCC=CCC InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3 IKYKEVDKGZYRMQ-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID017208 CID_177565799 Acanthotoxin acanthotoxin|acanthotoxin|acanthotoxin CID_177565799 OC1OC/C(=C/c2ccc3c(c2)OCO3)/C1Cc1ccc2c(c1)OCO2 OCOC/C=C/cccccc6)OCO5)))))))))/C5Ccccccc6)OCO5 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-5,7-8,15,20-21H,6,9-11H2/b14-5- RQGZJVFHVYJECB-RZNTYIFUSA-N C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1 C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1 C(=C1COCC1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 COC(O)C;c/C=C(/C)C;c1cOCO1 IMPPAT3_PHYID017209 CID_11869417 (-)-Asarinin (-)-asarinin CID_11869417 CHEMBL1572261 ZINC000012375085 333JW641ML SCHEMBL6704290 MolPort-000-882-076 C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COccO5)cccc6))[C@@H]OC[C@@H][C@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1 PEYUIKBAABKQKQ-FQZPYLGXSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 c1cOCO1;COC IMPPAT3_PHYID017210 CID_44568535 5-(3-Hydroxypropyl)-7-methoxybenzofuran 5-(3-hydroxypropyl)-7-methoxybenzofuran|5-(3-hydroxypropyl)-7-methoxybenzofuran CID_44568535 CHEMBL505572 ZINC000040835715 MolPort-023-278-994 OCCCc1cc(OC)c2c(c1)cco2 OCCCcccOC))ccc6)cco5 InChI=1S/C12H14O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h4,6-8,13H,2-3,5H2,1H3 PVSYYGYNHFDMLQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 CO;coc;cOC IMPPAT3_PHYID017211 CID_73117 (+)-Eudesmin pinoresinol dimethyl ether CID_73117 CHEMBL519099 CHEBI:23 ZINC000001668160 3TPV0HJ9B0 SCHEMBL12427086 MolPort-002-507-449 COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 PEUUVVGQIVMSAW-RZTYQLBFSA-N C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 cOC;COC IMPPAT3_PHYID017212 CID_5320157 (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide armatamide CID_5320157 ZINC000004701853 SCHEMBL1617706 MolPort-002-202-516 COc1ccc(cc1)CCNC(=O)/C=C/c1ccc2c(c1)OCO2 COcccccc6))CCNC=O)/C=C/cccccc6)OCO5 InChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+ ZDVBEJSAKORDPK-WEVVVXLNSA-N CC(CCCC1CCCCC1)CCC1CCC2CCCC2C1 OC(CCC1CCC2OCOC2C1)NCCC1CCCCC1 O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccccc1 cOC;c/C=C/C(=O)NC;c1cOCO1 IMPPAT3_PHYID017213 CID_556800 1-Acetyl-1,4-dihydropyridine 1-acetyl-1,4-dihydropyridine CID_556800 SCHEMBL11492907 CC(=O)N1C=CCC=C1 CC=O)NC=CCC=C6 InChI=1S/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h3-6H,2H2,1H3 YPZBIQKYSOYOGV-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 C1=CNC=CC1 CC(=O)N1C=CCC=C1 IMPPAT3_PHYID017214 CID_11309487 2-Methylbicyclo[3.1.1]hept-2-ene bicyclo(3.1.1)hept-2-ene,2-methyl CID_11309487 ZINC000095914404 CC1=CCC2CC1C2 CC=CCCCC6C4 InChI=1S/C8H12/c1-6-2-3-7-4-8(6)5-7/h2,7-8H,3-5H2,1H3 QCUHBQNMDIALCC-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C IMPPAT3_PHYID017215 CID_538933 3,5,7-Octatrien-2-ol, 2,6-dimethyl- 2,6-dimethyl-3,5,7-octatrien-2 oil|2,6-dimethyl-3,5,7-octatrien,2-ol CID_538933 C=CC(=CC=CC(O)(C)C)C C=CC=CC=CCO)C)C)))))C InChI=1S/C10H16O/c1-5-9(2)7-6-8-10(3,4)11/h5-8,11H,1H2,2-4H3 HYBLHNGOEIJQDA-UHFFFAOYSA-N C=CC(C)=CC=CC;CO IMPPAT3_PHYID017216 CID_71341523 3,7-Dimethylocta-2,4-dienal 2,4-octadienal, 3, 7-dimethyl CID_71341523 O=CC=C(C=CCC(C)C)C O=CC=CC=CCCC)C)))))C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h4,6-9H,5H2,1-3H3 VVIABXRTIAZQSI-UHFFFAOYSA-N CC=CC(C)=CC=O IMPPAT3_PHYID017217 CID_20831 2-Tetradecanol 2-tetradecanol CID_20831 CHEMBL449586 CHEBI:84284 SCHEMBL258879 MolPort-003-959-830 CCCCCCCCCCCCC(O)C CCCCCCCCCCCCCO)C InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3 BRGJIIMZXMWMCC-UHFFFAOYSA-N CO IMPPAT3_PHYID017218 CID_104307 6-Methylheptanal 6-methylheptanal CID_104307 ZINC000005757935 F9U11Z3D65 SCHEMBL1409410 MolPort-006-149-645 O=CCCCCC(C)C O=CCCCCCC)C InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3 LCEHKIHBHIJPCD-UHFFFAOYSA-N CC=O IMPPAT3_PHYID017219 CID_86044 2-Methylheptanal 2-methylheptanal CID_86044 SCHEMBL277790 CCCCCC(C=O)C CCCCCCC=O))C InChI=1S/C8H16O/c1-3-4-5-6-8(2)7-9/h7-8H,3-6H2,1-2H3 DHEKCFIOOSCJRW-UHFFFAOYSA-N CC=O IMPPAT3_PHYID017220 CID_10997259 (E)-2-Methyl-2-nonenal (e)-2-methyl-2-nonenal CID_10997259 ZINC000117106023 SCHEMBL1785245 CCCCCC/C=C(/C=O)\C CCCCCC/C=C/C=O))\C InChI=1S/C10H18O/c1-3-4-5-6-7-8-10(2)9-11/h8-9H,3-7H2,1-2H3/b10-8+ LLKFVNRSHSPYML-CSKARUKUSA-N C/C=C(\C)C=O IMPPAT3_PHYID017221 CID_101612 Asarinin l-asarinin CID_101612 CHEMBL43469 ZINC000018037965 F6PWY73ZGT SCHEMBL976772 MolPort-001-741-450 C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 COccO5)cccc6))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OCO5 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1 PEYUIKBAABKQKQ-WZBLMQSHSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 c1cOCO1;COC IMPPAT3_PHYID017222 CID_5315422 Zanthobungeanine zanthobungeanine CID_5315422 ZINC000015216874 MolPort-044-726-702 COc1cccc2c1n(C)c(=O)c1c2OC(C)(C)C=C1 COcccccc6nC)c=O)cc6OCC)C)C=C6 InChI=1S/C16H17NO3/c1-16(2)9-8-11-14(20-16)10-6-5-7-12(19-4)13(10)17(3)15(11)18/h5-9H,1-4H3 SYNIFQKDJZQOLI-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1NC2CCCCC2C2OCCCC12 O=c1[nH]c2ccccc2c2c1C=CCO2 cOC;cn(C)c;c=O;cC=CC IMPPAT3_PHYID017223 CID_6443022 N-[(E)-2-(4-methoxyphenyl)ethenyl]benzamide alatamide CID_6443022 SCHEMBL19435704 COc1ccc(cc1)/C=C/NC(=O)c1ccccc1 COcccccc6))/C=C/NC=O)cccccc6 InChI=1S/C16H15NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-11+ NKRGQVJLZLCSPM-VAWYXSNFSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NC=Cc1ccccc1)c1ccccc1 cOC;c/C=C/NC(c)=O IMPPAT3_PHYID017224 CID_3083797 N-[2-(4-methoxyphenyl)ethyl]benzamide dihydroalatamide CID_3083797 CHEMBL1497400 CHEBI:157736 ZINC000038144626 SCHEMBL2335992 MolPort-001-959-580 COc1ccc(cc1)CCNC(=O)c1ccccc1 COcccccc6))CCNC=O)cccccc6 InChI=1S/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) RAOWOXJDGFFKKD-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(NCCC1CCCCC1)C1CCCCC1 O=C(NCCc1ccccc1)c1ccccc1 cOC;cC(=O)NC IMPPAT3_PHYID017225 CID_14135317 Hydroxy-gamma-Sanshool hydroxy-gamma-sanshool CID_14135317 CHEMBL3086846 CHEBI:81359 ZINC000056874811 SCHEMBL1030994 MolPort-046-836-900 C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(O)(C)C C/C=C/C=C/C=C\CC/C=C/C=C/C=O)NCCO)C)C InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ CRPPMKFSMRODIQ-JDXPBYPHSA-N C/C=C\C=C\C=C\C;C/C=C/C=C/C(=O)NC;CO IMPPAT3_PHYID017226 CID_14189418 Isoarnottianamide isoarnottianamide CID_14189418 ZINC000013372803 O=CN(c1c(ccc2c1cc1OCOc1c2)c1cc(OC)c(cc1O)OC)C O=CNcccccc6ccOCOc5c9)))))))))))cccOC))ccc6O)))OC))))))))C InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3 VAAALYZSWYRNHB-UHFFFAOYSA-N C1CCC(C2CCC3CC4CCCC4CC3C2)CC1 C1CCC(C2CCC3CC4OCOC4CC3C2)CC1 c1ccc(-c2ccc3cc4c(cc3c2)OCO4)cc1 cN(C)C=O;c1cOCO1;cOC;cO IMPPAT3_PHYID017227 CID_6440615 gamma-Sanshool sanshool,gamma- CID_6440615 CHEBI:66167 SCHEMBL1028870 C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C C/C=C/C=C/C=C\CC/C=C/C=C/C=O)NCCC)C InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ KVUKDCFEXVWYBN-JDXPBYPHSA-N C/C=C\C=C\C=C\C;C/C=C/C=C/C(=O)NC IMPPAT3_PHYID017228 CID_97597 Oxynitidine oxynitidine|Oxynitidine CID_97597 CHEMBL488611 ZINC000001721695 1WH82UJD2G COc1cc2c(cc1OC)c1ccc3c(c1n(c2=O)C)cc1c(c3)OCO1 COcccccc6OC))))cccccc6nc%10=O))C)))cccc6)OCO5 InChI=1S/C21H17NO5/c1-22-20-12(5-4-11-6-18-19(7-13(11)20)27-10-26-18)14-8-16(24-2)17(25-3)9-15(14)21(22)23/h4-9H,10H2,1-3H3 TVYBYUSEIMYSFA-UHFFFAOYSA-N CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12 OC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12 O=c1[nH]c2c3cc4c(cc3ccc2c2ccccc12)OCO4 cOC;cn(C)c;c=O;c1cOCO1 IMPPAT3_PHYID017229 CID_25659 Nitidine chloride nitidine chloride CID_25659 CHEMBL8443 XO8WQL69T8 SCHEMBL420918 MolPort-016-638-420 COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-] COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9.[Cl-] InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1 QLDAACVSUMUMOR-UHFFFAOYSA-M C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;c[n+](C)c;c1cOCO1;[Cl-] IMPPAT3_PHYID017230 CID_181121 Bocconoline bocconoline CID_181121 SCHEMBL3181943 OCC1c2c(-c3c(N1C)c1cc4OCOc4cc1cc3)ccc(c2OC)OC OCCcc-ccN6C))cccOCOc5cc9cc%13)))))))))))))cccc6OC)))OC InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3 GKBDCSXIKLSKMH-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 CO;cN(C)C;c1cOCO1;cOC IMPPAT3_PHYID017231 CID_155897 Formamide, N-(6-(6-hydroxy-1,3-benzodioxol-5-yl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl- integriamide CID_155897 O=CN(c1c(ccc2c1cc1OCOc1c2)c1cc2OCOc2cc1O)C O=CNcccccc6ccOCOc5c9)))))))))))cccOCOc5cc9O))))))))))))C InChI=1S/C20H15NO6/c1-21(8-22)20-12(14-6-18-19(7-15(14)23)27-10-26-18)3-2-11-4-16-17(5-13(11)20)25-9-24-16/h2-8,23H,9-10H2,1H3 TVGSPKUWBOWRHI-UHFFFAOYSA-N C1CC2CCC(C3CCC4CC5CCCC5CC4C3)CC2C1 C1OC2CCC(C3CCC4CC5OCOC5CC4C3)CC2O1 c1cc2c(cc1-c1ccc3cc4c(cc3c1)OCO4)OCO2 cN(C)C=O;c1cOCO1;cO IMPPAT3_PHYID017232 CID_382073 (-)-Sesamin sesamin,(-)- CID_382073 CHEMBL1968861 9VCT11F572 C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 COccO5)cccc6))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OCO5 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1 PEYUIKBAABKQKQ-NSMLZSOPSA-N C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 c1cOCO1;COC IMPPAT3_PHYID017233 CID_177893 Fagaridine isofagaridine|Isofagaridine CID_177893 CHEMBL305942 CHEBI:4967 ZINC000000004996 SCHEMBL108986 COc1ccc2c(c1O)c[n+](c1c2ccc2c1cc1c(c2)OCO1)C COcccccc6O))c[n+]cc6cccc6cccc6)OCO5))))))))))))C InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1 RSCIYYHIBVZXDI-UHFFFAOYSA-O C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;cO;c[n+](C)c;c1cOCO1 IMPPAT3_PHYID017234 CID_71339665 4,5-Dimethoxyfuro[2,3-B]quinoline 5-methoxydictamnine CID_71339665 COc1c2c(OC)cccc2nc2c1cco2 COcccOC))cccc6ncc%10cco5 InChI=1S/C13H11NO3/c1-15-10-5-3-4-9-11(10)12(16-2)8-6-7-17-13(8)14-9/h3-7H,1-2H3 MLCQEJCKKBNPAY-UHFFFAOYSA-N C1CCC2CC3CCCC3CC2C1 C1CCC2NC3OCCC3CC2C1 c1ccc2nc3occc3cc2c1 coc;cOC;cnc IMPPAT3_PHYID017235 CID_38845 13-Methoxydihydronitidine 56-dihydro-6-methoxynitidine CID_38845 CHEMBL488612 SCHEMBL13103359 COC1c2cc(OC)c(cc2-c2c(N1C)c1cc3OCOc3cc1cc2)OC COCcccOC))ccc6-ccN%10C))cccOCOc5cc9cc%13)))))))))))))))OC InChI=1S/C22H21NO5/c1-23-21-13(6-5-12-7-19-20(8-14(12)21)28-11-27-19)15-9-17(24-2)18(25-3)10-16(15)22(23)26-4/h5-10,22H,11H2,1-4H3 SZEOMBMBHCBJJE-UHFFFAOYSA-N C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 cC(OC)N(C)c;cOC;c1cOCO1 IMPPAT3_PHYID017236 CID_44567552 epi-zanthocadinanine B epi-zanthocadinanine b CID_44567552 CHEMBL508159 ZINC000042834072 CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C CO[C@]C)CC[C@H][C@H][C@H]6CCC=C6)C[C@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30-,37+/m0/s1 RDACIPRKFVDYFL-UKWZVJSOSA-N C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 c1cOCO1;COC;CC(C)=CC;cOC;cN(C)C IMPPAT3_PHYID017237 CID_44567549 Epi-zanthomuurolanine epi-zanthomuurolanine CID_44567549 CHEMBL446331 ZINC000044307493 CO[C@@]1(C)CC[C@H]([C@H]2[C@@H]1CCC(=C2)C[C@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C CO[C@@]C)CC[C@H][C@H][C@@H]6CCC=C6)C[C@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30-,37-/m0/s1 RDACIPRKFVDYFL-YZKIYFLTSA-N C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 c1cOCO1;COC;CC(C)=CC;cOC;cN(C)C IMPPAT3_PHYID017238 CID_68230 Flindersine flindersine CID_68230 CHEMBL1507844 CHEBI:5094 ZINC000008579393 6A8PD12CKP SCHEMBL3125149 MolPort-001-936-789 O=c1[nH]c2ccccc2c2c1C=CC(O2)(C)C O=c[nH]cccccc6cc%10C=CCO6)C)C InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) PXNMNABLQWUMCX-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1NC2CCCCC2C2OCCCC12 O=c1[nH]c2ccccc2c2c1C=CCO2 c=O;c[nH]c;cC=CC;cOC IMPPAT3_PHYID017239 CID_6453733 N-acetylanonaine n-acetylanonaine CID_6453733 CHEMBL454847 CHEBI:169298 CC(=O)N1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1 CC=O)NCCcc[C@H]6Ccccccc6-c%10ccc%14)OCO5 InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3/t15-/m1/s1 XVIHBNVDAPQBRH-OAHLLOKOSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 CC(=O)N(C)C;c1cOCO1 IMPPAT3_PHYID017240 CID_5315739 N-Acetyldehydroanonaine n-acetyldehydroanonaine CID_5315739 ZINC000013434454 CC(=O)N1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1 CC=O)NCCccc6ccccccc6c%10ccc%14)OCO5 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 FNUSCCFSHRMQQM-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 cN(C(C)=O)C;c1cOCO1 IMPPAT3_PHYID017241 CID_44567550 zanthocadinanine A zanthocadinanine a CID_44567550 CHEMBL507355 ZINC000042834877 CO[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C CO[C@@]C)CC[C@H][C@H][C@H]6CCC=C6)C[C@@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1 RDACIPRKFVDYFL-XXZQSUMOSA-N C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 c1cOCO1;COC;CC(C)=CC;cOC;cN(C)C IMPPAT3_PHYID017242 CID_44567551 zanthocadinanine B zanthocadinanine b CID_44567551 CHEMBL447083 ZINC000044281472 CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C CO[C@]C)CC[C@H][C@H][C@H]6CCC=C6)C[C@@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37+/m0/s1 RDACIPRKFVDYFL-OCUKVJEXSA-N C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 c1cOCO1;COC;CC(C)=CC;cOC;cN(C)C IMPPAT3_PHYID017243 CID_44567548 Zanthomuurolanine zanthomuurolanine CID_44567548 CHEMBL453164 ZINC000044352014 CO[C@@]1(C)CC[C@H]([C@H]2[C@@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2-c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C CO[C@@]C)CC[C@H][C@H][C@@H]6CCC=C6)C[C@@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1 RDACIPRKFVDYFL-NXNPEKAUSA-N C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 c1cOCO1;COC;CC(C)=CC;cOC;cN(C)C IMPPAT3_PHYID017244 CID_72311 Chelerythrine chloride chelerythrine chloride CID_72311 CHEMBL258893 7IC98TZ0PZ SCHEMBL195109 MolPort-003-983-741 COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2.[Cl-] COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9.[Cl-] InChI=1S/C21H18NO4.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1 WEEFNMFMNMASJY-UHFFFAOYSA-M C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 cOC;c[n+](C)c;c1cOCO1;[Cl-] IMPPAT3_PHYID017245 CID_90474882 Zanthoxyphylline xanthoxyphyllin|zanthoxyphylline|Zanthoxyphylline CID_90474882 ZINC000014775389 COc1cc2CC[N+]([C@@H]3c2c(-c2c(OC)cccc2C3)c1OC)(C)C COcccCC[N+][C@@H]c6c-ccOC))cccc6C%10)))))))c%10OC))))))C)C InChI=1S/C21H26NO3/c1-22(2)10-9-14-12-17(24-4)21(25-5)20-18(14)15(22)11-13-7-6-8-16(23-3)19(13)20/h6-8,12,15H,9-11H2,1-5H3/q+1/t15-/m0/s1 PJMREESVDOVRFB-HNNXBMFYSA-N C1CCC2C(C1)CC1CCCC3CCCC2C31 C1CCC2C(C1)CC1NCCC3CCCC2C31 c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 cOC;C[N+](C)(C)C IMPPAT3_PHYID017246 CID_102239690 Xanthoxylone xanthoxylone|Xanthoxylone CID_102239690 ZINC000238740456 O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@]1(C)[C@]1(C)CC[C@@]3([C@H](C1=CC2)CC(CC3)(C)C)C)C O=CC[C@H]CC)C)CCC[C@@]6[C@@H][C@]%10C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C)))))))C InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)10-11-22-28(6)13-9-12-26(3,4)23(28)18-24(31)30(22,29)8/h10,21-23H,9,11-19H2,1-8H3/t21-,22+,23-,27+,28+,29+,30-/m0/s1 VTWIIFKLIYLLFG-KIPBKJNPSA-N CC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 OC1CC2CCCCC2C2CCC3C4CCCCC4CCC3C12 O=C1CC2CCCCC2C2CC=C3C4CCCCC4CCC3C12 CC(=O)C;CC=C(C)C IMPPAT3_PHYID017247 CID_6439588 Hazaleamide hazaleamide|Hazaleamide CID_6439588 CC/C=C\C/C=C\CC/C=C/C=C/C(=O)NCC(C)C CC/C=C\C/C=C\CC/C=C/C=C/C=O)NCCC)C InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5-,9-8-,13-12+,15-14+ YFRGJIVWBMOBIT-GTDPEVRFSA-N C/C=C\C;C/C=C/C=C/C(=O)NC IMPPAT3_PHYID017248 CID_10327953 Hazaleanin A hazaleanin a|Hazaleanin A CID_10327953 ZINC000195951467 OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O OC[C@H][C@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]O[C@H]COC=O)/C=C/cccOC))ccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O InChI=1S/C39H50O17/c1-48-25-11-20(12-26(49-2)33(25)42)7-8-32(41)54-19-31-36(45)37(46)38(47)39(56-31)55-18-24(10-22-15-29(52-5)35(44)30(16-22)53-6)23(17-40)9-21-13-27(50-3)34(43)28(14-21)51-4/h7-8,11-16,23-24,31,36-40,42-47H,9-10,17-19H2,1-6H3/b8-7+/t23-,24-,31-,36-,37+,38-,39-/m1/s1 OJQYRNFQILLTRY-KQMUVIQYSA-N CC(CCC1CCCCC1)CCC1CCCC(CCC(CCC2CCCCC2)CC2CCCCC2)C1 OC(CCC1CCCCC1)OCC1CCCC(OCC(CCC2CCCCC2)CC2CCCCC2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OCC(CCc2ccccc2)Cc2ccccc2)O1 CO;cOC;cO;CO[C@@H](C)OC;c/C=C/C(=O)OC IMPPAT3_PHYID017249 CID_101634853 Hazaleanin B hazaleanin b|Hazaleanin B CID_101634853 OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1COc1ccc2c(c1O)C(=C([C@H](O2)COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COcccccc6O))C=C[C@H]O6)COC=O)/C=C/cccOC))ccc6)OC)))O)))))))))))O))O))))))))))cccOC))ccc6)OC)))O)))))))OC)))O InChI=1S/C43H46O17/c1-52-27-11-20(12-28(53-2)37(27)46)7-10-33(45)59-19-32-40(49)42(51)36-25(60-32)8-9-26(39(36)48)58-18-24-23(17-44)13-21-14-31(56-5)41(50)43(57-6)35(21)34(24)22-15-29(54-3)38(47)30(16-22)55-4/h7-12,14-16,23-24,32,34,44,46-51H,13,17-19H2,1-6H3/b10-7+/t23-,24-,32+,34+/m0/s1 VYFPCHKFXMRDME-JNCBYAFWSA-N CC(CCC1CCCCC1)CCC1CCC2CC(CCC3CCC4CCCCC4C3C3CCCCC3)CCC2C1 OC(CCC1CCCCC1)OCC1CCC2CC(OCC3CCC4CCCCC4C3C3CCCCC3)CCC2O1 O=C(C=Cc1ccccc1)OCC1C=Cc2cc(OCC3CCc4ccccc4C3c3ccccc3)ccc2O1 CO;cOC;cO;cC(O)=C(O)C;c/C=C/C(=O)OC IMPPAT3_PHYID017250 CID_114507 4,4,6-Trimethylcyclohex-2-en-1-one 4,4,6-trimethyl-2-cyclohexen-1-one CID_114507 SCHEMBL900857 CC1CC(C)(C)C=CC1=O CCCCC)C)C=CC6=O InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3 PLXVUZMJQPEWPH-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=CC(=O)C IMPPAT3_PHYID017251 CID_5283339 trans,trans-2,4-Nonadienal nonadienal|(e, e)- 2, 4-nonadienal|(e,e)-2,4-nonadienai CID_5283339 CHEMBL4074177 ZINC000002029886 Y411G77SH7 SCHEMBL230877 CCCC/C=C/C=C/C=O CCCC/C=C/C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+ ZHHYXNZJDGDGPJ-BSWSSELBSA-N C/C=C/C=C/C=O IMPPAT3_PHYID017252 CID_67284 1,2,4-Trimethoxybenzene 1,2,4-trimethoxybenzene CID_67284 CHEMBL1668605 CHEBI:167092 ZINC000000391982 3KU3WD07SS SCHEMBL481491 MolPort-001-768-704 COc1ccc(c(c1)OC)OC COcccccc6)OC)))OC InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3 AGIQIOSHSMJYJP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC IMPPAT3_PHYID017253 CID_53249447 p-Menthadienol p-menthadienol CID_53249447 SCHEMBL4051100 CC1=CC(=C(CC1)C(C)C)O CC=CC=CCC6))CC)C)))O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,11H,4-5H2,1-3H3 IOJPUZYGYNQZBZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC(O)=C(C)CC1 IMPPAT3_PHYID017254 CID_5326310 (1S,2S,4S)-4-Isopropyl-1-methylcyclohexane-1,2,4-triol (1s,2s,4s)-trihydroxy-p-menthane|mullilam diol CID_5326310 ZINC000014588522 MolPort-035-706-110 CC([C@]1(O)CC[C@]([C@H](C1)O)(C)O)C CC[C@]O)CC[C@][C@H]C6)O))C)O)))))C InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 RKROZYQLIWCOBD-GUBZILKMSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID017255 CID_70698181 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one maysin CID_70698181 CHEBI:70206 ZINC000096086335 01O8RT377Y C[C@@H]1O[C@@H]([C@H]([C@@H](C1=O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O C[C@@H]O[C@@H][C@H][C@@H]C6=O))O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6)O))O InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1 GKLSYIMLZDYQBJ-CGOKOBCESA-N CC1CCC(C2CCC3CC(C4CCCCC4)CC(C)C3C2)C(CC2CCCCC2)C1 OC1COC(C2CCC3OC(C4CCCCC4)CC(O)C3C2)C(OC2CCCCO2)C1 O=C1COC(c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C(OC2CCCCO2)C1 coc;COC;CC(=O)C;CO;CO[C@H](C)OC;cO;c=O IMPPAT3_PHYID017256 CID_11918 1,1-Diphenylethane 1,1-diphenyl-ethane CID_11918 ZINC000001665753 9813FDC9QO SCHEMBL169730 CC(c1ccccc1)c1ccccc1 CCcccccc6))))))cccccc6 InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3 BSZXAFXFTLXUFV-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 IMPPAT3_PHYID017257 CID_13403 1-Ethyl-2,4-dimethylbenzene 1,3-dimethyl-4-ethyl-benzene CID_13403 ZINC000001699568 SCHEMBL168406 MolPort-002-501-618 CCc1ccc(cc1C)C CCcccccc6C)))C InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 MEMBJMDZWKVOTB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017258 CID_13629 4-Ethyl-o-xylene 1,2-dimethyl-4-ethyl-benzene CID_13629 CHEBI:89727 ZINC000001699567 S21X4T3N1G SCHEMBL270167 MolPort-006-112-682 CCc1ccc(c(c1)C)C CCcccccc6)C))C InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3 SBUYFICWQNHBCM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017259 CID_13663 1'-Acetonaphthone 1-aceto-napthone CID_13663 ZINC000001688258 U44R403XVS SCHEMBL50651 MolPort-000-871-230 CC(=O)c1cccc2c1cccc2 CC=O)cccccc6cccc6 InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3 QQLIGMASAVJVON-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC(C)=O IMPPAT3_PHYID017260 CID_135398734 2-Hydroxy-4-amino-6-isopropylamino-s-triazine 2-Hydroxy-4-amino-6-isopropylamino-s-triazine|2-hydroxy-4-amino-6-isopropylamino-s-triazine CID_135398734 Molport-020-172-240 CCNc1nc(N)[nH]c(=O)n1 CCNcncN)[nH]c=O)n6 InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) XRVCXZWINJOORX-UHFFFAOYSA-N CC1CCCCC1 OC1NCNCN1 O=c1ncnc[nH]1 cNC;cnc;cN;c[nH]c;c=O IMPPAT3_PHYID017261 CID_3080590 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 2-oxindole-3-acetic acid CID_3080590 CHEMBL443641 CHEBI:133221 SCHEMBL1302976 MolPort-006-013-122 OC(=O)CC1C(=O)Nc2c1cccc2 OC=O)CCC=O)Ncc5cccc6 InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) ILGMGHZPXRDCCS-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CC(=O)O;cNC(=O)C IMPPAT3_PHYID017262 CID_9989779 4-acetylbenzo[d]oxazol-2(3H)-one 4-acetyl-2(3h)-benzoxazolone|4-acetyl benzoxazolin-2-one|4-acetyl benzoxazolin-2-one CID_9989779 CHEMBL1075970 CHEBI:173818 ZINC000013305131 SCHEMBL3546681 MolPort-008-155-901 CC(=O)c1cccc2c1[nH]c(=O)o2 CC=O)cccccc6[nH]c=O)o5 InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) FZAQRVWPQCXSPC-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1NC2CCCCC2O1 O=c1[nH]c2ccccc2o1 cC(C)=O;c[nH]c;c=O;coc IMPPAT3_PHYID017263 CID_443638 Apiforol apiforol CID_443638 CHEBI:74812 SCHEMBL14339449 Oc1ccc(cc1)[C@@H]1CC(O)c2c(O1)cc(cc2O)O Occcccc6))[C@@H]CCO)ccO6)cccc6O)))O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 RPKUCYSGAXIESU-ABLWVSNPSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cO;CO;cOC IMPPAT3_PHYID017264 CID_8617 Indole-3-butyric acid indole-3-butyric acid CID_8617 CHEMBL582878 CHEBI:33070 ZINC000000057378 061SKE27JP SCHEMBL35884 MolPort-000-146-241 OC(=O)CCCc1c[nH]c2c1cccc2 OC=O)CCCcc[nH]cc5cccc6 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)O;c[nH]c IMPPAT3_PHYID017265 CID_13988327 Zeanoside B zeanoside a CID_13988327 OC[C@H]1O[C@@H](Oc2cccc3c2[nH]c(=O)cc3C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6[nH]c=O)cc6C=O)O)))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m1/s1 GRKTWUMXBYWXNZ-JCILWVLBSA-N CC1CCC2CCCC(CC3CCCCC3)C2C1 OC1CCC2CCCC(OC3CCCCO3)C2N1 O=c1ccc2cccc(OC3CCCCO3)c2[nH]1 CO;cO[C@@H](C)OC;c[nH]c;c=O;cC(=O)O IMPPAT3_PHYID017266 CID_5282603 20-Methylhenicosanoic acid isobehenic acid CID_5282603 CHEBI:84901 ZINC000033820159 SCHEMBL2803079 CC(CCCCCCCCCCCCCCCCCCC(=O)O)C CCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))C InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24) HJVKLVGLKNGYGQ-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID017267 CID_13836 Chlormequat chloride chlorocholine chloride CID_13836 CHEMBL118539 CHEBI:137392 PPL2215L82 SCHEMBL54309 MolPort-001-786-040 ClCC[N+](C)(C)C.[Cl-] ClCC[N+]C)C)C.[Cl-] InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1 UHZZMRAGKVHANO-UHFFFAOYSA-M CCl;C[N+](C)(C)C;[Cl-] IMPPAT3_PHYID017268 CID_803 Indole-3-pyruvic acid indole-3-pyruvic acid CID_803 CHEMBL485012 CHEBI:29750 ZINC000001532617 4QM0LT13A8 SCHEMBL125249 MolPort-001-763-717 OC(=O)C(=O)Cc1c[nH]c2c1cccc2 OC=O)C=O)Ccc[nH]cc5cccc6 InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) RSTKLPZEZYGQPY-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2[nH]ccc2c1 CC(=O)C(=O)O;c[nH]c IMPPAT3_PHYID017269 CID_11227138 Sitostanyl ferulate sitostanyl ferulate CID_11227138 CHEMBL3799886 ZINC000082221426 0VKV946D5B CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@@H]C6)OC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))C InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31+,32-,33+,34+,38+,39-/m1/s1 RAKOKKNCCBUUMP-HNBUMGCJSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 c/C=C/C(=O)OC;cOC;cO IMPPAT3_PHYID017270 CID_5319874 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 1-o-trans-p-coumaroyl glycerol CID_5319874 OCC(COC(=O)/C=C/c1ccc(cc1)O)O OCCCOC=O)/C=C/cccccc6))O))))))))))O InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+ YUQSZTOOHLGKGG-ZZXKWVIFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;c/C=C/C(=O)OC;cO IMPPAT3_PHYID017271 CID_18398273 7-Hydroxy-2-oxindole-3-acetic acid 7-hydroxy-2-oxindole-3-acetic acid|7-hydroxy-2-oxindole-3-acetic acid CID_18398273 SCHEMBL7651400 OC(=O)CC1C(=O)Nc2c1cccc2O OC=O)CCC=O)Ncc5cccc6O InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14) RBODBEHKWJZUBG-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2N1 O=C1Cc2ccccc2N1 CC(=O)O;cNC(=O)C;cO IMPPAT3_PHYID017272 CID_15693439 7-Benzylaminooxazolo[5,4-d]pyrimidine 7-benzyl amino oxazolo-[5,4-d]-pyrimidine CID_15693439 c1ccc(cc1)CNc1ncnc2c1nco2 cccccc6))CNcncncc6nco5 InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-11)17-8-16-10/h1-5,7-8H,6H2,(H,13,14,15) DSZHCAUNXUQJBI-UHFFFAOYSA-N C1CCC(CCC2CCCC3CCCC32)CC1 C1CCC(CNC2NCNC3OCNC23)CC1 c1ccc(CNc2ncnc3ocnc23)cc1 cNC;cnc;coc IMPPAT3_PHYID017273 CID_13988324 Zeanoside C zeanoside c CID_13988324 OCC1OC(Oc2cccc3c2NC(=O)C3(O)CC(=O)O)C(C(C1O)O)O OCCOCOcccccc6NC=O)C5O)CC=O)O)))))))))))))CCC6O))O))O InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20) VNIXZLMYLWKZLU-UHFFFAOYSA-N CC1CC2CCCC(CC3CCCCC3)C2C1 OC1CC2CCCC(OC3CCCCO3)C2N1 O=C1Cc2cccc(OC3CCCCO3)c2N1 CO;cOC(C)OC;cNC(=O)C;CC(=O)O IMPPAT3_PHYID017274 CID_13988328 2,8-Dihydroxy-4-quinolinecarboxylic acid zeanic acid CID_13988328 CHEBI:173574 ZINC000015116104 MolPort-028-750-745 OC(=O)c1cc(=O)[nH]c2c1cccc2O OC=O)ccc=O)[nH]cc6cccc6O InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) DVEVPRIOUKVFAM-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2N1 O=c1ccc2ccccc2[nH]1 cC(=O)O;c=O;c[nH]c;cO IMPPAT3_PHYID017275 CID_441591 Carinatine carinatine CID_441591 CHEBI:3418 OC[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc(O)c(cc1C3)OC OC[C@H]C=CCCN[C@H]5[C@@H][C@@H]9O))cccO)ccc6C%10)))OC InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1 TZJUAPRPYXCUDU-GLZXHMCRSA-N C1CCC2C(C1)CC1CCC3CCCC2C31 C1CCC2C(C1)CN1CCC3CCCC2C31 C1=C2CCN3Cc4ccccc4C(CC1)C23 CO;CC(=CC)C;CN(C)C;cO;cOC IMPPAT3_PHYID017276 CID_9796015 [6]-Dehydrogingerdione [6]-dehydrogingerdione|Dehydrogingerdione, (6)-|Dehydrogingerdione,(6)-|dehydrogingerdione CID_9796015 CHEBI:172522 ZINC000033963476 MolPort-039-338-783 CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O CCCCCC=O)CC=O)/C=C/cccccc6)OC)))O InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+ JUKHKHMSQCQHEN-VQHVLOKHSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;c/C=C/C(C)=O;cOC;cO IMPPAT3_PHYID017277 CID_10460395 cassumunin A cassumunin a CID_10460395 CHEMBL473041 COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)cc(c1O)C(/C=C/c1ccc(c(c1)OC)OC)C COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O))C/C=C/cccccc6)OC)))OC))))))))C InChI=1S/C33H34O8/c1-21(6-7-22-11-15-29(38-2)31(18-22)40-4)27-16-24(19-32(41-5)33(27)37)9-13-26(35)20-25(34)12-8-23-10-14-28(36)30(17-23)39-3/h6-19,21,36-37H,20H2,1-5H3/b7-6+,12-8+,13-9+ JNTVWGHEMUSWQN-BRLOHPTNSA-N CC(CCC1CCCCC1)CC(C)CCC1CCCC(CCCC2CCCCC2)C1 OC(CCC1CCCCC1)CC(O)CCC1CCCC(CCCC2CCCCC2)C1 O=C(C=Cc1ccccc1)CC(=O)C=Cc1cccc(CC=Cc2ccccc2)c1 cOC;c/C=C/C(C)=O;cO;c/C=C/C IMPPAT3_PHYID017278 CID_21159134 Alflabene alflabene CID_21159134 COc1cc(OC)c(cc1/C=C/[C@H]1CCC=C[C@@H]1c1cc(OC)c(cc1OC)OC)OC COcccOC))ccc6/C=C/[C@H]CCC=C[C@@H]6cccOC))ccc6OC))))OC))))))))))))))))OC InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-18(21)12-11-17-9-7-8-10-19(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h8,10-17,19H,7,9H2,1-6H3/b12-11+/t17-,19+/m1/s1 IPDBDETUKDCSOI-CYYVBXFOSA-N C1CCC(CCC2CCCCC2C2CCCCC2)CC1 C1CCC(CCC2CCCCC2C2CCCCC2)CC1 C1=CC(c2ccccc2)C(C=Cc2ccccc2)CC1 cOC;c/C=C/C;CC=CC IMPPAT3_PHYID017279 CID_129668 4-(3,4-Dimethoxyphenyl)but-3-en-1-ol Ethanol, 2-(3,4-dimethoxystyryl)|2-(3, 4-dimethoxystyryl)ethanol CID_129668 SCHEMBL4092723 OCCC=Cc1ccc(c(c1)OC)OC OCCC=Ccccccc6)OC)))OC InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 HJXARZMWFOEQTO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cC=CC;cOC IMPPAT3_PHYID017280 CID_15071433 Curcumalactone curcumalactone CID_15071433 ZINC000169644567 CC([C@@H]1C[C@@]2(OC1=O)[C@@H](C)CC[C@H]2C(=C)C)C CC[C@@H]C[C@@]OC5=O)))[C@@H]C)CC[C@H]5C=C)C)))))))))C InChI=1S/C15H24O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h9,11-13H,3,6-8H2,1-2,4-5H3/t11-,12-,13-,15+/m0/s1 JBUPYYZICGGNGI-PWNZVWSESA-N CC1CCC2(CCCC2)C1 OC1CCC2(CCCC2)O1 O=C1CCC2(CCCC2)O1 COC(=O)C;C=C(C)C IMPPAT3_PHYID017281 CID_15790737 (e)-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate trans-4-(3,4-dimethoxyphenyl)but-3-en-l-yl acetate CID_15790737 SCHEMBL4082967 COc1cc(/C=C/CCOC(=O)C)ccc1OC COccc/C=C/CCOC=O)C)))))))ccc6OC InChI=1S/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+ LTWAPTPDRUNVGD-GQCTYLIASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C;COC(C)=O IMPPAT3_PHYID017282 CID_101407799 1,4-Dimethoxytriquinacene 1,4-dimethoxytriquinacene CID_101407799 COC1=CC2C3C1C=CC3C(=C2)OC COC=CCCC5C=CC5C=C8)OC InChI=1S/C12H14O2/c1-13-10-5-7-6-11(14-2)9-4-3-8(10)12(7)9/h3-9,12H,1-2H3 QINROAHZGAJCJJ-UHFFFAOYSA-N C1CC2CCC3CCC1C23 C1CC2CCC3CCC1C23 C1=CC2C=CC3C=CC1C23 CC=C(OC)C;CC=CC IMPPAT3_PHYID017283 CID_11830275 4-(1-Butenyl)-1,2-dimethoxybenzene (E)-1-(3', 4'-dimethoxyphenyl)-but-1-ene CID_11830275 ZINC000013380191 SCHEMBL4088341 CC/C=C/c1ccc(c(c1)OC)OC CC/C=C/cccccc6)OC)))OC InChI=1S/C12H16O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h5-9H,4H2,1-3H3/b6-5+ BONZIDALUXBFRW-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C;cOC IMPPAT3_PHYID017284 CID_11528492 (E)-1-(3',4'-Dimethoxyphenyl)butadiene (E)-1-(3', 4'-dimethoxyphenyl)-butadiene|(e)-1-(3′,4′-dimethoxyphenyl)butadiene CID_11528492 SCHEMBL4086980 C=C/C=C/c1ccc(c(c1)OC)OC C=C/C=C/cccccc6)OC)))OC InChI=1S/C12H14O2/c1-4-5-6-10-7-8-11(13-2)12(9-10)14-3/h4-9H,1H2,2-3H3/b6-5+ JFHQUUYHTBVHHK-AATRIKPKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C=C;cOC IMPPAT3_PHYID017285 CID_23259462 8-(3',4'-Dimethoxyphenyl)-2-methoxynaphtho-1,4-quinone 8-(3', 4'-dimethoxyphenyl)-2-methoxynaphtho-1,4-quinone CID_23259462 ZINC000014589503 COC1=CC(=O)c2c(C1=O)c(ccc2)c1ccc(c(c1)OC)OC COC=CC=O)ccC6=O))cccc6)))cccccc6)OC)))OC InChI=1S/C19H16O5/c1-22-15-8-7-11(9-16(15)23-2)12-5-4-6-13-14(20)10-17(24-3)19(21)18(12)13/h4-10H,1-3H3 DBMKQPDXXBFDAV-UHFFFAOYSA-N CC1CCC(C)C2C1CCCC2C1CCCCC1 OC1CCC(O)C2C1CCCC2C1CCCCC1 O=C1C=CC(=O)c2c1cccc2-c1ccccc1 COC1=CC(=O)ccC1=O;cOC IMPPAT3_PHYID017286 CID_5281775 Gingerenone A gingerenone a|1,7-bis(4-hydroxy-3-methoxyphenyl) hepy-4-en-3-one (gingerone a)|dehydroxytetrahydrocurcumin (gingerenone a)|dehydroxytetrahydrocurcumin (gingerenone a)|Gingerenone A CID_5281775 CHEMBL1086746 CHEBI:5352 ZINC000001531844 SCHEMBL4740686 COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O COcccCC/C=C/C=O)CCcccccc6)OC)))O))))))))))))ccc6O InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ FWDXZNKYDTXGOT-GQCTYLIASA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CCCc1ccccc1)CCc1ccccc1 cOC;C/C=C/C(C)=O;cO IMPPAT3_PHYID017287 CID_5317592 Gingerenone B gingerenone b|Gingerenone B CID_5317592 CHEBI:142262 ZINC000013377938 COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(c(c2)OC)O)ccc1O COcccCCC=O)/C=C/CCcccOC))ccc6)OC)))O))))))))))))ccc6O InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)8-10-17(23)7-5-4-6-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+ BGYDJLLXKGVQBP-FNORWQNLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CCCc1ccccc1)CCc1ccccc1 cOC;C/C=C/C(C)=O;cO IMPPAT3_PHYID017288 CID_5317593 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one gingerenone c|Gingerenone C|1-(4-hydroxy-3-methoxyphenyl-7-(4-hydroxyphenyl) hept-4-en-3-one (gingerone c) CID_5317593 CHEMBL1270357 CHEBI:70703 COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O COcccCCC=O)/C=C/CCcccccc6))O))))))))))))ccc6O InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+ JYHZFCAVESZNKO-HWKANZROSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CCCc1ccccc1)CCc1ccccc1 cOC;C/C=C/C(C)=O;cO IMPPAT3_PHYID017289 CID_5318568 Isogingerenone B isogingerenone b|Isogingerenone B CID_5318568 CHEBI:175922 ZINC000013377937 COc1cc(CC/C=C/C(=O)CCc2cc(OC)c(c(c2)OC)O)ccc1O COcccCC/C=C/C=O)CCcccOC))ccc6)OC)))O))))))))))))ccc6O InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+ GCCMDTDROAUVAS-FNORWQNLSA-N CC(CCCCC1CCCCC1)CCC1CCCCC1 OC(CCCCC1CCCCC1)CCC1CCCCC1 O=C(C=CCCc1ccccc1)CCc1ccccc1 cOC;C/C=C/C(C)=O;cO IMPPAT3_PHYID017290 CID_126890 6-Gingesulfonic acid 6-ginge-sulfonic acid|6-gingesulfonic acid|6-gingesulfonic acid|Gingesulphonic acid, 6- CID_126890 CHEBI:175607 CCCCCC(S(=O)(=O)O)CC(=O)CCc1ccc(c(c1)OC)O CCCCCCS=O)=O)O))CC=O)CCcccccc6)OC)))O InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22) UGTSZVWDFDIWIG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CS(=O)(=O)O;CC(C)=O;cOC;cO IMPPAT3_PHYID017291 CID_10349562 Gingerglycolipid A gingerglycolipid a|Gingerglycolipid A CID_10349562 CHEBI:168185 ZINC000253401205 MolPort-039-101-248 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OC[C@H]CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1 MPSGDHOYFIUPSO-MDAKJLGTSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 C/C=C\C;COC(C)=O;CO[C@@H](C)OC;CO[C@H](C)OC;CO IMPPAT3_PHYID017292 CID_10009754 Gingerglycolipid B gingerglycolipid b|Gingerglycolipid B CID_10009754 ZINC000253406168 MolPort-039-101-241 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O CCCCC/C=C\C/C=C\CCCCCCCC=O)OC[C@H]CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1 UHISGSDYAIIBMO-UMLSMIIMSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 C/C=C\C;COC(C)=O;CO[C@@H](C)OC;CO[C@H](C)OC;CO IMPPAT3_PHYID017293 CID_101635263 Gingerglycolipid C Gingerglycolipid C|gingerglycolipid c CID_101635263 CHEBI:172798 CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O CCCCCCCC/C=C/CCCCCCCC=O)OC[C@H]CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))O InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3/b10-9+/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1 VROZOADUAPWACT-SEALLASQSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(COC2CCCCO2)OC1 C1CCC(COC2CCCCO2)OC1 C/C=C/C;COC(C)=O;CO[C@@H](C)OC;CO[C@H](C)OC;CO IMPPAT3_PHYID017294 CID_5354238 Dehydrozingerone dihydrogingerol CID_5354238 CHEMBL106509 CHEBI:81361 ZINC000000008046 8CJX5I27B7 SCHEMBL498223 MolPort-001-823-649 COc1cc(/C=C/C(=O)C)ccc1O COccc/C=C/C=O)C))))ccc6O InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+ AFWKBSMFXWNGRE-ONEGZZNKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;c/C=C/C(C)=O;cO IMPPAT3_PHYID017295 CID_14440539 [10]-Gingerdione [10]-gingerdione|Gingerdione, (10)-|10-gingerdione CID_14440539 CHEBI:175457 CCCCCCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O CCCCCCCCCC=O)CC=O)CCcccccc6)OC)))O InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,24H,3-11,13,16H2,1-2H3 QPSYZJDGMPQMSV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID017296 CID_14440537 (8)-Gingerdione Gingerdione,8-|8-gingerdione CID_14440537 CHEBI:175095 70E1Y63Q2L CCCCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O CCCCCCCC=O)CC=O)CCcccccc6)OC)))O InChI=1S/C19H28O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,22H,3-9,11,14H2,1-2H3 QDSRAFNZQKMHPZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO IMPPAT3_PHYID017297 CID_5317599 [12]-Gingerol Gingerol, 12- CID_5317599 CHEBI:169737 CCCCCCCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O CCCCCCCCCCCCCC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 HQXJXOYLPWCMGL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017298 CID_59305567 [2]-Gingerol Gingerol, 2- CID_59305567 SCHEMBL12649493 COc1cc(CCC(=O)C[C@@H](O)C)ccc1O COcccCCC=O)C[C@@H]O)C))))))ccc6O InChI=1S/C13H18O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h4,6,8-9,14,16H,3,5,7H2,1-2H3/t9-/m0/s1 GSOILIDXYXGEBY-VIFPVBQESA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CC(C)=O;CO;cO IMPPAT3_PHYID017299 CID_168115 (10)-Gingerol [10]-gingerol|Gingerol, (10)-|Gingerol,10- CID_168115 CHEMBL549472 CHEBI:81134 ZINC000043009609 ND6ZLI4J0V SCHEMBL16488702 MolPort-006-666-424 CCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCCCCCCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 AIULWNKTYPZYAN-SFHVURJKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017300 CID_71103175 [3]-Gingerol Gingerol,3- CID_71103175 ZINC000015257046 SCHEMBL14220637 CC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C14H20O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h5,7-8,11,15,17H,3-4,6,9H2,1-2H3/t11-/m0/s1 SXBWPFPEFBWWDX-NSHDSACASA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017301 CID_46901319 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one Gingerol, (4)-|Gingerol,4- CID_46901319 CCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3/t12-/m0/s1 GDRKZARFCIYVCI-LBPRGKRZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017302 CID_15839352 [5]-Gingerol Gingerol,5- CID_15839352 ZINC000015257077 SCHEMBL18195405 CCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C16H24O4/c1-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(10-12)20-2/h7,9-10,13,17,19H,3-6,8,11H2,1-2H3/t13-/m0/s1 JZLXEKNVCWMYHI-ZDUSSCGKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017303 CID_102510965 9-Gingerol Gingerol,9- CID_102510965 CCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O CCCCCCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3/t17-/m0/s1 POEQJXMZRAIOBX-KRWDZBQOSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cOC;cO;CO IMPPAT3_PHYID017304 CID_11369949 Gingerdiol gingediol CID_11369949 CHEMBL2071442 ZINC000015256912 4C9F8U79BX SCHEMBL23370835 CCCCC[C@@H](C[C@@H](CCc1ccc(c(c1)OC)O)O)O CCCCC[C@@H]C[C@@H]CCcccccc6)OC)))O)))))))O)))O InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m0/s1 QYXKQNMJTHPKBP-LSDHHAIUSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;CO IMPPAT3_PHYID017305 CID_15839040 6-Gingerdiol {6}-ginger diol|[6]-gingerdiol|Gingerdiol, (6)-|[6]-gingerdiol CID_15839040 CHEMBL2071441 ZINC000015256906 CCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O CCCCC[C@@H]C[C@H]CCcccccc6)OC)))O)))))))O)))O InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1 QYXKQNMJTHPKBP-GJZGRUSLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;CO IMPPAT3_PHYID017306 CID_5463722 Zerumbodienone zerumbodienone|Zerumbodienone CID_5463722 CC1CC/C=C(/C)\C(=O)/C=C/C(CC1)(C)C CCCC/C=C/C)\C=O)/C=C/CCC%11))C)C InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7,9,11-12H,5-6,8,10H2,1-4H3/b11-9+,13-7- CSYLYPZVYTWHKT-JNLWHAGFSA-N CC1CCCCCCCCCC1 OC1CCCCCCCCCC1 O=C1C=CCCCCCCC=C1 C/C=C(/C)C(=O)/C=C/C IMPPAT3_PHYID017307 CID_126331 4',6-Dichloroflavan Flavan,6,4'-dichloro CID_126331 CHEMBL29441 SCHEMBL4461737 Clc1ccc(cc1)C1CCc2c(O1)ccc(c2)Cl Clcccccc6))CCCccO6)cccc6)Cl InChI=1S/C15H12Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14H,3,7H2 WDNAQQJUMPVRGM-UHFFFAOYSA-N C1CCC(C2CCC3CCCCC3C2)CC1 C1CCC(C2CCC3CCCCC3O2)CC1 c1ccc(C2CCc3ccccc3O2)cc1 cCl;cOC IMPPAT3_PHYID017308 CID_86196543 Methyl-[12]-Gingediol methylgingediol CID_86196543 CCCCCCCCCCCC(CC(CCc1ccc(c(c1)OC)OC)O)O CCCCCCCCCCCCCCCCcccccc6)OC)))OC))))))))O)))O InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3 JPTWXRLYILAXIR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;CO IMPPAT3_PHYID017309 CID_5317587 [6]-Gingerdiol 3,5-diacetate (3r,5s)-3,5-diacetoxy-1-(4-hydroxy-3-methoxyphenyl)decane CID_5317587 CHEBI:169730 SCHEMBL8236669 MolPort-039-338-729 CCCCCC(OC(=O)C)CC(OC(=O)C)CCc1ccc(c(c1)OC)O CCCCCCOC=O)C)))CCOC=O)C)))CCcccccc6)OC)))O InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3 PXBFKEHWQRAQQD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cOC;cO IMPPAT3_PHYID017310 CID_22608831 Dehydro-10-gingerdione 10-dehydrogingerdione CID_22608831 ZINC000139471162 CCCCCCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O CCCCCCCCCC=O)/C=C/C=C/cccccc6)OC)))O)))))))\O InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11+,19-16- NILVTWAPVHQVPS-UINJHVQLSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(O)=C/C(C)=O;cOC;cO IMPPAT3_PHYID017311 CID_5317590 1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-diol 10-gingediol CID_5317590 CCCCCCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O CCCCCCCCCCCCCCcccccc6)OC)))O)))))))O)))O InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 LGSIUDXMEDKEPY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC;cO IMPPAT3_PHYID017312 CID_5318274 [4]-Gingerdiol 3,5-diacetate 1-(4-hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane CID_5318274 CHEBI:172578 MolPort-039-338-731 CCCC(OC(=O)C)CC(OC(=O)C)CCc1ccc(c(c1)OC)O CCCCOC=O)C)))CCOC=O)C)))CCcccccc6)OC)))O InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3 AUBPDZJRJKZQEX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O;cOC;cO IMPPAT3_PHYID017313 CID_105510 1-Hydroxydecan-3-one methyllavender ketone CID_105510 SCHEMBL1278378 CCCCCCCC(=O)CCO CCCCCCCC=O)CCO InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3 XDFCZUMLNOYOCH-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID017314 CID_12300069 trans-beta-Bergamotene β-trans bergamotene|trans-beta-Bergamotene CID_12300069 CC(=CCC[C@]1(C)[C@H]2CCC(=C)[C@@H]1C2)C CC=CCC[C@]C)[C@H]CCC=C)[C@@H]6C6))))))))))C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1 DGZBGCMPRYFWFF-SOUVJXGZSA-N CC1CCC2CC1C2 CC1CCC2CC1C2 C=C1CCC2CC1C2 C=C(C)C;CC=C(C)C IMPPAT3_PHYID017315 CID_88984 Tetradecyl acrylate tetradecyl acrylate CID_88984 ZINC000100310480 SCHEMBL164269 MolPort-006-123-528 CCCCCCCCCCCCCCOC(=O)C=C CCCCCCCCCCCCCCOC=O)C=C InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h4H,2-3,5-16H2,1H3 XZHNPVKXBNDGJD-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID017316 CID_5318017 trans-2-Hepten-1-ol hepten-2-ol|(2e)-hepten-1-ol CID_5318017 CHEMBL2228464 ZINC000001765531 Q989YFO10I SCHEMBL329735 CCCC/C=C/CO CCCC/C=C/CO InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+ ASFYPVGAALGVNR-AATRIKPKSA-N C/C=C/C;CO IMPPAT3_PHYID017317 CID_12497 Phenyl propionate phenyl propionate CID_12497 ZINC000001694849 53G5L84IRZ SCHEMBL45119 MolPort-000-219-472 CCC(=O)Oc1ccccc1 CCC=O)Occcccc6 InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3 DYUMLJSJISTVPV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O IMPPAT3_PHYID017318 CID_5362894 4,4-Dimethylpent-2-enal 4,4-dimethyl-2-pentenal CID_5362894 ZINC000021304324 SCHEMBL1785357 O=C/C=C/C(C)(C)C O=C/C=C/CC)C)C InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/b5-4+ JZJVARRPMMVFRQ-SNAWJCMRSA-N C/C=C/C=O IMPPAT3_PHYID017319 CHEMSPIDER_74301 Tert-dodecylthiol tert-dodecylthiol CCCCCCCCCC(S)(C)C CCCCCCCCCCS)C)C InChI=1S/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3 FRQQKWGDKVGLFI-UHFFFAOYSA-N CS IMPPAT3_PHYID017320 CID_69977 1,1-Dicyclopropylethylene 1,1-dicyclopropylethylene CID_69977 ZINC000001845658 SCHEMBL6267455 MolPort-006-147-968 C=C(C1CC1)C1CC1 C=CCCC3)))CCC3 InChI=1S/C8H12/c1-6(7-2-3-7)8-4-5-8/h7-8H,1-5H2 RXCSODBXHNSSCQ-UHFFFAOYSA-N CC(C1CC1)C1CC1 CC(C1CC1)C1CC1 C=C(C1CC1)C1CC1 C=C(C)C IMPPAT3_PHYID017321 CID_11892 2,5-Dimethylbenzoic acid 2,5-dimethyl benzoic acid CID_11892 CHEBI:64825 ZINC000000157322 RKE5PMK0H6 SCHEMBL223101 MolPort-000-678-390 Cc1ccc(c(c1)C(=O)O)C Ccccccc6)C=O)O)))C InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) XZRHNAFEYMSXRG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O IMPPAT3_PHYID017322 CID_6442560 (8)-Shogaol cis-8-shogaol|trans-8-shogaol CID_6442560 CHEMBL25893 CHEBI:174643 ZINC000038143761 AV4IK2HCNT SCHEMBL4886648 MolPort-001-741-448 CCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O CCCCCCC/C=C/C=O)CCcccccc6)OC)))O InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+ LGZSMXJRMTYABD-MDZDMXLPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C(C)=O;cOC;cO IMPPAT3_PHYID017323 CID_6442612 [10]-Shogaol trans-10-shogaol CID_6442612 CHEMBL24226 ZINC000014263020 UP39BHE708 SCHEMBL4885150 MolPort-001-741-449 CCCCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O CCCCCCCCC/C=C/C=O)CCcccccc6)OC)))O InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+ FADFGCOCHHNRHF-VAWYXSNFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C(C)=O;cOC;cO IMPPAT3_PHYID017324 CID_74346 2-Ethyl-5-methylfuran 2-ethyl-5-methylfuran|2-methyl-5-ethylfuran CID_74346 CHEBI:88617 ZINC000001995224 PG4BLD3EJI SCHEMBL144611 MolPort-006-113-571 CCc1ccc(o1)C CCcccco5)C InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3 NBXLPPVOZWYADY-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID017325 CID_15118823 (3S,5S)-1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diol 3,5-diacetate (3S,5S)-3, 5-diacetoxy-1, 7-bis (3,4-dihydroxyphenyl)heptane|(3s,5s)-3, 5-diacetoxy-1, 7-bis (3,4-dihydroxyphenyl)heptane CID_15118823 CC(=O)O[C@H](C[C@@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O CC=O)O[C@H]C[C@@H]OC=O)C)))CCcccccc6)O))O)))))))))CCcccccc6)O))O InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m0/s1 BWSFBLYFHGZBRQ-OALUTQOASA-N C(CCCC1CCCCC1)CCCC1CCCCC1 C(CCCC1CCCCC1)CCCC1CCCCC1 c1ccc(CCCCCCCc2ccccc2)cc1 CC(=O)OC;cO IMPPAT3_PHYID017326 CID_5316611 1-(3,5-Dimethoxy-4-hydroxyphenyl)-7-(3-methoxy-4-hydroxyphenyl)-3,5-diacetoxyheptane 3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane|3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane CID_5316611 SCHEMBL8236960 COc1cc(CCC(CC(OC(=O)C)CCc2cc(OC)c(c(c2)OC)O)OC(=O)C)ccc1O COcccCCCCCOC=O)C)))CCcccOC))ccc6)OC)))O)))))))))OC=O)C))))))ccc6O InChI=1S/C26H34O9/c1-16(27)34-20(9-6-18-8-11-22(29)23(12-18)31-3)15-21(35-17(2)28)10-7-19-13-24(32-4)26(30)25(14-19)33-5/h8,11-14,20-21,29-30H,6-7,9-10,15H2,1-5H3 WMROZLOCVPCLGP-UHFFFAOYSA-N C(CCCC1CCCCC1)CCCC1CCCCC1 C(CCCC1CCCCC1)CCCC1CCCCC1 c1ccc(CCCCCCCc2ccccc2)cc1 cOC;cO;COC(C)=O IMPPAT3_PHYID017327 CID_11140882 6-Hydroxyshogaol 6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-decen-3-one|6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-decen-3-one CID_11140882 CHEBI:172141 CCCCC(/C=C/C(=O)CCc1ccc(c(c1)OC)O)O CCCCC/C=C/C=O)CCcccccc6)OC)))O))))))))))O InChI=1S/C17H24O4/c1-3-4-5-14(18)9-10-15(19)8-6-13-7-11-16(20)17(12-13)21-2/h7,9-12,14,18,20H,3-6,8H2,1-2H3/b10-9+ SEWFXECKZBLANJ-MDZDMXLPSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C/C(C)=O;cOC;cO;CO IMPPAT3_PHYID017328 CID_14999388 1-Dehydro-10-gingerdione [10]-dehydrogingerdione|[10]-dehydrogingerdione CID_14999388 ZINC000049784944 MolPort-039-338-730 CCCCCCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O CCCCCCCCCC=O)CC=O)/C=C/cccccc6)OC)))O InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+ QJDGTTCAEQPSJA-ACCUITESSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;c/C=C/C(C)=O;cOC;cO IMPPAT3_PHYID017329 CID_5312583 Nerolic acid cis-geranic acid CID_5312583 ZINC000005339839 6K8MFD7K03 SCHEMBL310619 MolPort-022-370-949 CC(=CCC/C(=C\C(=O)O)/C)C CC=CCC/C=C\C=O)O)))/C)))))C InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7- ZHYZQXUYZJNEHD-CLFYSBASSA-N CC=C(C)C;C/C(C)=C\C(=O)O IMPPAT3_PHYID017330 CID_53952704 2,6-Dimethylocta-3,7-diene-1,6-diol 2,6-dimethyl-3,7-octadiene-1,6-diol CID_53952704 OCC(C=CCC(C=C)(O)C)C OCCC=CCCC=C))O)C)))))C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4-6,9,11-12H,1,7-8H2,2-3H3 JFNPIHORQHWCBL-UHFFFAOYSA-N CO;CC=CC;C=CC IMPPAT3_PHYID017331 CID_11368318 (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one zerumbone epoxide|Zerumbone epoxide CID_11368318 CHEMBL512339 ZINC000101165019 O=C1/C=C/C(C)(C)C[C@@H]2[C@@](CC/C=C/1\C)(O2)C O=C/C=C/CC)C)C[C@@H][C@@]CC/C=C/%11\C)))))O3)C InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15-/m1/s1 UXYYOHOTPOQJPD-OEPOZYLCSA-N CC1CCCCC2CC2CCCC1 OC1CCCCC2OC2CCCC1 O=C1C=CCCC2OC2CCC=C1 C/C=C/C(=O)/C(C)=C/C;C[C@H]1O[C@]1(C)C IMPPAT3_PHYID017332 CID_5463724 Zerumbone epoxide zerumbone oxide|Zerumbone oxide CID_5463724 O=C1/C=C/C(C)(C)CC2C(CC/C=C\1/C)(O2)C O=C/C=C/CC)C)CCCCC/C=C\%11/C)))))O3)C InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6- UXYYOHOTPOQJPD-MHLOZHTBSA-N CC1CCCCC2CC2CCCC1 OC1CCCCC2OC2CCCC1 O=C1C=CCCC2OC2CCC=C1 C/C=C(/C)C(=O)/C=C/C;CC1OC1(C)C IMPPAT3_PHYID017333 CID_561019 (+)-3-Carene, 10-(acetylmethyl)- (+)-3-carene 10-(acetylmethyl)-|10-(acetylmethyl)-3-carene+|(+)-3-Carene, 10-(acetylmethyl)- CID_561019 CC(=O)CCC1=CCC2C(C1)C2(C)C CC=O)CCC=CCCCC6)C3C)C InChI=1S/C13H20O/c1-9(14)4-5-10-6-7-11-12(8-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3 IGPRYTURJRKOCT-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CCC2CC2C1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID017334 CID_14825858 kaempferol-3-O-(2,4-di-O-acetyl-alpha-L-rhamnopyranoside) kaempferol-3-o-(2,4-o-diacetyl-α-l-rhamnopyranoside) CID_14825858 CHEMBL471074 ZINC000044417809 SCHEMBL12691089 CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O CC=O)O[C@H][C@@H]O[C@H][C@@H][C@H]6O))OC=O)C))))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24+,25-/m0/s1 VWQNZPASHLNLEM-WKSZPJAWSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CC(=O)OC;cO;cO[C@@H](C)OC;CO;coc;c=O IMPPAT3_PHYID017335 CID_129825756 Kaempferol-3,4'-o-dimethylether kaempferol-3,4’-o-dimethylether|kaempferol-3,4'-o-dimethylether CID_129825756 COCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O COCccO)cccc6O))c=O)cco6)cccccc6))O))))))O InChI=1S/C17H14O7/c1-23-7-10-11(19)6-12-13(14(10)20)15(21)16(22)17(24-12)8-2-4-9(18)5-3-8/h2-6,18-20,22H,7H2,1H3 XPMQYGOBKCZILB-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 COC;cO;c=O;coc IMPPAT3_PHYID017336 CID_16912 2,2-Dimethyl-1-hexanol 2,2-dimethychexanol CID_16912 ZINC000002038673 SCHEMBL887744 MolPort-020-915-599 CCCCC(CO)(C)C CCCCCCO))C)C InChI=1S/C8H18O/c1-4-5-6-8(2,3)7-9/h9H,4-7H2,1-3H3 GSSDZVRLQDXOPL-UHFFFAOYSA-N CO IMPPAT3_PHYID017337 CID_3701966 Benzene, (2-methoxy-1-propenyl)- 2-methoxy-1 -phenylprop-1-ene|2-methoxy-1 -phenyl-1 -propene CID_3701966 SCHEMBL7990626 COC(=Cc1ccccc1)C COC=Ccccccc6)))))))C InChI=1S/C10H12O/c1-9(11-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3 NYXONXCTWDTZDP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C(C)OC IMPPAT3_PHYID017338 CID_5373023 Mucronine D mucronine d|Mucronine D CID_5373023 CCC(C1NC(=O)C2C(CCN2C(=O)C(NC(=O)C(N(C)C)Cc2ccccc2)CC(C)C)Oc2cc(/C=C\NC1=O)c(OC)cc2)C CCCCNC=O)CCCCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))CCC)C))))))))Occc/C=C\NC%13=O)))))cOC))cc6))))))))))))C InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16- YTPWZBXRZAQHQB-VLGSPTGOSA-N CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)CCC(C)C21)C3 OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)CNC(O)C21)C3 O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 c/C=C\NC(=O)C;cOC;CNC(=O)C;CC(=O)N(C)C;CNC(C)=O;CN(C)C IMPPAT3_PHYID017339 CID_101798848 (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide nummularine b|nummularine b CID_101798848 ZINC000238731419 CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1cc(O2)ccc1OC)C(C)C)C CN[C@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=C\cccO%13)ccc6OC)))))))))))))))))))))CC)C)))))C InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24-,26-,27-,28-/m0/s1 ZAVCUVYFGQXSRX-FZIJLZBSSA-N CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC;cOC;CNC(C)=O;CN(C(C)=O)C;CNC(=O)C;c/C=C\NC(=O)C IMPPAT3_PHYID017340 CID_5281595 Sativanine B sativanine b|Sativanine B CID_5281595 CHEBI:9040 CCCCC1N(C)CN(C1=O)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2 CCCCCNC)CNC5=O))[C@@H]C=O)N[C@@H]CC)C))C=O)N/C=C\ccccO[C@@H]%14cccccc6))))))))cc6 InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1 WAYZHHGAMCRHBA-TYLJBMGJSA-N CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(C2CCCC2C)C(C)CC1 OC1CNC(O)C(N2CNCC2O)C(C2CCCCC2)OC2CCC(CCN1)CC2 O=C1CNC(=O)C(N2CNCC2=O)C(c2ccccc2)Oc2ccc(cc2)C=CN1 CN1CC(=O)N(C)C1;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017341 CID_101419713 (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione sativanine d|Sativanine D CID_101419713 CCC(C1NC(=O)C2C(CCN2C(=O)C(N2CN(C(C2=O)C)C)C(C)C)OC2=CC=C(C(/C=C\NC1=O)C2)OC)C CCCCNC=O)CCCCN5C=O)CNCNCC5=O))C))C))))CC)C)))))))OC=CC=CC/C=C\NC%15=O)))))C6))OC))))))))))))C InChI=1S/C30H45N5O6/c1-8-18(4)24-27(36)31-13-11-20-15-21(9-10-22(20)40-7)41-23-12-14-34(26(23)28(37)32-24)30(39)25(17(2)3)35-16-33(6)19(5)29(35)38/h9-11,13,17-20,23-26H,8,12,14-16H2,1-7H3,(H,31,36)(H,32,37)/b13-11- UXKBFRKXLIYCTE-QBFSEMIESA-N CC1CCCC2CCCC(C2)CC2CCC(C(C)CC3CCCC3C)C2C(C)CC1 OC1CNC(O)C2C(CCN2C(O)CN2CNCC2O)OC2CCCC(CCN1)C2 O=C1CNC(=O)C2C(CCN2C(=O)CN2CNCC2=O)OC2=CC=CC(C=CN1)C2 CNC(=O)C;CC(=O)N(C)C;CN1CC(=O)N(C)C1;COC1=CC=C(OC)CC1;C/C=C\NC(=O)C IMPPAT3_PHYID017342 CAS_98618-05-4 Sativanine E sativanine e|Sativanine E COc1ccc2cc1/C=C\N=C(O)C(CC(C)C)N=C(C1C(O2)N(CC1)C(=O)C(N(C)C)Cc1c[nH]c2c1cccc2)O COcccccc6/C=C\N=CO)CCCC)C)))N=CCCO%13)NCC5))C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))O InChI=1S/C33H41N5O5/c1-20(2)16-27-31(40)34-14-12-21-17-23(10-11-29(21)42-5)43-33-25(30(39)36-27)13-15-38(33)32(41)28(37(3)4)18-22-19-35-26-9-7-6-8-24(22)26/h6-12,14,17,19-20,25,27-28,33,35H,13,15-16,18H2,1-5H3,(H,34,40)(H,36,39)/b14-12- LKAZEMIPQBVLHK-OWBHPGMISA-N CC(CCC1CCC2CCCCC21)C1CCC2CCCCCCCC3CCCC(C3)CC21 OC(CCC1CNC2CCCCC12)N1CCC2CNCCNCCC3CCCC(C3)OC21 O=C(CCc1c[nH]c2ccccc12)N1CCC2C=NCC=NC=Cc3cccc(c3)OC21 cOC;c[nH]c;c/C=C\N=C(O)C;CN=C(O)C;cOC(C)N(C(C)=O)C;CN(C)C IMPPAT3_PHYID017343 CID_102156891 Sativanine F sativanine f|Sativanine F CID_102156891 O=CNC(C(=O)NC(C(=O)N1CCC2C1C(=O)NC(Cc1ccccc1)C(=O)N/C=C\c1cc(O2)ccc1OC)C(C)C)C(C)C O=CNCC=O)NCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=C\cccO%13)ccc6OC)))))))))))))))))))))CC)C)))))CC)C InChI=1S/C34H43N5O7/c1-20(2)28(36-19-40)32(42)38-29(21(3)4)34(44)39-16-14-27-30(39)33(43)37-25(17-22-9-7-6-8-10-22)31(41)35-15-13-23-18-24(46-27)11-12-26(23)45-5/h6-13,15,18-21,25,27-30H,14,16-17H2,1-5H3,(H,35,41)(H,36,40)(H,37,43)(H,38,42)/b15-13- IQWBDDWQXYWYTP-SQFISAMPSA-N CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC=O;CNC(C)=O;CC(=O)N(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017344 CID_135398570 Cyclic guanosine monophosphate cyclic gmp CID_135398570 CHEMBL395336 CHEBI:16356 ZINC000004095501 H2D2X058MU SCHEMBL738 MolPort-027-950-785 O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O O[C@@H][C@@H]OP=O)O)OC[C@H]6O[C@H]9ncncc5ncN)[nH]c6=O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N CC1CCC2CC(C3CCC4C(C)CCCC43)CC2C1 OC1NCNC2C1NCN2C1CC2OP(O)OCC2O1 O=c1[nH]cnc2c1ncn2C1CC2O[PH](=O)OCC2O1 CO;COP(=O)(O)OC;COC;cn(C)c;cnc;cN;c[nH]c;c=O IMPPAT3_PHYID017345 CID_51346169 JujubosideA jujuboside a|jujuboside a CID_51346169 MolPort-020-005-650 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1 KVKRFLVYJLIZFD-OQVAHBRNSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID017346 CID_21672700 Colubrinic acid colubrinic acid|Zizyberanalic acid|zizyberanalic acid CID_21672700 CHEMBL470503 CHEBI:67591 ZINC000044406130 O=C[C@@H]1[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C O=C[C@@H][C@@H]O)C[C@H][C@@]5C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))))C)C InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1 SLWJVQQNDGLXTK-IMBMMKFRSA-N C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 CC=O;CO;C=C(C)C;CC(=O)O IMPPAT3_PHYID017347 CID_161352 Ceanothic acid ceanothic acid CID_161352 CHEMBL491069 ZINC000044352451 38P86ZU018 SCHEMBL965383 MolPort-035-706-375 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@@H]C=O)O))[C@@H]C5C)C))O)))))))))))))C=O)O InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1 WLCHQSHZHFLMJH-VILVJDKQSA-N C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 CC(=O)O;C=C(C)C;CO IMPPAT3_PHYID017348 CID_101277353 Zizogenin zizogenin|Zizogenin CID_101277353 C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(O)[C@@H]3[C@]([C@H]1CC2=O)(C)CC(C(=O)C3)O)C C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCO)[C@@H][C@][C@H]6CC%10=O))))C)CCC=O)C6))O)))))))))C InChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-19,21-22,24,28,30H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19?,21?,22+,24+,25-,26-,27-/m1/s1 DKHVHVHOBHDUML-DSKKPXBBSA-N CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)C1 OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1 O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1 CO[C@@](C)(C)OC;CO;CC(=O)C IMPPAT3_PHYID017349 CID_5281582 Amphibine B amphibine b CID_5281582 CHEBI:2681 ZINC000004098484 CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)NC(=O)[C@@H](N(C)C)Cc1ccccc1)C CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))NC=O)[C@@H]NC)C))Ccccccc6)))))))))))C InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 BZXBQQGSSIQELG-HVQQJYASSA-N CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCC(CCCC(C)C(CC4CCCCC4)CC(C)C21)CC3 OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCC(CCNC(O)C(CC4CCCCC4)NC(O)C21)CC3 O=C(CCc1ccccc1)NCC(=O)N1CCC2Oc3ccc(cc3)C=CNC(=O)C(Cc3ccccc3)NC(=O)C21 CNC(C)=O;CN(C(C)=O)C;CN(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017350 CID_12306074 N-[1-[(13E)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide amphibine d CID_12306074 CCC(C(C(=O)N1CCC2C1C(=O)NC(C(CC)C)C(=O)N/C=C\c1ccc(O2)cc1)NC(=O)C(N(C)C)Cc1ccccc1)C CCCCC=O)NCCCC5C=O)NCCCC))C))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))Ccccccc6)))))))))))C InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18- VNEXXKFUERBRNG-ZZEZOPTASA-N CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCC(CCCC(C)CCC(C)C21)CC3 OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCC(CCNC(O)CNC(O)C21)CC3 O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1 CNC(C)=O;CN(C)C;CC(=O)N(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017351 CID_5369298 5,8-Ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecine-12,15(1H,11H)-dione, 2,3,3a,13,14,15a-hexahydro-1-[3-methyl-2-(methylamino)-1-oxopentyl]-13-(phenylmethyl)- amphibine f CID_5369298 CNC(C(=O)N1CCC2C1C(=O)NC(Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)C(CC)C CNCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))CCC))C InChI=1S/C29H36N4O4/c1-4-19(2)25(30-3)29(36)33-17-15-24-26(33)28(35)32-23(18-21-8-6-5-7-9-21)27(34)31-16-14-20-10-12-22(37-24)13-11-20/h5-14,16,19,23-26,30H,4,15,17-18H2,1-3H3,(H,31,34)(H,32,35)/b16-14- KBJGCLMIERBXJA-PEZBUJJGSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC;CC(=O)N(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017352 CID_5319311 N-(1-{10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide mauritine a|Mauritine A|mauritine a CID_5319311 CC(C(C(=O)N1CCC2C1C(=O)NC(Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)NC(=O)C(N(C)C)C)C CCCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))C)))))C InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15- OGCOHPMZUTVUAD-ICFOKQHNSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC(C)=O;CC(=O)N(C)C;CN(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017353 CID_177424026 Mauritine c mauritine c|Mauritine C CID_177424026 CN[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)C(C)C CN[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))CC)C InChI=1S/C28H34N4O4/c1-18(2)24(29-3)28(35)32-16-14-23-25(32)27(34)31-22(17-20-7-5-4-6-8-20)26(33)30-15-13-19-9-11-21(36-23)12-10-19/h4-13,15,18,22-25,29H,14,16-17H2,1-3H3,(H,30,33)(H,31,34)/b15-13-/t22-,23-,24-,25-/m0/s1 PQMYDJKBJAJSEN-WHAOFZNWSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC;CN(C(C)=O)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017354 CID_102146051 (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide mauritine d|mauritinen d|Mauritine D|mauritine d CID_102146051 CC[C@H]([C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N(C)C)CC(C)C)Oc2ccc(/C=C\NC1=O)cc2)C CC[C@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)[C@@H]NC=O)[C@H][C@H]CC))C))NC)C)))))CCC)C))))))))Occcc/C=C\NC%14=O)))))cc6))))))))))))C InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+,29+/m1/s1 AOJOFALXLFIDNA-LPAABWEISA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1 OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2 O=C1CNC(=O)C2NCCC2Oc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;CN(C(C)=O)C;CNC(C)=O;CN(C)C;cOC IMPPAT3_PHYID017355 CID_57402357 Mauritine F mauritine f|mauritine f CID_57402357 CHEMBL1927952 CHEBI:69168 ZINC000073386251 CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)C(C)C)C CN[C@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))CC)C)))))C InChI=1S/C31H39N5O5/c1-19(2)26(35-28(37)20(3)32-4)31(40)36-17-15-25-27(36)30(39)34-24(18-22-8-6-5-7-9-22)29(38)33-16-14-21-10-12-23(41-25)13-11-21/h5-14,16,19-20,24-27,32H,15,17-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/b16-14-/t20-,24-,25-,26-,27-/m0/s1 SPSYCEMRUOEUCT-AYRKWDKNSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC;cOC;CNC(C)=O;CN(C(C)=O)C;CNC(=O)C;c/C=C\NC(=O)C IMPPAT3_PHYID017356 CID_51029223 Amphibine H amphibine h|amphibine-h|amphibine H CID_51029223 CHEBI:168861 COc1ccc2cc1/C=C\NC(=O)C(NC(=O)C1C(O2)CCN1C(=O)C(C(C)C)NC(=O)C(N(C)C)C)Cc1ccccc1 COcccccc6/C=C\NC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))C)))))))))))))Ccccccc6 InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14- KLYKBXVHBJWDJF-PEZBUJJGSA-N CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 cOC;CN(C)C;c/C=C\NC(=O)C;CNC(=O)C;CC(=O)N(C)C;CNC(C)=O IMPPAT3_PHYID017357 CID_177438829 Hysodricanine a Hysodricanine A|hysodricanine a CID_177438829 CCC(C(C(=O)NC(C(=O)N1CCC2C1C(=O)N1CCCC1C(=O)N/C=C\c1ccc(O2)cc1)Cc1ccccc1)N(C)C)C CCCCC=O)NCC=O)NCCCC5C=O)NCCCC5C=O)N/C=C\ccccO%17)cc6))))))))))))))))))))))Ccccccc6))))))))))NC)C)))C InChI=1S/C35H45N5O5/c1-5-23(2)30(38(3)4)33(42)37-27(22-25-10-7-6-8-11-25)34(43)40-21-18-29-31(40)35(44)39-20-9-12-28(39)32(41)36-19-17-24-13-15-26(45-29)16-14-24/h6-8,10-11,13-17,19,23,27-31H,5,9,12,18,20-22H2,1-4H3,(H,36,41)(H,37,42)/b19-17- YBMLXDHEGYEYIZ-ZPHPHTNESA-N CC1CCCC2CCC(CC2)CC2CCC(C(C)CCC3CCCCC3)C2C(C)C2CCCC12 OC1NCCC2CCC(CC2)OC2CCN(C(O)CCC3CCCCC3)C2C(O)N2CCCC12 O=C1NC=Cc2ccc(cc2)OC2CCN(C(=O)CCc3ccccc3)C2C(=O)N2CCCC12 CNC(C)=O;CC(=O)N(C)C;CN(C)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017358 CID_101316794 Jubanine A jubanine a|Jubanine A|jubanine a CID_101316794 CCC(C1NC(=O)C2C(CCN2C(=O)C(Cc2ccccc2)NC(=O)C(N(C)C)Cc2ccccc2)Oc2cc(/C=C\NC1=O)c(OC)cc2)C CCCCNC=O)CCCCN5C=O)CCcccccc6)))))))NC=O)CNC)C))Ccccccc6)))))))))))))))Occc/C=C\NC%13=O)))))cOC))cc6))))))))))))C InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19- YDFMRHVTUVJMHS-VZCXRCSSSA-N CC1CCCC2CCCC(C2)CC2CCC(C(C)C(CC(C)CCC3CCCCC3)CC3CCCCC3)C2C(C)CC1 OC1CNC(O)C2C(CCN2C(O)C(CC2CCCCC2)NC(O)CCC2CCCCC2)OC2CCCC(CCN1)C2 O=C1CNC(=O)C2C(CCN2C(=O)C(Cc2ccccc2)NC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 CNC(=O)C;cOC;c/C=C\NC(=O)C;CC(=O)N(C)C;CNC(C)=O;CN(C)C IMPPAT3_PHYID017359 CID_101316795 Jubanine B jubanine b|Jubanine B|jubanine b CID_101316795 COc1ccc2cc1/C=C\NC(=O)C(Cc1ccccc1)NC(=O)C1C(O2)CCN1C(=O)C(NC(=O)C(N(C)C)Cc1ccccc1)Cc1ccccc1 COcccccc6/C=C\NC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))Ccccccc6 InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21- FJSKSYVNULWVAZ-LNVKXUELSA-N CC(CCC1CCCCC1)CC(CC1CCCCC1)C(C)C1CCC2CC3CCCC(CCCC(C)C(CC4CCCCC4)CC(C)C21)C3 OC(CCC1CCCCC1)NC(CC1CCCCC1)C(O)N1CCC2OC3CCCC(CCNC(O)C(CC4CCCCC4)NC(O)C21)C3 O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C(Cc3ccccc3)NC(=O)C21 cOC;CNC(C)=O;CN(C)C;c/C=C\NC(=O)C;CNC(=O)C;CC(=O)N(C)C IMPPAT3_PHYID017360 CID_102004658 (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol jujuboside b1 CID_102004658 MolPort-044-754-186 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 OAVAUZCEOWCYCC-VPVNSZNYSA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID017361 CID_101427404 Mauritine H mauritine h|Mauritine H CID_101427404 CC(CC(C(=O)N1CCC2C1C(=O)NC(Cc1ccccc1)C(=O)N/C=C\c1ccc(O2)cc1)NC(=O)C(N(C)C)C)C CCCCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=C\ccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))C))))))C InChI=1S/C33H43N5O5/c1-21(2)19-27(36-30(39)22(3)37(4)5)33(42)38-18-16-28-29(38)32(41)35-26(20-24-9-7-6-8-10-24)31(40)34-17-15-23-11-13-25(43-28)14-12-23/h6-15,17,21-22,26-29H,16,18-20H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/b17-15- FBRBJYJDDIHXEZ-ICFOKQHNSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1 CNC(C)=O;CC(=O)N(C)C;CN(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017362 CID_131750852 Nummularine A nummularine a|Nummularine A|nummularine a CID_131750852 CHEBI:176271 CNC(C(=O)NC(C(=O)N1CCC2C1C(=O)NC(C(CC)C)C(=O)N/C=C\c1cc(O2)ccc1OC)CC(C)C)Cc1ccccc1 CNCC=O)NCC=O)NCCCC5C=O)NCCCC))C))C=O)N/C=C\cccO%13)ccc6OC)))))))))))))))))))))CCC)C))))))Ccccccc6 InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15- BZZQDUJJXJCFBF-ICFOKQHNSA-N CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)CCC(C)C21)C3 OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)CNC(O)C21)C3 O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 CNC;cOC;CNC(C)=O;CC(=O)N(C)C;CNC(=O)C;c/C=C\NC(=O)C IMPPAT3_PHYID017363 CID_3085285 Yuzirin Yuzirin|yuzirin CID_3085285 HYS6BR39QH COc1cc2ccnc(c2cc1O)Cc1ccc(cc1)O COcccccncc6cc%10O))))Ccccccc6))O InChI=1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3 XUCRLUHFLBPVRO-UHFFFAOYSA-N C1CCC(CC2CCCC3CCCCC32)CC1 C1CCC(CC2NCCC3CCCCC32)CC1 c1ccc(Cc2nccc3ccccc23)cc1 cOC;cO;cnc IMPPAT3_PHYID017364 CID_155692 Spinosin spinosin|Spinosin CID_155692 CHEBI:81360 ZINC000085539971 SCHEMBL2980651 MolPort-019-879-478 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccOC))cccc6O))c=O)cco6)cccccc6))O InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 VGGSULWDCMWZPO-ODEMIOGVSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 CO;c=O;COC;coc;CO[C@@H](C)OC;cO;cOC IMPPAT3_PHYID017365 CID_5316118 (11aR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 3-o-cis-p-coumaroylalphitolic acid CID_5316118 O=C(OC1C(O)C[C@]2(C(C1(C)C)CCC1(C2CCC2(C1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C)C)/C=C\c1ccc(cc1)O O=COCCO)C[C@]CC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C=O)O))))))C)))))C)))))C))))))/C=C\cccccc6))O InChI=1S/C40H56O6/c1-24(2)27-15-20-40(34(44)45)22-21-39(8)37(6)18-16-29-35(3,4)33(46-31(43)14-11-25-9-12-26(41)13-10-25)28(42)23-36(29,5)30(37)17-19-38(39,7)32(27)40/h9-14,27-30,32-33,41-42H,1,15-23H2,2-8H3,(H,44,45)/b14-11-/t27?,28?,29?,30?,32?,33?,36-,37?,38?,39?,40?/m0/s1 RNFUOEDBPUVMOC-FDLIQPMOSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 c/C=C\C(=O)OC;CC(=O)O;CO;cO;C=C(C)C IMPPAT3_PHYID017366 CID_14335962 3-beta-O-(trans-p-Coumaroyl)maslinic acid 3-o-trans-p-coumaroylmaslinic acid CID_14335962 ZINC000100158490 MolPort-039-338-855 O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O O=CO[C@H][C@H]O)C[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))/C=C/cccccc6))O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1 KWLOAKAXMOYBRK-DBNVPYPFSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 c/C=C/C(=O)OC;CC(=O)O;CO;cO;CC=C(C)C IMPPAT3_PHYID017367 CID_21123040 6-Deoxy-L-talose 6 deoxy-l-talose CID_21123040 ZINC000100052591 SCHEMBL570933 MolPort-044-561-774 O=C[C@@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O O=C[C@@H][C@@H][C@@H][C@@H]O)C))O))O))O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5+,6-/m0/s1 PNNNRSAQSRJVSB-AZGQCCRYSA-N CC=O;CO IMPPAT3_PHYID017368 CID_5316122 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 6-coumaroylspinosin CID_5316122 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))ccC)cccc6O))c=O)cco6)cccccc6))O InChI=1S/C38H40O17/c1-16-11-24-29(21(42)13-22(52-24)18-5-7-19(40)8-6-18)32(46)28(16)36-37(34(48)30(44)25(14-39)53-36)55-38-35(49)33(47)31(45)26(54-38)15-51-27(43)10-4-17-3-9-20(41)23(12-17)50-2/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 BJUUGDYAECNZGU-IHIXZLSHSA-N CC(CCC1CCCCC1)CCC1CCCC(CC2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)C1 OC(CCC1CCCCC1)OCC1CCCC(OC2CCCOC2C2CCC3OC(C4CCCCC4)CC(O)C3C2)O1 O=C(C=Cc1ccccc1)OCC1CCCC(OC2CCCOC2c2ccc3oc(-c4ccccc4)cc(=O)c3c2)O1 CO;COC;CO[C@@H](C)OC;c/C=C/C(=O)OC;cOC;cO;c=O;coc IMPPAT3_PHYID017369 CID_101709345 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate acetyljujuboside b CID_101709345 CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O CC=O)OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,48-,50-,51+,52-,53-,54-/m0/s1 JCNHTOHJIDUGID-MDSFCDLTSA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 COC(C)=O;CO[C@@H](C)OC;CO;CO[C@@H](OC)C;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID017370 CAS_159226-00-3 Jubanine C jubanine c CCC(C(C(=O)N1CCCC1C(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)N/C=C\c2ccc(OC1c1ccccc1)cc2)N(C)C)C CCCCC=O)NCCCC5C=O)NCC=O)NCCcccccc6)))))))C=O)N/C=C\ccccOC%14cccccc6))))))))cc6))))))))))))))))))))))NC)C)))C InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22- JMILOTKBOBTKBB-FCQUAONHSA-N CC(CC1C(C)CC(CC2CCCCC2)C(C)CCCC2CCC(CC2)CC1C1CCCCC1)C1CCCC1 OC(NC1C(O)NC(CC2CCCCC2)C(O)NCCC2CCC(CC2)OC1C1CCCCC1)C1CCCN1 O=C(NC1C(=O)NC(Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)OC1c1ccccc1)C1CCCN1 cOC;CC(=O)N(C)C;CNC(C)=O;CN(C)C;CNC(=O)C;c/C=C\NC(=O)C IMPPAT3_PHYID017371 CID_71448946 Jujuboside C jujuboside c CID_71448946 OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,53-,55-,56+,57-,58-,59-/m0/s1 GZXHBOYNBUVMSN-YHGAVMBVSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID017372 CAS_855184-67-7 Jujuboside E jujuboside e OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@H](C5)[C@@H]4[C@](C[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@H]C5)[C@@H]6[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)C)))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C64H106O31/c1-24(2)15-26(88-57-50(81)45(76)41(72)32(19-66)90-57)16-63(8,82)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27)17-30(37)86-23-64)92-58-53(95-56-49(80)43(74)38(69)25(3)87-56)51(29(68)21-84-58)93-59-52(94-55-47(78)39(70)28(67)20-83-55)46(77)42(73)33(91-59)22-85-54-48(79)44(75)40(71)31(18-65)89-54/h15,25-59,65-82H,9-14,16-23H2,1-8H3/t25-,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,61-,62+,63-,64-/m0/s1 BQSVADXFOOANST-COYTYRDNSA-N C1CCC(CCCCC2C3CCC4(C3)C2CCC2C3CCC(CC5CCCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)C5CC5CCCCC5)CC3CCC24)CC1 C1CCC(OCCCC2C3CC4(CO3)C2CCC2C3CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC3CCC24)OC1 C1CCC(OCCCC2C3CC4(CO3)C2CCC2C3CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC3CCC24)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;COC;CC(C)=CC IMPPAT3_PHYID017373 CID_5281592 Mucronine A mucronine a CID_5281592 CHEBI:7012 ZINC000004098495 CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2cc(/C=C\NC(=O)[C@@H](NC1=O)Cc1ccccc1)ccc2OC)N(C)C)C CC[C@@H][C@@H]NC=O)[C@H]Cccc/C=C\NC=O)[C@@H]NC%15=O)))Ccccccc6))))))))))))ccc6OC)))))))))NC)C))))))C InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1 ZGVZGFFCCVLGFC-BTIMGDGLSA-N CC1CCC(C)CC(CC2CCCCC2)C(C)CCCC2CCCC(CC1)C2 OC1CCC2CCCC(CCNC(O)C(CC3CCCCC3)NC(O)CN1)C2 O=C1CCc2cccc(c2)C=CNC(=O)C(Cc2ccccc2)NC(=O)CN1 CN(C)C;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017374 CID_44259428 Myricetin 3-rutinoside myricetin 3-o-rutinoside CID_44259428 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O OcccO)ccc6)occc6=O))O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/m0/s1 QCIILLDRJZPUDI-HSGFTUQLSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 cO;coc;c=O;cO[C@@H](C)OC;CO[C@@H](C)OC;CO IMPPAT3_PHYID017375 CID_71448943 Protojujuboside A protojujuboside a CID_71448943 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(CO)CC(=O)[C@@H]4[C@](C[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6CO))CC=O)[C@@H]5[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)C))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C64H106O32/c1-24(2)15-26(89-57-50(83)45(78)41(74)32(19-66)91-57)16-63(8,84)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27,23-67)17-28(37)68)93-58-53(96-56-49(82)43(76)38(71)25(3)88-56)51(30(70)21-86-58)94-59-52(95-55-47(80)39(72)29(69)20-85-55)46(79)42(75)33(92-59)22-87-54-48(81)44(77)40(73)31(18-65)90-54/h15,25-27,29-59,65-67,69-84H,9-14,16-23H2,1-8H3/t25-,26-,27+,29+,30-,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,61-,62+,63-,64-/m0/s1 DAYKIQFQZVAKAA-DJISZYPWSA-N CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)C1CCCCC1CCCCC1 OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 O=C1CC2C(CCC3C4CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)C;CC(C)=CC IMPPAT3_PHYID017376 CID_71448945 Protojujuboside B1 protojujuboside b1 CID_71448945 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(CO)CC(=O)[C@@H]3[C@](C[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6CO))CC=O)[C@@H]5[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)C))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/m0/s1 JWDBYPGADNNYPU-HFNHGWQBSA-N CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CCCCC6CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)C1CCCCC1CCCCC1 OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 O=C1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC(=O)C;CC(C)=CC IMPPAT3_PHYID017377 CID_102239804 (2S,3R)-N-[(3S,4S,7S,10E)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-methylpentanamide scutianine c CID_102239804 ZINC000238786050 CC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(O[C@H]1C(C)C)cc2)N(C)C)C CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=C\ccccO[C@H]%14CC)C))))cc6))))))))))))))))NC)C)))C InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28+/m1/s1 PFSHVBJLBKINQV-CQEYMGPISA-N CC1CCCC2CCC(CCCC(C)C(CC3CCCCC3)C1)CC2 OC1CCOC2CCC(CCNC(O)C(CC3CCCCC3)N1)CC2 O=C1CCOc2ccc(cc2)C=CNC(=O)C(Cc2ccccc2)N1 CN(C)C;CNC(C)=O;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017378 CID_101936049 Zizyberenalic acid zizyberenalic acid CID_101936049 CHEMBL3962148 ZINC000095099457 O=CC1=CC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C O=CC=CC[C@H][C@@]5C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))))C)C InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1 GUPQNHIGLNUBOG-XWZLEBTESA-N C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 C1=CC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CC=C(C=O)C;C=C(C)C;CC(=O)O IMPPAT3_PHYID017379 CID_6324833 Zizyphine A zizyphine a|Zizyphine A CID_6324833 CHEBI:10121 ZINC000095630242 CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=O)N/C=C\c1ccc(O2)cc1OC)NC(=O)[C@H]([C@H](CC)C)N(C)C)C CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)NCCC[C@H]5C=O)N/C=C\ccccO%17)cc6OC))))))))))))))))))))))))NC=O)[C@H][C@H]CC))C))NC)C))))))C InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1 NXCUAFMNFVTKHA-YEEQOOFQSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)C2CCCC12 OC1NCCC2CCC(CC2)OC2CCNC2C(O)N2CCCC12 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)N2CCCC12 CNC(C)=O;CN(C(C)=O)C;CN(C)C;CN(C)C(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017380 CID_441957 Ziziphin ziziphin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nChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 SPFBVQWRJFUDBB-FYBFSNJASA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6C(CC7CCCCC7)CCCC67CCC54C7)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1 CC(C)=CC;CO[C@](C)(C)OC;CO[C@@H](C)OC;CC(=O)OC;CO;CO[C@@H](OC)C IMPPAT3_PHYID017381 CID_92043344 Jujuboside D jujuboside d CID_92043344 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58+/m0/s1 KVKRFLVYJLIZFD-SWCBQSDFSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CO[C@@](C)(C)OC;CC(C)=CC IMPPAT3_PHYID017382 CID_521300 1-Hydroxybutan-2-one 1 -hydroxy-2-butanone CID_521300 CHEBI:88390 ZINC000002005854 M57N50D82D SCHEMBL43378 MolPort-003-894-583 CCC(=O)CO CCC=O)CO InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 GFAZHVHNLUBROE-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID017383 CID_10371 3-Pyridinecarboxaldehyde 3-pyridinecarboxaldehyde CID_10371 CHEMBL268493 CHEBI:28345 ZINC000000158588 840R4IDQ1T SCHEMBL55950 MolPort-000-139-967 O=Cc1cccnc1 O=Cccccnc6 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H QJZUKDFHGGYHMC-UHFFFAOYSA-N C1CCCCC1 C1CCNCC1 c1ccncc1 cC=O;cnc IMPPAT3_PHYID017384 CID_543977 7-Octenoic acid 7-octenoic acid CID_543977 ZINC000043781616 UMY8YV4JPR SCHEMBL481539 MolPort-023-213-092 C=CCCCCCC(=O)O C=CCCCCCC=O)O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10) OZYYQTRHHXLTKX-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID017385 CID_42607302 15R-PGA2 methyl ester, 15-acetate prostaglandin CID_42607302 CHEBI:168746 ZINC000102185384 CCCCC[C@@H](OC(=O)C)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC CCCCC[C@@H]OC=O)C)))/C=C/[C@H]C=CC=O)[C@@H]5C/C=C\CCCC=O)OC InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1 KURMKPDMINCWHJ-QPBHISEGSA-N CC1CCCC1 OC1CCCC1 O=C1C=CCC1 CC(=O)OC;C/C=C/C;O=C1C=CCC1;C/C=C\C;COC(C)=O IMPPAT3_PHYID017386 CID_101426140 (13Z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione nummularine r|Nummularine R CID_101426140 CCC(C1NC(=O)C2C(CCN2C(=O)C(N(C)C)Cc2c[nH]c3c2cccc3)Oc2cc(/C=C\NC1=O)c(OC)cc2)C CCCCNC=O)CCCCN5C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))Occc/C=C\NC%13=O)))))cOC))cc6))))))))))))C InChI=1S/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)/b15-13- ZBSVQPVKCVFMBL-SQFISAMPSA-N CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CCC4CCCCC43)C2C(C)CC1 OC1CNC(O)C2C(CCN2C(O)CCC2CNC3CCCCC23)OC2CCCC(CCN1)C2 O=C1CNC(=O)C2C(CCN2C(=O)CCc2c[nH]c3ccccc23)Oc2cccc(c2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;cOC;CC(=O)N(C)C;CN(C)C;c[nH]c IMPPAT3_PHYID017387 CID_5281581 Amphibine A amphibine a CID_5281581 CHEBI:2680 ZINC000004098483 CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2c[nH]c3c2cccc3)[C@@H](Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccc[nH]cc5cccc6)))))))))))))[C@@H]Occcc/C=C\NC%14=O)))))cc6)))))))CC)C)))))))C InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27-,28-,29-,30-/m0/s1 ZNUMAFXIQXNMMH-UZFRKIFNSA-N CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCC3CCCCC32)C(C)CC1 OC1CNC(O)C(NC(O)CCC2CNC3CCCCC23)COC2CCC(CCN1)CC2 O=C1CNC(=O)C(NC(=O)CCc2c[nH]c3ccccc23)COc2ccc(cc2)C=CN1 c/C=C\NC(=O)C;CNC(=O)C;CNC(C)=O;CN(C)C;c[nH]c;cOC IMPPAT3_PHYID017388 CID_5281588 Integerrenine integerrenine CID_5281588 CHEBI:5933 ZINC000004098491 CC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2)N(C)C)C CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=C\ccccO[C@@H]%14cccccc6))))))))cc6))))))))))))))))NC)C)))C InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28-/m1/s1 KGRSGRNSVOPQEA-NNQIDPCFSA-N CC1CCCC2CCC(CC2)CC(C2CCCCC2)CC(C)CC1 OC1CNC(O)CC(C2CCCCC2)OC2CCC(CCN1)CC2 O=C1CNC(=O)CC(c2ccccc2)Oc2ccc(cc2)C=CN1 CN(C)C;CNC(C)=O;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017389 CHEBI_7658 Nummularine F nummularine f CC[C@@H]([C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(/C=C\NC1=O)cc2)C CC[C@@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)CNC)C)))))))Occcc/C=C\NC%14=O)))))cc6))))))))))))C InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1 JPEVGZLXTREPOA-WRFCVBCGSA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1 OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2 O=C1CNC(=O)C2NCCC2Oc2ccc(cc2)C=CN1 CNC(=O)C;CC(=O)N(C)C;CN(C)C;cOC;c/C=C\NC(=O)C IMPPAT3_PHYID017390 CID_101204325 Nummularine H nummularine h|Nummularine H CID_101204325 CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2C1C(=O)N[C@@H](C(CC)C)C(=O)N/C=C\c1cc(O2)ccc1OC)Cc1ccccc1)Cc1ccccc1 CN[C@H]C=O)N[C@H]C=O)NCC[C@H]C5C=O)N[C@@H]CCC))C))C=O)N/C=C\cccO%13)ccc6OC)))))))))))))))))))))Ccccccc6))))))))))Ccccccc6 InChI=1S/C39H47N5O6/c1-5-25(2)34-37(46)41-20-18-28-24-29(16-17-32(28)49-4)50-33-19-21-44(35(33)38(47)43-34)39(48)31(23-27-14-10-7-11-15-27)42-36(45)30(40-3)22-26-12-8-6-9-13-26/h6-18,20,24-25,30-31,33-35,40H,5,19,21-23H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/b20-18-/t25?,30-,31-,33-,34-,35?/m0/s1 SNWHKTIWFKSSGY-XMBNXEJHSA-N CC1CCCC2CCCC(C2)CC2CCC(C(C)C(CC(C)CCC3CCCCC3)CC3CCCCC3)C2C(C)CC1 OC1CNC(O)C2C(CCN2C(O)C(CC2CCCCC2)NC(O)CCC2CCCCC2)OC2CCCC(CCN1)C2 O=C1CNC(=O)C2C(CCN2C(=O)C(Cc2ccccc2)NC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 CNC;cOC;CNC(C)=O;CN(C(C)=O)C;CC(=O)NC;c/C=C\NC(=O)C IMPPAT3_PHYID017391 CID_101421018 Nummularine K nummularine k|Nummularine K CID_101421018 CC(CC1NC(=O)C(NC(=O)C(N(C)C)C)C(Oc2ccc(/C=C\NC1=O)cc2)C(C)C)C CCCCNC=O)CNC=O)CNC)C))C))))COcccc/C=C\NC%14=O)))))cc6)))))))CC)C))))))))C InChI=1S/C25H38N4O4/c1-15(2)14-20-24(31)26-13-12-18-8-10-19(11-9-18)33-22(16(3)4)21(25(32)27-20)28-23(30)17(5)29(6)7/h8-13,15-17,20-22H,14H2,1-7H3,(H,26,31)(H,27,32)(H,28,30)/b13-12- SHRVBKXXKGVCPY-SEYXRHQNSA-N CC1CCCC2CCC(CCCC(C)CC1)CC2 OC1CCOC2CCC(CCNC(O)CN1)CC2 O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 CNC(=O)C;CNC(C)=O;CN(C)C;cOC;c/C=C\NC(=O)C IMPPAT3_PHYID017392 CID_101427782 Nummularine N nummularine n|Nummularine N CID_101427782 COc1ccc2cc1/C=C\NC(=O)C(NC(=O)C1C(O2)CCN1C(=O)C(C(C)C)NC(=O)CN(C)C)Cc1ccccc1 COcccccc6/C=C\NC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))))))))))))))Ccccccc6 InChI=1S/C32H41N5O6/c1-20(2)28(35-27(38)19-36(3)4)32(41)37-16-14-26-29(37)31(40)34-24(17-21-9-7-6-8-10-21)30(39)33-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18,20,24,26,28-29H,14,16-17,19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b15-13- WQTMHVRPBKCOPJ-SQFISAMPSA-N CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 cOC;CN(C)C;c/C=C\NC(=O)C;CNC(=O)C;CC(=O)N(C)C;CNC(C)=O IMPPAT3_PHYID017393 CID_6442884 Nummularine P Nummularine P CID_6442884 CNC(C(=O)NC(C(=O)N1CCC2C1C(=O)NC(CC(C)C)C(=O)N/C=C\c1cc(O2)ccc1OC)C(C)C)C CNCC=O)NCC=O)NCCCC5C=O)NCCCC)C)))C=O)N/C=C\cccO%13)ccc6OC)))))))))))))))))))))CC)C)))))C InChI=1S/C29H43N5O6/c1-16(2)14-21-27(36)31-12-10-19-15-20(8-9-22(19)39-7)40-23-11-13-34(25(23)28(37)32-21)29(38)24(17(3)4)33-26(35)18(5)30-6/h8-10,12,15-18,21,23-25,30H,11,13-14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35)/b12-10- GCQKZEBOTMIJGB-BENRWUELSA-N CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1 OC1CNC(O)C2NCCC2OC2CCCC(CCN1)C2 O=C1CNC(=O)C2NCCC2Oc2cccc(c2)C=CN1 CNC;cOC;CNC(C)=O;CC(=O)N(C)C;CNC(=O)C;c/C=C\NC(=O)C IMPPAT3_PHYID017394 CID_21122661 3alpha-Hydroxy-5alpha-spirostan-2,12-dione nummularogenin|Nummularogenin CID_21122661 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC(=O)[C@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC=O)[C@H]C6)O))))))))))C InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-20,22,24,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22-,24-,25-,26+,27+/m0/s1 SSJCBJPSMYGDDE-ZADHDCGQSA-N CC1CCC2CCC3C(CC(C)C4C5CC6(CCCCC6)CC5CC34)C2C1 OC1CCC2CCC3C(CC(O)C4C5CC6(CCCCO6)OC5CC34)C2C1 O=C1CCC2CCC3C(CC(=O)C4C5CC6(CCCCO6)OC5CC34)C2C1 CO[C@@](C)(C)OC;CC(=O)C;CO IMPPAT3_PHYID017395 CID_102469280 Zizyphine C zizyphine c|Zizyphine C CID_102469280 CC[C@@H]([C@@H](C(=O)N1CCC2C1C(=O)N1CCC[C@H]1C(=O)N/C=C/c1cc(O2)ccc1OC)NC(=O)[C@@H](N(C)C)Cc1ccccc1)C CC[C@@H][C@@H]C=O)NCCCC5C=O)NCCC[C@H]5C=O)N/C=C/cccO%16)ccc6OC))))))))))))))))))))))))NC=O)[C@@H]NC)C))Ccccccc6)))))))))))C InChI=1S/C36H47N5O6/c1-6-23(2)31(38-34(43)28(39(3)4)21-24-11-8-7-9-12-24)35(44)41-20-17-30-32(41)36(45)40-19-10-13-27(40)33(42)37-18-16-25-22-26(47-30)14-15-29(25)46-5/h7-9,11-12,14-16,18,22-23,27-28,30-32H,6,10,13,17,19-21H2,1-5H3,(H,37,42)(H,38,43)/b18-16+/t23-,27-,28-,30?,31-,32?/m0/s1 ASDABTDBYCJZRI-ZBGHSLQYSA-N CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCCC(CCCC(C)C4CCCC4C(C)C21)C3 OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)C4CCCN4C(O)C21)C3 O=C(CCc1ccccc1)NCC(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C3CCCN3C(=O)C21 CNC(C)=O;CN(C)C;CN(C(C)=O)C;CC(=O)N(C)C;c/C=C/NC(=O)C;cOC IMPPAT3_PHYID017396 CID_11953941 Zizyphine F zizyphine f|Zizyphine F CID_11953941 CHEBI:10122 ZINC000004098504 CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=O)N/C=C\c1ccc(O2)cc1O)NC(=O)[C@H]([C@H](CC)C)N(C)C)C CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)NCCC[C@H]5C=O)N/C=C\ccccO%17)cc6O)))))))))))))))))))))))NC=O)[C@H][C@H]CC))C))NC)C))))))C InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 BRUITOXHBSVJME-IIMYRAIISA-N CC1CCCC2CCC(CC2)CC2CCCC2C(C)C2CCCC12 OC1NCCC2CCC(CC2)OC2CCNC2C(O)N2CCCC12 O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)N2CCCC12 CNC(C)=O;CN(C(C)=O)C;CN(C)C;CN(C)C(=O)C;c/C=C\NC(=O)C;cOC;cO IMPPAT3_PHYID017397 CID_102151885 Rugosanine B rugosanine b|Rugosanine B CID_102151885 COc1ccc2cc1/C=C\NC(=O)C(Cc1ccccc1)NC(=O)C1C(O2)CCN1C(=O)C(N(C)C)Cc1cc2c([nH]1)cccc2 COcccccc6/C=C\NC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC)C))Ccccc[nH]5)cccc6 InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15- WEFMVTTVBXAYDD-ICFOKQHNSA-N CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CC4CCCCC4C3)C2C(C)CC1CC1CCCCC1 OC1NCCC2CCCC(C2)OC2CCN(C(O)CCC3CC4CCCCC4N3)C2C(O)NC1CC1CCCCC1 O=C1NC=Cc2cccc(c2)OC2CCN(C(=O)CCc3cc4ccccc4[nH]3)C2C(=O)NC1Cc1ccccc1 cOC;CN(C)C;c/C=C\NC(=O)C;c[nH]c;CNC(=O)C;CC(=O)N(C)C IMPPAT3_PHYID017398 CID_13993264 Erythrodiol-3-caffeate erythrodiol-3-caffeate|erythrodiol-3-caffeate|erythrodiol-3-caffeate CID_13993264 C7LY4E9N7N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]2CC(CC1)(C)C)C OC[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)/C=C/cccccc6)O))O))))))))))))))))))))[C@@H]6CCCC%10))C)C)))))C InChI=1S/C39H56O5/c1-34(2)18-20-39(24-40)21-19-37(6)26(27(39)23-34)10-12-31-36(5)16-15-32(35(3,4)30(36)14-17-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-11,13,22,27,30-32,40-42H,12,14-21,23-24H2,1-7H3/b13-9+/t27-,30-,31+,32-,36-,37+,38+,39+/m0/s1 NPRKWCDSDHHADP-IFMOQUEQSA-N CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 CO;cO;CC=C(C)C;c/C=C/C(=O)OC IMPPAT3_PHYID017399 CID_44567011 Zygophyloside B zygophyloside b|Zygophyloside B CID_44567011 CHEMBL505504 ZINC000169361284 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1 QRVJUIRVDGCRAH-KZNIDIGNSA-N CC(CC1CCCCC1)C12CCC3CCCCC3C1CCC1C3CCC(CC4CCCCC4)CC3CCC12 OC(OC1CCCCO1)C12CCC3CCCCC3C1CCC1C3CCC(OC4CCCCO4)CC3CCC12 O=C(OC1CCCCO1)C12CCC3CCCCC3C1=CCC1C3CCC(OC4CCCCO4)CC3CCC12 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID017400 CID_14194010 (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid zygophyloside e|Zygophyloside E CID_14194010 CHEMBL501302 ZINC000096171514 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))C=O)O)))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C42H66O15/c1-19-9-14-41(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)15-16-42(36(51)52)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1 LDCLXZSKVDYDBF-DTJUAWDLSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@H](OC(C)=O)C;CC(=O)O IMPPAT3_PHYID017401 CID_119852 Myrtanyl acetate myrtanyl acetate CID_119852 SCHEMBL11200423 CC(=O)OCC1CCC2CC1C2(C)C CC=O)OCCCCCCC6C4C)C InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3 UWHRPSXEBAXLDR-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 COC(C)=O IMPPAT3_PHYID017402 CID_91751309 Himachalenol himachalenol CID_91751309 OCC1(C)CCCC(=C2C1C=C(C)CC2)C OCCC)CCCC=CC7C=CC)CC6))))))C InChI=1S/C15H24O/c1-11-6-7-13-12(2)5-4-8-15(3,10-16)14(13)9-11/h9,14,16H,4-8,10H2,1-3H3 WQWZZNAYNUIRFF-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCCCC2CC1 C1=CC2CCCCC=C2CC1 CO;CC(=C(C)C)C;CC=C(C)C IMPPAT3_PHYID017403 CID_11149974 Isocembrene isocembrene CID_11149974 C/C/1=C/CC/C(=C/CCC(=C)/C=C/C(CC1)C(C)C)/C C/C=C/CC/C=C/CCC=C)/C=C/CCC\%14))CC)C)))))))))/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12+,17-8+,19-11- VYWGLUCGRVXWKB-YWIRQUKISA-N CC1CCCCCCCCCCCCC1 CC1CCCCCCCCCCCCC1 C=C1C=CCCCC=CCCC=CCC1 C/C=C(/C)C;C/C=C(\C)C;C=C(C)/C=C/C IMPPAT3_PHYID017404 CID_221118 Neoabietic acid neoabietic acid CID_221118 CHEBI:29653 ZINC000004102265 8I5YI4CXJ7 SCHEMBL1439573 CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C CC=CCC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O)))))))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 KGMSWPSAVZAMKR-ONCXSQPRSA-N CC1CCC2C(CCC3CCCCC32)C1 CC1CCC2C(CCC3CCCCC32)C1 C=C1C=C2CCC3CCCCC3C2CC1 CC(=CC(=C(C)C)C)C;CC(=O)O IMPPAT3_PHYID017405 CID_443613 Palustric acid palustric acid|Palustric acid CID_443613 CHEBI:29660 A2QAG30V3T SCHEMBL151741 CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C CCC=CC=CCC6))[C@@]C)CCC[C@@][C@@H]6CC%10)))C)C=O)O)))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 MLBYBBUZURKHAW-MISYRCLQSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=C(CC1)C1CCCCC1CC2 CC1=CC(=C(C)CC1)C;CC(=O)O IMPPAT3_PHYID017406 CID_14396628 Epijuvabiol epijuvabiol CID_14396628 ZINC000014444447 COC(=O)C1=CC[C@@H](CC1)[C@H](C[C@H](CC(C)C)O)C COC=O)C=CC[C@@H]CC6))[C@H]C[C@H]CCC)C)))O)))C InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3/t12-,13-,15-/m0/s1 KVQQCXYORPHUQU-YDHLFZDLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C(=O)OC)C;CO IMPPAT3_PHYID017407 CID_21680353 Dehydroabietinol acetate 18-acetoxyabieta-8,11,13-triene CID_21680353 CHEMBL1080193 ZINC000013302974 CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C CC=O)OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C InChI=1S/C22H32O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h7,9,13,15,20H,6,8,10-12,14H2,1-5H3/t20-,21-,22+/m0/s1 SNKPCSRNBVWIIG-FDFHNCONSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCC1CCCCC21 COC(C)=O IMPPAT3_PHYID017408 CID_10022393 (7R)-7-Hydroxylariciresinol 7'r-7'-hydroxy-lariciresinol CID_10022393 CHEMBL1668112 CHEBI:70195 ZINC000034096579 OC[C@@H]1[C@H](OC[C@@H]1[C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O OC[C@@H][C@H]OC[C@@H]5[C@H]cccccc6)OC)))O)))))O)))))cccccc6)OC)))O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1 MWQRAOGWLXTMIC-WZBLMQSHSA-N C1CCC(CC2CCC(C3CCCCC3)C2)CC1 C1CCC(CC2COC(C3CCCCC3)C2)CC1 c1ccc(CC2COC(c3ccccc3)C2)cc1 CO;COC;cOC;cO IMPPAT3_PHYID017409 CID_61204 6-Hexyltetrahydro-2H-pyran-2-one δ-undecalactone CID_61204 CHEMBL372447 CHEBI:171846 ERL32M2M38 SCHEMBL1132045 MolPort-003-929-325 CCCCCCC1CCCC(=O)O1 CCCCCCCCCCC=O)O6 InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3 YZRXRLLRSPQHDK-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1CCCCO1 COC(=O)C IMPPAT3_PHYID017410 CID_79523 Methyl 4-methoxysalicylate methyl 4-methoxy-salicylate CID_79523 CHEMBL502178 ZINC000000388438 SCHEMBL294143 MolPort-001-770-614 COc1ccc(c(c1)O)C(=O)OC COcccccc6)O))C=O)OC InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3 ZICRWXFGZCVTBZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;cC(=O)OC IMPPAT3_PHYID017411 CID_556537 Cycloheptanol, 1-methyl-2-methylene- cycloheptanol,1-methyl-2-methylene CID_556537 C=C1CCCCCC1(C)O C=CCCCCCC7C)O InChI=1S/C9H16O/c1-8-6-4-3-5-7-9(8,2)10/h10H,1,3-7H2,2H3 BYHLGMHSLROREH-UHFFFAOYSA-N CC1CCCCCC1 CC1CCCCCC1 C=C1CCCCCC1 C=C(C)C;CO IMPPAT3_PHYID017412 CID_543405 13-Tetradecanolide tetradecan13olide CID_543405 SCHEMBL3090419 CC1CCCCCCCCCCCC(=O)O1 CCCCCCCCCCCCCC=O)O%14 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 FGDBANZBXSVCEG-UHFFFAOYSA-N CC1CCCCCCCCCCCCC1 OC1CCCCCCCCCCCCO1 O=C1CCCCCCCCCCCCO1 COC(=O)C IMPPAT3_PHYID017413 CID_89314 1,2-Octadecanediol 1,2-octadecanediol CID_89314 CHEBI:84956 9J9GD77RJI SCHEMBL439709 CCCCCCCCCCCCCCCCC(CO)O CCCCCCCCCCCCCCCCCCO))O InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3 XWAMHGPDZOVVND-UHFFFAOYSA-N CO IMPPAT3_PHYID017414 CID_10441 10-Nonadecanone 10-nonadecanone|nonadecanone-10 CID_10441 ZINC000070454152 SCHEMBL168850 MolPort-001-787-657 CCCCCCCCCC(=O)CCCCCCCCC CCCCCCCCCC=O)CCCCCCCCC InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 YUPOCHDBBHTUBJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017415 CID_135403802 Hematein hematine CID_135403802 CHEMBL1730100 O=C1C=CC2=C3c4cc(O)c(cc4CC3(COC2=C1O)O)O O=CC=CC=CcccO)ccc6CC9COC%13=C%17O)))))O)))))O InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2 HNNSUZPWERIYIL-UHFFFAOYSA-N CC1CCC2C(CCC3CC4CCCCC4C32)C1 OC1CCC2C(C1)OCC1CC3CCCCC3C12 O=C1C=CC2=C3c4ccccc4CC3COC2=C1 cC1=C2C=CC(=O)C(O)=C2OCC1;cO;CO IMPPAT3_PHYID017416 CID_158203 Ancistrocline ancistrocline CID_158203 COc1cc(O)c(c2c1C(C)N(C)C(C2)C)c1c(C)cc(c2c1cccc2OC)OC COcccO)ccc6CC)NC)CC6)C))))))ccC)cccc6cccc6OC))))))))OC InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3 DJKKAJMAHBJDCM-UHFFFAOYSA-N C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 cOC;cO;CN(C)C IMPPAT3_PHYID017417 CID_78879 3-Methyl-3-butenyl acetate 3-methyl-3-butenylacetate CID_78879 CHEBI:173495 ZINC000004825506 962IG82H5B SCHEMBL1269971 CC(=C)CCOC(=O)C CC=C)CCOC=O)C InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3 OCUAPVNNQFAQSM-UHFFFAOYSA-N C=C(C)C;COC(C)=O IMPPAT3_PHYID017418 CID_568306 Methyl 2-ethylhexadecanoate methyl 2-ethylhexadecanoate CID_568306 SCHEMBL2530669 CCCCCCCCCCCCCCC(C(=O)OC)CC CCCCCCCCCCCCCCCC=O)OC)))CC InChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(5-2)19(20)21-3/h18H,4-17H2,1-3H3 BESGMZFZENNPGE-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017419 CID_26312 Dihydro-4,4-dimethyl-2(3H)-furanone dihydro-4,4-dimethyl-2(3h)-furanone CID_26312 CHEBI:88831 ZINC000005447707 SCHEMBL45972 MolPort-028-948-920 O=C1OCC(C1)(C)C O=COCCC5)C)C InChI=1S/C6H10O2/c1-6(2)3-5(7)8-4-6/h3-4H2,1-2H3 LZAKUZBAAQDJCF-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID017420 CID_10085878 Argentinine argentinine CID_10085878 CHEMBL458139 COc1c(O)cc(c2c1c1ccccc1cc2)CCN(C)C COccO)cccc6cccccc6cc%10))))))))))CCNC)C InChI=1S/C19H21NO2/c1-20(2)11-10-14-12-17(21)19(22-3)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,21H,10-11H2,1-3H3 HCXNUWJYBNHDAE-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)ccc1ccccc12 cOC;CN(C)C;cO IMPPAT3_PHYID017421 CID_355646 3-Methoxyphenanthrene-1,4-dione annoquinone a CID_355646 CHEMBL510399 ZINC000001611275 COC1=CC(=O)c2c(C1=O)c1ccccc1cc2 COC=CC=O)ccC6=O))cccccc6cc%10 InChI=1S/C15H10O3/c1-18-13-8-12(16)11-7-6-9-4-2-3-5-10(9)14(11)15(13)17/h2-8H,1H3 BTIQIBXDCYXMBX-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1CCCCC12 OC1CCC(O)C2C1CCC1CCCCC12 O=C1C=CC(=O)c2c1ccc1ccccc21 COC1=CC(=O)ccC1=O IMPPAT3_PHYID017422 CID_182658 Borrerine borrerine CID_182658 CHEBI:3155 SCHEMBL15133429 CC(=CC1N(C)CCc2c1[nH]c1c2cccc1)C CC=CCNC)CCcc6[nH]cc5cccc6))))))))))))))C InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 RCNFEGDNDAQFRX-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)NC1CNCCC12 c1ccc2c3c([nH]c2c1)CNCC3 CC=C(C)C;c[nH]c;CN(C)C IMPPAT3_PHYID017423 CID_442020 Borreverine borreverine CID_442020 CHEMBL4163038 CHEBI:3156 ZINC000004097888 CNCCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CCN4C)c1ccccc1N3)C=C(CC2(C)C)C CNCCccccccc6[nH]c9[C@@H][C@@H][C@@H][C@][C@]5CCN5C))))cccccc6N9)))))))))C=CCC6C)C)))C InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1 PHMBUGRSZKDHNS-QGEDZZHQSA-N C1CCC2CC(C3C4CCCCC4C45CCCC34C3CCCCC3C5)CC2C1 C1CCC2NC(C3C4CCCCC4C45NCCC34C3CCCCC3N5)CC2C1 C1=CC2C(CC1)C(c1cc3ccccc3[nH]1)C13CCNC21Nc1ccccc13 CNC;c[nH]c;cN[C@@](C)(C)N(C)C;CC(C)=CC IMPPAT3_PHYID017424 CID_432920 N-methyl-2-[2-[7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]ethanamine isoborreverine CID_432920 CNCCc1c2ccccc2[nH]c1C1n2c3ccccc3c(c2C2C1C(C)(C)CC(=C2)C)CCNC CNCCccccccc6[nH]c9Cncccccc6cc9CC%12CC)C)CC=C6)C)))))))CCNC InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3 FBZQUXDSJCSNQP-UHFFFAOYSA-N C1CCC2CC(C3C4CCCCC4C4CC5CCCCC5C43)CC2C1 C1CCC2NC(C3C4CCCCC4C4CC5CCCCC5N43)CC2C1 C1=CC2c3cc4ccccc4n3C(c3cc4ccccc4[nH]3)C2CC1 CNC;c[nH]c;cn(c)C;CC=C(C)C IMPPAT3_PHYID017425 CID_5281514 Buddledin A buddledin a CID_5281514 CHEMBL485981 CHEBI:3206 CC(=O)O[C@H]1C(=O)/C(=C/CCC(=C)[C@@H]2[C@@H]1C(C2)(C)C)/C CC=O)O[C@H]C=O)/C=C/CCC=C)[C@@H][C@@H]9CC4)C)C))))))))/C InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 SXWKLEULMBLXJM-PCRFWOPQSA-N CC1CCCCC(C)C2CCC2C1 CC1CCCCC(O)CC2CCC12 C=C1CCC=CC(=O)CC2CCC12 CC(=O)OC;C/C=C(\C)C(=O)C;C=C(C)C IMPPAT3_PHYID017426 CID_6443194 (1R,2R,4Z,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one buddledin b CID_6443194 ZINC000105386670 C=C1CC/C=C(\C(=O)[C@@H]([C@@H]2[C@@H]1CC2(C)C)O)/C C=CCC/C=C\C=O)[C@@H][C@@H][C@@H]9CC4C)C)))))O)))/C InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7-/t11-,12+,14-/m1/s1 AXGJIHAKGFPXOX-VBRKHYKASA-N CC1CCCCC(C)C2CCC2C1 CC1CCCCC(O)CC2CCC12 C=C1CCC=CC(=O)CC2CCC12 C=C(C)C;C/C=C(/C)C(=O)C;CO IMPPAT3_PHYID017427 CID_5352042 Buddledin C buddledin c CID_5352042 CHEMBL465682 ZINC000031768642 C=C1CC/C=C(/C(=O)C[C@@H]2[C@@H]1CC2(C)C)\C C=CCC/C=C/C=O)C[C@@H][C@@H]9CC4C)C)))))))\C InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+/t12-,13-/m1/s1 KXSUIPOSVGSLQP-PGJRDNSLSA-N CC1CCCCC(C)C2CCC2C1 CC1CCCCC(O)CC2CCC12 C=C1CCC=CC(=O)CC2CCC12 C=C(C)C;C/C=C(\C)C(=O)C IMPPAT3_PHYID017428 CID_9895632 Jionoside D jionoside d CID_9895632 CHEMBL555710 OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 WKQLGHCWJNLUKK-CPPDSBOHSA-N CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 CO;CO[C@@H](C)OC;cO;cOC;c/C=C/C(=O)OC IMPPAT3_PHYID017429 CID_23757181 Angoroside C angoroside c CID_23757181 ZINC000095786128 8G0I99W72T MolPort-001-740-638 COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O COcccccc6O)))CCO[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)OC)))O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1 KLQXMRBGMLHBBQ-DQTDZZOCSA-N CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 cOC;cO;CO[C@@H](C)OC;CO;c/C=C/C(=O)OC IMPPAT3_PHYID017430 CID_15736297 Tristin tristin CID_15736297 CHEMBL471504 ZINC000013340225 SCHEMBL18563073 MolPort-029-942-928 COc1cc(CCc2cc(O)cc(c2)O)ccc1O COcccCCcccO)ccc6)O))))))))ccc6O InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 KPFFMALTIRFAHW-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cOC;cO IMPPAT3_PHYID017431 CID_185914 Dihydroresveratrol dihydroresveratrol CID_185914 CHEMBL111234 CHEBI:4582 ZINC000000899123 CBY43AY0TT SCHEMBL716856 MolPort-035-706-156 Oc1ccc(cc1)CCc1cc(O)cc(c1)O Occcccc6))CCcccO)ccc6)O InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 HITJFUSPLYBJPE-UHFFFAOYSA-N C1CCC(CCC2CCCCC2)CC1 C1CCC(CCC2CCCCC2)CC1 c1ccc(CCc2ccccc2)cc1 cO IMPPAT3_PHYID017432 CID_5468622 Buxamine A buxamine a CID_5468622 CHEMBL1651047 CHEBI:70428 ZINC000006005408 CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C CN[C@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H]C=C7)CC[C@@H]C6C)C))NC)C))))))))))))))C)))))C))C InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1 ZUILVKYUNYJWMV-JTRBZCFYSA-N C1CCC2CC3CCC4CCCC4C3CCC2C1 C1CCC2CC3CCC4CCCC4C3CCC2C1 C1=C2CCCCC2CCC2C1=CCC1CCCC12 CN(C)C;CC=C(C)C=C(C)C IMPPAT3_PHYID017433 CID_45267063 Cyclomicrobuxinine cyclomicrobuxinine CID_45267063 CHEMBL563163 CN[C@H]1CC[C@]23C(C1=C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2C(=O)C)O)C CN[C@H]CC[C@@]CC6=C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5C=O)C)))O))))C InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16?,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1 KTASKRCJBXZGMH-PQSHAYBESA-N CC1CCCC23CC24CCC2CCCC2C4CCC13 CC1CCCC23CC24CCC2CCCC2C4CCC13 C=C1CCCC23CC24CCC2CCCC2C4CCC13 CNC;C=C(C)C;CC(C)=O;CO IMPPAT3_PHYID017434 CID_188866 Buxaminone buxaminone CID_188866 CN([C@H]1CCC2=CC3=CC[C@]4([C@@]([C@@H]3CC[C@H]2C1(C)C)(C)CC[C@@H]4C(=O)C)C)C CN[C@H]CCC=CC=CC[C@][C@@][C@@H]6CC[C@H]%11C%15C)C))))))C)CC[C@@H]5C=O)C))))))C))))))))))C InChI=1S/C26H41NO/c1-17(28)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(27(6)7)24(21,2)3/h12,16,20-23H,8-11,13-15H2,1-7H3/t20-,21-,22-,23+,25-,26+/m1/s1 MUTZYCDRKHRPOI-FAXZPQNASA-N C1CCC2CC3CCC4CCCC4C3CCC2C1 C1CCC2CC3CCC4CCCC4C3CCC2C1 C1=C2CCCCC2CCC2C1=CCC1CCCC12 CN(C)C;CC=C(C)C=C(C)C;CC(C)=O IMPPAT3_PHYID017435 CID_196952 Carumbelloside I carumbelloside i CID_196952 ZINC000255255013 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@]5(O)CC[C@@H]4C(=O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H52O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h4,17-30,34,36-42H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1 ONTHLGJMCGABMK-DAVNDCIYSA-N C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(C)=O IMPPAT3_PHYID017436 CID_10074476 Carumbelloside II carumbelloside ii CID_10074476 ZINC000255243563 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H42O8/c1-14(29)17-8-11-27(33)19-5-4-15-12-16(6-9-25(15,2)18(19)7-10-26(17,27)3)34-24-23(32)22(31)21(30)20(13-28)35-24/h4,16-24,28,30-33H,5-13H2,1-3H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1 NDZKMEYKZILSFC-PZROBURKSA-N C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CC(C)=O IMPPAT3_PHYID017437 CID_10652996 Carumbelloside III carumbelloside iii CID_10652996 ZINC000255287148 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C40H66O17/c1-17(52-35-30(47)28(45)26(43)24(15-41)55-35)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(16-42)56-36/h6,17-18,20-37,41-50H,7-16H2,1-5H3/t17-,18-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+/m1/s1 ZIRUZIJLGKNREM-MHSBJCNDSA-N C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC32)CC1 C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC32)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C(COC4CCCCO4)CCC3C2C1 COC;CO;CO[C@@H](C)OC;CC=C(C)C IMPPAT3_PHYID017438 CID_10510038 Carumbelloside IV carumbelloside iv CID_10510038 ZINC000255271305 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3OC(=O)c3ccccc3)O)O)C)C)C2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6OC=O)cccccc6)))))))))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C47H70O18/c1-22(59-44-40(35(53)33(51)31(21-49)63-44)64-41(56)24-9-7-6-8-10-24)27-15-18-47(57)29-12-11-25-19-26(13-16-45(25,3)28(29)14-17-46(27,47)4)61-43-37(55)39(58-5)38(23(2)60-43)65-42-36(54)34(52)32(50)30(20-48)62-42/h6-11,22-23,26-40,42-44,48-55,57H,12-21H2,1-5H3/t22-,23-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45+,46-,47+/m1/s1 UFVNMTNWYNSHMU-VICMOGGZSA-N CC(CC1CCCCC1CCC1CCC2C1CCC1C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC21)C1CCCCC1 OC(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21)C1CCCCC1 O=C(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3=CCC12)c1ccccc1 COC;CO;CO[C@@H](C)OC;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID017439 CID_10606060 Carumbelloside V carumbelloside v CID_10606060 CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3OC(=O)c3ccccc3)O)O)C)C)C2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6OC=O)cccccc6)))))))))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O)))))))C InChI=1S/C54H74O19/c1-27(67-51-46(41(59)38(56)36(25-55)70-51)72-48(63)30-14-10-7-11-15-30)33-20-23-54(64)35-17-16-31-24-32(18-21-52(31,3)34(35)19-22-53(33,54)4)69-50-43(61)45(65-5)44(28(2)68-50)73-49-42(60)40(58)39(57)37(71-49)26-66-47(62)29-12-8-6-9-13-29/h6-16,27-28,32-46,49-51,55-61,64H,17-26H2,1-5H3/t27-,28-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45-,46-,49+,50+,51-,52+,53-,54+/m1/s1 LZBRRSILZPHTGY-VMJNRSHZSA-N CC(CCC1CCCC(CC2CCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7CC(C)C7CCCCC7)C6CCC45)C3)CC2)C1)C1CCCCC1 OC(OCC1CCCC(OC2CCC(OC3CCC4C(CCC5C6CCC(COC7OCCCC7OC(O)C7CCCCC7)C6CCC45)C3)OC2)O1)C1CCCCC1 O=C(OCC1CCCC(OC2CCC(OC3CCC4C(=CCC5C4CCC4C(COC6OCCCC6OC(=O)c6ccccc6)CCC45)C3)OC2)O1)c1ccccc1 COC;CO;CO[C@@H](C)OC;CC=C(C)C;cC(=O)OC IMPPAT3_PHYID017440 CID_101619594 Carboxyparquin carboxyparquin CID_101619594 OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@H](O)C4=C)[C@@H]([C@@]([C@@H]1O[C@H]1OC(=O)C(=O)[C@]1(O)CO)(O)C(=O)O)OC(=O)CC(C)C OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@H]O)C5=C)))))))))))))))[C@@H][C@@][C@@H]6O[C@H]OC=O)C=O)[C@]5O)CO)))))))))O)C=O)O)))OC=O)CCC)C InChI=1S/C37H50O19/c1-15(2)9-22(40)54-26-28(53-19(13-38)25(37(26,51)31(48)49)55-32-36(50,14-39)24(42)27(43)56-32)52-18-11-33(4)20-6-5-17-10-34(20,23(41)16(17)3)8-7-21(33)35(12-18,29(44)45)30(46)47/h15,17-21,23,25-26,28,32,38-39,41,50-51H,3,5-14H2,1-2,4H3,(H,44,45)(H,46,47)(H,48,49)/t17-,18+,19-,20+,21+,23-,25-,26+,28-,32+,33+,34-,36-,37-/m1/s1 UXVZRKZBLOAJFI-ORLDSBEOSA-N CC1CC(CC2CCC(CC3CCC4CCC56CC(C)C(CCC5C4C3)C6)CC2)CC1C CC1CC23CCC4CCC(OC5CCC(OC6CC(O)C(O)O6)CO5)CC4C2CCC1C3 C=C1CC23CCC4CCC(OC5CCC(OC6CC(=O)C(=O)O6)CO5)CC4C2CCC1C3 CO;CO[C@@H](C)OC;CC(=O)O;C=C(C)C;CO[C@@H]1CC(=O)C(=O)O1;CC(=O)OC IMPPAT3_PHYID017441 CID_235307 Obtucarbamate A obtucarbamates a CID_235307 CHEMBL1872292 ZINC000000188136 SCHEMBL716888 MolPort-001-837-196 COC(=O)Nc1ccc(c(c1)NC(=O)OC)C COC=O)Ncccccc6)NC=O)OC)))))C InChI=1S/C11H14N2O4/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15) CNPWIVIIZHULCN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC(=O)OC IMPPAT3_PHYID017442 CID_11064442 Obtucarbamate B obtucarbamates b CID_11064442 CHEMBL3966431 ZINC000013438217 SCHEMBL7785858 MolPort-039-338-434 COC(=O)Nc1cccc(c1C)NC(=O)OC COC=O)Ncccccc6C))NC=O)OC InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15) JNNLWOJZIPJIQG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cNC(=O)OC IMPPAT3_PHYID017443 CID_573220 3-Isopropoxyaniline m-isopropoxyaniline CID_573220 ZINC000002510237 SCHEMBL105230 MolPort-001-791-721 CC(Oc1cccc(c1)N)C CCOcccccc6)N)))))))C InChI=1S/C9H13NO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,10H2,1-2H3 QMGBIPKOKCSUCL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cN;cOC IMPPAT3_PHYID017444 CID_91751400 1(7),4,8-o-Menthatriene 1(7),4,8-o-menthatriene CID_91751400 CC(=C)C1CC=CCC1=C CC=C)CCC=CCC6=C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-5,10H,1,3,6-7H2,2H3 MXGWMHHZGBYFII-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CC=CCC1 C=C(C)C;CC=CC IMPPAT3_PHYID017445 CID_584289 1-(3-Methylbutyl)-2,3,5-trimethylbenzene 1-isopentyl-2,3,5-trimethylbenzene CID_584289 CC(CCc1cc(C)cc(c1C)C)C CCCCcccC)ccc6C))C))))))))C InChI=1S/C14H22/c1-10(2)6-7-14-9-11(3)8-12(4)13(14)5/h8-10H,6-7H2,1-5H3 DJVPGVSCTKOSIK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017446 CID_91748678 Caryophylla-2(12),6-dien-5-one caryophylla-2(12),6-dien-5-one CID_91748678 C=C1CCC(=O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C C=CCCC=O)/C=C\C[C@@H][C@@H]9CC4C)C)))))))/C InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5-/t12-,13-/m1/s1 UVPVOJNEDSOAHT-WNIKWDQDSA-N CC1CCCC2CCC2C(C)CC1 CC1CCC(O)CCCC2CCC12 C=C1CCC(=O)C=CCC2CCC12 C=C(C)C;C/C=C(/C)C(=O)C IMPPAT3_PHYID017447 CID_21122289 cis-2,6-Dimethyl-1-methylenecyclohexane cis-1,3-dimethyl-2-methylenecyclohexane CID_21122289 ZINC000002528252 SCHEMBL1362738 C=C1[C@H](C)CCC[C@@H]1C C=C[C@H]C)CCC[C@@H]6C InChI=1S/C9H16/c1-7-5-4-6-8(2)9(7)3/h7-8H,3-6H2,1-2H3/t7-,8+ UTQSTOKTRPNZHE-OCAPTIKFSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 C=C(C)C IMPPAT3_PHYID017448 CID_584541 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]- 2-heptanone,6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]- CID_584541 CC(=O)CCCC(C1=CC1(C)C(=C)C)(C)C CC=O)CCCCC=CC3C)C=C)C)))))C)C InChI=1S/C15H24O/c1-11(2)15(6)10-13(15)14(4,5)9-7-8-12(3)16/h10H,1,7-9H2,2-6H3 GMBJCJXDGAGJEN-UHFFFAOYSA-N C1CC1 C1CC1 C1=CC1 CC(C)=O;CC1=CC1;C=C(C)C IMPPAT3_PHYID017449 CID_247477 2-Ethyl-4,5-dimethylphenol 2.ethyl-4.5-dimethylphenol|2-ethyl-4,5-dimethyl-phenol1278|3,4-xylenol,6-ethyl- CID_247477 ZINC000001691007 SCHEMBL4092415 MolPort-001-791-542 CCc1cc(C)c(cc1O)C CCcccC)ccc6O)))C InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3 ZUDAICPAUJSPHK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID017450 CID_9579755 Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)- furazane-3-carbohydrazide,4-amino-n2-(2-chlorobenzylideno) CID_9579755 ZINC000000035902 MolPort-002-792-360 Clc1ccccc1/C=N/NC(=O)c1nonc1N Clcccccc6/C=N/NC=O)cnonc5N InChI=1S/C10H8ClN5O2/c11-7-4-2-1-3-6(7)5-13-14-10(17)8-9(12)16-18-15-8/h1-5H,(H2,12,16)(H,14,17)/b13-5+ UVOMLBOQNYUYTK-WLRTZDKTSA-N CC(CCCC1CCCCC1)C1CCCC1 OC(NNCC1CCCCC1)C1CNON1 O=C(NN=Cc1ccccc1)c1cnon1 cCl;c/C=N/NC(c)=O;c1cnon1;cN IMPPAT3_PHYID017451 CID_41054 4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one 1(3h)-isobenzofuranone,3a,4,5,7a-tetrahydro-4-hydroxy-3a,7a-dimethyl-,(3aα,4β,7aα)-(.+/-.)- CID_41054 OC1CC=CC2(C1(C)COC2=O)C OCCC=CCC6C)COC5=O)))))C InChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,2)6-13-8(9)12/h3,5,7,11H,4,6H2,1-2H3 OJIVYGKPLDUBGL-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1OCC2CCCCC21 O=C1OCC2CCC=CC12 CO;CC=CC;COC(=O)C IMPPAT3_PHYID017452 CID_10655754 7-Methoxy-2-methylquinoline-5,8-dione 7-methoxy-2-mmethylquinoline-5,8-dione CID_10655754 CHEMBL388378 ZINC000028642180 SCHEMBL8580396 COC1=CC(=O)c2c(C1=O)nc(cc2)C COC=CC=O)ccC6=O))nccc6))C InChI=1S/C11H9NO3/c1-6-3-4-7-8(13)5-9(15-2)11(14)10(7)12-6/h3-5H,1-2H3 QNPULXSZXDVOJE-UHFFFAOYSA-N CC1CCC(C)C2CCCCC12 OC1CCC(O)C2NCCCC12 O=C1C=CC(=O)c2ncccc21 COC1=CC(=O)ccC1=O;cnc IMPPAT3_PHYID017453 CID_442120 Trichotomine trichotomine CID_442120 OC(=O)[C@@H]1CC2=c3ccccc3=NC2=C2N1C(=O)C(=C2)c1cc2-c3[nH]c4c(c3C[C@H](n2c1O)C(=O)O)cccc4 OC=O)[C@@H]CC=cccccc6=NC9=CN%13C=O)C=C5)ccc-c[nH]ccc5C[C@H]n9c%12O)))C=O)O)))))cccc6 InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1 LGVWLGJCDLVSOA-ZEQRLZLVSA-N CC1C(C2CC3CCC4C5CCCCC5CC4C3C2)CC2C1CCC1C3CCCCC3CC12 OC1C(C2CC3C4NC5CCCCC5C4CCN3C2)CC2C3NC4CCCCC4C3CCN12 O=C1C(c2cc3n(c2)CCc2c-3[nH]c3ccccc23)=CC2=C3N=c4ccccc4=C3CCN12 CC(=O)O;cO;cC1=CC(=C(C)N=c)N(C)C1=O;c[nH]c;cn(c)C IMPPAT3_PHYID017454 CID_441589 Caranine caranine CID_441589 CHEMBL575125 CHEBI:3383 ZINC000004097642 SCHEMBL21578195 O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 O[C@@H]CC=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16 InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1 XKYSLILSDJBMCU-DAXOMENPSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5 CO;CC=C(C)C;c1cOCO1;CN(C)C IMPPAT3_PHYID017455 CID_44559310 Cliviamartine cliviamartine CID_44559310 CHEMBL448553 ZINC000044350622 CCOC(=O)c1cc(C(=O)O[C@H]2C[C@H]3CCN([C@H]3[C@H]3[C@H]2OC(=O)c2c3cc3c(c2)OCO3)C)c(nc1C)C CCOC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C InChI=1S/C28H30N2O8/c1-5-34-26(31)16-9-17(14(3)29-13(16)2)27(32)37-22-8-15-6-7-30(4)24(15)23-18-10-20-21(36-12-35-20)11-19(18)28(33)38-25(22)23/h9-11,15,22-25H,5-8,12H2,1-4H3/t15-,22+,23+,24-,25+/m1/s1 CIGBOXJOIYMZFE-ARIYCVRESA-N CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCCC1 OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CCCNC1 O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cccnc1 cC(=O)OC;cnc;CN(C)C;c1cOCO1 IMPPAT3_PHYID017456 CID_44559309 Clivimine clivimine CID_44559309 CHEMBL451626 ZINC000095543420 CN1CC[C@H]2[C@@H]1[C@H]1[C@H]([C@H](C2)OC(=O)c2cc(C(=O)O[C@H]3C[C@H]4CCN([C@H]4[C@H]4[C@H]3OC(=O)c3c4cc4c(c3)OCO4)C)c(nc2C)C)OC(=O)c2c1cc1OCOc1c2 CNCC[C@H][C@@H]5[C@H][C@H][C@H]C6)OC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C))))))))OC=O)cc6ccOCOc5c9 InChI=1S/C43H43N3O12/c1-18-22(40(47)55-32-9-20-5-7-45(3)36(20)34-24-12-28-30(53-16-51-28)14-26(24)42(49)57-38(32)34)11-23(19(2)44-18)41(48)56-33-10-21-6-8-46(4)37(21)35-25-13-29-31(54-17-52-29)15-27(25)43(50)58-39(33)35/h11-15,20-21,32-39H,5-10,16-17H2,1-4H3/t20-,21-,32+,33+,34+,35+,36-,37-,38+,39+/m1/s1 CJYOGPFDNAEALZ-BVORSCEZSA-N CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCC(C(C)CC2CC3CCCC3C3C2CC(C)C2CC4CCCC4CC23)C1 OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CNCC(C(O)OC2CC3CCNC3C3C4CC5OCOC5CC4C(O)OC23)C1 O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cncc(C(=O)OC2CC3CCNC3C3c4cc5c(cc4C(=O)OC23)OCO5)c1 CN(C)C;cC(=O)OC;c1cOCO1;cnc IMPPAT3_PHYID017457 CID_158983 Clivonidine clivonidine CID_158983 CN1CC[C@H]2[C@@H]1[C@H]1[C@H](C=C2)OC(=O)c2c1cc1OCOc1c2 CNCC[C@H][C@@H]5[C@H][C@H]C=C6))OC=O)cc6ccOCOc5c9 InChI=1S/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2-3,6-7,9,12,15-16H,4-5,8H2,1H3/t9-,12-,15+,16+/m0/s1 JURSEYXUEPDEHA-QVBPEQDCSA-N CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 O=C1OC2C=CC3CCNC3C2c2cc3c(cc21)OCO3 CN(C)C;CC=CC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID017458 CID_71606 Cyclopentylacetic acid cyclopentylacetic acid CID_71606 CHEBI:167737 ZINC000000388161 SCHEMBL221946 MolPort-001-769-833 OC(=O)CC1CCCC1 OC=O)CCCCCC5 InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9) YVHAIVPPUIZFBA-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC(=O)O IMPPAT3_PHYID017459 CID_12303714 Cocculolidine cocculolidine CID_12303714 COC1CC=C2C3(C1)N(CC2)CCC1=C3C(=O)OC1 COCCC=CCC6)NCC5))CCC=C6C=O)OC5 InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3 QVOZBDJFWDSZQW-UHFFFAOYSA-N CC1CCC2CCC3CCC4CCCCC43C12 OC1OCC2CCN3CCC4CCCCC43C21 O=C1OCC2=C1C13CCCC=C1CCN3CC2 COC;CC=C(C)C;CN(C)C;CC1=C(C)C(=O)OC1 IMPPAT3_PHYID017460 CID_5489400 Sinococuline sinococuline CID_5489400 CHEMBL524026 SCHEMBL166476 COC1=C2[C@H]3NCC[C@]2(C[C@@H]([C@@H]1O)O)c1c(C3)ccc(c1O)OC COC=C[C@H]NCC[C@]6C[C@@H][C@@H]%10O))O)))ccC8)cccc6O))OC InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1 MFKPWBJXKCSPGK-KNORBDTNSA-N C1CCC2C(C1)CC1CCCC23CCCCC13 C1CCC2C(C1)CC1NCCC23CCCCC13 C1=C2C3Cc4ccccc4C2(CCC1)CCN3 COC(=C(C)C)C;CNC;CO;cO;cOC IMPPAT3_PHYID017461 CID_15560612 Mopanin mopanin CID_15560612 Oc1ccc2c(c1)oc1-c3ccc(c(c3COc1c2=O)O)O Occcccc6)oc-cccccc6COc%10c%14=O))))))O))O InChI=1S/C16H10O6/c17-7-1-2-9-12(5-7)22-15-8-3-4-11(18)13(19)10(8)6-21-16(15)14(9)20/h1-5,17-19H,6H2 RBBWOJZPSUZDBS-UHFFFAOYSA-N CC1C2CCCCC2CC2C3CCCCC3CCC12 OC1C2CCCCC2OC2C3CCCCC3COC12 O=c1c2c(oc3ccccc13)-c1ccccc1CO2 cO;coc;cOC;c=O IMPPAT3_PHYID017462 CID_129693803 18-hydroxy-14-O-methylgadesine 18-hydroxy-14-o-methylgadesine CID_129693803 CO[C@H]1[C@H]2C34[C@H]([C@]1(O)[C@@]1(O)C[C@@H]([C@@H]5C[C@@H]4[C@@H]1[C@H]5O)OC)N([C@@H]1[C@]2(CO)CCC3O1)CC CO[C@H][C@H]C[C@H][C@]5O)[C@@]O)C[C@@H][C@@H]C[C@@H]9[C@@H]7[C@H]5O))))))OC))))))N[C@@H][C@]6CO))CCC8O6))))))CC InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11+,12-,13?,14+,15-,16+,17-,18+,19-,20-,21+,22?,23-/m0/s1 GMIJIHKENVWFFK-JTJCJCNMSA-N C1CC2C3CC1CC3C13C4CCC5C(C4)CC1C2CC53 C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4 C1CC2C3CC1CC3C13C4CCC5C(NC1C2CC53)O4 COC;CO;CO[C@@H](C)N(C)C IMPPAT3_PHYID017463 CID_167596 Brisbagenin brisbagenin CID_167596 C[C@@H]1CCC2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C C[C@@H]CCCOC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)[C@H]O)C[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27?/m1/s1 NCLLSOCDVMFDSK-CNJRTTOXSA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 COC(C)(C)OC;CO IMPPAT3_PHYID017464 CID_176535 Australigenin australigenin CID_176535 ZINC000139579239 O[C@H]1C[C@@H](O)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C O[C@H]C[C@@H]O)[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C)))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 XLHFBXMTUNORSV-XLVIIDFLSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC;C=C(C)C IMPPAT3_PHYID017465 CID_21123609 Spirostan-1,3-diol, (1beta,3beta,5alpha,25S)- polygenin CID_21123609 ZINC000136022326 C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)[C@H]O)C[C@@H]C6)O))))))))))C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 NCLLSOCDVMFDSK-YHKJMRFISA-N C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO[C@@](C)(C)OC;CO IMPPAT3_PHYID017466 CID_157681 Spirost-25(27)-ene-1,3-diol, (1beta,3alpha,5alpha)- 1β-hydroxycrabbogenin CID_157681 ZINC000139574037 O[C@@H]1C[C@@H](O)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CCC(=C)CO2)C)C O[C@@H]C[C@@H]O)[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C)))))))))C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 XLHFBXMTUNORSV-CQOZKXSPSA-N CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 CO;CO[C@@](C)(C)OC;C=C(C)C IMPPAT3_PHYID017467 CID_638228 trans-3-Octene (e)-3-octene CID_638228 CHEBI:88863 ZINC000001615751 2A4P9KO860 SCHEMBL55769 CCCC/C=C/CC CCCC/C=C/CC InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+ YCTDZYMMFQCTEO-FNORWQNLSA-N C/C=C/C IMPPAT3_PHYID017468 CID_10821 Phenylacetylene phenylethyne CID_10821 CHEMBL234833 CHEBI:167069 ZINC000001680639 239WSR2IBO SCHEMBL4884 MolPort-000-872-082 C#Cc1ccccc1 C#Ccccccc6 InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H UEXCJVNBTNXOEH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C#Cc IMPPAT3_PHYID017469 CID_576718 3,7,7-Trimethylcyclohepta-1,3,5-triene 3,7,7-trimethyl-1,3,5-cycloheptatriene CID_576718 SCHEMBL1292879 CC1=CC=CC(C=C1)(C)C CC=CC=CCC=C7))C)C InChI=1S/C10H14/c1-9-5-4-7-10(2,3)8-6-9/h4-8H,1-3H3 VOURXYUVXXLJMD-UHFFFAOYSA-N C1CCCCCC1 C1CCCCCC1 C1=CC=CCC=C1 CC1=CC=CCC=C1 IMPPAT3_PHYID017470 CID_85945 2-Norpinanone, 3,6,6-trimethyl- 3,6,6-trimethyl-bicyclo[3.1.1]heptan-2-one CID_85945 SCHEMBL712868 O=C1C(C)CC2CC1C2(C)C O=CCC)CCCC6C4C)C InChI=1S/C10H16O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3 WNGMDDBBDVQVEB-UHFFFAOYSA-N CC1CCC2CC1C2 OC1CCC2CC1C2 O=C1CCC2CC1C2 CC(=O)C IMPPAT3_PHYID017471 CID_33109 4,7-Dimethylbenzofuran 4,7-dimethylbenzofuran CID_33109 CHEBI:89720 ZINC000005781270 VZF5S5L4YY SCHEMBL806473 Cc1ccc(c2c1occ2)C Ccccccc6occ5)))))C InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3 PFXVPEGRXODMIQ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1ccc2occc2c1 coc IMPPAT3_PHYID017472 CID_14008907 4-(1-Hydroxyallyl)-2-methoxyphenol 1'-hydroxyeugenol CID_14008907 SCHEMBL1360247 C=CC(c1ccc(c(c1)OC)O)O C=CCcccccc6)OC)))O)))))O InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h3-6,8,11-12H,1H2,2H3 CAQJZUXHKMYJEF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cO;CO IMPPAT3_PHYID017473 CID_399199 (1|A,2|A)-crinan-1,2-diol (-)-amabiline CID_399199 CHEMBL456315 O[C@@H]1CC[C@@H]2[C@]3([C@@H]1O)CCN2Cc1c3cc2OCOc2c1 O[C@@H]CC[C@@H][C@][C@@H]6O))CCN5Ccc7ccOCOc5c9 InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14-,15-,16+/m1/s1 DLYIURZCCWSUKD-MPESAESLSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 c1c2c(cc3c1OCO3)C13CCCCC1N(CC3)C2 CO;CN(C)C;c1cOCO1 IMPPAT3_PHYID017474 CID_12302149 Buphanisine (-)-buphanisine CID_12302149 CHEMBL512945 ZINC000001584276 CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 CO[C@H]C=C[C@@][C@@H]C6)NCC5))Ccc6ccOCOc5c9 InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16+,17+/m0/s1 HATSAIPBKRRCME-JCURWCKSSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;CN(C)C;c1cOCO1 IMPPAT3_PHYID017475 CID_157561 Augustine augustine|(-)-augustine CID_157561 CHEMBL462743 CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2 CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5 InChI=1S/C17H19NO4/c1-19-13-6-14-17(16-15(13)22-16)2-3-18(14)7-9-4-11-12(5-10(9)17)21-8-20-11/h4-5,13-16H,2-3,6-8H2,1H3/t13-,14-,15+,16+,17+/m1/s1 QLRRUWXMMVXORS-NRKLIOEPSA-N C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 COC;CN(C)C;C[C@@H]1O[C@@H]1C;c1cOCO1 IMPPAT3_PHYID017476 CID_15226551 6alpha-Hydroxybuphanisine 6α-hydroxybuphanisine CID_15226551 CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)[C@@H](c1c3cc2OCOc2c1)O CO[C@H]C=C[C@@][C@@H]C6)NCC5))[C@@H]cc6ccOCOc5c9)))))))))O InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16+,17+/m0/s1 VCFGXYUXSWZFDE-CNFIPTJHSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 COC;CC=CC;c[C@@H](O)N(C)C;c1cOCO1 IMPPAT3_PHYID017477 CID_21723145 6alpha-Hydroxycrinine 6α-hydroxycrinine CID_21723145 O[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)[C@@H](c1c3cc2OCOc2c1)O O[C@H]C=C[C@@][C@@H]C6)NCC5))[C@@H]cc6ccOCOc5c9)))))))))O InChI=1S/C16H17NO4/c18-9-1-2-16-3-4-17(14(16)5-9)15(19)10-6-12-13(7-11(10)16)21-8-20-12/h1-2,6-7,9,14-15,18-19H,3-5,8H2/t9-,14+,15+,16+/m0/s1 ILMBZGCGIXQNFZ-LDYRWJSCSA-N C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 CO;CC=CC;c[C@@H](O)N(C)C;c1cOCO1 IMPPAT3_PHYID017478 CID_101366731 Augustamine augustamine CID_101366731 CN1CC[C@]23[C@H]1CC[C@@H]1[C@H]2OC(c2c3cc3OCOc3c2)O1 CNCC[C@][C@H]5CC[C@@H][C@H]6OCcc%10ccOCOc5c9)))))))))O5 InChI=1S/C17H19NO4/c1-18-5-4-17-10-7-13-12(19-8-20-13)6-9(10)16-21-11(15(17)22-16)2-3-14(17)18/h6-7,11,14-16H,2-5,8H2,1H3/t11-,14-,15-,16?,17+/m1/s1 CBTLTHNUFAXDBE-PQNNKEJUSA-N C1CC2CC3C4CC5CCC6CCCC6(C5C4)C3CC2C1 C1CC23C(CCC4OC(OC42)C2CC4OCOC4CC23)N1 c1c2c(cc3c1C1OC4CCC5NCCC35C4O1)OCO2 CN(C)C;cC1OCCO1;c1cOCO1 IMPPAT3_PHYID017479 CID_519893 Methyl 4-methylhexanoate methyl 4-methylhexanoate CID_519893 SCHEMBL3685300 CCC(CCC(=O)OC)C CCCCCC=O)OC)))))C InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3 OTOLBWRSIUFKOJ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017480 CID_5320698 (1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene pregeijerene B|1,7-Dimethylcyclodeca-1,4,7-triene CID_5320698 ZINC000085973576 C/C/1=C\C/C=C/C/C(=C/CC1)/C C/C=C\C/C=C/C/C=C/CC\%10)))/C InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+ HJFJPKDXNZHKGG-LFVGHESCSA-N C1CCCCCCCCC1 C1CCCCCCCCC1 C1=CCC=CCCC=CC1 C/C=C(\C)C;C/C=C/C IMPPAT3_PHYID017481 CID_14757943 7-Oxohinokinin 7-oxohinokinin CID_14757943 ZINC000014646870 MolPort-035-706-053 O=C1OC[C@@H]([C@H]1C(=O)c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COC[C@@H][C@H]5C=O)cccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1 NJTZMJYMSGEBJC-UGSOOPFHSA-N CC1CCC(CC2CCC3CCCC3C2)C1C(C)C1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1C(O)C1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1C(=O)c1ccc2c(c1)OCO2 COC(=O)C;cC(C)=O;c1cOCO1 IMPPAT3_PHYID017482 CID_100935372 7-Hydroxyhinokinin 7-hydroxyhinokinin CID_100935372 O=C1OC[C@@H]([C@@H]1C(c1ccc2c(c1)OCO2)O)Cc1cc2OCOc2cc1O O=COC[C@@H][C@@H]5Ccccccc6)OCO5))))))))O)))CcccOCOc5cc9O InChI=1S/C20H18O8/c21-13-6-17-16(27-9-28-17)5-11(13)3-12-7-24-20(23)18(12)19(22)10-1-2-14-15(4-10)26-8-25-14/h1-2,4-6,12,18-19,21-22H,3,7-9H2/t12-,18+,19?/m0/s1 FQOAFBZCAGMDDR-QZQNXRISSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2 COC(=O)C;c1cOCO1;CO;cO IMPPAT3_PHYID017483 CID_101552747 Juniperolide juniperolide CID_101552747 ZINC000085887780 O=C1C2=C[C@](O)(CC[C@@H]2[C@@]2([C@H]3[C@@H]1OC(=O)[C@@]3(C)CCC2)C)C(C)C O=CC=C[C@]O)CC[C@@H]6[C@@][C@H][C@@H]%10OC=O)[C@@]5C)CCC9))))))))C)))))CC)C InChI=1S/C20H28O4/c1-11(2)20(23)9-6-13-12(10-20)14(21)15-16-18(13,3)7-5-8-19(16,4)17(22)24-15/h10-11,13,15-16,23H,5-9H2,1-4H3/t13-,15+,16+,18+,19-,20+/m0/s1 UGRRLQKVGXWATD-UYGWLRSGSA-N CC1CC2C(C)C3CCCCC3C3CCCC1C23 OC1OC2C(O)C3CCCCC3C3CCCC1C32 O=C1OC2C(=O)C3=CCCCC3C3CCCC1C23 CC=C(C)C(=O)C;CO;COC(=O)C IMPPAT3_PHYID017484 CID_101682237 7beta-Hydroxysandaracopimaric acid 7β-hydroxysandaracopimaric acid CID_101682237 ZINC000238771455 C=C[C@@]1(C)CC[C@H]2C(=C1)[C@@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O C=C[C@@]C)CC[C@H]C=C6)[C@@H]O)C[C@@H][C@]6C)CCC[C@@]6C)C=O)O InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18-,19+,20+/m0/s1 PLKOJNUQWAKPNC-LOBZHTCKSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCC3CCCCC3C2CCC1 C=CC;CC=C(C)C;CO;CC(=O)O IMPPAT3_PHYID017485 CID_15420 4-Butylphenol 4-butyl phenol CID_15420 CHEMBL152295 CHEBI:34437 ZINC000001600122 22985E4F3Q SCHEMBL20233 MolPort-001-762-071 CCCCc1ccc(cc1)O CCCCcccccc6))O InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3 CYYZDBDROVLTJU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID017486 CID_17258 Octyl acrylate octyl acrylate CID_17258 ZINC000001680750 EJN94319DN SCHEMBL14904 MolPort-000-005-697 CCCCCCCCOC(=O)C=C CCCCCCCCOC=O)C=C InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3 ANISOHQJBAQUQP-UHFFFAOYSA-N C=CC(=O)OC IMPPAT3_PHYID017487 CID_75836 Nonyl butyrate nonyl butyrate CID_75836 SCHEMBL333278 CCCCCCCCCOC(=O)CCC CCCCCCCCCOC=O)CCC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3 RVNCBAPCNVAWOY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017488 CID_522553 9-Methyl-1-undecene 9-methylundecene CID_522553 SCHEMBL1907870 C=CCCCCCCC(CC)C C=CCCCCCCCCC))C InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h4,12H,1,5-11H2,2-3H3 RGIPKJYIRPALFQ-UHFFFAOYSA-N C=CC IMPPAT3_PHYID017489 CID_75320 Isoamyl decanoate isoamyl decanoate CID_75320 CHEBI:172090 ZINC000001841324 Z10YO60833 SCHEMBL334155 MolPort-006-114-191 CCCCCCCCCC(=O)OCCC(C)C CCCCCCCCCC=O)OCCCC)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3 XDOGFYDZGUDBQY-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017490 CID_91748563 Hexyl 3-(methylthio)propanoate hexyl 3-methylthiopropionate CID_91748563 CCCC(CCOC(=O)CC)SC CCCCCCOC=O)CC))))))SC InChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3 LRZFIJCVXUBBRY-UHFFFAOYSA-N COC(C)=O;CSC IMPPAT3_PHYID017491 CID_5364429 trans-6-Tridecene trans- (6)-tridecene CID_5364429 MC936310TD SCHEMBL819520 CCCCCC/C=C/CCCCC CCCCCC/C=C/CCCCC InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h11,13H,3-10,12H2,1-2H3/b13-11+ QHOMPCGOCNNMFK-ACCUITESSA-N C/C=C/C IMPPAT3_PHYID017492 CID_529514 4-Hexenyl butyrate 4-hexenyl butanoate CID_529514 SCHEMBL4392070 CCCC(=O)OCCCC=CC CCCC=O)OCCCC=CC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5H,4,6-9H2,1-2H3 IKWWFLZYECOJNB-UHFFFAOYSA-N COC(C)=O;CC=CC IMPPAT3_PHYID017493 CID_556867 3-Nonen-2-ol 3-nonen-2-ol CID_556867 SCHEMBL811613 CCCCCC=CC(O)C CCCCCC=CCO)C InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h7-10H,3-6H2,1-2H3 YNVSGIMVJYMXHH-UHFFFAOYSA-N CO;CC=CC IMPPAT3_PHYID017494 CID_129710410 Dimethyleugenol dimethyl eugenol CID_129710410 C=CCc1cc(OC)c(c(c1C)C)O C=CCcccOC))ccc6C))C))O InChI=1S/C12H16O2/c1-5-6-10-7-11(14-4)12(13)9(3)8(10)2/h5,7,13H,1,6H2,2-4H3 ANHOSSOUBAAEOY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO;cOC IMPPAT3_PHYID017495 CID_10434965 (1S,3R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one argentatin a CID_10434965 O[C@H]1C[C@@]2([C@]([C@H]1C1(C)CCC(O1)C(O)(C)C)(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C O[C@H]C[C@@][C@][C@H]5CC)CCCO5)CO)C)C)))))))C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C InChI=1S/C30H48O4/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7)12-11-22(34-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)32/h18-20,22-23,31,33H,8-17H2,1-7H3/t18-,19-,20-,22?,23-,26+,27-,28?,29+,30-/m0/s1 RBRKRLQNZMJOLD-BWHBNEHYSA-N CC1CCC23CC24CCC2C(C5CCCC5)CCC2C4CCC3C1 OC1CCC23CC24CCC2C(C5CCCO5)CCC2C4CCC3C1 O=C1CCC23CC24CCC2C(C5CCCO5)CCC2C4CCC3C1 CO;COC;CC(=O)C IMPPAT3_PHYID017496 CID_101306916 (1S,4R,5R,10S,12S,13S,16R,21R)-8-(3-hydroxy-3-methylbutan-2-yl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-one argentatin b CID_101306916 CC1CC(O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34[C@H]([C@@]1(C2)C)CC[C@@H]1[C@]4(C3)CCC(=O)C1(C)C)C(C(O)(C)C)C CCCCO[C@@H][C@H]6[C@@]C)CC[C@][C@H][C@@]6C9)C))CC[C@@H][C@]6C7)CCC=O)C6C)C)))))))))))))))))CCO)C)C))C InChI=1S/C31H50O3/c1-18-15-20(19(2)27(5,6)33)34-21-16-29(8)23-10-9-22-26(3,4)24(32)11-12-30(22)17-31(23,30)14-13-28(29,7)25(18)21/h18-23,25,33H,9-17H2,1-8H3/t18?,19?,20?,21-,22-,23-,25-,28+,29-,30+,31-/m0/s1 SQLXYSZANCFDKJ-FBPSCELASA-N CC1CCC23CC24CCC2C5CCCCC5CC2C4CCC3C1 OC1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1 O=C1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1 CC(=O)C;COC;CO IMPPAT3_PHYID017497 CID_14527158 Argentatin D argentatin d CID_14527158 C[C@@H]1CC[C@@H](O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34[C@H]([C@@]1(C2)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O)C(O)(C)C C[C@@H]CC[C@@H]O[C@@H][C@H]7[C@@]C)CC[C@][C@H][C@@]6C9)C))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O))))))))))))))))CO)C)C InChI=1S/C30H50O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24+,27-,28+,29-,30+/m1/s1 IMZLIOGSDVHHAJ-XZHHXOSXSA-N C1CCC2CC3C(CCC45CC46CCCCC6CCC35)C2CC1 C1CCC2C(CC3C2CCC24CC25CCCCC5CCC34)OC1 C1CCC2C(CC3C2CCC24CC25CCCCC5CCC34)OC1 CO;COC IMPPAT3_PHYID017498 CID_101306915 Argentatin C argentatin c CID_101306915 CC([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC(C(C(C)C)(O)C)O CC[C@H][C@@H]O)C[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCCC)C))O)C))O InChI=1S/C31H52O4/c1-18(2)29(8,35)24(34)15-19(3)25-20(32)16-28(7)22-10-9-21-26(4,5)23(33)11-12-30(21)17-31(22,30)14-13-27(25,28)6/h18-22,24-25,32,34-35H,9-17H2,1-8H3/t19?,20-,21-,22-,24?,25-,27+,28-,29?,30+,31-/m0/s1 UQLZMKVTQRWWBV-YCRULZMASA-N CC1CCC23CC24CCC2CCCC2C4CCC3C1 OC1CCC23CC24CCC2CCCC2C4CCC3C1 O=C1CCC23CC24CCC2CCCC2C4CCC3C1 CO;CC(=O)C IMPPAT3_PHYID017499 CAS_57485-60-6 Withaphysalin C Withaphysalin C CC1=C(C)C(=O)OC(C1)C1(C)OC(C23C1CCC(O3)(O)C1C(CC2)C2(C)C(=O)CC=CC2=CC1)O CC=CC)C=O)OCC6)CC)OCCC5CCCO6)O)CCCC9))CC)C=O)CC=CC6=CC%10)))))))))))))))O InChI=1S/C28H36O7/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,35-28)24(31)34-26/h5-6,8,18-20,22,24,31-32H,7,9-14H2,1-4H3 KCDDRMMSSUETPV-UHFFFAOYSA-N CC1CCCC(C2CCC34CCC5C(CCC6CCCC(C)C65)C(CCC23)C4)C1 OC1CCCC(C2OCC34CCC5C(CCC6CCCC(O)C65)C(CCC23)O4)O1 O=C1C=CCC(C2OCC34CCC5C6C(=O)CC=CC6=CCC5C(CCC23)O4)O1 CC=CC(=CC)C;CC1=C(C)C(=O)OCC1;COC(O)C;COC(O)(C)C;CC(=O)C IMPPAT3_PHYID017500 CID_101749 Galgravin galgravin|Galgravin|Galbelgin,(-)-|(-)-galbelgin CID_101749 CHEMBL418309 CHEBI:132648 ZINC000018269677 SCHEMBL4808653 MolPort-003-804-048 COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccccc6)OC)))OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ JLJAVUZBHSLLJL-DQEHQXCCSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;COC IMPPAT3_PHYID017501 CID_10416329 Flavoplatycoside flavoplatycoside CID_10416329 ZINC000255260517 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H]([C@H](C3=O)O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O[C@@H][C@@H]O)[C@H]OcccO)ccc6)O[C@@H][C@H]C6=O))O))cccccc6)O))O)))))))))))))O[C@@H][C@H]6O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C27H32O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-32,34-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 QCSHVGOWSCMHAW-BXXNJPBWSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 CO;cO[C@@H](C)OC;cO;cOC;cC(=O)C;CO[C@@H](C)OC IMPPAT3_PHYID017502 CID_10341593 Grandoside grandoside CID_10341593 ZINC000038559332 OC[C@H]1O[C@@H](OCCC(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]OCCCC)C)))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C17H32O11/c1-7(2)3-4-25-17-15(13(23)11(21)9(6-19)27-17)28-16-14(24)12(22)10(20)8(5-18)26-16/h7-24H,3-6H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1 VLRGBWXSYFMTKJ-VGNHIMHRSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(OC2CCCOC2)OC1 C1CCC(OC2CCCOC2)OC1 CO;CO[C@@H](C)OC IMPPAT3_PHYID017503 CID_101764560 Quercetin-7-o-rutinoside quercetin-7-o-rutinoside CID_101764560 ZINC000238758825 O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))OcccO)ccc6)occc6=O))O))cccccc6)O))O InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,23+,24+,26+,27+/m0/s1 IVTMALDHFAHOGL-YKTBBAMGSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 CO;c=O;cO;cO[C@@H](C)OC;CO[C@@H](C)OC;coc IMPPAT3_PHYID017504 CID_54284936 10,13-Octadecadienoic acid 10,13-octadecadienoic acid CID_54284936 CCCCC=CCC=CCCCCCCCCC(=O)O CCCCC=CCC=CCCCCCCCCC=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20) ZODRLJLUCBBQSJ-UHFFFAOYSA-N CC=CC;CC(=O)O IMPPAT3_PHYID017505 CID_101297697 Agathalic acid agathalic acid CID_101297697 O=C[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@H]2CC/C(=C/C(=O)O)/C)C O=C[C@@]C)CCC[C@][C@H]6CCC=C)[C@H]6CC/C=C/C=O)O)))/C)))))))))C InChI=1S/C20H30O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h12-13,16-17H,2,5-11H2,1,3-4H3,(H,22,23)/b14-12+/t16-,17+,19-,20-/m1/s1 SNMGJTHIWYSOSX-YNLIENTKSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC=O;C=C(C)C;C/C(C)=C/C(=O)O IMPPAT3_PHYID017506 CID_131191 Euglobal G 1 euglobal g1 CID_131191 SCHEMBL136022 O=Cc1c(O)c2C[C@@H]3C[C@@H]4CC([C@@]3(Oc2c(c1O)C(=O)CC(C)C)C)C4(C)C O=CccO)cC[C@@H]C[C@@H]CC[C@@]6Oc%10cc%14O))C=O)CCC)C)))))))C))C4C)C InChI=1S/C23H30O5/c1-11(2)6-16(25)18-20(27)15(10-24)19(26)14-8-13-7-12-9-17(22(12,3)4)23(13,5)28-21(14)18/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17?,23-/m1/s1 SFBXDLHLJDQOFR-URKUHWKPSA-N C1CCC2CC3C4CC(C4)CC3CC2C1 C1CCC2OC3C4CC(C4)CC3CC2C1 c1ccc2c(c1)CC1CC3CC(C3)C1O2 cC=O;cO;cOC;cC(C)=O IMPPAT3_PHYID017507 CID_164300 Euglobal G3 euglobal g3 CID_164300 CHEMBL1800847 ZINC000015209942 SCHEMBL135155 O=Cc1c2O[C@@]3(CCc2c(c(c1O)C(=O)CC(C)C)O)CC[C@H]1C[C@@H]3C1(C)C O=CccO[C@@]CCc6ccc%10O))C=O)CCC)C)))))O)))))CC[C@H]C[C@@H]6C4C)C InChI=1S/C23H30O5/c1-12(2)9-16(25)18-19(26)14-6-8-23(28-21(14)15(11-24)20(18)27)7-5-13-10-17(23)22(13,3)4/h11-13,17,26-27H,5-10H2,1-4H3/t13-,17+,23+/m0/s1 XREJXBXJCWWRFP-OLJPZDALSA-N C1CCC2CC3(CCC4CC3C4)CCC2C1 C1CCC2OC3(CCC4CC3C4)CCC2C1 c1ccc2c(c1)CCC1(CCC3CC1C3)O2 cC=O;cOC;cO;cC(C)=O IMPPAT3_PHYID017508 CID_11058141 Euglobal G4 euglobal g4 CID_11058141 CHEMBL1800848 ZINC000015209947 O=Cc1c(O)c2CC[C@]3(Oc2c(c1O)C(=O)CC(C)C)CC[C@H]1C[C@@H]3C1(C)C O=CccO)cCC[C@]Oc6cc%10O))C=O)CCC)C)))))))CC[C@H]C[C@@H]6C4C)C InChI=1S/C23H30O5/c1-12(2)9-16(25)18-20(27)15(11-24)19(26)14-6-8-23(28-21(14)18)7-5-13-10-17(23)22(13,3)4/h11-13,17,26-27H,5-10H2,1-4H3/t13-,17+,23+/m0/s1 KGRQMZNGTGLLGV-OLJPZDALSA-N C1CCC2CC3(CCC4CC3C4)CCC2C1 C1CCC2OC3(CCC4CC3C4)CCC2C1 c1ccc2c(c1)CCC1(CCC3CC1C3)O2 cC=O;cO;cOC;cC(C)=O IMPPAT3_PHYID017509 CID_44258331 Fagovatin fagovatin CID_44258331 COc1cc2oc(cc(=O)c2c(c1[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O)O)O)O)c1ccc(cc1)O COcccoccc=O)c6cc%10[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O))))))O)))))cccccc6))O InChI=1S/C28H32O14/c1-10-20(31)23(34)26(37)28(40-10)39-9-17-21(32)24(35)25(36)27(42-17)19-15(38-2)8-16-18(22(19)33)13(30)7-14(41-16)11-3-5-12(29)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26?,27-,28+/m0/s1 ZBKDBLKCYAECJH-PVQAQGIGSA-N CC1CC(C2CCCCC2)CC2CCC(C3CCCC(CCC4CCCCC4)C3)CC12 OC1CC(C2CCCCC2)OC2CCC(C3CCCC(COC4CCCCO4)O3)CC12 O=c1cc(-c2ccccc2)oc2ccc(C3CCCC(COC4CCCCO4)O3)cc12 CO;cOC;cO;coc;c=O;COC;CO[C@@H](C)OC IMPPAT3_PHYID017510 CID_5281635 Gentisein gentisein CID_5281635 CHEMBL361025 CHEBI:5323 ZINC000006094144 0P3G42TQ63 SCHEMBL2315926 MolPort-022-397-026 Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O OcccO)ccc6)occc6=O))cccc6))O InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H JJUNZBRHHGLJQW-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cO;coc;c=O IMPPAT3_PHYID017511 CID_5488808 1-Hydroxy-3,7-dimethoxyxanthone 1-hydroxy-3,7-dimethoxyxanthone|1-hydroxy-3,7-dimethoxy-xanthone CID_5488808 CHEBI:174570 SCHEMBL15918267 COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC COcccO)ccc6)occc6=O))cccc6))OC InChI=1S/C15H12O5/c1-18-8-3-4-12-10(5-8)15(17)14-11(16)6-9(19-2)7-13(14)20-12/h3-7,16H,1-2H3 FWBPZAVSTQBRKT-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2OC2CCCCC21 O=c1c2ccccc2oc2ccccc12 cOC;cO;coc;c=O IMPPAT3_PHYID017512 CID_90817236 9-Dimethylhexacosane 9,9-dimethylhexacosane|9,9-dimethyl hexacosane CID_90817236 CCCCCCCCCCCCCCCCCC(CCCCCCCC)(C)C CCCCCCCCCCCCCCCCCCCCCCCCCC))))))))C)C InChI=1S/C28H58/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-28(3,4)26-24-22-12-10-8-6-2/h5-27H2,1-4H3 XTLPRIJFTXLERV-UHFFFAOYSA-N IMPPAT3_PHYID017513 CID_9250 Cyclobutane cyclobutane CID_9250 CHEBI:30377 ZINC000242614939 5X619RB2CY SCHEMBL1997 C1CCC1 CCCC4 InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 PMPVIKIVABFJJI-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 IMPPAT3_PHYID017514 CID_520911 5-Methylfurfuryl alcohol 5-methyl-2-furfuryl alcohol CID_520911 ZINC000000152340 0JVO5EFA0A SCHEMBL183308 MolPort-000-141-486 Cc1ccc(o1)CO Ccccco5)CO InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3 VOZFDEJGHQWZHU-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CO IMPPAT3_PHYID017515 CID_12729 Ethyl 10-undecenoate ethyl undec-10-enoate CID_12729 CHEMBL3182950 CHEBI:171792 ZINC000002031414 7P1S77T8BF SCHEMBL53665 C=CCCCCCCCCC(=O)OCC C=CCCCCCCCCC=O)OCC InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 FXNFFCMITPHEIT-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID017516 CID_522676 3-Methylbutyl nonanoate isoamyl nonanoate CID_522676 ZINC000002564122 IY73YYK1JQ SCHEMBL1171845 CCCCCCCCC(=O)OCCC(C)C CCCCCCCCC=O)OCCCC)C InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3 SHGMLOSSRPFLKG-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017517 CID_119908 Ethyl tridecanoate ethyl tridecanoate|Ethyl tridecanoate CID_119908 CHEBI:172102 ZINC000086002083 SCHEMBL1645398 CCCCCCCCCCCCC(=O)OCC CCCCCCCCCCCCC=O)OCC InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3 QJYYMNOTJXIOBP-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017518 CID_39914 Massoia lactone massoia lactone CID_39914 CHEMBL1991946 SCHEMBL1686964 MolPort-004-964-213 CCCCCC1CC=CC(=O)O1 CCCCCCCC=CC=O)O6 InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3 NEDIAPMWNCQWNW-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCO1 O=C1C=CCCO1 O=C1C=CCCO1 IMPPAT3_PHYID017519 CID_44583801 Ixoside ixoside CID_44583801 CHEMBL498244 ZINC000040973915 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=CC5))C=O)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h2,4-5,8-12,15-20H,1,3H2,(H,21,22)(H,23,24)/t5-,8-,9+,10-,11+,12-,15+,16+/m1/s1 AYRQUPRKTDTPEN-SQQPMCIGSA-N C1CCC(CC2CCCC3CCCC32)CC1 C1CCC(OC2OCCC3CCCC32)OC1 C1=CC2C(C=COC2OC2CCCCO2)C1 CO;CO[C@@H](O[C@H]1CCC(C(=O)O)=CO1)C;CC=C(C(=O)O)C IMPPAT3_PHYID017520 CID_14583652 Ixoric acid ixoric acid CID_14583652 CCC/C=C/C=C\C=C/C=C\CCCCCCC(=O)O CCC/C=C/C=C\C=C/C=C\CCCCCCC=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-11H,2-3,12-17H2,1H3,(H,19,20)/b5-4+,7-6-,9-8-,11-10- FCQPVKRMQXBSAO-GGBIPKAMSA-N C/C=C\C=C/C=C\C=C\C;CC(=O)O IMPPAT3_PHYID017521 CID_6437384 Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)- simmondsin CID_6437384 CHEBI:167987 ZINC000033953560 O51H15R39K SCHEMBL161237 N#C/C=C/1\[C@@H](C[C@@H]([C@@H]([C@H]1O)OC)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O N#C/C=C\[C@@H]C[C@@H][C@@H][C@H]\6O))OC)))OC))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1 KURSRHBVYUACKS-XGYNEUJOSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1OC1CCCCO1 C=C1CCCCC1OC1CCCCO1 C/C(=C\C#N)C;CO;COC;CO[C@@H](C)OC IMPPAT3_PHYID017522 CID_131751773 [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate simmondsin 2'-ferulate CID_131751773 N#C/C=C\1/C(OC2OC(CO)C(C(C2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)O)CC(C(C1O)OC)OC N#C/C=C/COCOCCO))CCC6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O))))))CCCC/6O))OC)))OC InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8- GWXJMPVVJCHQIB-USFPABIYSA-N CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1C CC1CCCCC1OC1OCCCC1OC(O)CCC1CCCCC1 C=C1CCCCC1OC1OCCCC1OC(=O)C=Cc1ccccc1 C/C(=C/C#N)C;COC(C)OC;CO;c/C=C/C(=O)OC;cOC;cO;COC IMPPAT3_PHYID017523 CID_131751109 Neoherculin neoherculin|echinacein CID_131751109 CHEBI:173761 ZINC000015146193 C/C=C\C=C\C=C/CC/C=C/C(=O)NCC(C)C C/C=C\C=C\C=C/CC/C=C/C=O)NCCC)C InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ SBXYHCVXUCYYJT-JRNWQWJGSA-N C/C=C\C=C\C=C/C;C/C=C/C(=O)NC IMPPAT3_PHYID017524 CID_156302 14-Deoxylactucin 14-deoxylactucin CID_156302 CHEMBL4099705 CC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O CC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12-,13+,14+/m0/s1 LLUKLZVIROBDGI-SCUASFONSA-N CC1CC2C(CCCC3C(C)CCC32)C1C CC1C(O)OC2C1CCCC1C(O)CCC12 C=C1C(=O)OC2C3C=CC(=O)C3=CCCC12 CC1=CC(=O)C(=C(C)C)C1;C=C1CCOC1=O;CO IMPPAT3_PHYID017525 CID_12724 4-Methyl-1-pentene 4-methyl-1-pentene CID_12724 ZINC000001706701 X10HRJ2Y7W SCHEMBL21208 C=CCC(C)C C=CCCC)C InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3 WSSSPWUEQFSQQG-UHFFFAOYSA-N C=CC IMPPAT3_PHYID017526 CID_544591 Butylcyclobutane butyl cyclobutane, CID_544591 ZINC000059587059 SCHEMBL1193058 CCCCC1CCC1 CCCCCCCC4 InChI=1S/C8H16/c1-2-3-5-8-6-4-7-8/h8H,2-7H2,1H3 RFLJRIWHBUSIOM-UHFFFAOYSA-N C1CCC1 C1CCC1 C1CCC1 IMPPAT3_PHYID017527 CID_534610 2-(2-Methylbutyl)oxirane 2-(2-methylbutyl)oxirane CID_534610 SCHEMBL52033 CC(CC)CC1CO1 CCCC))CCCO3 InChI=1S/C7H14O/c1-3-6(2)4-7-5-8-7/h6-7H,3-5H2,1-2H3 DCURUSMYSILIGA-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1CO1 IMPPAT3_PHYID017528 CID_139803 3-Ethyl-2-methylheptane 2-methyl-3-ethylheptane CID_139803 SCHEMBL598482 CCCCC(C(C)C)CC CCCCCCC)C))CC InChI=1S/C10H22/c1-5-7-8-10(6-2)9(3)4/h9-10H,5-8H2,1-4H3 NKMJCVVUYDKHAV-UHFFFAOYSA-N IMPPAT3_PHYID017529 CID_6420793 Oxalic acid, 2-ethylhexyl tetradecyl ester oxalic acid, 2-ethylhexyl tetradecyl ester CID_6420793 SCHEMBL12543376 CCCCCCCCCCCCCCOC(=O)C(=O)OCC(CCCC)CC CCCCCCCCCCCCCCOC=O)C=O)OCCCCCC))))CC InChI=1S/C24H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-27-23(25)24(26)28-21-22(6-3)19-8-5-2/h22H,4-21H2,1-3H3 OFUPYZIDSXDVJY-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID017530 CID_28468 3,7-Dimethyldecane 3,7-dimethyldecane CID_28468 SCHEMBL1810424 CCCC(CCCC(CC)C)C CCCCCCCCCC))C)))))C InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3 VDAVEASVPZDNQB-UHFFFAOYSA-N IMPPAT3_PHYID017531 CID_6420410 Oxalic acid, isohexyl pentyl ester oxalic acid, isohexyl pentyl ester CID_6420410 CCCCCOC(=O)C(=O)OCCCC(C)C CCCCCOC=O)C=O)OCCCCC)C InChI=1S/C13H24O4/c1-4-5-6-9-16-12(14)13(15)17-10-7-8-11(2)3/h11H,4-10H2,1-3H3 KJXVJSQEOQHFTO-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID017532 CID_13845 3-Methylundecane 3-methyl undecane CID_13845 SCHEMBL450926 CCCCCCCCC(CC)C CCCCCCCCCCC))C InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3 HTZWVZNRDDOFEI-UHFFFAOYSA-N IMPPAT3_PHYID017533 CID_519396 3,8-Dimethyldecane 3,8-dimethyldecane CID_519396 SCHEMBL1805229 CCC(CCCCC(CC)C)C CCCCCCCCCC))C))))))C InChI=1S/C12H26/c1-5-11(3)9-7-8-10-12(4)6-2/h11-12H,5-10H2,1-4H3 KMAHIPNGGSOJSM-UHFFFAOYSA-N IMPPAT3_PHYID017534 CID_136535 2-Methyladamantane 2-methyladamantane CID_136535 ZINC000002558883 SCHEMBL36159 MolPort-023-224-028 CC1C2CC3CC1CC(C2)C3 CCCCCCC6CCC8)C6 InChI=1S/C11H18/c1-7-10-3-8-2-9(5-10)6-11(7)4-8/h7-11H,2-6H2,1H3 VMODAALDMAYACB-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID017535 CID_8344 Bis(2-methoxyethyl) phthalate 1,2-benzenedicarboxylic acid,bis(2-methoxyethyl) ester CID_8344 CHEMBL1302251 ZINC000001577177 68W8XUO221 SCHEMBL186285 MolPort-003-931-151 COCCOC(=O)c1ccccc1C(=O)OCCOC COCCOC=O)cccccc6C=O)OCCOC InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3 HSUIVCLOAAJSRE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cC(=O)OC IMPPAT3_PHYID017536 CID_6423436 Phthalic acid, 2-cyclohexylethyl butyl ester phthalic acid, 2-cyclohexylethyl butyl ester|Phthalic acid, 2-cyclohexylethyl butyl ester CID_6423436 CCCCOC(=O)c1ccccc1C(=O)OCCC1CCCCC1 CCCCOC=O)cccccc6C=O)OCCCCCCCC6 InChI=1S/C20H28O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h7-8,11-12,16H,2-6,9-10,13-15H2,1H3 LZLFVKWDLPLUQW-UHFFFAOYSA-N CC(CCCC1CCCCC1)C1CCCCC1 OC(OCCC1CCCCC1)C1CCCCC1 O=C(OCCC1CCCCC1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID017537 CID_553025 3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane 3-isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane CID_553025 CHEBI:144334 CC(O[Si](O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C CCO[Si]O[Si]O[Si]C)C)C)))O[Si]C)C)C)))O[Si]C)C)C)))))O[Si]C)C)C)))O[Si]C)C)C)))))C InChI=1S/C18H52O7Si7/c1-18(2)19-31(20-26(3,4)5,21-27(6,7)8)25-32(22-28(9,10)11,23-29(12,13)14)24-30(15,16)17/h18H,1-17H3 MODCFEJKGWZWCR-UHFFFAOYSA-N CO[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C IMPPAT3_PHYID017538 CID_298665 Eicosane, 10-heptyl-10-octyl- 10-heptyl-10-octylicosane CID_298665 CCCCCCCCCCC(CCCCCCCCC)(CCCCCCCC)CCCCCCC CCCCCCCCCCCCCCCCCCCC)))))))))CCCCCCCC))))))))CCCCCCC InChI=1S/C35H72/c1-5-9-13-17-20-22-26-30-34-35(31-27-23-16-12-8-4,32-28-24-19-15-11-7-3)33-29-25-21-18-14-10-6-2/h5-34H2,1-4H3 FEIFRHBKEQKLTC-UHFFFAOYSA-N IMPPAT3_PHYID017539 CID_543855 22-Tricosenoic acid 22-tricosenoic acid CID_543855 CHEBI:73736 ZINC000032196458 SCHEMBL994855 MolPort-028-746-651 C=CCCCCCCCCCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCCCCCCCCCC=O)O InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2H,1,3-22H2,(H,24,25) YGTSVJQQDISEHZ-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID017540 CID_17905 1-Octadecanethiol 1-octadecanethiol CID_17905 ZINC000086050946 SCHEMBL25850 MolPort-003-938-523 CCCCCCCCCCCCCCCCCCS CCCCCCCCCCCCCCCCCCS InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 QJAOYSPHSNGHNC-UHFFFAOYSA-N CS IMPPAT3_PHYID017541 CID_5364600 5-Eicosene, (E)- 5-eicosene, CID_5364600 SCHEMBL4329290 CCCCCCCCCCCCCC/C=C/CCCC CCCCCCCCCCCCCC/C=C/CCCC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-20H2,1-2H3/b11-9+ QRJSGJWTKHSNMK-PKNBQFBNSA-N C/C=C/C IMPPAT3_PHYID017542 CID_5364420 2-Hydroxyethyl oleate 9-octadecenoic acid (z)-,2-hydroxyethyl ester CID_5364420 CHEMBL3182752 ZINC000056898838 9Z5UXZ64XA SCHEMBL93861 CCCCCCCC/C=C\CCCCCCCC(=O)OCCO CCCCCCCC/C=C\CCCCCCCC=O)OCCO InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9- MUHFRORXWCGZGE-KTKRTIGZSA-N C/C=C\C;COC(C)=O;CO IMPPAT3_PHYID017543 CID_548958 Bicyclo[3.1.1]heptan-2-one bicyclo (3.1.1)heptan-2-one CID_548958 ZINC000032213854 SCHEMBL8206110 MolPort-035-679-166 O=C1CCC2CC1C2 O=CCCCCC6C4 InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h5-6H,1-4H2 PMAXNHPFNDQMAO-UHFFFAOYSA-N CC1CCC2CC1C2 OC1CCC2CC1C2 O=C1CCC2CC1C2 CC(=O)C IMPPAT3_PHYID017544 CID_11185914 Virgatol virgatol CID_11185914 COc1cc2ccc(=O)oc2cc1OCC(C(OC)(C)C)O COcccccc=O)oc6cc%10OCCCOC))C)C))O InChI=1S/C16H20O6/c1-16(2,20-4)14(17)9-21-13-8-11-10(7-12(13)19-3)5-6-15(18)22-11/h5-8,14,17H,9H2,1-4H3 FGRJIXKDQBFFIZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 cOC;c=O;coc;COC;CO IMPPAT3_PHYID017545 CID_11592 2,5-Dimethylhexane 2,5-dimethylhexane CID_11592 ZINC000001699553 PCS13D63P8 SCHEMBL83493 MolPort-002-501-673 CC(CCC(C)C)C CCCCCC)C))))C InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3 UWNADWZGEHDQAB-UHFFFAOYSA-N IMPPAT3_PHYID017546 CID_44258268 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one tricin and its 5-glucoside CID_44258268 OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccO)ccc6c=O)cco6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21+,22?,23-/m1/s1 FLSOTPIEFVBPBU-YFNQFTQVSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cO;c=O;coc;cOC IMPPAT3_PHYID017547 CID_13577316 Rhodalin rhodalin CID_13577316 ZINC000059771266 R7PYT7CAEL Oc1ccc(cc1)c1oc2c(O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)c(O)cc(c2c(=O)c1O)O Occcccc6))coccO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))cO)ccc6c=O)c%10O))))O InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)17-15(27)14(26)12-9(22)5-10(23)18(19(12)30-17)31-20-16(28)13(25)11(24)6-29-20/h1-5,11,13,16,20-25,27-28H,6H2/t11-,13+,16-,20+/m1/s1 HSBPTANNLNRKFF-AGOBOLRFSA-N CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 cO;coc;cO[C@@H](C)OC;CO;c=O IMPPAT3_PHYID017548 CID_91827018 Rhodiolgin rhodiolgin CID_91827018 ZINC000238746600 K1E4B8S1S7 O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(c(c1)O)O O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6O))occc6=O))O))cccccc6)O))O InChI=1S/C21H20O12/c1-6-13(25)16(28)18(30)21(31-6)32-11-5-10(24)12-15(27)17(29)19(33-20(12)14(11)26)7-2-3-8(22)9(23)4-7/h2-6,13,16,18,21-26,28-30H,1H3/t6-,13-,16+,18+,21-/m0/s1 NEUWGQOEDGCMSK-NNURTEGNSA-N CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 CO;cO;cO[C@@H](C)OC;coc;c=O IMPPAT3_PHYID017549 CID_76968916 Rhodiolgidin rhodiolgidin CID_76968916 ZINC000212635593 AX83TOZ7W1 OC[C@H]1O[C@@H](Oc2c(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))cccc6occccccc6)O))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O17/c1-7-15(32)18(35)21(38)26(40-7)41-12-5-11(31)14-17(34)20(37)23(8-2-3-9(29)10(30)4-8)43-25(14)24(12)44-27-22(39)19(36)16(33)13(6-28)42-27/h2-5,7,13,15-16,18-19,21-22,26-33,35-39H,6H2,1H3/t7-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1 KPCPRCRZARJYDU-LCRMOASBSA-N CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)c(OC3CCCCO3)ccc12 CO;cO[C@@H](C)OC;coc;cO;c=O IMPPAT3_PHYID017550 CID_91864469 Rhodionidin rhodionidin CID_91864469 ZINC000238762490 6M033POR79 OC[C@H]1O[C@@H](Oc2c(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))cccc6occccccc6))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H30O16/c1-8-15(31)18(34)21(37)26(39-8)40-12-6-11(30)14-17(33)20(36)23(9-2-4-10(29)5-3-9)42-25(14)24(12)43-27-22(38)19(35)16(32)13(7-28)41-27/h2-6,8,13,15-16,18-19,21-22,26-32,34-38H,7H2,1H3/t8-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1 CQFZDNWCTZWQSH-UCPCOQSFSA-N CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2CC1CCCCC1 OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2OC1CCCCO1 O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)c(OC3CCCCO3)ccc12 CO;c=O;cO[C@@H](C)OC;cO;coc IMPPAT3_PHYID017551 CID_13577326 Rhodalidin rhodalidin CID_13577326 ZINC000196088954 B3O599Q1UA OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C26H28O16/c27-6-13-16(33)18(35)20(37)26(39-13)42-24-17(34)14-10(29)5-11(30)22(41-25-19(36)15(32)12(31)7-38-25)23(14)40-21(24)8-1-3-9(28)4-2-8/h1-5,12-13,15-16,18-20,25-33,35-37H,6-7H2/t12-,13-,15+,16-,18+,19-,20-,25+,26+/m1/s1 KAMNGBDKYCAJCF-BPCHNOSOSA-N CC1C2CCCC(CC3CCCCC3)C2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 CO;cO[C@@H](C)OC;cO;coc;c=O IMPPAT3_PHYID017552 CID_10320370 Rosarin rosarin CID_10320370 CHEBI:137499 ZINC000038513295 PQA54L0KFI SCHEMBL14705646 MolPort-020-005-856 OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H]O[C@@H]OC/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1 IEBFEMIXXHIISM-YZOUKVLTSA-N C1CCC(CCCCC2CCCC(CCC3CCCC3)C2)CC1 C1CCC(CCCOC2CCCC(COC3CCCO3)O2)CC1 C(=Cc1ccccc1)COC1CCCC(COC2CCCO2)O1 CO;CO[C@@H](C)OC;c/C=C/C IMPPAT3_PHYID017553 CID_5280656 Rosin rosin CID_5280656 CHEMBL4175856 ZINC000004096342 SCHEMBL15641934 MolPort-019-937-076 OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1 KHPCPRHQVVSZAH-GUNCLKARSA-N C1CCC(CCCCC2CCCCC2)CC1 C1CCC(CCCOC2CCCCO2)CC1 C(=Cc1ccccc1)COC1CCCCO1 CO;CO[C@@H](C)OC;c/C=C/C IMPPAT3_PHYID017554 CID_10314695 Rosiridin rosiridin CID_10314695 OC[C@H]1O[C@@H](OC/C=C(/C(CC=C(C)C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC/C=C/CCC=CC)C))))O))\C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11?,12-,13-,14+,15-,16-/m1/s1 PBPYEEMQIFDGSQ-MIYBPCGNSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID017555 CID_14778358 Rhodiolin rhodiolin CID_14778358 CHEMBL594871 OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(c2ccc(cc2)O)c(c1=O)O)O OC[C@H]OccO[C@@H]6cccccc6)OC)))O)))))))cccc6occccccc6))O)))))cc6=O))O))))))O InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1 POVCYOFRCMBMKD-XMSQKQJNSA-N CC1CC(C2CCCCC2)CC2C1CCC1CC(C3CCCCC3)CCC12 OC1CC(C2CCCCC2)OC2C1CCC1OC(C3CCCCC3)COC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC(c1ccccc1)CO3 CO;c=O;cO;cOC;coc IMPPAT3_PHYID017556 CID_11953913 Spirasine I spirasine 1 CID_11953913 CHEBI:9237 O=C1C[C@@]23C=C(C)[C@H]4CC2[C@@H]2[C@@]5([C@H]1[C@@](C)(CCC5)C1OCCN21)[C@]3(O)C4 O=CC[C@@]C=CC)[C@H]CC6[C@@H][C@@][C@H]%11[C@@]C)CCC6)))COCCN95)))))))[C@]9O)C7 InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/t13-,14?,16+,17+,18?,19+,20-,21+,22-/m0/s1 BDYVYNKEWLPLCY-SRCHUMBQSA-N CC1CC23CCC4CC2C2C5CCCC5C5CCCC2(C15)C3C4 OC1CC23CCC4CC2C2N5CCOC5C5CCCC2(C15)C3C4 O=C1CC23C=CC4CC2C2N5CCOC5C5CCCC2(C15)C3C4 CC(=O)C;CC(=CC)C;CC1OCCN1C;CO IMPPAT3_PHYID017557 CID_91895271 [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate spiradine f CID_91895271 MolPort-035-705-639 CC(=O)O[C@@H]1[C@H]2OC3[C@@]4([C@H]1[C@@](C)(CCC4)[C@H]1N3CCO1)[C@H]1[C@@]32CC[C@H](C(=C)C3)C1 CC=O)O[C@@H][C@H]OC[C@@][C@H]6[C@@]C)CCC6)))[C@H]N6CCO5)))))))[C@H][C@]6CC[C@H]C=C)C6))C6 InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1 HSZMQRORNAEJTB-YBUCERMMSA-N CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42 CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 CC(=O)OC;COC(C)N1CCO[C@H]1C;C=C(C)C IMPPAT3_PHYID017558 CID_441757 Spiramine A spiramine a CID_441757 CHEBI:9235 ZINC000056871280 CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@@H]1O[C@@H]4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@@H]1N4CCO1)(C)CCC5 CC=O)O[C@H]C=C)[C@H]CC[C@@]6[C@@H]O[C@@H][C@][C@@H]6C%10))[C@H]C6)[C@@][C@@H]N6CCO5)))))C)CCC6 InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1 ZPELMDXCJZDIBP-OWOZRORESA-N CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42 CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 CC(=O)OC;C=C(C)C;CO[C@H](C)N1CCO[C@@H]1C IMPPAT3_PHYID017559 CID_500088 (12-Methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl) acetate spiramine b CID_500088 CC(=O)OC1C(=C)C2CCC31C1OC4C5(C3C2)C(C1)C(C1N4CCO1)(C)CCC5 CC=O)OCC=C)CCCC6COCCC6C%10))CC6)CCN6CCO5)))))C)CCC6 InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3 ZPELMDXCJZDIBP-UHFFFAOYSA-N CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42 CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 COC(C)=O;C=C(C)C;COC(C)N1CCOC1C IMPPAT3_PHYID017560 CID_65319 Dihydrobetulinic acid dihydrobetulinic acid CID_65319 CHEBI:65485 ZINC000013604192 SCHEMBL3781854 CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O)C CC[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O))))))C InChI=1S/C30H50O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 PZXJOHSZQAEJFE-FZFNOLFKSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 CO;CC(=O)O IMPPAT3_PHYID017561 CID_79740 Naphtho[2,3-b]furan-4,9-dione naphtho-[2,3-b]-furan-4-,9-dione CID_79740 CHEMBL62539 ZINC000005934736 SCHEMBL28782 O=C1c2ccccc2C(=O)c2c1occ2 O=Ccccccc6C=O)cc%10occ5 InChI=1S/C12H6O3/c13-10-7-3-1-2-4-8(7)11(14)12-9(10)5-6-15-12/h1-6H QMKMOPXRLXYBLI-UHFFFAOYSA-N CC1C2CCCCC2C(C)C2CCCC12 OC1C2CCCCC2C(O)C2OCCC12 O=C1c2ccccc2C(=O)c2occc21 cC(=O)c;coc IMPPAT3_PHYID017562 CID_320362 7-Prenyloxycoumarin 7-(3-methyl-2-butenyloxy) coumarin CID_320362 CHEMBL156692 ZINC000000388776 SCHEMBL4898255 MolPort-001-799-661 CC(=CCOc1ccc2c(c1)oc(=O)cc2)C CC=CCOcccccc6)oc=O)cc6))))))))))))C InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3 SMHJTSOVVRGDEO-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2O1 O=c1ccc2ccccc2o1 CC=C(C)C;cOC;coc;c=O IMPPAT3_PHYID017563 CID_94322 3-Methylnonadecane 3-methylnonadecane CID_94322 SCHEMBL4917806 CCCCCCCCCCCCCCCCC(CC)C CCCCCCCCCCCCCCCCCCC))C InChI=1S/C20H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h20H,4-19H2,1-3H3 NYRRMADCQLTNBX-UHFFFAOYSA-N IMPPAT3_PHYID017564 CID_251510 2-Isopropyl-4-methoxy-5-methyl-phenol p-methoxy thymol CID_251510 SCHEMBL1494397 COc1cc(C(C)C)c(cc1C)O COcccCC)C))ccc6C)))O InChI=1S/C11H16O2/c1-7(2)9-6-11(13-4)8(3)5-10(9)12/h5-7,12H,1-4H3 BXIJYKUDHDLSQP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO IMPPAT3_PHYID017565 CID_625348 7-Ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one 13β-methyl-13-vinyl podocarp-7-en-3-one|Pimara-7,15-dien-3-one CID_625348 C=CC1(C)CCC2C(=CCC3C2(C)CCC(=O)C3(C)C)C1 C=CCC)CCCC=CCCC6C)CCC=O)C6C)C)))))))))C6 InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-16H,1,8-13H2,2-5H3 YAXFLCDQLAZOPS-UHFFFAOYSA-N CC1CCC2C(CCC3CCCCC32)C1 OC1CCC2C(CCC3CCCCC32)C1 O=C1CCC2C(CC=C3CCCCC32)C1 C=CC;CC=C(C)C;CC(=O)C IMPPAT3_PHYID017566 CID_44257464 2-Hydroxy-4-methoxypterocarpin 2-hydroxy-4-methoxy pterocarpin(2-hydroxy-3,4-dimethoxy-8,9-methylene dioxypterocarpan) CID_44257464 COc1c(O)cc2c(c1OC)OCC1C2Oc2c1cc1c(c2)OCO1 COccO)cccc6OC)))OCCC6Occ5cccc6)OCO5 InChI=1S/C18H16O7/c1-20-17-11(19)3-9-15-10(6-22-16(9)18(17)21-2)8-4-13-14(24-7-23-13)5-12(8)25-15/h3-5,10,15,19H,6-7H2,1-2H3 GPFUEUABGPAZKE-UHFFFAOYSA-N C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 cOC;cO;c1cOCO1 IMPPAT3_PHYID017567 CID_14583600 ulexone A ulexone a CID_14583600 CHEMBL461062 ZINC000014825201 CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C)O)C CC=CCccO)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O)))))))C InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-20(27)22-23(28)18(13-29-24(17)22)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-13,26-27H,7H2,1-4H3 ZPJWXFWZRLIDMC-UHFFFAOYSA-N CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 CC=C(C)C;cO;coc;c=O;cC=CC;cOC IMPPAT3_PHYID017568 CID_14583601 Ulexone B ulexone b CID_14583601 ZINC000014825203 Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C OcccOCC)C)C=Cc6cc%10c=O)cco6))cccccc6)C=CCO6)C)C InChI=1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3 ACNNVOPYPNMOSB-UHFFFAOYSA-N CC1C(C2CCC3CCCCC3C2)CCC2C3CCCCC3CCC12 OC1C(C2CCC3OCCCC3C2)COC2C3CCCOC3CCC12 O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC=C3 cO;cOC;cC=CC;c=O;coc IMPPAT3_PHYID017569 CID_14583602 Ulexone C ulexone c CID_14583602 Oc1cc2OC(Cc2c2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C(O)(C)C OcccOCCc5cc9c=O)cco6))cccccc6)C=CCO6)C)C)))))))))))))))CO)C)C InChI=1S/C25H24O6/c1-24(2)8-7-14-9-13(5-6-18(14)31-24)16-12-29-23-15-10-20(25(3,4)28)30-19(15)11-17(26)21(23)22(16)27/h5-9,11-12,20,26,28H,10H2,1-4H3 RHNKNAQMIBBEOO-UHFFFAOYSA-N CC1C(C2CCC3CCCCC3C2)CCC2C3CCCC3CCC12 OC1C(C2CCC3OCCCC3C2)COC2C3CCOC3CCC12 O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC3 cO;cOC;c=O;coc;cC=CC;CO IMPPAT3_PHYID017570 CID_14583603 Ulexone D ulexone d CID_14583603 OCC1(C)C=Cc2c(O1)cc(c1c2occ(c1=O)c1ccc2c(c1)C=CC(O2)(C)C)O OCCC)C=CccO6)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O InChI=1S/C25H22O6/c1-24(2)8-6-15-10-14(4-5-19(15)30-24)17-12-29-23-16-7-9-25(3,13-26)31-20(16)11-18(27)21(23)22(17)28/h4-12,26-27H,13H2,1-3H3 FECHDMKKULRSDG-UHFFFAOYSA-N CC1C(C2CCC3CCCCC3C2)CCC2C3CCCCC3CCC12 OC1C(C2CCC3OCCCC3C2)COC2C3CCCOC3CCC12 O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC=C3 CO;cC=CC;cOC;coc;c=O;cO IMPPAT3_PHYID017571 CID_125776 Canavalmine canavalmine CID_125776 SCHEMBL3054702 NCCCCNCCCNCCCCN NCCCCNCCCNCCCCN InChI=1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2 RZOHQCYUTFAJLA-UHFFFAOYSA-N CN;CNC IMPPAT3_PHYID017572 CID_164656 1,4-Diamino-2-butanol 2-hydroxyputrescine CID_164656 SCHEMBL21575 MolPort-028-749-750 NCCC(CN)O NCCCCN))O InChI=1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2 HXMVNCMPQGPRLN-UHFFFAOYSA-N CN;CO IMPPAT3_PHYID017573 CID_86583361 Globoside globoside|globoside CID_86583361 CHEBI:84125 CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O CCCCCCCCCCCCC/C=C/[C@H][C@@H]NC=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)))))))))))))))))))))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6NC=O)C))))O))O)))))))O))))))))))))))))))O InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/m0/s1 WSOCRZVLWFROQD-NCMUZYOHSA-N C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1 C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1 C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1 C/C=C/C;CC(=O)NC;C/C=C\C;CO[C@@H](C)OC;CO;CO[C@H](C)OC IMPPAT3_PHYID017574 CID_101204 trans-Dihydronarciclasine trans-dihydronarciclasine CID_101204 CHEMBL464432 SCHEMBL14732745 O[C@H]1C[C@H]2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1O O[C@H]C[C@H][C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6+,9-,10-,12+/m1/s1 SBTGHBALOCEVOR-PUZXQUAOSA-N CC1CC2CCCCC2C2CC3CCCC3CC12 OC1NC2CCCCC2C2CC3OCOC3CC12 O=C1NC2CCCCC2c2cc3c(cc21)OCO3 CO;cC(=O)NC;c1cOCO1;cO IMPPAT3_PHYID017575 CID_11876135 Dihydrolycorine dihydrolycorine CID_11876135 CHEMBL583061 ZINC000004081860 Z7N4S72301 SCHEMBL21578274 MolPort-002-526-469 O[C@H]1C[C@H]2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 O[C@H]C[C@H]CCN[C@H]5[C@@H][C@@H]9O))cccOCOc5cc9C%13 InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14+,15-,16-/m1/s1 VJILFEGOWCJNIK-MGRBZGILSA-N C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54 C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23 c1c2c(cc3c1OCO3)C1CCCC3CCN(C2)C31 CO;CN(C)C;c1cOCO1 IMPPAT3_PHYID017576 CID_573106 8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol nerinine CID_573106 COc1cc2C3C(CC=C4C3N(C)CC4)OC(c2c(c1OC)OC)O COcccCCCC=CC6NC)CC5)))))))OCc6cc%10OC)))OC))))O InChI=1S/C19H25NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16,19,21H,6-8H2,1-4H3 MNAREALDHXFRFJ-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCC3CCCC3C12 C1CCC2C(C1)COC1CCC3CCNC3C12 C1=C2CCNC2C2c3ccccc3COC2C1 cOC;CC=C(C)C;CN(C)C;cC(O)OC IMPPAT3_PHYID017577 CID_124121996 5-Azulenemethanol 5-azulenemethanol CID_124121996 SCHEMBL18297788 OCc1cccc2-c(c1)ccc2 OCccccc-cc7)ccc5 InChI=1S/C11H10O/c12-8-9-3-1-4-10-5-2-6-11(10)7-9/h1-7,12H,8H2 YTJZRHVGZOVOMX-UHFFFAOYSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 c1ccc2cccc-2cc1 CO IMPPAT3_PHYID017578 CID_6918652 Mearnsitrin mearnsitrin CID_6918652 CHEMBL3109438 CHEBI:167827 ZINC000031158282 MolPort-001-741-091 COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O COccO)cccc6O)))cocccO)ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 NAQNISJXKDSYJD-DHWIRCOFSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cOC;cO;coc;c=O;cO[C@@H](C)OC IMPPAT3_PHYID017579 CID_44259088 Kaempferide 3-rhamnoside kaempferide 3-rhamnoside CID_44259088 COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O COcccccc6))cocccO)ccc6c=O)c%10O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))O InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9?,16-,18?,19-,22-/m0/s1 NUFNGCDVYZKSKE-PTCZFTINSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 cOC;coc;cO;c=O;cO[C@@H](C)OC;CO IMPPAT3_PHYID017580 CID_10923312 Glochidine glochidine[1up-1,20(29)-dien-3-one] CID_10923312 CCCCCCC12CCC(=O)N1CCc1n2cnc1 CCCCCCCCCC=O)N5CCcn9cnc5 InChI=1S/C15H23N3O/c1-2-3-4-5-8-15-9-6-14(19)17(15)10-7-13-11-16-12-18(13)15/h11-12H,2-10H2,1H3 UQSZEARLICPLFX-UHFFFAOYSA-N CC1CCC2C1CCC1CCCC12 OC1CCC2N1CCC1CNCN12 O=C1CCC2N1CCc1cncn12 CC(=O)N(C)C;cn(c)C;cnc IMPPAT3_PHYID017581 CID_481707 [(2R,3R,4bR,8R,8aR,9S)-9-hydroxy-2,3-dimethyl-3-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,4,4a,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-oxirane]-8a-yl]methyl acetate ajugarin-i CID_481707 CC(=O)OC[C@@]12[C@@H](O)CC3C([C@H]1CCC[C@@]12CO1)C[C@@]([C@@H](C3)C)(C)CCC1=CC(=O)OC1 CC=O)OC[C@@][C@@H]O)CCC[C@H]6CCC[C@]%10CO3)))))))C[C@@][C@@H]C6)C))C)CCC=CC=O)OC5 InChI=1S/C26H38O6/c1-16-9-19-11-22(28)26(15-31-17(2)27)21(5-4-7-25(26)14-32-25)20(19)12-24(16,3)8-6-18-10-23(29)30-13-18/h10,16,19-22,28H,4-9,11-15H2,1-3H3/t16-,19?,20?,21-,22+,24-,25+,26+/m1/s1 PNWZOPZSXKKETE-XIUSWLETSA-N CC1CCC(CCC2CCC3CCC4C(CCCC45CC5)C3C2)C1 OC1CC(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1 O=C1C=C(CCC2CCC3CCC4C(CCCC45CO5)C3C2)CO1 COC(C)=O;CO;C[C@@]1(C)CO1;CC1=CC(=O)OC1 IMPPAT3_PHYID017582 CID_14356990 [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate ajugamarin f4 CID_14356990 CC[C@@H](C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)COC(=O)C)OC(=O)C)C CC[C@@H]C=O)O[C@H]C=CC=O)OC5)))))C[C@@]C)[C@H]C)C[C@@H][C@@][C@@H]6CCC[C@]6CO3)))))))COC=O)C)))))OC=O)C)))))))))))C InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28-,29-/m0/s1 LJHYCABROUGORR-DUWLCKCXSA-N CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 CC(=O)OC;COC(C)=O;CC1=CC(=O)OC1;C[C@@]1(C)CO1 IMPPAT3_PHYID017583 CID_91747199 1,10-Epoxyfuranoeremophilane 1,10-epoxyfuranoeremophilane|1,10-Epoxyfuranoeremophilane CID_91747199 ZINC000231154506 C[C@H]1CC[C@H]2[C@@]3([C@]1(C)Cc1c(C3)occ1C)O2 C[C@H]CC[C@H][C@@][C@]6C)CccC6)occ5C))))))))O3 InChI=1S/C15H20O2/c1-9-8-16-12-7-15-13(17-15)5-4-10(2)14(15,3)6-11(9)12/h8,10,13H,4-7H2,1-3H3/t10-,13-,14+,15-/m0/s1 JEMHOLDSLYRZHT-HPEDKQMDSA-N C1CC2CC3CCCC4CC34CC2C1 C1CC2CC3CCOC3CC23OC3C1 c1cc2c(o1)CC13OC1CCCC3C2 C[C@@H]1O[C@]1(C)C;coc IMPPAT3_PHYID017584 CID_22217 4-Nonanol 4-nonanol CID_22217 SCHEMBL510814 MolPort-003-911-143 CCCCCC(CCC)O CCCCCCCCC)))O InChI=1S/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3 IXUOEGRSQCCEHB-UHFFFAOYSA-N CO IMPPAT3_PHYID017585 CID_84467 4-Undecanone 4-undecanone CID_84467 ZINC000001606033 SCHEMBL579987 MolPort-006-121-067 CCCCCCCC(=O)CCC CCCCCCCC=O)CCC InChI=1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h3-10H2,1-2H3 NBSLHMOSERBUOV-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017586 CID_551295 11-Methyl-4-dodecanone 11-methyl-4-dodecanone CID_551295 CCCC(=O)CCCCCCC(C)C CCCC=O)CCCCCCCC)C InChI=1S/C13H26O/c1-4-9-13(14)11-8-6-5-7-10-12(2)3/h12H,4-11H2,1-3H3 HKKPNGKIYAETLS-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017587 CID_98972 4-Tridecanol 4-tridecanol|4-Tridecanol CID_98972 CHEMBL1922859 SCHEMBL105856 CCCCCCCCCC(CCC)O CCCCCCCCCCCCC)))O InChI=1S/C13H28O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h13-14H,3-12H2,1-2H3 VHNLHPIEIIHMHH-UHFFFAOYSA-N CO IMPPAT3_PHYID017588 CID_551475 4-Hexadecanone 4-hexadecanone CID_551475 CHEMBL3273570 SCHEMBL3121664 CCCCCCCCCCCCC(=O)CCC CCCCCCCCCCCCC=O)CCC InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h3-15H2,1-2H3 JWIKKFZLSSZWRK-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017589 CID_29718 3-Butyl-5-methyldihydro-2(3H)-furanone dihydro-3-methyl-5-butyl-2(3h)-furanone CID_29718 SCHEMBL16976466 CCCCC1CC(OC1=O)C CCCCCCCOC5=O)))C InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3 SLHHEERUKABFQC-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1CCCO1 COC(=O)C IMPPAT3_PHYID017590 CID_180523 Methyl 3-hydroxytetradecanoate methyl 3-hydroxytetradecanoate CID_180523 SCHEMBL2504944 MolPort-035-882-141 CCCCCCCCCCCC(CC(=O)OC)O CCCCCCCCCCCCCC=O)OC))))O InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h14,16H,3-13H2,1-2H3 UOZZAMWODZQSOA-UHFFFAOYSA-N CO;COC(C)=O IMPPAT3_PHYID017591 CID_103553 Methyl 3-hydroxyhexadecanoate methyl 3-hydroxyhexadecanoate CID_103553 CHEMBL2269935 CHEBI:29479 SCHEMBL1901941 MolPort-003-941-664 CCCCCCCCCCCCCC(CC(=O)OC)O CCCCCCCCCCCCCCCC=O)OC))))O InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 YBTWUESFQWFDMR-UHFFFAOYSA-N COC(C)=O;CO IMPPAT3_PHYID017592 CID_6429068 Butyl 3-methylhexanoate butyl 3-methylhexanoate CID_6429068 SCHEMBL1881321 CCCCOC(=O)CC(CCC)C CCCCOC=O)CCCCC)))C InChI=1S/C11H22O2/c1-4-6-8-13-11(12)9-10(3)7-5-2/h10H,4-9H2,1-3H3 GTKBJPASOLCDLM-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017593 CID_21584 3,5-Dimethylcyclohexanol 3,5-dimethylcyclohexanol CID_21584 CHEBI:88850 SCHEMBL961521 MolPort-003-926-168 CC1CC(C)CC(C1)O CCCCC)CCC6)O InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3 WIYNOPYNRFPWNB-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO IMPPAT3_PHYID017594 CID_6779 Butyl cyclohexyl phthalate butyl cyclohexyl phthalate CID_6779 ZINC000001695991 BI70L704B7 SCHEMBL271491 MolPort-006-110-325 CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1 CCCCOC=O)cccccc6C=O)OCCCCCC6 InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3 BHKLONWXRPJNAE-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCCC1 OC(OC1CCCCC1)C1CCCCC1 O=C(OC1CCCCC1)c1ccccc1 cC(=O)OC IMPPAT3_PHYID017595 CID_102081298 Sprengerinin A sprengerinina (3-o-[beta-d-xylo-(1->4)-beta-d-gluco]-(25r)-spirost-5-en-3beta-ol) CID_102081298 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)30(42)33(27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-/m1/s1 SNJAEJPQJPMZDC-HVPTUOIESA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CO[C@@H](OC)C;CC=C(C)C;CO[C@@](C)(C)OC IMPPAT3_PHYID017596 CID_44583957 Sprengerinin C sprengerinin c (3-o{[alpha-rhamno-(1->2)] [beta-d-xylo-(1->4)]-beta-d-gluco}-(25r)-spirost-5-en-3beta-ol) CID_44583957 CHEMBL505077 ZINC000255218490 OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 HSOMTBUZSIVDQK-QYOOOATOSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 CO;CO[C@@H](C)OC;CC=C(C)C;CO[C@@](C)(C)OC;CO[C@@H](OC)C IMPPAT3_PHYID017597 CID_529806 2-Tricosanone tricosanone CID_529806 SCHEMBL6894926 CCCCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C23H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)24/h3-22H2,1-2H3 HMGAHRPPRPQDAS-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017598 CID_11675 2,2,3,3-Tetramethylbutane 2,2,3,3-tetramethylbutane CID_11675 ZINC000001690981 EB34RI15NY SCHEMBL138795 MolPort-002-501-955 CC(C(C)(C)C)(C)C CCCC)C)C))C)C InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3 OMMLUKLXGSRPHK-UHFFFAOYSA-N IMPPAT3_PHYID017599 CID_15431 Ethylcyclopentane ethylcyclopentane CID_15431 ZINC000001699534 Q7W1V2C3DJ SCHEMBL9954 CCC1CCCC1 CCCCCCC5 InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3 IFTRQJLVEBNKJK-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID017600 CID_6429398 Cyclopentane, 1,2,4-trimethyl-, trans,cis- 1alpha,2β,4alpha-trimethylcyclopentane CID_6429398 ZINC000002034532 CC1C[C@@H]([C@H](C1)C)C CCC[C@@H][C@H]C5)C))C InChI=1S/C8H16/c1-6-4-7(2)8(3)5-6/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1 PNUFYSGVPVMNRN-YUMQZZPRSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID017601 CID_6432144 Cyclopentane, 1,2,3-trimethyl-, (1alpha,2alpha,3beta)- 1alpha,2alpha,3β-trimethylcyclopentane CID_6432144 CC1[C@@H](C)CC[C@@H]1C CC[C@@H]C)CC[C@@H]5C InChI=1S/C8H16/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7-/m0/s1 VCWNHOPGKQCXIQ-BQBZGAKWSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID017602 CID_11549 1,1-Dimethylcyclohexane 1,1-dimethylcyclohexane CID_11549 ZINC000001699541 2MEV4299RC SCHEMBL4469 CC1(C)CCCCC1 CCC)CCCCC6 InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3 QEGNUYASOUJEHD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID017603 CID_136729 1-Ethyl-2-methylcyclopentane 1-ethyl,2-methylcyclopentane|1-Ethyl-2-methylcyclopentane CID_136729 SCHEMBL597926 CCC1CCCC1C CCCCCCC5C InChI=1S/C8H16/c1-3-8-6-4-5-7(8)2/h7-8H,3-6H2,1-2H3 BSKOLJVTLRLTHE-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID017604 CID_519387 3,7-Dimethylundecane 3,7-dimethylundecane CID_519387 CHEBI:139058 SCHEMBL2472239 CCCCC(CCCC(CC)C)C CCCCCCCCCCC))C)))))C InChI=1S/C13H28/c1-5-7-9-13(4)11-8-10-12(3)6-2/h12-13H,5-11H2,1-4H3 QQWXDSCYXKZATG-UHFFFAOYSA-N IMPPAT3_PHYID017605 CID_7964 Chlorobenzene chlorobenzene CID_7964 CHEMBL16200 CHEBI:28097 ZINC000000896527 K18102WN1G SCHEMBL2044 MolPort-000-872-062 Clc1ccccc1 Clcccccc6 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H MVPPADPHJFYWMZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cCl IMPPAT3_PHYID017606 CID_252327 (1S,2S,4S)-1,2,4-trimethylcyclohexane 1alpha,2β,4β-trimethylcyclohexane CID_252327 ZINC000001561952 C[C@H]1CC[C@@H]([C@H](C1)C)C C[C@H]CC[C@@H][C@H]C6)C))C InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1 VCJPCEVERINRSG-CIUDSAMLSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID017607 CID_16662 2,5-Dimethylheptane 2,5-dimethylheptane CID_16662 SCHEMBL108583 CCC(CCC(C)C)C CCCCCCC)C))))C InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3 HQZHQNKZOYIKQC-UHFFFAOYSA-N IMPPAT3_PHYID017608 CID_643587 cis-Hydrindane cis-octahydro-1h-indene CID_643587 CHEBI:49306 ZINC000064624841 8SZ801C84W SCHEMBL7178533 C1CC[C@H]2[C@@H](C1)CCC2 CCC[C@H][C@@H]C6)CCC5 InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+ BNRNAKTVFSZAFA-DTORHVGOSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 IMPPAT3_PHYID017609 CID_28455 4-Methylnonane 4-methylnonane CID_28455 SCHEMBL323637 CCCCCC(CCC)C CCCCCCCCC)))C InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3 IALRSQMWHFKJJA-UHFFFAOYSA-N IMPPAT3_PHYID017610 CID_590836 Diisononyl phthalate bis-7-methyloctylphthalate|bis-(7-methyloctyl)phthalate CID_590836 CHEMBL1905899 CHEBI:35459 ZINC000004538442 4010KIX4CK SCHEMBL21592 MolPort-003-913-210 CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C CCCCCCCCOC=O)cccccc6C=O)OCCCCCCCC)C))))))))))))))))))))))))C InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 HBGGXOJOCNVPFY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017611 CID_590877 4-Methoxy-3-[(quinolin-8-yloxy)methyl]benzaldehyde 4-methoxy-3-(8-quinolinyloxy-methyl)benzaldehyde CID_590877 ZINC000002573201 MolPort-000-156-996 COc1ccc(cc1COc1cccc2c1nccc2)C=O COcccccc6COcccccc6nccc6))))))))))))))C=O InChI=1S/C18H15NO3/c1-21-16-8-7-13(11-20)10-15(16)12-22-17-6-2-4-14-5-3-9-19-18(14)17/h2-11H,12H2,1H3 KAIREKLWZOZJFY-UHFFFAOYSA-N C1CCC(CCC2CCCC3CCCCC32)CC1 C1CCC(COC2CCCC3CCCNC32)CC1 c1ccc(COc2cccc3cccnc23)cc1 cOC;cnc;cC=O IMPPAT3_PHYID017612 CID_15372159 Oct-1-EN-2-OL 1-octen-2-ol CID_15372159 SCHEMBL49642 CCCCCCC(=C)O CCCCCCC=C)O InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h9H,2-7H2,1H3 LNGYMCOWZUPVOA-UHFFFAOYSA-N C=C(C)O IMPPAT3_PHYID017613 CID_81597 11-Phenoxyundecanoic acid 11-phenoxy-undecanoic acid CID_81597 ZINC000001600681 SCHEMBL503552 MolPort-001-792-026 OC(=O)CCCCCCCCCCOc1ccccc1 OC=O)CCCCCCCCCCOcccccc6 InChI=1S/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19) FRSQLPPSRJNREN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(=O)O;cOC IMPPAT3_PHYID017614 CID_591066 Phthalic acid, heptyl octyl ester heptyloctylphthalate CID_591066 SCHEMBL7185217 CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC CCCCCCCCOC=O)cccccc6C=O)OCCCCCCC InChI=1S/C23H36O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3 KFGWBTZKOAMKOT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017615 CID_560278 Methyl 2-methylhexacosanoate methyl 2-methyl hexacosanoate CID_560278 CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)C CCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC)))C InChI=1S/C28H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28(29)30-3/h27H,4-26H2,1-3H3 GIISEZSGTRPFSO-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017616 CID_33934 Diisooctyl phthalate isooctyl phthalate|Diisooctyl phthalate|diisooctylphthalate|Diisooctyl phthalate CID_33934 CHEMBL3186540 CHEBI:34710 ZINC000004655188 6A121LGB40 SCHEMBL109014 MolPort-005-941-833 CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C CCCCCCCOC=O)cccccc6C=O)OCCCCCCC)C))))))))))))))))))))))C InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 IJFPVINAQGWBRJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017617 CID_34781 Dehydrocorydaline dehydrocorydaline CID_34781 CHEMBL1917176 CHEBI:81342 ZINC000000597214 SCHEMBL14513602 MolPort-020-006-016 COc1cc2CC[n+]3c(-c2cc1OC)c(C)c1c(c3)c(OC)c(cc1)OC COcccCC[n+]c-c6cc%10OC)))))cC)ccc6)cOC))ccc6))OC InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1 RFKQJTRWODZPHF-UHFFFAOYSA-N C1CCC2CC3C(CCC4CCCCC43)CC2C1 C1CCC2CN3CCC4CCCCC4C3CC2C1 c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 cOC;c[n+](c)C IMPPAT3_PHYID017618 CID_3084035 Ergotoxine ergotoxine|Ergotoxine CID_3084035 13GR36R05G SCHEMBL3009864 O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)CC(=O)N1[C@H]2CCC1)O)C(C)C O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@@]O[C@@]NC5=O))CC=O)N[C@H]6CCC5))))))))O)))CC)C InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1 XLMJRFCCCWFQRE-SJRQCXNHSA-N CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 CN1C(=O)[C@](C)(NC(C)=O)O[C@@]1(O)C;CN(C)C;cC(=CC)C;c[nH]c;CC(=O)N(C)C IMPPAT3_PHYID017619 CHEMSPIDER_28288342 Gynuradienol gynuradienol C[C@@H]1CCC[C@@]2(C1=CC(=CC2)C(O)(C)C)C C[C@@H]CCC[C@@]C6=CC=CC6))CO)C)C)))))C InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h7,10-11,16H,5-6,8-9H2,1-4H3/t11-,15+/m1/s1 SCFWEZZRBBRNAV-ABAIWWIYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2=C1 CC1=CCCC(=C1)C;CO IMPPAT3_PHYID017620 CID_129848146 Kauran-18-al kauran-18-al CID_129848146 O=CC[C@]12CCCC([C@@H]2CC[C@@]23[C@H]1CC[C@@H](C2)[C@@H](C3)C)(C)C O=CC[C@@]CCCC[C@@H]6CC[C@@][C@H]%10CC[C@@H]C6)[C@@H]C7)C))))))))))C)C InChI=1S/C21H34O/c1-15-13-20-10-7-17-19(2,3)8-4-9-21(17,11-12-22)18(20)6-5-16(15)14-20/h12,15-18H,4-11,13-14H2,1-3H3/t15-,16+,17+,18-,20+,21+/m1/s1 TYQFXTOZUYTXRA-SBPVMYIFSA-N C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 C1CCC2C(C1)CCC13CCC(CCC21)C3 CC=O IMPPAT3_PHYID017621 CID_13037 Vinyl benzoate vinyl benzoate CID_13037 CHEMBL2260720 CHEBI:84279 ZINC000000395557 F1E7C1GGKU SCHEMBL14903 C=COC(=O)c1ccccc1 C=COC=O)cccccc6 InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2 KOZCZZVUFDCZGG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC=C IMPPAT3_PHYID017622 CID_11326 1,7-Dimethylnaphthalene 1,7-dimethylnaphthalene CID_11326 CHEMBL373024 CHEBI:48612 ZINC000001690445 TRF323Y1QW SCHEMBL597735 Cc1ccc2c(c1)c(C)ccc2 Ccccccc6)cC)ccc6 InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3 SPUWFVKLHHEKGV-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 IMPPAT3_PHYID017623 CID_3037448 Isocorynoxeine isocorynoxeine CID_3037448 CHEMBL481359 ZINC000033754036 J18B596D11 MolPort-027-720-878 CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC CO/C=C\[C@H]C[C@@H]NC[C@@H]6C=C))))CC[C@@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 MUVGVMUWMAGNSY-VKCGGMIFSA-N CC1CC2CCCCC2C12CCC1CCCCC12 OC1NC2CCCCC2C12CCN1CCCCC12 O=C1Nc2ccccc2C12CCN1CCCCC12 CO/C=C(\C)C(=O)OC;CN(C)C;C=CC;cNC(=O)C IMPPAT3_PHYID017624 CID_13870589 Lanostan-3beta-ol lanostan-3beta-ol CID_13870589 ZINC000034173090 CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C InChI=1S/C30H54O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-26,31H,9-19H2,1-8H3/t21-,22-,23+,24-,25+,26+,28-,29-,30+/m1/s1 FPTJELQXIUUCEY-TXVFMQMGSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 CO IMPPAT3_PHYID017625 CID_597741 Alkaloid C, from Gelsemium sempervirens 14-oh-gelsemicine CID_597741 CCC1NC2C3C1C(O)C(C1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3 CCCNCCC5CO)CCC7)cccccc6NC9=O))OC)))))OC)))))))OC6 InChI=1S/C20H26N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,13-14,16-18,21,23H,4,8-9H2,1-3H3 CWXVIZDGZSQOSO-UHFFFAOYSA-N CC1CC2CCCCC2C12CC1CCC3CC2CCC31 OC1NC2CCCCC2C12CC1NCC3CC2OCC31 O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 CNC;CO;cN(OC)C(=O)C;cOC;COC IMPPAT3_PHYID017626 CID_5491636 Gelsemine, 1-methoxy- 1-meo-gelsemine CID_5491636 CON1c2ccccc2[C@]2(C1=O)[C@H]1OCC3[C@@H]4[C@H]2C([C@@H]3C1)(C=C)CN4C CONcccccc6[C@]C9=O))[C@H]OCC[C@@H][C@H]7C[C@@H]5C9))C=C))CN5C InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12?,14-,16+,17-,18+,20?,21+/m1/s1 SSSCMFCWHWCCEH-LGUFPRDESA-N CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 cN(OC)C(=O)C;COC;C=CC;CN(C)C IMPPAT3_PHYID017627 CID_11078214 21-Oxogelsemine 21-oxo-gelsemine CID_11078214 CHEMBL476882 ZINC000040916331 C=C[C@@]12[C@@H]3C[C@@H]4[C@@]5([C@H]2[C@@H]([C@H]3CO4)N(C1=O)C)C(=O)Nc1c5cccc1 C=C[C@][C@@H]C[C@@H][C@@][C@H]6[C@@H][C@H]7CO7)))NC9=O))C))))C=O)Ncc5cccc6 InChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10-,12+,14+,15+,16-,19-,20-/m0/s1 WOURMHFKVOXOOP-MWBSSGTNSA-N CC1CC2C3CCC4CC3C1C2C41C(C)CC2CCCCC21 OC1NC2C3COC4CC3C1C2C41C(O)NC2CCCCC21 O=C1NC2C3COC4CC3C1C2C41C(=O)Nc2ccccc21 C=CC;COC;CN(C)C(=O)C;cNC(=O)C IMPPAT3_PHYID017628 CID_46216681 Gomphostenin gomphostenin CID_46216681 CHEMBL597125 ZINC000043153150 OC[C@@H]1CC[C@]2([C@H]([C@]1(C)CCC1=CCOC1=O)CC(=O)C=C2C)C OC[C@@H]CC[C@][C@H][C@]6C)CCC=CCOC5=O)))))))))CC=O)C=C6C))))))C InChI=1S/C20H28O4/c1-13-10-16(22)11-17-19(13,2)8-5-15(12-21)20(17,3)7-4-14-6-9-24-18(14)23/h6,10,15,17,21H,4-5,7-9,11-12H2,1-3H3/t15-,17+,19+,20+/m0/s1 TUKIEDUNYYIEJB-JQERWDHBSA-N CC1CCC2CCCC(CCC3CCCC3C)C2C1 OC1CCC2CCCC(CCC3CCOC3O)C2C1 O=C1C=CC2CCCC(CCC3=CCOC3=O)C2C1 CO;CC1=CCOC1=O;CC(=O)C=C(C)C IMPPAT3_PHYID017629 CID_528937 Phenol, 2,4-bis-(1,1-dimethylethyl), TMS 2,4-bis-(1,1-dimethylethyl)-phenol|2,4-bis(1,1-dimethylethyl)-phenol CID_528937 C[Si](Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C C[Si]Occcccc6)CC)C)C))))CC)C)C))))))C)C InChI=1S/C17H30OSi/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18-19(7,8)9/h10-12H,1-9H3 PNVRMDDGELICSY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO[Si](C)(C)C IMPPAT3_PHYID017630 CID_91746444 vulgarol A vulgarol a CID_91746444 OC/C=C(/CC[C@@H]1[C@@](C)(O)CCC2[C@@]1(C)CCCC2(C)C)\C OC/C=C/CC[C@@H][C@@]C)O)CCC[C@@]6C)CCCC6C)C)))))))))))))\C InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16?,17-,19+,20-/m0/s1 LEOHDQKUMQKLMP-FFIUSHDYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;C/C=C(/C)C IMPPAT3_PHYID017631 CID_126233 9-Deoxygoniopypyrone 9-deoxygoniopypyrone CID_126233 CHEMBL505003 ZINC000006116508 MolPort-039-141-919 O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@@H](O2)c1ccccc1)O O=CC[C@H]C[C@@H]O6)[C@@H][C@@H]O6)cccccc6)))))))O InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1 ZPVLUTBGTWEMGV-AAXDQBDMSA-N CC1CC2CC(C1)CC(C1CCCCC1)C2 OC1CC2CC(CC(C3CCCCC3)O2)O1 O=C1CC2CC(CC(c3ccccc3)O2)O1 CC(=O)OC;COC;CO IMPPAT3_PHYID017632 CID_441539 Amataine amataine CID_441539 CHEMBL3325767 CHEBI:2625 ZINC000087496123 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15[C@H](N2CC4)O[C@@]24[C@H](C1)C[C@]16[C@H]7[C@]4(c4c(N2C5)c(OC)ccc4)CCN7CC[C@@H]6OCC1)cccc3 COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@@][C@H]N9CC%12)))O[C@][C@H]C6)C[C@@][C@H][C@]6ccN9C%13))cOC))ccc6))))))CCN5CC[C@@H]9OCC%12)))))))))))))))))))))))))cccc6 InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 RZBFPDQKWUWUCK-SFUBKHQQSA-N C1CCC2C(C1)CC1CCC34CCCC3C35CC6CC78CCCC7CCC7CCC9(C%10CCCCC%10C(C3)C69CC5C3CCC12C34)C78 C1CCC2C(C1)NC1CCC34CCOC3C35CC6CC78CCOC7CCN7CCC9(C%10CCCCC%10N(C3)C69OC5N3CCC12C34)C78 C1=C2Nc3ccccc3C23CCN2C4OC56C7CC4(CN5c4ccccc4C64CCN5CCC6OCCC6(C7)C54)C4OCCC4(C1)C23 cN1CC[C@@H](O[C@]1(C)C)N(C)C;cNC(=C(C(=O)OC)C)C;cOC;CN(C)C;COC IMPPAT3_PHYID017633 CID_5363205 3-Octen-1-ol, acetate, (E)- (e)-3-octenyl acetate CID_5363205 SCHEMBL3083305 CCCC/C=C/CCOC(=O)C CCCC/C=C/CCOC=O)C InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-7H,3-5,8-9H2,1-2H3/b7-6+ PHXNWSHRRVPWLO-VOTSOKGWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID017634 CID_92247 1-Pentacosanol pentacosyl alcohol CID_92247 CHEBI:78427 ZINC000086040206 NA66I0JFTI SCHEMBL377815 CCCCCCCCCCCCCCCCCCCCCCCCCO CCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3 IACKKVBKKNJZGN-UHFFFAOYSA-N CO IMPPAT3_PHYID017635 CID_107327 Cyclopentadecanol cyclopentadecanol CID_107327 ZINC000005133744 AX02BP4A5S SCHEMBL811994 MolPort-006-116-413 OC1CCCCCCCCCCCCCC1 OCCCCCCCCCCCCCCC%15 InChI=1S/C15H30O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h15-16H,1-14H2 FFVHXGZXDRXFLQ-UHFFFAOYSA-N C1CCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCC1 CO IMPPAT3_PHYID017636 CID_549047 7-Hexadecyn-1-ol 7-hexadecyn-1-ol CID_549047 ZINC000002579260 SCHEMBL2802419 CCCCCCCCC#CCCCCCCO CCCCCCCCC#CCCCCCCO InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-8,11-16H2,1H3 UFLJPANUONDNPT-UHFFFAOYSA-N CO;CC#CC IMPPAT3_PHYID017637 CID_607924 1-Methyl-1-n-decyloxy-1-silacyclobutane 1-methyl-1-n-decyloxy-1-silacyclobutane CID_607924 CCCCCCCCCCO[Si]1(C)CCC1 CCCCCCCCCCO[Si]C)CCC4 InChI=1S/C14H30OSi/c1-3-4-5-6-7-8-9-10-12-15-16(2)13-11-14-16/h3-14H2,1-2H3 IRKRUJSYWWMNSM-UHFFFAOYSA-N C1CCC1 C1C[SiH2]C1 C1C[SiH2]C1 CO[Si](C)(C)C IMPPAT3_PHYID017638 CID_22212972 Methyl 2,3,4-tri-O-acetyl-6-O-methyl-alpha-D-galactopyranoside methyl-2,3,4-tri-o-acetyl-6-o-methyl-alpha-d-galactopyranoside CID_22212972 COC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C COC[C@H]O[C@H]OC))[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C InChI=1S/C14H22O9/c1-7(15)20-11-10(6-18-4)23-14(19-5)13(22-9(3)17)12(11)21-8(2)16/h10-14H,6H2,1-5H3/t10-,11+,12+,13-,14+/m1/s1 HRFADBZDDVTPAQ-HTOAHKCRSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;CO[C@H](C)OC;CC(=O)OC IMPPAT3_PHYID017639 CID_6439175 Intricatinol intricatinol CID_6439175 CHEMBL233805 COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2O)O COcccccc6))/C=C\COccC\6=O))cccc6O))O InChI=1S/C17H14O5/c1-21-12-4-2-10(3-5-12)8-11-9-22-17-13(15(11)19)6-7-14(18)16(17)20/h2-8,18,20H,9H2,1H3/b11-8+ VXIWIIHDWPBCIM-DHZHZOJOSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1C(=Cc2ccccc2)COc2ccccc21 cOC;c/C=C(\C)C(=O)c;cO IMPPAT3_PHYID017640 CID_6438495 Intricatin intricatin CID_6438495 CHEMBL265869 COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2O)OC COcccccc6))/C=C\COccC\6=O))cccc6O))OC InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-18-14(16(12)19)7-8-15(22-2)17(18)20/h3-9,20H,10H2,1-2H3/b12-9+ LUVBNINCYAAMEQ-FMIVXFBMSA-N CC1C(CC2CCCCC2)CCC2CCCCC21 OC1C(CC2CCCCC2)COC2CCCCC21 O=C1C(=Cc2ccccc2)COc2ccccc21 cOC;c/C=C(\C)C(=O)c;cO IMPPAT3_PHYID017641 CID_14286954 Pedunculoside pedunculoside CID_14286954 CHEMBL508539 ZINC000049899431 MolPort-027-720-897 OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]OC=O)[C@]CC[C@H][C@@][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))))C)O))C)))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1 LARPFJIXBULVPK-FBAXZNBGSA-N CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 CO;CO[C@@H](OC(C)=O)C;CC=C(C)C IMPPAT3_PHYID017642 CID_504479 Indigoferabietone indigoferabietone CID_504479 COC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C)CCCC(C1=CC2OC(=O)C)(C)C COC=CCC)C))C=O)C=CC6=O))CC)CCCCC6=CC%10OC=O)C))))))C)C InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3 KRHKKRFFQDNBIN-UHFFFAOYSA-N CC1CCC(C)C2C1CCC1CCCCC12 OC1CCC(O)C2C1CCC1CCCCC12 O=C1C=CC(=O)C2=C1CC=C1CCCCC12 COC1=C(C)C(=O)C(=C(C)C1=O)C;CC=C(C)C;COC(C)=O IMPPAT3_PHYID017643 CID_44257610 Echioidinin 5-O-glucoside echioidinin 5-o-glucoside CID_44257610 OCC1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccccc2O)C([C@H]([C@@H]1O)O)O OCCO[C@@H]OcccOC))ccc6c=O)cco6)cccccc6O)))))))))))))))))C[C@H][C@@H]6O))O))O InChI=1S/C22H22O10/c1-29-10-6-15-18(13(25)8-14(30-15)11-4-2-3-5-12(11)24)16(7-10)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17?,19-,20+,21?,22-/m1/s1 KDNHFIDMSOTHOV-BLQBXXAQSA-N CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 CO;cO[C@@H](C)OC;cOC;c=O;coc;cO IMPPAT3_PHYID017644 CID_121731 1-Methyl-1,3-cyclohexadiene cyclohexadiene 1-methyl-1,3-|1-methl-1,3-cyclohexadiene CID_121731 CHEBI:165805 ZINC000078366699 NZ9H475GT1 SCHEMBL368085 CC1=CC=CCC1 CC=CC=CCC6 InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3 QMFJIJFIHIDENY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=CCC1 IMPPAT3_PHYID017645 CID_1738 Homovanillic acid homovanillic acid CID_1738 CHEMBL1562 CHEBI:545959 ZINC000000388262 X77S6GMS36 SCHEMBL8792 MolPort-000-156-338 COc1cc(ccc1O)CC(=O)O COcccccc6O))))CC=O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cO;CC(=O)O IMPPAT3_PHYID017646 CID_6435040 Isoamyl geranate isoamyl geranate CID_6435040 ZINC000044710087 SCHEMBL3505297 CC(CCOC(=O)/C=C(/CCC=C(C)C)\C)C CCCCOC=O)/C=C/CCC=CC)C)))))\C)))))))C InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+ UYYJNVGFCCTXSK-SDNWHVSQSA-N COC(=O)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID017647 CID_5273467 Isopentyl cinnamate isoamyl cinnamate|Isopentyl cinnamate CID_5273467 CHEMBL1900511 ZINC000001849805 AB60R20S7J SCHEMBL81835 MolPort-003-913-152 CC(CCOC(=O)/C=C/c1ccccc1)C CCCCOC=O)/C=C/cccccc6))))))))))))C InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+ JFHCDEYLWGVZMX-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)OC IMPPAT3_PHYID017648 CID_584965 4a-Methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene naphthalene,1,2,3,4,4a,5,6,7-octahydro-4a-methyl- CID_584965 SCHEMBL15525612 CC12CCCCC2=CCCC1 CCCCCCC6=CCCC%10 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3 GCLZXEJWFDSXJZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CC=C(C)C IMPPAT3_PHYID017649 CID_14556962 Trypethelone trypethelone CID_14556962 Oc1cc(C)c2c(c1)C(=O)C(=O)C1=C2OC(C1(C)C)C OcccC)ccc6)C=O)C=O)C=C6OCC5C)C))C InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3 MKAVSGZPSXLJKL-UHFFFAOYSA-N CC1C(C)C2CCCC2C2CCCCC12 OC1C(O)C2CCOC2C2CCCCC12 O=C1C(=O)c2ccccc2C2=C1CCO2 cO;O=C1ccC2=C(CCO2)C1=O IMPPAT3_PHYID017650 CID_6432709 alpha-Cedrol (+)-cedrol CID_6432709 CHEMBL1592444 CC1CCC2C31CC[C@](C(C3)C2(C)C)(C)O CCCCCC5CC[C@]CC6)C7C)C)))C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10?,11?,12?,14-,15?/m0/s1 SVURIXNDRWRAFU-RVLYAHEQSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID017651 CID_56936219 (Z)-6-Pentadecen-2-one (z)-6-pentadecen-2-one CID_56936219 ZINC000169622778 CCCCCCCC/C=C\CCCC(=O)C CCCCCCCC/C=C\CCCC=O)C InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h10-11H,3-9,12-14H2,1-2H3/b11-10- BDLYSBLBXFYIRW-KHPPLWFESA-N C/C=C\C;CC(C)=O IMPPAT3_PHYID017652 CID_577053 1-Methyl-4-(6-methylheptan-2-yl)benzene dihydrocurcumene CID_577053 CC(CCCC(c1ccc(cc1)C)C)C CCCCCCcccccc6))C)))))C)))))C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8-12,14H,5-7H2,1-4H3 GVCHCLNHTASCCP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017653 CID_40514740 2-Ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one nif CID_40514740 CCc1nn2c(s1)[nH+]c(cc2=O)N1CCNCC1 CCcnncs5)[nH+]ccc6=O)))NCCNCC6 InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3/p+1 WUYNDJNASMITGA-UHFFFAOYSA-O CC1CC(C2CCCCC2)CC2CCCC12 OC1CC(N2CCNCC2)NC2SCNN12 O=c1cc(N2CCNCC2)[nH+]c2scnn12 cnn(c)c;csc;c[nH+]c;c=O;cN(C)C;CNC IMPPAT3_PHYID017654 CID_5321147 3-[(E)-(1,3-Benzodioxole-5-yl)methylene]-4-piperonyltetrahydrofuran-2-one (-)savinin CID_5321147 O=C1OCC(/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 O=COCC/C/5=C\cccccc6)OCO5))))))))))Ccccccc6)OCO5 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+ CMJGAYUQSLJSCR-GIDUJCDVSA-N CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 c/C=C1\CCOC1=O;c1cOCO1 IMPPAT3_PHYID017655 CID_5273807 Justirumalin justirumalin CID_5273807 ZINC000014640895 SCHEMBL2958006 O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2O)ccc2c1OCO2 O=COCcc5ccccccc6)OCO5))))))))ccc6O))cccc6OCO5 InChI=1S/C20H12O7/c21-18-10-2-4-13-19(27-8-25-13)16(10)15(17-11(18)6-23-20(17)22)9-1-3-12-14(5-9)26-7-24-12/h1-5,21H,6-8H2 UGUCEZIVNNWSAY-UHFFFAOYSA-N CC1CCC2CC3CCC4CCCC4C3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4 cC(=O)OC;c1cOCO1;cO IMPPAT3_PHYID017656 CID_492901 Retrohelioxanthin retrohelioxanthin CID_492901 CHEMBL605191 ZINC000032064395 SCHEMBL6912249 O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)ccc2c1OCO2 O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5 InChI=1S/C20H12O6/c21-20-18-12(7-22-20)5-10-2-4-14-19(26-9-24-14)17(10)16(18)11-1-3-13-15(6-11)25-8-23-13/h1-6H,7-9H2 LUPBOBWJAIWMIH-UHFFFAOYSA-N CC1CCC2CC3CCC4CCCC4C3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4 cC(=O)OC;c1cOCO1 IMPPAT3_PHYID017657 CID_101041139 Jusmicranthin jusmicranthin CID_101041139 O=C1OC(c2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3)O O=COCcc5ccccccc6c%10cccccc6)OCO5))))))))))OCO5)))))))))))O InChI=1S/C20H12O7/c21-19-11-5-9-2-4-13-18(26-8-24-13)16(9)15(17(11)20(22)27-19)10-1-3-12-14(6-10)25-7-23-12/h1-6,20,22H,7-8H2 RXFWNFQXBZITHO-UHFFFAOYSA-N CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 O=C1ccC(O)O1;c1cOCO1 IMPPAT3_PHYID017658 CID_398934 Jusmicranthin ethyl ether jusmicranthin ethyl ether CID_398934 CHEMBL1980830 CCOC1OC(=O)c2c1c(c1ccc3c(c1)OCO3)c1c(c2)ccc2c1OCO2 CCOCOC=O)cc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5 InChI=1S/C22H16O7/c1-2-24-22-19-13(21(23)29-22)7-11-4-6-15-20(28-10-26-15)18(11)17(19)12-3-5-14-16(8-12)27-9-25-14/h3-8,22H,2,9-10H2,1H3 JJXCEOLNFSCNNE-UHFFFAOYSA-N CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 COC1ccC(=O)O1;c1cOCO1 IMPPAT3_PHYID017659 CID_11740369 Justicidin F taiwanin e methyl ether CID_11740369 CHEMBL495475 T2Y57C9S7P SCHEMBL11954034 COc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 COccCOC=O)c5ccc9ccOCOc5c9)))))))))cccccc6)OCO5 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(20)7-24-21(19)22)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 BBROIWXMVHRRMJ-UHFFFAOYSA-N CC1CCC2CC3CC4CCCC4CC3C(C3CCC4CCCC4C3)C12 OC1OCC2CC3CC4OCOC4CC3C(C3CCC4OCOC4C3)C21 O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 cOC;cC(=O)OC;c1cOCO1 IMPPAT3_PHYID017660 CID_5365382 4-Octene-2,7-diol, 2,7-dimethyl-, Z- 2,7-dimethyl-oct-4(z)-ene-2,7-diol|cis-2,7-dimethyi-4-octen-2,7-dioi CID_5365382 CC(C/C=C\CC(O)(C)C)(O)C CCC/C=C\CCO)C)C))))))O)C InChI=1S/C10H20O2/c1-9(2,11)7-5-6-8-10(3,4)12/h5-6,11-12H,7-8H2,1-4H3/b6-5- LQBJEGDVJSXOJN-WAYWQWQTSA-N CO;C/C=C\C IMPPAT3_PHYID017661 CID_592057 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one 3-oxo-7,8-dihydro-α-ionone CID_592057 CC(=O)CCC1C(=CC(=O)CC1(C)C)C CC=O)CCCC=CC=O)CC6C)C)))))C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 GSTVTHMQXVKNQF-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(C)=O;CC(=O)C=C(C)C IMPPAT3_PHYID017662 CID_520181 4-Methyldocosane 4-methyldocosane CID_520181 SCHEMBL3469393 CCCCCCCCCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCCCCCCCCC)))C InChI=1S/C23H48/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3)21-5-2/h23H,4-22H2,1-3H3 ATAWCABZIRDUSP-UHFFFAOYSA-N IMPPAT3_PHYID017663 CID_527471 4-Methyltricosane 4-methyltricosane CID_527471 CCCCCCCCCCCCCCCCCCCC(CCC)C CCCCCCCCCCCCCCCCCCCCCCC)))C InChI=1S/C24H50/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(3)22-5-2/h24H,4-23H2,1-3H3 FJUDPVRGESSINU-UHFFFAOYSA-N IMPPAT3_PHYID017664 CID_6818 Butyl 2-ethylhexyl phthalate butyl 2-ethylhexyl phthalate CID_6818 CHEMBL3188746 40AV6S4MYV SCHEMBL231235 MolPort-006-110-344 CCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC CCCCOC=O)cccccc6C=O)OCCCCCC))))CC InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 AVOLBYOSCILFLL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017665 CID_6423865 Phthalic acid, butyl isohexyl ester butyl isohexyl phthalate CID_6423865 SCHEMBL1681510 CCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C CCCCOC=O)cccccc6C=O)OCCCCC)C InChI=1S/C18H26O4/c1-4-5-12-21-17(19)15-10-6-7-11-16(15)18(20)22-13-8-9-14(2)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3 MTYBJKMGPVGKGM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017666 CID_142020 Tricyclo(4.1.0.02,7)hept-3-ene homobenzvalene CID_142020 SCHEMBL15798081 C1=CC2C3C(C1)C23 C=CCCCC6)C43 InChI=1S/C7H8/c1-2-4-6-5(3-1)7(4)6/h1-2,4-7H,3H2 DPUKPSVYXFHXAF-UHFFFAOYSA-N C1CC2C3C(C1)C23 C1CC2C3C(C1)C23 C1=CC2C3C(C1)C23 CC=CC IMPPAT3_PHYID017667 CID_14128 Butyl gallate n-butyl gallate CID_14128 CHEMBL494005 ZINC000001665979 67HZ41U710 SCHEMBL35913 MolPort-001-789-640 CCCCOC(=O)c1cc(O)c(c(c1)O)O CCCCOC=O)cccO)ccc6)O))O InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 XOPOEBVTQYAOSV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cO IMPPAT3_PHYID017668 CID_443026 Veraguensin Veraguensin|veraguensin|(+)-veraguensin CID_443026 CHEMBL4102990 CHEBI:69669 ZINC000017836230 SCHEMBL9425732 MolPort-046-934-257 COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OC)))OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1 JLJAVUZBHSLLJL-GKHNXXNSSA-N C1CCC(C2CCC(C3CCCCC3)C2)CC1 C1CCC(C2CCC(C3CCCCC3)O2)CC1 c1ccc(C2CCC(c3ccccc3)O2)cc1 cOC;COC IMPPAT3_PHYID017669 CID_9819306 Futoenone futoenone|Futoenone CID_9819306 CHEMBL295191 CHEBI:132647 ZINC000029395822 SCHEMBL3468519 COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2 COC=C[C@@]C[C@@H]OC5=CC9=O)))))C[C@@H][C@H]6C))cccccc6)OCO5 InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1 SXHVHWXETMBKPP-KXXATPMCSA-N CC1CCC23CC(CC(C4CCC5CCCC5C4)C2)CC3C1 OC1CCC23CC(CC(C4CCC5OCOC5C4)C2)OC3C1 O=C1C=CC23CC(CC(c4ccc5c(c4)OCO5)C2)OC3=C1 COC1=CCC(=CC1=O)OC;c1cOCO1 IMPPAT3_PHYID017670 CID_215159 Taspine taspine CID_215159 CHEMBL470867 ZINC000001702514 V53XN9L07O SCHEMBL22452213 COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(oc2=O)c(cc1)OC COcccCCNC)C))))ccc6oc=O)cc6coc%10=O)))ccc6))OC InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3 MTAWKURMWOXCEO-UHFFFAOYSA-N CC1CC2CCCC3C(C)CC4CCCC1C4C23 OC1OC2CCCC3C(O)OC4CCCC1C4C23 O=c1oc2cccc3c(=O)oc4cccc1c4c23 cOC;CN(C)C;coc;c=O IMPPAT3_PHYID017671 CID_101268474 Deniagenin deniagenin CID_101268474 O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@]2(O)C(O)C)C)C1)C O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@]5O)CO)C))))))C))))))))C6))C InChI=1S/C21H34O6/c1-11(22)20(26)8-9-21(27)14-5-4-12-10-13(23)6-7-18(12,2)15(14)16(24)17(25)19(20,21)3/h4,11,13-17,22-27H,5-10H2,1-3H3/t11?,13-,14+,15+,16-,17+,18-,19+,20+,21-/m0/s1 PJDRPKPUOVBEGQ-NKGNTKRCSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CO;CC=C(C)C IMPPAT3_PHYID017672 CID_101268475 Denin denin CID_101268475 OC[C@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H]([C@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@H]O[C@@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H]CC[C@]CC6)CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5CO)C))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1 UNWBBBCIZYEGIZ-OZPWDOPWSA-N C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 CO;CO[C@H](C)OC;CO[C@@H](C)OC IMPPAT3_PHYID017673 CID_537779 5,9-Dimethyl-2-decanone 5,9-dimethyl-2-decanone CID_537779 CC(CCC(=O)C)CCCC(C)C CCCCC=O)C))))CCCCC)C InChI=1S/C12H24O/c1-10(2)6-5-7-11(3)8-9-12(4)13/h10-11H,5-9H2,1-4H3 JLUPXNKKEGLDEO-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017674 CID_24867644 Isofischeric acid isofischeric acid CID_24867644 CHEMBL1513076 ZINC000004104813 C=C[C@]1(C)Cc2occ(c2C[C@H]1C(=C)C(=O)O)C C=C[C@]C)Ccoccc5C[C@H]9C=C)C=O)O))))))C InChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1 VZTBSJNBYKYYRW-SWLSCSKDSA-N C1CCC2CCCC2C1 C1CCC2OCCC2C1 c1cc2c(o1)CCCC2 C=CC;coc;C=C(C)C(=O)O IMPPAT3_PHYID017675 CID_12487634 (R)-(-)-(Z)-14-Methyl-8-hexadecen-1-ol (r)-(-(z)-14-methyl-8-hexadecen-1-ol CID_12487634 SCHEMBL7702597 OCCCCCCC/C=C\CCCC[C@@H](CC)C OCCCCCCC/C=C\CCCC[C@@H]CC))C InChI=1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5-/t17-/m1/s1 QRFJDYPDABYWFH-XTKXOIQPSA-N CO;C/C=C\C IMPPAT3_PHYID017676 CID_41442 2,2,7-Trimethyl-3-octyne 2,2,7-trimethyl-3-octyne CID_41442 SCHEMBL6419752 CC(CCC#CC(C)(C)C)C CCCCC#CCC)C)C))))))C InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3 SVPYGFZVGOGXPP-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID017677 CID_21578052 7-O-Methyltetrahydroochnaflavone 7-o-methyltetrahydroochnaflavone CID_21578052 ZINC000044308128 COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))))))))))))))O InChI=1S/C31H24O10/c1-38-19-11-22(35)31-24(37)14-26(41-29(31)12-19)16-4-7-20(33)27(8-16)39-18-5-2-15(3-6-18)25-13-23(36)30-21(34)9-17(32)10-28(30)40-25/h2-12,25-26,32-35H,13-14H2,1H3/t25-,26-/m0/s1 RTASEZGPNDVJDB-UIOOFZCWSA-N CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 O=C1CC(c2ccc(Oc3cccc(C4CC(=O)c5ccccc5O4)c3)cc2)Oc2ccccc21 cOC;cO;cC(=O)C;cOc IMPPAT3_PHYID017678 CID_10650381 2,3-Dihydroochnaflavone 7-O-methyl ether 2,3-dihydroochnaflavone 7-o-methyl ether CID_10650381 COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O COcccOCCC=O)c6cc%10)O)))))cccccc6)Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O InChI=1S/C31H22O10/c1-38-19-11-22(35)31-24(37)14-26(41-29(31)12-19)16-4-7-20(33)27(8-16)39-18-5-2-15(3-6-18)25-13-23(36)30-21(34)9-17(32)10-28(30)40-25/h2-13,26,32-35H,14H2,1H3 APTGBRUGGGSKQB-UHFFFAOYSA-N CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 O=C1CC(c2cccc(Oc3ccc(-c4cc(=O)c5ccccc5o4)cc3)c2)Oc2ccccc21 cOC;coc;cO;cC(=O)C;cOc;c=O IMPPAT3_PHYID017679 CID_88261 1,14-Tetradecanediol 1,14-tetradecanediol CID_88261 ZINC000004202510 SCHEMBL158466 MolPort-001-759-804 OCCCCCCCCCCCCCCO OCCCCCCCCCCCCCCO InChI=1S/C14H30O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h15-16H,1-14H2 XLKZJJVNBQCVIX-UHFFFAOYSA-N CO IMPPAT3_PHYID017680 CID_110444 Methyl isostearate methyl isostearate CID_110444 ZINC000004557074 2B9VP4H2JC SCHEMBL8601185 COC(=O)CCCCCCCCCCCCCCC(C)C COC=O)CCCCCCCCCCCCCCCC)C InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3 KDQIFKKWPMBNOH-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017681 CID_12972110 Orthosiphonol orthosiphonol CID_12972110 CHEMBL1813348 ZINC000014774474 COc1c(O)c(C(C)C)c(c2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)O COccO)cCC)C))ccc6[C@@]C)CCCC[C@@H]6CC%10=O))))C)C))))))))O InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)19(25-6)18(14)24/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 DTHWSUAQUGVGLC-ZSEKCTLFSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1CC2CCCCC2c2ccccc21 cOC;cO;cC(=O)C IMPPAT3_PHYID017682 CID_442899 Evoxanthidine evoxanthidine CID_442899 CHEBI:4951 COc1c2OCOc2cc2c1c(=O)c1c([nH]2)cccc1 COccOCOc5ccc9c=O)cc[nH]6)cccc6 InChI=1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17) HHCAZEOWGVDROC-UHFFFAOYSA-N CC1C2CCCCC2CC2CC3CCCC3CC21 OC1C2CCCCC2NC2CC3OCOC3CC21 O=c1c2ccccc2[nH]c2cc3c(cc12)OCO3 cOC;c1cOCO1;c=O;c[nH]c IMPPAT3_PHYID017683 CID_5316848 Angelicide angelicide CID_5316848 SCHEMBL11987214 CCC/C=C/1\OC(=O)C2=C1CCC1C2C2(C1CCC)OC(=O)C1=C2CCC=C1 CCC/C=C\OC=O)C=C\5CCCC6CC4CCC))))OC=O)C=C5CCC=C6 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11- TYSOMZQRYGBSKN-ODLFYWEKSA-N CC1CC(C)C2C1CCC1CC3(CC(C)C4CCCCC43)C12 CC1OC(O)C2C1CCC1CC3(OC(O)C4CCCCC43)C12 C=C1OC(=O)C2=C1CCC1CC3(OC(=O)C4=C3CCC=C4)C21 C/C=C1\OC(=O)C(=C1C)C;O=C1OCC2=C1C=CCC2 IMPPAT3_PHYID017684 CID_5287620 brefeldin A brefeldin a CID_5287620 CHEMBL19980 CHEBI:48080 ZINC000012371944 XG0D35F9K6 SCHEMBL29267 MolPort-003-845-305 O[C@@H]1C[C@@H]2[C@@H](C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C O[C@@H]C[C@@H][C@@H]C5)/C=C/CCC[C@@H]OC=O)/C=C/[C@H]%13O))))))C InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 KQNZDYYTLMIZCT-KQPMLPITSA-N CC1CCCCCCCC2CCCC2CCC1 OC1CCCC2CCCC2CCCCCCO1 O=C1C=CCC2CCCC2C=CCCCCO1 CO;C/C=C/C;C/C=C/C(=O)OC IMPPAT3_PHYID017685 CID_11807014 Arborescin arborescin CID_11807014 CHEBI:73226 ZINC000005529685 N534V4NHPR CC1=CC[C@]23[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@@]3(O2)C)C CC=CC[C@@][C@H]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O%11)C)))))C InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1 CBRKCJOSZHRKFH-UVGOUCATSA-N CC1CC2CCC3CC34CCCC4C2C1 OC1CC2CCC3OC34CCCC4C2O1 O=C1CC2CCC3OC34CC=CC4C2O1 CC=C(C)C;C[C@@]1(C)O[C@]1(C)C;COC(=O)C IMPPAT3_PHYID017686 CID_271303 15-Hydroxy-12,13-epoxyabiet-8-ene-7,11-dione callicarpone CID_271303 O=C1CC2C(C)(C)CCCC2(C2=C1CC1(OC1C2=O)C(O)(C)C)C O=CCCCC)C)CCCC6C=C%10CCOC3C7=O))))CO)C)C))))))C InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3 USEISAATSWUIGG-UHFFFAOYSA-N CC1CC2CCCCC2C2C(C)C3CC3CC12 OC1CC2CCCCC2C2C(O)C3OC3CC12 O=C1CC2CCCCC2C2=C1CC1OC1C2=O CC(=O)C1=C(C)C(=O)C2OC2(C)C1;CO IMPPAT3_PHYID017687 CID_13519 3-Methyl-1-penten-3-ol 3-methyl-1-penten-3-ol CID_13519 CHEBI:88375 SCHEMBL123229 MolPort-001-792-060 CC(C=C)(CC)O CCC=C))CC))O InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3 HFYAEUXHCMTPOL-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID017688 CID_15559638 Hollongdione hollongdione CID_15559638 CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C CC=O)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C InChI=1S/C24H38O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-19H,7-14H2,1-6H3/t16-,17-,18+,19-,22+,23-,24-/m1/s1 BYWYKEGJFQILIV-JRYLVNETSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 CC(C)=O;CC(=O)C IMPPAT3_PHYID017689 CID_12315515 Shoreic acid shoreic acid CID_12315515 CHEMBL479139 ZINC000039205940 MolPort-035-706-350 OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C(=C)C OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))C))))C=C)C InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1 ZKBGKWZSOPPDSD-INPVNEGFSA-N C1CCC(C2CCC3C4CCCCC4CCC23)C1 C1CCC2C(C1)CCC1C(C3CCCO3)CCC21 C1CCC2C(C1)CCC1C(C3CCCO3)CCC21 CC(=O)O;C=C(C)C;COC;CO IMPPAT3_PHYID017690 CID_8007 Butylamine butylamine CID_8007 CHEMBL13968 CHEBI:43799 ZINC000001586365 N2QV60B4WR SCHEMBL8559 MolPort-001-788-476 CCCCN CCCCN InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 HQABUPZFAYXKJW-UHFFFAOYSA-N CN IMPPAT3_PHYID017691 CID_6441887 (E)-10-Hydroxy-4,10-dimethyl-4,11-dodecadien-2-one echinolone CID_6441887 SCHEMBL4135381 C=CC(CCCC/C=C(/CC(=O)C)\C)(O)C C=CCCCCC/C=C/CC=O)C)))\C)))))))O)C InChI=1S/C14H24O2/c1-5-14(4,16)10-8-6-7-9-12(2)11-13(3)15/h5,9,16H,1,6-8,10-11H2,2-4H3/b12-9+ APPMNDGEMXRQPR-FMIVXFBMSA-N C=CC;C/C=C(/C)C;CC(C)=O;CO IMPPAT3_PHYID017692 CID_54551543 Pentadec-8-en-2-one pentadec-8-en-2-one CID_54551543 CCCCCCC=CCCCCCC(=O)C CCCCCCC=CCCCCCC=O)C InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h8-9H,3-7,10-14H2,1-2H3 ZKFXKERVFKDOLF-UHFFFAOYSA-N CC=CC;CC(C)=O IMPPAT3_PHYID017693 CID_528755 Tridec-1,3-diene-5,7,9,11-tetrayne tridec-1,3-diene-5,7,9,11-tetrayne CID_528755 C=CC=CC#CC#CC#CC#CC C=CC=CC#CC#CC#CC#CC InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H,1H2,2H3 PXQLZFYDZKYLPY-UHFFFAOYSA-N C=CC=CC#CC#CC#CC#CC IMPPAT3_PHYID017694 CID_608370 1H-Inden-1-one, 7-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl- 7-t-butyl-3,3-dimethyl-1-indanone CID_608370 O=C1CC(c2c1c(ccc2)C(C)(C)C)(C)C O=CCCcc5cccc6)))CC)C)C)))))C)C InChI=1S/C15H20O/c1-14(2,3)10-7-6-8-11-13(10)12(16)9-15(11,4)5/h6-8H,9H2,1-5H3 GCHHIKFGXIVDIF-UHFFFAOYSA-N CC1CCC2CCCCC12 OC1CCC2CCCCC12 O=C1CCc2ccccc21 cC(=O)C IMPPAT3_PHYID017695 CID_70028 9-Diazofluorene 9-diazofluorene CID_70028 CHEMBL386841 ZINC000005045893 SCHEMBL482108 [N-]=[N+]=C1c2ccccc2-c2c1cccc2 [N-]=[N+]=Ccccccc6-cc9cccc6 InChI=1S/C13H8N2/c14-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H LOBSPZHDUJUOES-UHFFFAOYSA-N CC1C2CCCCC2C2CCCCC12 NC1C2CCCCC2C2CCCCC12 [NH2+]=C1c2ccccc2-c2ccccc21 cC(=[N+]=[N-])c IMPPAT3_PHYID017696 CID_30364 4-Methyldibenzothiophene 4-methyldibenzothiophene CID_30364 CHEBI:173983 ZINC000002010941 SCHEMBL731864 MolPort-029-887-383 Cc1cccc2c1sc1c2cccc1 Ccccccc6scc5cccc6 InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3 NICUQYHIOMMFGV-UHFFFAOYSA-N C1CCC2C(C1)CC1CCCCC12 C1CCC2C(C1)SC1CCCCC12 c1ccc2c(c1)sc1ccccc12 csc IMPPAT3_PHYID017697 CID_5363406 Formic acid, 3,7,11-trimethyl-1,6,10-dodecatrien-3-yl ester trans-nerolidyl formate CID_5363406 O=COC(CC/C=C(/CCC=C(C)C)\C)(C=C)C O=COCCC/C=C/CCC=CC)C)))))\C)))))C=C))C InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+ GJPVEZJRYIBIOD-RVDMUPIBSA-N COC=O;C/C=C(/C)C;CC=C(C)C;C=CC IMPPAT3_PHYID017698 CID_5364411 (2E,15Z)-14-Methyl-2,15-octadecadien-1-ol (2e,15z)-14-methyl-2,15-octadecadien-1-ol CID_5364411 OC/C=C/CCCCCCCCCCC(/C=C\CC)C OC/C=C/CCCCCCCCCCC/C=C\CC))))C InChI=1S/C19H36O/c1-3-4-16-19(2)17-14-12-10-8-6-5-7-9-11-13-15-18-20/h4,13,15-16,19-20H,3,5-12,14,17-18H2,1-2H3/b15-13+,16-4- YRNXEZHGFXYCNB-OBDKPFBMSA-N CO;C/C=C/C;C/C=C\C IMPPAT3_PHYID017699 CID_6423452 Phthalic acid, butyl tetradecyl ester butyl tetradecyl ester phthalic acid|phthalic acid, butyl tetradecyl ester|Phthalic acid, butyl tetradecyl ester CID_6423452 SCHEMBL6401510 CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC CCCCCCCCCCCCCCOC=O)cccccc6C=O)OCCCC InChI=1S/C26H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-30-26(28)24-20-17-16-19-23(24)25(27)29-21-6-4-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3 UBKBKYQIPBPYHZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID017700 CID_5377466 Biformen biformen CID_5377466 C=C/C(=C/CC1C(=C)CCC2C1(C)CCCC2(C)C)/C C=C/C=C/CCC=C)CCCC6C)CCCC6C)C)))))))))))))/C InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+ VJVMMXUPZGOBSN-OQLLNIDSSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C/C(C)=C/C;C=C(C)C IMPPAT3_PHYID017701 CID_545889 2-Methylpentadecane-2-thiol 1,1-dimethyltetradecyl hydrosulfide CID_545889 ZINC000002584427 SCHEMBL50029 CCCCCCCCCCCCCC(S)(C)C CCCCCCCCCCCCCCS)C)C InChI=1S/C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h17H,4-15H2,1-3H3 ZJCZFAAXZODMQT-UHFFFAOYSA-N CS IMPPAT3_PHYID017702 CID_5366260 (6E,9E)-18,18-dimethoxyoctadeca-6,9-diene 9,12-octadecadienal dimethyl acetal CID_5366260 CCCCC/C=C/C/C=C/CCCCCCCC(OC)OC CCCCC/C=C/C/C=C/CCCCCCCCOC))OC InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-2)22-3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+ AEIAXQVKYHJVFA-MVKOLZDDSA-N C/C=C/C;COC(C)OC IMPPAT3_PHYID017703 CID_6436082 9-cis-Retinal 9-cis-retinal CID_6436082 CHEMBL257381 CHEBI:78273 ZINC000022066345 SCHEMBL457378 MolPort-003-850-149 O=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C O=C/C=C/C=C/C=C\C=C\C=CC)CCCC6C)C)))))))))/C)))))\C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ NCYCYZXNIZJOKI-MKOSUFFBSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C)C IMPPAT3_PHYID017704 CID_573858 3-Methyl-2-pentadecylthiophene 3-methyl-2-pentadecylthiophene CID_573858 CCCCCCCCCCCCCCCc1sccc1C CCCCCCCCCCCCCCCcsccc5C InChI=1S/C20H36S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(2)17-18-21-20/h17-18H,3-16H2,1-2H3 XFFVIFATEGUVSA-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 csc IMPPAT3_PHYID017705 CID_8398 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) antioxidant bkf CID_8398 CHEMBL460648 CHEBI:172336 ZINC000001543799 KVM0X4X57B SCHEMBL34162 MolPort-001-020-709 Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O CcccCcccC)ccc6O))CC)C)C))))))))ccc6)CC)C)C)))O InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 KGRVJHAUYBGFFP-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cO IMPPAT3_PHYID017706 CID_521666 2-Methylbutyl valerate 2-methyl butyl valerate CID_521666 SCHEMBL4310169 CCCCC(=O)OCC(CC)C CCCCC=O)OCCCC))C InChI=1S/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3 FOJKZJAPKUOYKR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017707 CID_193857 6,10,14-Hexadecatrien-1-ol, 3,7,11,15-tetramethyl- 3,7,11,15-tetramethyl hexadeca-6,10,14-trienol CID_193857 OCCC(CCC=C(CCC=C(CCC=C(C)C)C)C)C OCCCCCC=CCCC=CCCC=CC)C)))))C)))))C)))))C InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3 ZKWFMIAGZQACFE-UHFFFAOYSA-N CO;CC=C(C)C IMPPAT3_PHYID017708 CID_11515 4-Octanol octan-4-ol CID_11515 5HZ7613II2 SCHEMBL78215 CCCCC(CCC)O CCCCCCCC)))O InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3 WOFPPJOZXUTRAU-UHFFFAOYSA-N CO IMPPAT3_PHYID017709 CID_5365552 1,4-Hexadiene hexa-1,4-diene CID_5365552 CHEMBL3182034 ZINC000001601383 17304456C6 SCHEMBL22508 C=CC/C=C/C C=CC/C=C/C InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ PRBHEGAFLDMLAL-GQCTYLIASA-N C=CC;C/C=C/C IMPPAT3_PHYID017710 CID_20682 1,3-Pentadiene, 3-methyl- 3-methylpenta-1,3-diene CID_20682 CC=C(C=C)C CC=CC=C))C InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3 BOGRNZQRTNVZCZ-UHFFFAOYSA-N C=CC(C)=CC IMPPAT3_PHYID017711 CID_8008 Butyronitrile butanenitrile CID_8008 CHEBI:51937 ZINC000001586661 O3V36V0W0M SCHEMBL22628 MolPort-001-770-811 CCCC#N CCCC#N InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 KVNRLNFWIYMESJ-UHFFFAOYSA-N CC#N IMPPAT3_PHYID017712 CID_7900 1-Methoxy-2-propanol 1-methoxypropan-2-ol CID_7900 CHEMBL3186306 74Z7JO8V3U SCHEMBL15183 MolPort-001-793-107 COCC(O)C COCCO)C InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3 ARXJGSRGQADJSQ-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID017713 CID_34224 2,3-Dimethylbenzaldehyde dimethylbenzaldehyde CID_34224 ZINC000004979257 SCHEMBL29444 MolPort-001-769-837 O=Cc1cccc(c1C)C O=Ccccccc6C))C InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3 UIFVCPMLQXKEEU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=O IMPPAT3_PHYID017714 CID_12021 Dimethyl carbonate dimethyl carbonate CID_12021 CHEMBL3185216 CHEBI:36596 ZINC000001699944 KE9J097SPN SCHEMBL20796 MolPort-003-931-791 COC(=O)OC COC=O)OC InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3 IEJIGPNLZYLLBP-UHFFFAOYSA-N COC(=O)OC IMPPAT3_PHYID017715 CID_139395 2,6-Dimethyldecane 2,6-dimethyldecane CID_139395 SCHEMBL2924109 CCCCC(CCCC(C)C)C CCCCCCCCCC)C)))))C InChI=1S/C12H26/c1-5-6-9-12(4)10-7-8-11(2)3/h11-12H,5-10H2,1-4H3 DHJGXZWEQBKLNV-UHFFFAOYSA-N IMPPAT3_PHYID017716 CID_638070 2-Methyl-1,3-pentadiene 2-methylpenta-1,3-diene CID_638070 ZINC000001713179 SCHEMBL136114 C/C=C/C(=C)C C/C=C/C=C)C InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4+ RCJMVGJKROQDCB-SNAWJCMRSA-N C=C(C)/C=C/C IMPPAT3_PHYID017717 CID_23535 Linalyl anthranilate linalyl anthranilate CID_23535 CHEMBL3185660 CHEBI:88541 FPW8XDE040 SCHEMBL447073 C=CC(OC(=O)c1ccccc1N)(CCC=C(C)C)C C=CCOC=O)cccccc6N)))))))))CCC=CC)C)))))C InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3 WHIJSULEEDNKPD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cC(=O)OC;cN;CC=C(C)C IMPPAT3_PHYID017718 CID_118262 1-Hexen-3-yl acetate hex-3-en-1-lyl acetate|1-hexen-3-yl acetate CID_118262 SCHEMBL2850328 CCCC(OC(=O)C)C=C CCCCOC=O)C)))C=C InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3 XCAHGFCKEWDQJK-UHFFFAOYSA-N COC(C)=O;C=CC IMPPAT3_PHYID017719 CID_71401784 2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol 3-allyl-5,6-dimet hoxyphenol CID_71401784 C=CCc1cc(OC)c(c(c1)O)OC C=CCcccOC))ccc6)O))OC InChI=1S/C11H14O3/c1-4-5-8-6-9(12)11(14-3)10(7-8)13-2/h4,6-7,12H,1,5H2,2-3H3 WIGZLFBLFZYGEE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC;cO IMPPAT3_PHYID017720 CID_28021 2,2,3-Trimethylhexane hexane,2,2,3-trimethyl CID_28021 SCHEMBL84256 CCCC(C(C)(C)C)C CCCCCC)C)C))C InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 CBVFSZDQEHBJEQ-UHFFFAOYSA-N IMPPAT3_PHYID017721 CID_71587112 Mercapto-p-menthan-3-one, cis- p-menthan-3-one,cis CID_71587112 ZINC000095618196 FE1QQR929L CC([C@@H]1CC[C@](CC1=O)(C)S)C CC[C@@H]CC[C@]CC6=O)))C)S)))))C InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m0/s1 LCFWUUYRTYROGC-WPRPVWTQSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;CS IMPPAT3_PHYID017722 CID_538687 6,6,7-Trimethyl-octane-2,5-dione 6,6,7-trimethyl-octane-2,5-dione CID_538687 CC(=O)CCC(=O)C(C(C)C)(C)C CC=O)CCC=O)CCC)C))C)C InChI=1S/C11H20O2/c1-8(2)11(4,5)10(13)7-6-9(3)12/h8H,6-7H2,1-5H3 QPTLYGFCEKVAOB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017723 CID_31227 Benzyl isoamyl ether benzyl isopentyl ether CID_31227 CHEMBL3187882 ZINC000001699903 I8034PF326 SCHEMBL155702 CC(CCOCc1ccccc1)C CCCCOCcccccc6))))))))))C InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 RXXCIBALSKQCAE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC IMPPAT3_PHYID017724 CID_12610764 Bornenol bornenol CID_12610764 SCHEMBL6391628 OC1=CC2C(C1(C)CC2)(C)C OC=CCCC5C)CC5)))C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h6-7,11H,4-5H2,1-3H3 QCSCVXPUXNDOGX-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 CC=C(O)C IMPPAT3_PHYID017725 CID_585537 1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene 1,3,5-trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene CID_585537 FC(COc1c(C)cc(cc1C)C)(F)F FCCOccC)cccc6C)))C)))))))F)F InChI=1S/C11H13F3O/c1-7-4-8(2)10(9(3)5-7)15-6-11(12,13)14/h4-5H,6H2,1-3H3 DMBAUNKDOCWBDA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CF;cOC IMPPAT3_PHYID017726 CID_364010 Cyclohexanone, 2-[(4-methoxyphenyl)methylene]- 2-[(4-methoxyphenyl)methylene]-cyclohexanone CID_364010 COc1ccc(cc1)C=C1CCCCC1=O COcccccc6))C=CCCCCC6=O InChI=1S/C14H16O2/c1-16-13-8-6-11(7-9-13)10-12-4-2-3-5-14(12)15/h6-10H,2-5H2,1H3 JURVLOCWPWGFIG-UHFFFAOYSA-N CC1CCCCC1CC1CCCCC1 OC1CCCCC1CC1CCCCC1 O=C1CCCCC1=Cc1ccccc1 cOC;cC=C(C)C(=O)C IMPPAT3_PHYID017727 CID_579073 2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene 2,6-dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene CID_579073 C=C1COC23CC1CCC3(C)CCC=C2C C=CCOCCC6CCC6C)CCC=C%10C InChI=1S/C15H22O/c1-11-10-16-15-9-13(11)6-8-14(15,3)7-4-5-12(15)2/h5,13H,1,4,6-10H2,2-3H3 VBXNDZXATCMJKH-UHFFFAOYSA-N CC1CCC23CCCCC2CCC1C3 CC1COC23CCCCC2CCC1C3 C=C1COC23C=CCCC2CCC1C3 C=C(C)C;COC;CC=C(C)C IMPPAT3_PHYID017728 CID_494439 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol 5beta,7betah,10alpha-eudesm-11-en-1alpha-ol|5.beta.,7.beta.h,10.alpha.-eudesm- 11-en-1.alpha.-ol|6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol CID_494439 SCHEMBL20008783 CC1CCC(C2(C1CC(CC2)C(=C)C)C)O CCCCCCC6CCCC6))C=C)C)))))C))O InChI=1S/C15H26O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h11-14,16H,1,5-9H2,2-4H3 SZJYIPBMAVTAPS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C=C(C)C;CO IMPPAT3_PHYID017729 CID_101281096 2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-ol alpha-copaen-11-ol|alpha-copaen-11-ol CID_101281096 CC1=CC[C@H]2[C@H]3[C@@H]1C2(C)CC[C@H]3C(O)(C)C CC=CC[C@H][C@H][C@@H]6C4C)CC[C@H]6CO)C)C InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13-,15?/m1/s1 IKIHFZGZEWTHEQ-JZQBXTLISA-N C1CC2C3CCCC2C3C1 C1CC2C3CCCC2C3C1 C1=CC2C3CCCC2C3C1 CC=C(C)C;CO IMPPAT3_PHYID017730 CID_5363734 7-Oxabicyclo[4.1.0]heptane, 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene- 2,2,6-trimethyl-1-(3-methyl-1,3-butadienyl)-5-methylene-7-oxabicyclo[4.1.0]heptane CID_5363734 CC(=C)/C=C/C12OC2(C)C(=C)CCC1(C)C CC=C)/C=C/COC3C)C=C)CCC7C)C InChI=1S/C15H22O/c1-11(2)7-10-15-13(4,5)9-8-12(3)14(15,6)16-15/h7,10H,1,3,8-9H2,2,4-6H3/b10-7+ NBAVJXUTIGWFOQ-JXMROGBWSA-N CC1CCCC2CC12 CC1CCCC2OC12 C=C1CCCC2OC12 C=C(C)/C=C/C1(C)OC1(C)C(=C)C IMPPAT3_PHYID017731 CID_135215 Baimuxinal baimuxinal CID_135215 O=CC1=CCCC(C21CCC(C2)C(O)(C)C)C O=CC=CCCCC6CCCC5)CO)C)C))))))C InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3 OKBGEROEGQDLFK-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CC2(CCC1)CCCC2 CC=C(C=O)C;CO IMPPAT3_PHYID017732 CID_12311096 ISOLONGIFOLOL (-)-Isolongifolol|Isolongifolol CID_12311096 CHEMBL388140 ZINC000028645580 OC[C@H]1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C OC[C@H][C@H]CC[C@H][C@]6C)CCCC[C@@H]%107)C)C InChI=1S/C15H26O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+,15+/m1/s1 VZJHQHUOVIDRCF-BIGJJFBESA-N C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 C1CCC2C3CCC2C(C1)C3 CO IMPPAT3_PHYID017733 CID_535386 Bicyclo[4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)- 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)-bicyclo[4.4.0]dec-5-ene CID_535386 OCC(=C)C1CCC2(C(=C(C)CC(C2)O)C1)C OCC=C)CCCCC=CC)CCC6)O))))C6))C InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12-13,16-17H,2,4-9H2,1,3H3 BZCYMOOQNNLDTQ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;C=C(C)C;CC(=C(C)C)C IMPPAT3_PHYID017734 CID_62140 Vinyl decanoate vinyl decanoate CID_62140 ZINC000001665025 FF00I399LI SCHEMBL93391 CCCCCCCCCC(=O)OC=C CCCCCCCCCC=O)OC=C InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3 CMDXMIHZUJPRHG-UHFFFAOYSA-N C=COC(C)=O IMPPAT3_PHYID017735 CID_534943 Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti- anti,anti,anti-3,3,6,6,9,9,12,12-octamethyl-pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)] dodecane CID_534943 CC1(C)C2C1C1C(C1(C)C)C1C(C3C2C3(C)C)C1(C)C CCC)CC3CCC3C)C))CCCC8C3C)C))))C3C)C InChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3 HXRPCADGDWCZRX-UHFFFAOYSA-N C1C2C1C1CC1C1CC1C1CC21 C1C2C1C1CC1C1CC1C1CC21 C1C2C1C1CC1C1CC1C1CC21 IMPPAT3_PHYID017736 CID_5362837 Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)- 3-[(3e,5e)-deca-3,5-dienyl]cyclopentan-1-one|Cyclopentanone, 3-[3,5-decadienyl]-, (E,E)- CID_5362837 CCCC/C=C/C=C/CCC1CCC(=O)C1 CCCC/C=C/C=C/CCCCCC=O)C5 InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(16)13-14/h5-8,14H,2-4,9-13H2,1H3/b6-5+,8-7+ MUCZESFIYHKOBE-BSWSSELBSA-N CC1CCCC1 OC1CCCC1 O=C1CCCC1 C/C=C/C=C/C;CC(=O)C IMPPAT3_PHYID017737 CID_540132 Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester (3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)methyl acetate CID_540132 MolPort-001-921-994 CC(=O)OCC1CC2=C(CC1C)CCCC2(C)C CC=O)OCCCC=CCC6C)))CCCC6C)C InChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3 MTMDZEWVBCJJHT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2=C(C1)CCCC2 COC(C)=O;CC(=C(C)C)C IMPPAT3_PHYID017738 CID_608879 2H-Cyclopropa[g]benzofuran, 4,5,5a,6,6a,6b-hexahydro-4,4,6b-trimethyl-2-(1-methylethenyl)- 2-isopropenyl-4,4,6b-trimethyl-4,5,5a,6,6a,6b-hexahydro-2h-cyclopropa[g][1]benzofuran|2H-Cyclopropa[g]benzofuran, 4,5,5a,6,6a,6b-hexahydro-4,4,6b-trimethyl-2-(1-methylethenyl)- CID_608879 CC(=C)C1C=C2C(O1)(C)C1CC1CC2(C)C CC=C)CC=CCO5)C)CCC3CC7C)C InChI=1S/C15H22O/c1-9(2)12-7-13-14(3,4)8-10-6-11(10)15(13,5)16-12/h7,10-12H,1,6,8H2,2-5H3 SJTHETFPSIDLEK-UHFFFAOYSA-N C1CC2CCC3CC3C2C1 C1CC2CCC3CC3C2O1 C1=C2CCC3CC3C2OC1 C=C(C)C;CC=C(C)C;COC IMPPAT3_PHYID017739 CID_556920 Dehydrosasurealactone dehydrosaussurea lactone CID_556920 C=CC1(C)CCC2C(C1C(=C)C)OC(=O)C2=C C=CCC)CCCCC6C=C)C)))OC=O)C5=C InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,11-13H,1-2,4,7-8H2,3,5H3 ZNTHTBBAGNVESR-UHFFFAOYSA-N CC1CC2CCCCC2C1C CC1C(O)OC2CCCCC21 C=C1C(=O)OC2CCCCC12 C=CC;C=C(C)C;C=C1CCOC1=O IMPPAT3_PHYID017740 CHEMSPIDER_468897 Methyl-2-(3,6-dimethyl-2-oxo-6-vinyl-2,4,5,6,7,7a-hexahydrobenzofuran-5-yl)acrylate methyl-2-(3,6-dimethyl-2-oxo-6-vinyl-2,4,5,6,7,7a-hexahydrobenzofuran-5-yl)acrylate COC(=O)C(=C)C1CC2=C(C)C(=O)OC2CC1(C)C=C COC=O)C=C)CCC=CC)C=O)OC5CC9C)C=C InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3 ODNZGWQSPYLHGS-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1C=C2CCCCC2O1 C=C(C)C(=O)OC;CC1=C(C)C(=O)OC1;C=CC IMPPAT3_PHYID017741 CID_5371123 3,4,4-Trimethyl-3-[(1E)-3-methyl-1,3-butadienyl]bicyclo[4.1.0]heptan-2-one 3,4,4-trimethyl-3-[(1e)-3-methyl-1,3-butadienyl]bicyclo[4.1.0]heptan-2-one CID_5371123 CC(=C)/C=C/C1(C)C(=O)C2CC2CC1(C)C CC=C)/C=C/CC)C=O)CCC3CC7C)C InChI=1S/C15H22O/c1-10(2)6-7-15(5)13(16)12-8-11(12)9-14(15,3)4/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+ MEZSYJGEKJZHDN-VOTSOKGWSA-N CC1CCCC2CC12 OC1CCCC2CC12 O=C1CCCC2CC12 C=C(C)/C=C/C;CC(=O)C IMPPAT3_PHYID017742 CID_5372357 7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)- 1-[(1e)-2,3-dimethyl-1,3-butadienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane CID_5372357 C/C(=C\C12OC2(C)CCCC1(C)C)/C(=C)C C/C=C\COC3C)CCCC7C)C)))))))))/C=C)C InChI=1S/C15H24O/c1-11(2)12(3)10-15-13(4,5)8-7-9-14(15,6)16-15/h10H,1,7-9H2,2-6H3/b12-10+ LHARAHYGLBDUOE-ZRDIBKRKSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)/C(C)=C/C1(C)OC1(C)C IMPPAT3_PHYID017743 CID_550290 2,6-Dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde 2,6-dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde CID_550290 O=CC1C(=CCCC1(C)CCC=C(C)C)C O=CCC=CCCC6C)CCC=CC)C)))))))))C InChI=1S/C15H24O/c1-12(2)7-5-9-15(4)10-6-8-13(3)14(15)11-16/h7-8,11,14H,5-6,9-10H2,1-4H3 GRFURJUXEIHENU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID017744 CHEMSPIDER_8053282 (4E)-4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-2-butanone (4e)-4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-2-butanone CC(=O)C/C=C\1/C(=CCCC1(C)C)C CC=O)C/C=C/C=CCCC/6C)C)))))C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,8H,5,7,9H2,1-4H3/b12-8- HZVJADMTSQUBTR-WQLSENKSSA-N CC1CCCCC1 CC1CCCCC1 C=C1C=CCCC1 CC(C)=O;CC=C(C)/C(=C/C)C IMPPAT3_PHYID017745 CID_539553 5,8-Epoxy-3H-2-benzopyran, 4,4a,5,8-tetrahydro-5,8-dimethyl-, (4aalpha,5alpha,8alpha)- 1,8-dimethyl-4,11-dioxatricyclo[6.2.1.02,7]undeca-2,9-diene CID_539553 CC12C=CC(O1)(C1C2=COCC1)C CCC=CCO5)CC6=COCC6))))))C InChI=1S/C11H14O2/c1-10-4-5-11(2,13-10)9-7-12-6-3-8(9)10/h4-5,7-8H,3,6H2,1-2H3 DHOANKUAAGJHQF-UHFFFAOYSA-N C1CCC2C3CCC(C3)C2C1 C1CC2C3CCC(O3)C2CO1 C1=CC2OC1C1=COCCC12 CC=CC;COC;COC=C(C)C IMPPAT3_PHYID017746 CID_595340 2-(4-Tert-butylphenyl)acetaldehyde (4-tert-butylphenyl)acetaldehyde CID_595340 ZINC000019729371 SCHEMBL3639494 O=CCc1ccc(cc1)C(C)(C)C O=CCcccccc6))CC)C)C InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3 VMLYBYNXKMHLIJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=O IMPPAT3_PHYID017747 CID_69224 Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl- 4,6-di-tert-butyl-o-cresol CID_69224 CHEMBL3120656 ZINC000001845965 87K7BRI932 SCHEMBL92890 MolPort-003-801-450 Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C Ccccccc6O))CC)C)C))))CC)C)C InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3 ZZZRZBIPCKQDQR-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID017748 CID_578115 Benzene, (1-methoxy-4-methyl-3-pentenyl)- (1-methoxy-4-methyl-3-pentenyl)benzene CID_578115 COC(c1ccccc1)CC=C(C)C COCcccccc6))))))CC=CC)C InChI=1S/C13H18O/c1-11(2)9-10-13(14-3)12-7-5-4-6-8-12/h4-9,13H,10H2,1-3H3 UYDTXTQIRSMCDZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;CC=C(C)C IMPPAT3_PHYID017749 CID_586248 (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene (2,6,6-trimethylcyclohex-1-enylmethanesulfonyl)benzene CID_586248 SCHEMBL3393374 CC1=C(CS(=O)(=O)c2ccccc2)C(CCC1)(C)C CC=CCS=O)=O)cccccc6))))))))CCCC6)))C)C InChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3 WQRHISGXRFLGKQ-UHFFFAOYSA-N CC(C)(CC1CCCCC1)C1CCCCC1 OS(O)(CC1CCCCC1)C1CCCCC1 O=S(=O)(CC1=CCCCC1)c1ccccc1 CC(=C(C)C)C;cS(C)(=O)=O IMPPAT3_PHYID017750 CID_140213 3-Ethyl-3-methylheptane 3-ethyl-3-methylheptane|3-Ethyl-3-methylheptane CID_140213 ZINC000002564086 SCHEMBL598335 CCCCC(CC)(CC)C CCCCCCC))CC))C InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3 HSOMNBKXPGCNBH-UHFFFAOYSA-N IMPPAT3_PHYID017751 CID_522020 2,5,9-Trimethyldecane 2,5,9-trimethyldecane CID_522020 SCHEMBL18584315 CC(CCC(C)C)CCCC(C)C CCCCCC)C))))CCCCC)C InChI=1S/C13H28/c1-11(2)7-6-8-13(5)10-9-12(3)4/h11-13H,6-10H2,1-5H3 YKAQOUURBLPHIN-UHFFFAOYSA-N IMPPAT3_PHYID017752 CID_42151 Methyl 2,5-octadecadiynoate methyl 2,5-octadecadiynoate CID_42151 ZINC000111365981 SCHEMBL21629719 CCCCCCCCCCCCC#CCC#CC(=O)OC CCCCCCCCCCCCC#CCC#CC=O)OC InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3 XQDLQQYTXOVDQQ-UHFFFAOYSA-N CC#CC;CC#CC(=O)OC IMPPAT3_PHYID017753 CID_13892 2-Cyclohexylidenecyclohexanone bicyclohexyliden-2-one CID_13892 ZINC000001690732 G1VAK47QOV SCHEMBL131908 O=C1CCCCC1=C1CCCCC1 O=CCCCCC6=CCCCCC6 InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H2 TYDSIOSLHQWFOU-UHFFFAOYSA-N CC1CCCCC1C1CCCCC1 OC1CCCCC1C1CCCCC1 O=C1CCCCC1=C1CCCCC1 CC(=O)C(=C(C)C)C IMPPAT3_PHYID017754 CID_66077 Vinyl stearate vinyl stearate CID_66077 ZINC000059766779 F6L6TFV7BX SCHEMBL20476 MolPort-001-781-483 CCCCCCCCCCCCCCCCCC(=O)OC=C CCCCCCCCCCCCCCCCCC=O)OC=C InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3 AFSIMBWBBOJPJG-UHFFFAOYSA-N C=COC(C)=O IMPPAT3_PHYID017755 CID_586160 2-Heptanone, 6-(3,5-dimethyl-2-furanyl)-6-methyl- 6-(3,5-dimethylfuran-2-yl)-6-methylheptan-2-one CID_586160 CC(=O)CCCC(c1oc(cc1C)C)(C)C CC=O)CCCCcoccc5C)))C))))C)C InChI=1S/C14H22O2/c1-10-9-12(3)16-13(10)14(4,5)8-6-7-11(2)15/h9H,6-8H2,1-5H3 GAEUMLKQZGQFJB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;CC(C)=O IMPPAT3_PHYID017756 CID_535256 Bicyclo[4.4.0]dec-2-ene-4-ol, 2-methyl-9-(prop-1-en-3-ol-2-yl)- bicyclo[4,4,0]dec-2-ene-4-ol,2-methyl-9-[prop-1-en-3-ol-2-yl]|Bicyclo[4.4.0]dec-2-ene-4-ol, 2-methyl-9-(prop-1-en-3-ol-2-yl)- CID_535256 OCC(=C)C1CCC2(C(C1)C(=CC(C2)O)C)C OCC=C)CCCCCC6)C=CCC6)O)))C)))C InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12-14,16-17H,2,4-5,7-9H2,1,3H3 JPHVROHPIMQMJI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CO;C=C(C)C;CC=C(C)C IMPPAT3_PHYID017757 CID_585258 1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol 1,2,5,5,8a-pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol CID_585258 CC1CC=C2C(C1(C)O)(C)CCCC2(C)C CCCC=CCC6C)O))C)CCCC6C)C InChI=1S/C15H26O/c1-11-7-8-12-13(2,3)9-6-10-14(12,4)15(11,5)16/h8,11,16H,6-7,9-10H2,1-5H3 GKVOSYCVNKHQSI-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 CO;CC=C(C)C IMPPAT3_PHYID017758 CID_612605 2(1H)Naphthalenone, 3,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl)- 6-isopropenyl-4,8a-dimethyl-3,5,6,7,8,8a-hexahydro-2(1h)-naphthalenone|2(1H)Naphthalenone, 3,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl)- CID_612605 O=C1CC(=C2C(C1)(C)CCC(C2)C(=C)C)C O=CCC=CCC6)C)CCCC6)C=C)C)))))))C InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h12H,1,5-9H2,2-4H3 QCKGKVKLMOUFSZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1CC=C2CCCCC2C1 CC(=O)C;CC(=C(C)C)C;C=C(C)C IMPPAT3_PHYID017759 CID_75953513 (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one eremophila-7(11),9-dien-8-one CID_75953513 CC(=C1CC2(C)C(C)CCCC2=C(C1=O)O)C CC=CCCC)CC)CCCC6=CC%10=O))O))))))))))C InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3 PIGIXBXGOOKXOZ-UHFFFAOYSA-N CC1CC2CCCCC2CC1C CC1CC2CCCCC2CC1O C=C1CC2CCCCC2=CC1=O CC(C)=C1CCC(=C(O)C1=O)C IMPPAT3_PHYID017760 CID_5312378 cis-5-Dodecenoic acid cis-5-dodecenoic acid CID_5312378 CHEMBL1169837 CHEBI:86595 ZINC000032786154 SCHEMBL1142229 CCCCCC/C=C\CCCC(=O)O CCCCCC/C=C\CCCC=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- IJBFSOLHRKELLR-FPLPWBNLSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID017761 CID_583060 1-Nonyl-1,2,3,4-tetrahydronaphthalene 1,2,3,4-tetrahydro-1-nonylnaphthalene CID_583060 CCCCCCCCCC1CCCc2c1cccc2 CCCCCCCCCCCCCcc6cccc6 InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3 QMOFHSNOIHJCKA-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID017762 CID_29909 5,5-Dimethyl-2(5H)-furanone 5,5-dimethyl-2(5h)furanone|5,5-Dimethyl-2(5H)-furanone CID_29909 CHEBI:173379 ZINC000002035722 0HJB56V40L SCHEMBL3834814 O=C1C=CC(O1)(C)C O=CC=CCO5)C)C InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3 YNKQMZRTPPVLLL-UHFFFAOYSA-N CC1CCCC1 OC1CCCO1 O=C1C=CCO1 O=C1C=CCO1 IMPPAT3_PHYID017763 CID_18687 2-Methyl-3-phenyl-1-propene 2-methyl-2-propenylbenzene CID_18687 ZINC000002027307 SCHEMBL531194 CC(=C)Cc1ccccc1 CC=C)Ccccccc6 InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3 MXTNFIYGTWARIN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=C(C)C IMPPAT3_PHYID017764 CID_94292 2-Methyl-3-buten-1-ol 2-methy-3-butenol CID_94292 CHEBI:165505 SCHEMBL313933 CC(C=C)CO CCC=C))CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3 NVGOATMUHKIQQG-UHFFFAOYSA-N C=CC;CO IMPPAT3_PHYID017765 CID_78453 1,3,5,5-Tetramethyl-1,3-cyclohexadiene 1,3-cyclohexadiene,1,3,5,5-tetramethyl CID_78453 ZINC000071795048 LW73Z302UP SCHEMBL2322583 CC1=CC(=CC(C1)(C)C)C CC=CC=CCC6)C)C)))C InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3 SZHAWDAGEJWQJK-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CCCC(C)=C1 IMPPAT3_PHYID017766 CID_5365818 4,8-Dimethyl-3,7-nonadien-2-ol 4,8-dimethyl-3,7-nonadien-2-ol CID_5365818 5UBO74OI9O SCHEMBL808086 CC(=CCC/C(=C/C(O)C)/C)C CC=CCC/C=C/CO)C)))/C)))))C InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+ NYPOJSCNHYUZRG-CSKARUKUSA-N CC=C(C)C;C/C=C(/C)C;CO IMPPAT3_PHYID017767 CID_566137 2-Methylhexa-3,5-dien-2-OL 3,5-hexadien-2-ol, 2-methyl CID_566137 C=CC=CC(O)(C)C C=CC=CCO)C)C InChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h4-6,8H,1H2,2-3H3 ZWRDKAOHFSUWQC-UHFFFAOYSA-N C=CC=CC;CO IMPPAT3_PHYID017768 CID_592706 1-Cyclohexene-1-ethanol, 2,6,6-trimethyl- 1-cyclohexene-1-ethanol,2,6,6-trimethyl CID_592706 SCHEMBL4304302 OCCC1=C(C)CCCC1(C)C OCCC=CC)CCCC6C)C InChI=1S/C11H20O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h12H,4-8H2,1-3H3 JGJFZOVBBGQGOM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC(=C(C)C)C IMPPAT3_PHYID017769 CID_69995 2-Cyclopentylidenecyclopentanone cyclopentanone, 2-cyclopentylidene- CID_69995 ZINC000001694403 SCHEMBL5464779 MolPort-000-739-604 O=C1CCCC1=C1CCCC1 O=CCCCC5=CCCCC5 InChI=1S/C10H14O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h1-7H2 NYSYNXRPXJZYFY-UHFFFAOYSA-N CC1CCCC1C1CCCC1 OC1CCCC1C1CCCC1 O=C1CCCC1=C1CCCC1 CC(=O)C(=C(C)C)C IMPPAT3_PHYID017770 CID_584585 2-(2-Butynyl)cyclohexanone cyclohexanone, 2-(2-butynyl)- CID_584585 SCHEMBL7620379 CC#CCC1CCCCC1=O CC#CCCCCCCC6=O InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3 JNULPQQVLJEQMV-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C;CC#CC IMPPAT3_PHYID017771 CID_13230 2-Vinylnaphthalene β-vinylnaphthalene CID_13230 CHEBI:51325 ZINC000001725142 HZD8LI91N1 SCHEMBL19279518 MolPort-001-770-625 C=Cc1ccc2c(c1)cccc2 C=Ccccccc6)cccc6 InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2 KXYAVSFOJVUIHT-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2ccccc2c1 cC=C IMPPAT3_PHYID017772 CID_156765 Uvidin A uvidin a CID_156765 CHEMBL458313 T6FNF05DJH OC[C@@H]1[C@@]2(C)CCCC([C@@H]2C(=O)[C@H]2[C@]1(C)O2)(C)C OC[C@@H][C@@]C)CCCC[C@@H]6C=O)[C@H][C@]%10C)O3)))))C)C InChI=1S/C15H24O3/c1-13(2)6-5-7-14(3)9(8-16)15(4)12(18-15)10(17)11(13)14/h9,11-12,16H,5-8H2,1-4H3/t9-,11+,12+,14-,15-/m1/s1 AHPUPUJYVYUVKA-BRIGZHOFSA-N CC1C2CCCCC2CC2CC21 OC1C2CCCCC2CC2OC21 O=C1C2CCCCC2CC2OC12 CO;C[C@]1(C)O[C@H]1C(=O)C IMPPAT3_PHYID017773 CID_535379 8-Methyl-3-methylidene-5-propan-2-yl-1,2,4,7,8,8a-hexahydronaphthalen-4a-ol dehydroxy-isocalamendiol CID_535379 C=C1CCC2C(C1)(O)C(=CCC2C)C(C)C C=CCCCCC6)O)C=CCC6C))))CC)C InChI=1S/C15H24O/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13,14)16/h8,10,12,14,16H,3,5-7,9H2,1-2,4H3 LZJKACCRRXUWAR-UHFFFAOYSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCC=CC2C1 C=C(C)C;CO;CC=C(C)C IMPPAT3_PHYID017774 CID_221641 Propyl phenylacetate propyl phenylacetate CID_221641 CHEBI:173834 ZINC000001693657 597S2W2M87 SCHEMBL650649 CCCOC(=O)Cc1ccccc1 CCCOC=O)Ccccccc6 InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 GXXFZZLGPFNITM-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID017775 CID_19974 2,6-Dimethyl-2-octene 2,6-dimethyl-2-octene CID_19974 SCHEMBL1198833 CCC(CCC=C(C)C)C CCCCCC=CC)C)))))C InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h7,10H,5-6,8H2,1-4H3 WQNLWKDARWVSKE-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID017776 CID_6428796 p-Mentha-1,3-dien-8-ol p-mentha-1,3-dien-8-ol CID_6428796 SCHEMBL3674818 CC1=CC=C(CC1)C(O)(C)C CC=CC=CCC6))CO)C)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,11H,5,7H2,1-3H3 KZBBYHLCBRURPA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 CC1=CC=C(C)CC1;CO IMPPAT3_PHYID017777 CID_13153916 3-Methyl-2-(2-methylpropyl)furan 3-methyl-2-(2-methylpropyl)furan CID_13153916 SCHEMBL21858121 CC(Cc1occc1C)C CCCcoccc5C)))))))C InChI=1S/C9H14O/c1-7(2)6-9-8(3)4-5-10-9/h4-5,7H,6H2,1-3H3 YDLMQUUAXXAXOE-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc IMPPAT3_PHYID017778 CID_57154043 Cubane-1-ol cubanol CID_57154043 OC12C3C4C2C2C1C3C42 OCCCC4CC6C6C64 InChI=1S/C8H8O/c9-8-5-2-1-3(5)7(8)4(1)6(2)8/h1-7,9H IRVFOVXWROKKRY-UHFFFAOYSA-N C12C3C4C1C1C2C3C41 C12C3C4C1C1C2C3C41 C12C3C4C1C1C2C3C41 CO IMPPAT3_PHYID017779 CID_12313474 endo-Norborneol endo-2-norborneol CID_12313474 CHEMBL1908062 SCHEMBL3190520 O[C@H]1CC2CC1CC2 O[C@H]CCCC5CC5 InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5?,6?,7-/m0/s1 ZQTYQMYDIHMKQB-AHXFUIDQSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID017780 CID_91753282 Mint furanone I mintfuranone CID_91753282 CC1CCC2=C(C(=O)CC2C1)C CCCCC=CC=O)CC5C9))))C InChI=1S/C11H16O/c1-7-3-4-10-8(2)11(12)6-9(10)5-7/h7,9H,3-6H2,1-2H3 ZTLFUUKHQXBDDM-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2C1 O=C1C=C2CCCCC2C1 CC1=C(C)C(=O)CC1 IMPPAT3_PHYID017781 CID_576908 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene 3-ethenyl-1,2-dimethyl-1,4-cyclohexadiene CID_576908 C=CC1C=CCC(=C1C)C C=CCC=CCC=C6C))C InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h4-5,7,10H,1,6H2,2-3H3 XTEXHRDVSFQWLP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 C=CC;CC=CC;CC(C)=C(C)C IMPPAT3_PHYID017782 CID_13207 Cyclohexyl methyl ketone 1-cyclohexenyl methylketone|methyl cyclohexyl ketone CID_13207 ZINC000001733927 U53404H6B8 SCHEMBL28019 MolPort-001-760-909 CC(=O)C1CCCCC1 CC=O)CCCCCC6 InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3 RIFKADJTWUGDOV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC(C)=O IMPPAT3_PHYID017783 CID_7529 3-Methylstyrene 3-methylstyrene CID_7529 CHEMBL1381662 ZINC000002041160 FFK4I9430G SCHEMBL15008 MolPort-001-792-145 C=Cc1cccc(c1)C C=Ccccccc6)C InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 JZHGRUMIRATHIU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC=C IMPPAT3_PHYID017784 CID_572089 5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde 2-methyl-5-isopropenyl-1-cyclopenten-1-carboxaldehyde CID_572089 SCHEMBL10917349 O=CC1=C(C)CCC1C(=C)C O=CC=CC)CCC5C=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,9H,1,4-5H2,2-3H3 ZMGHTPVRMQMFQG-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=C(C=O)C)C;C=C(C)C IMPPAT3_PHYID017785 CID_12634575 1-Acetyl-4-isopropenylcyclopentene 1-acethyl-4-isopropenyl-1-cyclopentene CID_12634575 SCHEMBL6359659 CC(=C)C1CC=C(C1)C(=O)C CC=C)CCC=CC5)C=O)C InChI=1S/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5,9H,1,4,6H2,2-3H3 BTXSVMBTNJSALB-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 C=C(C)C;CC=C(C(C)=O)C IMPPAT3_PHYID017786 CID_527822 Isopiperitenol isopiperitenol CID_527822 CHEBI:24911 SCHEMBL180290 CC1=CC(C(CC1)C(=C)C)O CC=CCCCC6))C=C)C)))O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3 OLAKPNFIICOONC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID017787 CID_14519 2-Methoxy-5-methylphenol 2-methoxy-5-methylphenol CID_14519 ZINC000002039787 AV5V76OU33 SCHEMBL218637 MolPort-000-156-827 COc1ccc(cc1O)C COcccccc6O)))C InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3 IFNDEOYXGHGERA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;cOC IMPPAT3_PHYID017788 CID_91748550 Juneol juneol CID_91748550 CC([C@@H]1CC[C@@H]2[C@]([C@H]1O)(C)C(=C)CCC2)C CC[C@@H]CC[C@@H][C@][C@H]6O))C)C=C)CCC6)))))))))C InChI=1S/C15H26O/c1-10(2)13-9-8-12-7-5-6-11(3)15(12,4)14(13)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+/m1/s1 WVGOZCUPNULHAM-QPSCCSFWSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2CCCCC12 CO;C=C(C)C IMPPAT3_PHYID017789 CID_595620 2(3H)-Benzofuranone, 3,3-dimethyl- 3,3-dimethyl-2(3h)-benzofuranone CID_595620 SCHEMBL377211 O=C1Oc2c(C1(C)C)cccc2 O=COccC5C)C))cccc6 InChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3 NETNPVWFZRPOFL-UHFFFAOYSA-N CC1CC2CCCCC2C1 OC1CC2CCCCC2O1 O=C1Cc2ccccc2O1 cOC(=O)C IMPPAT3_PHYID017790 CID_91750030 10-Hydroxy-6,10-epoxy-7(14)-isodaucane 10-hydroxy-6,10-epoxy-7(14)-isodaucane CID_91750030 CC(C1CC[C@]2(C1C1OC2(O)CCC1C)C)C CCCCC[C@]C5COC5O)CCC6C))))))))C)))))C InChI=1S/C15H26O2/c1-9(2)11-6-7-14(4)12(11)13-10(3)5-8-15(14,16)17-13/h9-13,16H,5-8H2,1-4H3/t10?,11?,12?,13?,14-,15?/m0/s1 ISDUGTJYWDYHCV-BPHCLYMKSA-N C1CC2CC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 COC(O)(C)C IMPPAT3_PHYID017791 CID_35960 2,6-Dimethoxy-4-vinylphenol 4-vinyl-2,6-dimethoxyphenol CID_35960 ZINC000002010767 ZB5OK5EX8B SCHEMBL727024 MolPort-020-093-163 COc1cc(C=C)cc(c1O)OC COcccC=C))ccc6O))OC InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3 QHJGZUSJKGVMTF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC;cC=C;cO IMPPAT3_PHYID017792 CID_164634 Carlina oxide benzyl 2-furylacetylene CID_164634 CHEBI:3420 SCHEMBL11272511 MolPort-046-588-202 c1ccc(cc1)CC#Cc1ccco1 cccccc6))CC#Ccccco5 InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2 ICRHFCVRNWSKQH-UHFFFAOYSA-N C1CCC(CCCC2CCCC2)CC1 C1CCC(CCCC2CCCO2)CC1 C(#Cc1ccco1)Cc1ccccc1 cC#CC;coc IMPPAT3_PHYID017793 CID_11413696 Tetrahydroaplotaxene tetrahydroaplotaxene CID_11413696 SCHEMBL1142776 CCCCCCCC/C=C\CCCCCC=C CCCCCCCC/C=C\CCCCCC=C InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,15,17H,1,4-14,16H2,2H3/b17-15- ZCNSOBXQEHNQMJ-ICFOKQHNSA-N C/C=C\C;C=CC IMPPAT3_PHYID017794 CID_5367363 1,4-Cyclooctadiene 1,4-cyclooctadiene CID_5367363 SCHEMBL828149 C1CC=CCC=CC1 CCC=CCC=CC8 InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,5,7H,3-4,6,8H2/b2-1-,7-5- DNZZPKYSGRTNGK-PQZOIKATSA-N C1CCCCCCC1 C1CCCCCCC1 C1=CCCCC=CC1 CC=CC IMPPAT3_PHYID017795 CID_10015 7-Tridecanone 7-tridecanone CID_10015 ZINC000001713852 L0RDD0T8DG SCHEMBL36634 MolPort-003-940-941 CCCCCCC(=O)CCCCCC CCCCCCC=O)CCCCCC InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3 ULIAPOFMBCCSPE-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017796 CID_14256 Dodecanamide dodecanamide CID_14256 CHEBI:34726 ZINC000001587675 3BD22052MO SCHEMBL42192 MolPort-001-787-895 CCCCCCCCCCCC(=O)N CCCCCCCCCCCC=O)N InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) ILRSCQWREDREME-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID017797 CID_31292 Octadecanamide stearamide CID_31292 CHEMBL88311 CHEBI:34900 ZINC000008437471 YQX129FH1U SCHEMBL27869 MolPort-003-939-323 CCCCCCCCCCCCCCCCCC(=O)N CCCCCCCCCCCCCCCCCC=O)N InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) LYRFLYHAGKPMFH-UHFFFAOYSA-N CC(N)=O IMPPAT3_PHYID017798 CID_91748791 gamma-Ponalactone γ-ponalactone CID_91748791 O=C1O[C@@H](C(C)C)C2=C[C@H]3[C@H]4[C@@](C2=C1)(C)C1OC1[C@H]([C@@]4(C)C(=O)O3)O O=CO[C@@H]CC)C))C=C[C@H][C@H][C@@]C6=C%10))C)COC3[C@H][C@@]7C)C=O)O%10)))O InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13?,14-,15+,16?,18-,19-/m0/s1 KDORDIOOUCRJPK-SCACORCISA-N CC1CCC2CC3CC(C)C4CC5CC5C(C2C1)C34 OC1CC2C(CO1)CC1OC(O)C3CC4OC4C2C13 O=C1C=C2C(=CC3OC(=O)C4CC5OC5C2C34)CO1 CC=C1COC(=O)C=C1C;CC1OC1C;COC(=O)C;CO IMPPAT3_PHYID017799 CID_529805 2-Heneicosanone heneicosan-2-one|2-heneicosanone|2-heneicosnone CID_529805 SCHEMBL963197 CCCCCCCCCCCCCCCCCCCC(=O)C CCCCCCCCCCCCCCCCCCCC=O)C InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3 VUVUIDMZOWHIIJ-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017800 CID_10942788 3-Methoxy-1-phenylpropan-1-one β-methoxypropiophenone CID_10942788 ZINC000040448382 SCHEMBL1697056 COCCC(=O)c1ccccc1 COCCC=O)cccccc6 InChI=1S/C10H12O2/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 MZBFZHPHBGPWDT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cC(C)=O IMPPAT3_PHYID017801 CID_15653 2-Ethyl-p-xylene 2-ethyl-p-xylene|2-Ethyl-p-xylene CID_15653 ZINC000001699570 SCHEMBL269825 MolPort-001-786-654 CCc1cc(C)ccc1C CCcccC)ccc6C InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3 AXIUBBVSOWPLDA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017802 CID_606307 Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]- 2-[4-tert-butyl-2-methyl-phenoxy]-ethanol CID_606307 SCHEMBL17708050 OCCOc1ccc(cc1C)C(C)(C)C OCCOcccccc6C)))CC)C)C InChI=1S/C13H20O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-6,9,14H,7-8H2,1-4H3 WZTZVQVDEJEFJV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;cOC IMPPAT3_PHYID017803 CID_54694371 Calycin calycine CID_54694371 CHEMBL2272214 CHEBI:144129 ZINC000005850534 SCHEMBL534869 O=C1O/C(=C\2/C(=O)Oc3c2cccc3)/C(=C1c1ccccc1)O O=CO/C=C/C=O)Occ/5cccc6)))))))))/C=C5cccccc6)))))))O InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+ CGRCGRBHNKRILW-JQIJEIRASA-N CC1CC(C2C(C)CC3CCCCC32)CC1C1CCCCC1 OC1OC(C2C(O)OC3CCCCC32)CC1C1CCCCC1 O=C1OC(=C2C(=O)Oc3ccccc32)C=C1c1ccccc1 cC1=C(O)/C(=C2/ccOC2=O)OC1=O IMPPAT3_PHYID017804 CID_6052009 Derricin derricin CID_6052009 CHEMBL455982 CHEBI:137773 COc1ccc(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccccc1 COcccccc6CC=CC)C)))))O))C=O)/C=C/cccccc6 InChI=1S/C21H22O3/c1-15(2)9-11-18-20(24-3)14-12-17(21(18)23)19(22)13-10-16-7-5-4-6-8-16/h4-10,12-14,23H,11H2,1-3H3/b13-10+ HMGRVRIPKPTWTO-JLHYYAGUSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 cOC;CC=C(C)C;cO;c/C=C/C(c)=O IMPPAT3_PHYID017805 CID_5961410 Derricidin derricidin CID_5961410 CHEMBL450771 ZINC000013483573 SCHEMBL18265486 CC(=CCOc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1)C CC=CCOcccccc6)O))C=O)/C=C/cccccc6))))))))))))))))C InChI=1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3/b11-8+ DGUGLZYULGVSIZ-DHZHZOJOSA-N CC(CCC1CCCCC1)C1CCCCC1 OC(CCC1CCCCC1)C1CCCCC1 O=C(C=Cc1ccccc1)c1ccccc1 CC=C(C)C;cOC;cO;c/C=C/C(c)=O IMPPAT3_PHYID017806 CID_11100628 Desmodol desmodol CID_11100628 ZINC000013437160 Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O CccOCC)C)C=Cc6ccc%10O))c=O)cco6)cccccc6)O))O InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3 RYSJCVDFCLGDMM-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 cOC;cC=CC;cO;c=O;coc IMPPAT3_PHYID017807 CID_9911508 kaempferol 3-O-beta-L-glucopyranoside astragarin CID_9911508 CHEMBL1572115 CHEBI:75791 ZINC000036389504 MolPort-044-725-701 OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O OC[C@@H]O[C@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@H][C@@H][C@H]6O))O))O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1 JPUKWEQWGBDDQB-LQSBFMDOSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 CO;cO[C@H](C)OC;coc;c=O;cO IMPPAT3_PHYID017808 CID_102117208 9-Aristolen-1alpha-ol 9-aristolen-1α-ol CID_102117208 C[C@H]1CC[C@H](C2=CC[C@H]3[C@]([C@H]12)(C)C3(C)C)O C[C@H]CC[C@H]C=CC[C@H][C@][C@H]%106)C)C3C)C)))))))O InChI=1S/C15H24O/c1-9-5-7-11(16)10-6-8-12-14(2,3)15(12,4)13(9)10/h6,9,11-13,16H,5,7-8H2,1-4H3/t9-,11+,12+,13+,15-/m0/s1 ZPFFJIJBTBCRAA-VQUITAKWSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCCCC2C2CC2C1 CC=C(C)C;CO IMPPAT3_PHYID017809 CID_5352486 1,3,6-Heptatriene, 2,5,6-trimethyl- 2,5,6-trimethyl-heptα-1,3,6-triene CID_5352486 CC(=C)/C=C/C(C(=C)C)C CC=C)/C=C/CC=C)C))C InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3/b7-6+ PSZBPDGPFVFTSW-VOTSOKGWSA-N C=C(C)/C=C/C;C=C(C)C IMPPAT3_PHYID017810 CID_91749835 (-)-Kessane (–)-kessane CID_91749835 C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC2(C)OC1(C)C C[C@@H]CC[C@@H][C@@H]5C[C@@H]CC6C)OC5C)C InChI=1S/C14H24O/c1-9-5-6-12-11(9)7-10-8-14(12,4)15-13(10,2)3/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14?/m1/s1 WBHXSKHCVPVDDZ-WJVRHOARSA-N C1CC2CC3CCC(C3)C2C1 C1CC2CC3COC(C3)C2C1 C1CC2CC3COC(C3)C2C1 COC IMPPAT3_PHYID017811 CID_15570 2,5-Dihydrofuran 2,5-dihydrofuran CID_15570 CHEMBL117135 ZINC000001690282 HD0TIE091T SCHEMBL59324 MolPort-001-768-951 O1CC=CC1 OCC=CC5 InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 ARGCQEVBJHPOGB-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1=CCOC1 COC;CC=CC IMPPAT3_PHYID017812 CID_76883 2-Allyl-6-methylphenol 2-methyl-6-2-propeny1)-phenol CID_76883 ZINC000001690121 BGU079WOI3 SCHEMBL722558 MolPort-000-005-285 Cc1cccc(c1O)CC=C Ccccccc6O))CC=C InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3 WREVCRYZAWNLRZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cO IMPPAT3_PHYID017813 CID_74069754 Hydrate citronellol cytronellol hydrate CID_74069754 SCHEMBL17688817 OCCC(CCC=C(C)C)C.O OCCCCCC=CC)C)))))C.O InChI=1S/C10H20O.H2O/c1-9(2)5-4-6-10(3)7-8-11;/h5,10-11H,4,6-8H2,1-3H3;1H2 ZTCSAUQQZDQMKR-UHFFFAOYSA-N CO;O;CC=C(C)C IMPPAT3_PHYID017814 CID_572961 1-(2-Methylenecyclopropyl)cyclopentanol cyclopentanol 1-(methylenecyclopropyl)- CID_572961 C=C1CC1C1(O)CCCC1 C=CCC3CO)CCCC5 InChI=1S/C9H14O/c1-7-6-8(7)9(10)4-2-3-5-9/h8,10H,1-6H2 YIJFUFFHKLPQEG-UHFFFAOYSA-N CC1CC1C1CCCC1 CC1CC1C1CCCC1 C=C1CC1C1CCCC1 C=C1CC1;CO IMPPAT3_PHYID017815 CID_576409 3-Phenylpropyl cyclohexanecarboxylate cyclohexanecarboxylic acid 3-phenylpropyl ester CID_576409 O=C(C1CCCCC1)OCCCc1ccccc1 O=CCCCCCC6))))))OCCCcccccc6 InChI=1S/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2 HNNOWLIDJUXQBP-UHFFFAOYSA-N CC(CCCCC1CCCCC1)C1CCCCC1 OC(OCCCC1CCCCC1)C1CCCCC1 O=C(OCCCc1ccccc1)C1CCCCC1 COC(C)=O IMPPAT3_PHYID017816 CID_548879 Bicyclo[10.1.0]tridec-1-ene bicyclo[10,1,0]tridec-1-ene CID_548879 C1CCCCC=C2C(CCCC1)C2 CCCCCC=CCCCCC%12))))C3 InChI=1S/C13H22/c1-2-4-6-8-10-13-11-12(13)9-7-5-3-1/h9,13H,1-8,10-11H2 HBCJKSFKKMFQIA-UHFFFAOYSA-N C1CCCCCC2CC2CCCC1 C1CCCCCC2CC2CCCC1 C1=C2CC2CCCCCCCCC1 CC=C1CC1 IMPPAT3_PHYID017817 CID_88243 1-Ethyl-2-methylcyclopentene methyl ethyl cyclopentene CID_88243 ZINC000002575437 SCHEMBL914857 CCC1=C(C)CCC1 CCC=CC)CCC5 InChI=1S/C8H14/c1-3-8-6-4-5-7(8)2/h3-6H2,1-2H3 MMYZGQDXYZNAQW-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=C(C)C)C IMPPAT3_PHYID017818 CID_518777 Cyclohexene, 4-propyl- cyclohexene 4-propyl- CID_518777 SCHEMBL1525531 CCCC1CCC=CC1 CCCCCCC=CC6 InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h3-4,9H,2,5-8H2,1H3 KNEBOBXOCJOCIP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC IMPPAT3_PHYID017819 CID_136674 2-Methylnorbornane bicyclo[2,2,1]heptane 2-methyl- CID_136674 SCHEMBL429456 CC1CC2CC1CC2 CCCCCC5CC5 InChI=1S/C8H14/c1-6-4-7-2-3-8(6)5-7/h6-8H,2-5H2,1H3 KWSARSUDWPZTFF-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 IMPPAT3_PHYID017820 CID_5358327 (5E,7E)-dodeca-5,7-diene 5,7-dodecadiene, (e,z)- CID_5358327 CHEBI:165746 SCHEMBL2274578 CCCC/C=C/C=C/CCCC CCCC/C=C/C=C/CCCC InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h9-12H,3-8H2,1-2H3/b11-9+,12-10+ ZARLDNIZTZBEDV-WGDLNXRISA-N C/C=C/C=C/C IMPPAT3_PHYID017821 CID_20057 3-(2-Methylpropyl)-cyclohexene cyclohexene, 3-(2-methylpropyl)- CID_20057 CHEBI:88554 SCHEMBL1524643 CC(CC1CCCC=C1)C CCCCCCCC=C6)))))))C InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3 NVLNRIBMCIJLQD-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC IMPPAT3_PHYID017822 CID_16217514 (-)-Isosativene (-)-isosativene CID_16217514 ZINC000060290573 CC([C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C)C CC[C@@H]CC[C@][C@H][C@@H]6C[C@H]C5)C6=C))))))C)))))C InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13+,14+,15+/m0/s1 CGZBLYYTRIVVTD-ADSKKKOISA-N CC1C2CC3CCCC1C3C2 CC1C2CC3CCCC1C3C2 C=C1C2CC3CCCC1C3C2 C=C(C)C IMPPAT3_PHYID017823 CID_572956 1-(1,3-Dimethyl-3-cyclohexen-1-yl)ethanone ethanone 1-(1,3-dimethyl-3-cyclohexen-1-yl)- CID_572956 CC1=CCCC(C1)(C)C(=O)C CC=CCCCC6)C)C=O)C InChI=1S/C10H16O/c1-8-5-4-6-10(3,7-8)9(2)11/h5H,4,6-7H2,1-3H3 NGMHFVSDLMVOLY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC(C)=O;CC=C(C)C IMPPAT3_PHYID017824 CID_137847 Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)- ethanone 1-(2-methyl-1-cyclopenten-1-yl)- CID_137847 CHEBI:88406 SCHEMBL1785405 CC1=C(CCC1)C(=O)C CC=CCCC5)))C=O)C InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3 HDURLXYBKGWETC-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)C(=C(C)C)C IMPPAT3_PHYID017825 CID_573534 3-Cyclohexen-1-one, 2-isopropyl-5-methyl- 3-cyclohexen-1-one 2-isopropyl-5-methyl- CID_573534 CC1C=CC(C(=O)C1)C(C)C CCC=CCC=O)C6))CC)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-5,7-9H,6H2,1-3H3 GPUOMCZFJZZLJT-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CC=CCC1 CC=CC;CC(=O)C IMPPAT3_PHYID017826 CID_107235 2,3-Dimethyl-3-hexanol 3-hexanol 2,3-dimethyl- CID_107235 SCHEMBL3114618 CCCC(C(C)C)(O)C CCCCCC)C))O)C InChI=1S/C8H18O/c1-5-6-8(4,9)7(2)3/h7,9H,5-6H2,1-4H3 CGWJMIUMPDDHQC-UHFFFAOYSA-N CO IMPPAT3_PHYID017827 CID_5357388 2-Nonenoic acid, methyl ester 2-nonenoic acid methyl ester CID_5357388 ZINC000086047315 57Q0AER45Q SCHEMBL3508416 CCCCCC/C=C\C(=O)OC CCCCCC/C=C\C=O)OC InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8- ZWNPUELCBZVMDA-HJWRWDBZSA-N C/C=C\C(=O)OC IMPPAT3_PHYID017828 CID_539416 1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol 1-cyclohexyl-1-(2-methylenecyclohexyl)ethanol CID_539416 C=C1CCCCC1C(C1CCCCC1)(O)C C=CCCCCC6CCCCCCC6))))))O)C InChI=1S/C15H26O/c1-12-8-6-7-11-14(12)15(2,16)13-9-4-3-5-10-13/h13-14,16H,1,3-11H2,2H3 KECDUJWBWIDGET-UHFFFAOYSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1CC1CCCCC1 C=C1CCCCC1CC1CCCCC1 C=C(C)C;CO IMPPAT3_PHYID017829 CID_557320 Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester cyclopentanecarboxylic acid 3-methylene-1,7,7-trimethylbicyclo[2,2,1]hept-2-yl ester CID_557320 C=C1CCC(C1)C(=O)OC1CC2C(C1(C)CC2)(C)C C=CCCCC5)C=O)OCCCCC5C)CC5)))C)C InChI=1S/C17H26O2/c1-11-5-6-12(9-11)15(18)19-14-10-13-7-8-17(14,4)16(13,2)3/h12-14H,1,5-10H2,2-4H3 SWUDFTFZJZYYDY-UHFFFAOYSA-N CC1CCC(C(C)CC2CC3CCC2C3)C1 CC1CCC(C(O)OC2CC3CCC2C3)C1 C=C1CCC(C(=O)OC2CC3CCC2C3)C1 C=C(C)C;COC(C)=O IMPPAT3_PHYID017830 CID_93344 Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)- phenol 2,4-bis(1,1-dimethylethyl)- CID_93344 CHEMBL480258 SCHEMBL11087878 CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1ccccc1 CCcccccc6O))CC)C)C))))CC)C)C)))))cccccc6 InChI=1S/C22H30O/c1-15(16-11-9-8-10-12-16)18-13-17(21(2,3)4)14-19(20(18)23)22(5,6)7/h8-15,23H,1-7H3 XOVCWYXPFJNQLU-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 cO IMPPAT3_PHYID017831 CID_579157 1-Cyclohexene-1-butanal, alpha,2,6,6-tetramethyl- 1-cyclohexene-1-butanal α-2,6,6-tetramethyl- CID_579157 55RV8VAL82 SCHEMBL454132 O=CC(CCC1=C(C)CCCC1(C)C)C O=CCCCC=CC)CCCC6C)C)))))))))C InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10-11H,5-9H2,1-4H3 MXNVWZZDDFIWHW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC(=C(C)C)C IMPPAT3_PHYID017832 CID_137419 Methyl 2,6-dimethoxybenzoate benzoic acid 2,6-dimethoxy-methyl ester CID_137419 CHEMBL2252254 ZINC000000401416 SCHEMBL2095636 MolPort-003-934-000 COC(=O)c1c(OC)cccc1OC COC=O)ccOC))cccc6OC InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3 XLXVNKPXOIYLLE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC;cOC IMPPAT3_PHYID017833 CID_18118 1-(Cyclohex-1-en-1-yl)piperidine n-(1-cyclohexen-1-yl)piperidine CID_18118 ZINC000002033107 SCHEMBL497507 MolPort-003-910-419 C1CCN(CC1)C1=CCCCC1 CCCNCC6))C=CCCCC6 InChI=1S/C11H19N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h7H,1-6,8-10H2 KPVMGWQGPJULFL-UHFFFAOYSA-N C1CCC(C2CCCCC2)CC1 C1CCC(N2CCCCC2)CC1 C1=C(N2CCCCC2)CCCC1 CC=C(N(C)C)C IMPPAT3_PHYID017834 CID_557178 2,6-Dimethylbicyclo[3.2.1]octane 2,6-dimethylbicyclo[3,2,1]octane CID_557178 CC1CCC2CC1CC2C CCCCCCC6CC5C InChI=1S/C10H18/c1-7-3-4-9-6-10(7)5-8(9)2/h7-10H,3-6H2,1-2H3 DRLUAQMFPMRPMU-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)C2 C1CC2CCC(C1)C2 IMPPAT3_PHYID017835 CID_17780 2,6-Dimethylcyclohexanone 2,6-dimethyl cyclohexanone CID_17780 SCHEMBL83778 MolPort-003-925-748 O=C1C(C)CCCC1C O=CCC)CCCC6C InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3 AILVYPLQKCQNJC-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 CC(=O)C IMPPAT3_PHYID017836 CID_23305 2-Methylindoline 2-methyl-2,3-dihydroindole CID_23305 CHEBI:166548 5GAL2SM4VV SCHEMBL33268 MolPort-000-004-732 CC1Cc2c(N1)cccc2 CCCccN5)cccc6 InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3 QRWRJDVVXAXGBT-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2NCCC2C1 c1ccc2c(c1)CCN2 cNC IMPPAT3_PHYID017837 CID_521333 2,3,4,5-Tetramethylhexa-1,4-diene 1,4-hexadiene-2,3,4,5 tetramethyl CID_521333 CC(=C(C(C(=C)C)C)C)C CC=CCC=C)C))C))C))C InChI=1S/C10H18/c1-7(2)9(5)10(6)8(3)4/h9H,1H2,2-6H3 ZPYYCZZBNXDIMQ-UHFFFAOYSA-N CC(C)=C(C)C;C=C(C)C IMPPAT3_PHYID017838 CID_15593948 p-Menth-2-en-8-ol p-menth-2-en-8-ol CID_15593948 SCHEMBL9534440 MolPort-047-637-191 CC1CCC(C=C1)C(O)(C)C CCCCCC=C6))CO)C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,8-9,11H,5,7H2,1-3H3 JQHCVOGXBCGGSQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=CC IMPPAT3_PHYID017839 CID_23178 Hept-5-en-2-one hept-5-en-2-one CID_23178 CC=CCCC(=O)C CC=CCCC=O)C InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h3-4H,5-6H2,1-2H3 RTYRONIMTRDBLT-UHFFFAOYSA-N CC=CC;CC(C)=O IMPPAT3_PHYID017840 CID_19803 Hepta-3,5-dien-2-one hepta-3,5-dien-2-one CID_19803 CC=CC=CC(=O)C CC=CC=CC=O)C InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3 SWGLACWOVFCDQS-UHFFFAOYSA-N CC=CC=CC(C)=O IMPPAT3_PHYID017841 CID_57193976 1,5,7-Octatrien-3-ol octa-1,5,7-trien-3-ol CID_57193976 C=CC=CCC(C=C)O C=CC=CCCC=C))O InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h3-6,8-9H,1-2,7H2 VDZVLUMVRXPKNF-UHFFFAOYSA-N C=CC=CC;C=CC;CO IMPPAT3_PHYID017842 CID_23659164 6-Hexylsalicylic acid 6-hexyl salicylic acid CID_23659164 SCHEMBL4248799 CCCCCCc1cccc(c1C(=O)O)O CCCCCCcccccc6C=O)O)))O InChI=1S/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(14)12(10)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16) XXWAOOWYHQQGJJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)O;cO IMPPAT3_PHYID017843 CID_38756 4-Methylhexanal 4-methylhexanal CID_38756 SCHEMBL261739 CC(CC)CCC=O CCCC))CCC=O InChI=1S/C7H14O/c1-3-7(2)5-4-6-8/h6-7H,3-5H2,1-2H3 GIGNTOMJQYNUNL-UHFFFAOYSA-N CC=O IMPPAT3_PHYID017844 CID_91747151 Elema-1,11-dien-15-al elema-1,11-dien-15-al CID_91747151 O=CC([C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(=C)C)C O=CC[C@@H]C[C@@H]CC[C@@]6C)C=C)))))C=C)C)))))C InChI=1S/C15H24O/c1-6-15(5)8-7-13(11(2)3)9-14(15)12(4)10-16/h6,10,12-14H,1-2,7-9H2,3-5H3/t12?,13-,14+,15-/m1/s1 DFDSCTULEHLJOC-JALIKCBVSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CC=O;C=CC;C=C(C)C IMPPAT3_PHYID017845 CID_21458 2-Pentenal, 4-methyl- 4-methyl-pent-2-enal CID_21458 SCHEMBL258950 O=CC=CC(C)C O=CC=CCC)C InChI=1S/C6H10O/c1-6(2)4-3-5-7/h3-6H,1-2H3 RIWPMNBTULNXOH-UHFFFAOYSA-N CC=CC=O IMPPAT3_PHYID017846 CID_118745 2-Propylhept-2-enal 2-propyl-hept-2-enal CID_118745 SCHEMBL381857 CCCCC=C(CCC)C=O CCCCC=CCCC)))C=O InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3 GADNZGQWPNTMCH-UHFFFAOYSA-N CC=C(C)C=O IMPPAT3_PHYID017847 CID_3134 6-Dimethylaminopurine n,n-dimethyl-(1h)-purin-6-amine CID_3134 CHEMBL407391 CHEBI:60281 ZINC000013516321 649SA4S2CV SCHEMBL152593 MolPort-003-984-182 CN(c1ncnc2c1[nH]cn2)C CNcncncc6[nH]cn5)))))))))C InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) BVIAOQMSVZHOJM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1NCC2NCNC2N1 c1ncc2[nH]cnc2n1 cN(C)C;cnc;c[nH]c IMPPAT3_PHYID017848 CID_549973 2-Methyl-2-undecene 2-methyl-undec-2-ene CID_549973 ZINC000100993466 SCHEMBL83372 CCCCCCCCC=C(C)C CCCCCCCCC=CC)C InChI=1S/C12H24/c1-4-5-6-7-8-9-10-11-12(2)3/h11H,4-10H2,1-3H3 SMDXUIYTBVHJNX-UHFFFAOYSA-N CC=C(C)C IMPPAT3_PHYID017849 CID_73726 1,1-Diphenylpropane 1,1-diphenylpropane CID_73726 ZINC000002004059 SCHEMBL54346 CCC(c1ccccc1)c1ccccc1 CCCcccccc6))))))cccccc6 InChI=1S/C15H16/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3 BUZMJVBOGDBMGI-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 IMPPAT3_PHYID017850 CID_8168 N,N-Dimethyldodecylamine n,n-dimethyl-dodecylamine CID_8168 CHEMBL109737 ZINC000001687260 6V2OM30I1Z SCHEMBL107058 MolPort-003-929-206 CCCCCCCCCCCCN(C)C CCCCCCCCCCCCNC)C InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 YWFWDNVOPHGWMX-UHFFFAOYSA-N CN(C)C IMPPAT3_PHYID017851 CID_545801 2,2-Dimethyltetradecane 2,2-dimethyl tetradecane CID_545801 SCHEMBL912577 CCCCCCCCCCCCC(C)(C)C CCCCCCCCCCCCCC)C)C InChI=1S/C16H34/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3 VCAMXEBNASZVEZ-UHFFFAOYSA-N IMPPAT3_PHYID017852 CID_17386 Pentadecylamine pentadecylamine CID_17386 CHEMBL2036099 CHEBI:87551 ZINC000060138514 2F7N79M9VH SCHEMBL37085 CCCCCCCCCCCCCCCN CCCCCCCCCCCCCCCN InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 JPZYXGPCHFZBHO-UHFFFAOYSA-N CN IMPPAT3_PHYID017853 CID_79554 Benzyl heptanoate benzyl heptanoate CID_79554 ZINC000001848569 SCHEMBL2457043 CCCCCCC(=O)OCc1ccccc1 CCCCCCC=O)OCcccccc6 InChI=1S/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 UEDDAJQIHUEZCJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID017854 CID_80960 Benzyl nonanoate benzyl nonanoate CID_80960 ZINC000002564120 7MCG3KKQ5N SCHEMBL3836540 CCCCCCCCC(=O)OCc1ccccc1 CCCCCCCCC=O)OCcccccc6 InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 KVIQEJMWUXBBQJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC(C)=O IMPPAT3_PHYID017855 CID_8035 2,5-Hexanedione 2,5-hexanedione CID_8035 CHEMBL1564795 CHEBI:85014 ZINC000001683671 C0Z8884J3P SCHEMBL10001 MolPort-000-871-964 CC(=O)CCC(=O)C CC=O)CCC=O)C InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 OJVAMHKKJGICOG-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID017856 CID_552108 3-(1-Ethoxyethoxy)-1-butanol 3-(1-ethoxy-ethoxy)-butan-1-ol CID_552108 SCHEMBL9483262 OCCC(OC(OCC)C)C OCCCOCOCC)))C)))C InChI=1S/C8H18O3/c1-4-10-8(3)11-7(2)5-6-9/h7-9H,4-6H2,1-3H3 KLNWFGIJLHRAIC-UHFFFAOYSA-N CO;COC(C)OC IMPPAT3_PHYID017857 CID_22172 Methoxyacetone 1-methoxy-2-propanone CID_22172 ZINC000002534745 ZHQ6G2H7L3 SCHEMBL50169 MolPort-001-785-687 COCC(=O)C COCC=O)C InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 CUZLJOLBIRPEFB-UHFFFAOYSA-N COC;CC(C)=O IMPPAT3_PHYID017858 CID_6427495 (E)-beta-Santalyl acetate (e)-β-santalol acetate CID_6427495 ZINC000033838280 CC(=O)OC/C(=C/CC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)/C CC=O)OC/C=C/CC[C@@]C)[C@@H]CC[C@H]C6=C))C5)))))))))/C InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16+,17+/m0/s1 RCFGRZLLBGMERD-FBBRUODGSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 COC(C)=O;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID017859 CID_24114 Butyl butyryllactate butyl butyryl lactate CID_24114 CHEBI:168668 OCR0ONT89C SCHEMBL891453 MolPort-003-910-115 CCCCOC(=O)C(OC(=O)CCC)C CCCCOC=O)COC=O)CCC)))))C InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 NORZZKKLCYMBBF-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017860 CID_91748774 8,13-Epoxy-15,16-dinorlabd-12-ene 8,13-epoxy-15,16-dinorlabd-12-ene CID_91748774 CC1=CCC2C(O1)CCC1[C@]2(C)CCCC1(C)C CC=CCCCO6)CCC[C@]6C)CCCC6C)C InChI=1S/C17H28O/c1-12-6-7-13-14(18-12)8-9-15-16(2,3)10-5-11-17(13,15)4/h6,13-15H,5,7-11H2,1-4H3/t13?,14?,15?,17-/m1/s1 WZENFBKOQYBKCE-ACSWQBRGSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1OCCCC12 C1=COC2CCC3CCCCC3C2C1 CC=C(C)OC IMPPAT3_PHYID017861 CID_69823 1-Tetradecyne 1-tetradecyne CID_69823 ZINC000002560574 SCHEMBL514223 MolPort-003-939-508 CCCCCCCCCCCCC#C CCCCCCCCCCCCC#C InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1H,4-14H2,2H3 DZEFNRWGWQDGTR-UHFFFAOYSA-N C#CC IMPPAT3_PHYID017862 CID_111509 4-Hydroxy-2-butanone 4-hydroxy-2-butanone CID_111509 CHEBI:41268 ZINC000001672523 TCM0BJ44MF SCHEMBL40380 MolPort-001-791-932 CC(=O)CCO CC=O)CCO InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 LVSQXDHWDCMMRJ-UHFFFAOYSA-N CC(C)=O;CO IMPPAT3_PHYID017863 CID_6918840 Rebaudioside A rebaudioside a CID_6918840 CHEBI:145012 ZINC000242498440 B3FUD0528F SCHEMBL19769999 MolPort-023-220-755 OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O OC[C@H]O[C@@H]O[C@@]CC[C@@H][C@@]C6)CC7=C)))CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 HELXLJCILKEWJH-NCGAPWICSA-N CC(CC1CCCCC1)C1CCCC2C1CCC13CC(C)C(CC4CCCC(CC5CCCCC5)C4CC4CCCCC4)(CCC21)C3 CC1CC23CCC4C(C(O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3 C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3 CO;CO[C@@H](C)OC;C=C(C)C;CO[C@@H](OC(C)=O)C IMPPAT3_PHYID017864 CID_5363233 3-Decen-2-one 3-decen-2-one CID_5363233 CHEMBL206566 ZINC000001850723 Z22804BQXD SCHEMBL120780 MolPort-003-960-010 CCCCCC/C=C/C(=O)C CCCCCC/C=C/C=O)C InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ JRPDANVNRUIUAB-CMDGGOBGSA-N C/C=C/C(C)=O IMPPAT3_PHYID017865 CID_91749963 8,9-Dehydrothymyl 2-methylbutyrate 8,9-dehydrothymyl-2-methylbutyrate CID_91749963 CCC(C(=O)Oc1cc(C)ccc1C(=C)C)C CCCC=O)OcccC)ccc6C=C)C))))))))))C InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-9,12H,2,6H2,1,3-5H3 RYPOODIIYISZHI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;cC(=C)C IMPPAT3_PHYID017866 CID_7149 1-Phenyl-1,2-ethanediol 1-phenylethane-1,2-diol|styrene glycol CID_7149 CHEMBL3188703 2ZAC511UK8 SCHEMBL24750 MolPort-001-787-166 OCC(c1ccccc1)O OCCcccccc6))))))O InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2 PWMWNFMRSKOCEY-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID017867 CID_28681 Diospyrol diospyrol CID_28681 GR0O6J59FD SCHEMBL18068457 Cc1cc(O)c2c(c1)ccc(c2O)c1ccc2c(c1O)c(O)cc(c2)C CcccO)ccc6)cccc6O))cccccc6O))cO)ccc6)C InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3 ATGBDIJBTXFUFY-UHFFFAOYSA-N C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 cO IMPPAT3_PHYID017868 CID_6475455 Nesodine nesodine CID_6475455 CHEMBL498096 COc1c(OC)ccc2c1-c1cc(/C=C\C(=O)O[C@@H]3C[C@@H]2C2CCCC[C@H]2C3)ccc1O COccOC))cccc6-ccc/C=C\C=O)O[C@@H]C[C@@H]%12CCCCC[C@H]6C%10))))))))))))))ccc6O InChI=1S/C27H30O5/c1-30-24-11-9-20-21-15-18(14-17-5-3-4-6-19(17)21)32-25(29)12-8-16-7-10-23(28)22(13-16)26(20)27(24)31-2/h7-13,17-19,21,28H,3-6,14-15H2,1-2H3/b12-8-/t17-,18-,19?,21+/m0/s1 FICKEVYMKDEOLD-CNQZXMBOSA-N CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCC32)O1 O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCC32)O1 cOC;c/C=C\C(=O)OC;cO IMPPAT3_PHYID017869 CID_6436825 Lyfoline lyfoline CID_6436825 CHEMBL1172804 ZINC000005371568 COc1cc2-c3cc(/C=C\C(=O)O[C@@H]4C[C@@H](c2cc1O)N1CCCC[C@@H]1C4)ccc3O COccc-ccc/C=C\C=O)O[C@@H]C[C@@H]c%12cc%16O))))NCCCC[C@@H]6C%10))))))))))))))ccc6O InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-/t16-,17+,21+/m1/s1 CDTGNBVPXHNHGE-RDOPERODSA-N CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 cOC;c/C=C\C(=O)OC;cO;CN(C)C IMPPAT3_PHYID017870 CID_5315204 Vertine vertine CID_5315204 CHEMBL1173218 CHEBI:3929 ZINC000005371559 OR77C8W8TA SCHEMBL1119034 MolPort-046-856-592 COc1cc2-c3cc(/C=C\C(=O)O[C@@H]4C[C@@H](c2cc1OC)N1CCCC[C@@H]1C4)ccc3O COccc-ccc/C=C\C=O)O[C@@H]C[C@@H]c%12cc%16OC)))))NCCCC[C@@H]6C%10))))))))))))))ccc6O InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1 WCZWUYYJZVBKDZ-VMSBZHFZSA-N CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 cOC;c/C=C\C(=O)OC;CN(C)C;cO IMPPAT3_PHYID017871 CID_101967127 Acerotin acerotin CID_101967127 CCC(/C=C/C=C/C(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)C(=O)O)C CCC/C=C/C=C/C=O)O[C@H][C@H]OC=O)C)))[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C))))C=O)O)))))))))))C InChI=1S/C41H62O7/c1-11-25(2)14-12-13-15-32(44)48-33-34(47-26(3)42)41(35(45)46)23-22-39(9)27(28(41)24-36(33,4)5)16-17-30-38(8)20-19-31(43)37(6,7)29(38)18-21-40(30,39)10/h12-16,25,28-31,33-34,43H,11,17-24H2,1-10H3,(H,45,46)/b14-12+,15-13+/t25?,28-,29-,30+,31-,33-,34-,38-,39+,40+,41-/m0/s1 ALAHCCNBNLEPFO-FYUBKEQJSA-N C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 C/C=C/C=C/C(=O)OC;CO;CC(=O)OC;CC(=O)O;CC=C(C)C IMPPAT3_PHYID017872 CID_5318090 Hovenine A hovenine a CID_5318090 CHEBI:175780 CCC(C(C(=O)NC1C(=O)NC(CC(C)C)C(=O)N/C=C\c2ccc(OC1C(C)C)cc2)NC)C CCCCC=O)NCC=O)NCCCC)C)))C=O)N/C=C\ccccOC%14CC)C))))cc6))))))))))))))))NC)))C InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13- ARFZEJYVBXGWDN-YPKPFQOOSA-N CC1CCCC2CCC(CCCC(C)CC1)CC2 OC1CCOC2CCC(CCNC(O)CN1)CC2 O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 CNC;CNC(C)=O;CNC(=O)C;c/C=C\NC(=O)C;cOC IMPPAT3_PHYID017873 CID_131751658 Gadopentetate Dimeglumine hovenoside g CID_131751658 OCC1OC(OC2C(O)COC(C2OC2OCC(C(C2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(O)CC(O2)C=C(C)C)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O OCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3 QVKNFOCNXKZPMO-UHFFFAOYSA-N C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 CO;COC(OC)C;COC(C)OC;COC(C)(C)OC;CC=C(C)C IMPPAT3_PHYID017874 CID_131751860 Hovenoside D hovenoside d CID_131751860 OCC1OC(OCC2OC(OC3C(O)COC(C3OC3OCC(C(C3O)O)O)OC3CCC4(C(C3(C)C)CCC3(C4CCC4C53COC3(C5)C4C(C)(O)CC(O3)C=C(C)C)C)C)C(C(C2O)O)OC2OCC(C(C2O)O)O)C(C(C1O)O)O OCCOCOCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))CCC6O))O))O InChI=1S/C57H92O26/c1-23(2)14-24-15-55(7,71)46-25-8-9-32-53(5)12-11-33(52(3,4)31(53)10-13-54(32,6)56(25)21-57(46,83-24)76-22-56)79-50-45(82-49-41(69)35(63)27(60)18-73-49)43(28(61)19-74-50)80-51-44(81-48-40(68)34(62)26(59)17-72-48)39(67)37(65)30(78-51)20-75-47-42(70)38(66)36(64)29(16-58)77-47/h14,24-51,58-71H,8-13,15-22H2,1-7H3 UOTFAVQIRLMJFF-UHFFFAOYSA-N C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 CO;COC(OC)C;COC(C)OC;COC(C)(C)OC;CC=C(C)C IMPPAT3_PHYID017875 CID_131751657 Hovenoside I hovenoside i CID_131751657 OCC1OC(OC2C(O)COC(C2OC2OCC(C(C2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(O)CC(O2)C=C(C)C)C)C)C(C(C1O)O)O OCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))O InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3 DZAMLDNPMAQVFR-UHFFFAOYSA-N C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 CO;COC(OC)C;COC(C)OC;COC(C)(C)OC;CC=C(C)C IMPPAT3_PHYID017876 CID_5702609 (S)-2-trans-abscisic acid 2-trans-abscisic acid CID_5702609 CHEBI:18743 ZINC000000404472 SCHEMBL3107122 MolPort-005-944-466 OC(=O)/C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C OC=O)/C=C/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))\C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 JLIDBLDQVAYHNE-IBPUIESWSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(/C=C/C)=C\C(=O)O;CO;CC(=O)C=C(C)C IMPPAT3_PHYID017877 CID_12309470 (2S,3R)-Astilbin; NSC 245342 dihydrokaempferol 3-rhamnoside CID_12309470 SCHEMBL13360568 Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1OC1OC(C)C(C(C1O)O)O)O Occcccc6))COcccO)ccc6C=O)C%10OCOCC)CCC6O))O))O)))))))))O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3 VQUPQWGKORWZII-UHFFFAOYSA-N CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 cO;cOC;cC(=O)C;COC(C)OC;CO IMPPAT3_PHYID017878 CID_6488 Carbromal diacid CID_6488 CHEMBL1697828 CHEBI:134961 ZINC000000001093 0Y299JY9V3 SCHEMBL261 CCC(C(=O)NC(=O)N)(CC)Br CCCC=O)NC=O)N))))CC))Br InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12) OPNPQXLQERQBBV-UHFFFAOYSA-N CC(=O)NC(N)=O;CBr IMPPAT3_PHYID017879 CID_441838 Adonitoxin adonitoxin CID_441838 CHEBI:28930 ZINC000008234191 HQ20654884 SCHEMBL869435 O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O O=C[C@]CC[C@@H]C[C@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1 ARANEVHRNOGYRH-BBNLJEPRSA-N CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 CC=O;CO;CC1=CC(=O)OC1;CO[C@@H](C)OC IMPPAT3_PHYID017880 CID_15160196 p-Coumaroyl-d-alanine p-coumaroyl-d-alanine CID_15160196 SCHEMBL1559044 O=C(N[C@@H](C(=O)O)C)/C=C/c1ccc(cc1)O O=CN[C@@H]C=O)O))C)))/C=C/cccccc6))O InChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-4-9-2-5-10(14)6-3-9/h2-8,14H,1H3,(H,13,15)(H,16,17)/b7-4+/t8-/m1/s1 MGHQKUMJBPRMPS-RXLGXGPVSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)NC;CC(=O)O;cO IMPPAT3_PHYID017881 CID_65545544 p-Coumaroyl-d-valine p-coumaroyl-d-valine CID_65545544 O=C(N[C@@H](C(=O)O)C(C)C)/C=C/c1ccc(cc1)O O=CN[C@@H]C=O)O))CC)C))))/C=C/cccccc6))O InChI=1S/C14H17NO4/c1-9(2)13(14(18)19)15-12(17)8-5-10-3-6-11(16)7-4-10/h3-9,13,16H,1-2H3,(H,15,17)(H,18,19)/b8-5+/t13-/m1/s1 ZDCZKMDJFIPYLQ-OQHXTRMZSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)NC;CC(=O)O;cO IMPPAT3_PHYID017882 CID_80749860 p-Coumaroyl-d-serine p-coumaroyl-d-serine CID_80749860 OC[C@H](C(=O)O)NC(=O)/C=C/c1ccc(cc1)O OC[C@H]C=O)O))NC=O)/C=C/cccccc6))O InChI=1S/C12H13NO5/c14-7-10(12(17)18)13-11(16)6-3-8-1-4-9(15)5-2-8/h1-6,10,14-15H,7H2,(H,13,16)(H,17,18)/b6-3+/t10-/m1/s1 RIQRNDMKMCKBBF-QLCVYAKKSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO;CC(=O)O;c/C=C/C(=O)NC;cO IMPPAT3_PHYID017883 CID_129825864 p-Coumaroyl-d-threonine p-coumaroyl-d-threonine CID_129825864 O=C(N[C@@H](C(=O)O)[C@@H](O)C)/C=C/c1ccc(cc1)O O=CN[C@@H]C=O)O))[C@@H]O)C))))/C=C/cccccc6))O InChI=1S/C13H15NO5/c1-8(15)12(13(18)19)14-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12,15-16H,1H3,(H,14,17)(H,18,19)/b7-4+/t8-,12+/m0/s1 SISUPOZBRIEIDM-OJOOJGPYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c/C=C/C(=O)NC;CC(=O)O;CO;cO IMPPAT3_PHYID017884 CID_284998 Oxopurpureine oxopurpureine CID_284998 CHEMBL456295 COc1cc2-c3c(OC)c(OC)c(c4c3c(C(=O)c2cc1OC)ncc4)OC COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OC))))))ncc6))))))OC InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3 AZTLZBDEFBJZQG-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2CCCC3CCNC1C32 O=C1c2ccccc2-c2cccc3ccnc1c23 cOC;cC(=O)c;cnc IMPPAT3_PHYID017885 CID_97662 Oxoglaucine oxoglaucine CID_97662 CHEMBL470881 ZINC000001726300 SCHEMBL11452708 MolPort-004-955-367 COc1cc2-c3c(OC)c(OC)cc4c3c(C(=O)c2cc1OC)ncc4 COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OC))))))ncc6 InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 ZYKCETVKVRJFGD-UHFFFAOYSA-N CC1C2CCCCC2C2CCCC3CCCC1C32 OC1C2CCCCC2C2CCCC3CCNC1C32 O=C1c2ccccc2-c2cccc3ccnc1c23 cOC;cC(=O)c;cnc IMPPAT3_PHYID017886 CID_353378 Cumanin cumanin|Cumanin CID_353378 CHEBI:173423 C[C@H]1CC2OC(=O)C(=C)C2C[C@]2(C1C[C@@H]([C@@H]2O)O)C C[C@H]CCOC=O)C=C)C5C[C@]C%10C[C@@H][C@@H]5O))O))))C InChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9?,10?,11-,12?,13-,15-/m0/s1 ZFCRHGITKWEXDY-RKKSEIHCSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 C=C1CCOC1=O;CO IMPPAT3_PHYID017887 CID_101699604 Cumanin diacetate cumanin diacetate|Cumanin diacetate CID_101699604 ZINC000238750449 CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C CC=O)O[C@H][C@@H]OC=O)C)))C[C@@H][C@]5C)C[C@H][C@@H]C[C@@H]7C)))OC=O)C5=C InChI=1S/C19H26O6/c1-9-6-15-13(10(2)18(22)25-15)8-19(5)14(9)7-16(23-11(3)20)17(19)24-12(4)21/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13+,14-,15+,16-,17-,19-/m0/s1 ARVHQOSAYASGDI-WRJSAZTJSA-N CC1CC2CCC3CCCC3CC2C1C CC1C(O)OC2CCC3CCCC3CC21 C=C1C(=O)OC2CCC3CCCC3CC12 CC(=O)OC;C=C1CCOC1=O IMPPAT3_PHYID017888 CID_75368818 Ambrosic acid ambrosic acid CID_75368818 CHEMBL4473325 ZINC000095909427 MolPort-027-853-726 OC(=O)C(=C)[C@H]1C[C@]2(C)C(=O)CC[C@@]32O[C@H]1C[C@@H]3C OC=O)C=C)[C@H]C[C@]C)C=O)CC[C@]5O[C@H]9C[C@@H]5C InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1 ZONXEWIGPLHXNT-ULEBWITMSA-N CC1CCC23CCC(CCC12)C3 OC1CCC23CCC(CCC12)O3 O=C1CCC23CCC(CCC12)O3 C=C(C)C(=O)O;CC(=O)C;COC IMPPAT3_PHYID017889 CID_5281424 Artemisiifolin artemisiifolin CID_5281424 CHEBI:2851 OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C OC/C=C\[C@@H]O)[C@H][C@H]C/C=C/CC\%10)))/C)))OC=O)C5=C InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1 WMFCEEAYDCXJCA-MRPJSKIDSA-N CC1CC2CCCCCCCCC2C1C CC1C(O)OC2CCCCCCCCC21 C=C1C(=O)OC2CC=CCCC=CCC12 CO;C/C(=C\C)C;C/C=C(\C)C;C=C1CCOC1=O IMPPAT3_PHYID017890 CID_15559771 Isabelin isabelin CID_15559771 ZINC000238777653 C/C/1=C/CCC2=C[C@H]([C@H]3[C@H](C1)OC(=O)C3=C)OC2=O C/C=C/CCC=C[C@H][C@H][C@H]C\%10)OC=O)C5=C))))))OC5=O InChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h4,7,11-13H,2-3,5-6H2,1H3/b8-4-/t11-,12+,13+/m0/s1 VCMZMMIHEOEXSR-YIKYYIFRSA-N CC1CC2CC1CCCCCC1CC(C)C(C)C12 CC1C(O)OC2CCCCCC3CC(OC3O)C21 C=C1C(=O)OC2CC=CCCC3=CC(OC3=O)C12 C/C=C(/C)C;CC1=CCOC1=O;C=C1CCOC1=O IMPPAT3_PHYID017891 CID_5320768 Psilostachyin B psilostachyin b CID_5320768 ZINC000004962895 MolPort-001-741-130 O=C1CCC2=C(C)CC[C@@H]3[C@H]([C@@]2(O1)C)OC(=O)C3=C O=CCCC=CC)CC[C@@H][C@H][C@@]7O%11)C))OC=O)C5=C InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1 IOGFBFUSBVLQMS-PSOPSSQASA-N CC1CCC2CCCC3C(C)C(C)CC3C2C1 CC1C(O)OC2C1CCCC1CCC(O)OC12 C=C1C(=O)OC2C1CCC=C1CCC(=O)OC12 CC(=O)OC;CC(=C(C)C)C;C=C1CCOC1=O IMPPAT3_PHYID017892 CID_20563475 Isobutylmalic acid Isobutylmalic acid CID_20563475 CC(CC(C(=O)O)(CC(=O)O)O)C CCCCC=O)O))CC=O)O)))O)))C InChI=1S/C8H14O5/c1-5(2)3-8(13,7(11)12)4-6(9)10/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12) AOJRRQNPQBDATA-UHFFFAOYSA-N CC(=O)O;CO IMPPAT3_PHYID017893 CID_101042498 Beta-d-glucopyranoside, 4-[[[(2r)-2-[(s)-carboxyhydroxymethyl]-2-(beta-d-glucopyranosyloxy)-4-methyl-1-oxopentyl]oxy]methyl]phenyl beta-D-Glucopyranoside, 4-[[[(2R)-2-[(S)-carboxyhydroxymethyl]-2-(beta-D-glucopyranosyloxy)-4-methyl-1-oxopentyl]oxy]methyl]phenyl CID_101042498 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@@]([C@@H](C(=O)O)O)(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)[C@@][C@@H]C=O)O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H40O17/c1-11(2)7-27(22(36)23(37)38,44-25-21(35)19(33)17(31)15(9-29)43-25)26(39)40-10-12-3-5-13(6-4-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h3-6,11,14-22,24-25,28-36H,7-10H2,1-2H3,(H,37,38)/t14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,27-/m1/s1 WBSSVHBTDKPYQF-KRABCRPJSA-N CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)CC1 OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1 O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O;CC(=O)O;CO[C@@H](C)OC IMPPAT3_PHYID017894 CID_85170279 2-(2-Methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid 2-(2-Methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid CID_85170279 OCC1OC(OC(C(=O)O)(CC(=O)O)CC(C)C)C(C(C1O)O)O OCCOCOCC=O)O))CC=O)O)))CCC)C)))))CCC6O))O))O InChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22) RLSITCAUHUNHRO-UHFFFAOYSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;COC(OC)C;CC(=O)O IMPPAT3_PHYID017895 CID_101042497 2-[(4-Hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol 2-[(4-Hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol CID_101042497 OC1COC(C(C1O)O)(O)Cc1ccc(cc1)O OCCOCCC6O))O))O)Ccccccc6))O InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2 GRBCBNKTEOKAFL-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCO2)CC1 c1ccc(CC2CCCCO2)cc1 CO;COC(C)(O)C;cO IMPPAT3_PHYID017896 CID_18641728 (2R)-2-hydroxy-2-(2-methylpropyl)butanedioic acid (2R)-2-hydroxy-2-(2-methylpropyl)butanedioic acid CID_18641728 CC(C[C@](C(=O)O)(CC(=O)O)O)C CCC[C@]C=O)O))CC=O)O)))O)))C InChI=1S/C8H14O5/c1-5(2)3-8(13,7(11)12)4-6(9)10/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t8-/m1/s1 AOJRRQNPQBDATA-MRVPVSSYSA-N CC(=O)O;CO IMPPAT3_PHYID017897 CID_10485159 Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2,3-dihydroxy-2-(2-methylpropyl)butanedioate Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2,3-dihydroxy-2-(2-methylpropyl)butanedioate CID_10485159 OCC1OC(Oc2ccc(cc2)COC(=O)C(C(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)(CC(C)C)O)O)C(C(C1O)O)O OCCOCOcccccc6))COC=O)CCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CCC)C)))O))O))))))))))CCC6O))O))O InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3 QABASLXUKXNHMC-UHFFFAOYSA-N CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;COC(C)=O IMPPAT3_PHYID017898 CID_10819499 Dactylorhin a Dactylorhin A CID_10819499 CHEMBL4861038 ZINC000253389558 Molport-001-741-713 OC[C@H]1O[C@@H](O[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CC=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))CCC)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1 QUCKZYFUROTIBC-HDQVGPIMSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)CCC1CCC(CC2CCCCC2)CC1 OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;COC(C)=O;cO[C@@H](C)OC IMPPAT3_PHYID017899 CID_11766270 Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate CID_11766270 OCC1OC(OC(C(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)O)(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)CC(C)C)C(C(C1O)O)O OCCOCOCCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))O))C=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CCC)C)))))CCC6O))O))O InChI=1S/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3 KGCBATGZRGGGQG-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)CCC1CCC(CC2CCCCC2)CC1 OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;COC(OC)C;COC(C)=O;cOC(C)OC IMPPAT3_PHYID017900 CID_9986365 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid CID_9986365 OCC1OC(Oc2ccc(cc2)COC(=O)C(OC2OC(CO)C(C(C2O)O)O)(CC(=O)O)CC(C)C)C(C(C1O)O)O OCCOCOcccccc6))COC=O)COCOCCO))CCC6O))O))O))))))CC=O)O)))CCC)C))))))))))))CCC6O))O))O InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31) ZGNUJHGCJSHIQU-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)CC1 OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1 O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;COC(C)=O;COC(C)OC;CC(=O)O IMPPAT3_PHYID017901 CID_10462625 Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate CID_10462625 OCC1OC(Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)(CC(C)C)O)C(C(C1O)O)O OCCOCOcccccc6))COC=O)CCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CCC)C)))O)))))))))))CCC6O))O))O InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3 GQNUDXCKVPLQBI-UHFFFAOYSA-N CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;COC(C)=O IMPPAT3_PHYID017902 CID_10521921 Dactylorhin C Dactylorhin C CID_10521921 OC[C@H]1O[C@@H](O[C@@](C(=O)O)(CC(=O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@@]C=O)O))CC=O)O)))CCC)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)/t7-,9-,10+,11-,12+,14-/m1/s1 RLSITCAUHUNHRO-BGWRNRDFSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CO;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID017903 CID_163193753 14-Methyltritriacont-14-en-15-ol 14-Methyltritriacont-14-en-15-ol CID_163193753 CCCCCCCCCCCCCCCCCCC(=C(CCCCCCCCCCCCC)C)O CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCC)))))))))))))C))O InChI=1S/C34H68O/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32-34(35)33(3)31-29-27-25-23-21-15-13-11-9-7-5-2/h35H,4-32H2,1-3H3 FUEOUDDPJZETFT-UHFFFAOYSA-N CC(C)=C(C)O IMPPAT3_PHYID017904 CID_54013478 35-Hydroxynonatriacontanal 35-Hydroxynonatriacontanal CID_54013478 O=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)O O=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC))))O InChI=1S/C39H78O2/c1-2-3-36-39(41)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40/h38-39,41H,2-37H2,1H3 KTZODTRIHVHCNK-UHFFFAOYSA-N CC=O;CO IMPPAT3_PHYID017905 CID_85165167 2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid CID_85165167 OCC1OC(Oc2ccc(cc2)COC(=O)C(C(C(=O)O)O)(OC2OC(CO)C(C(C2O)O)O)CC(C)C)C(C(C1O)O)O OCCOCOcccccc6))COC=O)CCC=O)O))O))OCOCCO))CCC6O))O))O))))))CCC)C))))))))))))CCC6O))O))O InChI=1S/C27H40O17/c1-11(2)7-27(22(36)23(37)38,44-25-21(35)19(33)17(31)15(9-29)43-25)26(39)40-10-12-3-5-13(6-4-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h3-6,11,14-22,24-25,28-36H,7-10H2,1-2H3,(H,37,38) WBSSVHBTDKPYQF-UHFFFAOYSA-N CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)CC1 OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1 O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1 CO;cOC(C)OC;COC(C)=O;CC(=O)O;COC(C)OC IMPPAT3_PHYID017906 CID_85279153 Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate CID_85279153 OCC1OC(OC(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)(CC(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)CC(C)C)C(C(C1O)O)O OCCOCOCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CC=O)OCcccccc6))OCOCCO))CCC6O))O))O))))))))))))))CCC)C)))))CCC6O))O))O InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3 QUCKZYFUROTIBC-UHFFFAOYSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)CCC1CCC(CC2CCCCC2)CC1 OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;COC(OC)C;COC(C)=O;cOC(C)OC IMPPAT3_PHYID017907 CID_101042496 (2R,3S,4R,5S)-2-[(4-hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol (2R,3S,4R,5S)-2-[(4-hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol CID_101042496 O[C@H]1CO[C@]([C@H]([C@@H]1O)O)(O)Cc1ccc(cc1)O O[C@H]CO[C@][C@H][C@@H]6O))O))O)Ccccccc6))O InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2/t9-,10+,11-,12+/m0/s1 GRBCBNKTEOKAFL-WHOHXGKFSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCO2)CC1 c1ccc(CC2CCCCO2)cc1 CO;CO[C@@](C)(O)C;cO IMPPAT3_PHYID017908 CID_11198221 (2R)-2,3-Dihydroxypropyl 5-deoxy-5-(dimethylarsinyl)-beta-D-ribofuranoside (2R)-2,3-Dihydroxypropyl 5-deoxy-5-(dimethylarsinyl)-beta-D-ribofuranoside CID_11198221 OC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C)O OC[C@H]CO[C@@H]O[C@@H][C@H][C@H]5O))O))C[As]=O)C)C))))))))O InChI=1S/C10H21AsO7/c1-11(2,16)3-7-8(14)9(15)10(18-7)17-5-6(13)4-12/h6-10,12-15H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1 GPGHDFGTUWSQOQ-VVULQXIFSA-N C1CCCC1 C1CCOC1 C1CCOC1 CO;CO[C@@H](C)OC;C[As](C)(C)=O IMPPAT3_PHYID017909 CID_9316 9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)- 9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)- CID_9316 Molport-047-919-864 CCC=CCC=CCC=CCCCCCCCC(=O)OC CCC=CCC=CCC=CCCCCCCCC=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3 DVWSXZIHSUZZKJ-UHFFFAOYSA-N CC=CC;COC(C)=O IMPPAT3_PHYID017910 CID_440120 N-6-trimethyllysine N-6-Trimethyllysine CID_440120 Molport-051-934-444 [O-]C(=O)[C@H](CCCC[N+](C)(C)C)N [O-]C=O)[C@H]CCCC[N+]C)C)C))))))N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 MXNRLFUSFKVQSK-QMMMGPOBSA-N CC(=O)[O-];C[N+](C)(C)C;CN IMPPAT3_PHYID017911 CID_76959905 (2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol (2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CID_76959905 C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@@]1(C)CCc2c(O1)c(C)cc(c2C)O C[C@@H]CCC[C@H]CCCCC)C)))))C)))))CCC[C@@]C)CCccO6)cC)ccc6C))O InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1 WGVKWNUPNGFDFJ-VPYPWEPUSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID017912 CID_10065132 Lithospermoside Lithospermoside CID_10065132 CHEMBL1817899 ZINC000056874786 SCHEMBL21034847 Molport-027-720-886 N#C/C=C\1/C=C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O N#C/C=C/C=C[C@H][C@@H][C@H]/6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1 WIIDBJNWXCWLKF-VVAXPEBGSA-N CC1CCCCC1CC1CCCCC1 CC1CCCCC1OC1CCCCO1 C=C1C=CCCC1OC1CCCCO1 CC=C/C(=C/C#N)C;CO[C@@H](C)OC;CO IMPPAT3_PHYID017913 CID_11680418 15-Hexadecenoic acid 15-Hexadecenoic acid CID_11680418 Molport-049-216-792 C=CCCCCCCCCCCCCCC(=O)O C=CCCCCCCCCCCCCCC=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) HVODZEXFHPAFHB-UHFFFAOYSA-N C=CC;CC(=O)O IMPPAT3_PHYID017914 CID_6992244 (R)-oct-1-en-3-ol (R)-oct-1-en-3-ol CID_6992244 CHEMBL1230177 CHEBI:39932 ZINC000001562157 BYV0MEV7V1 SCHEMBL444600 Molport-019-996-045 CCCCC[C@H](C=C)O CCCCC[C@H]C=C))O InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1 VSMOENVRRABVKN-QMMMGPOBSA-N CO;C=CC IMPPAT3_PHYID017915 CID_12309569 7Beta-hydroxy-beta-sitosterol 7Beta-hydroxy-beta-sitosterol CID_12309569 CHEMBL455367 ZINC000038991755 43TE8PG2TM CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20?,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1 SXJVFYZNUGGHRG-YDAYDGNDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCCCC2C2CCC3CCCC3C2C1 CC(=CC)C;CO IMPPAT3_PHYID017916 CID_10555851 (3r)-5-Methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (3r)-5-Methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid CID_10555851 CHEMBL4869805 ZINC000067911640 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CC=O)O)))CCC)C))))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1 ZGNUJHGCJSHIQU-JOOANJHQSA-N CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)CC1 OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1 O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O;CO[C@@H](C)OC;CC(=O)O IMPPAT3_PHYID017917 CID_1742129 (-)-alpha-Tocopherol (-)-alpha-Tocopherol CID_1742129 CHEBI:46430 Molport-044-726-156 C[C@H](CCC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@H](CCCC(C)C)C C[C@H]CCC[C@@]C)CCccO6)cC)ccc6C))O))C)))))))))))CCC[C@H]CCCCC)C)))))C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1 GVJHHUAWPYXKBD-SYZUXVNWSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 c1ccc2c(c1)CCCO2 cO;cOC IMPPAT3_PHYID017918 CID_181684 Loroglossol Loroglossol CID_181684 COc1cc(OC)c2-c3c(O)cccc3CCc2c1 COcccOC))c-ccO)cccc6CCc%10c%14 InChI=1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3 HCZUQCKKYRIEGM-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 c1ccc2c(c1)CCc1ccccc1-2 cOC;cO IMPPAT3_PHYID017919 CID_61874 2,a4-aOctadienal 2,a4-aOctadienal CID_61874 Molport-044-723-748 CCCC=CC=CC=O CCCC=CC=CC=O InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3 DVVATNQISMINCX-UHFFFAOYSA-N CC=CC=CC=O IMPPAT3_PHYID017920 CID_24039355 Dactylorhin B Dactylorhin B CID_24039355 OC[C@H]1O[C@@H](O[C@]([C@@H](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]O[C@][C@@H]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))O))C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36-,37-,38+,40-/m1/s1 KGCBATGZRGGGQG-KQHOVRMTSA-N CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)CCC1CCC(CC2CCCCC2)CC1 OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;CO[C@@H](C)OC;COC(C)=O;cO[C@@H](C)OC IMPPAT3_PHYID017921 CID_20307 Hepta-2,4-dienal Hepta-2,4-dienal CID_20307 Molport-006-117-335 CCC=CC=CC=O CCC=CC=CC=O InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3 SATICYYAWWYRAM-UHFFFAOYSA-N CC=CC=CC=O IMPPAT3_PHYID017922 CID_171638 Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate CID_171638 CHEMBL3902831 ZINC000085645021 Molport-029-943-028 OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]O[C@@H]Occcccc6))COC=O)C[C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1 GQNUDXCKVPLQBI-KIQVUASESA-N CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1 OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1 O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1 CO;cO[C@@H](C)OC;COC(C)=O IMPPAT3_PHYID017923 CID_16900 Oct-2-enal Oct-2-enal CID_16900 CHEBI:61725 Molport-006-114-227 CCCCCC=CC=O CCCCCC=CC=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3 LVBXEMGDVWVTGY-UHFFFAOYSA-N CC=CC=O IMPPAT3_PHYID017924 CID_537145 9-Acetoxynonanal 9-Acetoxynonanal CID_537145 O=CCCCCCCCCOC(=O)C O=CCCCCCCCCOC=O)C InChI=1S/C11H20O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h9H,2-8,10H2,1H3 LIOHXTBHAXATAT-UHFFFAOYSA-N CC=O;COC(C)=O IMPPAT3_PHYID017925 CID_5362676 Z,z,z-1,4,6,9-nonadecatetraene Z,Z,Z-1,4,6,9-Nonadecatetraene CID_5362676 CCCCCCCCC/C=C\C/C=C\C=C/CC=C CCCCCCCCC/C=C\C/C=C\C=C/CC=C InChI=1S/C19H32/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,7,9,11,13,17,19H,1,4-6,8,10,12,14-16,18H2,2H3/b9-7-,13-11-,19-17- RUMHNRJFLJGRNU-FVRZMWRVSA-N C/C=C\C;C/C=C\C=C/C;C=CC IMPPAT3_PHYID017926 CID_24624 1,1,3-Triethoxypropane 1,1,3-Triethoxypropane CID_24624 ZINC000001697297 1QW8J6VXAM SCHEMBL1701153 Molport-001-780-149 CCOCCC(OCC)OCC CCOCCCOCC)))OCC InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3 LGICWIVABSMSDK-UHFFFAOYSA-N COC(C)OC;COC IMPPAT3_PHYID017927 CID_2130 Amantadine Amantadine CID_2130 CHEMBL660 CHEBI:2618 ZINC000000968256 BF4C9Z1J53 SCHEMBL4098 Molport-001-661-700 NC12CC3CC(C2)CC(C1)C3 NCCCCCC6)CCC8)C6 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 DKNWSYNQZKUICI-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 CN IMPPAT3_PHYID017928 CID_46881232 Bupleuronol Bupleuronol CID_46881232 CHEMBL1077019 CCCC(=O)CC/C=C/C=C/C#CC#C/C=C\CO CCCC=O)CC/C=C/C=C/C#CC#C/C=C\CO InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,18H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11- ORKCFSINEADMSV-VJWXCIGJSA-N CC(C)=O;C/C=C\C#CC#C/C=C/C=C/C;CO IMPPAT3_PHYID017929 CID_445580 Doconexent Doconexent CID_445580 CHEMBL367149 CHEBI:28125 ZINC000004474564 ZAD9OKH9JC SCHEMBL19577 Molport-003-932-890 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)O InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- MBMBGCFOFBJSGT-KUBAVDMBSA-N C/C=C\C;CC(=O)O IMPPAT3_PHYID017930 CID_292842 Nitrocyclododecane Nitrocyclododecane CID_292842 [O-][N+](=O)C1CCCCCCCCCCC1 [O-][N+]=O)CCCCCCCCCCCC%12 InChI=1S/C12H23NO2/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2 WGQSPSMCVCWUDO-UHFFFAOYSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C[N+](=O)[O-] IMPPAT3_PHYID017931 CID_6437618 Bornyl cinnamate Bornyl cinnamate CID_6437618 O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccccc1 O=CO[C@@H]C[C@H]C[C@]5C)CC5)))C)C))))))/C=C/cccccc6 InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16+,19+/m0/s1 ACTRLDZRLKIJEH-FXOMATFNSA-N CC(CCC1CCCCC1)CC1CC2CCC1C2 OC(CCC1CCCCC1)OC1CC2CCC1C2 O=C(C=Cc1ccccc1)OC1CC2CCC1C2 c/C=C/C(=O)OC IMPPAT3_PHYID017932 CID_7986 Dibutyl sebacate Dibutyl Sebacate CID_7986 CHEMBL2106225 ZINC000003875764 4W5IH7FLNY SCHEMBL42655 Molport-000-003-424 CCCCOC(=O)CCCCCCCCC(=O)OCCCC CCCCOC=O)CCCCCCCCC=O)OCCCC InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3 PYGXAGIECVVIOZ-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID017933 CID_6441057 Prodlure Prodlure CID_6441057 ZINC000031333933 D9YH588N7G SCHEMBL556183 Molport-006-109-476 CC/C=C/C=C\CCCCCCCCOC(=O)C CC/C=C/C=C\CCCCCCCCOC=O)C InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6- RFEQLTBBKNKGGJ-DEQVHDEQSA-N C/C=C\C=C\C;COC(C)=O IMPPAT3_PHYID017934 CID_81355 1-Bromodocosane 1-Bromodocosane CID_81355 Molport-003-927-053 CCCCCCCCCCCCCCCCCCCCCCBr CCCCCCCCCCCCCCCCCCCCCCBr InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3 QYOXLKAKUAASNA-UHFFFAOYSA-N CBr IMPPAT3_PHYID017935 CID_86539 3,6-Dimethylundecane 3,6-Dimethylundecane CID_86539 CCCCCC(CCC(CC)C)C CCCCCCCCCCC))C))))C InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3 WLUQEGDKTQZXBV-UHFFFAOYSA-N IMPPAT3_PHYID017936 CID_59076990 2-Methyl-trans-decalin 2-Methyl-trans-decalin CID_59076990 CC1CC[C@H]2[C@H](C1)CCCC2 CCCC[C@H][C@H]C6)CCCC6 InChI=1S/C11H20/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9-11H,2-8H2,1H3/t9?,10-,11-/m0/s1 GREARFRXIFVLGB-DVRYWGNFSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID017937 CID_14091 1-Methyl-2-propylbenzene 1-Methyl-2-propylbenzene CID_14091 SC345TN8SW Molport-006-112-890 CCCc1ccccc1C CCCcccccc6C InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3 YQZBFMJOASEONC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017938 CID_23459 2-Methylundecane 2-Methylundecane CID_23459 ZINC000002575425 H40FL8477B SCHEMBL56464 Molport-006-118-456 CCCCCCCCCC(C)C CCCCCCCCCCC)C InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3 GTJOHISYCKPIMT-UHFFFAOYSA-N IMPPAT3_PHYID017939 CID_520454 4-Methylundecane 4-Methylundecane CID_520454 CHEBI:84250 CCCCCCCC(CCC)C CCCCCCCCCCC)))C InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3 KNMXZGDUJVOTOC-UHFFFAOYSA-N IMPPAT3_PHYID017940 CID_22507438 2',3',4'-Trihydroxyflavone 2',3',4'-Trihydroxyflavone CID_22507438 CHEMBL3115475 ZINC000097439024 SCHEMBL1772778 Molport-039-013-993 Oc1ccc(c(c1O)O)c1cc(=O)c2c(o1)cccc2 Occcccc6O))O))ccc=O)cco6)cccc6 InChI=1S/C15H10O5/c16-10-6-5-9(14(18)15(10)19)13-7-11(17)8-3-1-2-4-12(8)20-13/h1-7,16,18-19H JJAXTFSPCLZPIW-UHFFFAOYSA-N CC1CC(C2CCCCC2)CC2CCCCC12 OC1CC(C2CCCCC2)OC2CCCCC12 O=c1cc(-c2ccccc2)oc2ccccc12 cO;c=O;coc IMPPAT3_PHYID017941 CID_221062 Levopimaric acid Levopimaric acid CID_221062 ZINC000003875511 6073C2A77I SCHEMBL152258 CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C CCC=CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O)))))))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 RWWVEQKPFPXLGL-ONCXSQPRSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CCC2C(=C1)CCC1CCCCC12 CC1=CCCC(=C1)C;CC(=O)O IMPPAT3_PHYID017942 CID_10569 Abietic Acid Abietic Acid CID_10569 CHEMBL71893 CHEBI:28987 ZINC000002267806 V3DHX33184 SCHEMBL28888 Molport-002-507-350 CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCC[C@@]6C)C=O)O)))))))))))))C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 RSWGJHLUYNHPMX-ONCXSQPRSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 CC=C(C)C=C(C)C;CC(=O)O IMPPAT3_PHYID017943 CID_996 Phenol Phenol CID_996 CHEMBL14060 CHEBI:15882 ZINC000005133329 339NCG44TV SCHEMBL48 Molport-000-871-946 Oc1ccccc1 Occcccc6 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H ISWSIDIOOBJBQZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO IMPPAT3_PHYID017944 CID_185922 3,5-Nonadiyne 3,5-Nonadiyne CID_185922 CCCC#CC#CCC CCCC#CC#CCC InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h3-5H2,1-2H3 CSPPPXQLLNDWIT-UHFFFAOYSA-N CC#CC#CC IMPPAT3_PHYID017945 CID_495262 Coleon u 12-methyl ether Coleon U 12-methyl ether|coleon U 12 methyl ether CID_495262,CID_128275 COc1c(O)c2c(c(c1C(C)C)O)C(=O)C(=C1C2(C)CCCC1(C)C)O COccO)cccc6CC)C)))O))C=O)C=CC6C)CCCC6C)C)))))))O InChI=1S/C21H28O5/c1-10(2)11-14(22)12-13(16(24)18(11)26-6)21(5)9-7-8-20(3,4)19(21)17(25)15(12)23/h10,22,24-25H,7-9H2,1-6H3 QWFMIWDUMBELIV-UHFFFAOYSA-N CC1CC2CCCCC2C2CCCCC12 OC1CC2CCCCC2C2CCCCC12 O=C1C=C2CCCCC2c2ccccc21 cOC;cO;cC(=O)C(O)=C(C)C IMPPAT3_PHYID017946 CID_1742211 Isocaryophyllene oxide Isocaryophyllene oxide|(1R,4R,5R,9S)-4,5-epoxycaryophyllan-8(13)-ene CID_1742211 CHEMBL399036 ZINC000002083321 SCHEMBL24110084 C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C C=CCC[C@@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 NVEQFIOZRFFVFW-GUIRCDHDSA-N CC1CCC2CC2CCC2CCC12 CC1CCC2OC2CCC2CCC12 C=C1CCC2OC2CCC2CCC12 C=C(C)C;C[C@@H]1O[C@]1(C)C IMPPAT3_PHYID017947 CID_494395 Laurene Laurene CID_494395 CC1C(=C)CCC1(C)c1ccc(cc1)C CCC=C)CCC5C)cccccc6))C InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3 HEVGGTGPGPKZHF-UHFFFAOYSA-N CC1CCC(C2CCCCC2)C1 CC1CCC(C2CCCCC2)C1 C=C1CCC(c2ccccc2)C1 C=C(C)C IMPPAT3_PHYID017948 CID_15286416 N-methylatalaphylline N-Methylatalaphylline CID_15286416 CHEMBL4163976 ZINC000014780661 CC(=CCc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)cccc1O)O)C CC=CCccO)cCC=CC)C))))ccc6nC)ccc6=O))cccc6O))))))))))O)))))))C InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(24(29)17(22(16)27)12-10-14(3)4)23(28)15-7-6-8-18(26)20(15)25(21)5/h6-10,26-27,29H,11-12H2,1-5H3 ISJBDHUGVDBULE-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCCC21 OC1C2CCCCC2NC2CCCCC21 O=c1c2ccccc2[nH]c2ccccc12 CC=C(C)C;cO;cn(C)c;c=O IMPPAT3_PHYID017949 CID_129882204 Rhodonin Rhodonin CID_129882204 [CH-]=C/C=C\C=C/C=[CH-].[Rh+2] [CH-]=C/C=C\C=C/C=[CH-].[Rh+2] InChI=1S/C8H8.Rh/c1-3-5-7-8-6-4-2;/h1-8H;/q-2;+2/b7-5-,8-6-; XOXNVUSEAGEJBO-OVDGFJEXSA-N [CH-]=C/C=C\C=C/C=[CH-];[Rh+2] IMPPAT3_PHYID017950 CID_182251 Oxyimperatorin Oxyimperatorin CID_182251 CHEMBL346814 SCHEMBL19346337 Molport-001-740-264 O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1 O=ccccco6)cOCCOC3C)C))))))ccc6)cco5 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3 CTJZWFCPUDPLME-UHFFFAOYSA-N CC1CCC2CC3CCCC3C(CCC3CC3)C2C1 OC1CCC2CC3CCOC3C(OCC3CO3)C2O1 O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1 c=O;coc;cOC;CC1OC1(C)C IMPPAT3_PHYID017951 CID_10465441 Heratomol Heratomol CID_10465441 O=c1ccc2c(o1)c1ccoc1c(c2)O O=ccccco6)cccoc5cc9)O InChI=1S/C11H6O4/c12-8-5-6-1-2-9(13)15-10(6)7-3-4-14-11(7)8/h1-5,12H ZKCVFMVZXPEHMD-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 c=O;coc;cO IMPPAT3_PHYID017952 CID_53398715 Lanatin Lanatin CID_53398715 CC(=CCOc1cc2occc2c2c1ccc(=O)o2)C CC=CCOcccoccc5cc9ccc=O)o6))))))))))))))))C InChI=1S/C16H14O4/c1-10(2)5-7-18-13-9-14-12(6-8-19-14)16-11(13)3-4-15(17)20-16/h3-6,8-9H,7H2,1-2H3 KRMAZPGDYXHYMX-UHFFFAOYSA-N CC1CCC2CCC3CCCC3C2C1 OC1CCC2CCC3OCCC3C2O1 O=c1ccc2ccc3occc3c2o1 CC=C(C)C;cOC;coc;c=O IMPPAT3_PHYID017953 CID_71351627 (+)-4-Carene (+)-4-Carene CID_71351627 ZINC000059587245 DCI18G90AF C[C@H]1C=C[C@H]2[C@@H](C1)C2(C)C C[C@H]C=C[C@H][C@@H]C6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m0/s1 LGNSZMLHOYDATP-XHNCKOQMSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CC2CC2CC1 CC=CC IMPPAT3_PHYID017954 CID_561682 Tricyclo[4.4.1.1(3,8)]dodeca-4,9-diene Tricyclo[4.4.1.1(3,8)]dodeca-4,9-diene CID_561682 C1=CC2CC3CC1CC(C2)C=C3 C=CCCCCC7CCC8)C=C7 InChI=1S/C12H16/c1-2-10-7-11-3-4-12(8-10)6-9(1)5-11/h1-4,9-12H,5-8H2 CVTLLDSFCWSQTI-UHFFFAOYSA-N C1CC2CC3CCC(CC1C3)C2 C1CC2CC3CCC(CC1C3)C2 C1=CC2CC3C=CC(CC1C3)C2 CC=CC IMPPAT3_PHYID017955 CID_119831 Cedrenol Cedrenol CID_119831 W4QN7VCD15 SCHEMBL3504932 OC1CC23CC(C1=C)C(C3CCC2C)(C)C OCCCCCC6=C))CC5CCC8C)))))C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3 DJYWGTBEZVORGE-UHFFFAOYSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 CO;C=C(C)C IMPPAT3_PHYID017956 CID_91477 Cholest-4-en-3-one Cholest-4-en-3-one CID_91477 CHEMBL63243 CHEBI:16175 ZINC000100060554 7T94NHD99C SCHEMBL55896 Molport-000-146-137|Molport-003-940-820 CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C)))))C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-N CC1CCC2C(CCC3C4CCCC4CCC23)C1 OC1CCC2C(CCC3C4CCCC4CCC23)C1 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 CC(=O)C=C(C)C IMPPAT3_PHYID017957 CID_14159029 Methyl perillate Methyl perillate CID_14159029 COC(=O)C1=CC[C@H](CC1)C(=C)C COC=O)C=CC[C@H]CC6))C=C)C InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1 JMMLJZJUVKEVCK-SECBINFHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C(=O)OC)C;C=C(C)C IMPPAT3_PHYID017958 CID_46187190 10-Epi-cubebol 10-Epi-cubebol CID_46187190 CHEBI:138045 CC([C@@H]1CC[C@@H]([C@]23[C@H]1[C@H]2[C@@](C)(O)CC3)C)C CC[C@@H]CC[C@@H][C@][C@H]6[C@H]3[C@@]C)O)CC6))))))C)))))C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 KONGRWVLXLWGDV-RODWMJHOSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 CO IMPPAT3_PHYID017959 CID_702 Ethanol Ethanol CID_702 CHEMBL545 CHEBI:16236 3K9958V90M SCHEMBL463 Molport-001-785-844 CCO CCO InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CO IMPPAT3_PHYID017960 CID_284 Formic acid Formic Acid CID_284 CHEMBL116736 CHEBI:30751 0YIW783RG1 SCHEMBL78 Molport-000-871-952 OC=O OC=O InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) BDAGIHXWWSANSR-UHFFFAOYSA-N O=CO IMPPAT3_PHYID017961 CID_176 Acetic acid Acetic Acid CID_176 CHEMBL539 CHEBI:15366 ZINC000005224164 Q40Q9N063P SCHEMBL469 Molport-000-871-575 CC(=O)O CC=O)O InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) QTBSBXVTEAMEQO-UHFFFAOYSA-N CC(=O)O IMPPAT3_PHYID017962 CAS_104263-85-6 (E)-Labda-8(17),12-diene-15,16-dial (E)-Labda-8(17),12-diene-15,16-dial O=CC/C(=C\CC1C(=C)CCC2C1(C)CCCC2(C)C)/C=O O=CC/C=C\CCC=C)CCCC6C)CCCC6C)C)))))))))))))/C=O InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+ TZCSIFOYBLPUIF-FRKPEAEDSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 CC=O;C/C=C(\C)C=O;C=C(C)C IMPPAT3_PHYID017963 CID_6161490 Trans-13-octadecenoic acid trans-13-Octadecenoic acid CID_6161490 CHEBI:143770 Molport-003-959-068 CCCC/C=C/CCCCCCCCCCCC(=O)O CCCC/C=C/CCCCCCCCCCCC=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+ BDLLSHRIFPDGQB-AATRIKPKSA-N C/C=C/C;CC(=O)O IMPPAT3_PHYID017964 CID_12304608 neo-Thujan-3-ol neo-Thujan-3-ol CID_12304608 O[C@H]1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C O[C@H]C[C@@][C@H][C@@H]5C))C3))CC)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-,10+/m0/s1 DZVXRFMREAADPP-AATLWQCWSA-N C1CC2CC2C1 C1CC2CC2C1 C1CC2CC2C1 CO IMPPAT3_PHYID017965 DRAWN_146 3-Exo-Hydroxybornyl acetate 3-exo-Hydroxybornyl acetate CC(=O)OC1C(O)C2C(C1(C)CC2)(C)C CC=O)OCCO)CCC5C)CC5)))C)C InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3 QRRSWTCVSAQEPQ-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O;CO IMPPAT3_PHYID017966 CID_23617864 Isobornyl propanoate Isobornyl propanoate CID_23617864 CHEMBL3187995 ZINC000004723089 7T3RQY66IC CCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C CCC=O)O[C@@H]C[C@@H]C[C@@]5C)CC5)))C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1 FAFMZORPAAGQFV-BREBYQMCSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID017967 CID_91751301 cis-Chrysanthenyl angelate cis-Chrysanthenyl angelate CID_91751301 C/C=C(\C(=O)O[C@H]1[C@@H]2CC=C([C@H]1C2(C)C)C)/C C/C=C\C=O)O[C@H][C@@H]CC=C[C@H]6C6C)C)))C))))))))/C InChI=1S/C15H22O2/c1-6-9(2)14(16)17-13-11-8-7-10(3)12(13)15(11,4)5/h6-7,11-13H,8H2,1-5H3/b9-6-/t11-,12+,13-/m0/s1 XBIYGXBPWHLVBE-AEWFINTESA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 C/C=C(/C)C(=O)OC;CC=C(C)C IMPPAT3_PHYID017968 CID_10820631 (3z)-Hexenyl acetate (3z)-Hexenyl acetate CID_10820631 CCCC/C=C\OC(=O)C CCCC/C=C\OC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3/b7-6- YDZCHDQXPLJVBG-SREVYHEPSA-N C/C=C\OC(C)=O IMPPAT3_PHYID017969 CID_12314755 trans-Pulegol trans-Pulegol CID_12314755 4BX94KX4V5 C[C@H]1CCC(=C(C)C)[C@@H](C1)O C[C@H]CCC=CC)C))[C@@H]C6)O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m0/s1 JGVWYJDASSSGEK-WCBMZHEXSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CO;CC(C)=C(C)C IMPPAT3_PHYID017970 CID_7580 Diphenylmethane Diphenylmethane CID_7580 CHEMBL1796022 CHEBI:38884 ZINC000001680359 K3E387I0BC SCHEMBL1303 Molport-001-738-538 c1ccc(cc1)Cc1ccccc1 cccccc6))Ccccccc6 InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2 CZZYITDELCSZES-UHFFFAOYSA-N C1CCC(CC2CCCCC2)CC1 C1CCC(CC2CCCCC2)CC1 c1ccc(Cc2ccccc2)cc1 IMPPAT3_PHYID017971 CID_527458 2-Methyl-1-nonadecene 2-Methyl-1-nonadecene CID_527458 CCCCCCCCCCCCCCCCCC(=C)C CCCCCCCCCCCCCCCCCC=C)C InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h2,4-19H2,1,3H3 HVUWESKTPPGVAP-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID017972 CID_23165014 2-Methyl-2-butenyl hexanoate 2-Methyl-2-butenyl hexanoate CID_23165014 CCCCCC(=O)OC/C(=C/C)/C CCCCCC=O)OC/C=C/C))/C InChI=1S/C11H20O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+ IQVJSXINACDREY-BJMVGYQFSA-N COC(C)=O;C/C=C(/C)C IMPPAT3_PHYID017973 CID_91748468 2-Methyl-2-butenyl octanoate 2-Methyl-2-butenyl octanoate CID_91748468 CCCCCCCC(=O)OC/C(=C/C)/C CCCCCCCC=O)OC/C=C/C))/C InChI=1S/C13H24O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+ IMJCKKFLXZPADU-LFYBBSHMSA-N COC(C)=O;C/C=C(/C)C IMPPAT3_PHYID017974 CID_6428488 Zonarene Zonarene CID_6428488 CHEBI:228360 CC1=CC2=C(CC[C@@H](C2CC1)C)C(C)C CC=CC=CCC[C@@H]C6CC%10)))C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14?/m0/s1 FIAKMTRUEKZMNO-NBFOIZRFSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC(=CC(=C(C)C)C)C IMPPAT3_PHYID017975 CID_185518 Nothoapiole Nothoapiole CID_185518 CHEMBL5289209 U5MRY34GEB C=CCc1c(OC)c(OC)c2c(c1OC)OCO2 C=CCccOC))cOC))ccc6OC)))OCO5 InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3 IWGPXDGGZYMDJF-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCOC2C1 c1ccc2c(c1)OCO2 C=CC;cOC;c1cOCO1 IMPPAT3_PHYID017976 CID_7093102 trans-Rose oxide trans-Rose oxide CID_7093102 CHEBI:90100 ZINC000004082316 XF860DJU9P|B19Q1KY4EC SCHEMBL309437 Molport-003-939-242 C[C@@H]1CCO[C@H](C1)C=C(C)C C[C@@H]CCO[C@H]C6)C=CC)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1 CZCBTSFUTPZVKJ-ZJUUUORDSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 CC(C)=CC;COC IMPPAT3_PHYID017977 CID_557014 5-Eicosyne 5-Eicosyne CID_557014 LZZ7Y85KYJ CCCCCCCCCCCCCCC#CCCCC CCCCCCCCCCCCCCC#CCCCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3 ZPJDHJXVUOPHKD-UHFFFAOYSA-N CC#CC IMPPAT3_PHYID017978 CID_572863 Longipinane, (e)- Longipinane, (E)- CID_572863 CC1CCC2C3C1C2(C)CCCC3(C)C CCCCCCC6C4C)CCCC7C)C InChI=1S/C15H26/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h10-13H,5-9H2,1-4H3 OVEGUURYEATKCQ-UHFFFAOYSA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 IMPPAT3_PHYID017979 CID_519384 2,8-Dimethylundecane 2,8-Dimethylundecane CID_519384 CCCC(CCCCCC(C)C)C CCCCCCCCCCC)C)))))))C InChI=1S/C13H28/c1-5-9-13(4)11-8-6-7-10-12(2)3/h12-13H,5-11H2,1-4H3 HBILMYFNYGGWLO-UHFFFAOYSA-N IMPPAT3_PHYID017980 CID_20282 1-Iodododecane 1-Iodododecane CID_20282 CHEMBL3181940 ZINC000001699897 SCHEMBL337211 Molport-001-768-402 CCCCCCCCCCCCI CCCCCCCCCCCCI InChI=1S/C12H25I/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 GCDPERPXPREHJF-UHFFFAOYSA-N CI IMPPAT3_PHYID017981 CID_550120 5-Acetoxymethyl-2,6,10-trimethyl-2,9-undecadien-6-ol 5-Acetoxymethyl-2,6,10-trimethyl-2,9-undecadien-6-ol CID_550120 CC(=O)OCC(C(CCC=C(C)C)(O)C)CC=C(C)C CC=O)OCCCCCC=CC)C)))))O)C))CC=CC)C InChI=1S/C17H30O3/c1-13(2)8-7-11-17(6,19)16(10-9-14(3)4)12-20-15(5)18/h8-9,16,19H,7,10-12H2,1-6H3 HOYPSAPPDGUDDB-UHFFFAOYSA-N COC(C)=O;CC=C(C)C;CO IMPPAT3_PHYID017982 CID_5364467 E-1,9-tetradecadiene E-1,9-Tetradecadiene CID_5364467 CCCC/C=C/CCCCCCC=C CCCC/C=C/CCCCCCC=C InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-14H2,2H3/b12-10+ NYVMUHBLKJLADK-ZRDIBKRKSA-N C=CC;C/C=C/C IMPPAT3_PHYID017983 CID_5352263 7-Heptadecene 7-Heptadecene CID_5352263 CCCCCCCCC/C=C/CCCCCC CCCCCCCCC/C=C/CCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-17H2,1-2H3/b15-13+ YIGCKYYSOGYETL-FYWRMAATSA-N C/C=C/C IMPPAT3_PHYID017984 CID_23872 1,2-Epoxyoctadecane 1,2-Epoxyoctadecane CID_23872 O8GK4E0CVL SCHEMBL93394 Molport-006-118-711 CCCCCCCCCCCCCCCCC1CO1 CCCCCCCCCCCCCCCCCCO3 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19-18/h18H,2-17H2,1H3 QBJWYMFTMJFGOL-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC1CO1 IMPPAT3_PHYID017985 CID_7486 1,4-Diisopropylbenzene 1,4-Diisopropylbenzene CID_7486 CHEMBL1872836 ZINC000001736679 5M62031NZP SCHEMBL104124 Molport-003-926-163 CC(c1ccc(cc1)C(C)C)C CCcccccc6))CC)C))))))C InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3 SPPWGCYEYAMHDT-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID017986 CID_519006 1,19-Eicosadiene 1,19-Eicosadiene CID_519006 ZINC000095889669 8MZ9N8W9QS SCHEMBL552406 Molport-046-702-275 C=CCCCCCCCCCCCCCCCCC=C C=CCCCCCCCCCCCCCCCCC=C InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-20H2 AWJFCAXSGQLCKK-UHFFFAOYSA-N C=CC IMPPAT3_PHYID017987 CID_545936 5-(2-Methylpropyl)nonane 5-(2-Methylpropyl)nonane CID_545936 CCCCC(CC(C)C)CCCC CCCCCCCC)C)))CCCC InChI=1S/C13H28/c1-5-7-9-13(10-8-6-2)11-12(3)4/h12-13H,5-11H2,1-4H3 RCOXMOQVMZTXOO-UHFFFAOYSA-N IMPPAT3_PHYID017988 CID_524636 1-Ethyl-2-heptylcyclopropane 1-Ethyl-2-heptylcyclopropane CID_524636 CCCCCCCC1CC1CC CCCCCCCCCC3CC InChI=1S/C12H24/c1-3-5-6-7-8-9-12-10-11(12)4-2/h11-12H,3-10H2,1-2H3 FHUVNRUQAXFLJB-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 IMPPAT3_PHYID017989 CID_28477 4,6-Dimethylundecane 4,6-Dimethylundecane CID_28477 CHEBI:84285 CCCCCC(CC(CCC)C)C CCCCCCCCCCC)))C)))C InChI=1S/C13H28/c1-5-7-8-10-13(4)11-12(3)9-6-2/h12-13H,5-11H2,1-4H3 YXHLCYIRSXOVHP-UHFFFAOYSA-N IMPPAT3_PHYID017990 CID_519398 4-Ethylundecane 4-Ethylundecane CID_519398 CCCCCCCC(CCC)CC CCCCCCCCCCC)))CC InChI=1S/C13H28/c1-4-7-8-9-10-12-13(6-3)11-5-2/h13H,4-12H2,1-3H3 MVVIXMNNJWGWHB-UHFFFAOYSA-N IMPPAT3_PHYID017991 CID_8218 1-Bromooctadecane 1-Bromooctadecane CID_8218 Z7M35JLL5U Molport-001-779-903 CCCCCCCCCCCCCCCCCCBr CCCCCCCCCCCCCCCCCCBr InChI=1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 WSULSMOGMLRGKU-UHFFFAOYSA-N CBr IMPPAT3_PHYID017992 CID_75050 2-(Octadecyloxy)ethanol 2-(Octadecyloxy)ethanol|Ethylene glycol monooctadecyl ether CID_75050 CHEMBL3181944 ZINC000056898840 SCHEMBL490673 Molport-003-925-352 CCCCCCCCCCCCCCCCCCOCCO CCCCCCCCCCCCCCCCCCOCCO InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3 ICIDSZQHPUZUHC-UHFFFAOYSA-N COC;CO IMPPAT3_PHYID017993 CID_521556 2,6,10,14-Tetramethyloctadecane 2,6,10,14-Tetramethyloctadecane CID_521556 CCCCC(CCCC(CCCC(CCCC(C)C)C)C)C CCCCCCCCCCCCCCCCCC)C)))))C)))))C)))))C InChI=1S/C22H46/c1-7-8-13-20(4)15-10-17-22(6)18-11-16-21(5)14-9-12-19(2)3/h19-22H,7-18H2,1-6H3 PUTSHCSOTBWQAI-UHFFFAOYSA-N IMPPAT3_PHYID017994 DRAWN_131 Valerenyl acetate Valerenyl acetate CC(=O)OC/C(=C/[C@H]1CC[C@@H](C2C1=C(C)CC2)C)/C CC=O)OC/C=C/[C@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9+/t12-,15+,16?/m0/s1 GMTBKCJRMNJNFL-GMPMQYHNSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1=C2CCCCC2CC1 COC(C)=O;C/C(C)=C/C;CC(=C(C)C)C IMPPAT3_PHYID017995 CID_14486926 1-Deoxycapsidiol 1-Deoxycapsidiol CID_14486926 CHEBI:72638 CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](CC2)O CC=C)[C@@H]CC=C[C@@]C6)C)[C@H]C)[C@@H]CC6))O InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 TWGYXCCDWSORFO-QHSBEEBCSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 C=C(C)C;CC=C(C)C;CO IMPPAT3_PHYID017996 CID_519147 2-Methyloctacosane 2-Methyloctacosane CID_519147 GQC0O92KJK SCHEMBL4404171 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C CCCCCCCCCCCCCCCCCCCCCCCCCCCC)C InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3 YGCGPCUUTAKOEU-UHFFFAOYSA-N IMPPAT3_PHYID017997 DRAWN_117 trans-2-cis-8-Matricaria-ester trans-2-cis-8-Matricaria-ester C/C=C\C#CC#C/C=C/C(=O)OC C/C=C\C#CC#C/C=C/C=O)OC InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9+ GXPDZHWFJLUFGY-PWGWRZEZSA-N C/C=C\C#CC#C/C=C/C(=O)OC IMPPAT3_PHYID017998 CID_11269 2,3,4-Trimethylpentane 2,3,4-Trimethylpentane CID_11269 CHEBI:165735 ZINC000001615325 WOJ1QVR6OA SCHEMBL81105 Molport-002-501-982 CC(C(C)C)C(C)C CCCC)C))CC)C InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3 RLPGDEORIPLBNF-UHFFFAOYSA-N IMPPAT3_PHYID017999 CID_523048 2-Ethyl-5-methyltetrahydrofuran 2-Ethyl-5-methyltetrahydrofuran CID_523048 CCC1CCC(O1)C CCCCCCO5)C InChI=1S/C7H14O/c1-3-7-5-4-6(2)8-7/h6-7H,3-5H2,1-2H3 UHMJZZUFLYFOBN-UHFFFAOYSA-N C1CCCC1 C1CCOC1 C1CCOC1 COC IMPPAT3_PHYID018000 CID_43867 2,3,7-Trimethyloctane 2,3,7-Trimethyloctane CID_43867 CC(CCCC(C(C)C)C)C CCCCCCCC)C))C)))))C InChI=1S/C11H24/c1-9(2)7-6-8-11(5)10(3)4/h9-11H,6-8H2,1-5H3 XJKKSYAVEVAGFX-UHFFFAOYSA-N IMPPAT3_PHYID018001 CID_519454 5,6-Dimethylundecane 5,6-Dimethylundecane CID_519454 CCCCCC(C(CCCC)C)C CCCCCCCCCCC))))C))C InChI=1S/C13H28/c1-5-7-9-11-13(4)12(3)10-8-6-2/h12-13H,5-11H2,1-4H3 YAQUQAWUOHDAOP-UHFFFAOYSA-N IMPPAT3_PHYID018002 CID_545954 2-Methyl-5-propylnonane 2-Methyl-5-propylnonane CID_545954 CCCCC(CCC(C)C)CCC CCCCCCCCC)C))))CCC InChI=1S/C13H28/c1-5-7-9-13(8-6-2)11-10-12(3)4/h12-13H,5-11H2,1-4H3 CABCROIGBFQLHZ-UHFFFAOYSA-N IMPPAT3_PHYID018003 CID_43923 6-Ethyl-2-methyldecane 6-Ethyl-2-methyldecane CID_43923 CCCCC(CCCC(C)C)CC CCCCCCCCCC)C)))))CC InChI=1S/C13H28/c1-5-7-10-13(6-2)11-8-9-12(3)4/h12-13H,5-11H2,1-4H3 URCFDWVAWCRKTQ-UHFFFAOYSA-N IMPPAT3_PHYID018004 CHEMSPIDER_477636 2-(2-Methylpropylidene)cyclohexanone 2-(2-Methylpropylidene)cyclohexanone CC(C=C1CCCCC1=O)C CCC=CCCCCC6=O))))))))C InChI=1S/C10H16O/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8H,3-6H2,1-2H3 WVANVZNUDWLCTQ-UHFFFAOYSA-N CC1CCCCC1C CC1CCCCC1O C=C1CCCCC1=O CC=C(C)C(=O)C IMPPAT3_PHYID018005 CID_545553 2-Ethyl-1-dodecanol 2-Ethyl-1-dodecanol CID_545553 9664UN0JVK SCHEMBL812360 Molport-027-352-015 CCCCCCCCCCC(CO)CC CCCCCCCCCCCCO))CC InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-12-14(4-2)13-15/h14-15H,3-13H2,1-2H3 SBAZXXVUILTVKK-UHFFFAOYSA-N CO IMPPAT3_PHYID018006 CID_542474 1-Octene, 3-(methoxymethoxy)- 1-Octene, 3-(methoxymethoxy)- CID_542474 CCCCCC(OCOC)C=C CCCCCCOCOC))))C=C InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9-11-3/h5,10H,2,4,6-9H2,1,3H3 ZFRRXWJUXYQZBD-UHFFFAOYSA-N COCOC;C=CC IMPPAT3_PHYID018007 CID_12040 2-Methyl-3-hexanol 2-Methyl-3-hexanol CID_12040 03F9K11C7W SCHEMBL107758 Molport-001-793-695 CCCC(C(C)C)O CCCCCC)C))O InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 RGRUUTLDBCWYBL-UHFFFAOYSA-N CO IMPPAT3_PHYID018008 DRAWN_121 14-hydroxy-9-epi-b-caryophyllene 14-hydroxy-9-epi-b-caryophyllene OCC1(C)C[C@@H]2[C@H]1CC/C(=C\CCC2=C)/C OCCC)C[C@@H][C@H]4CC/C=C\CCC9=C)))))/C InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15?/m0/s1 DFMBJBXEHZSTJQ-KVBBHTPDSA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCC=CCCC2CCC12 CO;C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID018009 CID_10987384 Lepidozene Lepidozene CID_10987384 C/C/1=C\CC/C(=C\[C@H]2[C@@H](CC1)C2(C)C)/C C/C=C\CC/C=C\[C@H][C@@H]CC\%10))C3C)C)))))/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10-/t13-,14+/m1/s1 VPDZRSSKICPUEY-NSCYOEICSA-N C1CCCCC2CC2CCC1 C1CCCCC2CC2CCC1 C1=CCCC2CC2C=CCC1 C/C=C(\C)C;C/C(C)=C\C IMPPAT3_PHYID018010 CAS_235421-59-7 8-epi-β-Bisabolol 8-epi-β-Bisabolol CHEMBL4210521 SCHEMBL17627682 CC(=CCCC([C@]1(O)CCC(=CC1)C)C)C CC=CCCC[C@]O)CCC=CC6))C)))))C)))))C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14?,15-/m1/s1 WTVHAMTYZJGJLJ-YSSOQSIOSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID018011 CID_91747412 10,11-Epoxycalamenene 10,11-Epoxycalamenene CID_91747412 Cc1ccc2c(c1)C1CC[C@@]2(C)OC1(C)C Ccccccc6)CCC[C@@]6C)OC6C)C InChI=1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12?,15-/m1/s1 RWNMGACJGXHHHN-WPZCJLIBSA-N C1CCC2C3CCC(CC3)C2C1 C1CCC2C3CCC(CO3)C2C1 c1ccc2c(c1)C1CCC2OC1 COC IMPPAT3_PHYID018012 CID_91747404 1,11-Epxoycadina-4,9-diene 1,11-Epxoycadina-4,9-diene CID_91747404 CC1=CC2C3(CC1)OC([C@H]2CC=C3C)(C)C CC=CCCCC6))OC[C@H]5CC=C7C)))))C)C InChI=1S/C15H22O/c1-10-7-8-15-11(2)5-6-12(13(15)9-10)14(3,4)16-15/h5,9,12-13H,6-8H2,1-4H3/t12-,13?,15?/m0/s1 JQNDHAYUYJSOKV-OPFPJEHXSA-N C1CCC23CCCC(CC2)C3C1 C1CCC23CCCC(CO2)C3C1 C1=CC2C3CC=CC2(CC1)OC3 CC=C(C)C;COC IMPPAT3_PHYID018013 CID_6429102 9,10-Dehydro-ar-curcumene 9,10-Dehydro-ar-curcumene CID_6429102 CC(=C/C=C\C(c1ccc(cc1)C)C)C CC=C/C=C\Ccccccc6))C)))))C)))))C InChI=1S/C15H20/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-11,14H,1-4H3/b7-5- UVXCRTURFFRBRL-ALCCZGGFSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C\C=C(C)C IMPPAT3_PHYID018014 CID_12304217 4-epi-Cubebol 4-epi-Cubebol CID_12304217 CHEBI:138041 CC([C@H]1CC[C@@H]([C@@]23[C@@H]1[C@@H]2[C@@](C)(O)CC3)C)C CC[C@H]CC[C@@H][C@@][C@@H]6[C@@H]3[C@@]C)O)CC6))))))C)))))C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 KONGRWVLXLWGDV-DEPYFDJDSA-N C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 C1CCC23CCCC2C3C1 CO IMPPAT3_PHYID018015 CID_91747401 10-Epi-italicene ether 10-Epi-italicene ether CID_91747401 CC1=CC2[C@@]3(CC1)[C@H](C)CC[C@H]3C(O2)(C)C CC=CC[C@@]CC6))[C@H]C)CC[C@H]5CO8)C)C InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1 JGKMDLIITSKWAD-VSUHMYSYSA-N C1CCC23CCCC2CCC3C1 C1CCC23CCCC2COC3C1 C1=CC2OCC3CCCC32CC1 CC=C(C)C;COC IMPPAT3_PHYID018016 CID_91747413 Paludone Paludone CID_91747413 CC([C@H]1CC[C@]2([C@@H]1[C@@H](CCC2)C(=O)C)C)C CC[C@H]CC[C@][C@@H]5[C@@H]CCC6)))C=O)C))))C)))))C InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(11(3)16)14(12)15/h10,12-14H,5-9H2,1-4H3/t12-,13+,14+,15+/m1/s1 VBWRDYHWZJAQCN-QPSCCSFWSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC(C)=O IMPPAT3_PHYID018017 DRAWN_133 1,10;7,10-Bisepoxy-1,10-seco-calamenene 1,10;7,10-Bisepoxy-1,10-seco-calamenene CC([C@]12CCC(O1)(C)Oc1c2cccc1)C CC[C@]CCCO5)C)Occ7cccc6)))))))))))C InChI=1S/C14H18O2/c1-10(2)14-9-8-13(3,16-14)15-12-7-5-4-6-11(12)14/h4-7,10H,8-9H2,1-3H3/t13?,14-/m0/s1 DMGNVVXBTUCRCK-KZUDCZAMSA-N C1CCC2C(C1)CC1CCC2C1 C1CCC2C(C1)OC1CCC2O1 c1ccc2c(c1)OC1CCC2O1 cOC(C)(C)OC IMPPAT3_PHYID018018 CID_91747408 8,9-Epoxycadalene 8,9-Epoxycadalene CID_91747408 Cc1ccc2c(c1)C(=COC=C2C)C(C)C Ccccccc6)C=COC=C7C)))))CC)C InChI=1S/C15H18O/c1-10(2)15-9-16-8-12(4)13-6-5-11(3)7-14(13)15/h5-10H,1-4H3 MFCMQJOTRBNBKW-UHFFFAOYSA-N C1CCC2CCCCC2CC1 C1CCC2CCOCCC2C1 C1=Cc2ccccc2C=CO1 CC1=COC=C(C)cc1 IMPPAT3_PHYID018019 DRAWN_150 10-Hydroxy oplopanone 10-Hydroxy oplopanone CC([C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=C)C)(C)O)C CC[C@@H]CC[C@@][C@H][C@H]6[C@H]CC5))C=C)C)))))C)O)))))C InChI=1S/C16H28O/c1-10(2)12-6-7-14-15(12)13(11(3)4)8-9-16(14,5)17/h11-15,17H,1,6-9H2,2-5H3/t12-,13+,14-,15+,16-/m1/s1 ZKQKKMRCKBADMW-DGADGQDISA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 C=C(C)C;CO IMPPAT3_PHYID018020 CID_6429103 Ar-curcumen-10,11-diol ar-Curcumen-10,11-diol CID_6429103 CC(=CC(C(C(c1ccc(cc1)C)C)O)O)C CC=CCCCcccccc6))C)))))C))O))O)))C InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3 CIGQSFSQDIHCFO-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC=C(C)C;CO IMPPAT3_PHYID018021 CID_6429104 Bisabola-1(6),10-dien-cis-2,3-diol a Bisabola-1(6),10-dien-cis-2,3-diol A CID_6429104 CC(=CCCC(C1CC=C([C@H]([C@H]1O)O)C)C)C CC=CCCCCCC=C[C@H][C@H]6O))O))C)))))C)))))C InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11?,13?,14-,15+/m1/s1 SDAWXTDBEYZMMX-AXVKAWJUSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID018022 CID_91749471 3-Hydroxybisabola-1(6)-dien-2-one A 3-Hydroxybisabola-1(6)-dien-2-one A CID_91749471 CC(CCCC(C1=CC(=O)C(CC1)(C)O)C)C CCCCCCC=CC=O)CCC6))C)O)))))C)))))C InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h10-12,17H,5-9H2,1-4H3 OXQXZFFVWPEAHX-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC(=O)C=C(C)C;CO IMPPAT3_PHYID018023 CID_6429105 Bisabola-1(6),10-dien-trans-2,3-diol B Bisabola-1(6),10-dien-trans-2,3-diol B CID_6429105 CC(=CCCC(C1CC=C([C@H]([C@@H]1O)O)C)C)C CC=CCCCCCC=C[C@H][C@@H]6O))O))C)))))C)))))C InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11?,13?,14-,15-/m1/s1 SDAWXTDBEYZMMX-UZVIJOLCSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID018024 CID_146020857 Eudesmol acetate Eudesmol acetate CID_146020857 CC(=O)OC1CC[C@@]2([C@@H]([C@@]1(C)O)C[C@@H](CC2)C(C)C)C CC=O)OCCC[C@@][C@@H][C@@]6C)O))C[C@@H]CC6))CC)C)))))C InChI=1S/C17H30O3/c1-11(2)13-6-8-16(4)9-7-15(20-12(3)18)17(5,19)14(16)10-13/h11,13-15,19H,6-10H2,1-5H3/t13-,14+,15?,16-,17-/m1/s1 CDDUPZLTXQTDNX-PFUJJPPESA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 CO;COC(C)=O IMPPAT3_PHYID018025 CID_123385 2,4-Dimethyl-1-heptene 2,4-Dimethyl-1-heptene CID_123385 CHEBI:141563 Molport-028-747-674 CCCC(CC(=C)C)C CCCCCC=C)C)))C InChI=1S/C9H18/c1-5-6-9(4)7-8(2)3/h9H,2,5-7H2,1,3-4H3 CZGAOHSMVSIJJZ-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID018026 CID_86776 2-Methyl-1-decanol 2-Methyl-1-decanol CID_86776 Molport-006-122-697 CCCCCCCCC(CO)C CCCCCCCCCCO))C InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-11(2)10-12/h11-12H,3-10H2,1-2H3 JZEUFFFBEMAJHS-UHFFFAOYSA-N CO IMPPAT3_PHYID018027 CID_5365570 (Z)6,(Z)9-Pentadecadien-1-ol (Z)6,(Z)9-Pentadecadien-1-ol CID_5365570 CCCCC/C=C\C/C=C\CCCCCO CCCCC/C=C\C/C=C\CCCCCO InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,9-10,16H,2-5,8,11-15H2,1H3/b7-6-,10-9- AVCYGYFZVWNDGB-HZJYTTRNSA-N C/C=C\C;CO IMPPAT3_PHYID018028 DRAWN_109 cis-Pinocamphone cis-Pinocamphone O=C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C O=CC[C@@H]C[C@H][C@H]6C))C4C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 MQPHVIPKLRXGDJ-GJMOJQLCSA-N CC1CC2CC(C1)C2 OC1CC2CC(C1)C2 O=C1CC2CC(C1)C2 CC(=O)C IMPPAT3_PHYID018029 CHEMSPIDER_96743 cis-4-Caranone cis-4-Caranone C[C@@H]1C[C@H]2[C@@H](CC1=O)C2(C)C C[C@@H]C[C@H][C@@H]CC6=O)))C3C)C InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 ABSCYWMYRVUUIC-GJMOJQLCSA-N CC1CCC2CC2C1 OC1CCC2CC2C1 O=C1CCC2CC2C1 CC(=O)C IMPPAT3_PHYID018030 CID_562417 6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene 6-Isopropenyl-3-methoxymethoxy-3-methyl-cyclohexene CID_562417 COCOC1(C)CCC(C=C1)C(=C)C COCOCC)CCCC=C6))C=C)C InChI=1S/C12H20O2/c1-10(2)11-5-7-12(3,8-6-11)14-9-13-4/h5,7,11H,1,6,8-9H2,2-4H3 ZODPWVRIVFMQFH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COCOC;CC=CC;C=C(C)C IMPPAT3_PHYID018031 DRAWN_25 (±)-Debromofiliformin (±)-Debromofiliformin Cc1ccc2c(c1)O[C@@]1([C@@H]([C@@]2(C)CC1)C)C Ccccccc6)O[C@@][C@@H][C@@]6C)CC5)))C))C InChI=1S/C15H20O/c1-10-5-6-12-13(9-10)16-15(4)8-7-14(12,3)11(15)2/h5-6,9,11H,7-8H2,1-4H3/t11-,14-,15+/m1/s1 KTFYXLCHBBZWNO-DFBGVHRSSA-N C1CCC2C(C1)CC1CCC2C1 C1CCC2C3CCC(C3)OC2C1 c1ccc2c(c1)OC1CCC2C1 cOC IMPPAT3_PHYID018032 CID_11745938 Chromolaenin Chromolaenin CID_11745938 Cc1ccc2c(-c3c(C)coc3C[C@H]2C)c1 Cccccc-ccC)coc5C[C@H]9C))))))))c6 InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 CTILMUMVHPOCNU-SNVBAGLBSA-N C1CCC2C(C1)CCC1CCCC12 C1CCC2C(C1)CCC1OCCC12 c1ccc2c(c1)CCc1occc1-2 coc IMPPAT3_PHYID018033 DRAWN_154 4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl 4-H furo [2,3-b][1]benzopyran-4-one,2,3,dihydro-2,2,3,3-tetramethyl O=c1c2ccccc2oc2c1C(C)(C)C(O2)(C)C O=ccccccc6occ%10CC)C)CO5)C)C InChI=1S/C15H16O3/c1-14(2)11-12(16)9-7-5-6-8-10(9)17-13(11)18-15(14,3)4/h5-8H,1-4H3 ZDFKCYGYOJYXJU-UHFFFAOYSA-N CC1C2CCCCC2CC2CCCC21 OC1C2CCCCC2OC2OCCC21 O=c1c2c(oc3ccccc13)OCC2 c=O;coc;cOC IMPPAT3_PHYID018034 CID_6434253 24,25-Dihydroxycholecalciferol 24,25-Dihydroxycholecalciferol CID_6434253 CHEMBL47183 0AXX2V8L5Z SCHEMBL1242915 Molport-006-128-225 O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)O)C)C)/C1 O[C@H]CCC=C)/C=C\C=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]CCCCO)C)C))O))))C))))))C))))))))/C6 InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1 FCKJYANJHNLEEP-SRLFHJKTSA-N CC1CCCCC1CCC1CCCC2CCCC21 CC1CCCCC1CCC1CCCC2CCCC21 C=C1CCCCC1=CC=C1CCCC2CCCC12 CO;C=C(C)/C(=C\C=C(/C)C)C IMPPAT3_PHYID018035 CID_519402 2,3-Dimethylundecane 2,3-Dimethylundecane CID_519402 CCCCCCCCC(C(C)C)C CCCCCCCCCCC)C))C InChI=1S/C13H28/c1-5-6-7-8-9-10-11-13(4)12(2)3/h12-13H,5-11H2,1-4H3 QSSUTSOGIQHRIU-UHFFFAOYSA-N IMPPAT3_PHYID018036 CHEMSPIDER_468961 1-Methyl-4-(1-acetoxy-1-methylethyl)-cyclohex-2-enol 1-Methyl-4-(1-acetoxy-1-methylethyl)-cyclohex-2-enol CC(=O)OC(C1CCC(C=C1)(C)O)(C)C CC=O)OCCCCCC=C6))C)O)))))C)C InChI=1S/C12H20O3/c1-9(13)15-11(2,3)10-5-7-12(4,14)8-6-10/h5,7,10,14H,6,8H2,1-4H3 WMXMTKFKYOOQOL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;CC=CC;CO IMPPAT3_PHYID018037 CID_17502 5,8-Dimethylquinoline 5,8-Dimethylquinoline CID_17502 Cc1ccc(c2c1nccc2)C Ccccccc6nccc6))))))C InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3 VVLZEQKZPNOPNS-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NCCCC2C1 c1ccc2ncccc2c1 cnc IMPPAT3_PHYID018038 CID_595940 1,3,4-Trimethyladamantane 1,3,4-Trimethyladamantane CID_595940 CC1C2CC3CC1(C)CC(C2)(C3)C CCCCCCC6C)CCC8)C6)C InChI=1S/C13H22/c1-9-11-4-10-5-12(2,7-11)8-13(9,3)6-10/h9-11H,4-8H2,1-3H3 BWGAFPQRFLNCLN-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID018039 CID_5364412 2-Methyl-Z,Z-3,13-octadecadienol 2-Methyl-Z,Z-3,13-octadecadienol CID_5364412 CCCC/C=C\CCCCCCCC/C=C\C(CO)C CCCC/C=C\CCCCCCCC/C=C\CCO))C InChI=1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20/h6-7,16-17,19-20H,3-5,8-15,18H2,1-2H3/b7-6-,17-16- ZIOOKYHAOBSYOH-DNNFRFAMSA-N C/C=C\C;CO IMPPAT3_PHYID018040 CID_9224 Thieno[2,3-c]pyridine Thieno[2,3-c]pyridine CID_9224 C2A49UZQ9T Molport-003-844-366 c1ncc2c(c1)ccs2 cncccc6)ccs5 InChI=1S/C7H5NS/c1-3-8-5-7-6(1)2-4-9-7/h1-5H GDQBPBMIAFIRIU-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCSC2CN1 c1cc2ccsc2cn1 csc;cnc IMPPAT3_PHYID018041 CID_33599 Diisodecyl phthalate Diisodecyl phthalate CID_33599 CHEMBL3183266 ZINC000004655189 WF93T741QI SCHEMBL22307 Molport-003-939-118 CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C CCCCCCCCCOC=O)cccccc6C=O)OCCCCCCCCC)C))))))))))))))))))))))))))C InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3 ZVFDTKUVRCTHQE-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID018042 CID_549994 1-Bromo-11-iodoundecane 1-Bromo-11-iodoundecane CID_549994 BrCCCCCCCCCCCI BrCCCCCCCCCCCI InChI=1S/C11H22BrI/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2 YIAXRTMSPXAUAF-UHFFFAOYSA-N CBr;CI IMPPAT3_PHYID018043 CID_173058 Methyl abietate Methyl abietate CID_173058 CHEMBL509586 ZINC000002162184 BY54I7IT3L SCHEMBL316225 Molport-006-110-824 COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C COC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CC)C))))))))))C InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 OVXRPXGVKBHGQO-UYWIDEMCSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=CC2=CCC3CCCCC3C2CC1 COC(C)=O;CC=C(C)C=C(C)C IMPPAT3_PHYID018044 CID_620519 Pimara-7,15-dien-3-ol Pimara-7,15-dien-3-ol CID_620519 C=CC1(C)CCC2C(=CCC3C2(C)CCC(C3(C)C)O)C1 C=CCC)CCCC=CCCC6C)CCCC6C)C))O))))))))C6 InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3 BLRQCWSOICYRPH-UHFFFAOYSA-N C1CCC2C(C1)CCC1CCCCC12 C1CCC2C(C1)CCC1CCCCC12 C1=C2CCCCC2C2CCCCC2C1 C=CC;CC=C(C)C;CO IMPPAT3_PHYID018045 DRAWN_78 (7r)-trans,trans-Nepetalactone (7r)-trans,trans-Nepetalactone C[C@@H]1CC[C@H]2[C@H]1C(=O)OC=C2C C[C@@H]CC[C@H][C@H]5C=O)OC=C6C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m1/s1 ZDKZHVNKFOXMND-VDAHYXPESA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OC=CC2CCCC12 CC1=COC(=O)CC1 IMPPAT3_PHYID018046 CID_78006 1-Methyl-1,4-cyclohexadiene 1-Methyl-1,4-cyclohexadiene CID_78006 ZINC000001699512 C2C4JK5I2M SCHEMBL335750 Molport-003-960-199 CC1=CCC=CC1 CC=CCC=CC6 InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3 QDXQAOGNBCOEQX-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCC=CC1 CC=C(C)C;CC=CC IMPPAT3_PHYID018047 CID_17141 Terpin hydrate Terpin hydrate CID_17141 CHEMBL2105614 SCHEMBL2487459 Molport-027-947-803 CC1(O)CCC(CC1)C(O)(C)C.O CCO)CCCCC6))CO)C)C.O InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2 JGKJMBOJWVAMIJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;O IMPPAT3_PHYID018048 CID_549482 4-(2,2-Dimethyl-6-methylenecyclohexyl)butanal 4-(2,2-Dimethyl-6-methylenecyclohexyl)butanal CID_549482 O=CCCCC1C(=C)CCCC1(C)C O=CCCCCC=C)CCCC6C)C InChI=1S/C13H22O/c1-11-7-6-9-13(2,3)12(11)8-4-5-10-14/h10,12H,1,4-9H2,2-3H3 LEXVMOJLXLEPJE-UHFFFAOYSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC=O;C=C(C)C IMPPAT3_PHYID018049 CID_580068 5,5,8A-Trimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene 5,5,8a-Trimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene CID_580068 CC1(C)CCCC2(C1=CCCO2)C CCC)CCCCC6=CCCO6)))))C InChI=1S/C12H20O/c1-11(2)7-5-8-12(3)10(11)6-4-9-13-12/h6H,4-5,7-9H2,1-3H3 IKVLZMXNHQYWMF-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=C2CCCCC2OCC1 CC=C(C)C;COC IMPPAT3_PHYID018050 CID_72710758 (+)-Dolichodial (+)-Dolichodial CID_72710758 U9LTD4M4UI O=CC(=C)[C@@H]1CC[C@H]([C@@H]1C=O)C O=CC=C)[C@@H]CC[C@H][C@@H]5C=O)))C InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m1/s1 BORBLDJNKYHVJP-JEZHCXPESA-N C1CCCC1 C1CCCC1 C1CCCC1 C=C(C)C=O;CC=O IMPPAT3_PHYID018051 CID_5363101 2-[4-Methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde 2-[4-Methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde CID_5363101 O=CC1=C(CCCC1)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C O=CC=CCCCC6))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C InChI=1S/C23H32O/c1-18(9-7-13-20-11-5-6-12-21(20)17-24)14-15-22-19(2)10-8-16-23(22,3)4/h7,9,13-15,17H,5-6,8,10-12,16H2,1-4H3/b13-7+,15-14+,18-9+ LGIKFBYSSJHCQR-ALLKAYEBSA-N C(CCCC1CCCCC1)CCC1CCCCC1 C(CCCC1CCCCC1)CCC1CCCCC1 C(=CC=CC1=CCCCC1)C=CC1=CCCCC1 CC(=C(/C=C/C(C)=C/C=C/C(=C(C=O)C)C)C)C IMPPAT3_PHYID018052 DRAWN_83 Pygmaein Pygmaein COc1c(=O)ccccc1C(C)C COcc=O)ccccc7CC)C InChI=1S/C11H14O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-8H,1-3H3 RYGCRVNKQRUAPU-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=c1cccccc1 cOC;c=O IMPPAT3_PHYID018053 DRAWN_80 Occidentalol acetate Occidentalol acetate C#COC([C@@H]1CC[C@H]2[C@@H](C1)C(=CC=C2)C)(C)C C#COC[C@@H]CC[C@H][C@@H]C6)C=CC=C6)))C)))))))C)C InChI=1S/C16H22O/c1-5-17-16(3,4)14-10-9-13-8-6-7-12(2)15(13)11-14/h1,6-8,13-15H,9-11H2,2-4H3/t13-,14+,15-/m0/s1 RDKJKQONFAQCNP-ZNMIVQPWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2C=C1 C#COC;CC1=CC=CCC1 IMPPAT3_PHYID018054 CID_110898 2-Isopropenyl-5-methylhex-4-enal 2-Isopropenyl-5-methylhex-4-enal CID_110898 O=CC(C(=C)C)CC=C(C)C O=CCC=C)C))CC=CC)C InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3 PAIVGFRXYIGODL-UHFFFAOYSA-N CC=O;C=C(C)C;CC=C(C)C IMPPAT3_PHYID018055 CID_6429195 Myrtenyl formate Myrtenyl formate CID_6429195 O=COCC1=CCC2CC1C2(C)C O=COCC=CCCCC6C4C)C InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3 QHPJGDWWLWJMPM-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 COC=O;CC=C(C)C IMPPAT3_PHYID018056 DRAWN_21 1,3,5-Bisabolatrien-7-ol 1,3,5-Bisabolatrien-7-ol CC(CCC[C@@](c1ccc(cc1)C)(O)C)C CCCCC[C@@]cccccc6))C)))))O)C)))))C InChI=1S/C15H24O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h7-10,12,16H,5-6,11H2,1-4H3/t15-/m0/s1 JBDWWZBHYDHBBW-HNNXBMFYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CO IMPPAT3_PHYID018057 DRAWN_42 Dihydroedulan Dihydroedulan CC1CCC2C(O1)(C)C=CCC2(C)C CCCCCCO6)C)C=CCC6C)C InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3 IVTQSEFLDHBCDZ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2OCCCC2C1 C1=CC2OCCCC2CC1 CC=CC;COC IMPPAT3_PHYID018058 DRAWN_51 Junicedranone Junicedranone O=C1C[C@]23[C@]([C@@]1(C)CC2)(C)CCCC3(C)C O=CC[C@][C@][C@@]5C)CC5)))C)CCCC6C)C InChI=1S/C15H24O/c1-12(2)6-5-7-14(4)13(3)8-9-15(12,14)10-11(13)16/h5-10H2,1-4H3/t13-,14+,15+/m0/s1 IPBMEIKAKOEQLM-RRFJBIMHSA-N CC1CC23CCCCC2C1CC3 OC1CC23CCCCC2C1CC3 O=C1CC23CCCCC2C1CC3 CC(=O)C IMPPAT3_PHYID018059 CID_5357157 Z-Nerolidyl acetate Z-Nerolidyl acetate CID_5357157 C=CC(OC(=O)C)(CC/C=C(\CCC=C(C)C)/C)C C=CCOC=O)C)))CC/C=C\CCC=CC)C)))))/C)))))C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12- PRNJXUQTUSFYLV-QINSGFPZSA-N C=CC;COC(C)=O;C/C=C(\C)C;CC=C(C)C IMPPAT3_PHYID018060 CID_12794028 (Z)-2-Heptenyl acetate (Z)-2-Heptenyl acetate CID_12794028 CCCC/C=C\COC(=O)C CCCC/C=C\COC=O)C InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6- AWCPMVVOGVEPRC-SREVYHEPSA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID018061 CID_6428959 4-Oxodecanal 4-Oxodecanal CID_6428959 CCCCCCC(=O)CCC=O CCCCCCC=O)CCC=O InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h9H,2-8H2,1H3 UKCSOARNKKNOCN-UHFFFAOYSA-N CC=O;CC(C)=O IMPPAT3_PHYID018062 CID_6430164 (E)-5-Hexadecenal (E)-5-Hexadecenal CID_6430164 CCCCCCCCCC/C=C/CCCC=O CCCCCCCCCC/C=C/CCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h11-12,16H,2-10,13-15H2,1H3/b12-11+ XVWSFDAKJCLUGG-VAWYXSNFSA-N CC=O;C/C=C/C IMPPAT3_PHYID018063 CID_5370092 3,5,9-Trimethyl-deca-2,4,8-trien-1-ol 3,5,9-Trimethyl-deca-2,4,8-trien-1-ol CID_5370092 OC/C=C(/C=C(/CCC=C(C)C)\C)\C OC/C=C/C=C/CCC=CC)C)))))\C)))\C InChI=1S/C13H22O/c1-11(2)6-5-7-12(3)10-13(4)8-9-14/h6,8,10,14H,5,7,9H2,1-4H3/b12-10+,13-8+ PHNBLUQWEMSGKH-PJCPOQCISA-N CO;C/C=C(C)/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID018064 CID_609506 1,3-Dimethyl-5,7-di-n-propyladamantane 1,3-Dimethyl-5,7-di-n-propyladamantane CID_609506 CCCC12CC3(CCC)CC(C2)(CC(C1)(C3)C)C CCCCCCCCC)))CCC6)CCC8)C6)C)))C InChI=1S/C18H32/c1-5-7-17-10-15(3)9-16(4,11-17)13-18(12-15,14-17)8-6-2/h5-14H2,1-4H3 WNMVIAVIVLKVQY-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 IMPPAT3_PHYID018065 CID_5374651 2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)- 2-Oxetanone, 4-(2,6,8-trimethyl-1,5-nonadienyl)- CID_5374651 CC(C/C(=C/CC/C(=C/C1CC(=O)O1)/C)/C)C CCC/C=C/CC/C=C/CCC=O)O4)))))/C)))))/C)))C InChI=1S/C15H24O2/c1-11(2)8-12(3)6-5-7-13(4)9-14-10-15(16)17-14/h6,9,11,14H,5,7-8,10H2,1-4H3/b12-6+,13-9+ ORDKFPCMUNXMSK-IWFZMGPQSA-N CC1CCC1 OC1CCO1 O=C1CCO1 C/C=C(/C)C;O=C1CCO1 IMPPAT3_PHYID018066 CID_5371301 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone CID_5371301 CC(=C)/C=C/C1(C)C(=O)CCCC1(C)C CC=C)/C=C/CC)C=O)CCCC6C)C InChI=1S/C14H22O/c1-11(2)8-10-14(5)12(15)7-6-9-13(14,3)4/h8,10H,1,6-7,9H2,2-5H3/b10-8+ BUIXYBRVJFSDRY-CSKARUKUSA-N CC1CCCCC1 OC1CCCCC1 O=C1CCCCC1 C=C(C)/C=C/C;CC(=O)C IMPPAT3_PHYID018067 CID_91702010 Succinic acid, dodec-9-yn-1-yl hexyl ester Succinic acid, dodec-9-yn-1-yl hexyl ester CID_91702010 CCCCCCOC(=O)CCC(=O)OCCCCCCCCC#CCC CCCCCCOC=O)CCC=O)OCCCCCCCCC#CCC InChI=1S/C22H38O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h3-4,6,8-20H2,1-2H3 RHWFIEZEQJPTFR-UHFFFAOYSA-N COC(C)=O;CC#CC IMPPAT3_PHYID018068 CID_530340 Methyl 18-methylnonadecanoate Methyl 18-methylnonadecanoate CID_530340 Molport-035-882-160 COC(=O)CCCCCCCCCCCCCCCCC(C)C COC=O)CCCCCCCCCCCCCCCCCC)C InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23-3/h20H,4-19H2,1-3H3 IVHQIMJNEKWLSS-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID018069 CID_14574252 Heptadecyl trifluoroacetate Heptadecyl trifluoroacetate CID_14574252 CCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F CCCCCCCCCCCCCCCCCOC=O)CF)F)F InChI=1S/C19H35F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18(23)19(20,21)22/h2-17H2,1H3 CDOYOXVOYRQINU-UHFFFAOYSA-N COC(C)=O;CF IMPPAT3_PHYID018070 CID_534557 1,9-Dodecadiene 1,9-Dodecadiene CID_534557 CCC=CCCCCCCC=C CCC=CCCCCCCC=C InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3,6,8H,1,4-5,7,9-12H2,2H3 NXAAKAVSSNVOKK-UHFFFAOYSA-N C=CC;CC=CC IMPPAT3_PHYID018071 CID_11095734 (+)-Aromadendrene (+)-Aromadendrene CID_11095734 CHEMBL2269083 ZINC000049708061 SCHEMBL61622 Molport-002-526-860 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C C[C@@H]CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1 ITYNGVSTWVVPIC-XVIXHAIJSA-N CC1CCC2CC2C2CCCC12 CC1CCC2CC2C2CCCC12 C=C1CCC2CC2C2CCCC12 C=C(C)C IMPPAT3_PHYID018072 CID_593886 1-Methyl-3-[2-(1-methylethylidene)cyclopropyl]benzene 1-Methyl-3-[2-(1-methylethylidene)cyclopropyl]benzene CID_593886 Cc1cccc(c1)C1CC1=C(C)C Ccccccc6)CCC3=CC)C InChI=1S/C13H16/c1-9(2)12-8-13(12)11-6-4-5-10(3)7-11/h4-7,13H,8H2,1-3H3 CAFLEGYVELRRKU-UHFFFAOYSA-N CC1CC1C1CCCCC1 CC1CC1C1CCCCC1 C=C1CC1c1ccccc1 CC(C)=C1CC1 IMPPAT3_PHYID018073 CID_73891 4-Nitrophenyl palmitate 4-Nitrophenyl palmitate CID_73891 CHEBI:85645 Molport-003-938-955 CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-] CCCCCCCCCCCCCCCC=O)Occcccc6))[N+]=O)[O-] InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3 LVZSQWIWCANHPF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(C)=O;c[N+](=O)[O-] IMPPAT3_PHYID018074 CID_564376 Tricyclo[3.2.2.0]nonane-2-carboxylic acid Tricyclo[3.2.2.0]nonane-2-carboxylic acid CID_564376 OC(=O)C1CCC23C1(CC2)CC3 OC=O)CCCCC5CC4))CC4 InChI=1S/C10H14O2/c11-8(12)7-1-2-9-3-5-10(7,9)6-4-9/h7H,1-6H2,(H,11,12) BVXPOAYLAHDJDI-UHFFFAOYSA-N C1CC23CCC2(C1)CC3 C1CC23CCC2(C1)CC3 C1CC23CCC2(C1)CC3 CC(=O)O IMPPAT3_PHYID018075 CID_91753606 Caryophylla-4(12),8(13)-dien-5-ol Caryophylla-4(12),8(13)-dien-5-ol CID_91753606 OC1CCC(=C)[C@@H]2[C@@H](CCC1=C)C(C2)(C)C OCCCC=C)[C@@H][C@@H]CCC9=C))))CC4)C)C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14?/m1/s1 CIIYOYPOMGIECX-ZFXTZCCVSA-N CC1CCCC(C)C2CCC2CC1 CC1CCCC(C)C2CCC2CC1 C=C1CCCC(=C)C2CCC2CC1 CO;C=C(C)C IMPPAT3_PHYID018076 CID_557531 14-Octadecenal 14-Octadecenal CID_557531 CCCC=CCCCCCCCCCCCCC=O CCCC=CCCCCCCCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-5,18H,2-3,6-17H2,1H3 UCOKZPLTBAPPTF-UHFFFAOYSA-N CC=O;CC=CC IMPPAT3_PHYID018077 CID_101741203 Carexane c Carexane C CID_101741203 COc1cc(O)c2c(c1)C(=O)[C@@]1([C@@H](C2)C(c2c1cccc2)(C)C)O COcccO)ccc6)C=O)[C@@][C@@H]C6)Ccc5cccc6))))))C)C)))O InChI=1S/C20H20O4/c1-19(2)14-6-4-5-7-15(14)20(23)17(19)10-12-13(18(20)22)8-11(24-3)9-16(12)21/h4-9,17,21,23H,10H2,1-3H3/t17-,20+/m0/s1 WCFDSFKWIUXBOY-FXAWDEMLSA-N CC1C2CCCCC2CC2CC3CCCCC3C21 OC1C2CCCCC2CC2CC3CCCCC3C21 O=C1c2ccccc2CC2Cc3ccccc3C12 cOC;cO;cC(=O)C;CO IMPPAT3_PHYID018078 CID_101666840 Kanzonol f Kanzonol F CID_101666840 CHEMBL4638927 ZINC000085955994 COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc3c(c2)OC(C=C3)(C)C)cc(c1CC=C(C)C)O COcccOC[C@@H][C@H]6Occ5cccc6)OCC=C6))C)C)))))))))))))ccc6CC=CC)C)))))O InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25+/m0/s1 SVHCNENPWOPFOI-AVRWGWEMSA-N C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31 cOC;cC=CC;CC=C(C)C;cO IMPPAT3_PHYID018079 CID_443166 (+)-Neoisodihydrocarveol (+)-Neoisodihydrocarveol CID_443166 CHEBI:50232 ZINC000000967811 A3V1C5WF34 SCHEMBL15012397 CC(=C)[C@@H]1CC[C@@H]([C@@H](C1)O)C CC=C)[C@@H]CC[C@@H][C@@H]C6)O))C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 KRCZYMFUWVJCLI-IVZWLZJFSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID018080 CID_101673680 [(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate [(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate CID_101673680 CC(=O)OC/C(=C\CCC(=C)[C@@H]1CCC(=CC1)C)/C CC=O)OC/C=C\CCC=C)[C@@H]CCC=CC6))C)))))))))/C InChI=1S/C17H26O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8,17H,3,5,7,9-12H2,1-2,4H3/b14-6-/t17-/m0/s1 BSYWXGDMWUUHDZ-ZRBJYGNNSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 COC(C)=O;C/C=C(\C)C;C=C(C)C;CC=C(C)C IMPPAT3_PHYID018081 CID_6428573 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol CID_6428573 CHEMBL2252948 CHEBI:132839 ZINC000000391156 2U90CGE5DT SCHEMBL111540 C=C[C@]1(C)CC[C@@H](O1)C(O)(C)C C=C[C@]C)CC[C@@H]O5)CO)C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1 BRHDDEIRQPDPMG-PSASIEDQSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;CO;COC IMPPAT3_PHYID018082 CID_527032 Chrysanthenol Chrysanthenol CID_527032 CC1=CCC2C(C1C2(C)C)O CC=CCCCC6C4C)C)))O InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3 IRZWAJHUWGZMMT-UHFFFAOYSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1=CC2CC(C1)C2 CC=C(C)C;CO IMPPAT3_PHYID018083 CID_6857559 Sandal Sandal CID_6857559 OC/C(=C\CC[C@]1(C)C2CC3C1(C)C3C2)/C OC/C=C\CC[C@]C)CCCC5C)C3C6))))))))))/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12?,13?,14-,15?/m1/s1 PDEQKAVEYSOLJX-WTFAMLOTSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 CO;C/C=C(\C)C IMPPAT3_PHYID018084 CID_13304977 4(15),5,10(14)-Germacratrien-1-ol 4(15),5,10(14)-Germacratrien-1-ol CID_13304977 Molport-039-338-364 C=C1/C=C/[C@@H](CCC(=C)[C@H](CC1)O)C(C)C C=C/C=C/[C@@H]CCC=C)[C@H]CC%10))O)))))CC)C InChI=1S/C15H24O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,11,14-16H,3-4,6-7,9-10H2,1-2H3/b8-5+/t14-,15-/m0/s1 OSSWBZXPRYZGRO-QKNOVVFDSA-N CC1CCCCCC(C)CCC1 CC1CCCCCC(C)CCC1 C=C1C=CCCCC(=C)CCC1 C=C(C)/C=C/C;C=C(C)C;CO IMPPAT3_PHYID018085 CID_12618691 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, trans- 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, trans- CID_12618691 CHEMBL451087 ZINC000005158402 5GXE2SU4ZN Molport-006-118-565 CC(=C)[C@H]1CC[C@](C=C1)(C)O CC=C)[C@H]CC[C@]C=C6))C)O InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1 MKPMHJQMNACGDI-NXEZZACHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=CC;CO IMPPAT3_PHYID018086 CID_5463403 2-(Prop-1-en-1-yl)phenol 2-(Prop-1-en-1-yl)phenol CID_5463403 ZINC000002140904 3P9OH16T17 SCHEMBL1876846 Molport-001-790-001 C/C=C/c1ccccc1O C/C=C/cccccc6O InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-7,10H,1H3/b5-2+ WHGXZPQWZJUGEP-GORDUTHDSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cO;c/C=C/C IMPPAT3_PHYID018087 CID_596380 5-Allyl-2-methoxyphenol acetate 5-Allyl-2-methoxyphenol acetate CID_596380 C=CCc1ccc(c(c1)OC(=O)C)OC C=CCcccccc6)OC=O)C))))OC InChI=1S/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4,6-8H,1,5H2,2-3H3 ITFUXZJPFSNXBV-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C=CC;cOC(C)=O;cOC IMPPAT3_PHYID018088 CHEMSPIDER_30772324 (5ξ,8α)-Cedran-8-ol (5ξ,8α)-Cedran-8-ol Molport-002-510-824 C[C@@H]1CCC2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O C[C@@H]CCC[C@]5CC[C@@][C@H]C6)C7C)C)))C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14-,15+/m1/s1 SVURIXNDRWRAFU-CMUJWSKESA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID018089 DRAWN_77 Trans-labda-8(17),12-diene-15-ol-16-al trans-Labda-8(17),12-diene-15-ol-16-al CCC/C(=C\C[C@@]1(C)C(=C)CC[C@@]2(C1(C)CCCC2(C)C)C)/C=C CCC/C=C\C[C@@]C)C=C)CC[C@@]C6C)CCCC6C)C))))))C))))))))/C=C InChI=1S/C24H40/c1-9-12-20(10-2)14-17-22(6)19(3)13-18-23(7)21(4,5)15-11-16-24(22,23)8/h10,14H,2-3,9,11-13,15-18H2,1,4-8H3/b20-14-/t22-,23-,24?/m0/s1 QKOFQGRQRFFQRS-DTISQPJNSA-N CC1CCC2CCCCC2C1 CC1CCC2CCCCC2C1 C=C1CCC2CCCCC2C1 C=C/C(C)=C/C;C=C(C)C IMPPAT3_PHYID018090 CID_15560253 cis-beta-Guaiene cis-beta-Guaiene CID_15560253 CC(=C1CC[C@H](C2=C(C1)[C@H](C)CC2)C)C CC=CCC[C@H]C=CC7)[C@H]C)CC5)))))C)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1 GIBQERSGRNPMEH-VXGBXAGGSA-N CC1CCCC2CCCC2C1 CC1CCCC2CCCC2C1 C=C1CCCC2=C(CCC2)C1 CC(=C(C)C)C IMPPAT3_PHYID018091 CID_11074926 Diepi-alpha-cedrene epoxide Diepi-alpha-cedrene epoxide CID_11074926 C[C@@H]1CC[C@@H]2[C@]31CC1OC1([C@H](C3)C2(C)C)C C[C@@H]CC[C@@H][C@@]5CCOC3[C@H]C7)C8C)C)))C InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12?,14?,15+/m1/s1 HZRFVTRTTXBHSE-XINGSWNJSA-N C1CC2CC3CC2(C1)CC1CC13 C1CC2CC3CC2(C1)CC1OC31 C1CC2CC3CC2(C1)CC1OC31 CC1OC1(C)C IMPPAT3_PHYID018092 CID_6973643 beta-Fenchyl alcohol beta-Fenchyl alcohol CID_6973643 ZINC000001850974 Y37DL02GI6|VME478566V O[C@H]1[C@]2(C)CC[C@H](C1(C)C)C2 O[C@H][C@]C)CC[C@H]C6C)C))C5 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 IAIHUHQCLTYTSF-QXFUBDJGSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CO IMPPAT3_PHYID018093 CID_16212927 (1S,2S,3R,4S,6R,7R,8S)-1,2-Dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane (1S,2S,3R,4S,6R,7R,8S)-1,2-Dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane CID_16212927 CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]1[C@@H]([C@]21C)C3)C)C CC[C@@H]CC[C@][C@H][C@@H]6[C@@H][C@@H][C@]63C))C5)))))C)))))C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14?,15-/m0/s1 XBWACJDEQIZTPR-SQGKUSMWSA-N C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 C1CC2C3CC4C2C4C3C1 IMPPAT3_PHYID018094 CID_101316901 (1E,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene (1e,5e,8s,10r)-1,5-Dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene CID_101316901 C/C/1=C/C[C@@H](C[C@@H](CC/C(=C\CC1)/C)C(=C)C)C(=C)C C/C=C/C[C@@H]C[C@@H]CC/C=C\CC\%12)))/C))))C=C)C))))C=C)C InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3/b17-8-,18-11-/t19-,20+/m1/s1 CIJBIDDWTJGAAD-SPRGCWLUSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1=CCCCCCCC=CCC1 C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID018095 CID_75640 Pentylcyclopropane Pentylcyclopropane CID_75640 CCCCCC1CC1 CCCCCCCC3 InChI=1S/C8H16/c1-2-3-4-5-8-6-7-8/h8H,2-7H2,1H3 SUBUEDOPXXGMKP-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 IMPPAT3_PHYID018096 CAS_3650-28-0 1,4-Methano-1H-indene, octahydro-4-methyl-8-methylene-7-(1-methylethyl)-, [1S-(1α,3aβ,4α,7α,7aβ)]- 1,4-Methano-1H-indene, octahydro-4-methyl-8-methylene-7-(1-methylethyl)-, [1S-(1α,3aβ,4α,7α,7aβ)]- CC(C1CCC2(C3C1C(CC3)C2=C)C)C CCCCCCCC6CCC5))C5=C)))))C)))))C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3 VOBBUADSYROGAT-UHFFFAOYSA-N CC1C2CCC3C1CCCC23 CC1C2CCC3C1CCCC23 C=C1C2CCC3C1CCCC23 C=C(C)C IMPPAT3_PHYID018097 CID_534832 4-[3-Ethoxypropylamino]benzo-1,2,3-triazine 4-[3-Ethoxypropylamino]benzo-1,2,3-triazine CID_534832 CCOCCCNc1nnnc2c1cccc2 CCOCCCNcnnncc6cccc6 InChI=1S/C12H16N4O/c1-2-17-9-5-8-13-12-10-6-3-4-7-11(10)14-16-15-12/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14,15) QJIJVTGVVHURKY-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2NNNCC2C1 c1ccc2nnncc2c1 COC;cNC;cnnnc IMPPAT3_PHYID018098 DRAWN_36 (2E,6E)-Farnesyl benzoate (2E,6E)-Farnesyl benzoate C/C(=C\COC(=O)c1ccccc1)/CC/C=C(/CCC=C(C)C)\C C/C=C\COC=O)cccccc6))))))))))/CC/C=C/CCC=CC)C)))))\C InChI=1S/C22H30O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-24-22(23)21-14-6-5-7-15-21/h5-7,10,12,14-16H,8-9,11,13,17H2,1-4H3/b19-12+,20-16+ IBDUXGXSPANFLU-YEFHWUCQSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 C/C=C(\C)C;cC(=O)OC;C/C=C(/C)C;CC=C(C)C IMPPAT3_PHYID018099 DRAWN_147 3-Exo-Acetoxy-borneol 3-exo-Acetoxy-borneol CC(=O)OC1C(O)C2(C(C1CC2)(C)C)C CC=O)OCCO)CCC5CC5)))C)C))C InChI=1S/C12H20O3/c1-7(13)15-9-8-5-6-12(4,10(9)14)11(8,2)3/h8-10,14H,5-6H2,1-4H3 VLAWFCRDSXWJOV-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 COC(C)=O;CO IMPPAT3_PHYID018100 CID_101622747 [(1S,2R,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate [(1S,2R,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate CID_101622747 CC(=O)O[C@@H]1[C@H]2CC[C@@]([C@H]1OC(=O)C)(C2(C)C)C CC=O)O[C@@H][C@H]CC[C@@][C@H]6OC=O)C))))C5C)C))C InChI=1S/C14H22O4/c1-8(15)17-11-10-6-7-14(5,13(10,3)4)12(11)18-9(2)16/h10-12H,6-7H2,1-5H3/t10-,11-,12+,14+/m1/s1 CZVBVENFASJLSO-NMKXLXIOSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1CC2CCC1C2 CC(=O)OC IMPPAT3_PHYID018101 DRAWN_145 Alpha-longipinen-7beta-ol alpha-Longipinen-7beta-ol CC1=CCC2C3C1C2(C)CC[C@@H](C3(C)C)O CC=CCCCC6C4C)CC[C@@H]C7C)C))O InChI=1S/C15H24O/c1-9-5-6-10-13-12(9)15(10,4)8-7-11(16)14(13,2)3/h5,10-13,16H,6-8H2,1-4H3/t10?,11-,12?,13?,15?/m0/s1 KTJNTCLZIKICCL-LDJXKFRGSA-N C1CCC2C3CCCC2C3C1 C1CCC2C3CCCC2C3C1 C1=CC2C3CCCCC2C3C1 CC=C(C)C;CO IMPPAT3_PHYID018102 CHEMSPIDER_24210708 6-Isopropyl-3-methyl-1-cyclohexen-1-ol 6-Isopropyl-3-methyl-1-cyclohexen-1-ol Molport-001-779-737 CC1CCC(C(=C1)O)C(C)C CCCCCC=C6)O))CC)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-9,11H,4-5H2,1-3H3 CCJSKHHLZKFPGH-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(O)C IMPPAT3_PHYID018103 CID_6428574 (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol CID_6428574 ZINC000002007587 N1ME467AVA SCHEMBL309186 C=C[C@@]1(C)CC[C@H](C(O1)(C)C)O C=C[C@@]C)CC[C@H]CO6)C)C))O InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 BCTBAGTXFYWYMW-SCZZXKLOSA-N C1CCCCC1 C1CCOCC1 C1CCOCC1 COC;C=CC;CO IMPPAT3_PHYID018104 CID_6431475 Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, (2R,5R)-rel- 2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, (2R,5R)-rel- CID_6431475 C=C[C@@]1(C)CC[C@@H](O1)C(O)(C)C C=C[C@@]C)CC[C@@H]O5)CO)C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 BRHDDEIRQPDPMG-SCZZXKLOSA-N C1CCCC1 C1CCOC1 C1CCOC1 C=CC;CO;COC IMPPAT3_PHYID018105 CID_24513 1,1-Dimethoxydecane 1,1-Dimethoxydecane CID_24513 ZINC000001677800 9JJ0AU8EKL SCHEMBL531066 Molport-003-959-994 CCCCCCCCCC(OC)OC CCCCCCCCCCOC))OC InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3 NCRNCSZWOOYBQF-UHFFFAOYSA-N COC(C)OC IMPPAT3_PHYID018106 CID_143717 8-Hydroxycarvotanacetone 8-Hydroxycarvotanacetone CID_143717 CC1=CCC(CC1=O)C(O)(C)C CC=CCCCC6=O)))CO)C)C InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3 DJOOMNLGIUGRKD-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=C(C)C(=O)C;CO IMPPAT3_PHYID018107 CID_5362696 (2E,4E)-2,4-Decadien-1-ol (2E,4E)-2,4-Decadien-1-ol CID_5362696 ZINC000002560466 21KKW523R4 SCHEMBL295122 Molport-006-122-609 CCCCC/C=C/C=C/CO CCCCC/C=C/C=C/CO InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3/b7-6+,9-8+ NUBWFSDCZULDCI-BLHCBFLLSA-N C/C=C/C=C/C;CO IMPPAT3_PHYID018108 CID_12309006 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2Z)- 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2Z)- CID_12309006 ZINC000005132773 I511R3SL51 SCHEMBL11448674 C/C=C\C(=O)C1=C(C)C=CCC1(C)C C/C=C\C=O)C=CC)C=CCC6C)C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5- POIARNZEYGURDG-ALCCZGGFSA-N C1CCCCC1 C1CCCCC1 C1=CCCC=C1 C/C=C\C(=O)C1=C(C)C=CCC1 IMPPAT3_PHYID018109 CID_1551246 3,7-Dimethylocta-2,6-dienenitrile 3,7-Dimethylocta-2,6-dienenitrile CID_1551246 ZINC000001701190 W889CV0E9F SCHEMBL114124 Molport-000-722-706 N#C/C=C(/CCC=C(C)C)\C N#C/C=C/CCC=CC)C)))))\C InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+ HLCSDJLATUNSSI-JXMROGBWSA-N C/C(C)=C/C#N;CC=C(C)C IMPPAT3_PHYID018110 DRAWN_72 tau-Cadinene tau-Cadinene CC1=CC2C(CC1)C(=C)CC[C@H]2C(C)C CC=CCCCC6))C=C)CC[C@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14?,15?/m0/s1 WRHGORWNJGOVQY-NFOMZHRRSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC=C(C)C IMPPAT3_PHYID018111 CID_1201551 (+)-Epi-alpha-bisabolol (+)-Epi-alpha-bisabolol|alpha-Bisabolol, (+)-epi- CID_1201551 CHEMBL519167 CHEBI:68658 ZINC000000968461 U799YDE8BR SCHEMBL1245143 Molport-051-570-703 CC(=CCC[C@@]([C@@H]1CCC(=CC1)C)(O)C)C CC=CCC[C@@][C@@H]CCC=CC6))C)))))O)C)))))C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1 RGZSQWQPBWRIAQ-GJZGRUSLSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;CO IMPPAT3_PHYID018112 CHEMSPIDER_9920922 Caryolan-1-ol Caryolan-1-ol CHEMBL3120650 ZINC000005762533 2192AHI681|9Y50O7OH2E SCHEMBL15262040 C[C@]12CCC[C@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C C[C@@]CCC[C@]C6)O)[C@@H][C@@H]CC9))CC4)C)C InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 FUQAYSQLAOJBBC-PAPYEOQZSA-N C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 C1CC2CCC3CCC3C(C1)C2 CO IMPPAT3_PHYID018113 CID_5352885 4E-Dodecenyl acetate 4E-Dodecenyl acetate CID_5352885 CCCCCCC/C=C/CCCOC(=O)C CCCCCCC/C=C/CCCOC=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h9-10H,3-8,11-13H2,1-2H3/b10-9+ HVFBMRUBJRAFIN-MDZDMXLPSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018114 CID_522667 Cedran-8-ol Cedran-8-ol CID_522667 CHEMBL4303418 SCHEMBL107489 Molport-002-806-818 CC1CCC2C31CCC(C(C3)C2(C)C)(C)O CCCCCC5CCCCC6)C7C)C)))C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3 SVURIXNDRWRAFU-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID018115 CID_15431199 (1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene (1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene CID_15431199 Molport-003-937-426 C[C@@H]1CC[C@@H]2[C@H](C3=C1CC[C@H]3C)C2(C)C C[C@@H]CC[C@@H][C@H]C=C7CC[C@H]5C))))))C3C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10-,12-,14-/m1/s1 NUQDPKOFUKFKFD-BGOOENEXSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2=C(C1)C1CC1CCC2 CC(=C(C)C)C IMPPAT3_PHYID018116 CID_585032 Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl- Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl- CID_585032 O=C1CC(C)(C)CCC2=C(C1(C)C)CCC2 O=CCCC)C)CCC=CC8C)C))CCC5 InChI=1S/C15H24O/c1-14(2)9-8-11-6-5-7-12(11)15(3,4)13(16)10-14/h5-10H2,1-4H3 HMQOXQNOAWBPIS-UHFFFAOYSA-N CC1CCCCC2CCCC2C1 OC1CCCCC2CCCC2C1 O=C1CCCCC2=C(CCC2)C1 CC(=O)C;CC(=C(C)C)C IMPPAT3_PHYID018117 CID_600322 2,2,7,7-Tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-3-one 2,2,7,7-Tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-3-one CID_600322 O=C1C=CC2C3(C1(C)C)CCC(C3)C2(C)C O=CC=CCCC6C)C))CCCC5)C6C)C InChI=1S/C15H22O/c1-13(2)10-7-8-15(9-10)11(13)5-6-12(16)14(15,3)4/h5-6,10-11H,7-9H2,1-4H3 RKGKLJHVQKIFJZ-UHFFFAOYSA-N CC1CCC2CC3CCC2(C1)C3 OC1CCC2CC3CCC2(C1)C3 O=C1C=CC2CC3CCC2(C1)C3 CC=CC(=O)C IMPPAT3_PHYID018118 CID_85951 1-Chloro-2-isopropyl-5-methylcyclohexane 1-Chloro-2-isopropyl-5-methylcyclohexane CID_85951 WMY5AJ4LCF CC1CCC(C(C1)Cl)C(C)C CCCCCCC6)Cl))CC)C InChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3 OMLOJNNKKPNVKN-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CCl IMPPAT3_PHYID018119 CID_564746 Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl- Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl- CID_564746 C=CC1(C)CCC2C(C(=C)C1)CC2(C)C C=CCC)CCCCC=C)C7))CC4C)C InChI=1S/C15H24/c1-6-15(5)8-7-13-12(11(2)9-15)10-14(13,3)4/h6,12-13H,1-2,7-10H2,3-5H3 FITHEODIIYWPLM-UHFFFAOYSA-N CC1CCCCC2CCC12 CC1CCCCC2CCC12 C=C1CCCCC2CCC12 C=CC;C=C(C)C IMPPAT3_PHYID018120 CID_573073 7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene 7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene CID_573073 ICC1(C)C(C)CCC2(C1CCC2)C(=C)C ICCC)CC)CCCC6CCC5))))C=C)C InChI=1S/C15H25I/c1-11(2)15-8-5-6-13(15)14(4,10-16)12(3)7-9-15/h12-13H,1,5-10H2,2-4H3 FVNJNDVRBRPHIZ-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CI;C=C(C)C IMPPAT3_PHYID018121 CID_549585 4-Bromo-2-methylbut-1-ene 4-Bromo-2-methylbut-1-ene CID_549585 Molport-023-331-177 CC(=C)CCBr CC=C)CCBr InChI=1S/C5H9Br/c1-5(2)3-4-6/h1,3-4H2,2H3 IZMWJUPSQXIVDN-UHFFFAOYSA-N C=C(C)C;CBr IMPPAT3_PHYID018122 CID_103993 3',5'-Dihydroxyacetophenone 3',5'-Dihydroxyacetophenone CID_103993 CHEMBL507042 ZINC000002242686 KP7R433NNR SCHEMBL96189 Molport-000-154-543 CC(=O)c1cc(O)cc(c1)O CC=O)cccO)ccc6)O InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 WQXWIKCZNIGMAP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(C)=O;cO IMPPAT3_PHYID018123 CID_76134 4-(Diethylamino)benzonitrile 4-(Diethylamino)benzonitrile CID_76134 Molport-002-910-339 CCN(c1ccc(cc1)C#N)CC CCNcccccc6))C#N))))))CC InChI=1S/C11H14N2/c1-3-13(4-2)11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3 KMLGFOAKCYHXCQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC#N;cN(C)C IMPPAT3_PHYID018124 CID_271420 Benzoxazole, 2-(diethylamino)- Benzoxazole, 2-(diethylamino)- CID_271420 CCN(c1nc2c(o1)cccc2)CC CCNcncco5)cccc6))))))))CC InChI=1S/C11H14N2O/c1-3-13(4-2)11-12-9-7-5-6-8-10(9)14-11/h5-8H,3-4H2,1-2H3 LQGJLZVVRFSUBM-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CCC2OCNC2C1 c1ccc2ocnc2c1 cN(C)C;cnc;coc IMPPAT3_PHYID018125 CID_517740 2-Methyl 6-methylene 2-octene 2-Methyl 6-methylene 2-octene CID_517740 CCC(=C)CCC=C(C)C CCC=C)CCC=CC)C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7H,4-6,8H2,1-3H3 URHLAZIFTACBJA-UHFFFAOYSA-N C=C(C)C;CC=C(C)C IMPPAT3_PHYID018126 CID_6421054 Sulfurous acid, pentadecyl pentyl ester Sulfurous acid, pentadecyl pentyl ester CID_6421054 CCCCCCCCCCCCCCCOS(=O)OCCCCC CCCCCCCCCCCCCCCOS=O)OCCCCC InChI=1S/C20H42O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-24(21)22-19-17-6-4-2/h3-20H2,1-2H3 LPLKYFRPDNIOEL-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID018127 CID_86566 9-Methylnonadecane 9-Methylnonadecane CID_86566 CCCCCCCCCCC(CCCCCCCC)C CCCCCCCCCCCCCCCCCCC))))))))C InChI=1S/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3 FFVPRSKCTDQLBP-UHFFFAOYSA-N IMPPAT3_PHYID018128 CID_6420814 Oxalic acid, bis(6-ethyloct-3-yl) ester Oxalic acid, bis(6-ethyloct-3-yl) ester CID_6420814 CCC(OC(=O)C(=O)OC(CCC(CC)CC)CC)CCC(CC)CC CCCOC=O)C=O)OCCCCCC))CC)))))CC)))))))CCCCC))CC InChI=1S/C22H42O4/c1-7-17(8-2)13-15-19(11-5)25-21(23)22(24)26-20(12-6)16-14-18(9-3)10-4/h17-20H,7-16H2,1-6H3 BWIBVXYIDIZYFJ-UHFFFAOYSA-N COC(=O)C(=O)OC IMPPAT3_PHYID018129 CAS_21996-77-0 Di-epi-α-cedrene-(i) Di-epi-α-cedrene-(I) CC1C=CC23CC1C(C)(C)C2CCC3C CCC=CCCC6CC)C)C5CCC8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7-8,10-13H,5-6,9H2,1-4H3 KANBSDYNZJCGLT-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC23CCCC2CC(C1)C3 CC=CC IMPPAT3_PHYID018130 CID_543946 2-(4-Methylcyclohexyl)prop-2-en-1-ol 2-(4-Methylcyclohexyl)prop-2-en-1-ol CID_543946 OCC(=C)C1CCC(CC1)C OCC=C)CCCCCC6))C InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h8,10-11H,2-7H2,1H3 RYBQTIMCBUUSQQ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 CO;C=C(C)C IMPPAT3_PHYID018131 CID_442519 (+)-8-Hydroxycalamenene (+)-8-Hydroxycalamenene CID_442519 CHEBI:8 ZINC000004098432 WO6P8O31JY SCHEMBL4742053 CC([C@H]1CC[C@@H](c2c1cc(C)cc2O)C)C CC[C@H]CC[C@@H]cc6ccC)cc6O)))))))C)))))C InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1 FDMKIGKOMRSCAW-NWDGAFQWSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 cO IMPPAT3_PHYID018132 CID_617787 Naphthalene, 6-ethyl-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-7-(1-methylethenyl)- Naphthalene, 6-ethyl-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-7-(1-methylethenyl)- CID_617787 CCc1cc2c(cc1C(=C)C)C(C)(C)CCC2(C)C CCcccccc6C=C)C))))CC)C)CCC6C)C InChI=1S/C19H28/c1-8-14-11-16-17(12-15(14)13(2)3)19(6,7)10-9-18(16,4)5/h11-12H,2,8-10H2,1,3-7H3 IOOKJAMMWSNJHG-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 cC(=C)C IMPPAT3_PHYID018133 CID_537326 2,3-Dimethylnonadecane 2,3-Dimethylnonadecane CID_537326 CCCCCCCCCCCCCCCCC(C(C)C)C CCCCCCCCCCCCCCCCCCC)C))C InChI=1S/C21H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3/h20-21H,5-19H2,1-4H3 JXKFQCQTFUPIFF-UHFFFAOYSA-N IMPPAT3_PHYID018134 CID_550143 Cyclopropaneoctanal, 2-octyl- Cyclopropaneoctanal, 2-octyl- CID_550143 CCCCCCCCC1CC1CCCCCCCC=O CCCCCCCCCCC3CCCCCCCC=O InChI=1S/C19H36O/c1-2-3-4-5-8-11-14-18-17-19(18)15-12-9-6-7-10-13-16-20/h16,18-19H,2-15,17H2,1H3 CSYDLKXPSBGDIA-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 CC=O IMPPAT3_PHYID018135 CID_524432 (1-Methylnonyl)cyclohexane (1-Methylnonyl)cyclohexane CID_524432 CCCCCCCCC(C1CCCCC1)C CCCCCCCCCCCCCCC6))))))C InChI=1S/C16H32/c1-3-4-5-6-7-9-12-15(2)16-13-10-8-11-14-16/h15-16H,3-14H2,1-2H3 XMDXQLIFVIVRKI-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID018136 CID_551402 6-Tetradecanesulfonic acid, butyl ester 6-Tetradecanesulfonic acid, butyl ester CID_551402 CCCCCCCCC(S(=O)(=O)OCCCC)CCCCC CCCCCCCCCS=O)=O)OCCCC))))))CCCCC InChI=1S/C18H38O3S/c1-4-7-10-11-12-14-16-18(15-13-8-5-2)22(19,20)21-17-9-6-3/h18H,4-17H2,1-3H3 IUOLOMPNSNUSAF-UHFFFAOYSA-N COS(C)(=O)=O IMPPAT3_PHYID018137 CID_143269 Heneicosane, 11-decyl- Heneicosane, 11-decyl- CID_143269 CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC CCCCCCCCCCCCCCCCCCCCC))))))))))CCCCCCCCCC InChI=1S/C31H64/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h31H,4-30H2,1-3H3 BCWYKEQUGMQGAP-UHFFFAOYSA-N IMPPAT3_PHYID018138 CID_91745377 Testosterone-17beta-cypionate-3-methyloxime Testosterone-17beta-cypionate-3-methyloxime CID_91745377 CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCC1CCCC1)C)C CO/N=C\CC[C@]C=C\6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5OC=O)CCCCCCC5)))))))))))))C)))))))))C InChI=1S/C28H43NO3/c1-27-16-14-21(29-31-3)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)32-26(30)13-8-19-6-4-5-7-19/h18-19,22-25H,4-17H2,1-3H3/b29-21+/t22-,23-,24-,25-,27-,28-/m0/s1 XZRZWUAVVGQJLU-WDKZWQIWSA-N CC(CCC1CCCC1)CC1CCC2C1CCC1C3CCC(C)CC3CCC21 NC1CCC2C(CCC3C2CCC2C(OC(O)CCC4CCCC4)CCC23)C1 N=C1C=C2CCC3C(CCC4C(OC(=O)CCC5CCCC5)CCC43)C2CC1 CO/N=C(\C)C=C(C)C;CC(=O)OC IMPPAT3_PHYID018139 CID_141615 Thiophene, 2-methoxy-5-methyl- Thiophene, 2-methoxy-5-methyl- CID_141615 COc1ccc(s1)C COccccs5)C InChI=1S/C6H8OS/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3 RULFUZCLYMDADI-UHFFFAOYSA-N C1CCCC1 C1CCSC1 c1ccsc1 cOC;csc IMPPAT3_PHYID018140 CHEMSPIDER_474909 1-IODOTRIDECANE 1-IODOTRIDECANE Molport-047-156-997 CCCCCCCCCCCCCI CCCCCCCCCCCCCI InChI=1S/C13H27I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3 XGAMQNYEIPCUIZ-UHFFFAOYSA-N CI IMPPAT3_PHYID018141 CID_6420815 Sulfurous acid, butyl decyl ester Sulfurous acid, butyl decyl ester CID_6420815 CCCCCCCCCCOS(=O)OCCCC CCCCCCCCCCOS=O)OCCCC InChI=1S/C14H30O3S/c1-3-5-7-8-9-10-11-12-14-17-18(15)16-13-6-4-2/h3-14H2,1-2H3 JBVHMGZUWGSNEG-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID018142 CID_551220 Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester CID_551220 CC(COC(=O)C(C(C(=O)OC(C)C)C(C)C)(C)C)C CCCOC=O)CCC=O)OCC)C))))CC)C)))C)C)))))C InChI=1S/C16H30O4/c1-10(2)9-19-15(18)16(7,8)13(11(3)4)14(17)20-12(5)6/h10-13H,9H2,1-8H3 JIYRKVLLOCBJHR-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID018143 CAS_17334-55-3 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1aα,7α,7aα,7bα)]- 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1aα,7α,7aα,7bα)]- C[C@H]1CCC=C2[C@]1(C)C1C(C1(C)C)CC2 C[C@H]CCC=C[C@]6C)CCC3C)C))CC6 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13?,15+/m0/s1 MBIPADCEHSKJDQ-LAKVINJISA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1CC12 C1=C2CCC3CC3C2CCC1 CC=C(C)C IMPPAT3_PHYID018144 CID_6420358 Sulfurous acid, octadecyl 2-propyl ester Sulfurous acid, octadecyl 2-propyl ester CID_6420358 CCCCCCCCCCCCCCCCCCOS(=O)OC(C)C CCCCCCCCCCCCCCCCCCOS=O)OCC)C InChI=1S/C21H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-25(22)24-21(2)3/h21H,4-20H2,1-3H3 NDGWBWGCQGULBA-UHFFFAOYSA-N COS(=O)OC IMPPAT3_PHYID018145 CID_545729 Methoxyacetic acid, 2-tetradecyl ester Methoxyacetic acid, 2-tetradecyl ester CID_545729 CCCCCCCCCCCCC(OC(=O)COC)C CCCCCCCCCCCCCOC=O)COC)))))C InChI=1S/C17H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-16(2)20-17(18)15-19-3/h16H,4-15H2,1-3H3 XNUNYMFXCQTEMD-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID018146 CID_6428456 Pinocampheol Pinocampheol CID_6428456 Molport-003-928-048 O[C@@H]1CC2CC([C@H]1C)C2(C)C O[C@@H]CCCC[C@H]6C))C4C)C InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7?,8?,9-/m1/s1 REPVLJRCJUVQFA-MDVIFZSFSA-N C1CC2CC(C1)C2 C1CC2CC(C1)C2 C1CC2CC(C1)C2 CO IMPPAT3_PHYID018147 CID_356 Octane Octane CID_356 CHEMBL134886 CHEBI:17590 ZINC000001529191 X1RV0B2FJV SCHEMBL3298 Molport-001-783-723 CCCCCCCC CCCCCCCC InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 TVMXDCGIABBOFY-UHFFFAOYSA-N IMPPAT3_PHYID018148 CAS_79-34-5 Ethane, 1,1,2,2-tetrachloro- Ethane, 1,1,2,2-tetrachloro- CHEMBL47258 CHEBI:36026 ZINC000008585904 1L6BI049XV SCHEMBL2564 Molport-003-925-231 ClC(C(Cl)Cl)Cl ClCCCl)Cl))Cl InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H QPFMBZIOSGYJDE-UHFFFAOYSA-N CCl IMPPAT3_PHYID018149 CID_79132 3,5,5-Trimethylcyclohexene 3,5,5-Trimethylcyclohexene CID_79132 CC1C=CCC(C1)(C)C CCC=CCCC6)C)C InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4-5,8H,6-7H2,1-3H3 CBERVMGFVLWZSU-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC IMPPAT3_PHYID018150 CID_8095 2-Ethoxyethyl acetate 2-Ethoxyethyl acetate CID_8095 CHEMBL1427293 ZINC000001648161 DG1O0Z7390 SCHEMBL24056 Molport-003-925-091 CCOCCOC(=O)C CCOCCOC=O)C InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3 SVONRAPFKPVNKG-UHFFFAOYSA-N COC;COC(C)=O IMPPAT3_PHYID018151 CID_22512 4-Methyl-3-heptanone 4-Methyl-3-heptanone CID_22512 CHEBI:195232 A4JK9GW89J CCCC(C(=O)CC)C CCCCC=O)CC)))C InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3 MVLRILUUXLBENA-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID018152 CID_185984 Octen-1-ol Octen-1-ol CID_185984 Molport-001-783-783 CCCCCCC=CO CCCCCCC=CO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h7-9H,2-6H2,1H3 MDVPRIBCAFEROC-UHFFFAOYSA-N CC=CO IMPPAT3_PHYID018153 CID_61375 Cyclohexyl propionate Cyclohexyl propionate CID_61375 ZINC000001718570 7697L79NDU SCHEMBL183236 Molport-003-959-991 CCC(=O)OC1CCCCC1 CCC=O)OCCCCCC6 InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3 MAMMVUWCKMOLSG-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 COC(C)=O IMPPAT3_PHYID018154 CID_91748645 a-Santalyl acetate alpha-Santalol acetate CID_91748645 CC(=O)OC/C(=C\CCC1(C)C2CC3C1(C)C3C2)/C CC=O)OC/C=C\CCCC)CCCC5C)C3C6))))))))))/C InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6- IXRPKRWXUJOOBZ-WDZFZDKYSA-N C1C2CC3C1C3C2 C1C2CC3C1C3C2 C1C2CC3C1C3C2 COC(C)=O;C/C=C(\C)C IMPPAT3_PHYID018155 CHEMSPIDER_4510899 Dl-patchenol DL-PATCHENOL OC/C=C\1/C2CCC(C1(C)C)C2 OC/C=C/CCCCC/6C)C))C5 InChI=1S/C11H18O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5,8-9,12H,3-4,6-7H2,1-2H3/b10-5- JGDHOHFQJJATNG-YHYXMXQVSA-N CC1CC2CCC1C2 CC1CC2CCC1C2 C=C1CC2CCC1C2 CO;C/C=C(/C)C IMPPAT3_PHYID018156 DRAWN_102 Cis-thujopsenal cis-Thujopsenal O=CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C O=CC=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,10,12H,4,6-9H2,1-3H3/t12-,14-,15-/m0/s1 CLNRASCYJGCDIN-QEJZJMRPSA-N C1CCC23CC2CCCC3C1 C1CCC23CC2CCCC3C1 C1=CC2CC23CCCCC3C1 CC=C(C=O)C IMPPAT3_PHYID018157 CHEMSPIDER_23292100 1H-Carbazole-1,4(9H)-dione 1H-Carbazole-1,4(9H)-dione CHEMBL395887 SCHEMBL7726806 O=C1C=CC(=O)c2c1c1ccccc1[nH]2 O=CC=CC=O)cc6cccccc6[nH]9 InChI=1S/C12H7NO2/c14-9-5-6-10(15)12-11(9)7-3-1-2-4-8(7)13-12/h1-6,13H OEYRAYKXZFYTQR-UHFFFAOYSA-N CC1CCC(C)C2C1CC1CCCCC12 OC1CCC(O)C2C3CCCCC3NC12 O=C1C=CC(=O)c2c1[nH]c1ccccc21 O=C1C=CC(=O)cc1;c[nH]c IMPPAT3_PHYID018158 CID_102611 Linalool, oxide Linalool, oxide|Linalool, oxide CID_102611,CID_22310 CC(=CCCC(C1CO1)(O)C)C CC=CCCCCCO3)))O)C)))))C InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3 BXOURKNXQXLKRK-UHFFFAOYSA-N C1CC1 C1CO1 C1CO1 CC=C(C)C;CC1CO1;CO IMPPAT3_PHYID018159 CID_6431130 E-Muurola-3,5-diene E-Muurola-3,5-diene CID_6431130 CC1=CCC2C(=C1)[C@@H](CC[C@H]2C)C(C)C CC=CCCC=C6)[C@@H]CC[C@H]6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13+,14?/m1/s1 JOCWPECWTZZSSX-AMIUJLCOSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CCC2CCCCC2=C1 CC1=CCCC(=C1)C IMPPAT3_PHYID018160 CAS_1461-27-4 Cyclohexene, 1-methyl-5-(1-methylethenyl)-, (R)- Cyclohexene, 1-methyl-5-(1-methylethenyl)-, (R)- CC1=CCC[C@@H](C1)C(=C)C CC=CCC[C@@H]C6)C=C)C InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m0/s1 JWQKMEKSFPNAIB-JTQLQIEISA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C=C(C)C;CC=C(C)C IMPPAT3_PHYID018161 CID_7868 2,4,4-Trimethyl-1-pentene 2,4,4-Trimethyl-1-pentene CID_7868 CHEMBL3186786 ZINC000001648186 N69L73ADVF SCHEMBL97535 Molport-001-787-090 CC(=C)CC(C)(C)C CC=C)CCC)C)C InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 FXNDIJDIPNCZQJ-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID018162 CID_12763 Isopropylcyclohexane Isopropylcyclohexane CID_12763 5S52JAD8P7 Molport-003-941-789 CC(C1CCCCC1)C CCCCCCCC6))))))C InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 GWESVXSMPKAFAS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1CCCCC1 IMPPAT3_PHYID018163 CID_545624 Decane, 3,4-dimethyl- Decane, 3,4-dimethyl- CID_545624 CCCCCCC(C(CC)C)C CCCCCCCCCC))C))C InChI=1S/C12H26/c1-5-7-8-9-10-12(4)11(3)6-2/h11-12H,5-10H2,1-4H3 NRBMEEDORZDRIT-UHFFFAOYSA-N IMPPAT3_PHYID018164 CID_102680 3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl- 3-Cyclohexene-1-carboxaldehyde, 2,2,4-trimethyl- CID_102680 76F73P1ELR O=CC1CCC(=CC1(C)C)C O=CCCCC=CC6C)C)))C InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3 FDSNFOIVNIUNDP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=C(C)C IMPPAT3_PHYID018165 CID_5363733 2-Octenoic acid, 4-isopropylidene-7-methyl-6-methylene-, methyl ester 2-Octenoic acid, 4-isopropylidene-7-methyl-6-methylene-, methyl ester CID_5363733 COC(=O)/C=C/C(=C(C)C)CC(=C)C(C)C COC=O)/C=C/C=CC)C))CC=C)CC)C InChI=1S/C14H22O2/c1-10(2)12(5)9-13(11(3)4)7-8-14(15)16-6/h7-8,10H,5,9H2,1-4,6H3/b8-7+ DADDHWNPTKGIBN-BQYQJAHWSA-N COC(=O)/C=C/C(C)=C(C)C;C=C(C)C IMPPAT3_PHYID018166 CID_5365759 E-11(12-cyclopropyl)dodecen-1-ol E-11(12-Cyclopropyl)dodecen-1-ol CID_5365759 OCCCCCCCCCC/C=C/C1CC1 OCCCCCCCCCC/C=C/CCC3 InChI=1S/C15H28O/c16-14-10-8-6-4-2-1-3-5-7-9-11-15-12-13-15/h9,11,15-16H,1-8,10,12-14H2/b11-9+ TVXGMGDHSCTYTG-PKNBQFBNSA-N C1CC1 C1CC1 C1CC1 CO;C/C=C/C IMPPAT3_PHYID018167 CID_9921701 Estren Estren CID_9921701 O[C@@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C O[C@@H]CC[C@H]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5O)))))C InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13+,14-,15-,16+,17+,18+/m1/s1 CMXKUJNZWYTFJN-AXSMETJDSA-N C1CCC2C(C1)CCC1C3CCCC3CCC21 C1CCC2C(C1)CCC1C3CCCC3CCC21 C1=C2CCC3C4CCCC4CCC3C2CCC1 CO;CC(=CC)C IMPPAT3_PHYID018168 CID_5365075 (Z)-9-Tricosene (Z)-9-Tricosene CID_5365075 CHEMBL1894305 ZINC000006920413 6BSP6HFW73 SCHEMBL434377 Molport-000-006-321 CCCCCCCCCCCCC/C=C\CCCCCCCC CCCCCCCCCCCCC/C=C\CCCCCCCC InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- IGOWHGRNPLFNDJ-ZPHPHTNESA-N C/C=C\C IMPPAT3_PHYID018169 CID_96830 2-Methyl-1-nitroprop-1-ene 2-Methyl-1-nitroprop-1-ene CID_96830 Molport-022-470-344 CC(=C[N+](=O)[O-])C CC=C[N+]=O)[O-])))C InChI=1S/C4H7NO2/c1-4(2)3-5(6)7/h3H,1-2H3 VXMMUDFDTWWSQT-UHFFFAOYSA-N CC(C)=C[N+](=O)[O-] IMPPAT3_PHYID018170 CID_13743810 (1R,4R,5S)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene (1R,4R,5S)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene CID_13743810 CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2C(=C)C CC=CC[C@@]CC6))[C@H]C)CC[C@@H]5C=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14-,15-/m1/s1 DVBSKQAFCDJNSL-RBSFLKMASA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID018171 CID_12313019 gamma-Amorphene gamma-Amorphene CID_12313019 CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C CC=C[C@H][C@@H]CC6))C=C)CC[C@H]6CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15+/m0/s1 WRHGORWNJGOVQY-SOUVJXGZSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 C=C(C)C;CC(=CC)C IMPPAT3_PHYID018172 CID_91748521 Beta-copaen-4-ol beta-Copaen-4-ol CID_91748521 CC(C1CC[C@@]2(C3C1C2C(=C)[C@@H](C3)O)C)C CCCCC[C@@]CC6C4C=C)[C@@H]C6)O))))))C)))))C InChI=1S/C15H24O/c1-8(2)10-5-6-15(4)11-7-12(16)9(3)14(15)13(10)11/h8,10-14,16H,3,5-7H2,1-2,4H3/t10?,11?,12-,13?,14?,15-/m1/s1 LPXOPRGPLUWGKB-KZSNKCBBSA-N CC1CCC2C3CCCC2C13 CC1CCC2C3CCCC2C13 C=C1CCC2C3CCCC2C13 C=C(C)C;CO IMPPAT3_PHYID018173 CID_42608263 (-)-4,10(20),14-Bifloratriene (-)-4,10(20),14-Bifloratriene CID_42608263 CC(=CCC[C@@H]([C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)CC2)C)C CC=CCC[C@@H][C@H]CCC=C)[C@@H][C@@H]6C=CC)CC6))))))))))C)))))C InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16,18-20H,5-6,8-12H2,1-4H3/t16-,18+,19+,20-/m0/s1 JMUSJUUKPWCCDS-NBYUQASBSA-N CC1CCCC2CCCCC12 CC1CCCC2CCCCC12 C=C1CCCC2C=CCCC12 CC=C(C)C;C=C(C)C;CC(=CC)C IMPPAT3_PHYID018174 CID_5368356 1,5-Heptadien-3-yne 1,5-Heptadien-3-yne CID_5368356 5DT9MH8I8L SCHEMBL17393761 C/C=C/C#CC=C C/C=C/C#CC=C InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3/b6-4+ AIKGMUZHUHXBCF-GQCTYLIASA-N C=CC#C/C=C/C IMPPAT3_PHYID018175 CID_524687 Cyclopropane, octyl- Cyclopropane, octyl- CID_524687 CCCCCCCCC1CC1 CCCCCCCCCCC3 InChI=1S/C11H22/c1-2-3-4-5-6-7-8-11-9-10-11/h11H,2-10H2,1H3 VFWTZFZJUAJMJB-UHFFFAOYSA-N C1CC1 C1CC1 C1CC1 IMPPAT3_PHYID018176 CID_5362709 3-Tetradecene, (Z)- 3-Tetradecene, (Z)- CID_5362709 5U70Z15RDF SCHEMBL9860697 CCCCCCCCCC/C=C\CC CCCCCCCCCC/C=C\CC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5,7H,3-4,6,8-14H2,1-2H3/b7-5- QKTFNIWYLYTNIS-ALCCZGGFSA-N C/C=C\C IMPPAT3_PHYID018177 CID_5283282 Hexadecen-1-ol, trans-9- Hexadecen-1-ol, trans-9- CID_5283282 Molport-051-573-555 CCCCCC/C=C/CCCCCCCCO CCCCCC/C=C/CCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7+ LBIYNOAMNIKVKF-BQYQJAHWSA-N CO;C/C=C/C IMPPAT3_PHYID018178 CID_102892 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione CID_102892 Molport-001-739-374 CC(CC1NC(=O)C2N(C1=O)CCC2)C CCCCNC=O)CNC6=O))CCC5)))))))))C InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) SZJNCZMRZAUNQT-UHFFFAOYSA-N CC1CCC(C)C2CCCC12 OC1NCC(O)N2CCCC12 O=C1NCC(=O)N2CCCC12 CNC(=O)C;CC(=O)N(C)C IMPPAT3_PHYID018179 CID_5366038 Hexyl crotonate Hexyl crotonate CID_5366038 CHEMBL3273404 ZINC000001694854 L8K16M475M SCHEMBL111969 Molport-003-960-101 CCCCCCOC(=O)/C=C/C CCCCCCOC=O)/C=C/C InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+ MZNHUHNWGVUEAT-XBXARRHUSA-N C/C=C/C(=O)OC IMPPAT3_PHYID018180 CID_557922 1,3-Oxathiane, 5-isopropyl-2-methyl- 1,3-Oxathiane, 5-isopropyl-2-methyl- CID_557922 CC1OCC(CS1)C(C)C CCOCCCS6))CC)C InChI=1S/C8H16OS/c1-6(2)8-4-9-7(3)10-5-8/h6-8H,4-5H2,1-3H3 JSHXMLHPTWVJRP-UHFFFAOYSA-N C1CCCCC1 C1COCSC1 C1COCSC1 COC(C)SC IMPPAT3_PHYID018181 CID_533866 2-Isopropoxyethanamine 2-Isopropoxyethanamine CID_533866 Molport-001-794-460 NCCOC(C)C NCCOCC)C InChI=1S/C5H13NO/c1-5(2)7-4-3-6/h5H,3-4,6H2,1-2H3 USECIYVEPXUVHT-UHFFFAOYSA-N CN;COC IMPPAT3_PHYID018182 CHEMSPIDER_9718 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene CC1=CCCC2(C1CC(CC2)C(=C)C)C CC=CCCCC6CCCC6))C=C)C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3 OZQAPQSEYFAMCY-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;C=C(C)C IMPPAT3_PHYID018183 CID_521216 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-ol 2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)propan-2-ol CID_521216 CC1=CCCC2(C1CC(CC2)C(O)(C)C)C CC=CCCCC6CCCC6))CO)C)C)))))C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3 FCSRUSQUAVXUKK-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID018184 CID_5364635 Z-11-pentadecenol Z-11-Pentadecenol CID_5364635 OCCCCCCCCCC/C=C\CCC OCCCCCCCCCC/C=C\CCC InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h4-5,16H,2-3,6-15H2,1H3/b5-4- ANWGEPOASAJNOG-PLNGDYQASA-N CO;C/C=C\C IMPPAT3_PHYID018185 CID_117235 2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid 2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid CID_117235 7TZ7FCT2VN SCHEMBL9787618 OC(=O)CC1CC=C(C1(C)C)C OC=O)CCCC=CC5C)C))C InChI=1S/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12) RKLDHGIEBMSKAK-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1=CCCC1 CC(=O)O;CC=C(C)C IMPPAT3_PHYID018186 CID_110662 4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol 4-(2-Hydroxy-2-propyl)cyclohexene-1-methanol CID_110662 VD7N8A2WUC OCC1=CCC(CC1)C(O)(C)C OCC=CCCCC6))CO)C)C InChI=1S/C10H18O2/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3,9,11-12H,4-7H2,1-2H3 XYKGEKWHBMLSGS-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID018187 CID_91747406 10-epi-beta-Acorenol 10-epi-beta-Acorenol CID_91747406 CC1=CC[C@]2(CC1)[C@@H](C)CC[C@H]2C(O)(C)C CC=CC[C@]CC6))[C@@H]C)CC[C@H]5CO)C)C InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13-,15-/m0/s1 XDVDHFJMCJWDPI-YDHLFZDLSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;CO IMPPAT3_PHYID018188 CID_6429041 Caryophylla-3,8(15)-dien-5alpha-ol Caryophylla-3,8(15)-dien-5alpha-ol CID_6429041 C=C1CC[C@H](O)/C(=C\CCC(CC1)(C)C)/C C=CCC[C@H]O)/C=C\CCCCC%11))C)C)))))/C InChI=1S/C15H26O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h6,14,16H,1,5,7-11H2,2-4H3/b13-6-/t14-/m0/s1 PAGSXLWQSGUSAH-XMRSSTEGSA-N CC1CCCCCCCCCC1 CC1CCCCCCCCCC1 C=C1CCCC=CCCCCC1 C=C(C)C;CO;C/C=C(/C)C IMPPAT3_PHYID018189 DRAWN_13 Caryophylla-3,8(15)-dien-5beta-ol Caryophylla-3,8(15)-dien-5beta-ol C=C1CC[C@@H](O)/C(=C\CC2C1CC2(C)C)/C C=CCC[C@@H]O)/C=C\CCC9CC4C)C)))))))/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12?,13?,14-/m1/s1 DWUYGFWOANEJRE-RJRMUTBASA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCCC=CCC2CCC12 C=C(C)C;CO;C/C=C(/C)C IMPPAT3_PHYID018190 CID_91747402 Alpha-corocalene epoxide alpha-Corocalene epoxide CID_91747402 CC(c1ccc(c2c1C1OC1(CC2)C)C)C CCcccccc6COC3CC7))C))))))C)))))C InChI=1S/C15H20O/c1-9(2)11-6-5-10(3)12-7-8-15(4)14(16-15)13(11)12/h5-6,9,14H,7-8H2,1-4H3 DFKNZQFKCBZNBE-UHFFFAOYSA-N C1CCC2C(C1)CCC1CC12 C1CCC2C(C1)CCC1OC12 c1ccc2c(c1)CCC1OC21 cC1OC1(C)C IMPPAT3_PHYID018191 CID_91747405 1,5-Epoxysalvialan-4alpha-ol 1,5-Epoxysalvialan-4alpha-ol CID_91747405 CC(C1CC[C@@]2(C1C1OC2CC[C@@]1(C)O)C)C CCCCC[C@@]C5COC5CC[C@@]6C)O))))))))C)))))C InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(17-11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10?,11?,12?,13?,14-,15+/m0/s1 YEBFCABPNPSILV-GPVNTSHMSA-N C1CC2CC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 C1CC2OC(C1)C1CCCC21 COC;CO IMPPAT3_PHYID018192 CID_91747410 Eudesma-3,5-dien-1beta-ol Eudesma-3,5-dien-1beta-ol CID_91747410 CC(C1CC[C@@]2(C(=C1)C=CC[C@H]2O)C)C CCCCC[C@@]C=C6)C=CC[C@H]6O))))))C)))))C InChI=1S/C14H22O/c1-10(2)11-7-8-14(3)12(9-11)5-4-6-13(14)15/h4-5,9-11,13,15H,6-8H2,1-3H3/t11?,13-,14-/m1/s1 OPUGJSIJRMAFLM-HIDCPEKUSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2=CCCCC2CC1 CC=CC(=CC)C;CO IMPPAT3_PHYID018193 CID_11085721 5-(2-Hydroxy-5-methylphenyl)-6-methyl-2-heptanone 5-(2-Hydroxy-5-methylphenyl)-6-methyl-2-heptanone CID_11085721 CC(=O)CCC(c1cc(C)ccc1O)C(C)C CC=O)CCCcccC)ccc6O)))))))CC)C InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3 UFWXDPOVAJYDEP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(C)=O;cO IMPPAT3_PHYID018194 DRAWN_53 Opposit-7(11)-en-1beta,4beta-diol Opposit-7(11)-en-1beta,4beta-diol CC(=C[C@@H]1CC[C@]2(C1[C@](C)(O)CC[C@@H]2O)C)C CC=C[C@@H]CC[C@]C5[C@]C)O)CC[C@@H]6O))))))C))))))C InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13?,14+,15+/m0/s1 FKMCEEHVCIIPLE-IFCUCYEUSA-N C1CCC2CCCC2C1 C1CCC2CCCC2C1 C1CCC2CCCC2C1 CC(C)=CC;CO IMPPAT3_PHYID018195 CID_14396687 Eudesm-6-en-1beta,4beta-diol (isoplodiol) Eudesm-6-en-1beta,4beta-diol (Isoplodiol) CID_14396687 CC(C1=CC2[C@](CC1)(C)[C@H](O)CC[C@]2(C)O)C CCC=CC[C@]CC6))C)[C@H]O)CC[C@]6C)O)))))))))C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h9-10,12-13,16-17H,5-8H2,1-4H3/t12?,13-,14-,15+/m1/s1 RGIVMNUHSHEEPN-NUDNTCICSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2CC1 CC=C(C)C;CO IMPPAT3_PHYID018196 CID_6429171 trans-Ascaridolglycol trans-Ascaridolglycol CID_6429171 CC([C@@]1(O)CC[C@@](C=C1)(C)O)C CC[C@@]O)CC[C@@]C=C6))C)O)))))C InChI=1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3/t9-,10-/m0/s1 WHOYVNZMAORLBI-UWVGGRQHSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC;CO IMPPAT3_PHYID018197 CID_91750291 (Z)-Bisabol-11-ol (Z)-Bisabol-11-ol CID_91750291 CC1=CCC(CC1)/C(=C\CCC(O)(C)C)/C CC=CCCCC6))/C=C\CCCO)C)C)))))/C InChI=1S/C15H26O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h6-7,14,16H,5,8-11H2,1-4H3/b13-6- AXLLSNSRONSXGV-MLPAPPSSSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C(\C)C;CO IMPPAT3_PHYID018198 DRAWN_37 Calamene-10-alpha-ol Calamene-10-alpha-ol CC([C@H]1CC[C@](c2c1cc(C)cc2)(C)O)C CC[C@H]CC[C@]cc6ccC)cc6))))))C)O)))))C InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15+/m1/s1 MTOMOICLIZNIAM-DOMZBBRYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 CO IMPPAT3_PHYID018199 CID_5365607 [(E)-hex-4-enyl] acetate [(E)-hex-4-enyl] acetate CID_5365607 C/C=C/CCCOC(=O)C C/C=C/CCCOC=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h3-4H,5-7H2,1-2H3/b4-3+ SXIMDPDAXHQFFD-ONEGZZNKSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018200 CID_593887 Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]- Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]- CID_593887 Cc1ccc(cc1)C1CC1=C(C)C Ccccccc6))CCC3=CC)C InChI=1S/C13H16/c1-9(2)12-8-13(12)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3 CANLPUOPOQWSAJ-UHFFFAOYSA-N CC1CC1C1CCCCC1 CC1CC1C1CCCCC1 C=C1CC1c1ccccc1 CC(C)=C1CC1 IMPPAT3_PHYID018201 CID_1713001 Nerylacetone Nerylacetone CID_1713001 ZINC000015121415 KZ9PY9FK2P SCHEMBL790270 Molport-003-938-739 C/C(=C/CCC(=O)C)/CCC=C(C)C C/C=C/CCC=O)C)))))/CCC=CC)C InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9- HNZUNIKWNYHEJJ-XFXZXTDPSA-N C/C=C(/C)C;CC(C)=O;CC=C(C)C IMPPAT3_PHYID018202 CID_86112 1-Dodecanol, 2-hexyl- 1-Dodecanol, 2-hexyl- CID_86112 NR6259U734 SCHEMBL515581 CCCCCCCCCCC(CCCCCC)CO CCCCCCCCCCCCCCCCC))))))CO InChI=1S/C18H38O/c1-3-5-7-9-10-11-12-14-16-18(17-19)15-13-8-6-4-2/h18-19H,3-17H2,1-2H3 LOIMOHMWAXGSLR-UHFFFAOYSA-N CO IMPPAT3_PHYID018203 CID_5364430 9-Octadecenoic acid, ethyl ester 9-Octadecenoic acid, ethyl ester CID_5364430 Molport-003-913-160 CCCCCCCC/C=C/CCCCCCCC(=O)OCC CCCCCCCC/C=C/CCCCCCCC=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+ LVGKNOAMLMIIKO-VAWYXSNFSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018204 CID_9602204 2-Nonadecanone, O-methyloxime 2-Nonadecanone, O-methyloxime CID_9602204 CCCCCCCCCCCCCCCCC/C(=N/OC)/C CCCCCCCCCCCCCCCCC/C=N/OC)))/C InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21-22-3/h4-19H2,1-3H3/b21-20+ BKTQRJUSOPOCQO-QZQOTICOSA-N CO/N=C(/C)C IMPPAT3_PHYID018205 CID_66338 Ethyl 2-octynoate Ethyl 2-octynoate CID_66338 ZINC000001621003 XTH780U0N3 SCHEMBL1089589 Molport-001-797-366 CCCCCC#CC(=O)OCC CCCCCC#CC=O)OCC InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3 QPMDWYXUSMRVKT-UHFFFAOYSA-N CC#CC(=O)OC IMPPAT3_PHYID018206 CID_5362591 (E)-Oct-2-enyl butyrate (E)-Oct-2-enyl butyrate CID_5362591 ZINC000002547589 KQY9P705GY SCHEMBL808488 CCCCC/C=C/COC(=O)CCC CCCCC/C=C/COC=O)CCC InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ GPINUUWEKPNDBB-CMDGGOBGSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018207 CID_70151311 Alpha iso-methyl ionol Alpha iso-methyl ionol CID_70151311 CCC(/C=C/C1C(=CCCC1(C)C)C)O CCC/C=C/CC=CCCC6C)C)))))C)))))O InChI=1S/C14H24O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,12-13,15H,5-6,10H2,1-4H3/b9-8+ WALHLZRJZMVZCZ-CMDGGOBGSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID018208 CID_11298625 (+)-Calamenene (+)-Calamenene CID_11298625 ZINC000085489337 BP6FM49LSX CC([C@H]1CC[C@H](c2c1cc(C)cc2)C)C CC[C@H]CC[C@H]cc6ccC)cc6))))))C)))))C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m1/s1 PGTJIOWQJWHTJJ-CHWSQXEVSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 c1ccc2c(c1)CCCC2 IMPPAT3_PHYID018209 CID_78409298 2-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)propan-1-ol 2-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)propan-1-ol CID_78409298 OCC(C1CC=C(C2C1C=C(C)CC2)C)C OCCCCC=CCC6C=CC)CC6))))))C)))))C InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h5,8,12-16H,4,6-7,9H2,1-3H3 AHLPWDSDBNEGCL-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CO;CC=C(C)C IMPPAT3_PHYID018210 CID_147023 Hexanediol Hexanediol CID_147023 CCCCCC(O)O CCCCCCO)O InChI=1S/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3 ACCCMOQWYVYDOT-UHFFFAOYSA-N CC(O)O IMPPAT3_PHYID018211 CID_136891 3,5-Cycloheptadien-1-one 3,5-Cycloheptadien-1-one CID_136891 O=C1CC=CC=CC1 O=CCC=CC=CC7 InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2 UNELZWLTCBQRGC-UHFFFAOYSA-N CC1CCCCCC1 OC1CCCCCC1 O=C1CC=CC=CC1 CC(=O)C;CC=CC=CC IMPPAT3_PHYID018212 CID_537777 5-Decanone, 2-methyl- 5-Decanone, 2-methyl- CID_537777 CCCCCC(=O)CCC(C)C CCCCCC=O)CCCC)C InChI=1S/C11H22O/c1-4-5-6-7-11(12)9-8-10(2)3/h10H,4-9H2,1-3H3 CDCHBGBDDXRJKB-UHFFFAOYSA-N CC(C)=O IMPPAT3_PHYID018213 CID_586435 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one CID_586435 CCOC12CCC3C(C2)(C(=O)O1)CCCC3 CCOCCCCCC6)C=O)O7))CCCC6 InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3 CTIYRPUTFCMREZ-UHFFFAOYSA-N CC1CC2CCC3CCCCC13C2 OC1OC2CCC3CCCCC31C2 O=C1OC2CCC3CCCCC13C2 COC1(C)CCC(=O)O1 IMPPAT3_PHYID018214 CID_551303 Propanoic acid, 2-methyl-, 1-methylbutyl ester Propanoic acid, 2-methyl-, 1-methylbutyl ester CID_551303 CCCC(OC(=O)C(C)C)C CCCCOC=O)CC)C))))C InChI=1S/C9H18O2/c1-5-6-8(4)11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 DUNWRGFRZIHKPT-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID018215 CID_12743 Dipentyl ether Dipentyl ether CID_12743 ZINC000001693640 4G19C1NH3E SCHEMBL8773 Molport-001-783-776 CCCCCOCCCCC CCCCCOCCCCC InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3 AOPDRZXCEAKHHW-UHFFFAOYSA-N COC IMPPAT3_PHYID018216 CID_6593 Dichloroacetyl chloride Dichloroacetyl chloride CID_6593 CHEMBL449486 CHEBI:34688 ZINC000004261781 52O60099FY SCHEMBL186056 Molport-001-768-939 ClC(=O)C(Cl)Cl ClC=O)CCl)Cl InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H FBCCMZVIWNDFMO-UHFFFAOYSA-N CC(=O)Cl;CCl IMPPAT3_PHYID018217 CID_571933 4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.02,4]octane 4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.02,4]octane CID_571933 CC(=C)C=CC12OC2(C)CC(C2C1C2)(C)C CC=C)C=CCOC3C)CCCC7C3)))C)C InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3 JEWBTTPLZBTNTA-UHFFFAOYSA-N C1CC2CC2C2CC12 C1CC2OC2C2CC12 C1CC2OC2C2CC12 C=C(C)C=CC1(C)OC1(C)C IMPPAT3_PHYID018218 CID_592066 Spiro[4.5]dec-8-en-7-ol, 1,8-dimethyl-4-(1-methylethyl)- Spiro[4.5]dec-8-en-7-ol, 1,8-dimethyl-4-(1-methylethyl)- CID_592066 OC1CC2(CC=C1C)C(C)CCC2C(C)C OCCCCC=C6C))))CC)CCC5CC)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-14,16H,5-6,8-9H2,1-4H3 WBVRKDUUNZBZET-UHFFFAOYSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CO;CC=C(C)C IMPPAT3_PHYID018219 CID_608004 3A,9b-Dimethyl-1,2,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-one 3a,9b-Dimethyl-1,2,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-one CID_608004 O=C1CCC2(C1(C)CCc1c2cccc1)C O=CCCCC5C)CCcc6cccc6)))))))))C InChI=1S/C15H18O/c1-14-10-8-13(16)15(14,2)9-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3 YPDBVSLKKQRURP-UHFFFAOYSA-N CC1CCC2C1CCC1CCCCC12 OC1CCC2C1CCC1CCCCC12 O=C1CCC2c3ccccc3CCC12 CC(=O)C IMPPAT3_PHYID018220 CID_6443015 Methyl hexadecadienoate Methyl hexadecadienoate CID_6443015 CCCCCCCCCCC/C=C/C=C/C(=O)OC CCCCCCCCCCC/C=C/C=C/C=O)OC InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13+,16-15+ ACUIYXOOZPHRRA-ZBMVRHCNSA-N C/C=C/C=C/C(=O)OC IMPPAT3_PHYID018221 CID_5363243 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl (9E,12E,15E)-9,12,15-octadecatrienoate 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl (9E,12E,15E)-9,12,15-octadecatrienoate CID_5363243 CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C CC/C=C/C/C=C/C/C=C/CCCCCCCC=O)OCCOC=O)C))))COC=O)C InChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h5-6,8-9,11-12,24H,4,7,10,13-21H2,1-3H3/b6-5+,9-8+,12-11+ KCUFGMLEGCVQBD-XSHSMGBESA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018222 CID_600308 2-(4A,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid 2-(4a,8-Dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)-propionic acid CID_600308 OC(=O)C(C1CCC2(C(=C(C)C(=O)C=C2)C1)C)C OC=O)CCCCCC=CC)C=O)C=C6))))C6))C)))))C InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,9,11H,4,6,8H2,1-3H3,(H,17,18) QKFJHXNECSARGZ-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=CC2CCCCC2=C1 CC(=O)O;CC1=C(C)C(=O)C=CC1 IMPPAT3_PHYID018223 CID_13895163 (1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene (1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene CID_13895163 C/C/1=C/C[C@@H]2[C@@H](C(=C)CCC1)CC2(C)C C/C=C/C[C@@H][C@@H]C=C)CCC\9))))CC4C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-/t13-,14-/m1/s1 NSMRKFBAPAOVQL-RDNHTORASA-N CC1CCCCCCC2CCC12 CC1CCCCCCC2CCC12 C=C1CCCC=CCC2CCC12 C/C=C(/C)C;C=C(C)C IMPPAT3_PHYID018224 CID_91748288 Cadina-4,9-diene Cadina-4,9-diene CID_91748288 CC1CCC2C(=C1)[C@H](CC=C2C)C(C)C CCCCCC=C6)[C@H]CC=C6C))))CC)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-11,13-14H,5,7-8H2,1-4H3/t11?,13-,14?/m1/s1 VIJZUYWOPTZBJY-HRDQMINSSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CC=C(C)C IMPPAT3_PHYID018225 CID_533294 N-(2-fluorophenyl)cyclopentanecarboxamide N-(2-fluorophenyl)cyclopentanecarboxamide CID_533294 CHEMBL1885802 ZINC000000476643 SCHEMBL43074 Molport-001-539-692 O=C(C1CCCC1)Nc1ccccc1F O=CCCCCC5)))))Ncccccc6F InChI=1S/C12H14FNO/c13-10-7-3-4-8-11(10)14-12(15)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,14,15) BILOBPFKHTWHOV-UHFFFAOYSA-N CC(CC1CCCCC1)C1CCCC1 OC(NC1CCCCC1)C1CCCC1 O=C(Nc1ccccc1)C1CCCC1 cNC(C)=O;cF IMPPAT3_PHYID018226 CID_12916568 (+)-MBF-OH dimer (+)-MBF-OH dimer CID_12916568 Molport-003-928-665 CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1[C@H]2C[C@H](O1)O[C@@H]1C[C@@H]2[C@H](O1)[C@]1(C([C@@H]2CC1)(C)C)C CCC)[C@@H]CC[C@@]5C)[C@@H][C@H]6C[C@H]O5)O[C@@H]C[C@@H][C@H]O5)[C@]C[C@@H]5CC5)))C)C))C InChI=1S/C24H38O3/c1-21(2)15-7-9-23(21,5)19-13(15)11-17(26-19)25-18-12-14-16-8-10-24(6,20(14)27-18)22(16,3)4/h13-20H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,18-,19-,20-,23-,24-/m0/s1 VUDXCBLBKXFCNA-VFQSMPPFSA-N C(C1CC2C3CCC(C3)C2C1)C1CC2C3CCC(C3)C2C1 C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21 C1CC2CC1C1CC(OC3CC4C5CCC(C5)C4O3)OC21 C[C@@H](O[C@H](C)OC)OC IMPPAT3_PHYID018227 CID_604934 2,10,10-Trimethyltricyclo[7.1.1.0(2,7)]undec-6-en-8-one 2,10,10-Trimethyltricyclo[7.1.1.0(2,7)]undec-6-en-8-one CID_604934 O=C1C2CC(C2(C)C)C2(C1=CCCC2)C O=CCCCC4C)C))CC6=CCCC6)))))C InChI=1S/C14H20O/c1-13(2)10-8-11(13)14(3)7-5-4-6-9(14)12(10)15/h6,10-11H,4-5,7-8H2,1-3H3 HJCZUMQOFFQREW-UHFFFAOYSA-N CC1C2CC(C2)C2CCCCC12 OC1C2CC(C2)C2CCCCC12 O=C1C2=CCCCC2C2CC1C2 CC=C(C)C(=O)C IMPPAT3_PHYID018228 CID_564541 Bicyclo[3.1.1]heptane, 6,6-dimethyl-3-methylene- Bicyclo[3.1.1]heptane, 6,6-dimethyl-3-methylene- CID_564541 C=C1CC2CC(C1)C2(C)C C=CCCCCC6)C4C)C InChI=1S/C10H16/c1-7-4-8-6-9(5-7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 AKTVSHXUPUGPRY-UHFFFAOYSA-N CC1CC2CC(C1)C2 CC1CC2CC(C1)C2 C=C1CC2CC(C1)C2 C=C(C)C IMPPAT3_PHYID018229 CID_6423814 Phthalic acid, isobutyl nonyl ester Phthalic acid, isobutyl nonyl ester CID_6423814 CCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)C CCCCCCCCCOC=O)cccccc6C=O)OCCC)C InChI=1S/C21H32O4/c1-4-5-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(2)3/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3 BCGLXIYUPZEWTA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID018230 CID_6423450 Phthalic acid, butyl undecyl ester Phthalic acid, butyl undecyl ester CID_6423450 CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC CCCCCCCCCCCOC=O)cccccc6C=O)OCCCC InChI=1S/C23H36O4/c1-3-5-7-8-9-10-11-12-15-19-27-23(25)21-17-14-13-16-20(21)22(24)26-18-6-4-2/h13-14,16-17H,3-12,15,18-19H2,1-2H3 KBQHBASXOKFXLL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)OC IMPPAT3_PHYID018231 CID_6423420 Phthalic acid, isobutyl 5-methoxy-3-methylpentyl ester Phthalic acid, isobutyl 5-methoxy-3-methylpentyl ester CID_6423420 COCCC(CCOC(=O)c1ccccc1C(=O)OCC(C)C)C COCCCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))))C InChI=1S/C19H28O5/c1-14(2)13-24-19(21)17-8-6-5-7-16(17)18(20)23-12-10-15(3)9-11-22-4/h5-8,14-15H,9-13H2,1-4H3 ZMSTXPGKPFDITF-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cC(=O)OC IMPPAT3_PHYID018232 CID_6424076 Phthalic acid, isobutyl 1-methoxydec-4-yl ester Phthalic acid, isobutyl 1-methoxydec-4-yl ester CID_6424076 COCCCC(OC(=O)c1ccccc1C(=O)OCC(C)C)CCCCCC COCCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))CCCCCC InChI=1S/C23H36O5/c1-5-6-7-8-12-19(13-11-16-26-4)28-23(25)21-15-10-9-14-20(21)22(24)27-17-18(2)3/h9-10,14-15,18-19H,5-8,11-13,16-17H2,1-4H3 XHALBWUTQOFDTC-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 COC;cC(=O)OC IMPPAT3_PHYID018233 CID_6420795 Oxalic acid, 3,5-difluorophenyl tetradecyl ester Oxalic acid, 3,5-difluorophenyl tetradecyl ester CID_6420795 CCCCCCCCCCCCCCOC(=O)C(=O)Oc1cc(F)cc(c1)F CCCCCCCCCCCCCCOC=O)C=O)OcccF)ccc6)F InChI=1S/C22H32F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-21(25)22(26)28-20-16-18(23)15-19(24)17-20/h15-17H,2-14H2,1H3 OXVQIJQRCUDDOA-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cOC(=O)C(=O)OC;cF IMPPAT3_PHYID018234 CID_5379008 9H-Xanthen-9-one, 4-(3-furanyl)-3,8-dihydroxy-1-methoxy- 9H-Xanthen-9-one, 4-(3-furanyl)-3,8-dihydroxy-1-methoxy- CID_5379008 K2PMZ8NK2D COc1cc(O)c(c2c1c(=O)c1c(o2)cccc1O)c1cocc1 COcccO)ccc6c=O)cco6)cccc6O))))))))))ccocc5 InChI=1S/C18H12O6/c1-22-13-7-11(20)14(9-5-6-23-8-9)18-16(13)17(21)15-10(19)3-2-4-12(15)24-18/h2-8,19-20H,1H3 VXQWXISKYPXRLQ-UHFFFAOYSA-N CC1C2CCCCC2CC2C(C3CCCC3)CCCC12 OC1C2CCCCC2OC2C(C3CCOC3)CCCC12 O=c1c2ccccc2oc2c(-c3ccoc3)cccc12 cOC;cO;c=O;coc IMPPAT3_PHYID018235 CID_641248 4-Hexen-1-OL 4-Hexen-1-OL CID_641248 ZINC000001601235 ZHB2532C2H SCHEMBL98125 Molport-003-928-362 C/C=C/CCCO C/C=C/CCCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2+ VTIODUHBZHNXFP-NSCUHMNNSA-N C/C=C/C;CO IMPPAT3_PHYID018236 CID_527112 Bicyclo[4.4.0]-1,4-decadiene, 4,10-dimethyl-7-isopropyl Bicyclo[4.4.0]-1,4-decadiene, 4,10-dimethyl-7-isopropyl CID_527112 CC(C1CCC2(C(=C(C)CC=C2)C1)C)C CCCCCCC=CC)CC=C6))))C6))C)))))C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5,8,11,13H,6-7,9-10H2,1-4H3 HHBPTXYTVCTYMU-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCCC2=CC1 CC=CC;CC(=C(C)C)C IMPPAT3_PHYID018237 CID_442430 Nepetalactone trans-cis-form Nepetalactone trans-cis-form CID_442430 CHEBI:7519 VZ45G6PT5C SCHEMBL13039924 Molport-046-692-661 C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C C[C@H]CC[C@H][C@H]5C=O)OC=C6C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1 ZDKZHVNKFOXMND-ZQARSLAVSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OC=CC2CCCC12 CC1=COC(=O)CC1 IMPPAT3_PHYID018238 CID_569261 (1,3,3-Trimethylnonyl)benzene (1,3,3-Trimethylnonyl)benzene CID_569261 CCCCCCC(CC(c1ccccc1)C)(C)C CCCCCCCCCcccccc6))))))C)))C)C InChI=1S/C18H30/c1-5-6-7-11-14-18(3,4)15-16(2)17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3 JWEYQPLHWRGNKL-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 IMPPAT3_PHYID018239 CID_228588 2-Butyrylfuran 2-Butyrylfuran CID_228588 ZINC000000395098 6S59MOW77W SCHEMBL3506264 Molport-001-767-624 CCCC(=O)c1ccco1 CCCC=O)cccco5 InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 GONWJZJNVDRECJ-UHFFFAOYSA-N C1CCCC1 C1CCOC1 c1ccoc1 coc;cC(C)=O IMPPAT3_PHYID018240 CID_565364 4-(2-Methylcyclohexen-1-yl)but-2-enal 4-(2-Methylcyclohexen-1-yl)but-2-enal CID_565364 O=CC=CCC1=C(C)CCCC1 O=CC=CCC=CC)CCCC6 InChI=1S/C11H16O/c1-10-6-2-3-7-11(10)8-4-5-9-12/h4-5,9H,2-3,6-8H2,1H3 LBYIRHZOBVXZRJ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=CC=O;CC(=C(C)C)C IMPPAT3_PHYID018241 CID_137634 Trans-4a-methyl-decahydronaphthalene trans-4a-Methyl-decahydronaphthalene CID_137634 CC12CCCCC2CCCC1 CCCCCCC6CCCC%10 InChI=1S/C11H20/c1-11-8-4-2-6-10(11)7-3-5-9-11/h10H,2-9H2,1H3 RAFDCSMAXTUJKJ-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 IMPPAT3_PHYID018242 CID_4521571 Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate Ethyl 2-[2-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate CID_4521571 CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCN(CC2)C(=O)OCC)/sc2c1ccc(c2)C(=O)OCC CCOC=O)Cn/c=N/C=O)CSCC=O)NCCNCC6))C=O)OCC))))))))))))))/scc5cccc6)C=O)OCC InChI=1S/C25H32N4O8S2/c1-4-35-22(32)14-29-18-8-7-17(23(33)36-5-2)13-19(18)39-24(29)26-20(30)15-38-16-21(31)27-9-11-28(12-10-27)25(34)37-6-3/h7-8,13H,4-6,9-12,14-16H2,1-3H3/b26-24- NNWSZPDQJGHYLO-LCUIJRPUSA-N CC(CCCC(C)C1CCCCC1)CC1CC2CCCCC2C1 OC(CSCC(O)N1CCNCC1)NC1NC2CCCCC2S1 O=C(CSCC(=O)N1CCNCC1)N=c1[nH]c2ccccc2s1 COC(C)=O;cn(C)c;c=N/C(C)=O;CSC;CC(=O)N(C)C;COC(=O)N(C)C;csc;cC(=O)OC IMPPAT3_PHYID018243 CID_549126 2-Methylbicyclo[3.2.1]octane 2-Methylbicyclo[3.2.1]octane CID_549126 CC1CCC2CC1CC2 CCCCCCC6CC5 InChI=1S/C9H16/c1-7-2-3-8-4-5-9(7)6-8/h7-9H,2-6H2,1H3 XISUNXMPFFHVNR-UHFFFAOYSA-N C1CC2CCC(C1)C2 C1CC2CCC(C1)C2 C1CC2CCC(C1)C2 IMPPAT3_PHYID018244 CID_550361 4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone 4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone CID_550361 CC(C1CCC(=O)C=C1)CCC=C(C)C CCCCCC=O)C=C6))))))CCC=CC)C InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3 CIIUTVUZULBJKL-UHFFFAOYSA-N CC1CCCCC1 OC1CCCCC1 O=C1C=CCCC1 CC=CC(=O)C;CC=C(C)C IMPPAT3_PHYID018245 CID_231934 Crotonophenone Crotonophenone CID_231934 ZINC000005606416 S8003HHM9W SCHEMBL314324 Molport-008-751-138|Molport-002-496-923 C/C=C/C(=O)c1ccccc1 C/C=C/C=O)cccccc6 InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+ FUJZJBCWPIOHHN-QHHAFSJGSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 cC(=O)/C=C/C IMPPAT3_PHYID018246 CID_565444 1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one 1,2,4-Trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one CID_565444 [O-][N+](=O)C1C(C)C2CCCC(C1C)(C2=O)C [O-][N+]=O)CCC)CCCCCC8C))C6=O))C InChI=1S/C12H19NO3/c1-7-9-5-4-6-12(3,11(9)14)8(2)10(7)13(15)16/h7-10H,4-6H2,1-3H3 YAQCJOZXWLXCHO-UHFFFAOYSA-N CC1C2CCCC1CCC2 OC1C2CCCC1CCC2 O=C1C2CCCC1CCC2 C[N+](=O)[O-];CC(=O)C IMPPAT3_PHYID018247 CID_161367 Nepetalactone cis-trans-form Nepetalactone cis-trans-form|nepetalactone cis-trans-form CID_161367 CHEBI:7518 ZINC000004098346 7TM7PE24UW SCHEMBL457427 Molport-046-691-930 C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C[C@H]CC[C@H][C@@H]5C=O)OC=C6C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 ZDKZHVNKFOXMND-NBEYISGCSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OC=CC2CCCC12 CC1=COC(=O)CC1 IMPPAT3_PHYID018248 CID_12311119 (4aS,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one (4aS,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one CID_12311119 C[C@@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C[C@@H]CC[C@H][C@@H]5C=O)OC=C6C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m1/s1 ZDKZHVNKFOXMND-FTLITQJKSA-N CC1CCCC2CCCC12 OC1OCCC2CCCC21 O=C1OC=CC2CCCC12 CC1=COC(=O)CC1 IMPPAT3_PHYID018249 CID_443156 (+)-3-Carene (+)-3-Carene CID_443156 CHEBI:7 ZINC000000967794 XBL40A7IA6 SCHEMBL1532729 Molport-003-925-989 CC1=CC[C@@H]2[C@H](C1)C2(C)C CC=CC[C@@H][C@H]C6)C3C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 BQOFWKZOCNGFEC-BDAKNGLRSA-N C1CCC2CC2C1 C1CCC2CC2C1 C1=CCC2CC2C1 CC=C(C)C IMPPAT3_PHYID018250 CID_140591 1-Pentene, 3-ethyl-2-methyl- 1-Pentene, 3-ethyl-2-methyl- CID_140591 L6UML4C77M Molport-003-894-760 CCC(C(=C)C)CC CCCC=C)C))CC InChI=1S/C8H16/c1-5-8(6-2)7(3)4/h8H,3,5-6H2,1-2,4H3 HPHHYSWOBXEIRG-UHFFFAOYSA-N C=C(C)C IMPPAT3_PHYID018251 CID_622977 3-[(4-Methoxyphenyl)methylene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 3-[(4-Methoxyphenyl)methylene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one CID_622977 Molport-004-954-328 COc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C COcccccc6))C=CC=O)CCC5CC5)))C)C))C InChI=1S/C18H22O2/c1-17(2)15-9-10-18(17,3)16(19)14(15)11-12-5-7-13(20-4)8-6-12/h5-8,11,15H,9-10H2,1-4H3 NUXVNHVEMUEEND-UHFFFAOYSA-N CC1C2CCC(C2)C1CC1CCCCC1 OC1C2CCC(C2)C1CC1CCCCC1 O=C1C(=Cc2ccccc2)C2CCC1C2 cOC;cC=C(C)C(=O)C IMPPAT3_PHYID018252 CID_538095 Cyclopentanecarboxylic acid, 2-acetyl-5-methyl- Cyclopentanecarboxylic acid, 2-acetyl-5-methyl- CID_538095 CC(=O)C1CCC(C1C(=O)O)C CC=O)CCCCC5C=O)O)))C InChI=1S/C9H14O3/c1-5-3-4-7(6(2)10)8(5)9(11)12/h5,7-8H,3-4H2,1-2H3,(H,11,12) SDZSRLJJHUZPEP-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 CC(C)=O;CC(=O)O IMPPAT3_PHYID018253 CID_565280 5-Isopropenyl-2-methyl-7-oxabicyclo[4.1.0]heptan-2-ol 5-Isopropenyl-2-methyl-7-oxabicyclo[4.1.0]heptan-2-ol CID_565280 CC(=C)C1CCC(C2C1O2)(C)O CC=C)CCCCCC6O3)))C)O InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3,11)9-8(7)12-9/h7-9,11H,1,4-5H2,2-3H3 FTJQTJQRGHNPSV-UHFFFAOYSA-N C1CCC2CC2C1 C1CCC2OC2C1 C1CCC2OC2C1 C=C(C)C;CC1OC1C;CO IMPPAT3_PHYID018254 CID_175002 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate CID_175002 CC(=O)OC1CC2CCC1(C)OC2(C)C CC=O)OCCCCCC6C)OC6C)C InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3 XRKZFZWIYZDOQO-UHFFFAOYSA-N C1CC2CCC1CC2 C1CC2CCC1CO2 C1CC2CCC1CO2 COC;COC(C)=O IMPPAT3_PHYID018255 CID_527823 3-Cyclohexene-1-methanol, 2-hydroxy-alpha,alpha,4-trimethyl- 3-Cyclohexene-1-methanol, 2-hydroxy-alpha,alpha,4-trimethyl- CID_527823 CC1=CC(C(CC1)C(O)(C)C)O CC=CCCCC6))CO)C)C)))O InChI=1S/C10H18O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h6,8-9,11-12H,4-5H2,1-3H3 MUTBSGZZTDPVPZ-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CO;CC=C(C)C IMPPAT3_PHYID018256 CID_337818 Tetradecadien-3-one,1,13- Tetradecadien-3-one,1,13- CID_337818 C=CCCCCCCCCCC(=O)C=C C=CCCCCCCCCCC=O)C=C InChI=1S/C14H24O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-4H,1-2,5-13H2 ALXCRKQLOWBSOZ-UHFFFAOYSA-N C=CC;C=CC(C)=O IMPPAT3_PHYID018257 CID_6421258 Methyl arachidonate Methyl arachidonate CID_6421258 CHEBI:78033 ZINC000004521157 22AF6IJ1IJ SCHEMBL23820 Molport-003-925-864 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC=O)OC InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16- OFIDNKMQBYGNIW-ZKWNWVNESA-N C/C=C\C;COC(C)=O IMPPAT3_PHYID018258 CID_536447 Perhydrocyclopropa[e]azulene-4,5,6-triol, 1,1,4,6-tetramethyl Perhydrocyclopropa[e]azulene-4,5,6-triol, 1,1,4,6-tetramethyl CID_536447 OC1C2C(CC1(C)O)C1C(C1(C)C)CCC2(C)O OCCCCC5C)O)))CCC3C)C))CCC7C)O InChI=1S/C15H26O3/c1-13(2)9-5-6-14(3,17)11-8(10(9)13)7-15(4,18)12(11)16/h8-12,16-18H,5-7H2,1-4H3 YRKJOBRVOKVJAK-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 CO IMPPAT3_PHYID018259 CID_528759 decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane] decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane] CID_528759 CC1CCC2C1C1C(C1(C)C)CCC12OC1 CCCCCC5CCC3C)C))CCC7OC3 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3 XPGWKKLDFXNBPJ-UHFFFAOYSA-N C1CC2C3CC3CCC3(CC3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 C1CC2C3CC3CCC3(CO3)C2C1 CC1(C)CO1 IMPPAT3_PHYID018260 CID_5365659 Methyl eicosa-7,10,13-trienoate Methyl eicosa-7,10,13-trienoate CID_5365659 CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC CCCCCC/C=C/C/C=C/C/C=C/CCCCCC=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-9,11-12,14-15H,3-7,10,13,16-20H2,1-2H3/b9-8+,12-11+,15-14+ VJNPJEDIROCCHU-NCEJYBGESA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018261 CID_540542 Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester CID_540542 CC(=O)OC1CC2(C)CCC(CC2=C(C1O)C)C(=C)C CC=O)OCCCC)CCCCC6=CC%10O))C))))C=C)C InChI=1S/C17H26O3/c1-10(2)13-6-7-17(5)9-15(20-12(4)18)16(19)11(3)14(17)8-13/h13,15-16,19H,1,6-9H2,2-5H3 JXXVHTJIXXYVGO-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=C2CCCCC2CCC1 COC(C)=O;CC(=C(C)C)C;CO;C=C(C)C IMPPAT3_PHYID018262 CID_8138 Methyl undec-10-enoate Methyl undec-10-enoate CID_8138 CHEMBL1591973 CHEBI:87493 ZINC000001591830 RWN4DY6S6T SCHEMBL196188 Molport-000-712-098 C=CCCCCCCCCC(=O)OC C=CCCCCCCCCC=O)OC InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 KISVAASFGZJBCY-UHFFFAOYSA-N C=CC;COC(C)=O IMPPAT3_PHYID018263 CID_5280590 Methyl elaidate Methyl elaidate CID_5280590 ZINC000008218511 625736WPN1 SCHEMBL627648 Molport-003-933-240 CCCCCCCC/C=C/CCCCCCCC(=O)OC CCCCCCCC/C=C/CCCCCCCC=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+ QYDYPVFESGNLHU-ZHACJKMWSA-N C/C=C/C;COC(C)=O IMPPAT3_PHYID018264 CHEMSPIDER_67444 Lauryl myristate MFCD00079428 ZINC000082040288 W5V732TTKE SCHEMBL457143 Molport-006-113-887 CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC CCCCCCCCCCCCCC=O)OCCCCCCCCCCCC InChI=1S/C26H52O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2/h3-25H2,1-2H3 DFQOCHPHORLRID-UHFFFAOYSA-N COC(C)=O IMPPAT3_PHYID018265 CID_11030947 (-)-Modhephene (-)-Modhephene CID_11030947 C[C@@H]1CC[C@@]23[C@@]1(CCC2)C(=CC3(C)C)C C[C@@H]CC[C@@][C@@]5CCC5)))C=CC5C)C)))C InChI=1S/C15H24/c1-11-6-9-14-7-5-8-15(11,14)12(2)10-13(14,3)4/h10-11H,5-9H2,1-4H3/t11-,14+,15-/m1/s1 APGXRXFCBZKIAN-BYCMXARLSA-N C1CC23CCCC2(C1)CCC3 C1CC23CCCC2(C1)CCC3 C1=CC23CCCC2(C1)CCC3 CC=C(C)C IMPPAT3_PHYID018266 DRAWN_91 trans-Bisabol-11-ol trans-Bisabol-11-ol CC1=CCC(CC1)/C(=C/CCC(O)(C)C)/C CC=CCCCC6))/C=C/CCCO)C)C)))))/C InChI=1S/C15H26O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h6-7,14,16H,5,8-11H2,1-4H3/b13-6+ AXLLSNSRONSXGV-AWNIVKPZSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C/C=C(/C)C;CO IMPPAT3_PHYID018267 CID_91753249 2-epi-alpha-Funebrene 2-epi-alpha-Funebrene CID_91753249 CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C CC=CC[C@]C[C@H]6CC)C)[C@@H]5CC[C@@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13-,15+/m0/s1 IRAQOCYXUMOFCW-SFDCQRBFSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1=CC2CC3CCCC3(C1)C2 CC=C(C)C IMPPAT3_PHYID018268 CAS_38142-56-2 6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hepta-1,5-dien-4-ol 6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hepta-1,5-dien-4-ol CC(=CC(CC(=C)C1CCC(=CC1)C)O)C CC=CCCC=C)CCCC=CC6))C)))))))O)))C InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14-16H,4,6-8,10H2,1-3H3 HGURSBWDVNEOKP-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=C(C)C;C=C(C)C;CO IMPPAT3_PHYID018269 CID_5367333 11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien 11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien CID_5367333 CC1(C)CC21CC/C=C\CC/C=C/C2 CCC)CC3CC/C=C\CC/C=C/C%10 InChI=1S/C14H22/c1-13(2)12-14(13)10-8-6-4-3-5-7-9-11-14/h4,6-7,9H,3,5,8,10-12H2,1-2H3/b6-4-,9-7+ UYLSRFKRRXFOOH-UNQQQNFISA-N C1CCCCC2(CCCC1)CC2 C1CCCCC2(CCCC1)CC2 C1=CCCC2(CC=CCC1)CC2 C/C=C\C;C/C=C/C IMPPAT3_PHYID018270 CID_9370 2,6-Diiodo-4-nitrophenol 2,6-Diiodo-4-nitrophenol CID_9370 CHEMBL1361334 ZINC000003861130 39S5ZJ6SYN SCHEMBL205059 Molport-003-926-497 [O-][N+](=O)c1cc(I)c(c(c1)I)O [O-][N+]=O)cccI)ccc6)I))O InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H UVGTXNPVQOQFQW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 c1ccccc1 c[N+](=O)[O-];cI;cO IMPPAT3_PHYID018271 CID_112203 2-Oxabicyclo(2.2.2)octan-6-one, 1,3,3-trimethyl-, (1R,4S)- 2-Oxabicyclo(2.2.2)octan-6-one, 1,3,3-trimethyl-, (1R,4S)- CID_112203 O=C1CC2CCC1(C)OC2(C)C O=CCCCCC6C)OC6C)C InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3 CCBAAZXPXFYPBE-UHFFFAOYSA-N CC1CC2CCC1CC2 OC1CC2CCC1OC2 O=C1CC2CCC1OC2 CC(=O)C;COC IMPPAT3_PHYID018272 CID_534313 1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone 1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone CID_534313 COC1=C2CCCCC2CCC1=O COC=CCCCCC6CCC%10=O InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3 BNANBAKHPCHNTA-UHFFFAOYSA-N CC1CCC2CCCCC2C1 OC1CCC2CCCCC2C1 O=C1C=C2CCCCC2CC1 COC(=C(C)C)C(=O)C IMPPAT3_PHYID018273 CID_1563 2-Hydroxytetradecanoic acid 2-Hydroxytetradecanoic acid CID_1563 CHEMBL2004471 CHEBI:59270 SCHEMBL123324 Molport-001-011-666 CCCCCCCCCCCCC(C(=O)O)O CCCCCCCCCCCCCC=O)O))O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17) JYZJYKOZGGEXSX-UHFFFAOYSA-N CO;CC(=O)O IMPPAT3_PHYID018274 CID_44147699 P-mentha-1(7),8-dien-2-ol, acetate, cis- p-Mentha-1(7),8-dien-2-ol, acetate, cis- CID_44147699 MEP6WAS0OH SCHEMBL11877593 CC(=O)O[C@H]1C[C@H](CCC1=C)C(=C)C CC=O)O[C@H]C[C@H]CCC6=C))))C=C)C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3/t11-,12-/m0/s1 CCLNPVCMIJDJLR-RYUDHWBXSA-N CC1CCCCC1 CC1CCCCC1 C=C1CCCCC1 CC(=O)OC;C=C(C)C IMPPAT3_PHYID018275 CAS_65082-66-8 8(15)-Cedren-9-α-yl acetate 8(15)-Cedren-9-α-yl acetate CC(=O)O[C@H]1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C CC=O)O[C@H]C[C@@]C[C@@H]C6=C))C[C@@H]5CC[C@H]8C)))))C)C InChI=1S/C17H26O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15+,17-/m1/s1 UTZBRSREMTWJBB-MEELUSRTSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 CC(=O)OC;C=C(C)C IMPPAT3_PHYID018276 DRAWN_168 14-Oxy-delta-cadinene 14-Oxy-delta-cadinene OCC1=C[C@]2(C(=C(C)CC[C@@H]2C(C)C)CC1)C OCC=C[C@]C=CC)CC[C@@H]6CC)C))))))CC6)))C InChI=1S/C16H26O/c1-11(2)14-7-5-12(3)15-8-6-13(10-17)9-16(14,15)4/h9,11,14,17H,5-8,10H2,1-4H3/t14-,16-/m1/s1 GTFFZTIZMZPHNB-GDBMZVCRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCCC=C2CC1 CO;CC(=CC)C;CC(=C(C)C)C IMPPAT3_PHYID018277 CID_605452 Methyl 7-methylcyclopenta[c]pyran-4-carboxylate Methyl 7-methylcyclopenta[c]pyran-4-carboxylate CID_605452 COC(=O)c1cocc2-c1ccc2C COC=O)ccocc-c6ccc5C InChI=1S/C11H10O3/c1-7-3-4-8-9(7)5-14-6-10(8)11(12)13-2/h3-6H,1-2H3 BIWBVIWBTKFOEV-UHFFFAOYSA-N C1CCC2CCCC2C1 C1CC2CCOCC2C1 c1cc2ccocc-2c1 cC(=O)OC;coc IMPPAT3_PHYID018278 CID_60147454 (3S,3aS,7S,8aR)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene (3S,3aS,7S,8aR)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene CID_60147454 C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C C=CCC[C@@]C[C@@H]6CC)C)[C@H]5CC[C@@H]8C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1 DYLPEFGBWGEFBB-XPCVCDNBSA-N CC1CCC23CCCC2CC1C3 CC1CCC23CCCC2CC1C3 C=C1CCC23CCCC2CC1C3 C=C(C)C IMPPAT3_PHYID018279 CID_124564748 (z,e)-2,6-Dodecadienal (z,e)-2,6-Dodecadienal CID_124564748 CCCCC/C=C/CC/C=C\C=O CCCCC/C=C/CC/C=C\C=O InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6+,11-10- VPEGROOEBNSCCL-WFKFFMJQSA-N C/C=C/C;C/C=C\C=O IMPPAT3_PHYID018280 CID_20055537 (1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene (1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene CID_20055537 CHEBI:172925 CC1=CC[C@]2(CC1)[C@H](C)CC[C@H]2C(=C)C CC=CC[C@]CC6))[C@H]C)CC[C@H]5C=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 DVBSKQAFCDJNSL-ILXRZTDVSA-N C1CCC2(CC1)CCCC2 C1CCC2(CC1)CCCC2 C1=CCC2(CC1)CCCC2 CC=C(C)C;C=C(C)C IMPPAT3_PHYID018281 CID_13893400 3-iso-Thujopsanone 3-iso-Thujopsanone CID_13893400 O=C1C[C@]2(C)CCCC([C@@]32[C@H]([C@H]1C)C3)(C)C O=CC[C@]C)CCCC[C@]6[C@H][C@H]%10C))C3)))C)C InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11+,14+,15+/m1/s1 LFWRAJWJODKLTN-PKIAMQTDSA-N CC1CC2CCCCC23CC3C1 OC1CC2CCCCC23CC3C1 O=C1CC2CCCCC23CC3C1 CC(=O)C IMPPAT3_PHYID018282 CID_6428282 14-Oxy-2-muurolene 14-Oxy-2-muurolene CID_6428282 O=CC1=CC2C(CC1)C(=CC[C@H]2C(C)C)C O=CC=CCCCC6))C=CC[C@H]6CC)C)))))C InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8-10,13-15H,5-7H2,1-3H3/t13-,14?,15?/m0/s1 XOJRZWAZKRAFFU-NFOMZHRRSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1=CC2CCC=CC2CC1 CC=C(C=O)C;CC=C(C)C IMPPAT3_PHYID018283 DRAWN_81 1,10 Beta-Epoxy-6-oxofuranoeremophilane 1,10 beta-Epoxy-6-oxofuranoeremophilane C[C@H]1CC[C@@H]2[C@]3([C@]1(C)C(=O)c1c(C3)occ1C)O2 C[C@H]CC[C@@H][C@][C@]6C)C=O)ccC6)occ5C))))))))O3 InChI=1S/C15H18O3/c1-8-7-17-10-6-15-11(18-15)5-4-9(2)14(15,3)13(16)12(8)10/h7,9,11H,4-6H2,1-3H3/t9-,11+,14-,15+/m0/s1 TYRVJWYZYYPKEA-OCVOHJKQSA-N CC1C2CCCC2CC23CC2CCCC13 OC1C2CCOC2CC23OC2CCCC13 O=C1c2ccoc2CC23OC2CCCC13 C[C@H]1O[C@@]1(C)C;cC(=O)C;coc IMPPAT3_PHYID018284 CID_5358322 (5Z,7Z)-dodeca-5,7-diene (5Z,7Z)-dodeca-5,7-diene CID_5358322 CCCC/C=C\C=C/CCCC CCCC/C=C\C=C/CCCC InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h9-12H,3-8H2,1-2H3/b11-9-,12-10- ZARLDNIZTZBEDV-HWAYABPNSA-N C/C=C\C=C/C IMPPAT3_PHYID018285 DRAWN_202 Ethyl cis-2-octenoate Ethyl cis-2-octenoate CCCCC/C=C\C(=O)OCC CCCCC/C=C\C=O)OCC InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8- AISZSTYLOVXFII-HJWRWDBZSA-N C/C=C\C(=O)OC IMPPAT3_PHYID018286 CID_5364625 (E)-Dodec-3-en-1-ol (E)-Dodec-3-en-1-ol CID_5364625 Molport-006-136-286 CCCCCCCC/C=C/CCO CCCCCCCC/C=C/CCO InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,13H,2-8,11-12H2,1H3/b10-9+ BDGQTWOHKASHQU-MDZDMXLPSA-N C/C=C/C;CO IMPPAT3_PHYID018287 CID_5365646 (5Z,7E)-dodeca-5,7-dien-1-ol (5Z,7E)-dodeca-5,7-dien-1-ol CID_5365646 Molport-046-766-309 CCCC/C=C/C=C\CCCCO CCCC/C=C/C=C\CCCCO InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-8,13H,2-4,9-12H2,1H3/b6-5+,8-7- JUDKGQZMLJXRJX-MDAAKZFYSA-N C/C=C\C=C\C;CO IMPPAT3_PHYID018288 CID_5367661 (Z)-Hexadec-9-en-1-ol (Z)-Hexadec-9-en-1-ol CID_5367661 CHEBI:75623 Molport-003-959-163 CCCCCC/C=C\CCCCCCCCO CCCCCC/C=C\CCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7- LBIYNOAMNIKVKF-FPLPWBNLSA-N CO;C/C=C\C IMPPAT3_PHYID018289 CID_134158890 5-Cedranone 5-Cedranone CID_134158890 O=C1C[C@@]23C[C@@H]([C@H]1C)C([C@@H]3CC[C@H]2C)(C)C O=CC[C@]C[C@@H][C@H]6C))C[C@@H]5CC[C@H]8C)))))C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13+,15+/m1/s1 CHPQWDBBFXQHQC-SGOHARFASA-N CC1CC2CC3CCCC3(C1)C2 OC1CC2CC3CCCC3(C1)C2 O=C1CC2CC3CCCC3(C1)C2 CC(=O)C IMPPAT3_PHYID018290 CID_91750050 Gamma-gurjunenepoxide gamma-Gurjunenepoxide CID_91750050 C[C@H]1CCC2[C@@H](C34C1CCC4(O3)C)C2(C)C C[C@H]CCC[C@@H]CC7CCC5O6)C))))))C3C)C InChI=1S/C15H24O/c1-9-5-6-11-12(13(11,2)3)15-10(9)7-8-14(15,4)16-15/h9-12H,5-8H2,1-4H3/t9-,10?,11?,12+,14?,15?/m0/s1 LUFORWLKICOOBH-UGPICZAJSA-N C1CC2CC2C23CC2CCC3C1 C1CC2CC2C23OC2CCC3C1 C1CC2CC2C23OC2CCC3C1 CC1(C)OC1(C)C IMPPAT3_PHYID018291 CID_609544 1-Hydroxymethyl-3,3,7,11-tetramethyltricyclo[5.4.0.0(4,11)]undecane 1-Hydroxymethyl-3,3,7,11-tetramethyltricyclo[5.4.0.0(4,11)]undecane CID_609544 OCC12CC(C3C2(C)CCCC1(C)CC3)(C)C OCCCCCC5C)CCCC9C)CC8))))))))C)C InChI=1S/C16H28O/c1-13(2)10-16(11-17)14(3)7-5-8-15(16,4)12(13)6-9-14/h12,17H,5-11H2,1-4H3 XPDPKIAYXVHAEN-UHFFFAOYSA-N C1CC2CCC3CCC2C3C1 C1CC2CCC3CCC2C3C1 C1CC2CCC3CCC2C3C1 CO IMPPAT3_PHYID018292 CID_99526 Canarigenin Canarigenin CID_99526 O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,16-19,24,26H,3-10,13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1 UVVGWNHIKZRQLP-MITUEXOSSA-N CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 O=C1C=C(C2CCC3C2CCC2C4CCCC=C4CCC23)CO1 CO;CC(=CC)C;CC1=CC(=O)OC1 IMPPAT3_PHYID018293 CID_5363817 Alpha-ionol alpha-Ionol CID_5363817 CHEMBL4445039 4QI2W5Y52K SCHEMBL1245068 Molport-003-925-062 CC(/C=C/C1C(=CCCC1(C)C)C)O CC/C=C/CC=CCCC6C)C)))))C)))))O InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+ PWDOJWCZWKWKSE-BQYQJAHWSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 C/C=C/C;CC=C(C)C;CO IMPPAT3_PHYID018294 CHEMSPIDER_4926160 2-(8-Hydroxy-1,2,5,5-tetramethyldecahydro-1-naphthalenyl)ethyl acetate 2-(8-Hydroxy-1,2,5,5-tetramethyldecahydro-1-naphthalenyl)ethyl acetate CC(=O)OCCC1(C)C(C)CCC2C1C(O)CCC2(C)C CC=O)OCCCC)CC)CCCC6CO)CCC6C)C InChI=1S/C18H32O3/c1-12-6-7-14-16(15(20)8-9-17(14,3)4)18(12,5)10-11-21-13(2)19/h12,14-16,20H,6-11H2,1-5H3 CNKJWZLVQKLHRE-UHFFFAOYSA-N C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 C1CCC2CCCCC2C1 COC(C)=O;CO IMPPAT3_PHYID018295 CID_91753506 delta-Guajene delta-Guajene CID_91753506 CC(=C)[C@H]1CCC(=C2[C@@H](C1)[C@H](C)CC2)C CC=C)[C@H]CCC=C[C@@H]C7)[C@H]C)CC5)))))C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15+/m1/s1 YHAJBLWYOIUHHM-IPYPFGDCSA-N C1CCC2CCCC2CC1 C1CCC2CCCC2CC1 C1=C2CCCC2CCCC1 C=C(C)C;CC(C)=C(C)C IMPPAT3_PHYID018296 CID_4113470 Margarate Margarate CID_4113470 CHEBI:32366 CCCCCCCCCCCCCCCCC(=O)[O-] CCCCCCCCCCCCCCCCC=O)[O-] InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1 KEMQGTRYUADPNZ-UHFFFAOYSA-M CC(=O)[O-] IMPPAT3_PHYID018297 CID_572161 Cycloheptane, 1-ethenyl-1-methyl-4-methylene-2-(2-methyl-1-propenyl)- Cycloheptane, 1-ethenyl-1-methyl-4-methylene-2-(2-methyl-1-propenyl)- CID_572161 C=CC1(C)CCCC(=C)CC1C=C(C)C C=CCC)CCCC=C)CC7C=CC)C InChI=1S/C15H24/c1-6-15(5)9-7-8-13(4)11-14(15)10-12(2)3/h6,10,14H,1,4,7-9,11H2,2-3,5H3 UWEJZLPARNBCBM-UHFFFAOYSA-N CC1CCCCCC1 CC1CCCCCC1 C=C1CCCCCC1 C=CC;C=C(C)C;CC=C(C)C IMPPAT3_PHYID018298 CID_5367678 1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol 1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol CID_5367678 C/C/1=C/CC(C)(C)/C=C/CC(CCC1)(C)O C/C=C/CCC)C)/C=C/CCCCC\%11)))C)O InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8- ZLMAVMBYWKVCLV-QYKINMCYSA-N C1CCCCCCCCCC1 C1CCCCCCCCCC1 C1=CCCCCCC=CCC1 C/C=C(/C)C;C/C=C/C;CO IMPPAT3_PHYID018299 CID_14038471 10S,11s-Himachala-3(12),4-diene 10s,11s-Himachala-3(12),4-diene CID_14038471 C=C1CC[C@@H]2C(=C1)C(C)(C)CCC[C@@H]2C C=CCC[C@@H]C=C6)CC)C)CCC[C@@H]7C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,12-13H,1,5-9H2,2-4H3/t12-,13-/m0/s1 UPQOJPOSKCDZFM-STQMWFEESA-N CC1CCC2CCCCCC2C1 CC1CCC2CCCCCC2C1 C=C1C=C2CCCCCC2CC1 C=C(C)C=C(C)C IMPPAT3_PHYID018300 CID_579031 (4Alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene CID_579031 CC1CC=C2C1C1C(C1(C)C)CCC2C CCCC=CC5CCC3C)C))CCC7C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3 KDDAGEWDPAMROQ-UHFFFAOYSA-N C1CC2CCCC2C2CC2C1 C1CC2CCCC2C2CC2C1 C1=C2CCCC3CC3C2CC1 CC=C(C)C IMPPAT3_PHYID018301 CID_572162 1-Cycloheptene, 1,4-dimethyl-3-(2-methyl-1-propene-1-yl)-4-vinyl- 1-Cycloheptene, 1,4-dimethyl-3-(2-methyl-1-propene-1-yl)-4-vinyl- CID_572162 C=CC1(C)CCCC(=CC1C=C(C)C)C C=CCC)CCCC=CC7C=CC)C)))))C InChI=1S/C15H24/c1-6-15(5)9-7-8-13(4)11-14(15)10-12(2)3/h6,10-11,14H,1,7-9H2,2-5H3 LNTPAQBSMWDVRZ-UHFFFAOYSA-N C1CCCCCC1 C1CCCCCC1 C1=CCCCCC1 C=CC;CC=C(C)C IMPPAT3_PHYID018302 CID_576719 1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene 1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene CID_576719 C=CC1=CC2C(C1(C)CC2)(C)C C=CC=CCCC5C)CC5)))C)C InChI=1S/C12H18/c1-5-9-8-10-6-7-12(9,4)11(10,2)3/h5,8,10H,1,6-7H2,2-4H3 DNDLHRMVKMCSOS-UHFFFAOYSA-N C1CC2CCC1C2 C1CC2CCC1C2 C1=CC2CCC1C2 C=CC(=CC)C IMPPAT3_PHYID018303 CID_5367370 Cyclododecadiene Cyclododecadiene CID_5367370 C1CCCC/C=C/C=C\CCC1 CCCCC/C=C/C=C\CCC%12 InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-4H,5-12H2/b3-1-,4-2+ RZUNIXAGSKNOIB-HSFFGMMNSA-N C1CCCCCCCCCCC1 C1CCCCCCCCCCC1 C1=CCCCCCCCCC=C1 C/C=C\C=C\C IMPPAT3_PHYID018304 CHEMSPIDER_4515732 (6Z)-6,17-Octadecadienyl acetate (6Z)-6,17-Octadecadienyl acetate C=CCCCCCCCCC/C=C\CCCCCOC(=O)C C=CCCCCCCCCC/C=C\CCCCCOC=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3,13-14H,1,4-12,15-19H2,2H3/b14-13- FZAPQDQLDZNXGM-YPKPFQOOSA-N C=CC;C/C=C\C;COC(C)=O IMPPAT3_PHYID018305 CID_5371125 (E,Z)-2,6-Dimethylocta-2,4,6-triene (E,Z)-2,6-Dimethylocta-2,4,6-triene CID_5371125 ZINC000077045808 7E8T33HY3A SCHEMBL1305738 C/C=C(\C=C\C=C(C)C)/C C/C=C\C=C\C=CC)C)))))/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5- GQVMHMFBVWSSPF-DAIHKBMKSA-N C/C=C(C)\C=C\C=C(C)C IMPPAT3_PHYID018306 CID_735956 N-acetyl-l-tyrosinamide N-Acetyl-L-tyrosinamide CID_735956 ZINC000000154679 X315200H5U SCHEMBL468899 Molport-001-794-332 NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C NC=O)[C@H]Ccccccc6))O))))))NC=O)C InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1 RJNKBEQRBIJDNM-JTQLQIEISA-N C1CCCCC1 C1CCCCC1 c1ccccc1 CC(N)=O;cO;CC(=O)NC IMPPAT3_PHYID018307 CID_282769 Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl- Cyclopentane, 1-(2-decyldodecyl)-2,4-dimethyl- CID_282769 CCCCCCCCCCC(CC1CC(CC1C)C)CCCCCCCCCC CCCCCCCCCCCCCCCCC5C)))C)))))CCCCCCCCCC InChI=1S/C29H58/c1-5-7-9-11-13-15-17-19-21-28(25-29-24-26(3)23-27(29)4)22-20-18-16-14-12-10-8-6-2/h26-29H,5-25H2,1-4H3 JIBZZZWEWJGUOA-UHFFFAOYSA-N C1CCCC1 C1CCCC1 C1CCCC1 IMPPAT3_PHYID018308 CID_545756 Cyclodocosane, ethyl- Cyclodocosane, ethyl- CID_545756 CCC1CCCCCCCCCCCCCCCCCCCCC1 CCCCCCCCCCCCCCCCCCCCCCCC%22 InChI=1S/C24H48/c1-2-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-24/h24H,2-23H2,1H3 KWQCJDUIPGVKAU-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCCCCCCCC1 C1CCCCCCCCCCCCCCCCCCCCC1 IMPPAT3_PHYID018309 CID_629431 Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)- Cyclohexanone, 2-(2-nitro-1(5H)-phenazinylidene)- CID_629431 OC1=C(CCCC1)c1c(ccc2c1nc1ccccc1n2)[N+](=O)[O-] OC=CCCCC6))))cccccc6ncccccc6n%10))))))))))))[N+]=O)[O-] InChI=1S/C18H15N3O3/c22-16-8-4-1-5-11(16)17-15(21(23)24)10-9-14-18(17)20-13-7-3-2-6-12(13)19-14/h2-3,6-7,9-10,22H,1,4-5,8H2 OHSPVDSNSKEFLB-UHFFFAOYSA-N C1CCC(C2CCCC3CC4CCCCC4CC32)CC1 C1CCC(C2CCCC3NC4CCCCC4NC32)CC1 C1=C(c2cccc3nc4ccccc4nc23)CCCC1 cC(=C(O)C)C;cnc;c[N+](=O)[O-] IMPPAT3_PHYID018310 CID_5376935 Trans-1,2-bis(methyldichlorosilyl)ethylene trans-1,2-Bis(methyldichlorosilyl)ethylene CID_5376935 C[Si](/C=C/[Si](Cl)(Cl)C)(Cl)Cl C[Si]/C=C/[Si]Cl)Cl)C))))Cl)Cl InChI=1S/C4H8Cl4Si2/c1-9(5,6)3-4-10(2,7)8/h3-4H,1-2H3/b4-3+ ASOWGRLKUSLAAU-ONEGZZNKSA-N C[Si](Cl)(Cl)/C=C/[Si](C)(Cl)Cl IMPPAT3_PHYID018311 CAS_62600-05-9 cedrandiol,(8s,14)' Cedran-diol, (8S,14)- OCC1(C)C2CC3(C1CCC3C)CCC2(C)O OCCC)CCCC5CCC5C)))))CCC6C)O InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3 YULHLOUAHSEHLD-UHFFFAOYSA-N C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 C1CC2CC3CCCC3(C1)C2 CO IMPPAT3_PHYID018312 CHEMSPIDER_483555 2,7-Dimethyl-3,6-dimethylene-1,7-octadiene 2,7-Dimethyl-3,6-dimethylene-1,7-octadiene C=C(C(=C)C)CCC(=C)C(=C)C C=CC=C)C))CCC=C)C=C)C InChI=1S/C12H18/c1-9(2)11(5)7-8-12(6)10(3)4/h1,3,5-8H2,2,4H3 DNLIDJGQVMJWMU-UHFFFAOYSA-N C=C(C)C(=C)C IMPPAT3_PHYID018313 CID_228010 2,6-Dimethyl-3-cyclohexene-1-carbaldehyde 2,6-Dimethyl-3-cyclohexene-1-carbaldehyde CID_228010 O=CC1C(C)CC=CC1C O=CCCC)CC=CC6C InChI=1S/C9H14O/c1-7-4-3-5-8(2)9(7)6-10/h3-4,6-9H,5H2,1-2H3 CJHVOGFYMKIUAW-UHFFFAOYSA-N C1CCCCC1 C1CCCCC1 C1=CCCCC1 CC=O;CC=CC IMPPAT3_PHYID018314 CID_24832101 Santalol (alpha and beta) Santalol (alpha and beta) CID_24832101 OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)C3C2)/C.OC/C(=C\CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C OC/C=C\CC[C@]C)CC[C@@H]C5C)C3C6))))))))))/C.OC/C=C\CC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 MDCTURIGCBTRQI-DUVCVOTCSA-N CO;C/C=C(\C)C;C=C(C)C